Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133842/Gau-94585.inp" -scrdir="/scratch/webmo-1704971/133842/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 94586. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Apr-2024 ****************************************** ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ----------------------------------------- C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene ----------------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 1 D24 0 H 1 B27 2 A26 3 D25 0 H 2 B28 1 A27 17 D26 0 H 3 B29 4 A28 5 D27 0 Variables: B1 1.309 B2 1.54 B3 1.309 B4 1.54 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.4245 B21 1.4245 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.09 A1 120.00001 A2 120.00001 A3 120.00001 A4 120. A5 120. A6 120. A7 119.99999 A8 119.99999 A9 120. A10 119.99999 A11 120. A12 120. A13 119.99999 A14 119.99999 A15 120.00001 A16 120. A17 120. A18 120. A19 119.99999 A20 120. A21 119.99999 A22 120. A23 120. A24 119.99999 A25 120. A26 120. A27 120. A28 120. D1 0. D2 180. D3 180. D4 180. D5 0. D6 0. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. D13 0. D14 180. D15 0. D16 180. D17 0. D18 0. D19 0. D20 180. D21 180. D22 180. D23 180. D24 0. D25 0. D26 0. D27 0. The following ModRedundant input section has been read: D 1 2 3 4 S 30 12.000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,17) 1.54 estimate D2E/DX2 ! ! R3 R(1,28) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,29) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.309 estimate D2E/DX2 ! ! R7 R(3,30) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,16) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,10) 1.4245 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,15) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,14) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.4245 estimate D2E/DX2 ! ! R17 R(8,13) 1.09 estimate D2E/DX2 ! ! R18 R(9,10) 1.4245 estimate D2E/DX2 ! ! R19 R(9,12) 1.09 estimate D2E/DX2 ! ! R20 R(10,11) 1.09 estimate D2E/DX2 ! ! R21 R(17,18) 1.4245 estimate D2E/DX2 ! ! R22 R(17,22) 1.4245 estimate D2E/DX2 ! ! R23 R(18,19) 1.4245 estimate D2E/DX2 ! ! R24 R(18,27) 1.09 estimate D2E/DX2 ! ! R25 R(19,20) 1.4245 estimate D2E/DX2 ! ! R26 R(19,26) 1.09 estimate D2E/DX2 ! ! R27 R(20,21) 1.4245 estimate D2E/DX2 ! ! R28 R(20,25) 1.09 estimate D2E/DX2 ! ! R29 R(21,22) 1.4245 estimate D2E/DX2 ! ! R30 R(21,24) 1.09 estimate D2E/DX2 ! ! R31 R(22,23) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,28) 120.0 estimate D2E/DX2 ! ! A3 A(17,1,28) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,29) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,29) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,30) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,30) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,16) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A18 A(7,6,15) 120.0 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,14) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,13) 120.0 estimate D2E/DX2 ! ! A24 A(9,8,13) 120.0 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A26 A(8,9,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A28 A(5,10,9) 120.0 estimate D2E/DX2 ! ! A29 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A30 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A31 A(1,17,18) 120.0 estimate D2E/DX2 ! ! A32 A(1,17,22) 120.0 estimate D2E/DX2 ! ! A33 A(18,17,22) 120.0 estimate D2E/DX2 ! ! A34 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A35 A(17,18,27) 120.0 estimate D2E/DX2 ! ! A36 A(19,18,27) 120.0 estimate D2E/DX2 ! ! A37 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A38 A(18,19,26) 120.0 estimate D2E/DX2 ! ! A39 A(20,19,26) 120.0 estimate D2E/DX2 ! ! A40 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A41 A(19,20,25) 120.0 estimate D2E/DX2 ! ! A42 A(21,20,25) 120.0 estimate D2E/DX2 ! ! A43 A(20,21,22) 120.0 estimate D2E/DX2 ! ! A44 A(20,21,24) 120.0 estimate D2E/DX2 ! ! A45 A(22,21,24) 120.0 estimate D2E/DX2 ! ! A46 A(17,22,21) 120.0 estimate D2E/DX2 ! ! A47 A(17,22,23) 120.0 estimate D2E/DX2 ! ! A48 A(21,22,23) 120.0 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,29) 0.0 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(28,1,2,29) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,17,18) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,17,22) 180.0 estimate D2E/DX2 ! ! D7 D(28,1,17,18) 180.0 estimate D2E/DX2 ! ! D8 D(28,1,17,22) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(1,2,3,30) 180.0 estimate D2E/DX2 ! ! D11 D(29,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(29,2,3,30) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D15 D(30,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(30,3,4,16) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 0.0 estimate D2E/DX2 ! ! D19 D(16,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(16,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(4,5,6,15) 0.0 estimate D2E/DX2 ! ! D23 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(10,5,6,15) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,10,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,10,11) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,10,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,10,11) 180.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,14) 180.0 estimate D2E/DX2 ! ! D31 D(15,6,7,8) 180.0 estimate D2E/DX2 ! ! D32 D(15,6,7,14) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,13) 180.0 estimate D2E/DX2 ! ! D35 D(14,7,8,9) 180.0 estimate D2E/DX2 ! ! D36 D(14,7,8,13) 0.0 estimate D2E/DX2 ! ! D37 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,12) 180.0 estimate D2E/DX2 ! ! D39 D(13,8,9,10) 180.0 estimate D2E/DX2 ! ! D40 D(13,8,9,12) 0.0 estimate D2E/DX2 ! ! D41 D(8,9,10,5) 0.0 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D43 D(12,9,10,5) 180.0 estimate D2E/DX2 ! ! D44 D(12,9,10,11) 0.0 estimate D2E/DX2 ! ! D45 D(1,17,18,19) 180.0 estimate D2E/DX2 ! ! D46 D(1,17,18,27) 0.0 estimate D2E/DX2 ! ! D47 D(22,17,18,19) 0.0 estimate D2E/DX2 ! ! D48 D(22,17,18,27) 180.0 estimate D2E/DX2 ! ! D49 D(1,17,22,21) 180.0 estimate D2E/DX2 ! ! D50 D(1,17,22,23) 0.0 estimate D2E/DX2 ! ! D51 D(18,17,22,21) 0.0 estimate D2E/DX2 ! ! D52 D(18,17,22,23) 180.0 estimate D2E/DX2 ! ! D53 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D54 D(17,18,19,26) 180.0 estimate D2E/DX2 ! ! D55 D(27,18,19,20) 180.0 estimate D2E/DX2 ! ! D56 D(27,18,19,26) 0.0 estimate D2E/DX2 ! ! D57 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D58 D(18,19,20,25) 180.0 estimate D2E/DX2 ! ! D59 D(26,19,20,21) 180.0 estimate D2E/DX2 ! ! D60 D(26,19,20,25) 0.0 estimate D2E/DX2 ! ! D61 D(19,20,21,22) 0.0 estimate D2E/DX2 ! ! D62 D(19,20,21,24) 180.0 estimate D2E/DX2 ! ! D63 D(25,20,21,22) 180.0 estimate D2E/DX2 ! ! D64 D(25,20,21,24) 0.0 estimate D2E/DX2 ! ! D65 D(20,21,22,17) 0.0 estimate D2E/DX2 ! ! D66 D(20,21,22,23) 180.0 estimate D2E/DX2 ! ! D67 D(24,21,22,17) 180.0 estimate D2E/DX2 ! ! D68 D(24,21,22,23) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 31 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 1.309000 3 6 0 1.333679 0.000000 2.079000 4 6 0 2.467306 0.000000 1.424500 5 6 0 3.800985 0.000000 2.194500 6 6 0 5.034638 0.000000 1.482251 7 6 0 6.268292 0.000000 2.194501 8 6 0 6.268292 0.000000 3.619001 9 6 0 5.034638 0.000000 4.331250 10 6 0 3.800985 0.000000 3.619000 11 1 0 2.857017 0.000000 4.164000 12 1 0 5.034638 0.000000 5.421251 13 1 0 7.212259 0.000000 4.164001 14 1 0 7.212259 0.000000 1.649501 15 1 0 5.034639 0.000000 0.392250 16 1 0 2.467306 0.000000 0.334500 17 6 0 -1.333679 0.000000 -0.770000 18 6 0 -2.567332 0.000000 -0.057750 19 6 0 -3.800985 0.000000 -0.770001 20 6 0 -3.800985 0.000000 -2.194500 21 6 0 -2.567332 0.000000 -2.906750 22 6 0 -1.333679 0.000000 -2.194500 23 1 0 -0.389711 0.000000 -2.739500 24 1 0 -2.567332 0.000000 -3.996750 25 1 0 -4.744953 0.000000 -2.739500 26 1 0 -4.744953 0.000000 -0.225000 27 1 0 -2.567332 0.000000 1.032250 28 1 0 0.943968 0.000000 -0.545000 29 1 0 -0.943968 0.000000 1.854000 30 1 0 1.333679 0.000000 3.169000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.470008 1.540000 0.000000 4 C 2.849000 2.470008 1.309000 0.000000 5 C 4.389000 3.902768 2.470008 1.540000 0.000000 6 C 5.248300 5.037618 3.748761 2.567982 1.424500 7 C 6.641334 6.330529 4.935964 3.878194 2.467306 8 C 7.238000 6.680388 5.169333 4.389000 2.849000 9 C 6.641334 5.872102 4.332405 3.878194 2.467306 10 C 5.248300 4.447875 2.908471 2.567982 1.424500 11 H 5.049896 4.039007 2.582206 2.767081 2.184034 12 H 7.398482 6.500630 4.986756 4.750285 3.454536 13 H 8.328000 7.756785 6.237382 5.479000 3.939000 14 H 7.398482 7.220293 5.894250 4.750285 3.454536 15 H 5.049896 5.117423 4.067214 2.767081 2.184034 16 H 2.489878 2.652782 2.080479 1.090000 2.288733 17 C 1.540000 2.470008 3.902768 4.389000 5.929000 18 C 2.567982 2.908471 4.447875 5.248300 6.754858 19 C 3.878194 4.332405 5.872102 6.641334 8.159548 20 C 4.389000 5.169333 6.680388 7.238000 8.778000 21 C 3.878194 4.935964 6.330529 6.641334 8.159548 22 C 2.567982 3.748761 5.037619 5.248300 6.754858 23 H 2.767081 4.067214 5.117423 5.049896 6.473507 24 H 4.750285 5.894250 7.220293 7.398482 8.881838 25 H 5.479000 6.237382 7.756785 8.328000 9.868000 26 H 4.750285 4.986756 6.500630 7.398482 8.881838 27 H 2.767081 2.582206 4.039007 5.049896 6.473507 28 H 1.090000 2.080479 2.652782 2.489878 3.958208 29 H 2.080479 1.090000 2.288733 3.438206 4.757155 30 H 3.438206 2.288733 1.090000 2.080479 2.652782 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 H 3.454535 3.939000 3.454536 2.184034 1.090000 12 H 3.939000 3.454535 2.184034 1.090000 2.184034 13 H 3.454535 2.184034 1.090000 2.184034 3.454535 14 H 2.184034 1.090000 2.184034 3.454535 3.939000 15 H 1.090000 2.184034 3.454536 3.939000 3.454535 16 H 2.812210 4.231677 5.023488 4.750285 3.544946 17 C 6.754858 8.159548 8.778000 8.159548 6.754858 18 C 7.756388 9.118162 9.570096 8.778000 7.353500 19 C 9.118162 10.496600 10.984246 10.202500 8.778000 20 C 9.570096 10.984246 11.627000 10.984246 9.570096 21 C 8.778000 10.202500 10.984246 10.496600 9.118162 22 C 7.353500 8.778000 9.570096 9.118162 7.756388 23 H 6.873627 8.286939 9.206494 8.911738 7.615278 24 H 9.370667 10.788875 11.664815 11.275883 9.927493 25 H 10.651929 12.067971 12.717000 12.067971 10.651929 26 H 9.927493 11.275883 11.664815 10.788875 9.370667 27 H 7.615278 8.911738 9.206494 8.286939 6.873627 28 H 4.565450 5.987762 6.759240 6.364857 5.049896 29 H 5.990153 7.220293 7.425087 6.471515 5.062589 30 H 4.067214 5.029916 4.955089 3.879166 2.508007 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 15 H 4.355242 5.029000 4.355242 2.514500 0.000000 16 H 3.849279 5.697914 6.097512 4.923800 2.567982 17 C 6.473507 8.881838 9.868000 8.881838 6.473507 18 C 6.873627 9.370667 10.651929 9.927493 7.615278 19 C 8.286939 10.788875 12.067971 11.275883 8.911738 20 C 9.206494 11.664815 12.717000 11.664815 9.206494 21 C 8.911738 11.275883 12.067971 10.788875 8.286939 22 C 7.615278 9.927493 10.651929 9.370667 6.873627 23 H 7.628864 9.799052 10.268801 8.778000 6.263500 24 H 9.799052 12.103251 12.737278 11.292500 8.778000 25 H 10.268801 12.737278 13.807000 12.737278 10.268801 26 H 8.778000 11.292500 12.737278 12.103251 9.799052 27 H 6.263500 8.778000 10.268801 9.799052 7.628864 28 H 5.082760 7.233929 7.840036 6.641334 4.196668 29 H 4.447875 6.961969 8.477036 8.158791 6.154709 30 H 1.819502 4.332405 5.962192 6.071786 4.626818 16 17 18 19 20 16 H 0.000000 17 C 3.958208 0.000000 18 C 5.049896 1.424500 0.000000 19 C 6.364857 2.467306 1.424500 0.000000 20 C 6.759240 2.849000 2.467306 1.424500 0.000000 21 C 5.987762 2.467306 2.849000 2.467306 1.424500 22 C 4.565450 1.424500 2.467306 2.849000 2.467306 23 H 4.196668 2.184034 3.454535 3.939000 3.454536 24 H 6.641334 3.454536 3.939000 3.454535 2.184034 25 H 7.840036 3.939000 3.454535 2.184034 1.090000 26 H 7.233929 3.454536 2.184034 1.090000 2.184034 27 H 5.082760 2.184034 1.090000 2.184034 3.454536 28 H 1.759000 2.288733 3.544946 4.750285 5.023488 29 H 3.734391 2.652782 2.508007 3.879166 4.955089 30 H 3.052786 4.757155 5.062589 6.471515 7.425087 21 22 23 24 25 21 C 0.000000 22 C 1.424500 0.000000 23 H 2.184034 1.090000 0.000000 24 H 1.090000 2.184034 2.514500 0.000000 25 H 2.184034 3.454535 4.355242 2.514500 0.000000 26 H 3.454535 3.939000 5.029000 4.355242 2.514500 27 H 3.939000 3.454535 4.355242 5.029000 4.355242 28 H 4.231677 2.812210 2.567982 4.923800 6.097512 29 H 5.029916 4.067214 4.626818 6.071786 5.962192 30 H 7.220293 5.990153 6.154709 8.158791 8.477036 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 H 5.697914 3.849279 0.000000 29 H 4.332405 1.819502 3.052786 0.000000 30 H 6.961969 4.447875 3.734391 2.630000 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): 2.2820886 0.1554001 0.1454927 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4889053778 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 5.41D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.077879390 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.20721 -10.20721 -10.19726 -10.19726 -10.19649 Alpha occ. eigenvalues -- -10.19649 -10.19497 -10.19497 -10.19486 -10.19486 Alpha occ. eigenvalues -- -10.19480 -10.19480 -10.19226 -10.19212 -10.19104 Alpha occ. eigenvalues -- -10.19099 -0.84587 -0.84130 -0.81078 -0.77070 Alpha occ. eigenvalues -- -0.73690 -0.73650 -0.73250 -0.70010 -0.62658 Alpha occ. eigenvalues -- -0.60707 -0.60153 -0.58733 -0.57238 -0.52463 Alpha occ. eigenvalues -- -0.52100 -0.50557 -0.47811 -0.45697 -0.45612 Alpha occ. eigenvalues -- -0.44269 -0.43353 -0.41909 -0.41745 -0.41696 Alpha occ. eigenvalues -- -0.40968 -0.37273 -0.36641 -0.36593 -0.36012 Alpha occ. eigenvalues -- -0.34338 -0.33921 -0.33685 -0.32999 -0.32325 Alpha occ. eigenvalues -- -0.28121 -0.24539 -0.24528 -0.24047 -0.20030 Alpha virt. eigenvalues -- -0.05072 -0.00857 -0.00475 -0.00062 0.03893 Alpha virt. eigenvalues -- 0.08243 0.09340 0.09668 0.09871 0.12373 Alpha virt. eigenvalues -- 0.12874 0.14599 0.15205 0.15915 0.15944 Alpha virt. eigenvalues -- 0.16476 0.17005 0.17420 0.17871 0.20050 Alpha virt. eigenvalues -- 0.21924 0.25037 0.25393 0.26328 0.27149 Alpha virt. eigenvalues -- 0.28755 0.29068 0.30770 0.31966 0.32173 Alpha virt. eigenvalues -- 0.33230 0.35990 0.39644 0.40861 0.43916 Alpha virt. eigenvalues -- 0.48492 0.50776 0.51792 0.51925 0.52241 Alpha virt. eigenvalues -- 0.52696 0.53451 0.54076 0.54961 0.55941 Alpha virt. eigenvalues -- 0.56989 0.57139 0.57485 0.58503 0.58912 Alpha virt. eigenvalues -- 0.59101 0.59429 0.59452 0.59673 0.59996 Alpha virt. eigenvalues -- 0.61203 0.61371 0.61970 0.62482 0.62546 Alpha virt. eigenvalues -- 0.63406 0.63982 0.65805 0.67104 0.67130 Alpha virt. eigenvalues -- 0.68310 0.69747 0.72722 0.74769 0.76439 Alpha virt. eigenvalues -- 0.78286 0.79700 0.81449 0.82819 0.83096 Alpha virt. eigenvalues -- 0.83644 0.83874 0.84508 0.85558 0.86508 Alpha virt. eigenvalues -- 0.87982 0.90598 0.91022 0.91754 0.92656 Alpha virt. eigenvalues -- 0.93415 0.93902 0.94344 0.96534 0.97439 Alpha virt. eigenvalues -- 0.97990 1.00167 1.01845 1.04704 1.05312 Alpha virt. eigenvalues -- 1.05856 1.09890 1.11098 1.12337 1.13407 Alpha virt. eigenvalues -- 1.14418 1.17036 1.18452 1.20153 1.22135 Alpha virt. eigenvalues -- 1.25456 1.25688 1.26025 1.29786 1.31735 Alpha virt. eigenvalues -- 1.33191 1.34035 1.36061 1.42706 1.42822 Alpha virt. eigenvalues -- 1.43900 1.43934 1.44550 1.44777 1.46922 Alpha virt. eigenvalues -- 1.47399 1.48970 1.48977 1.50422 1.50951 Alpha virt. eigenvalues -- 1.51035 1.55870 1.56735 1.56968 1.64129 Alpha virt. eigenvalues -- 1.71047 1.73397 1.73786 1.78794 1.79008 Alpha virt. eigenvalues -- 1.79423 1.79765 1.86190 1.86903 1.86976 Alpha virt. eigenvalues -- 1.90905 1.91353 1.92252 1.96149 1.96526 Alpha virt. eigenvalues -- 1.98057 1.98778 2.01568 2.02146 2.03553 Alpha virt. eigenvalues -- 2.09569 2.09969 2.10614 2.11422 2.11925 Alpha virt. eigenvalues -- 2.12563 2.12772 2.17131 2.17815 2.21866 Alpha virt. eigenvalues -- 2.22708 2.24708 2.26898 2.27324 2.27942 Alpha virt. eigenvalues -- 2.27948 2.30459 2.36702 2.37102 2.38016 Alpha virt. eigenvalues -- 2.42386 2.46635 2.52247 2.52914 2.55885 Alpha virt. eigenvalues -- 2.57179 2.57325 2.60659 2.61540 2.62832 Alpha virt. eigenvalues -- 2.65085 2.67530 2.69806 2.70279 2.71689 Alpha virt. eigenvalues -- 2.72537 2.73009 2.73841 2.83174 2.90009 Alpha virt. eigenvalues -- 2.91057 2.96048 3.08513 3.09427 3.18391 Alpha virt. eigenvalues -- 3.33574 3.35094 4.04763 4.05095 4.08281 Alpha virt. eigenvalues -- 4.09041 4.09607 4.11291 4.11298 4.19892 Alpha virt. eigenvalues -- 4.21752 4.32484 4.32523 4.34506 4.40856 Alpha virt. eigenvalues -- 4.49582 4.67573 4.68938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004140 0.622120 -0.024783 -0.021173 0.000648 0.000013 2 C 0.622120 4.950250 0.366805 -0.024782 0.003681 -0.000180 3 C -0.024783 0.366805 4.950244 0.622121 -0.017360 0.006197 4 C -0.021173 -0.024782 0.622121 5.004139 0.374468 -0.041309 5 C 0.000648 0.003681 -0.017360 0.374468 4.654475 0.510042 6 C 0.000013 -0.000180 0.006197 -0.041309 0.510042 5.026363 7 C -0.000000 0.000002 -0.000254 0.005047 -0.012394 0.501817 8 C 0.000000 0.000000 0.000011 0.000368 -0.030807 -0.035924 9 C 0.000000 -0.000007 0.000309 0.005490 -0.016624 -0.037962 10 C -0.000022 0.000609 -0.014287 -0.054675 0.524446 -0.060512 11 H 0.000006 0.000104 0.003891 -0.015502 -0.036036 0.005592 12 H -0.000000 -0.000000 0.000014 -0.000149 0.003055 0.000688 13 H 0.000000 -0.000000 -0.000000 0.000004 0.000501 0.004184 14 H -0.000000 -0.000000 0.000002 -0.000132 0.003050 -0.037688 15 H -0.000001 -0.000003 0.000161 -0.008783 -0.041002 0.354604 16 H 0.004630 -0.016801 -0.056497 0.346994 -0.037142 -0.006755 17 C 0.374468 -0.017361 0.003681 0.000648 -0.000006 0.000000 18 C -0.054675 -0.014286 0.000609 -0.000022 -0.000000 0.000000 19 C 0.005490 0.000309 -0.000007 0.000000 -0.000000 -0.000000 20 C 0.000368 0.000011 0.000000 0.000000 0.000000 -0.000000 21 C 0.005047 -0.000254 0.000002 -0.000000 -0.000000 0.000000 22 C -0.041309 0.006197 -0.000180 0.000013 0.000000 -0.000000 23 H -0.008783 0.000161 -0.000003 -0.000001 -0.000000 0.000000 24 H -0.000132 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000004 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000149 0.000014 -0.000000 -0.000000 0.000000 -0.000000 27 H -0.015502 0.003891 0.000104 0.000006 0.000000 0.000000 28 H 0.346995 -0.056497 -0.016801 0.004630 0.000445 0.000006 29 H -0.052009 0.353232 -0.037099 0.004251 -0.000072 0.000001 30 H 0.004251 -0.037099 0.353232 -0.052009 -0.017131 0.000085 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000022 0.000006 -0.000000 2 C 0.000002 0.000000 -0.000007 0.000609 0.000104 -0.000000 3 C -0.000254 0.000011 0.000309 -0.014287 0.003891 0.000014 4 C 0.005047 0.000368 0.005490 -0.054675 -0.015502 -0.000149 5 C -0.012394 -0.030807 -0.016624 0.524446 -0.036036 0.003055 6 C 0.501817 -0.035924 -0.037962 -0.060512 0.005592 0.000688 7 C 4.890297 0.539079 -0.025200 -0.036883 0.000179 0.004030 8 C 0.539079 4.875142 0.533861 -0.035926 0.004097 -0.041089 9 C -0.025200 0.533861 4.890521 0.513775 -0.043725 0.356447 10 C -0.036883 -0.035926 0.513775 5.009893 0.347130 -0.037919 11 H 0.000179 0.004097 -0.043725 0.347130 0.600305 -0.004283 12 H 0.004030 -0.041089 0.356447 -0.037919 -0.004283 0.590609 13 H -0.041560 0.358749 -0.041591 0.004263 -0.000149 -0.004661 14 H 0.356294 -0.040987 0.004103 0.000650 0.000013 -0.000155 15 H -0.044504 0.004155 0.000244 0.005219 -0.000143 0.000013 16 H 0.000117 -0.000007 -0.000077 0.004594 -0.000145 0.000001 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 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 C 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 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000001 0.000000 -0.000000 -0.000001 0.000004 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000012 0.000000 30 H 0.000008 -0.000018 0.000434 0.003767 0.005486 0.000015 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000001 0.004630 0.374468 -0.054675 2 C -0.000000 -0.000000 -0.000003 -0.016801 -0.017361 -0.014286 3 C -0.000000 0.000002 0.000161 -0.056497 0.003681 0.000609 4 C 0.000004 -0.000132 -0.008783 0.346994 0.000648 -0.000022 5 C 0.000501 0.003050 -0.041002 -0.037142 -0.000006 -0.000000 6 C 0.004184 -0.037688 0.354604 -0.006755 0.000000 0.000000 7 C -0.041560 0.356294 -0.044504 0.000117 -0.000000 -0.000000 8 C 0.358749 -0.040987 0.004155 -0.000007 0.000000 -0.000000 9 C -0.041591 0.004103 0.000244 -0.000077 -0.000000 0.000000 10 C 0.004263 0.000650 0.005219 0.004594 -0.000000 0.000000 11 H -0.000149 0.000013 -0.000143 -0.000145 0.000000 0.000000 12 H -0.004661 -0.000155 0.000013 0.000001 0.000000 0.000000 13 H 0.593724 -0.004679 -0.000150 -0.000000 -0.000000 -0.000000 14 H -0.004679 0.590995 -0.004421 -0.000003 -0.000000 0.000000 15 H -0.000150 -0.004421 0.598947 0.005227 -0.000000 -0.000000 16 H -0.000000 -0.000003 0.005227 0.611423 0.000445 -0.000001 17 C -0.000000 -0.000000 -0.000000 0.000445 4.654471 0.524448 18 C -0.000000 0.000000 -0.000000 -0.000001 0.524448 5.009893 19 C -0.000000 0.000000 0.000000 -0.000000 -0.016625 0.513775 20 C 0.000000 -0.000000 0.000000 0.000000 -0.030807 -0.035926 21 C -0.000000 -0.000000 -0.000000 -0.000001 -0.012394 -0.036883 22 C 0.000000 -0.000000 0.000000 0.000006 0.510038 -0.060513 23 H 0.000000 0.000000 0.000000 -0.000004 -0.041002 0.005219 24 H 0.000000 0.000000 0.000000 0.000000 0.003050 0.000650 25 H 0.000000 0.000000 0.000000 0.000000 0.000501 0.004263 26 H 0.000000 -0.000000 -0.000000 0.000000 0.003055 -0.037919 27 H -0.000000 0.000000 0.000000 0.000004 -0.036036 0.347130 28 H 0.000000 0.000000 -0.000004 0.004076 -0.037142 0.004594 29 H -0.000000 0.000000 0.000000 -0.000056 -0.017130 0.003768 30 H -0.000000 0.000000 0.000007 0.006983 -0.000072 -0.000000 19 20 21 22 23 24 1 C 0.005490 0.000368 0.005047 -0.041309 -0.008783 -0.000132 2 C 0.000309 0.000011 -0.000254 0.006197 0.000161 0.000002 3 C -0.000007 0.000000 0.000002 -0.000180 -0.000003 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000013 -0.000001 -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 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 10 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000001 0.000006 -0.000004 0.000000 17 C -0.016625 -0.030807 -0.012394 0.510038 -0.041002 0.003050 18 C 0.513775 -0.035926 -0.036883 -0.060513 0.005219 0.000650 19 C 4.890522 0.533862 -0.025200 -0.037963 0.000244 0.004103 20 C 0.533862 4.875142 0.539078 -0.035924 0.004155 -0.040987 21 C -0.025200 0.539078 4.890294 0.501818 -0.044504 0.356294 22 C -0.037963 -0.035924 0.501818 5.026369 0.354604 -0.037688 23 H 0.000244 0.004155 -0.044504 0.354604 0.598946 -0.004421 24 H 0.004103 -0.040987 0.356294 -0.037688 -0.004421 0.590997 25 H -0.041591 0.358749 -0.041560 0.004184 -0.000150 -0.004679 26 H 0.356447 -0.041088 0.004030 0.000688 0.000013 -0.000155 27 H -0.043724 0.004097 0.000179 0.005593 -0.000143 0.000013 28 H -0.000077 -0.000007 0.000117 -0.006755 0.005227 -0.000003 29 H 0.000434 -0.000018 0.000008 0.000085 0.000007 0.000000 30 H -0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000004 -0.000149 -0.015502 0.346995 -0.052009 0.004251 2 C -0.000000 0.000014 0.003891 -0.056497 0.353232 -0.037099 3 C -0.000000 -0.000000 0.000104 -0.016801 -0.037099 0.353232 4 C 0.000000 -0.000000 0.000006 0.004630 0.004251 -0.052009 5 C -0.000000 0.000000 0.000000 0.000445 -0.000072 -0.017131 6 C 0.000000 -0.000000 0.000000 0.000006 0.000001 0.000085 7 C -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000008 8 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000018 9 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000434 10 C -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.003767 11 H -0.000000 -0.000000 0.000000 0.000004 0.000012 0.005486 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000015 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 -0.000004 0.000000 0.000007 16 H 0.000000 0.000000 0.000004 0.004076 -0.000056 0.006983 17 C 0.000501 0.003055 -0.036036 -0.037142 -0.017130 -0.000072 18 C 0.004263 -0.037919 0.347130 0.004594 0.003768 -0.000000 19 C -0.041591 0.356447 -0.043724 -0.000077 0.000434 -0.000000 20 C 0.358749 -0.041088 0.004097 -0.000007 -0.000018 0.000000 21 C -0.041560 0.004030 0.000179 0.000117 0.000008 -0.000000 22 C 0.004184 0.000688 0.005593 -0.006755 0.000085 0.000001 23 H -0.000150 0.000013 -0.000143 0.005227 0.000007 0.000000 24 H -0.004679 -0.000155 0.000013 -0.000003 0.000000 0.000000 25 H 0.593724 -0.004661 -0.000149 -0.000000 -0.000000 -0.000000 26 H -0.004661 0.590608 -0.004283 0.000001 0.000015 0.000000 27 H -0.000149 -0.004283 0.600306 -0.000145 0.005486 0.000012 28 H -0.000000 0.000001 -0.000145 0.611424 0.006983 -0.000056 29 H -0.000000 0.000015 0.005486 0.006983 0.603678 -0.003436 30 H -0.000000 0.000000 0.000012 -0.000056 -0.003436 0.603679 Mulliken charges: 1 1 C -0.149643 2 C -0.140116 3 C -0.140112 4 C -0.149643 5 C 0.133765 6 C -0.189259 7 C -0.136074 8 C -0.130705 9 C -0.139999 10 C -0.174120 11 H 0.133162 12 H 0.133383 13 H 0.131365 14 H 0.132957 15 H 0.130433 16 H 0.132987 17 C 0.133770 18 C -0.174122 19 C -0.140000 20 C -0.130705 21 C -0.136071 22 C -0.189261 23 H 0.130433 24 H 0.132956 25 H 0.131365 26 H 0.133384 27 H 0.133162 28 H 0.132987 29 H 0.131862 30 H 0.131861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016656 2 C -0.008255 3 C -0.008251 4 C -0.016656 5 C 0.133765 6 C -0.058827 7 C -0.003117 8 C 0.000660 9 C -0.006616 10 C -0.040957 17 C 0.133770 18 C -0.040960 19 C -0.006617 20 C 0.000660 21 C -0.003115 22 C -0.058828 Electronic spatial extent (au): = 7763.0009 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0344 Y= 0.0000 Z= 0.0596 Tot= 0.0688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3081 YY= -101.5120 ZZ= -81.6831 XY= -0.0000 XZ= -0.3453 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1929 YY= -13.0109 ZZ= 6.8180 XY= -0.0000 XZ= -0.3453 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.8647 YYY= 0.0000 ZZZ= -204.3827 XYY= -117.9979 XXY= -0.0000 XXZ= -69.4247 XZZ= -95.0390 YZZ= 0.0000 YYZ= -84.8294 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6785.0111 YYYY= -105.8192 ZZZZ= -2831.4183 XXXY= -0.0000 XXXZ= -1810.9403 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -1805.0372 ZZZY= -0.0000 XXYY= -1419.4289 XXZZ= -1602.3040 YYZZ= -600.4727 XXYZ= -0.0000 YYXZ= -750.4491 ZZXY= -0.0000 N-N= 8.694889053778D+02 E-N=-3.168593691633D+03 KE= 6.111513630602D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048414111 -0.000000000 -0.050682866 2 6 0.041254658 -0.000000000 0.057788642 3 6 -0.070677613 -0.000000000 -0.006834602 4 6 0.068102359 0.000000000 0.016589848 5 6 -0.014258567 -0.000000000 -0.017083860 6 6 0.006164572 0.000000000 0.024665495 7 6 -0.020234864 -0.000000000 0.011466912 8 6 -0.016933166 0.000000000 -0.012032568 9 6 -0.004137769 -0.000000000 -0.024464665 10 6 0.029346385 0.000000000 -0.002964607 11 1 0.006944965 0.000000000 0.000266303 12 1 -0.000235271 -0.000000000 -0.002627208 13 1 -0.002305366 -0.000000000 -0.001365924 14 1 -0.002305583 0.000000000 0.001229473 15 1 -0.000633832 -0.000000000 0.002482710 16 1 0.010711260 0.000000000 0.005727230 17 6 0.021925431 -0.000000000 0.003804458 18 6 -0.012106144 -0.000000000 -0.026900028 19 6 0.023255545 -0.000000000 -0.008648508 20 6 0.018887065 0.000000000 0.008648207 21 6 0.000186657 -0.000000000 0.023257839 22 6 -0.024441964 0.000000000 0.006994354 23 1 -0.001833442 0.000000000 0.001790996 24 1 0.000087970 0.000000000 0.002611357 25 1 0.002335701 -0.000000000 0.001313388 26 1 0.002392902 0.000000000 -0.001109840 27 1 -0.003705800 0.000000000 -0.005878934 28 1 -0.010315825 -0.000000000 -0.006407448 29 1 0.009358875 -0.000000000 0.004310975 30 1 -0.008415029 0.000000000 -0.005947130 ------------------------------------------------------------------- Cartesian Forces: Max 0.070677613 RMS 0.017565055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051213300 RMS 0.012532391 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01001 0.01295 0.01295 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03293 Eigenvalues --- 0.03293 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 0.23483 0.23483 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.38584 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 0.647541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.97297351D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.08550490 RMS(Int)= 0.00173957 Iteration 2 RMS(Cart)= 0.00273744 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 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 2.47365 0.05121 0.00000 0.05209 0.05209 2.52574 R2 2.91018 -0.02631 0.00000 -0.05488 -0.05488 2.85530 R3 2.05980 -0.00573 0.00000 -0.01011 -0.01011 2.04969 R4 2.91018 -0.02179 0.00000 -0.04545 -0.04545 2.86473 R5 2.05980 -0.00595 0.00000 -0.01050 -0.01050 2.04931 R6 2.47365 0.05121 0.00000 0.05210 0.05210 2.52575 R7 2.05980 -0.00595 0.00000 -0.01049 -0.01049 2.04931 R8 2.91018 -0.02631 0.00000 -0.05489 -0.05489 2.85529 R9 2.05980 -0.00573 0.00000 -0.01010 -0.01010 2.04970 R10 2.69191 -0.01974 0.00000 -0.02947 -0.02946 2.66245 R11 2.69191 -0.01542 0.00000 -0.02289 -0.02289 2.66903 R12 2.69191 -0.02603 0.00000 -0.03928 -0.03928 2.65264 R13 2.05980 -0.00248 0.00000 -0.00438 -0.00438 2.05542 R14 2.69191 -0.02777 0.00000 -0.04217 -0.04217 2.64974 R15 2.05980 -0.00261 0.00000 -0.00461 -0.00461 2.05520 R16 2.69191 -0.02487 0.00000 -0.03774 -0.03774 2.65417 R17 2.05980 -0.00268 0.00000 -0.00473 -0.00473 2.05507 R18 2.69191 -0.02783 0.00000 -0.04186 -0.04187 2.65005 R19 2.05980 -0.00263 0.00000 -0.00463 -0.00463 2.05517 R20 2.05980 -0.00588 0.00000 -0.01038 -0.01038 2.04943 R21 2.69191 -0.01542 0.00000 -0.02288 -0.02288 2.66903 R22 2.69191 -0.01974 0.00000 -0.02947 -0.02946 2.66245 R23 2.69191 -0.02783 0.00000 -0.04186 -0.04187 2.65005 R24 2.05980 -0.00588 0.00000 -0.01037 -0.01037 2.04943 R25 2.69191 -0.02487 0.00000 -0.03774 -0.03775 2.65417 R26 2.05980 -0.00263 0.00000 -0.00463 -0.00463 2.05517 R27 2.69191 -0.02777 0.00000 -0.04217 -0.04217 2.64974 R28 2.05980 -0.00268 0.00000 -0.00473 -0.00473 2.05507 R29 2.69191 -0.02603 0.00000 -0.03928 -0.03927 2.65264 R30 2.05980 -0.00261 0.00000 -0.00461 -0.00461 2.05520 R31 2.05980 -0.00248 0.00000 -0.00438 -0.00438 2.05542 A1 2.09440 0.03070 0.00000 0.07896 0.07896 2.17335 A2 2.09440 -0.00432 0.00000 -0.00337 -0.00337 2.09102 A3 2.09439 -0.02638 0.00000 -0.07559 -0.07559 2.01881 A4 2.09440 0.03478 0.00000 0.08947 0.08947 2.18386 A5 2.09440 -0.00873 0.00000 -0.01636 -0.01636 2.07803 A6 2.09439 -0.02606 0.00000 -0.07310 -0.07310 2.02129 A7 2.09440 0.03478 0.00000 0.08947 0.08947 2.18386 A8 2.09439 -0.02606 0.00000 -0.07311 -0.07311 2.02128 A9 2.09440 -0.00873 0.00000 -0.01636 -0.01636 2.07804 A10 2.09440 0.03070 0.00000 0.07897 0.07897 2.17337 A11 2.09440 -0.00432 0.00000 -0.00336 -0.00336 2.09103 A12 2.09439 -0.02638 0.00000 -0.07561 -0.07561 2.01879 A13 2.09440 -0.01151 0.00000 -0.02704 -0.02704 2.06735 A14 2.09440 0.02114 0.00000 0.04879 0.04879 2.14318 A15 2.09439 -0.00963 0.00000 -0.02175 -0.02174 2.07265 A16 2.09440 0.00538 0.00000 0.01380 0.01382 2.10821 A17 2.09440 -0.00334 0.00000 -0.00904 -0.00905 2.08535 A18 2.09439 -0.00204 0.00000 -0.00476 -0.00477 2.08962 A19 2.09440 0.00062 0.00000 0.00048 0.00049 2.09488 A20 2.09439 -0.00040 0.00000 -0.00054 -0.00054 2.09385 A21 2.09440 -0.00022 0.00000 0.00006 0.00005 2.09445 A22 2.09439 -0.00159 0.00000 -0.00556 -0.00556 2.08884 A23 2.09440 0.00076 0.00000 0.00267 0.00268 2.09707 A24 2.09440 0.00082 0.00000 0.00288 0.00288 2.09728 A25 2.09440 0.00256 0.00000 0.00585 0.00583 2.10023 A26 2.09440 -0.00104 0.00000 -0.00213 -0.00212 2.09227 A27 2.09439 -0.00152 0.00000 -0.00372 -0.00371 2.09069 A28 2.09440 0.00266 0.00000 0.00718 0.00717 2.10156 A29 2.09440 0.00248 0.00000 0.00890 0.00890 2.10330 A30 2.09439 -0.00514 0.00000 -0.01608 -0.01607 2.07832 A31 2.09440 0.02114 0.00000 0.04879 0.04879 2.14318 A32 2.09440 -0.01150 0.00000 -0.02704 -0.02704 2.06736 A33 2.09439 -0.00964 0.00000 -0.02175 -0.02175 2.07265 A34 2.09440 0.00266 0.00000 0.00718 0.00717 2.10157 A35 2.09440 0.00249 0.00000 0.00891 0.00891 2.10331 A36 2.09439 -0.00515 0.00000 -0.01609 -0.01608 2.07831 A37 2.09440 0.00256 0.00000 0.00584 0.00583 2.10023 A38 2.09439 -0.00152 0.00000 -0.00372 -0.00371 2.09069 A39 2.09440 -0.00104 0.00000 -0.00213 -0.00212 2.09227 A40 2.09439 -0.00159 0.00000 -0.00556 -0.00556 2.08883 A41 2.09440 0.00082 0.00000 0.00288 0.00288 2.09728 A42 2.09440 0.00076 0.00000 0.00268 0.00268 2.09707 A43 2.09440 0.00062 0.00000 0.00048 0.00049 2.09488 A44 2.09440 -0.00022 0.00000 0.00006 0.00005 2.09445 A45 2.09439 -0.00040 0.00000 -0.00054 -0.00054 2.09385 A46 2.09440 0.00538 0.00000 0.01380 0.01381 2.10821 A47 2.09440 -0.00334 0.00000 -0.00904 -0.00905 2.08535 A48 2.09439 -0.00204 0.00000 -0.00476 -0.00477 2.08963 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.051213 0.000450 NO RMS Force 0.012575 0.000300 NO Maximum Displacement 0.317515 0.001800 NO RMS Displacement 0.084721 0.001200 NO Predicted change in Energy=-3.020278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102804 -0.000000 -0.026947 2 6 0 0.016608 0.000000 1.304273 3 6 0 1.329457 -0.000000 2.062254 4 6 0 2.542044 -0.000000 1.500071 5 6 0 3.842563 -0.000000 2.269250 6 6 0 5.050895 -0.000000 1.544711 7 6 0 6.287291 0.000000 2.209348 8 6 0 6.330531 0.000000 3.610864 9 6 0 5.132317 0.000000 4.343653 10 6 0 3.896624 -0.000000 3.680603 11 1 0 2.984035 -0.000000 4.266558 12 1 0 5.162119 0.000000 5.430792 13 1 0 7.287272 0.000000 4.127875 14 1 0 7.211900 0.000000 1.636730 15 1 0 5.023068 -0.000000 0.457384 16 1 0 2.635328 -0.000000 0.419436 17 6 0 -1.419195 -0.000000 -0.768640 18 6 0 -2.668494 0.000000 -0.109778 19 6 0 -3.860562 0.000000 -0.848388 20 6 0 -3.825061 0.000000 -2.252465 21 6 0 -2.589693 0.000000 -2.915781 22 6 0 -1.395898 0.000000 -2.177355 23 1 0 -0.440334 -0.000000 -2.696923 24 1 0 -2.556103 0.000000 -4.002824 25 1 0 -4.751178 0.000000 -2.822517 26 1 0 -4.816950 0.000000 -0.330622 27 1 0 -2.719658 0.000000 0.973527 28 1 0 0.786421 -0.000000 -0.648032 29 1 0 -0.880440 -0.000000 1.913639 30 1 0 1.250236 0.000000 3.143805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336565 0.000000 3 C 2.533009 1.515952 0.000000 4 C 3.054014 2.533014 1.336569 0.000000 5 C 4.564914 3.945771 2.521616 1.510955 0.000000 6 C 5.388017 5.040025 3.757253 2.509248 1.408909 7 C 6.770106 6.335663 4.960015 3.811817 2.445462 8 C 7.390634 6.722052 5.235354 4.336829 2.826644 9 C 6.819724 5.950488 4.434695 3.846489 2.442665 10 C 5.453563 4.549886 3.034699 2.567023 1.412388 11 H 5.287983 4.192942 2.756190 2.801573 2.174008 12 H 7.583293 6.595790 5.102582 4.723914 3.425869 13 H 8.477958 7.799698 6.305739 5.424255 3.914142 14 H 7.501514 7.202968 5.897813 4.671855 3.428194 15 H 5.148703 5.077584 4.027204 2.691223 2.162511 16 H 2.774280 2.764169 2.098607 1.084654 2.208897 17 C 1.510957 2.521606 3.945764 4.564916 6.075760 18 C 2.567026 3.034685 4.549872 5.453560 6.932073 19 C 3.846493 4.434681 5.950473 6.819722 8.310102 20 C 4.336833 5.235342 6.722043 7.390639 8.901593 21 C 3.811821 4.960006 6.335659 6.770116 8.261868 22 C 2.509252 3.757247 5.040025 5.388028 6.871227 23 H 2.691226 4.027203 5.077591 5.148722 6.557902 24 H 4.671860 5.897806 7.202968 7.501530 8.960013 25 H 5.424260 6.305726 7.799687 8.477963 9.988918 26 H 4.723917 5.102565 6.595770 7.583286 9.041377 27 H 2.801584 2.756183 4.192930 5.287982 6.688919 28 H 1.084651 2.098596 2.764153 2.774267 4.224990 29 H 2.090596 1.084446 2.214889 3.447381 4.736372 30 H 3.447374 2.214886 1.084449 2.090605 2.735874 6 7 8 9 10 6 C 0.000000 7 C 1.403716 0.000000 8 C 2.430321 1.402184 0.000000 9 C 2.800126 2.426772 1.404527 0.000000 10 C 2.427834 2.807113 2.434906 1.402346 0.000000 11 H 3.417655 3.891480 3.410127 2.149665 1.084510 12 H 3.887673 3.412289 2.162712 1.087548 2.159778 13 H 3.416741 2.163495 1.087499 2.165731 3.420021 14 H 2.162963 1.087563 2.161948 3.413517 3.894672 15 H 1.087683 2.160471 3.413780 3.887804 3.414384 16 H 2.664809 4.067016 4.882596 4.651283 3.496581 17 C 6.871219 8.261860 8.901590 8.310105 6.932077 18 C 7.894700 9.251185 9.737845 8.982522 7.580749 19 C 9.227187 10.598522 11.123997 10.384082 8.982521 20 C 9.654073 11.052937 11.726665 11.124000 9.737849 21 C 8.847292 10.250258 11.052941 10.598529 9.251194 22 C 7.444119 8.847291 9.654076 9.227195 7.894711 23 H 6.938664 8.326610 9.253799 8.979095 7.712460 24 H 9.414964 10.807252 11.702158 11.347928 10.033580 25 H 10.730951 12.131260 12.813769 12.208090 10.820122 26 H 10.044463 11.391032 11.823775 10.992578 9.592513 27 H 7.791517 9.091335 9.426636 8.544662 7.148667 28 H 4.795191 6.198725 6.991091 6.618439 5.330145 29 H 5.942798 7.173829 7.408015 6.485231 5.093378 30 H 4.123362 5.123001 5.101719 4.063273 2.700281 11 12 13 14 15 11 H 0.000000 12 H 2.469714 0.000000 13 H 4.305471 2.492763 0.000000 14 H 4.979040 4.312367 2.492286 0.000000 15 H 4.320586 4.975352 4.312670 2.486331 0.000000 16 H 3.862894 5.612340 5.949210 4.735695 2.388042 17 C 6.688921 9.041385 9.988915 8.960000 6.557887 18 C 7.148665 9.592519 10.820119 10.033567 7.712444 19 C 8.544658 10.992582 12.208087 11.347917 8.979083 20 C 9.426635 11.823783 12.813769 11.702151 9.253792 21 C 9.091339 11.391043 12.131263 10.807247 8.326607 22 C 7.791523 10.044476 10.730954 9.414957 6.938658 23 H 7.759922 9.871537 10.309887 8.794159 6.308599 24 H 9.953684 12.188686 12.767157 11.279115 8.794162 25 H 10.492308 12.899247 13.900800 12.767150 10.309881 26 H 9.054802 11.522834 12.899240 12.188671 9.871521 27 H 6.586059 9.054812 10.492309 9.953676 7.759910 28 H 5.383559 7.489916 8.066620 6.819598 4.378484 29 H 4.524423 6.991630 8.462527 8.097077 6.080468 30 H 2.065583 4.531351 6.116714 6.149204 4.631536 16 17 18 19 20 16 H 0.000000 17 C 4.225006 0.000000 18 C 5.330159 1.412391 0.000000 19 C 6.618456 2.442669 1.402345 0.000000 20 C 6.991114 2.826646 2.434903 1.404526 0.000000 21 C 6.198752 2.445461 2.807109 2.426771 1.402184 22 C 4.795217 1.408908 2.427834 2.800129 2.430324 23 H 4.378515 2.162508 3.414383 3.887806 3.413783 24 H 6.819629 3.428193 3.894668 3.413515 2.161946 25 H 8.066643 3.914144 3.420019 2.165730 1.087499 26 H 7.489929 3.425873 2.159777 1.087548 2.162713 27 H 5.383576 2.174017 1.084512 2.149659 3.410123 28 H 2.134935 2.208911 3.496592 4.651300 4.882619 29 H 3.820114 2.735850 2.700250 4.063240 5.101687 30 H 3.056251 4.736358 5.093353 6.485203 7.407994 21 22 23 24 25 21 C 0.000000 22 C 1.403717 0.000000 23 H 2.160473 1.087682 0.000000 24 H 1.087562 2.162964 2.486333 0.000000 25 H 2.163496 3.416744 4.312673 2.492284 0.000000 26 H 3.412289 3.887676 4.975354 4.312366 2.492763 27 H 3.891478 3.417660 4.320592 4.979038 4.305465 28 H 4.067042 2.664835 2.388071 4.735725 5.949235 29 H 5.122972 4.123340 4.631520 6.149177 6.116681 30 H 7.173816 5.942792 6.080472 8.097069 8.462504 26 27 28 29 30 26 H 0.000000 27 H 2.469704 0.000000 28 H 5.612354 3.862906 0.000000 29 H 4.531315 2.065558 3.056237 0.000000 30 H 6.991594 4.524397 3.820099 2.460303 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): 2.3462909 0.1510103 0.1418788 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6946343363 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.74D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133842/Gau-94586.chk" B after Tr= -0.003281 0.000000 0.005684 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.105047019 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028850991 -0.000000000 -0.017062920 2 6 0.031302969 -0.000000000 0.023485867 3 6 -0.035988870 0.000000000 -0.015364288 4 6 0.029200172 0.000000000 0.016452090 5 6 -0.017273691 -0.000000000 -0.012563571 6 6 0.005060550 0.000000000 0.007763384 7 6 -0.006657029 -0.000000000 0.002464592 8 6 -0.004155842 -0.000000000 -0.003100352 9 6 -0.003013496 -0.000000000 -0.007691139 10 6 0.011281763 0.000000000 -0.001105903 11 1 -0.000386547 0.000000000 0.000079128 12 1 -0.000388863 -0.000000000 -0.000559649 13 1 -0.000636067 0.000000000 -0.000258608 14 1 -0.000693040 0.000000000 0.000037624 15 1 -0.000330300 -0.000000000 0.000334829 16 1 0.002348842 -0.000000000 -0.001907098 17 6 0.019515411 0.000000000 0.008674521 18 6 -0.004677186 -0.000000000 -0.010319524 19 6 0.008164154 -0.000000000 -0.001239462 20 6 0.004765254 0.000000000 0.002048825 21 6 0.001189261 0.000000000 0.006996117 22 6 -0.009251788 -0.000000000 -0.000496366 23 1 -0.000123657 0.000000000 0.000452712 24 1 0.000314376 -0.000000000 0.000618969 25 1 0.000542242 -0.000000000 0.000421234 26 1 0.000679191 0.000000000 0.000057276 27 1 0.000125107 0.000000000 0.000374315 28 1 0.000476433 0.000000000 -0.002988704 29 1 0.000447071 0.000000000 0.003189587 30 1 -0.002985430 -0.000000000 0.001206514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035988870 RMS 0.008809141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028425905 RMS 0.004623541 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.72D-02 DEPred=-3.02D-02 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.00D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01035 0.01283 0.01283 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01810 0.01823 0.01823 0.03293 Eigenvalues --- 0.03293 0.15925 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 0.16301 Eigenvalues --- 0.21101 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22643 0.23383 0.23471 Eigenvalues --- 0.24650 0.25000 0.28264 0.28519 0.29949 Eigenvalues --- 0.34797 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35437 0.38278 Eigenvalues --- 0.38280 0.38553 0.38671 0.41654 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.46163 0.64754 0.668551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.66188257D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.51125. Iteration 1 RMS(Cart)= 0.07790706 RMS(Int)= 0.00065349 Iteration 2 RMS(Cart)= 0.00163136 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000230 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 2.52574 0.01305 0.02663 0.00259 0.02922 2.55496 R2 2.85530 -0.02223 -0.02806 -0.08455 -0.11261 2.74269 R3 2.04969 0.00210 -0.00517 0.01427 0.00910 2.05879 R4 2.86473 -0.02843 -0.02323 -0.12137 -0.14461 2.72013 R5 2.04931 0.00142 -0.00537 0.01160 0.00624 2.05554 R6 2.52575 0.01305 0.02664 0.00258 0.02921 2.55496 R7 2.04931 0.00142 -0.00536 0.01160 0.00623 2.05554 R8 2.85529 -0.02223 -0.02806 -0.08454 -0.11260 2.74269 R9 2.04970 0.00210 -0.00517 0.01426 0.00910 2.05880 R10 2.66245 -0.00403 -0.01506 0.00159 -0.01347 2.64898 R11 2.66903 -0.00544 -0.01170 -0.00702 -0.01872 2.65031 R12 2.65264 -0.00861 -0.02008 -0.00949 -0.02957 2.62306 R13 2.05542 -0.00033 -0.00224 0.00096 -0.00128 2.05414 R14 2.64974 -0.00708 -0.02156 -0.00272 -0.02428 2.62546 R15 2.05520 -0.00061 -0.00236 -0.00012 -0.00247 2.05272 R16 2.65417 -0.00606 -0.01930 -0.00157 -0.02087 2.63330 R17 2.05507 -0.00068 -0.00242 -0.00036 -0.00278 2.05230 R18 2.65005 -0.00939 -0.02140 -0.01106 -0.03247 2.61758 R19 2.05517 -0.00057 -0.00237 0.00006 -0.00231 2.05286 R20 2.04943 0.00037 -0.00530 0.00709 0.00178 2.05121 R21 2.66903 -0.00545 -0.01170 -0.00703 -0.01873 2.65031 R22 2.66245 -0.00403 -0.01506 0.00158 -0.01348 2.64897 R23 2.65005 -0.00938 -0.02140 -0.01105 -0.03245 2.61760 R24 2.04943 0.00037 -0.00530 0.00708 0.00178 2.05121 R25 2.65417 -0.00606 -0.01930 -0.00157 -0.02087 2.63330 R26 2.05517 -0.00057 -0.00237 0.00006 -0.00231 2.05286 R27 2.64974 -0.00708 -0.02156 -0.00273 -0.02429 2.62545 R28 2.05507 -0.00068 -0.00242 -0.00036 -0.00278 2.05230 R29 2.65264 -0.00861 -0.02008 -0.00949 -0.02956 2.62308 R30 2.05520 -0.00061 -0.00236 -0.00012 -0.00247 2.05272 R31 2.05542 -0.00032 -0.00224 0.00096 -0.00128 2.05414 A1 2.17335 0.00848 0.04037 0.01303 0.05340 2.22676 A2 2.09102 -0.00201 -0.00172 -0.00649 -0.00822 2.08281 A3 2.01881 -0.00647 -0.03864 -0.00654 -0.04519 1.97362 A4 2.18386 0.00507 0.04574 -0.01510 0.03064 2.21450 A5 2.07803 0.00042 -0.00837 0.01836 0.00999 2.08802 A6 2.02129 -0.00550 -0.03737 -0.00326 -0.04063 1.98066 A7 2.18386 0.00507 0.04574 -0.01511 0.03064 2.21450 A8 2.02128 -0.00550 -0.03738 -0.00325 -0.04063 1.98066 A9 2.07804 0.00043 -0.00836 0.01835 0.00999 2.08803 A10 2.17337 0.00847 0.04037 0.01301 0.05339 2.22675 A11 2.09103 -0.00201 -0.00172 -0.00650 -0.00822 2.08281 A12 2.01879 -0.00647 -0.03865 -0.00651 -0.04517 1.97362 A13 2.06735 -0.00070 -0.01383 0.01044 -0.00339 2.06397 A14 2.14318 0.00335 0.02494 -0.00686 0.01808 2.16126 A15 2.07265 -0.00265 -0.01112 -0.00359 -0.01469 2.05796 A16 2.10821 0.00145 0.00706 0.00230 0.00937 2.11758 A17 2.08535 -0.00108 -0.00462 -0.00308 -0.00771 2.07764 A18 2.08962 -0.00038 -0.00244 0.00078 -0.00166 2.08796 A19 2.09488 -0.00002 0.00025 -0.00067 -0.00042 2.09446 A20 2.09385 -0.00033 -0.00028 -0.00256 -0.00283 2.09102 A21 2.09445 0.00035 0.00003 0.00323 0.00326 2.09771 A22 2.08884 -0.00064 -0.00284 -0.00202 -0.00487 2.08397 A23 2.09707 0.00040 0.00137 0.00175 0.00313 2.10020 A24 2.09728 0.00024 0.00147 0.00026 0.00174 2.09902 A25 2.10023 0.00084 0.00298 0.00150 0.00448 2.10471 A26 2.09227 -0.00004 -0.00109 0.00224 0.00116 2.09343 A27 2.09069 -0.00080 -0.00190 -0.00374 -0.00563 2.08505 A28 2.10156 0.00102 0.00367 0.00247 0.00614 2.10770 A29 2.10330 -0.00066 0.00455 -0.00942 -0.00487 2.09843 A30 2.07832 -0.00036 -0.00822 0.00695 -0.00126 2.07706 A31 2.14318 0.00335 0.02494 -0.00686 0.01807 2.16126 A32 2.06736 -0.00070 -0.01382 0.01044 -0.00339 2.06397 A33 2.07265 -0.00265 -0.01112 -0.00357 -0.01468 2.05796 A34 2.10157 0.00102 0.00367 0.00246 0.00613 2.10770 A35 2.10331 -0.00066 0.00456 -0.00942 -0.00487 2.09843 A36 2.07831 -0.00036 -0.00822 0.00697 -0.00126 2.07706 A37 2.10023 0.00084 0.00298 0.00150 0.00448 2.10471 A38 2.09069 -0.00080 -0.00190 -0.00374 -0.00564 2.08505 A39 2.09227 -0.00003 -0.00108 0.00224 0.00116 2.09343 A40 2.08883 -0.00064 -0.00284 -0.00201 -0.00486 2.08397 A41 2.09728 0.00024 0.00147 0.00027 0.00174 2.09902 A42 2.09707 0.00040 0.00137 0.00175 0.00312 2.10019 A43 2.09488 -0.00002 0.00025 -0.00067 -0.00043 2.09446 A44 2.09445 0.00035 0.00003 0.00323 0.00326 2.09771 A45 2.09385 -0.00033 -0.00028 -0.00256 -0.00284 2.09102 A46 2.10821 0.00145 0.00706 0.00230 0.00937 2.11758 A47 2.08535 -0.00108 -0.00463 -0.00308 -0.00771 2.07764 A48 2.08963 -0.00038 -0.00244 0.00078 -0.00166 2.08797 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.028426 0.000450 NO RMS Force 0.004639 0.000300 NO Maximum Displacement 0.282058 0.001800 NO RMS Displacement 0.078091 0.001200 NO Predicted change in Energy=-6.479464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140054 -0.000000 0.029272 2 6 0 0.021945 -0.000000 1.371558 3 6 0 1.268525 -0.000000 2.091275 4 6 0 2.511978 -0.000000 1.560426 5 6 0 3.777699 -0.000000 2.270659 6 6 0 4.960665 0.000000 1.518609 7 6 0 6.205838 0.000000 2.132017 8 6 0 6.297370 0.000000 3.518333 9 6 0 5.131086 0.000000 4.280947 10 6 0 3.888547 -0.000000 3.668754 11 1 0 2.996842 -0.000000 4.287679 12 1 0 5.192397 0.000000 5.365542 13 1 0 7.268828 0.000000 4.003849 14 1 0 7.106733 0.000000 1.525108 15 1 0 4.896097 0.000000 0.433524 16 1 0 2.629979 -0.000000 0.477367 17 6 0 -1.387990 -0.000000 -0.711757 18 6 0 -2.654195 0.000000 -0.108700 19 6 0 -3.805645 0.000000 -0.878679 20 6 0 -3.728342 0.000000 -2.270017 21 6 0 -2.481997 0.000000 -2.883906 22 6 0 -1.328178 -0.000000 -2.112256 23 1 0 -0.356180 -0.000000 -2.598881 24 1 0 -2.406844 -0.000000 -3.967558 25 1 0 -4.634539 0.000000 -2.868568 26 1 0 -4.775586 0.000000 -0.389474 27 1 0 -2.744350 0.000000 0.973004 28 1 0 0.738902 -0.000000 -0.614445 29 1 0 -0.852260 -0.000000 2.018828 30 1 0 1.145070 -0.000000 3.171993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352026 0.000000 3 C 2.497188 1.439429 0.000000 4 C 3.062304 2.497186 1.352027 0.000000 5 C 4.513602 3.861874 2.515577 1.451371 0.000000 6 C 5.313705 4.940909 3.736287 2.449043 1.401780 7 C 6.685199 6.230477 4.937481 3.737823 2.432095 8 C 7.322156 6.632466 5.227406 4.261759 2.811660 9 C 6.772123 5.879445 4.440049 3.776368 2.423410 10 C 5.429131 4.497525 3.058261 2.517934 1.402483 11 H 5.289059 4.165786 2.794865 2.770019 2.162894 12 H 7.543925 6.533413 5.110538 4.654412 3.402892 13 H 8.407663 7.710141 6.297743 5.347703 3.897683 14 H 7.399557 7.086452 5.865596 4.594890 3.411498 15 H 5.052349 4.963594 3.988410 2.637030 2.150785 16 H 2.806042 2.757068 2.111458 1.089468 2.129121 17 C 1.451368 2.515575 3.861873 4.513599 5.964826 18 C 2.517924 3.058250 4.497513 5.429119 6.857887 19 C 3.776364 4.440046 5.879441 6.772119 8.211298 20 C 4.261753 5.227401 6.632462 7.322151 8.772592 21 C 3.737821 4.937479 6.230477 6.685198 8.108842 22 C 2.449037 3.736280 4.940904 5.313698 6.729035 23 H 2.637025 3.988403 4.963590 5.052342 6.387595 24 H 4.594887 5.865593 7.086452 7.399555 8.784299 25 H 5.347698 6.297738 7.710137 8.407657 9.857859 26 H 4.654407 5.110532 6.533406 7.543918 8.957398 27 H 2.770016 2.794858 4.165777 5.289051 6.649889 28 H 1.089466 2.111453 2.757067 2.806041 4.190240 29 H 2.113189 1.087747 2.122023 3.395325 4.636802 30 H 3.395325 2.122021 1.087746 2.113194 2.782649 6 7 8 9 10 6 C 0.000000 7 C 1.388066 0.000000 8 C 2.405343 1.389334 0.000000 9 C 2.767590 2.402705 1.393484 0.000000 10 C 2.402616 2.780539 2.413514 1.385165 0.000000 11 H 3.394754 3.865817 3.389008 2.134255 1.085452 12 H 3.853907 3.388620 2.152475 1.086327 2.139886 13 H 3.391760 2.152603 1.086028 2.155626 3.396849 14 H 2.146078 1.086255 2.151282 3.390844 3.866774 15 H 1.087004 2.144832 3.388157 3.854592 3.388491 16 H 2.552701 3.940132 4.764161 4.552226 3.430590 17 C 6.729038 8.108840 8.772595 8.211300 6.857896 18 C 7.786799 9.138983 9.658462 8.937539 7.554909 19 C 9.088188 10.454381 11.018376 10.319249 8.937547 20 C 9.479057 10.865811 11.576696 11.018375 9.658468 21 C 8.647274 10.031848 10.865815 10.454384 9.138993 22 C 7.261730 8.647269 9.479056 9.088186 7.786803 23 H 6.724772 8.089591 9.038253 8.800120 7.569740 24 H 9.185761 10.553820 11.480501 11.173998 9.896728 25 H 10.550605 11.938159 12.660929 12.103016 10.741489 26 H 9.921459 11.267191 11.742287 10.952396 9.567467 27 H 7.724309 9.024920 9.393157 8.541954 7.159777 28 H 4.730032 6.118043 6.926501 6.576940 5.316584 29 H 5.834408 7.059006 7.305185 6.396688 5.019712 30 H 4.158418 5.166520 5.163927 4.137403 2.788089 11 12 13 14 15 11 H 0.000000 12 H 2.445864 0.000000 13 H 4.281405 2.483098 0.000000 14 H 4.952071 4.291109 2.484035 0.000000 15 H 4.296706 4.940911 4.286849 2.465455 0.000000 16 H 3.827933 5.519080 5.827091 4.597726 2.266542 17 C 6.649896 8.957403 9.857862 8.784298 6.387599 18 C 7.159775 9.567462 10.741483 9.896719 7.569737 19 C 8.541960 10.952399 12.103017 11.173996 8.800124 20 C 9.393161 11.742288 12.660929 11.480498 9.038256 21 C 9.024927 11.267197 11.938164 10.553822 8.089599 22 C 7.724310 9.921459 10.550604 9.185757 6.724774 23 H 7.659469 9.706634 10.086465 8.526568 6.064808 24 H 9.866548 12.035581 12.536425 10.985332 8.526574 25 H 10.461828 12.820657 13.744826 12.536421 10.086468 26 H 9.071185 11.510034 12.820655 12.035578 9.706635 27 H 6.629356 9.071182 10.461824 9.866543 7.659469 28 H 5.397140 7.456129 7.998036 6.717661 4.287250 29 H 4.468028 6.909296 8.360166 7.974292 5.962952 30 H 2.161901 4.603533 6.180000 6.184954 4.644288 16 17 18 19 20 16 H 0.000000 17 C 4.190238 0.000000 18 C 5.316576 1.402481 0.000000 19 C 6.576938 2.423410 1.385172 0.000000 20 C 6.926497 2.811657 2.413520 1.393483 0.000000 21 C 6.118043 2.432094 2.780544 2.402703 1.389330 22 C 4.730027 1.401775 2.402615 2.767590 2.405343 23 H 4.287242 2.150783 3.388491 3.854594 3.388160 24 H 6.717659 3.411496 3.866778 3.390843 2.151280 25 H 7.998031 3.897680 3.396856 2.155626 1.086028 26 H 7.456125 3.402891 2.139890 1.086328 2.152478 27 H 5.397136 2.162899 1.085455 2.134262 3.389015 28 H 2.183627 2.129117 3.430581 4.552221 4.764156 29 H 3.808162 2.782643 2.788072 4.137394 5.163917 30 H 3.076681 4.636799 5.019697 6.396680 7.305177 21 22 23 24 25 21 C 0.000000 22 C 1.388072 0.000000 23 H 2.144839 1.087007 0.000000 24 H 1.086255 2.146082 2.465461 0.000000 25 H 2.152597 3.391759 4.286850 2.484030 0.000000 26 H 3.388620 3.853907 4.940913 4.291110 2.483103 27 H 3.865823 3.394757 4.296710 4.952077 4.281412 28 H 3.940132 2.552696 2.266537 4.597726 5.827086 29 H 5.166512 4.158407 4.644279 6.184946 6.179990 30 H 7.059003 5.834401 5.962946 7.974288 8.360158 26 27 28 29 30 26 H 0.000000 27 H 2.445867 0.000000 28 H 5.519075 3.827929 0.000000 29 H 4.603521 2.161886 3.076674 0.000000 30 H 6.909284 4.468013 3.808160 2.306321 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3425260 0.1551942 0.1455513 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 877.7409520075 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.29D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133842/Gau-94586.chk" B after Tr= -0.002523 -0.000000 0.004369 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.109899350 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002290578 0.000000000 0.000035726 2 6 -0.004986652 0.000000001 -0.002562896 3 6 0.004713750 -0.000000001 0.003034180 4 6 -0.001174980 -0.000000001 -0.001962266 5 6 -0.001240682 0.000000000 -0.000304745 6 6 0.002364771 -0.000000000 -0.003996216 7 6 0.003626384 0.000000000 -0.003369622 8 6 0.004610805 0.000000000 0.002838747 9 6 0.000441028 0.000000000 0.005294454 10 6 -0.002435416 0.000000000 0.004491447 11 1 -0.000670224 -0.000000000 -0.000221771 12 1 0.000179892 -0.000000000 0.000600076 13 1 0.000381442 -0.000000000 0.000287681 14 1 0.000430476 -0.000000000 -0.000329332 15 1 -0.000155779 -0.000000000 -0.000549142 16 1 -0.002962021 0.000000000 -0.000297716 17 6 0.000885660 -0.000000001 0.000922865 18 6 -0.002680378 -0.000000000 0.004353092 19 6 -0.004801419 0.000000001 0.002266759 20 6 -0.004766310 -0.000000001 -0.002573423 21 6 0.001108611 -0.000000000 -0.004824371 22 6 0.002277485 0.000000001 -0.004047659 23 1 0.000552151 -0.000000000 -0.000140286 24 1 0.000070271 0.000000000 -0.000537171 25 1 -0.000440360 0.000000000 -0.000186267 26 1 -0.000609539 -0.000000000 0.000144289 27 1 0.000529347 0.000000000 0.000467850 28 1 0.001741053 -0.000000000 0.002415684 29 1 -0.002423489 -0.000000000 -0.002232555 30 1 0.003143545 0.000000000 0.000982587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005294454 RMS 0.002052028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012994558 RMS 0.002503432 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.85D-03 DEPred=-6.48D-03 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0659D-01 Trust test= 7.49D-01 RLast= 2.69D-01 DXMaxT set to 8.07D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01064 0.01276 0.01276 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01847 0.01847 0.01847 0.03293 Eigenvalues --- 0.03293 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16500 Eigenvalues --- 0.20090 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22012 0.22137 0.23394 0.23463 Eigenvalues --- 0.25000 0.25660 0.28454 0.28519 0.33186 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34832 0.36133 0.38199 Eigenvalues --- 0.38203 0.38531 0.39070 0.41570 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41897 Eigenvalues --- 0.49762 0.64019 0.647541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.52043317D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.25794. Iteration 1 RMS(Cart)= 0.04118789 RMS(Int)= 0.00009440 Iteration 2 RMS(Cart)= 0.00035014 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000079 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 2.55496 0.00215 -0.00754 0.00947 0.00194 2.55690 R2 2.74269 0.00889 0.02905 -0.00563 0.02341 2.76610 R3 2.05879 -0.00002 -0.00235 0.00224 -0.00011 2.05868 R4 2.72013 0.01299 0.03730 -0.00312 0.03418 2.75431 R5 2.05554 0.00062 -0.00161 0.00290 0.00129 2.05683 R6 2.55496 0.00215 -0.00753 0.00947 0.00194 2.55690 R7 2.05554 0.00062 -0.00161 0.00290 0.00129 2.05683 R8 2.74269 0.00889 0.02904 -0.00564 0.02340 2.76610 R9 2.05880 -0.00002 -0.00235 0.00223 -0.00011 2.05868 R10 2.64898 0.00706 0.00347 0.00936 0.01284 2.66182 R11 2.65031 0.00740 0.00483 0.00870 0.01352 2.66383 R12 2.62306 0.00527 0.00763 0.00210 0.00973 2.63280 R13 2.05414 0.00056 0.00033 0.00087 0.00121 2.05535 R14 2.62546 0.00604 0.00626 0.00472 0.01099 2.63645 R15 2.05272 0.00054 0.00064 0.00054 0.00118 2.05390 R16 2.63330 0.00519 0.00538 0.00406 0.00944 2.64274 R17 2.05230 0.00047 0.00072 0.00031 0.00103 2.05332 R18 2.61758 0.00576 0.00837 0.00229 0.01067 2.62825 R19 2.05286 0.00061 0.00059 0.00073 0.00132 2.05418 R20 2.05121 0.00042 -0.00046 0.00136 0.00090 2.05211 R21 2.65031 0.00741 0.00483 0.00870 0.01353 2.66383 R22 2.64897 0.00706 0.00348 0.00936 0.01284 2.66181 R23 2.61760 0.00576 0.00837 0.00229 0.01066 2.62826 R24 2.05121 0.00042 -0.00046 0.00136 0.00090 2.05211 R25 2.63330 0.00519 0.00538 0.00406 0.00944 2.64274 R26 2.05286 0.00061 0.00059 0.00073 0.00132 2.05418 R27 2.62545 0.00604 0.00627 0.00473 0.01099 2.63644 R28 2.05230 0.00047 0.00072 0.00031 0.00103 2.05332 R29 2.62308 0.00526 0.00763 0.00210 0.00973 2.63281 R30 2.05272 0.00054 0.00064 0.00054 0.00118 2.05390 R31 2.05414 0.00056 0.00033 0.00087 0.00120 2.05535 A1 2.22676 -0.00059 -0.01377 0.01216 -0.00161 2.22514 A2 2.08281 -0.00277 0.00212 -0.01517 -0.01306 2.06975 A3 1.97362 0.00336 0.01166 0.00301 0.01467 1.98829 A4 2.21450 0.00248 -0.00790 0.01654 0.00863 2.22314 A5 2.08802 -0.00457 -0.00258 -0.01666 -0.01923 2.06879 A6 1.98066 0.00208 0.01048 0.00012 0.01060 1.99126 A7 2.21450 0.00248 -0.00790 0.01653 0.00863 2.22313 A8 1.98066 0.00208 0.01048 0.00011 0.01059 1.99125 A9 2.08803 -0.00457 -0.00258 -0.01665 -0.01922 2.06881 A10 2.22675 -0.00059 -0.01377 0.01219 -0.00158 2.22517 A11 2.08281 -0.00277 0.00212 -0.01519 -0.01307 2.06974 A12 1.97362 0.00336 0.01165 0.00300 0.01465 1.98827 A13 2.06397 0.00221 0.00087 0.00566 0.00653 2.07049 A14 2.16126 -0.00050 -0.00466 0.00314 -0.00152 2.15974 A15 2.05796 -0.00171 0.00379 -0.00880 -0.00501 2.05295 A16 2.11758 0.00054 -0.00242 0.00431 0.00189 2.11947 A17 2.07764 -0.00040 0.00199 -0.00359 -0.00160 2.07604 A18 2.08796 -0.00014 0.00043 -0.00072 -0.00029 2.08767 A19 2.09446 0.00040 0.00011 0.00093 0.00104 2.09550 A20 2.09102 -0.00023 0.00073 -0.00148 -0.00075 2.09027 A21 2.09771 -0.00017 -0.00084 0.00054 -0.00030 2.09741 A22 2.08397 -0.00005 0.00126 -0.00189 -0.00064 2.08333 A23 2.10020 0.00012 -0.00081 0.00155 0.00075 2.10095 A24 2.09902 -0.00006 -0.00045 0.00034 -0.00011 2.09891 A25 2.10471 -0.00018 -0.00115 0.00034 -0.00082 2.10388 A26 2.09343 -0.00006 -0.00030 0.00009 -0.00021 2.09322 A27 2.08505 0.00024 0.00145 -0.00042 0.00103 2.08608 A28 2.10770 0.00101 -0.00158 0.00511 0.00353 2.11123 A29 2.09843 -0.00109 0.00126 -0.00576 -0.00451 2.09392 A30 2.07706 0.00007 0.00033 0.00065 0.00098 2.07804 A31 2.16126 -0.00050 -0.00466 0.00313 -0.00154 2.15972 A32 2.06397 0.00222 0.00087 0.00567 0.00655 2.07051 A33 2.05796 -0.00172 0.00379 -0.00880 -0.00501 2.05295 A34 2.10770 0.00102 -0.00158 0.00512 0.00354 2.11123 A35 2.09843 -0.00109 0.00126 -0.00578 -0.00452 2.09391 A36 2.07706 0.00007 0.00032 0.00066 0.00098 2.07804 A37 2.10471 -0.00018 -0.00116 0.00033 -0.00082 2.10388 A38 2.08505 0.00024 0.00145 -0.00043 0.00103 2.08608 A39 2.09343 -0.00006 -0.00030 0.00009 -0.00021 2.09323 A40 2.08397 -0.00006 0.00125 -0.00189 -0.00064 2.08333 A41 2.09902 -0.00006 -0.00045 0.00034 -0.00011 2.09891 A42 2.10019 0.00012 -0.00080 0.00156 0.00075 2.10095 A43 2.09446 0.00040 0.00011 0.00094 0.00105 2.09551 A44 2.09771 -0.00017 -0.00084 0.00054 -0.00030 2.09741 A45 2.09102 -0.00023 0.00073 -0.00148 -0.00075 2.09027 A46 2.11758 0.00054 -0.00242 0.00430 0.00189 2.11947 A47 2.07764 -0.00039 0.00199 -0.00358 -0.00160 2.07605 A48 2.08797 -0.00014 0.00043 -0.00072 -0.00029 2.08767 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.012995 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.142368 0.001800 NO RMS Displacement 0.041416 0.001200 NO Predicted change in Energy=-1.167007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142860 -0.000000 -0.003798 2 6 0 0.030832 -0.000000 1.338059 3 6 0 1.293065 -0.000000 2.066839 4 6 0 2.542007 -0.000000 1.546364 5 6 0 3.811135 0.000000 2.275677 6 6 0 5.012331 -0.000000 1.540007 7 6 0 6.252834 -0.000000 2.174202 8 6 0 6.325498 0.000000 3.567456 9 6 0 5.144090 0.000000 4.315800 10 6 0 3.906027 0.000000 3.682119 11 1 0 3.003980 0.000000 4.286729 12 1 0 5.189967 0.000000 5.401859 13 1 0 7.290262 0.000000 4.067325 14 1 0 7.162729 -0.000000 1.579731 15 1 0 4.964186 -0.000000 0.453431 16 1 0 2.655211 -0.000000 0.462853 17 6 0 -1.409028 -0.000000 -0.738237 18 6 0 -2.674476 -0.000000 -0.117169 19 6 0 -3.842309 -0.000000 -0.872501 20 6 0 -3.784956 0.000000 -2.269802 21 6 0 -2.542043 0.000000 -2.903522 22 6 0 -1.372542 0.000000 -2.146335 23 1 0 -0.407479 0.000000 -2.647953 24 1 0 -2.482181 0.000000 -3.988750 25 1 0 -4.700249 0.000000 -2.855359 26 1 0 -4.805789 -0.000000 -0.369178 27 1 0 -2.747033 -0.000000 0.966333 28 1 0 0.738898 -0.000000 -0.643575 29 1 0 -0.850746 -0.000000 1.976414 30 1 0 1.180978 0.000000 3.149481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353052 0.000000 3 C 2.519805 1.457516 0.000000 4 C 3.100244 2.519800 1.353052 0.000000 5 C 4.563998 3.894844 2.526714 1.463756 0.000000 6 C 5.381387 4.985590 3.756393 2.470332 1.408574 7 C 6.756374 6.277933 4.960931 3.763565 2.443807 8 C 7.388742 6.677802 5.251403 4.289478 2.826786 9 C 6.827208 5.917124 4.459621 3.800081 2.436980 10 C 5.475351 4.528990 3.071921 2.534166 1.409640 11 H 5.320829 4.187393 2.802702 2.779032 2.166986 12 H 7.593429 6.567430 5.129152 4.677235 3.416752 13 H 8.474984 7.755528 6.322050 5.375981 3.913353 14 H 7.475239 7.135990 5.889841 4.620842 3.423087 15 H 5.127473 5.012041 4.010014 2.657340 2.156411 16 H 2.836717 2.766469 2.104332 1.089409 2.149998 17 C 1.463757 2.526698 3.894838 4.563999 6.027751 18 C 2.534153 3.071869 4.528938 5.475312 6.912948 19 C 3.800075 4.459574 5.917076 6.827181 8.275640 20 C 4.289480 5.251371 6.677781 7.388747 8.852229 21 C 3.763573 4.960917 6.277942 6.756409 8.196766 22 C 2.470341 3.756389 4.985609 5.381424 6.813567 23 H 2.657363 4.010038 5.012097 5.127549 6.483736 24 H 4.620852 5.889833 7.136011 7.475290 8.879689 25 H 5.375983 6.322016 7.755505 8.474989 9.938369 26 H 4.677223 5.129090 6.567359 7.593380 9.013692 27 H 2.779005 2.802626 4.187303 5.320750 6.687596 28 H 1.089409 2.104336 2.766486 2.836730 4.238003 29 H 2.102936 1.088429 2.145717 3.419900 4.671476 30 H 3.419900 2.145713 1.088429 2.102946 2.771508 6 7 8 9 10 6 C 0.000000 7 C 1.393217 0.000000 8 C 2.415566 1.395147 0.000000 9 C 2.778918 2.411587 1.398479 0.000000 10 C 2.410924 2.789502 2.422187 1.390810 0.000000 11 H 3.402639 3.875284 3.398505 2.140308 1.085928 12 H 3.865935 3.398154 2.157421 1.087027 2.146161 13 H 3.402397 2.158743 1.086572 2.160507 3.406088 14 H 2.150765 1.086878 2.156851 3.400143 3.876357 15 H 1.087642 2.149806 3.398577 3.866556 3.397665 16 H 2.591578 3.983919 4.807242 4.586908 3.453725 17 C 6.813534 8.196734 8.852226 8.275666 6.912985 18 C 7.863411 9.216683 9.725019 8.987836 7.598527 19 C 9.177409 10.544872 11.094933 10.376601 8.987840 20 C 9.586808 10.977541 11.674539 11.094955 9.725049 21 C 8.764332 10.155450 10.977562 10.544917 9.216739 22 C 7.372633 8.764326 9.586826 9.177455 7.863470 23 H 6.849332 8.222710 9.163203 8.905828 7.660036 24 H 9.313156 10.690299 11.604804 11.274998 9.982557 25 H 10.660837 12.052656 12.760081 12.179349 10.807710 26 H 10.002023 11.347332 11.806890 10.997687 9.607744 27 H 7.780541 9.080559 9.438044 8.572558 7.186007 28 H 4.798985 6.192202 6.995919 6.633334 5.361188 29 H 5.879296 7.106333 7.350503 6.435122 5.053347 30 H 4.155679 5.164774 5.161472 4.131169 2.776615 11 12 13 14 15 11 H 0.000000 12 H 2.453988 0.000000 13 H 4.291894 2.488417 0.000000 14 H 4.962160 4.301215 2.490861 0.000000 15 H 4.305413 4.953576 4.297774 2.470251 0.000000 16 H 3.839748 5.551466 5.871620 4.643828 2.308995 17 C 6.687670 9.013741 9.938364 8.879639 6.483667 18 C 7.186041 9.607764 10.807682 9.982488 7.659944 19 C 8.572592 10.997709 12.179328 11.274941 8.905754 20 C 9.438101 11.806931 12.760080 11.604771 9.163159 21 C 9.080643 11.347394 12.052674 10.690284 8.222689 22 C 7.780633 10.002088 10.660851 9.313132 6.849300 23 H 7.728380 9.804635 10.215194 8.670719 6.202691 24 H 9.928823 12.126228 12.664952 11.136978 8.670719 25 H 10.505454 12.884022 13.845429 12.664922 10.215155 26 H 9.092302 11.542097 12.883983 12.126157 9.804545 27 H 6.640721 9.092297 10.505401 9.928728 7.728258 28 H 5.425725 7.507282 8.069260 6.797698 4.365373 29 H 4.494048 6.944342 8.405232 8.023287 6.011066 30 H 2.148643 4.598391 6.177846 6.184291 4.645573 16 17 18 19 20 16 H 0.000000 17 C 4.238001 0.000000 18 C 5.361155 1.409640 0.000000 19 C 6.633320 2.436982 1.390813 0.000000 20 C 6.995938 2.826786 2.422188 1.398477 0.000000 21 C 6.192248 2.443805 2.789499 2.411584 1.395146 22 C 4.799026 1.408570 2.410922 2.778920 2.415571 23 H 4.365453 2.156412 3.397667 3.866560 3.398580 24 H 6.797762 3.423082 3.876354 3.400140 2.156851 25 H 8.069282 3.913354 3.406089 2.160506 1.086572 26 H 7.507250 3.416752 2.146161 1.087028 2.157423 27 H 5.425655 2.166983 1.085929 2.140313 3.398508 28 H 2.212789 2.150011 3.453726 4.586923 4.807272 29 H 3.818717 2.771463 2.776523 4.131073 5.161389 30 H 3.064528 4.671454 5.053269 6.435041 7.350451 21 22 23 24 25 21 C 0.000000 22 C 1.393221 0.000000 23 H 2.149809 1.087643 0.000000 24 H 1.086878 2.150766 2.470248 0.000000 25 H 2.158742 3.402403 4.297777 2.490863 0.000000 26 H 3.398154 3.865937 4.953579 4.301216 2.488421 27 H 3.875281 3.402635 4.305412 4.962157 4.291898 28 H 3.983960 2.591615 2.309050 4.643872 5.871653 29 H 5.164713 4.155638 4.645563 6.184235 6.177759 30 H 7.106317 5.879297 6.011109 8.023284 8.405173 26 27 28 29 30 26 H 0.000000 27 H 2.453990 0.000000 28 H 5.551473 3.839729 0.000000 29 H 4.598279 2.148527 3.064524 0.000000 30 H 6.944231 4.493930 3.818731 2.346058 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3534426 0.1523754 0.1431097 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.8333197322 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.001062 0.000000 -0.001837 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.110994568 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294751 -0.000000001 -0.000986585 2 6 0.001147235 -0.000000001 0.000906409 3 6 -0.001357908 0.000000001 -0.000541272 4 6 0.001001399 0.000000001 -0.000235165 5 6 -0.000630021 -0.000000001 -0.000137149 6 6 0.000218368 0.000000001 -0.000083514 7 6 -0.000187306 -0.000000000 -0.000169882 8 6 0.000183636 0.000000000 0.000131906 9 6 -0.000144808 -0.000000000 0.000192667 10 6 0.000062357 -0.000000000 0.000446693 11 1 -0.000132509 0.000000000 -0.000077229 12 1 -0.000020362 0.000000000 -0.000018035 13 1 -0.000019186 -0.000000000 -0.000009914 14 1 -0.000040465 -0.000000000 -0.000042417 15 1 -0.000042606 0.000000000 -0.000079835 16 1 -0.000586833 -0.000000001 -0.000273368 17 6 0.000433640 0.000000001 0.000476029 18 6 -0.000418766 0.000000000 0.000170921 19 6 -0.000094841 -0.000000000 0.000221648 20 6 -0.000204953 -0.000000001 -0.000094160 21 6 0.000239292 0.000000001 0.000077139 22 6 -0.000036550 -0.000000000 -0.000229385 23 1 0.000090548 -0.000000000 -0.000003377 24 1 0.000057150 -0.000000000 0.000013725 25 1 0.000018380 0.000000000 0.000011547 26 1 0.000025731 0.000000000 0.000008550 27 1 0.000134101 -0.000000000 0.000075854 28 1 0.000530530 0.000000000 0.000370857 29 1 -0.000351049 0.000000001 -0.000284532 30 1 0.000420547 -0.000000001 0.000161875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357908 RMS 0.000323241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472106 RMS 0.000260276 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 1 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.10D-03 DEPred=-1.17D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.3565D+00 2.3118D-01 Trust test= 9.38D-01 RLast= 7.71D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01046 0.01274 0.01274 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01823 0.01826 0.01826 0.03293 Eigenvalues --- 0.03293 0.15353 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16047 Eigenvalues --- 0.20510 0.21979 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22079 0.23377 0.23461 Eigenvalues --- 0.25000 0.25842 0.28452 0.28519 0.34439 Eigenvalues --- 0.34807 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34869 0.37372 0.38219 Eigenvalues --- 0.38220 0.38562 0.41302 0.41495 0.41788 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.42303 Eigenvalues --- 0.49246 0.64754 0.657141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.28170158D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.00403. Iteration 1 RMS(Cart)= 0.00430842 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 2.55690 -0.00017 -0.00001 0.00025 0.00024 2.55714 R2 2.76610 -0.00058 -0.00009 -0.00105 -0.00115 2.76495 R3 2.05868 0.00021 0.00000 0.00028 0.00028 2.05897 R4 2.75431 -0.00147 -0.00014 -0.00332 -0.00346 2.75085 R5 2.05683 0.00012 -0.00001 0.00008 0.00007 2.05690 R6 2.55690 -0.00018 -0.00001 0.00025 0.00024 2.55714 R7 2.05683 0.00012 -0.00001 0.00008 0.00007 2.05690 R8 2.76610 -0.00058 -0.00009 -0.00105 -0.00115 2.76495 R9 2.05868 0.00021 0.00000 0.00028 0.00028 2.05897 R10 2.66182 0.00002 -0.00005 -0.00007 -0.00012 2.66170 R11 2.66383 0.00034 -0.00005 0.00092 0.00087 2.66470 R12 2.63280 -0.00013 -0.00004 -0.00043 -0.00047 2.63233 R13 2.05535 0.00008 -0.00000 0.00019 0.00019 2.05553 R14 2.63645 0.00032 -0.00004 0.00052 0.00048 2.63693 R15 2.05390 -0.00001 -0.00000 -0.00006 -0.00006 2.05384 R16 2.64274 0.00021 -0.00004 0.00030 0.00026 2.64300 R17 2.05332 -0.00002 -0.00000 -0.00009 -0.00010 2.05323 R18 2.62825 -0.00004 -0.00004 -0.00018 -0.00023 2.62803 R19 2.05418 -0.00002 -0.00001 -0.00008 -0.00009 2.05410 R20 2.05211 0.00007 -0.00000 -0.00001 -0.00001 2.05209 R21 2.66383 0.00034 -0.00005 0.00092 0.00087 2.66470 R22 2.66181 0.00002 -0.00005 -0.00007 -0.00012 2.66169 R23 2.62826 -0.00004 -0.00004 -0.00018 -0.00022 2.62803 R24 2.05211 0.00007 -0.00000 -0.00001 -0.00001 2.05209 R25 2.64274 0.00021 -0.00004 0.00030 0.00026 2.64300 R26 2.05418 -0.00002 -0.00001 -0.00008 -0.00009 2.05410 R27 2.63644 0.00031 -0.00004 0.00052 0.00048 2.63692 R28 2.05332 -0.00002 -0.00000 -0.00009 -0.00010 2.05323 R29 2.63281 -0.00012 -0.00004 -0.00043 -0.00046 2.63234 R30 2.05390 -0.00001 -0.00000 -0.00006 -0.00006 2.05384 R31 2.05535 0.00008 -0.00000 0.00019 0.00019 2.05553 A1 2.22514 -0.00084 0.00001 -0.00290 -0.00289 2.22225 A2 2.06975 -0.00021 0.00005 -0.00212 -0.00207 2.06768 A3 1.98829 0.00105 -0.00006 0.00502 0.00496 1.99325 A4 2.22314 -0.00066 -0.00003 -0.00136 -0.00140 2.22174 A5 2.06879 -0.00012 0.00008 -0.00207 -0.00200 2.06680 A6 1.99126 0.00078 -0.00004 0.00344 0.00339 1.99465 A7 2.22313 -0.00067 -0.00003 -0.00137 -0.00141 2.22172 A8 1.99125 0.00078 -0.00004 0.00343 0.00339 1.99464 A9 2.06881 -0.00011 0.00008 -0.00206 -0.00198 2.06683 A10 2.22517 -0.00083 0.00001 -0.00287 -0.00287 2.22230 A11 2.06974 -0.00021 0.00005 -0.00214 -0.00208 2.06766 A12 1.98827 0.00105 -0.00006 0.00501 0.00495 1.99322 A13 2.07049 0.00016 -0.00003 0.00027 0.00025 2.07074 A14 2.15974 -0.00031 0.00001 -0.00054 -0.00053 2.15921 A15 2.05295 0.00015 0.00002 0.00027 0.00029 2.05324 A16 2.11947 -0.00015 -0.00001 -0.00050 -0.00050 2.11897 A17 2.07604 0.00003 0.00001 -0.00002 -0.00001 2.07603 A18 2.08767 0.00011 0.00000 0.00051 0.00052 2.08819 A19 2.09550 0.00010 -0.00000 0.00046 0.00045 2.09596 A20 2.09027 -0.00011 0.00000 -0.00056 -0.00056 2.08971 A21 2.09741 0.00001 0.00000 0.00010 0.00010 2.09751 A22 2.08333 0.00003 0.00000 0.00009 0.00009 2.08342 A23 2.10095 -0.00001 -0.00000 -0.00005 -0.00005 2.10089 A24 2.09891 -0.00001 0.00000 -0.00004 -0.00004 2.09887 A25 2.10388 -0.00012 0.00000 -0.00044 -0.00044 2.10344 A26 2.09322 0.00008 0.00000 0.00030 0.00030 2.09352 A27 2.08608 0.00004 -0.00000 0.00014 0.00014 2.08622 A28 2.11123 -0.00001 -0.00001 0.00012 0.00011 2.11134 A29 2.09392 -0.00014 0.00002 -0.00067 -0.00065 2.09327 A30 2.07804 0.00015 -0.00000 0.00055 0.00054 2.07858 A31 2.15972 -0.00032 0.00001 -0.00055 -0.00055 2.15917 A32 2.07051 0.00017 -0.00003 0.00028 0.00026 2.07077 A33 2.05295 0.00015 0.00002 0.00027 0.00029 2.05324 A34 2.11123 -0.00001 -0.00001 0.00012 0.00011 2.11134 A35 2.09391 -0.00014 0.00002 -0.00068 -0.00066 2.09326 A36 2.07804 0.00015 -0.00000 0.00055 0.00055 2.07859 A37 2.10388 -0.00012 0.00000 -0.00044 -0.00044 2.10344 A38 2.08608 0.00004 -0.00000 0.00014 0.00014 2.08621 A39 2.09323 0.00008 0.00000 0.00030 0.00030 2.09353 A40 2.08333 0.00003 0.00000 0.00009 0.00009 2.08342 A41 2.09891 -0.00001 0.00000 -0.00004 -0.00004 2.09887 A42 2.10095 -0.00001 -0.00000 -0.00005 -0.00005 2.10090 A43 2.09551 0.00010 -0.00000 0.00046 0.00046 2.09596 A44 2.09741 0.00001 0.00000 0.00010 0.00010 2.09752 A45 2.09027 -0.00011 0.00000 -0.00056 -0.00056 2.08971 A46 2.11947 -0.00015 -0.00001 -0.00050 -0.00050 2.11896 A47 2.07605 0.00003 0.00001 -0.00002 -0.00001 2.07604 A48 2.08767 0.00011 0.00000 0.00051 0.00051 2.08819 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D16 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D29 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D30 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001472 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.014922 0.001800 NO RMS Displacement 0.004311 0.001200 NO Predicted change in Energy=-1.643473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138668 -0.000000 -0.006359 2 6 0 0.033140 -0.000000 1.335871 3 6 0 1.293777 0.000000 2.063759 4 6 0 2.542112 0.000000 1.541496 5 6 0 3.809637 0.000000 2.272374 6 6 0 5.012042 0.000000 1.538804 7 6 0 6.250914 0.000000 2.175642 8 6 0 6.321127 0.000000 3.569275 9 6 0 5.138348 -0.000000 4.315709 10 6 0 3.901735 -0.000000 3.679462 11 1 0 2.998090 -0.000000 4.281667 12 1 0 5.182071 -0.000000 5.401810 13 1 0 7.284986 -0.000000 4.070776 14 1 0 7.161768 0.000000 1.582704 15 1 0 4.965750 0.000000 0.452049 16 1 0 2.651564 0.000000 0.457449 17 6 0 -1.405396 -0.000000 -0.738621 18 6 0 -2.669995 0.000000 -0.114787 19 6 0 -3.839338 0.000000 -0.867559 20 6 0 -3.784348 0.000000 -2.265094 21 6 0 -2.542344 -0.000000 -2.901147 22 6 0 -1.371356 -0.000000 -2.146716 23 1 0 -0.407073 -0.000000 -2.650045 24 1 0 -2.484309 -0.000000 -3.986441 25 1 0 -4.700612 0.000000 -2.849036 26 1 0 -4.801770 0.000000 -0.362332 27 1 0 -2.739644 0.000000 0.968898 28 1 0 0.745435 -0.000000 -0.643149 29 1 0 -0.850641 0.000000 1.971237 30 1 0 1.185338 0.000000 3.146810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353181 0.000000 3 C 2.517397 1.455687 0.000000 4 C 3.095552 2.517384 1.353181 0.000000 5 C 4.558700 3.890883 2.524494 1.463148 0.000000 6 C 5.377486 4.983036 3.755140 2.469932 1.408512 7 C 6.751881 6.274227 4.958399 3.762626 2.443192 8 C 7.383368 6.672846 5.247936 4.288688 2.826576 9 C 6.821083 5.911225 4.455559 3.799565 2.437353 10 C 5.469016 4.523102 3.067889 2.533668 1.410099 11 H 5.312855 4.179551 2.797106 2.777850 2.166994 12 H 7.586736 6.560743 5.124589 4.676687 3.417154 13 H 8.469574 7.750418 6.318442 5.375139 3.913094 14 H 7.471378 7.132900 5.887676 4.619840 3.422342 15 H 5.124961 5.011165 4.010111 2.657238 2.156428 16 H 2.828518 2.761841 2.103287 1.089559 2.152925 17 C 1.463149 2.524461 3.890869 4.558701 6.021849 18 C 2.533648 3.067792 4.523002 5.468943 6.905373 19 C 3.799556 4.455468 5.911133 6.821030 8.268374 20 C 4.288690 5.247872 6.672804 7.383374 8.846311 21 C 3.762640 4.958371 6.274242 6.751946 8.192252 22 C 2.469948 3.755132 4.983074 5.377559 6.809629 23 H 2.657276 4.010151 5.011271 5.125106 6.481579 24 H 4.619857 5.887661 7.132941 7.471479 8.876177 25 H 5.375141 6.318374 7.750371 8.469582 9.932431 26 H 4.676669 5.124475 6.560610 7.586643 9.005443 27 H 2.777805 2.796963 4.179379 5.312704 6.677735 28 H 1.089559 2.103303 2.761888 2.828555 4.229611 29 H 2.101854 1.088466 2.146413 3.419861 4.669997 30 H 3.419864 2.146407 1.088467 2.101872 2.766149 6 7 8 9 10 6 C 0.000000 7 C 1.392970 0.000000 8 C 2.415888 1.395401 0.000000 9 C 2.779776 2.411988 1.398617 0.000000 10 C 2.411473 2.789286 2.421900 1.390691 0.000000 11 H 3.402837 3.875074 3.398540 2.140529 1.085921 12 H 3.866746 3.398615 2.157691 1.086981 2.146099 13 H 3.402522 2.158898 1.086521 2.160566 3.405806 14 H 2.150174 1.086844 2.157114 3.400521 3.876108 15 H 1.087740 2.149981 3.399139 3.867513 3.398283 16 H 2.596380 3.988422 4.811357 4.590236 3.456052 17 C 6.809565 8.192192 8.846306 8.268424 6.905440 18 C 7.857994 9.210249 9.716614 8.977723 7.588410 19 C 9.172651 10.539178 11.086954 10.366539 8.977729 20 C 9.583638 10.973906 11.668782 11.086995 9.716667 21 C 8.762530 10.153580 10.973946 10.539262 9.210352 22 C 7.370945 8.762521 9.583676 9.172741 7.858107 23 H 6.849326 8.222898 9.162348 8.903563 7.656925 24 H 9.312551 10.689966 11.602782 11.270785 9.977356 25 H 10.657804 12.049203 12.754350 12.171224 10.799151 26 H 9.996261 11.340332 11.797303 10.985900 9.596202 27 H 7.772608 9.071183 9.426534 8.559434 7.173220 28 H 4.792166 6.185134 6.988051 6.624799 5.352308 29 H 5.878610 7.104496 7.347651 6.431527 5.050061 30 H 4.150825 5.157831 5.153135 4.122209 2.768127 11 12 13 14 15 11 H 0.000000 12 H 2.454484 0.000000 13 H 4.292080 2.488755 0.000000 14 H 4.961916 4.301717 2.491122 0.000000 15 H 4.305538 4.954485 4.298145 2.469995 0.000000 16 H 3.839886 5.554293 5.875776 4.648456 2.314192 17 C 6.677873 9.005532 9.932424 8.876083 6.481450 18 C 7.173284 9.596238 10.799102 9.977226 7.656755 19 C 8.559496 10.985937 12.171186 11.270676 8.903423 20 C 9.426640 11.797375 12.754348 11.602715 9.162263 21 C 9.071342 11.340445 12.049239 10.689935 8.222859 22 C 7.772784 9.996381 10.657836 9.312506 6.849269 23 H 7.722938 9.801576 10.214559 8.671996 6.204048 24 H 9.920600 12.120752 12.663249 11.138320 8.671999 25 H 10.493662 12.874155 13.839738 12.663190 10.214485 26 H 9.077695 11.528330 12.874087 12.120619 9.801411 27 H 6.625409 9.077680 10.493563 9.920420 7.722709 28 H 5.415558 7.498351 8.061441 6.791447 4.360105 29 H 4.488967 6.939916 8.402172 8.021823 6.011516 30 H 2.138684 4.588997 6.169231 6.177713 4.642548 16 17 18 19 20 16 H 0.000000 17 C 4.229599 0.000000 18 C 5.352237 1.410099 0.000000 19 C 6.624761 2.437355 1.390694 0.000000 20 C 6.988075 2.826576 2.421900 1.398616 0.000000 21 C 6.185212 2.443189 2.789282 2.411985 1.395398 22 C 4.792239 1.408506 2.411472 2.779780 2.415894 23 H 4.360250 2.156430 3.398286 3.867518 3.399143 24 H 6.791564 3.422336 3.876103 3.400518 2.157113 25 H 8.061472 3.913093 3.405807 2.160565 1.086521 26 H 7.498281 3.417155 2.146099 1.086981 2.157695 27 H 5.415414 2.166989 1.085921 2.140538 3.398545 28 H 2.201055 2.152948 3.456056 4.590262 4.811407 29 H 3.815363 2.766059 2.767950 4.122023 5.152973 30 H 3.063084 4.669955 5.049912 6.431372 7.347550 21 22 23 24 25 21 C 0.000000 22 C 1.392976 0.000000 23 H 2.149985 1.087742 0.000000 24 H 1.086844 2.150175 2.469992 0.000000 25 H 2.158896 3.402528 4.298147 2.491122 0.000000 26 H 3.398615 3.866751 4.954491 4.301719 2.488760 27 H 3.875071 3.402831 4.305535 4.961912 4.292087 28 H 3.988490 2.596443 2.314283 4.648531 5.875828 29 H 5.157711 4.150744 4.642521 6.177604 6.169060 30 H 7.104464 5.878614 6.011598 8.021819 8.402058 26 27 28 29 30 26 H 0.000000 27 H 2.454492 0.000000 28 H 5.554308 3.839853 0.000000 29 H 4.588787 2.138462 3.063082 0.000000 30 H 6.939708 4.488741 3.815404 2.350997 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3550113 0.1525743 0.1432909 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1194204930 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000154 0.000000 -0.000264 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) = -618.111014591 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130377 0.000000002 -0.000401850 2 6 0.000281306 0.000000001 0.000415059 3 6 -0.000499595 -0.000000001 -0.000035370 4 6 0.000413522 -0.000000001 -0.000086765 5 6 -0.000323426 0.000000001 -0.000082244 6 6 0.000064077 0.000000000 -0.000064223 7 6 0.000054990 -0.000000000 0.000029515 8 6 0.000106738 0.000000001 -0.000020866 9 6 -0.000060738 -0.000000001 0.000016850 10 6 -0.000024209 0.000000001 0.000087458 11 1 -0.000049839 -0.000000000 -0.000015057 12 1 -0.000003453 0.000000000 0.000005433 13 1 0.000013217 0.000000000 -0.000006706 14 1 0.000024699 -0.000000000 -0.000004340 15 1 -0.000017444 0.000000000 -0.000001788 16 1 -0.000102547 0.000000000 -0.000052938 17 6 0.000232411 -0.000000001 0.000237837 18 6 -0.000064373 -0.000000001 0.000064898 19 6 0.000015868 0.000000001 0.000061257 20 6 -0.000034623 -0.000000000 -0.000103406 21 6 -0.000053841 -0.000000000 -0.000033005 22 6 0.000023807 0.000000000 -0.000086646 23 1 0.000010477 0.000000000 0.000014082 24 1 -0.000008410 0.000000001 -0.000023685 25 1 -0.000000702 -0.000000000 -0.000014978 26 1 -0.000002948 -0.000000000 0.000005496 27 1 0.000037666 0.000000001 0.000035166 28 1 0.000096613 -0.000000000 0.000062428 29 1 -0.000107195 -0.000000000 -0.000063333 30 1 0.000108329 -0.000000000 0.000061718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499595 RMS 0.000116383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340726 RMS 0.000071716 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 1 out of 31 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= -2.00D-05 DEPred=-1.64D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.3565D+00 3.4456D-02 Trust test= 1.22D+00 RLast= 1.15D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01042 0.01274 0.01274 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01819 0.01821 0.01821 0.03293 Eigenvalues --- 0.03293 0.13970 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16021 0.16091 Eigenvalues --- 0.19580 0.21979 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22066 0.22443 0.23286 0.23461 Eigenvalues --- 0.25000 0.25709 0.28519 0.28582 0.32593 Eigenvalues --- 0.34805 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34829 0.34871 0.35534 0.38221 Eigenvalues --- 0.38302 0.38561 0.39430 0.41559 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41886 0.42460 Eigenvalues --- 0.48858 0.64754 0.667991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.11280702D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29725 -0.29725 Iteration 1 RMS(Cart)= 0.00121565 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000001 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 2.55714 0.00016 0.00007 0.00047 0.00054 2.55768 R2 2.76495 -0.00021 -0.00034 -0.00043 -0.00077 2.76418 R3 2.05897 0.00004 0.00008 -0.00002 0.00006 2.05903 R4 2.75085 -0.00034 -0.00103 -0.00013 -0.00116 2.74969 R5 2.05690 0.00005 0.00002 0.00008 0.00011 2.05701 R6 2.55714 0.00016 0.00007 0.00047 0.00054 2.55768 R7 2.05690 0.00005 0.00002 0.00009 0.00011 2.05701 R8 2.76495 -0.00021 -0.00034 -0.00044 -0.00078 2.76417 R9 2.05897 0.00004 0.00008 -0.00002 0.00007 2.05903 R10 2.66170 0.00012 -0.00004 0.00038 0.00034 2.66204 R11 2.66470 0.00005 0.00026 -0.00005 0.00021 2.66491 R12 2.63233 0.00009 -0.00014 0.00035 0.00021 2.63254 R13 2.05553 0.00000 0.00006 -0.00005 0.00000 2.05553 R14 2.63693 0.00002 0.00014 -0.00017 -0.00003 2.63690 R15 2.05384 0.00002 -0.00002 0.00009 0.00007 2.05391 R16 2.64300 0.00012 0.00008 0.00021 0.00029 2.64329 R17 2.05323 0.00001 -0.00003 0.00004 0.00002 2.05324 R18 2.62803 0.00004 -0.00007 0.00011 0.00004 2.62807 R19 2.05410 0.00001 -0.00003 0.00003 0.00000 2.05410 R20 2.05209 0.00003 -0.00000 0.00006 0.00005 2.05215 R21 2.66470 0.00005 0.00026 -0.00005 0.00021 2.66491 R22 2.66169 0.00012 -0.00004 0.00037 0.00034 2.66203 R23 2.62803 0.00004 -0.00007 0.00011 0.00004 2.62807 R24 2.05209 0.00003 -0.00000 0.00006 0.00005 2.05215 R25 2.64300 0.00012 0.00008 0.00021 0.00029 2.64329 R26 2.05410 0.00001 -0.00003 0.00003 0.00000 2.05410 R27 2.63692 0.00001 0.00014 -0.00017 -0.00003 2.63689 R28 2.05323 0.00001 -0.00003 0.00004 0.00002 2.05324 R29 2.63234 0.00009 -0.00014 0.00035 0.00021 2.63255 R30 2.05384 0.00002 -0.00002 0.00009 0.00007 2.05391 R31 2.05553 0.00000 0.00006 -0.00005 0.00000 2.05554 A1 2.22225 -0.00015 -0.00086 0.00022 -0.00064 2.22161 A2 2.06768 -0.00003 -0.00061 0.00006 -0.00056 2.06713 A3 1.99325 0.00019 0.00148 -0.00028 0.00120 1.99445 A4 2.22174 -0.00024 -0.00042 -0.00045 -0.00087 2.22087 A5 2.06680 0.00000 -0.00059 0.00002 -0.00057 2.06623 A6 1.99465 0.00024 0.00101 0.00043 0.00144 1.99609 A7 2.22172 -0.00024 -0.00042 -0.00045 -0.00087 2.22085 A8 1.99464 0.00024 0.00101 0.00043 0.00144 1.99608 A9 2.06683 0.00000 -0.00059 0.00002 -0.00057 2.06626 A10 2.22230 -0.00015 -0.00085 0.00021 -0.00064 2.22166 A11 2.06766 -0.00003 -0.00062 0.00006 -0.00056 2.06710 A12 1.99322 0.00019 0.00147 -0.00027 0.00120 1.99442 A13 2.07074 0.00009 0.00007 0.00028 0.00035 2.07109 A14 2.15921 -0.00009 -0.00016 -0.00006 -0.00021 2.15899 A15 2.05324 -0.00000 0.00009 -0.00022 -0.00013 2.05311 A16 2.11897 0.00000 -0.00015 0.00025 0.00010 2.11906 A17 2.07603 -0.00002 -0.00000 -0.00021 -0.00021 2.07582 A18 2.08819 0.00002 0.00015 -0.00004 0.00011 2.08830 A19 2.09596 -0.00001 0.00014 -0.00013 0.00000 2.09596 A20 2.08971 0.00001 -0.00017 0.00024 0.00008 2.08979 A21 2.09751 -0.00001 0.00003 -0.00011 -0.00008 2.09744 A22 2.08342 -0.00001 0.00003 -0.00012 -0.00009 2.08333 A23 2.10089 -0.00001 -0.00002 -0.00004 -0.00005 2.10084 A24 2.09887 0.00002 -0.00001 0.00016 0.00015 2.09902 A25 2.10344 0.00003 -0.00013 0.00029 0.00016 2.10361 A26 2.09352 -0.00001 0.00009 -0.00015 -0.00006 2.09346 A27 2.08622 -0.00002 0.00004 -0.00014 -0.00010 2.08611 A28 2.11134 -0.00001 0.00003 -0.00007 -0.00003 2.11131 A29 2.09327 -0.00003 -0.00019 -0.00005 -0.00024 2.09302 A30 2.07858 0.00005 0.00016 0.00012 0.00028 2.07885 A31 2.15917 -0.00009 -0.00016 -0.00005 -0.00021 2.15897 A32 2.07077 0.00009 0.00008 0.00027 0.00034 2.07111 A33 2.05324 -0.00000 0.00009 -0.00022 -0.00014 2.05311 A34 2.11134 -0.00001 0.00003 -0.00007 -0.00003 2.11131 A35 2.09326 -0.00003 -0.00020 -0.00005 -0.00024 2.09302 A36 2.07859 0.00005 0.00016 0.00011 0.00028 2.07886 A37 2.10344 0.00003 -0.00013 0.00030 0.00016 2.10361 A38 2.08621 -0.00002 0.00004 -0.00014 -0.00010 2.08611 A39 2.09353 -0.00001 0.00009 -0.00015 -0.00006 2.09347 A40 2.08342 -0.00001 0.00003 -0.00012 -0.00009 2.08333 A41 2.09887 0.00002 -0.00001 0.00016 0.00015 2.09902 A42 2.10090 -0.00001 -0.00002 -0.00004 -0.00005 2.10084 A43 2.09596 -0.00001 0.00014 -0.00013 0.00000 2.09596 A44 2.09752 -0.00001 0.00003 -0.00011 -0.00008 2.09744 A45 2.08971 0.00001 -0.00017 0.00024 0.00008 2.08979 A46 2.11896 0.00000 -0.00015 0.00025 0.00010 2.11906 A47 2.07604 -0.00002 -0.00000 -0.00021 -0.00021 2.07583 A48 2.08819 0.00002 0.00015 -0.00004 0.00011 2.08830 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D29 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D39 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000341 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004803 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-1.556423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137811 -0.000000 -0.005703 2 6 0 0.032870 0.000000 1.336959 3 6 0 1.292976 -0.000000 2.064541 4 6 0 2.541118 0.000000 1.541081 5 6 0 3.808457 0.000000 2.271460 6 6 0 5.011102 0.000000 1.537936 7 6 0 6.250058 -0.000000 2.174849 8 6 0 6.320246 0.000000 3.568468 9 6 0 5.137253 0.000000 4.314850 10 6 0 3.900587 0.000000 3.678657 11 1 0 2.996781 -0.000000 4.280673 12 1 0 5.180920 0.000000 5.400956 13 1 0 7.284131 -0.000000 4.069939 14 1 0 7.161001 -0.000000 1.581978 15 1 0 4.964708 0.000000 0.451185 16 1 0 2.649023 0.000000 0.456844 17 6 0 -1.404018 -0.000000 -0.738051 18 6 0 -2.668730 -0.000000 -0.114194 19 6 0 -3.838052 0.000000 -0.867043 20 6 0 -3.783208 0.000000 -2.264737 21 6 0 -2.541229 0.000000 -2.900801 22 6 0 -1.370136 -0.000000 -2.146329 23 1 0 -0.405804 0.000000 -2.649567 24 1 0 -2.483292 0.000000 -3.986137 25 1 0 -4.699457 0.000000 -2.848719 26 1 0 -4.800461 0.000000 -0.361768 27 1 0 -2.738142 -0.000000 0.969535 28 1 0 0.747227 -0.000000 -0.641251 29 1 0 -0.851868 -0.000000 1.971087 30 1 0 1.186090 -0.000000 3.147804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353467 0.000000 3 C 2.516558 1.455075 0.000000 4 C 3.093413 2.516540 1.353466 0.000000 5 C 4.556150 3.889518 2.523977 1.462737 0.000000 6 C 5.375325 4.982287 3.755232 2.469985 1.408692 7 C 6.749791 6.273395 4.958309 3.762698 2.443512 8 C 7.381138 6.671636 5.247403 4.288601 2.826891 9 C 6.818613 5.909531 4.454476 3.799172 2.437446 10 C 5.466549 4.521369 3.066757 2.533255 1.410209 11 H 5.310243 4.177346 2.795387 2.777227 2.166968 12 H 7.584250 6.558848 5.123258 4.676236 3.417221 13 H 8.467353 7.749191 6.317875 5.375061 3.913417 14 H 7.469497 7.132341 5.887833 4.620064 3.422709 15 H 5.122933 5.010750 4.010552 2.657378 2.156460 16 H 2.824958 2.760227 2.103224 1.089594 2.153398 17 C 1.462742 2.523948 3.889512 4.556155 6.018891 18 C 2.533244 3.066674 4.521284 5.466485 6.902558 19 C 3.799169 4.454398 5.909453 6.818568 8.265549 20 C 4.288608 5.247348 6.671604 7.381149 8.843668 21 C 3.762713 4.958286 6.273416 6.749857 8.189676 22 C 2.470001 3.755226 4.982328 5.375398 6.806958 23 H 2.657412 4.010589 5.010855 5.123074 6.478928 24 H 4.620080 5.887820 7.132385 7.469595 8.873761 25 H 5.375068 6.317818 7.749154 8.467365 9.929795 26 H 4.676226 5.123160 6.558731 7.584169 9.002631 27 H 2.777195 2.795266 4.177195 5.310109 6.674801 28 H 1.089593 2.103240 2.760282 2.825000 4.225520 29 H 2.101803 1.088522 2.146879 3.420126 4.669995 30 H 3.420134 2.146876 1.088524 2.101823 2.764921 6 7 8 9 10 6 C 0.000000 7 C 1.393080 0.000000 8 C 2.415971 1.395385 0.000000 9 C 2.779778 2.412041 1.398770 0.000000 10 C 2.411624 2.789526 2.422167 1.390714 0.000000 11 H 3.402953 3.875346 3.398919 2.140745 1.085950 12 H 3.866751 3.398650 2.157794 1.086983 2.146059 13 H 3.402602 2.158859 1.086530 2.160802 3.406093 14 H 2.150350 1.086882 2.157084 3.400609 3.876385 15 H 1.087741 2.150149 3.399255 3.867516 3.398371 16 H 2.597726 3.989862 4.812492 4.590806 3.456369 17 C 6.806899 8.189619 8.843662 8.265594 6.902618 18 C 7.855530 9.207850 9.714098 8.974955 7.585621 19 C 9.170139 10.536748 11.084438 10.363789 8.974960 20 C 9.581242 10.971616 11.666450 11.084475 9.714146 21 C 8.760142 10.151303 10.971653 10.536826 9.207945 22 C 7.368446 8.760133 9.581277 9.170220 7.855633 23 H 6.846755 8.220431 9.159896 8.901044 7.654503 24 H 9.310281 10.687804 11.600618 11.268500 9.975118 25 H 10.655407 12.046913 12.752025 12.168713 10.796637 26 H 9.993780 11.337919 11.794782 10.983120 9.593397 27 H 7.770062 9.068656 9.423845 8.556459 7.170221 28 H 4.788475 6.181551 6.984288 6.620821 5.348391 29 H 5.878948 7.104849 7.347846 6.431392 5.049913 30 H 4.149987 5.156590 5.151361 4.119914 2.765917 11 12 13 14 15 11 H 0.000000 12 H 2.454689 0.000000 13 H 4.292525 2.488996 0.000000 14 H 4.962225 4.301780 2.491006 0.000000 15 H 4.305544 4.954491 4.298267 2.470303 0.000000 16 H 3.839610 5.554705 5.876962 4.650148 2.315692 17 C 6.674925 9.002711 9.929788 8.873673 6.478808 18 C 7.170277 9.593429 10.796592 9.975000 7.654347 19 C 8.556513 10.983153 12.168678 11.268401 8.900916 20 C 9.423940 11.794848 12.752023 11.600557 9.159818 21 C 9.068799 11.338022 12.046946 10.687777 8.220395 22 C 7.770220 9.993890 10.655435 9.310240 6.846701 23 H 7.720480 9.799102 10.212093 8.669631 6.201376 24 H 9.918233 12.118484 12.661078 11.136260 8.669633 25 H 10.490963 12.871635 13.837420 12.661024 10.212024 26 H 9.074649 11.525492 12.871573 12.118363 9.798950 27 H 6.622159 9.074637 10.490875 9.918070 7.720271 28 H 5.411638 7.494391 8.057693 6.788170 4.356669 29 H 4.488462 6.939635 8.402360 8.022311 6.011876 30 H 2.135883 4.586432 6.167368 6.176680 4.642167 16 17 18 19 20 16 H 0.000000 17 C 4.225507 0.000000 18 C 5.348325 1.410211 0.000000 19 C 6.620786 2.437450 1.390717 0.000000 20 C 6.984310 2.826891 2.422167 1.398770 0.000000 21 C 6.181625 2.443509 2.789522 2.412037 1.395382 22 C 4.788543 1.408685 2.411622 2.779781 2.415976 23 H 4.356805 2.156461 3.398374 3.867521 3.399257 24 H 6.788279 3.422703 3.876381 3.400607 2.157082 25 H 8.057723 3.913418 3.406094 2.160801 1.086530 26 H 7.494327 3.417223 2.146059 1.086984 2.157798 27 H 5.411506 2.166965 1.085949 2.140752 3.398923 28 H 2.196051 2.153421 3.456378 4.590834 4.812540 29 H 3.814337 2.764832 2.765752 4.119742 5.151209 30 H 3.062914 4.669960 5.049779 6.431251 7.347756 21 22 23 24 25 21 C 0.000000 22 C 1.393086 0.000000 23 H 2.150153 1.087742 0.000000 24 H 1.086882 2.150352 2.470299 0.000000 25 H 2.158856 3.402606 4.298269 2.491005 0.000000 26 H 3.398649 3.866754 4.954496 4.301781 2.489001 27 H 3.875342 3.402947 4.305542 4.962221 4.292530 28 H 3.989925 2.597784 2.315774 4.650216 5.877012 29 H 5.156475 4.149905 4.642135 6.176574 6.167209 30 H 7.104824 5.878957 6.011958 8.022312 8.402259 26 27 28 29 30 26 H 0.000000 27 H 2.454695 0.000000 28 H 5.554723 3.839587 0.000000 29 H 4.586240 2.135682 3.062909 0.000000 30 H 6.939445 4.488257 3.814386 2.353282 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3541816 0.1526599 0.1433633 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2001373077 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000008 -0.000000 -0.000014 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) = -618.111016137 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017508 -0.000000003 -0.000030209 2 6 -0.000028193 -0.000000001 0.000031513 3 6 -0.000013652 0.000000000 0.000040466 4 6 0.000017153 0.000000002 -0.000030953 5 6 0.000012120 -0.000000002 -0.000028452 6 6 0.000008275 -0.000000000 0.000010137 7 6 -0.000015314 0.000000002 -0.000017275 8 6 -0.000009717 -0.000000003 0.000010700 9 6 -0.000017062 0.000000001 -0.000009002 10 6 0.000029287 0.000000000 0.000023656 11 1 0.000005108 0.000000000 0.000006165 12 1 0.000001719 0.000000000 0.000005738 13 1 -0.000004712 0.000000000 0.000005185 14 1 -0.000005372 0.000000001 -0.000002679 15 1 -0.000001589 -0.000000000 -0.000002226 16 1 0.000008074 -0.000000000 0.000007274 17 6 0.000018902 0.000000002 -0.000024257 18 6 -0.000034687 0.000000000 -0.000013741 19 6 0.000016511 -0.000000001 0.000010209 20 6 -0.000004357 0.000000001 0.000013539 21 6 0.000022638 0.000000001 0.000004371 22 6 -0.000012598 -0.000000000 -0.000002046 23 1 0.000002775 -0.000000000 0.000000182 24 1 0.000005181 -0.000000001 0.000003231 25 1 -0.000002072 -0.000000000 0.000006544 26 1 -0.000005782 0.000000000 0.000001244 27 1 -0.000007864 -0.000000000 -0.000001188 28 1 -0.000010380 0.000000001 -0.000003501 29 1 0.000004696 0.000000001 -0.000006799 30 1 0.000003403 0.000000000 -0.000007825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040466 RMS 0.000012524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034699 RMS 0.000008440 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 1 out of 31 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= -1.55D-06 DEPred=-1.56D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-03 DXNew= 1.3565D+00 1.1729D-02 Trust test= 9.93D-01 RLast= 3.91D-03 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01041 0.01274 0.01274 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01818 0.01820 0.01820 0.03293 Eigenvalues --- 0.03293 0.14153 0.15894 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16086 0.16111 Eigenvalues --- 0.19284 0.21993 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22135 0.22532 0.23195 0.23461 Eigenvalues --- 0.25000 0.25772 0.28519 0.28551 0.32119 Eigenvalues --- 0.34808 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34836 0.34878 0.35461 0.38221 Eigenvalues --- 0.38309 0.38562 0.39390 0.41582 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41895 0.43124 Eigenvalues --- 0.49208 0.64754 0.665681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.54644350D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97885 0.02921 -0.00806 Iteration 1 RMS(Cart)= 0.00023286 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 2.55768 0.00003 -0.00001 0.00006 0.00005 2.55773 R2 2.76418 0.00000 0.00001 -0.00000 0.00000 2.76418 R3 2.05903 -0.00001 0.00000 -0.00002 -0.00002 2.05902 R4 2.74969 0.00002 -0.00000 0.00006 0.00006 2.74975 R5 2.05701 -0.00001 -0.00000 -0.00002 -0.00002 2.05699 R6 2.55768 0.00003 -0.00001 0.00006 0.00005 2.55773 R7 2.05701 -0.00001 -0.00000 -0.00002 -0.00002 2.05699 R8 2.76417 0.00000 0.00001 -0.00000 0.00001 2.76418 R9 2.05903 -0.00001 0.00000 -0.00002 -0.00002 2.05902 R10 2.66204 -0.00001 -0.00001 -0.00002 -0.00003 2.66201 R11 2.66491 0.00003 0.00000 0.00006 0.00006 2.66497 R12 2.63254 -0.00002 -0.00001 -0.00004 -0.00004 2.63250 R13 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 R14 2.63690 0.00002 0.00000 0.00003 0.00004 2.63693 R15 2.05391 -0.00000 -0.00000 -0.00001 -0.00001 2.05390 R16 2.64329 -0.00001 -0.00000 -0.00002 -0.00002 2.64327 R17 2.05324 -0.00000 -0.00000 -0.00000 -0.00000 2.05324 R18 2.62807 -0.00003 -0.00000 -0.00006 -0.00006 2.62801 R19 2.05410 0.00001 -0.00000 0.00002 0.00002 2.05412 R20 2.05215 -0.00000 -0.00000 0.00000 -0.00000 2.05215 R21 2.66491 0.00003 0.00000 0.00006 0.00006 2.66497 R22 2.66203 -0.00001 -0.00001 -0.00002 -0.00003 2.66200 R23 2.62807 -0.00003 -0.00000 -0.00006 -0.00006 2.62801 R24 2.05215 -0.00000 -0.00000 0.00000 -0.00000 2.05215 R25 2.64329 -0.00001 -0.00000 -0.00002 -0.00002 2.64327 R26 2.05410 0.00001 -0.00000 0.00002 0.00002 2.05412 R27 2.63689 0.00002 0.00000 0.00003 0.00004 2.63693 R28 2.05324 -0.00000 -0.00000 -0.00000 -0.00000 2.05324 R29 2.63255 -0.00002 -0.00001 -0.00004 -0.00004 2.63251 R30 2.05391 -0.00000 -0.00000 -0.00001 -0.00001 2.05390 R31 2.05554 0.00000 0.00000 0.00001 0.00001 2.05554 A1 2.22161 0.00000 -0.00001 0.00002 0.00001 2.22162 A2 2.06713 0.00001 -0.00000 0.00005 0.00004 2.06717 A3 1.99445 -0.00001 0.00001 -0.00006 -0.00005 1.99440 A4 2.22087 -0.00002 0.00001 -0.00010 -0.00009 2.22078 A5 2.06623 0.00001 -0.00000 0.00002 0.00002 2.06625 A6 1.99609 0.00001 -0.00000 0.00008 0.00007 1.99616 A7 2.22085 -0.00002 0.00001 -0.00010 -0.00009 2.22076 A8 1.99608 0.00001 -0.00000 0.00008 0.00007 1.99615 A9 2.06626 0.00001 -0.00000 0.00002 0.00002 2.06628 A10 2.22166 0.00000 -0.00001 0.00002 0.00001 2.22167 A11 2.06710 0.00001 -0.00000 0.00005 0.00004 2.06714 A12 1.99442 -0.00001 0.00001 -0.00006 -0.00005 1.99437 A13 2.07109 -0.00001 -0.00001 -0.00002 -0.00002 2.07107 A14 2.15899 0.00001 0.00000 0.00002 0.00002 2.15902 A15 2.05311 -0.00000 0.00001 -0.00001 -0.00000 2.05310 A16 2.11906 -0.00000 -0.00001 -0.00001 -0.00002 2.11905 A17 2.07582 0.00000 0.00000 -0.00001 -0.00000 2.07582 A18 2.08830 0.00000 0.00000 0.00002 0.00002 2.08832 A19 2.09596 0.00000 0.00000 0.00000 0.00001 2.09597 A20 2.08979 -0.00001 -0.00001 -0.00003 -0.00004 2.08975 A21 2.09744 0.00000 0.00000 0.00003 0.00003 2.09746 A22 2.08333 0.00000 0.00000 0.00001 0.00002 2.08334 A23 2.10084 0.00000 0.00000 0.00003 0.00003 2.10087 A24 2.09902 -0.00001 -0.00000 -0.00005 -0.00005 2.09897 A25 2.10361 -0.00001 -0.00001 -0.00002 -0.00003 2.10358 A26 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A27 2.08611 0.00000 0.00000 0.00002 0.00002 2.08614 A28 2.11131 0.00000 0.00000 0.00002 0.00002 2.11133 A29 2.09302 0.00001 -0.00000 0.00004 0.00004 2.09306 A30 2.07885 -0.00001 -0.00000 -0.00006 -0.00006 2.07880 A31 2.15897 0.00001 0.00000 0.00002 0.00002 2.15899 A32 2.07111 -0.00001 -0.00001 -0.00002 -0.00002 2.07109 A33 2.05311 -0.00000 0.00001 -0.00000 0.00000 2.05311 A34 2.11131 0.00000 0.00000 0.00002 0.00002 2.11133 A35 2.09302 0.00001 -0.00000 0.00004 0.00004 2.09305 A36 2.07886 -0.00001 -0.00000 -0.00005 -0.00006 2.07881 A37 2.10361 -0.00001 -0.00001 -0.00002 -0.00003 2.10358 A38 2.08611 0.00000 0.00000 0.00002 0.00002 2.08613 A39 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A40 2.08333 0.00000 0.00000 0.00001 0.00002 2.08334 A41 2.09902 -0.00001 -0.00000 -0.00005 -0.00005 2.09897 A42 2.10084 0.00000 0.00000 0.00003 0.00003 2.10087 A43 2.09596 0.00000 0.00000 0.00000 0.00001 2.09597 A44 2.09744 0.00000 0.00000 0.00003 0.00003 2.09747 A45 2.08979 -0.00001 -0.00001 -0.00003 -0.00004 2.08975 A46 2.11906 -0.00000 -0.00001 -0.00001 -0.00002 2.11904 A47 2.07583 0.00000 0.00000 -0.00001 -0.00000 2.07583 A48 2.08830 0.00000 0.00000 0.00002 0.00002 2.08832 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 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 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D22 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D28 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-1.482322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4627 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4551 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3535 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4627 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4102 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3988 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3907 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4102 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4087 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3907 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0859 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3988 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3954 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.2889 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.4376 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.2735 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2467 -DE/DX = 0.0 ! ! A5 A(1,2,29) 118.386 -DE/DX = 0.0 ! ! A6 A(3,2,29) 114.3672 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.2452 -DE/DX = 0.0 ! ! A8 A(2,3,30) 114.3669 -DE/DX = 0.0 ! ! A9 A(4,3,30) 118.3879 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.292 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.4362 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.2718 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.6647 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.7011 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.6343 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.4135 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9356 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6509 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0896 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7362 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1742 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3658 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3694 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2649 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.5279 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9466 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5255 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.969 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.9214 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1096 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.6996 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.666 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.6344 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.969 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.9209 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1101 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.5277 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5253 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.947 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3658 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2648 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3694 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0898 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1743 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7359 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.4133 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9361 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6506 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,29) 0.0 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(28,1,2,29) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -180.0 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -180.0 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,30) 180.0 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(29,2,3,30) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D15 D(30,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(30,3,4,16) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 0.0 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -180.0 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 180.0 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -180.0 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 180.0 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 180.0 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -180.0 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 180.0 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.0 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 180.0 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -180.0 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 0.0 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.0 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 180.0 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 180.0 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.0 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.0 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 180.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 180.0 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 180.0 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.0 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 180.0 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 180.0 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.0 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.0 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 180.0 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -180.0 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.0 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 180.0 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 180.0 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03983916 RMS(Int)= 0.01234181 Iteration 2 RMS(Cart)= 0.00259172 RMS(Int)= 0.01231866 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.01231865 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.01231865 Iteration 1 RMS(Cart)= 0.02129474 RMS(Int)= 0.00626141 Iteration 2 RMS(Cart)= 0.01087363 RMS(Int)= 0.00699836 Iteration 3 RMS(Cart)= 0.00553924 RMS(Int)= 0.00783930 Iteration 4 RMS(Cart)= 0.00281696 RMS(Int)= 0.00835046 Iteration 5 RMS(Cart)= 0.00143113 RMS(Int)= 0.00862737 Iteration 6 RMS(Cart)= 0.00072668 RMS(Int)= 0.00877192 Iteration 7 RMS(Cart)= 0.00036888 RMS(Int)= 0.00884626 Iteration 8 RMS(Cart)= 0.00018723 RMS(Int)= 0.00888423 Iteration 9 RMS(Cart)= 0.00009502 RMS(Int)= 0.00890356 Iteration 10 RMS(Cart)= 0.00004822 RMS(Int)= 0.00891338 Iteration 11 RMS(Cart)= 0.00002447 RMS(Int)= 0.00891837 Iteration 12 RMS(Cart)= 0.00001242 RMS(Int)= 0.00892090 Iteration 13 RMS(Cart)= 0.00000630 RMS(Int)= 0.00892219 Iteration 14 RMS(Cart)= 0.00000320 RMS(Int)= 0.00892284 Iteration 15 RMS(Cart)= 0.00000162 RMS(Int)= 0.00892317 Iteration 16 RMS(Cart)= 0.00000082 RMS(Int)= 0.00892334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137407 -0.030742 -0.010762 2 6 0 0.038145 0.038556 1.329661 3 6 0 1.296657 -0.038573 2.056323 4 6 0 2.545296 0.030725 1.538200 5 6 0 3.810969 0.015128 2.271317 6 6 0 5.014423 0.097509 1.543405 7 6 0 6.251863 0.087515 2.183139 8 6 0 6.319681 -0.005527 3.574049 9 6 0 5.135854 -0.088255 4.314869 10 6 0 3.900713 -0.078248 3.675862 11 1 0 2.996227 -0.143619 4.273591 12 1 0 5.177691 -0.161064 5.398820 13 1 0 7.282377 -0.013711 4.077733 14 1 0 7.163477 0.152454 1.594577 15 1 0 4.969864 0.170288 0.458807 16 1 0 2.655056 0.107492 0.456649 17 6 0 -1.405150 -0.015136 -0.740298 18 6 0 -2.666372 0.078249 -0.115700 19 6 0 -3.837367 0.088268 -0.865821 20 6 0 -3.787758 0.005544 -2.261456 21 6 0 -2.549310 -0.087506 -2.898220 22 6 0 -1.376532 -0.097512 -2.146471 23 1 0 -0.414983 -0.170297 -2.650221 24 1 0 -2.495441 -0.152442 -3.981982 25 1 0 -4.705329 0.013736 -2.843302 26 1 0 -4.796994 0.161082 -0.360039 27 1 0 -2.731729 0.143616 0.966475 28 1 0 0.744376 -0.107513 -0.646576 29 1 0 -0.847212 0.064184 1.962431 30 1 0 1.191256 -0.064200 3.139443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353645 0.000000 3 C 2.515837 1.455279 0.000000 4 C 3.098379 2.515820 1.353644 0.000000 5 C 4.560664 3.888632 2.524059 1.462748 0.000000 6 C 5.382679 4.981215 3.755448 2.470036 1.408881 7 C 6.756475 6.272249 4.958432 3.762687 2.443559 8 C 7.385491 6.670600 5.247414 4.288587 2.826866 9 C 6.820680 5.908823 4.454541 3.799347 2.437645 10 C 5.468077 4.520811 3.066854 2.533502 1.410503 11 H 5.309245 4.177339 2.795685 2.777787 2.167511 12 H 7.584907 6.558416 5.123448 4.676609 3.417637 13 H 8.471674 7.748130 6.317877 5.375048 3.913393 14 H 7.477538 7.131164 5.888063 4.620129 3.422886 15 H 5.132749 5.009749 4.011001 2.657649 2.156921 16 H 2.834684 2.759552 2.103697 1.089814 2.153528 17 C 1.462751 2.524027 3.888624 4.560666 6.023175 18 C 2.533487 3.066767 4.520722 5.468009 6.903461 19 C 3.799341 4.454459 5.908740 6.820631 8.267044 20 C 4.288591 5.247357 6.670565 7.385499 8.847982 21 C 3.762700 4.958406 6.272268 6.756538 8.196816 22 C 2.470050 3.755439 4.981254 5.382749 6.814669 23 H 2.657681 4.011036 5.009852 5.132888 6.489576 24 H 4.620144 5.888047 7.131206 7.477633 8.882716 25 H 5.375052 6.317815 7.748090 8.471683 9.934116 26 H 4.676595 5.123345 6.558295 7.584822 9.002353 27 H 2.777752 2.795559 4.177183 5.309106 6.672782 28 H 1.089813 2.103713 2.759606 2.834726 4.234753 29 H 2.099124 1.088537 2.148383 3.419094 4.668669 30 H 3.419101 2.148379 1.088538 2.099145 2.760948 6 7 8 9 10 6 C 0.000000 7 C 1.393060 0.000000 8 C 2.416160 1.395668 0.000000 9 C 2.780336 2.412602 1.398965 0.000000 10 C 2.412181 2.789912 2.422201 1.390684 0.000000 11 H 3.403701 3.875898 3.399084 2.140741 1.086116 12 H 3.867524 3.399447 2.158267 1.087198 2.146185 13 H 3.402764 2.159095 1.086530 2.160868 3.406070 14 H 2.150365 1.087043 2.157605 3.401351 3.876932 15 H 1.087950 2.150278 3.399655 3.868284 3.399162 16 H 2.597643 3.989760 4.812528 4.591137 3.456804 17 C 6.814610 8.196759 8.847977 8.267091 6.903523 18 C 7.857965 9.209759 9.714444 8.973985 7.584658 19 C 9.173802 10.539863 11.085435 10.362886 8.973990 20 C 9.589777 10.979761 11.671057 11.085473 9.714493 21 C 8.773387 10.164226 10.979799 10.539943 9.209856 22 C 7.382244 8.773379 9.589813 9.173886 7.858070 23 H 6.865615 8.238609 9.171935 8.906796 7.658527 24 H 9.326867 10.704281 11.611269 11.272911 9.977920 25 H 10.664136 12.055315 12.756709 12.169581 10.796848 26 H 9.994551 11.338007 11.793441 10.980820 9.591448 27 H 7.767745 9.065779 9.420707 8.553618 7.167935 28 H 4.803265 6.194977 6.993433 6.625813 5.352270 29 H 5.876688 7.102544 7.346192 6.430730 5.049647 30 H 4.146094 5.152406 5.147142 4.116074 2.762083 11 12 13 14 15 11 H 0.000000 12 H 2.454634 0.000000 13 H 4.292589 2.489314 0.000000 14 H 4.962938 4.302778 2.491548 0.000000 15 H 4.306549 4.955473 4.298628 2.470270 0.000000 16 H 3.840378 5.555255 5.876992 4.650028 2.315660 17 C 6.672909 9.002436 9.934110 8.882629 6.489455 18 C 7.167993 9.591482 10.796802 9.977800 7.658369 19 C 8.553674 10.980854 12.169545 11.272810 8.906665 20 C 9.420804 11.793509 12.756707 11.611207 9.171854 21 C 9.065925 11.338113 12.055349 10.704253 8.238571 22 C 7.767905 9.994663 10.664167 9.326826 6.865561 23 H 7.718565 9.801283 10.224443 8.692269 6.227249 24 H 9.915291 12.119260 12.672174 11.157315 8.692269 25 H 10.487559 12.870012 13.842203 12.672118 10.224372 26 H 9.071806 11.522264 12.869948 12.119136 9.801127 27 H 6.620348 9.071793 10.487469 9.915125 7.718353 28 H 5.411117 7.496930 8.066806 6.804058 4.376505 29 H 4.489618 6.939666 8.400643 8.019617 6.009203 30 H 2.133195 4.583212 6.163173 6.172599 4.638822 16 17 18 19 20 16 H 0.000000 17 C 4.234737 0.000000 18 C 5.352199 1.410505 0.000000 19 C 6.625772 2.437648 1.390687 0.000000 20 C 6.993451 2.826866 2.422202 1.398965 0.000000 21 C 6.195046 2.443556 2.789909 2.412598 1.395665 22 C 4.803329 1.408875 2.412179 2.780339 2.416165 23 H 4.376637 2.156922 3.399165 3.868288 3.399658 24 H 6.804163 3.422880 3.876928 3.401348 2.157604 25 H 8.066830 3.913393 3.406071 2.160867 1.086530 26 H 7.496859 3.417639 2.146186 1.087199 2.158271 27 H 5.410979 2.167508 1.086116 2.140749 3.399088 28 H 2.216762 2.153550 3.456810 4.591161 4.812573 29 H 3.812498 2.760856 2.761914 4.115897 5.146986 30 H 3.060976 4.668631 5.049508 6.430585 7.346097 21 22 23 24 25 21 C 0.000000 22 C 1.393066 0.000000 23 H 2.150281 1.087952 0.000000 24 H 1.087042 2.150366 2.470265 0.000000 25 H 2.159093 3.402769 4.298630 2.491548 0.000000 26 H 3.399447 3.867527 4.955478 4.302780 2.489319 27 H 3.875895 3.403694 4.306547 4.962934 4.292595 28 H 3.989820 2.597698 2.315739 4.650093 5.877039 29 H 5.152288 4.146010 4.638789 6.172490 6.163009 30 H 7.102516 5.876694 6.009282 8.019614 8.400537 26 27 28 29 30 26 H 0.000000 27 H 2.454641 0.000000 28 H 5.555270 3.840352 0.000000 29 H 4.583015 2.132989 3.060972 0.000000 30 H 6.939471 4.489408 3.812547 2.357370 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3582548 0.1524660 0.1432918 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.0516442621 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000191 -0.001242 -0.000330 Rot= 1.000000 0.000115 0.000000 -0.000200 Ang= 0.03 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) = -618.110578265 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461369 0.001631994 -0.000234598 2 6 -0.000597516 -0.008933584 -0.000109680 3 6 0.000394278 0.008935489 0.000463288 4 6 -0.000028017 -0.001632456 -0.000517740 5 6 0.000156390 -0.000729597 0.000049975 6 6 -0.000124650 0.000034115 0.000035711 7 6 0.000046199 0.000053251 0.000174149 8 6 -0.000097616 -0.000010844 -0.000095156 9 6 0.000124337 0.000056977 -0.000025979 10 6 -0.000038720 0.000024705 -0.000159002 11 1 0.000089438 -0.000075904 -0.000083861 12 1 0.000022104 0.000012368 -0.000146180 13 1 0.000000693 -0.000004847 -0.000006737 14 1 -0.000080336 -0.000010381 0.000090296 15 1 -0.000021387 -0.000026019 0.000146178 16 1 -0.000107002 0.000284989 0.000085055 17 6 -0.000121984 0.000730620 -0.000110191 18 6 0.000157374 -0.000025945 -0.000044038 19 6 -0.000039792 -0.000056263 -0.000118531 20 6 0.000131429 0.000012145 0.000037921 21 6 -0.000173353 -0.000051502 0.000044831 22 6 0.000031755 -0.000034737 0.000122074 23 1 -0.000115799 0.000025796 0.000093223 24 1 -0.000038461 0.000010217 0.000114398 25 1 0.000005470 0.000004503 -0.000004089 26 1 0.000115137 -0.000012726 -0.000093173 27 1 0.000027604 0.000073687 -0.000120116 28 1 -0.000020294 -0.000288061 0.000135497 29 1 0.000235166 0.002078870 0.000319445 30 1 -0.000393815 -0.002076861 -0.000042968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935489 RMS 0.001402074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002390386 RMS 0.000406023 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 2 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01047 0.01274 0.01274 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01820 0.01820 0.01831 0.03293 Eigenvalues --- 0.03293 0.14124 0.15888 0.15962 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16085 0.16105 Eigenvalues --- 0.19286 0.21993 0.22000 0.22000 0.22000 Eigenvalues --- 0.22014 0.22136 0.22534 0.23197 0.23461 Eigenvalues --- 0.25000 0.25772 0.28519 0.28551 0.32116 Eigenvalues --- 0.34808 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34836 0.34878 0.35461 0.38223 Eigenvalues --- 0.38310 0.38561 0.39389 0.41582 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41895 0.43123 Eigenvalues --- 0.49208 0.64754 0.665671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.10633181D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07859392 RMS(Int)= 0.00187319 Iteration 2 RMS(Cart)= 0.00556433 RMS(Int)= 0.00030064 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00030059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030059 Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00001128 Iteration 4 RMS(Cart)= 0.00000405 RMS(Int)= 0.00001202 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001242 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001263 Iteration 7 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55802 0.00002 0.00000 0.00007 0.00007 2.55809 R2 2.76420 0.00006 0.00000 0.00075 0.00075 2.76495 R3 2.05945 -0.00008 0.00000 -0.00029 -0.00029 2.05915 R4 2.75008 -0.00032 0.00000 -0.00028 -0.00028 2.74980 R5 2.05704 0.00004 0.00000 0.00006 0.00006 2.05710 R6 2.55802 0.00002 0.00000 0.00007 0.00007 2.55809 R7 2.05704 0.00004 0.00000 0.00006 0.00006 2.05710 R8 2.76419 0.00006 0.00000 0.00075 0.00075 2.76494 R9 2.05945 -0.00008 0.00000 -0.00029 -0.00029 2.05915 R10 2.66240 -0.00020 0.00000 -0.00048 -0.00048 2.66192 R11 2.66547 -0.00024 0.00000 -0.00053 -0.00053 2.66494 R12 2.63250 0.00000 0.00000 0.00002 0.00002 2.63252 R13 2.05593 -0.00015 0.00000 -0.00042 -0.00042 2.05550 R14 2.63743 -0.00027 0.00000 -0.00065 -0.00065 2.63678 R15 2.05421 -0.00012 0.00000 -0.00034 -0.00034 2.05387 R16 2.64366 -0.00021 0.00000 -0.00054 -0.00054 2.64312 R17 2.05324 -0.00000 0.00000 -0.00001 -0.00001 2.05324 R18 2.62801 0.00000 0.00000 0.00006 0.00006 2.62807 R19 2.05451 -0.00015 0.00000 -0.00042 -0.00042 2.05409 R20 2.05246 -0.00012 0.00000 -0.00038 -0.00038 2.05208 R21 2.66547 -0.00024 0.00000 -0.00053 -0.00053 2.66494 R22 2.66239 -0.00020 0.00000 -0.00047 -0.00047 2.66191 R23 2.62802 0.00000 0.00000 0.00006 0.00006 2.62807 R24 2.05246 -0.00012 0.00000 -0.00038 -0.00038 2.05208 R25 2.64366 -0.00021 0.00000 -0.00054 -0.00054 2.64312 R26 2.05451 -0.00015 0.00000 -0.00042 -0.00042 2.05409 R27 2.63742 -0.00027 0.00000 -0.00064 -0.00064 2.63678 R28 2.05324 -0.00000 0.00000 -0.00001 -0.00001 2.05324 R29 2.63251 0.00001 0.00000 0.00002 0.00002 2.63253 R30 2.05421 -0.00012 0.00000 -0.00034 -0.00034 2.05387 R31 2.05593 -0.00015 0.00000 -0.00043 -0.00043 2.05550 A1 2.22147 0.00010 0.00000 0.00070 0.00069 2.22216 A2 2.06734 -0.00015 0.00000 -0.00086 -0.00086 2.06648 A3 1.99437 0.00004 0.00000 0.00016 0.00015 1.99452 A4 2.21917 -0.00027 0.00000 0.00113 -0.00035 2.21882 A5 2.06162 0.00061 0.00000 0.00667 0.00519 2.06680 A6 1.99804 -0.00014 0.00000 0.00101 -0.00047 1.99757 A7 2.21914 -0.00027 0.00000 0.00112 -0.00036 2.21879 A8 1.99803 -0.00014 0.00000 0.00101 -0.00047 1.99756 A9 2.06165 0.00061 0.00000 0.00667 0.00519 2.06683 A10 2.22153 0.00010 0.00000 0.00069 0.00069 2.22221 A11 2.06732 -0.00015 0.00000 -0.00085 -0.00086 2.06646 A12 1.99434 0.00004 0.00000 0.00016 0.00015 1.99450 A13 2.07092 0.00002 0.00000 -0.00000 -0.00001 2.07092 A14 2.15896 0.00006 0.00000 0.00039 0.00039 2.15935 A15 2.05330 -0.00008 0.00000 -0.00039 -0.00039 2.05291 A16 2.11892 0.00005 0.00000 0.00024 0.00024 2.11916 A17 2.07601 -0.00005 0.00000 -0.00027 -0.00027 2.07574 A18 2.08826 0.00000 0.00000 0.00003 0.00003 2.08829 A19 2.09590 0.00002 0.00000 0.00010 0.00010 2.09601 A20 2.08963 0.00002 0.00000 0.00016 0.00016 2.08979 A21 2.09766 -0.00004 0.00000 -0.00027 -0.00027 2.09739 A22 2.08354 -0.00006 0.00000 -0.00028 -0.00028 2.08326 A23 2.10081 0.00002 0.00000 0.00011 0.00011 2.10092 A24 2.09884 0.00004 0.00000 0.00017 0.00017 2.09901 A25 2.10345 0.00004 0.00000 0.00017 0.00017 2.10362 A26 2.09366 -0.00005 0.00000 -0.00028 -0.00028 2.09338 A27 2.08608 0.00001 0.00000 0.00011 0.00011 2.08619 A28 2.11126 0.00002 0.00000 0.00014 0.00015 2.11141 A29 2.09325 -0.00003 0.00000 -0.00011 -0.00011 2.09314 A30 2.07867 0.00001 0.00000 -0.00003 -0.00003 2.07864 A31 2.15893 0.00006 0.00000 0.00039 0.00038 2.15932 A32 2.07095 0.00002 0.00000 -0.00000 -0.00001 2.07094 A33 2.05330 -0.00008 0.00000 -0.00038 -0.00038 2.05292 A34 2.11126 0.00002 0.00000 0.00014 0.00014 2.11140 A35 2.09324 -0.00003 0.00000 -0.00011 -0.00011 2.09313 A36 2.07868 0.00001 0.00000 -0.00003 -0.00003 2.07865 A37 2.10345 0.00004 0.00000 0.00017 0.00017 2.10362 A38 2.08607 0.00001 0.00000 0.00012 0.00012 2.08619 A39 2.09367 -0.00005 0.00000 -0.00029 -0.00029 2.09338 A40 2.08354 -0.00006 0.00000 -0.00027 -0.00027 2.08327 A41 2.09884 0.00004 0.00000 0.00017 0.00017 2.09900 A42 2.10081 0.00002 0.00000 0.00010 0.00010 2.10091 A43 2.09591 0.00002 0.00000 0.00010 0.00010 2.09600 A44 2.09766 -0.00004 0.00000 -0.00027 -0.00027 2.09739 A45 2.08962 0.00002 0.00000 0.00017 0.00017 2.08979 A46 2.11891 0.00005 0.00000 0.00024 0.00024 2.11915 A47 2.07602 -0.00005 0.00000 -0.00028 -0.00028 2.07574 A48 2.08825 0.00001 0.00000 0.00004 0.00004 2.08829 D1 3.08845 0.00169 0.00000 0.07163 0.07174 -3.12300 D2 0.05314 -0.00057 0.00000 -0.03553 -0.03564 0.01750 D3 -0.05314 0.00155 0.00000 0.06428 0.06439 0.01125 D4 -3.08845 -0.00072 0.00000 -0.04288 -0.04299 -3.13144 D5 0.00000 -0.00001 0.00000 0.01968 0.01968 0.01968 D6 -3.14159 0.00005 0.00000 0.02354 0.02354 -3.11805 D7 -3.14159 0.00013 0.00000 0.02677 0.02677 -3.11483 D8 0.00000 0.00018 0.00000 0.03063 0.03063 0.03063 D9 0.20944 -0.00208 0.00000 0.00000 0.00000 0.20944 D10 -3.03513 0.00015 0.00000 0.10402 0.10394 -2.93119 D11 -3.03513 0.00015 0.00000 0.10412 0.10405 -2.93109 D12 0.00348 0.00239 0.00000 0.20814 0.20798 0.21146 D13 3.08845 0.00169 0.00000 0.07152 0.07163 -3.12310 D14 -0.05314 0.00155 0.00000 0.06426 0.06437 0.01123 D15 0.05314 -0.00057 0.00000 -0.03553 -0.03564 0.01750 D16 -3.08845 -0.00071 0.00000 -0.04279 -0.04290 -3.13135 D17 -3.14159 0.00005 0.00000 0.02484 0.02484 -3.11675 D18 0.00000 -0.00000 0.00000 0.02092 0.02092 0.02092 D19 0.00000 0.00019 0.00000 0.03184 0.03184 0.03184 D20 -3.14159 0.00013 0.00000 0.02792 0.02792 -3.11367 D21 3.14159 -0.00007 0.00000 -0.00425 -0.00425 3.13734 D22 -0.00000 -0.00005 0.00000 -0.00319 -0.00319 -0.00319 D23 0.00000 -0.00002 0.00000 -0.00057 -0.00057 -0.00057 D24 3.14159 0.00000 0.00000 0.00050 0.00050 -3.14110 D25 -3.14159 0.00007 0.00000 0.00422 0.00422 -3.13737 D26 0.00000 0.00008 0.00000 0.00509 0.00509 0.00509 D27 -0.00000 0.00001 0.00000 0.00033 0.00033 0.00033 D28 3.14159 0.00003 0.00000 0.00120 0.00120 -3.14039 D29 0.00000 0.00001 0.00000 0.00061 0.00061 0.00061 D30 3.14159 0.00001 0.00000 0.00033 0.00033 -3.14127 D31 3.14159 -0.00001 0.00000 -0.00046 -0.00046 3.14113 D32 -0.00000 -0.00001 0.00000 -0.00075 -0.00075 -0.00075 D33 -0.00000 -0.00001 0.00000 -0.00040 -0.00040 -0.00040 D34 3.14159 -0.00001 0.00000 -0.00040 -0.00040 3.14120 D35 -3.14159 0.00000 0.00000 -0.00012 -0.00012 3.14148 D36 0.00000 -0.00000 0.00000 -0.00011 -0.00011 -0.00011 D37 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 D38 -3.14159 -0.00001 0.00000 -0.00016 -0.00016 3.14143 D39 3.14159 0.00000 0.00000 0.00017 0.00017 -3.14142 D40 -0.00000 -0.00000 0.00000 -0.00017 -0.00017 -0.00017 D41 0.00000 -0.00001 0.00000 -0.00015 -0.00015 -0.00015 D42 3.14159 -0.00002 0.00000 -0.00101 -0.00101 3.14059 D43 -3.14159 0.00000 0.00000 0.00019 0.00019 -3.14140 D44 0.00000 -0.00001 0.00000 -0.00067 -0.00067 -0.00067 D45 3.14159 0.00007 0.00000 0.00413 0.00413 -3.13747 D46 0.00000 0.00008 0.00000 0.00497 0.00497 0.00497 D47 -0.00000 0.00001 0.00000 0.00030 0.00030 0.00030 D48 3.14159 0.00003 0.00000 0.00114 0.00114 -3.14046 D49 3.14159 -0.00007 0.00000 -0.00413 -0.00413 3.13747 D50 -0.00000 -0.00005 0.00000 -0.00313 -0.00313 -0.00313 D51 0.00000 -0.00002 0.00000 -0.00050 -0.00050 -0.00050 D52 3.14159 0.00000 0.00000 0.00050 0.00050 -3.14109 D53 -0.00000 -0.00001 0.00000 -0.00016 -0.00016 -0.00016 D54 3.14159 0.00000 0.00000 0.00017 0.00017 -3.14142 D55 3.14159 -0.00002 0.00000 -0.00099 -0.00099 3.14060 D56 -0.00000 -0.00001 0.00000 -0.00066 -0.00066 -0.00066 D57 -0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D58 3.14159 0.00000 0.00000 0.00017 0.00017 -3.14142 D59 3.14159 -0.00001 0.00000 -0.00012 -0.00012 3.14147 D60 -0.00000 -0.00000 0.00000 -0.00016 -0.00016 -0.00016 D61 0.00000 -0.00001 0.00000 -0.00041 -0.00041 -0.00041 D62 3.14159 0.00000 0.00000 -0.00013 -0.00013 3.14146 D63 -3.14159 -0.00001 0.00000 -0.00037 -0.00037 3.14122 D64 -0.00000 -0.00000 0.00000 -0.00010 -0.00010 -0.00010 D65 -0.00000 0.00001 0.00000 0.00056 0.00056 0.00056 D66 3.14159 -0.00001 0.00000 -0.00044 -0.00044 3.14115 D67 -3.14159 0.00001 0.00000 0.00029 0.00029 -3.14130 D68 0.00000 -0.00001 0.00000 -0.00071 -0.00071 -0.00071 Item Value Threshold Converged? Maximum Force 0.002422 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.314427 0.001800 NO RMS Displacement 0.080145 0.001200 NO Predicted change in Energy=-6.077706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142139 -0.087121 0.002553 2 6 0 0.030337 0.012505 1.341503 3 6 0 1.290314 -0.011900 2.069009 4 6 0 2.536177 0.086667 1.548850 5 6 0 3.806316 0.041272 2.273748 6 6 0 5.004036 0.193177 1.548062 7 6 0 6.244939 0.164405 2.180495 8 6 0 6.322202 -0.018564 3.561614 9 6 0 5.144270 -0.171543 4.300107 10 6 0 3.905638 -0.142489 3.668416 11 1 0 3.006011 -0.264577 4.264214 12 1 0 5.193493 -0.314790 5.376477 13 1 0 7.287639 -0.042117 4.059524 14 1 0 7.151920 0.284740 1.593834 15 1 0 4.952165 0.336675 0.471092 16 1 0 2.639636 0.208105 0.470934 17 6 0 -1.404976 -0.041596 -0.734992 18 6 0 -2.662454 0.142021 -0.123625 19 6 0 -3.828825 0.171328 -0.880470 20 6 0 -3.778223 0.018772 -2.269882 21 6 0 -2.543514 -0.164074 -2.893573 22 6 0 -1.375364 -0.193139 -2.135127 23 1 0 -0.416743 -0.336523 -2.628720 24 1 0 -2.488936 -0.284099 -3.972407 25 1 0 -4.692140 0.042526 -2.857021 26 1 0 -4.785604 0.314442 -0.384880 27 1 0 -2.728616 0.263767 0.953412 28 1 0 0.739574 -0.209551 -0.625894 29 1 0 -0.851000 0.125163 1.970420 30 1 0 1.186204 -0.123481 3.146831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353684 0.000000 3 C 2.515516 1.455130 0.000000 4 C 3.097518 2.515497 1.353682 0.000000 5 C 4.556875 3.889463 2.524878 1.463144 0.000000 6 C 5.380547 4.981264 3.755685 2.470156 1.408627 7 C 6.752886 6.272819 4.959014 3.762969 2.443510 8 C 7.379656 6.672138 5.248601 4.289088 2.826988 9 C 6.813385 5.910966 4.456036 3.799767 2.437528 10 C 5.461329 4.522887 3.068400 2.533870 1.410224 11 H 5.301330 4.180149 2.797568 2.778006 2.167023 12 H 7.576269 6.560969 5.125026 4.676881 3.417304 13 H 8.465379 7.749778 6.319096 5.375543 3.913510 14 H 7.474875 7.131250 5.888312 4.620210 3.422664 15 H 5.133328 5.008701 4.010485 2.657266 2.156340 16 H 2.836338 2.757642 2.103073 1.089658 2.153860 17 C 1.463148 2.524853 3.889459 4.556871 6.018052 18 C 2.533854 3.068306 4.522800 5.461319 6.899459 19 C 3.799760 4.455953 5.910887 6.813370 8.262045 20 C 4.289089 5.248550 6.672105 7.379633 8.841398 21 C 3.762987 4.959008 6.272848 6.752871 8.189244 22 C 2.470174 3.755695 4.981310 5.380533 6.807565 23 H 2.657293 4.010532 5.008801 5.133315 6.481601 24 H 4.620234 5.888323 7.131306 7.474858 8.874149 25 H 5.375544 6.319042 7.749741 8.465354 9.927162 26 H 4.676871 5.124925 6.560857 7.576257 8.998000 27 H 2.777970 2.797422 4.179994 5.301317 6.670692 28 H 1.089657 2.103087 2.757696 2.836378 4.227972 29 H 2.102391 1.088570 2.147960 3.413527 4.667937 30 H 3.413547 2.147960 1.088572 2.102411 2.766659 6 7 8 9 10 6 C 0.000000 7 C 1.393069 0.000000 8 C 2.415944 1.395326 0.000000 9 C 2.779647 2.411864 1.398677 0.000000 10 C 2.411442 2.789341 2.422095 1.390714 0.000000 11 H 3.402812 3.875122 3.398720 2.140583 1.085915 12 H 3.866611 3.398450 2.157652 1.086975 2.146096 13 H 3.402595 2.158848 1.086526 2.160709 3.406020 14 H 2.150322 1.086861 2.156985 3.400407 3.876179 15 H 1.087725 2.150117 3.399194 3.867369 3.398190 16 H 2.598233 3.990328 4.813000 4.591284 3.456815 17 C 6.807561 8.189243 8.841416 8.262066 6.899478 18 C 7.846797 9.200605 9.712406 8.978456 7.589490 19 C 9.160659 10.528546 11.082036 10.366888 8.978461 20 C 9.577849 10.967719 11.663033 11.082051 9.712421 21 C 8.764774 10.153373 10.967750 10.528586 9.200638 22 C 7.376440 8.764785 9.577884 9.160695 7.846825 23 H 6.863740 8.231494 9.156129 8.885985 7.640324 24 H 9.319227 10.692985 11.596039 11.256686 9.964577 25 H 10.650975 12.042056 12.748267 12.166563 10.795246 26 H 9.979380 11.325923 11.792754 10.990345 9.600817 27 H 7.755804 9.057610 9.423361 8.565757 7.179807 28 H 4.803531 6.190696 6.981220 6.608198 5.335687 29 H 5.870643 7.099156 7.348971 6.438845 5.057710 30 H 4.151165 5.158244 5.153788 4.122941 2.769067 11 12 13 14 15 11 H 0.000000 12 H 2.454532 0.000000 13 H 4.292287 2.488808 0.000000 14 H 4.961981 4.301542 2.490961 0.000000 15 H 4.305438 4.954336 4.298229 2.470257 0.000000 16 H 3.840135 5.555173 5.877459 4.650536 2.316100 17 C 6.670726 8.998026 9.927182 8.874142 6.481586 18 C 7.179830 9.600818 10.795231 9.964536 7.640288 19 C 8.565790 10.990355 12.166547 11.256634 8.885935 20 C 9.423403 11.792784 12.748271 11.595994 9.156073 21 C 9.057663 11.325975 12.042093 10.692975 8.231459 22 C 7.755844 9.979423 10.651016 9.319233 6.863723 23 H 7.696295 9.775397 10.206703 8.689107 6.235960 24 H 9.901351 12.100507 12.655113 11.146870 8.689075 25 H 10.491321 12.870271 13.833324 12.655059 10.206638 26 H 9.091677 11.539997 12.870239 12.100441 9.775342 27 H 6.642779 9.091647 10.491276 9.901292 7.696255 28 H 5.390077 7.475087 8.053467 6.803653 4.387216 29 H 4.504433 6.952026 8.404152 8.013364 5.997452 30 H 2.140128 4.589802 6.169857 6.178043 4.642605 16 17 18 19 20 16 H 0.000000 17 C 4.227942 0.000000 18 C 5.335732 1.410226 0.000000 19 C 6.608225 2.437529 1.390717 0.000000 20 C 6.981178 2.826983 2.422096 1.398678 0.000000 21 C 6.190596 2.443510 2.789346 2.411868 1.395325 22 C 4.803413 1.408624 2.411447 2.779654 2.415947 23 H 4.387018 2.156338 3.398195 3.867376 3.399199 24 H 6.803513 3.422664 3.876185 3.400411 2.156985 25 H 8.053424 3.913506 3.406020 2.160707 1.086526 26 H 7.475153 3.417307 2.146100 1.086976 2.157653 27 H 5.390178 2.167020 1.085913 2.140590 3.398723 28 H 2.233317 2.153882 3.456830 4.591312 4.813037 29 H 3.799983 2.766578 2.768877 4.122760 5.153651 30 H 3.063142 4.667919 5.057524 6.438679 7.348915 21 22 23 24 25 21 C 0.000000 22 C 1.393076 0.000000 23 H 2.150126 1.087726 0.000000 24 H 1.086861 2.150328 2.470269 0.000000 25 H 2.158845 3.402597 4.298234 2.490959 0.000000 26 H 3.398453 3.866619 4.954344 4.301544 2.488806 27 H 3.875126 3.402812 4.305436 4.961985 4.292292 28 H 3.990376 2.598272 2.316139 4.650589 5.877498 29 H 5.158168 4.151120 4.642610 6.177987 6.169714 30 H 7.099220 5.870738 5.997651 8.013489 8.404090 26 27 28 29 30 26 H 0.000000 27 H 2.454545 0.000000 28 H 5.555200 3.840128 0.000000 29 H 4.589594 2.139851 3.063137 0.000000 30 H 6.951780 4.504095 3.800045 2.365579 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3470957 0.1525673 0.1435657 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1598380276 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000428 -0.002705 0.000741 Rot= 1.000000 0.000240 -0.000001 -0.000438 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111036291 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391975 0.001428404 0.000226813 2 6 -0.000152445 0.001062693 -0.000671730 3 6 0.000656248 -0.001065326 -0.000199205 4 6 -0.000393069 -0.001433680 -0.000230328 5 6 0.000064300 0.000375413 0.000143936 6 6 -0.000070444 -0.000036257 -0.000025051 7 6 0.000032461 -0.000104902 -0.000043899 8 6 -0.000006136 0.000036036 0.000020556 9 6 0.000001430 0.000067424 0.000043215 10 6 -0.000055237 -0.000013040 -0.000079192 11 1 -0.000057135 -0.000101093 -0.000016573 12 1 -0.000010651 -0.000020977 0.000010820 13 1 0.000002710 -0.000008349 0.000000333 14 1 0.000005041 -0.000002698 -0.000017534 15 1 0.000002480 0.000024891 -0.000013184 16 1 -0.000271786 0.001052664 0.000057575 17 6 -0.000156478 -0.000371076 0.000022384 18 6 0.000099599 0.000018185 0.000002001 19 6 -0.000035880 -0.000060053 0.000020500 20 6 -0.000016210 -0.000035948 0.000013433 21 6 0.000023163 0.000100687 -0.000049239 22 6 0.000055420 0.000028143 0.000048675 23 1 0.000009452 -0.000024123 -0.000007709 24 1 0.000012499 0.000003115 -0.000013105 25 1 -0.000001556 0.000008033 -0.000002004 26 1 -0.000003818 0.000020364 0.000014205 27 1 0.000038215 0.000096834 0.000040987 28 1 0.000085875 -0.001047270 0.000262888 29 1 -0.000171957 -0.001050279 0.000194785 30 1 -0.000078067 0.001052184 0.000245647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433680 RMS 0.000377914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969642 RMS 0.000219172 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 2 out of 31 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= -4.58D-04 DEPred=-6.08D-04 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 1.3565D+00 9.2631D-01 Trust test= 7.54D-01 RLast= 3.09D-01 DXMaxT set to 9.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.01177 0.01274 0.01293 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01817 0.01819 0.02139 0.03195 Eigenvalues --- 0.03293 0.14154 0.15892 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16085 0.16099 Eigenvalues --- 0.19309 0.21991 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22136 0.22525 0.23165 0.23461 Eigenvalues --- 0.25000 0.25775 0.28519 0.28553 0.32115 Eigenvalues --- 0.34806 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34835 0.34880 0.35466 0.38221 Eigenvalues --- 0.38308 0.38562 0.39400 0.41577 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41896 0.43111 Eigenvalues --- 0.49200 0.64754 0.666681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.11521544D-04 EMin= 2.35925778D-03 Quartic linear search produced a step of -0.14761. Iteration 1 RMS(Cart)= 0.02520273 RMS(Int)= 0.00017972 Iteration 2 RMS(Cart)= 0.00028260 RMS(Int)= 0.00004505 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004505 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000173 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55809 -0.00065 -0.00001 -0.00067 -0.00068 2.55741 R2 2.76495 -0.00007 -0.00011 0.00044 0.00032 2.76527 R3 2.05915 0.00004 0.00004 -0.00016 -0.00011 2.05904 R4 2.74980 -0.00020 0.00004 0.00010 0.00014 2.74994 R5 2.05710 0.00014 -0.00001 0.00022 0.00021 2.05731 R6 2.55809 -0.00065 -0.00001 -0.00067 -0.00068 2.55741 R7 2.05710 0.00014 -0.00001 0.00022 0.00021 2.05731 R8 2.76494 -0.00007 -0.00011 0.00043 0.00032 2.76526 R9 2.05915 0.00003 0.00004 -0.00016 -0.00011 2.05904 R10 2.66192 -0.00004 0.00007 -0.00033 -0.00026 2.66166 R11 2.66494 -0.00009 0.00008 -0.00031 -0.00023 2.66471 R12 2.63252 0.00002 -0.00000 0.00001 0.00001 2.63253 R13 2.05550 0.00002 0.00006 -0.00009 -0.00003 2.05548 R14 2.63678 0.00007 0.00010 -0.00011 -0.00002 2.63676 R15 2.05387 0.00001 0.00005 -0.00006 -0.00001 2.05386 R16 2.64312 0.00005 0.00008 -0.00011 -0.00003 2.64309 R17 2.05324 0.00000 0.00000 -0.00001 -0.00001 2.05323 R18 2.62807 0.00001 -0.00001 -0.00004 -0.00005 2.62802 R19 2.05409 0.00001 0.00006 -0.00008 -0.00002 2.05407 R20 2.05208 0.00005 0.00006 -0.00006 -0.00001 2.05207 R21 2.66494 -0.00009 0.00008 -0.00031 -0.00023 2.66471 R22 2.66191 -0.00004 0.00007 -0.00033 -0.00026 2.66165 R23 2.62807 0.00001 -0.00001 -0.00004 -0.00005 2.62803 R24 2.05208 0.00005 0.00006 -0.00007 -0.00001 2.05207 R25 2.64312 0.00005 0.00008 -0.00011 -0.00003 2.64309 R26 2.05409 0.00001 0.00006 -0.00008 -0.00002 2.05407 R27 2.63678 0.00007 0.00009 -0.00012 -0.00002 2.63676 R28 2.05324 0.00000 0.00000 -0.00001 -0.00001 2.05323 R29 2.63253 0.00002 -0.00000 0.00001 0.00001 2.63254 R30 2.05387 0.00001 0.00005 -0.00006 -0.00001 2.05386 R31 2.05550 0.00001 0.00006 -0.00009 -0.00003 2.05547 A1 2.22216 -0.00004 -0.00010 0.00001 -0.00018 2.22199 A2 2.06648 -0.00023 0.00013 -0.00128 -0.00123 2.06524 A3 1.99452 0.00027 -0.00002 0.00141 0.00130 1.99582 A4 2.21882 -0.00080 0.00005 -0.00329 -0.00303 2.21578 A5 2.06680 0.00043 -0.00077 0.00231 0.00175 2.06855 A6 1.99757 0.00037 0.00007 0.00098 0.00125 1.99882 A7 2.21879 -0.00080 0.00005 -0.00328 -0.00302 2.21577 A8 1.99756 0.00037 0.00007 0.00099 0.00127 1.99883 A9 2.06683 0.00042 -0.00077 0.00228 0.00172 2.06855 A10 2.22221 -0.00006 -0.00010 -0.00005 -0.00024 2.22197 A11 2.06646 -0.00022 0.00013 -0.00125 -0.00121 2.06525 A12 1.99450 0.00028 -0.00002 0.00145 0.00134 1.99583 A13 2.07092 0.00006 0.00000 0.00005 0.00005 2.07097 A14 2.15935 -0.00017 -0.00006 -0.00027 -0.00033 2.15902 A15 2.05291 0.00010 0.00006 0.00023 0.00029 2.05320 A16 2.11916 -0.00005 -0.00004 -0.00012 -0.00015 2.11900 A17 2.07574 0.00003 0.00004 0.00003 0.00007 2.07581 A18 2.08829 0.00002 -0.00000 0.00009 0.00009 2.08838 A19 2.09601 -0.00002 -0.00002 -0.00003 -0.00004 2.09596 A20 2.08979 -0.00000 -0.00002 0.00003 0.00001 2.08980 A21 2.09739 0.00002 0.00004 -0.00000 0.00004 2.09742 A22 2.08326 0.00002 0.00004 0.00004 0.00008 2.08334 A23 2.10092 -0.00001 -0.00002 -0.00003 -0.00005 2.10087 A24 2.09901 -0.00001 -0.00003 -0.00001 -0.00004 2.09897 A25 2.10362 -0.00003 -0.00003 -0.00005 -0.00007 2.10355 A26 2.09338 0.00003 0.00004 0.00001 0.00005 2.09343 A27 2.08619 0.00000 -0.00002 0.00004 0.00002 2.08621 A28 2.11141 -0.00002 -0.00002 -0.00008 -0.00010 2.11131 A29 2.09314 -0.00003 0.00002 -0.00003 -0.00001 2.09313 A30 2.07864 0.00005 0.00000 0.00011 0.00011 2.07875 A31 2.15932 -0.00015 -0.00006 -0.00022 -0.00028 2.15904 A32 2.07094 0.00005 0.00000 0.00001 0.00001 2.07095 A33 2.05292 0.00010 0.00006 0.00022 0.00027 2.05320 A34 2.11140 -0.00002 -0.00002 -0.00008 -0.00010 2.11130 A35 2.09313 -0.00002 0.00002 -0.00000 0.00001 2.09315 A36 2.07865 0.00004 0.00000 0.00008 0.00008 2.07873 A37 2.10362 -0.00003 -0.00003 -0.00004 -0.00007 2.10355 A38 2.08619 0.00000 -0.00002 0.00004 0.00002 2.08621 A39 2.09338 0.00003 0.00004 0.00000 0.00004 2.09342 A40 2.08327 0.00002 0.00004 0.00004 0.00008 2.08334 A41 2.09900 -0.00001 -0.00002 -0.00001 -0.00004 2.09897 A42 2.10091 -0.00001 -0.00001 -0.00003 -0.00004 2.10087 A43 2.09600 -0.00002 -0.00001 -0.00003 -0.00005 2.09596 A44 2.09739 0.00002 0.00004 -0.00000 0.00004 2.09743 A45 2.08979 -0.00000 -0.00002 0.00004 0.00001 2.08980 A46 2.11915 -0.00004 -0.00004 -0.00010 -0.00014 2.11901 A47 2.07574 0.00003 0.00004 0.00001 0.00005 2.07579 A48 2.08829 0.00002 -0.00001 0.00009 0.00009 2.08838 D1 -3.12300 -0.00011 -0.01059 0.00487 -0.00573 -3.12873 D2 0.01750 0.00039 0.00526 -0.00044 0.00485 0.02235 D3 0.01125 0.00046 -0.00950 0.02974 0.02021 0.03146 D4 -3.13144 0.00097 0.00635 0.02444 0.03079 -3.10065 D5 0.01968 0.00034 -0.00290 0.03152 0.02863 0.04830 D6 -3.11805 0.00027 -0.00348 0.02764 0.02417 -3.09388 D7 -3.11483 -0.00021 -0.00395 0.00753 0.00357 -3.11126 D8 0.03063 -0.00029 -0.00452 0.00364 -0.00089 0.02975 D9 0.20944 0.00043 -0.00000 0.00000 -0.00000 0.20944 D10 -2.93119 -0.00006 -0.01534 0.00499 -0.01034 -2.94154 D11 -2.93109 -0.00005 -0.01536 0.00513 -0.01022 -2.94131 D12 0.21146 -0.00055 -0.03070 0.01011 -0.02056 0.19090 D13 -3.12310 -0.00012 -0.01057 0.00464 -0.00595 -3.12905 D14 0.01123 0.00046 -0.00950 0.02973 0.02021 0.03144 D15 0.01750 0.00039 0.00526 -0.00053 0.00476 0.02226 D16 -3.13135 0.00097 0.00633 0.02457 0.03091 -3.10044 D17 -3.11675 0.00027 -0.00367 0.02707 0.02341 -3.09334 D18 0.02092 0.00034 -0.00309 0.03091 0.02783 0.04874 D19 0.03184 -0.00029 -0.00470 0.00286 -0.00185 0.03000 D20 -3.11367 -0.00022 -0.00412 0.00670 0.00257 -3.11110 D21 3.13734 0.00006 0.00063 0.00235 0.00298 3.14032 D22 -0.00319 0.00005 0.00047 0.00220 0.00267 -0.00052 D23 -0.00057 -0.00001 0.00008 -0.00125 -0.00117 -0.00173 D24 -3.14110 -0.00002 -0.00007 -0.00140 -0.00148 3.14061 D25 -3.13737 -0.00003 -0.00062 -0.00103 -0.00166 -3.13903 D26 0.00509 0.00000 -0.00075 0.00069 -0.00006 0.00503 D27 0.00033 0.00004 -0.00005 0.00277 0.00272 0.00305 D28 -3.14039 0.00008 -0.00018 0.00450 0.00432 -3.13607 D29 0.00061 -0.00003 -0.00009 -0.00098 -0.00107 -0.00046 D30 -3.14127 -0.00001 -0.00005 -0.00016 -0.00021 -3.14147 D31 3.14113 -0.00002 0.00007 -0.00082 -0.00075 3.14038 D32 -0.00075 0.00000 0.00011 -0.00000 0.00011 -0.00064 D33 -0.00040 0.00004 0.00006 0.00172 0.00178 0.00138 D34 3.14120 0.00001 0.00006 0.00021 0.00027 3.14147 D35 3.14148 0.00002 0.00002 0.00090 0.00092 -3.14079 D36 -0.00011 -0.00001 0.00002 -0.00061 -0.00059 -0.00070 D37 0.00017 -0.00000 -0.00003 -0.00021 -0.00024 -0.00007 D38 3.14143 -0.00004 0.00002 -0.00236 -0.00233 3.13910 D39 -3.14142 0.00003 -0.00002 0.00129 0.00127 -3.14015 D40 -0.00017 -0.00002 0.00002 -0.00085 -0.00082 -0.00099 D41 -0.00015 -0.00004 0.00002 -0.00208 -0.00206 -0.00220 D42 3.14059 -0.00007 0.00015 -0.00379 -0.00364 3.13694 D43 -3.14140 0.00000 -0.00003 0.00006 0.00003 -3.14138 D44 -0.00067 -0.00003 0.00010 -0.00166 -0.00156 -0.00223 D45 -3.13747 -0.00003 -0.00061 -0.00119 -0.00179 -3.13926 D46 0.00497 0.00000 -0.00073 0.00049 -0.00024 0.00472 D47 0.00030 0.00004 -0.00004 0.00266 0.00262 0.00291 D48 -3.14046 0.00007 -0.00017 0.00434 0.00417 -3.13629 D49 3.13747 0.00006 0.00061 0.00246 0.00307 3.14053 D50 -0.00313 0.00005 0.00046 0.00222 0.00268 -0.00045 D51 -0.00050 -0.00001 0.00007 -0.00119 -0.00112 -0.00161 D52 -3.14109 -0.00002 -0.00007 -0.00143 -0.00150 3.14059 D53 -0.00016 -0.00004 0.00002 -0.00200 -0.00198 -0.00214 D54 -3.14142 0.00000 -0.00003 0.00004 0.00001 -3.14141 D55 3.14060 -0.00007 0.00015 -0.00366 -0.00352 3.13708 D56 -0.00066 -0.00003 0.00010 -0.00162 -0.00152 -0.00218 D57 0.00021 -0.00000 -0.00003 -0.00022 -0.00025 -0.00004 D58 -3.14142 0.00002 -0.00003 0.00126 0.00123 -3.14018 D59 3.14147 -0.00004 0.00002 -0.00226 -0.00225 3.13922 D60 -0.00016 -0.00001 0.00002 -0.00079 -0.00076 -0.00093 D61 -0.00041 0.00003 0.00006 0.00168 0.00174 0.00133 D62 3.14146 0.00002 0.00002 0.00093 0.00095 -3.14078 D63 3.14122 0.00001 0.00005 0.00020 0.00026 3.14148 D64 -0.00010 -0.00001 0.00001 -0.00055 -0.00053 -0.00063 D65 0.00056 -0.00003 -0.00008 -0.00096 -0.00105 -0.00049 D66 3.14115 -0.00002 0.00007 -0.00072 -0.00066 3.14049 D67 -3.14130 -0.00001 -0.00004 -0.00022 -0.00026 -3.14156 D68 -0.00071 0.00000 0.00011 0.00002 0.00013 -0.00059 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.099422 0.001800 NO RMS Displacement 0.025235 0.001200 NO Predicted change in Energy=-7.043608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141708 -0.083335 0.008208 2 6 0 0.026936 0.013967 1.347454 3 6 0 1.286950 -0.014438 2.074900 4 6 0 2.531079 0.082541 1.551240 5 6 0 3.803101 0.040416 2.273373 6 6 0 4.997556 0.218491 1.548524 7 6 0 6.239909 0.190617 2.178159 8 6 0 6.321584 -0.016433 3.555608 9 6 0 5.146813 -0.196494 4.292998 10 6 0 3.906883 -0.170154 3.663796 11 1 0 3.009865 -0.316899 4.257956 12 1 0 5.199639 -0.360803 5.366174 13 1 0 7.288152 -0.039142 4.051352 14 1 0 7.144478 0.331275 1.592304 15 1 0 4.942054 0.381542 0.474537 16 1 0 2.629645 0.224665 0.475457 17 6 0 -1.403097 -0.040841 -0.732330 18 6 0 -2.659095 0.169988 -0.127012 19 6 0 -3.823910 0.196943 -0.886290 20 6 0 -3.772687 0.017182 -2.272406 21 6 0 -2.538994 -0.190228 -2.890369 22 6 0 -1.372589 -0.218698 -2.129209 23 1 0 -0.414760 -0.381922 -2.618121 24 1 0 -2.483900 -0.330648 -3.966706 25 1 0 -4.685259 0.040344 -2.861649 26 1 0 -4.779698 0.361413 -0.395462 27 1 0 -2.725187 0.316379 0.946952 28 1 0 0.740609 -0.225779 -0.615049 29 1 0 -0.855687 0.117427 1.976340 30 1 0 1.183658 -0.117377 3.153772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353325 0.000000 3 C 2.513370 1.455204 0.000000 4 C 3.090672 2.513357 1.353323 0.000000 5 C 4.550583 3.888116 2.524563 1.463315 0.000000 6 C 5.373613 4.978888 3.754987 2.470222 1.408488 7 C 6.746020 6.270751 4.958278 3.762995 2.443289 8 C 7.373105 6.670792 5.247861 4.288964 2.826680 9 C 6.807399 5.910471 4.455519 3.799626 2.437329 10 C 5.455452 4.522536 3.068043 2.533690 1.410102 11 H 5.295973 4.180713 2.797437 2.777607 2.166903 12 H 7.570653 6.561053 5.124607 4.676696 3.417121 13 H 8.458829 7.748493 6.318338 5.375417 3.913198 14 H 7.467916 7.128818 5.887534 4.620282 3.422463 15 H 5.126228 5.005545 4.009707 2.657346 2.156245 16 H 2.827293 2.752973 2.101955 1.089597 2.154866 17 C 1.463320 2.524579 3.888135 4.550567 6.012101 18 C 2.533712 3.068087 4.522577 5.455464 6.894825 19 C 3.799643 4.455570 5.910517 6.807388 8.257074 20 C 4.288975 5.247907 6.670832 7.373060 8.834999 21 C 3.762998 4.958310 6.270777 6.745957 8.181662 22 C 2.470211 3.754995 4.978896 5.373553 6.799826 23 H 2.657314 4.009689 5.005528 5.126135 6.472668 24 H 4.620278 5.887559 7.128836 7.467829 8.865814 25 H 5.375428 6.318388 7.748535 8.458777 9.920721 26 H 4.676719 5.124667 6.561111 7.570660 8.993896 27 H 2.777656 2.797505 4.180783 5.296053 6.667390 28 H 1.089598 2.101957 2.752995 2.827305 4.218139 29 H 2.103239 1.088681 2.148952 3.413519 4.668882 30 H 3.413551 2.148963 1.088683 2.103241 2.767938 6 7 8 9 10 6 C 0.000000 7 C 1.393075 0.000000 8 C 2.415911 1.395316 0.000000 9 C 2.779680 2.411899 1.398661 0.000000 10 C 2.411428 2.789316 2.422007 1.390689 0.000000 11 H 3.402731 3.875089 3.398684 2.140624 1.085910 12 H 3.866635 3.398479 2.157660 1.086966 2.146079 13 H 3.402550 2.158808 1.086522 2.160667 3.405928 14 H 2.150328 1.086856 2.156993 3.400434 3.876149 15 H 1.087711 2.150166 3.399190 3.867389 3.398135 16 H 2.599715 3.991787 4.814133 4.592072 3.457271 17 C 6.799847 8.181691 8.835028 8.257086 6.894820 18 C 7.837990 9.192743 9.708195 8.977918 7.589334 19 C 9.151341 10.520045 11.077321 10.365987 8.977929 20 C 9.568553 10.958545 11.655951 11.077349 9.708212 21 C 8.756164 10.144169 10.958589 10.520096 9.192758 22 C 7.368556 8.756203 9.568614 9.151385 7.837990 23 H 6.856719 8.222940 9.144772 8.872939 7.627839 24 H 9.310827 10.683442 11.585357 11.245821 9.954518 25 H 10.641347 12.032520 12.741075 12.162019 10.791230 26 H 9.969665 11.317440 11.789495 10.992204 9.602960 27 H 7.746756 9.050118 9.421248 8.568981 7.183475 28 H 4.795834 6.182047 6.970330 6.595788 5.323242 29 H 5.869727 7.098843 7.350185 6.441696 5.060858 30 H 4.151559 5.158717 5.154604 4.124402 2.771076 11 12 13 14 15 11 H 0.000000 12 H 2.454625 0.000000 13 H 4.292269 2.488796 0.000000 14 H 4.961941 4.301565 2.490937 0.000000 15 H 4.305280 4.954346 4.298227 2.470345 0.000000 16 H 3.839942 5.555785 5.878631 4.652143 2.317725 17 C 6.667339 8.993901 9.920758 8.865858 6.472703 18 C 7.183462 9.602945 10.791209 9.954502 7.627849 19 C 8.569001 10.992217 12.161988 11.245755 8.872883 20 C 9.421266 11.789547 12.741085 11.585298 9.144680 21 C 9.050107 11.317510 12.032585 10.683443 8.222870 22 C 7.746704 9.969711 10.641429 9.310885 6.856712 23 H 7.681974 9.760681 10.194814 8.682075 6.232405 24 H 9.890739 12.088852 12.643861 11.137612 8.681972 25 H 10.489582 12.867369 13.826007 12.643774 10.194690 26 H 9.098995 11.545788 12.867308 12.088760 9.760623 27 H 6.652414 9.098954 10.489549 9.890753 7.682057 28 H 5.376245 7.461649 8.042416 6.796489 4.382713 29 H 4.509645 6.956051 8.405492 8.012231 5.994912 30 H 2.143377 4.591523 6.170625 6.178256 4.642495 16 17 18 19 20 16 H 0.000000 17 C 4.218086 0.000000 18 C 5.323226 1.410103 0.000000 19 C 6.595718 2.437330 1.390691 0.000000 20 C 6.970198 2.826686 2.422014 1.398662 0.000000 21 C 6.181889 2.443299 2.789323 2.411896 1.395313 22 C 4.795700 1.408486 2.411424 2.779672 2.415909 23 H 4.382531 2.156236 3.398127 3.867379 3.399187 24 H 6.796288 3.422472 3.876155 3.400433 2.156992 25 H 8.042267 3.913205 3.405933 2.160668 1.086522 26 H 7.461606 3.417122 2.146082 1.086966 2.157658 27 H 5.376331 2.166914 1.085909 2.140615 3.398682 28 H 2.227232 2.154863 3.457282 4.592069 4.814115 29 H 3.796273 2.767960 2.771126 4.124479 5.154686 30 H 3.062881 4.668935 5.060917 6.441788 7.350297 21 22 23 24 25 21 C 0.000000 22 C 1.393081 0.000000 23 H 2.150170 1.087710 0.000000 24 H 1.086856 2.150335 2.470354 0.000000 25 H 2.158806 3.402551 4.298229 2.490938 0.000000 26 H 3.398474 3.866626 4.954336 4.301561 2.488791 27 H 3.875094 3.402733 4.305280 4.961945 4.292262 28 H 3.991759 2.599680 2.317662 4.652103 5.878611 29 H 5.158782 4.151590 4.642504 6.178321 6.170713 30 H 7.098949 5.869800 5.994971 8.012345 8.405614 26 27 28 29 30 26 H 0.000000 27 H 2.454612 0.000000 28 H 5.555790 3.839990 0.000000 29 H 4.591606 2.143421 3.062883 0.000000 30 H 6.956142 4.509686 3.796321 2.366517 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3424381 0.1527391 0.1437941 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3614997216 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000001 0.000090 -0.000002 Rot= 1.000000 -0.000008 -0.000000 0.000018 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111121347 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169770 -0.000400015 0.000040290 2 6 0.000054933 0.000686006 -0.000100216 3 6 0.000057225 -0.000682515 -0.000096244 4 6 0.000049683 0.000406123 0.000164448 5 6 -0.000118008 -0.000149776 -0.000125003 6 6 0.000027865 -0.000051755 -0.000043343 7 6 0.000019123 0.000069693 -0.000040123 8 6 0.000023677 -0.000017892 0.000028922 9 6 0.000017852 0.000026361 0.000049922 10 6 -0.000065640 0.000017717 -0.000010172 11 1 -0.000071229 -0.000108763 -0.000026683 12 1 -0.000006723 0.000006895 0.000020642 13 1 0.000007440 -0.000011363 0.000001870 14 1 0.000011318 0.000000523 -0.000014854 15 1 0.000005192 -0.000002412 -0.000023516 16 1 -0.000078203 0.000094543 -0.000020219 17 6 0.000167231 0.000146081 0.000046209 18 6 0.000046392 -0.000018734 0.000047801 19 6 -0.000052219 -0.000029793 0.000008007 20 6 -0.000039558 0.000016778 -0.000006044 21 6 0.000027635 -0.000070343 -0.000036344 22 6 0.000022947 0.000055652 -0.000047588 23 1 0.000017433 0.000001409 -0.000016295 24 1 0.000007427 -0.000002454 -0.000016795 25 1 -0.000005058 0.000012448 -0.000005379 26 1 -0.000014022 -0.000004923 0.000016319 27 1 0.000057569 0.000113743 0.000049466 28 1 0.000056927 -0.000099406 0.000056573 29 1 -0.000070626 -0.000310827 0.000026382 30 1 0.000013185 0.000307000 0.000071965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686006 RMS 0.000140198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310166 RMS 0.000086426 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 2 out of 31 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= -8.51D-05 DEPred=-7.04D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 1.5579D+00 2.4031D-01 Trust test= 1.21D+00 RLast= 8.01D-02 DXMaxT set to 9.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00196 0.00237 0.01215 0.01274 0.01295 Eigenvalues --- 0.01677 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01818 0.01818 0.02454 0.02599 Eigenvalues --- 0.03293 0.14140 0.15892 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16087 0.16093 Eigenvalues --- 0.19187 0.21992 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22093 0.22515 0.23190 0.23461 Eigenvalues --- 0.25000 0.25737 0.28519 0.28589 0.32058 Eigenvalues --- 0.34809 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34820 0.34836 0.34878 0.35438 0.38221 Eigenvalues --- 0.38308 0.38561 0.39345 0.41574 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41885 0.43074 Eigenvalues --- 0.49231 0.64754 0.663151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.65471086D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01461 -1.01461 Iteration 1 RMS(Cart)= 0.05402115 RMS(Int)= 0.00080900 Iteration 2 RMS(Cart)= 0.00137537 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001893 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55741 -0.00013 -0.00069 0.00048 -0.00021 2.55720 R2 2.76527 -0.00022 0.00033 -0.00103 -0.00070 2.76458 R3 2.05904 0.00003 -0.00011 0.00006 -0.00005 2.05899 R4 2.74994 -0.00012 0.00014 -0.00032 -0.00018 2.74976 R5 2.05731 0.00004 0.00021 -0.00007 0.00014 2.05745 R6 2.55741 -0.00013 -0.00069 0.00048 -0.00021 2.55720 R7 2.05731 0.00004 0.00021 -0.00008 0.00013 2.05745 R8 2.76526 -0.00021 0.00033 -0.00101 -0.00068 2.76459 R9 2.05904 0.00003 -0.00012 0.00006 -0.00006 2.05898 R10 2.66166 0.00006 -0.00027 0.00030 0.00004 2.66169 R11 2.66471 -0.00002 -0.00023 0.00015 -0.00009 2.66462 R12 2.63253 0.00003 0.00001 0.00004 0.00005 2.63258 R13 2.05548 0.00002 -0.00003 0.00007 0.00004 2.05552 R14 2.63676 0.00009 -0.00002 0.00021 0.00019 2.63696 R15 2.05386 0.00002 -0.00001 0.00005 0.00004 2.05390 R16 2.64309 0.00007 -0.00003 0.00015 0.00012 2.64321 R17 2.05323 0.00001 -0.00001 0.00002 0.00001 2.05324 R18 2.62802 0.00005 -0.00005 0.00012 0.00007 2.62809 R19 2.05407 0.00002 -0.00002 0.00006 0.00004 2.05411 R20 2.05207 0.00006 -0.00001 0.00015 0.00014 2.05221 R21 2.66471 -0.00002 -0.00024 0.00014 -0.00010 2.66461 R22 2.66165 0.00006 -0.00026 0.00031 0.00004 2.66170 R23 2.62803 0.00005 -0.00005 0.00012 0.00007 2.62810 R24 2.05207 0.00006 -0.00001 0.00016 0.00015 2.05222 R25 2.64309 0.00007 -0.00003 0.00015 0.00012 2.64321 R26 2.05407 0.00002 -0.00002 0.00006 0.00004 2.05411 R27 2.63676 0.00009 -0.00002 0.00022 0.00019 2.63695 R28 2.05323 0.00001 -0.00001 0.00002 0.00001 2.05324 R29 2.63254 0.00003 0.00001 0.00003 0.00004 2.63259 R30 2.05386 0.00002 -0.00001 0.00005 0.00004 2.05389 R31 2.05547 0.00002 -0.00003 0.00007 0.00004 2.05552 A1 2.22199 -0.00005 -0.00018 0.00002 -0.00025 2.22174 A2 2.06524 -0.00006 -0.00125 0.00035 -0.00099 2.06425 A3 1.99582 0.00011 0.00132 -0.00006 0.00116 1.99699 A4 2.21578 -0.00024 -0.00308 0.00091 -0.00218 2.21360 A5 2.06855 0.00009 0.00177 -0.00085 0.00090 2.06945 A6 1.99882 0.00015 0.00127 0.00000 0.00125 2.00007 A7 2.21577 -0.00024 -0.00306 0.00091 -0.00217 2.21360 A8 1.99883 0.00015 0.00129 -0.00001 0.00126 2.00009 A9 2.06855 0.00009 0.00174 -0.00084 0.00089 2.06944 A10 2.22197 -0.00005 -0.00025 0.00005 -0.00028 2.22169 A11 2.06525 -0.00006 -0.00123 0.00034 -0.00098 2.06426 A12 1.99583 0.00011 0.00136 -0.00007 0.00119 1.99703 A13 2.07097 0.00013 0.00005 0.00053 0.00058 2.07155 A14 2.15902 -0.00019 -0.00034 -0.00055 -0.00089 2.15813 A15 2.05320 0.00006 0.00029 0.00002 0.00030 2.05351 A16 2.11900 -0.00004 -0.00016 -0.00005 -0.00021 2.11880 A17 2.07581 0.00002 0.00007 0.00004 0.00010 2.07591 A18 2.08838 0.00001 0.00009 0.00001 0.00010 2.08848 A19 2.09596 -0.00001 -0.00004 0.00001 -0.00003 2.09593 A20 2.08980 -0.00000 0.00001 -0.00004 -0.00003 2.08977 A21 2.09742 0.00001 0.00004 0.00002 0.00006 2.09748 A22 2.08334 0.00002 0.00008 0.00004 0.00013 2.08347 A23 2.10087 -0.00001 -0.00005 -0.00001 -0.00006 2.10082 A24 2.09897 -0.00001 -0.00004 -0.00003 -0.00007 2.09890 A25 2.10355 -0.00002 -0.00008 -0.00004 -0.00012 2.10343 A26 2.09343 0.00002 0.00005 0.00004 0.00009 2.09352 A27 2.08621 0.00000 0.00002 0.00000 0.00002 2.08623 A28 2.11131 -0.00001 -0.00010 0.00002 -0.00008 2.11122 A29 2.09313 -0.00005 -0.00001 -0.00032 -0.00033 2.09279 A30 2.07875 0.00006 0.00011 0.00030 0.00041 2.07916 A31 2.15904 -0.00019 -0.00028 -0.00057 -0.00085 2.15819 A32 2.07095 0.00012 0.00001 0.00055 0.00056 2.07150 A33 2.05320 0.00006 0.00028 0.00002 0.00030 2.05349 A34 2.11130 -0.00001 -0.00010 0.00002 -0.00008 2.11122 A35 2.09315 -0.00004 0.00001 -0.00033 -0.00031 2.09283 A36 2.07873 0.00006 0.00009 0.00030 0.00039 2.07912 A37 2.10355 -0.00002 -0.00007 -0.00004 -0.00011 2.10344 A38 2.08621 0.00000 0.00002 -0.00001 0.00001 2.08622 A39 2.09342 0.00002 0.00005 0.00005 0.00009 2.09351 A40 2.08334 0.00002 0.00008 0.00004 0.00012 2.08346 A41 2.09897 -0.00001 -0.00004 -0.00003 -0.00007 2.09890 A42 2.10087 -0.00001 -0.00004 -0.00001 -0.00005 2.10082 A43 2.09596 -0.00001 -0.00005 0.00002 -0.00003 2.09593 A44 2.09743 0.00001 0.00004 0.00003 0.00006 2.09749 A45 2.08980 -0.00000 0.00001 -0.00004 -0.00003 2.08977 A46 2.11901 -0.00004 -0.00014 -0.00005 -0.00020 2.11882 A47 2.07579 0.00002 0.00006 0.00005 0.00010 2.07590 A48 2.08838 0.00001 0.00009 0.00001 0.00009 2.08847 D1 -3.12873 0.00010 -0.00582 0.01390 0.00810 -3.12063 D2 0.02235 0.00031 0.00492 0.00644 0.01137 0.03371 D3 0.03146 0.00007 0.02051 -0.00768 0.01282 0.04428 D4 -3.10065 0.00027 0.03124 -0.01515 0.01609 -3.08456 D5 0.04830 0.00005 0.02904 0.01616 0.04522 0.09352 D6 -3.09388 0.00005 0.02452 0.01949 0.04403 -3.04985 D7 -3.11126 0.00008 0.00362 0.03702 0.04063 -3.07063 D8 0.02975 0.00008 -0.00090 0.04035 0.03944 0.06919 D9 0.20944 0.00031 -0.00000 0.00000 -0.00000 0.20944 D10 -2.94154 0.00011 -0.01049 0.00749 -0.00300 -2.94454 D11 -2.94131 0.00011 -0.01037 0.00721 -0.00316 -2.94447 D12 0.19090 -0.00009 -0.02086 0.01470 -0.00616 0.18474 D13 -3.12905 0.00010 -0.00603 0.01421 0.00818 -3.12087 D14 0.03144 0.00006 0.02050 -0.00776 0.01273 0.04417 D15 0.02226 0.00031 0.00483 0.00645 0.01129 0.03355 D16 -3.10044 0.00027 0.03136 -0.01552 0.01584 -3.08460 D17 -3.09334 0.00005 0.02375 0.01945 0.04321 -3.05013 D18 0.04874 0.00005 0.02824 0.01608 0.04433 0.09307 D19 0.03000 0.00008 -0.00187 0.04067 0.03879 0.06879 D20 -3.11110 0.00008 0.00261 0.03731 0.03991 -3.07120 D21 3.14032 -0.00004 0.00302 -0.00505 -0.00203 3.13829 D22 -0.00052 -0.00001 0.00271 -0.00294 -0.00023 -0.00075 D23 -0.00173 -0.00004 -0.00118 -0.00189 -0.00308 -0.00481 D24 3.14061 -0.00001 -0.00150 0.00021 -0.00129 3.13933 D25 -3.13903 0.00003 -0.00168 0.00361 0.00193 -3.13709 D26 0.00503 0.00006 -0.00006 0.00478 0.00472 0.00976 D27 0.00305 0.00003 0.00276 0.00028 0.00304 0.00609 D28 -3.13607 0.00006 0.00438 0.00145 0.00583 -3.13024 D29 -0.00046 0.00002 -0.00108 0.00258 0.00150 0.00104 D30 -3.14147 0.00001 -0.00021 0.00113 0.00092 -3.14055 D31 3.14038 -0.00000 -0.00076 0.00045 -0.00031 3.14007 D32 -0.00064 -0.00001 0.00011 -0.00099 -0.00088 -0.00152 D33 0.00138 -0.00000 0.00181 -0.00159 0.00022 0.00160 D34 3.14147 -0.00001 0.00027 -0.00121 -0.00094 3.14053 D35 -3.14079 0.00001 0.00093 -0.00014 0.00079 -3.13999 D36 -0.00070 -0.00000 -0.00060 0.00024 -0.00036 -0.00107 D37 -0.00007 -0.00000 -0.00024 0.00000 -0.00024 -0.00031 D38 3.13910 -0.00001 -0.00237 0.00075 -0.00161 3.13748 D39 -3.14015 0.00001 0.00129 -0.00037 0.00091 -3.13924 D40 -0.00099 -0.00000 -0.00084 0.00038 -0.00046 -0.00145 D41 -0.00220 -0.00001 -0.00209 0.00065 -0.00144 -0.00364 D42 3.13694 -0.00004 -0.00370 -0.00051 -0.00421 3.13273 D43 -3.14138 -0.00000 0.00003 -0.00010 -0.00007 -3.14145 D44 -0.00223 -0.00003 -0.00158 -0.00126 -0.00284 -0.00507 D45 -3.13926 0.00003 -0.00182 0.00378 0.00196 -3.13730 D46 0.00472 0.00006 -0.00025 0.00505 0.00480 0.00952 D47 0.00291 0.00003 0.00266 0.00048 0.00314 0.00605 D48 -3.13629 0.00006 0.00423 0.00175 0.00598 -3.13031 D49 3.14053 -0.00004 0.00311 -0.00518 -0.00207 3.13846 D50 -0.00045 -0.00001 0.00272 -0.00294 -0.00022 -0.00067 D51 -0.00161 -0.00004 -0.00113 -0.00206 -0.00319 -0.00480 D52 3.14059 -0.00001 -0.00153 0.00019 -0.00134 3.13925 D53 -0.00214 -0.00001 -0.00201 0.00053 -0.00147 -0.00361 D54 -3.14141 -0.00000 0.00001 -0.00006 -0.00004 -3.14145 D55 3.13708 -0.00004 -0.00357 -0.00073 -0.00429 3.13279 D56 -0.00218 -0.00003 -0.00155 -0.00132 -0.00286 -0.00505 D57 -0.00004 -0.00000 -0.00025 -0.00001 -0.00026 -0.00030 D58 -3.14018 0.00001 0.00125 -0.00029 0.00096 -3.13922 D59 3.13922 -0.00001 -0.00228 0.00058 -0.00170 3.13752 D60 -0.00093 -0.00000 -0.00078 0.00030 -0.00047 -0.00140 D61 0.00133 -0.00000 0.00177 -0.00154 0.00022 0.00156 D62 -3.14078 0.00001 0.00096 -0.00016 0.00081 -3.13997 D63 3.14148 -0.00001 0.00026 -0.00126 -0.00100 3.14048 D64 -0.00063 -0.00000 -0.00054 0.00012 -0.00042 -0.00105 D65 -0.00049 0.00002 -0.00106 0.00262 0.00156 0.00107 D66 3.14049 -0.00000 -0.00067 0.00036 -0.00031 3.14018 D67 -3.14156 0.00001 -0.00027 0.00124 0.00098 -3.14059 D68 -0.00059 -0.00001 0.00013 -0.00102 -0.00089 -0.00147 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.206189 0.001800 NO RMS Displacement 0.054305 0.001200 NO Predicted change in Energy=-2.363971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141407 -0.088564 0.013183 2 6 0 0.024027 0.011318 1.352525 3 6 0 1.284053 -0.012234 2.079933 4 6 0 2.526616 0.088031 1.553463 5 6 0 3.800123 0.041626 2.271979 6 6 0 4.989768 0.276512 1.555412 7 6 0 6.232821 0.249859 2.183775 8 6 0 6.319976 -0.014741 3.551100 9 6 0 5.150104 -0.253707 4.279608 10 6 0 3.909512 -0.228517 3.651585 11 1 0 3.016451 -0.425416 4.237276 12 1 0 5.207422 -0.464571 5.344405 13 1 0 7.287184 -0.037608 4.045603 14 1 0 7.133633 0.435911 1.604792 15 1 0 4.929793 0.484883 0.489508 16 1 0 2.621019 0.240983 0.478824 17 6 0 -1.400417 -0.041889 -0.730418 18 6 0 -2.649826 0.228658 -0.135421 19 6 0 -3.813944 0.254317 -0.895880 20 6 0 -3.767986 0.015392 -2.273281 21 6 0 -2.540331 -0.249654 -2.881389 22 6 0 -1.374686 -0.276738 -2.118972 23 1 0 -0.421632 -0.485349 -2.599940 24 1 0 -2.489310 -0.435656 -3.951013 25 1 0 -4.679796 0.038645 -2.863711 26 1 0 -4.764700 0.465491 -0.413167 27 1 0 -2.710570 0.425489 0.930849 28 1 0 0.742031 -0.241272 -0.605995 29 1 0 -0.859940 0.109812 1.980452 30 1 0 1.182353 -0.111011 3.159417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353212 0.000000 3 C 2.511816 1.455110 0.000000 4 C 3.085772 2.511815 1.353213 0.000000 5 C 4.544751 3.886543 2.523963 1.462955 0.000000 6 C 5.370354 4.976955 3.753774 2.470354 1.408508 7 C 6.742164 6.268732 4.956791 3.762903 2.443187 8 C 7.366938 6.668838 5.246414 4.288438 2.826480 9 C 6.799245 5.908867 4.454573 3.798860 2.437261 10 C 5.446787 4.521083 3.067556 2.532729 1.410055 11 H 5.284742 4.179369 2.797508 2.776044 2.166717 12 H 7.561301 6.559662 5.123886 4.675824 3.417094 13 H 8.452631 7.746516 6.316809 5.374901 3.913006 14 H 7.465554 7.126739 5.885930 4.620418 3.422409 15 H 5.125699 5.003559 4.008490 2.657960 2.156347 16 H 2.820713 2.749631 2.101225 1.089566 2.155326 17 C 1.462952 2.523990 3.886558 4.544731 6.005579 18 C 2.532761 3.067688 4.521198 5.446802 6.887118 19 C 3.798881 4.454705 5.908984 6.799238 8.249520 20 C 4.288450 5.246508 6.668908 7.366903 8.828157 21 C 3.762889 4.956820 6.268731 6.742098 8.175781 22 C 2.470318 3.753754 4.976913 5.370288 6.794149 23 H 2.657890 4.008400 5.003440 5.125591 6.468115 24 H 4.620387 5.885929 7.126701 7.465455 8.860609 25 H 5.374912 6.316909 7.746593 8.452587 9.913846 26 H 4.675852 5.124046 6.559816 7.561309 8.985870 27 H 2.776141 2.797743 4.179594 5.284850 6.658460 28 H 1.089570 2.101222 2.749629 2.820717 4.208883 29 H 2.103756 1.088756 2.149767 3.413437 4.669671 30 H 3.413449 2.149777 1.088754 2.103746 2.768314 6 7 8 9 10 6 C 0.000000 7 C 1.393101 0.000000 8 C 2.416000 1.395417 0.000000 9 C 2.779943 2.412130 1.398724 0.000000 10 C 2.411628 2.789458 2.422011 1.390725 0.000000 11 H 3.402805 3.875294 3.398937 2.140969 1.085984 12 H 3.866917 3.398741 2.157792 1.086988 2.146144 13 H 3.402623 2.158871 1.086530 2.160687 3.405931 14 H 2.150349 1.086875 2.157136 3.400676 3.876310 15 H 1.087735 2.150269 3.399350 3.867675 3.398329 16 H 2.602167 3.994001 4.815242 4.592052 3.456451 17 C 6.794178 8.175815 8.828171 8.249518 6.887098 18 C 7.824615 9.180443 9.700879 8.975749 7.587841 19 C 9.138636 10.508177 11.069976 10.363296 8.975764 20 C 9.561659 10.951551 11.648662 11.070009 9.700902 21 C 8.755823 10.142661 10.951582 10.508219 9.180450 22 C 7.369766 8.755861 9.561705 9.138667 7.824602 23 H 6.865175 8.228378 9.138165 8.855849 7.609621 24 H 9.314746 10.685556 11.578532 11.231067 9.939181 25 H 10.634176 12.025262 12.733721 12.154810 10.784093 26 H 9.952922 11.302038 11.782024 10.992848 9.604468 27 H 7.727061 9.032436 9.413303 8.571212 7.187183 28 H 4.794064 6.178414 6.960333 6.580302 5.306608 29 H 5.867498 7.097057 7.350759 6.445067 5.065059 30 H 4.149628 5.156484 5.153431 4.125316 2.773703 11 12 13 14 15 11 H 0.000000 12 H 2.455121 0.000000 13 H 4.292586 2.488894 0.000000 14 H 4.962161 4.301844 2.491055 0.000000 15 H 4.305263 4.954651 4.298384 2.470459 0.000000 16 H 3.837501 5.555282 5.879849 4.655049 2.321645 17 C 6.658363 8.985860 9.913869 8.860671 6.468173 18 C 7.187141 9.604448 10.784064 9.939183 7.609652 19 C 8.571209 10.992862 12.154774 11.231018 8.855811 20 C 9.413302 11.782082 12.733731 11.578497 9.138095 21 C 9.032392 11.302104 12.025316 10.685569 8.228319 22 C 7.726971 9.952961 10.634245 9.314815 6.865179 23 H 7.653204 9.736493 10.187716 8.695431 6.254901 24 H 9.867198 12.068360 12.636619 11.145745 8.695326 25 H 10.481965 12.860151 13.818576 12.636552 10.187610 26 H 9.108603 11.552397 12.860080 12.068279 9.736446 27 H 6.667478 9.108582 10.481948 9.867250 7.653329 28 H 5.353894 7.442906 8.032302 6.796965 4.389166 29 H 4.517315 6.961249 8.406082 8.009036 5.990375 30 H 2.150475 4.593512 6.169252 6.175249 4.639699 16 17 18 19 20 16 H 0.000000 17 C 4.208828 0.000000 18 C 5.306530 1.410050 0.000000 19 C 6.580178 2.437259 1.390729 0.000000 20 C 6.960199 2.826498 2.422026 1.398725 0.000000 21 C 6.178292 2.443203 2.789464 2.412120 1.395415 22 C 4.793980 1.408509 2.411613 2.779920 2.415996 23 H 4.389086 2.156336 3.398310 3.867649 3.399343 24 H 6.796820 3.422422 3.876315 3.400670 2.157138 25 H 8.032147 3.913023 3.405943 2.160688 1.086529 26 H 7.442775 3.417087 2.146142 1.086988 2.157788 27 H 5.353896 2.166738 1.085986 2.140952 3.398935 28 H 2.222611 2.155299 3.456438 4.592009 4.815181 29 H 3.793306 2.768383 2.773938 4.125567 5.153629 30 H 3.062554 4.669721 5.065267 6.445300 7.350921 21 22 23 24 25 21 C 0.000000 22 C 1.393104 0.000000 23 H 2.150267 1.087732 0.000000 24 H 1.086874 2.150352 2.470457 0.000000 25 H 2.158875 3.402624 4.298384 2.491067 0.000000 26 H 3.398731 3.866894 4.954625 4.301839 2.488890 27 H 3.875301 3.402810 4.305268 4.962167 4.292574 28 H 3.993918 2.602085 2.321530 4.654942 5.879782 29 H 5.156590 4.149658 4.639646 6.175326 6.169463 30 H 7.097107 5.867479 5.990250 8.009040 8.406263 26 27 28 29 30 26 H 0.000000 27 H 2.455083 0.000000 28 H 5.555248 3.837566 0.000000 29 H 4.593807 2.150848 3.062561 0.000000 30 H 6.961548 4.517654 3.793307 2.368477 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3376145 0.1528277 0.1441174 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5555123623 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000029 -0.000284 0.000049 Rot= 1.000000 0.000033 -0.000000 -0.000044 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111150270 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120143 -0.000568318 -0.000010904 2 6 0.000091568 0.000824426 0.000150559 3 6 -0.000174590 -0.000825265 -0.000006457 4 6 0.000069883 0.000568527 0.000100711 5 6 0.000012525 0.000006187 -0.000045119 6 6 0.000062205 -0.000078764 -0.000025554 7 6 -0.000012762 0.000011786 -0.000022406 8 6 -0.000028069 0.000018113 0.000033275 9 6 0.000070763 0.000047628 0.000028986 10 6 -0.000081334 0.000098298 0.000043511 11 1 -0.000041958 -0.000139676 -0.000072730 12 1 0.000006622 -0.000017422 -0.000000826 13 1 0.000005698 -0.000010148 -0.000002066 14 1 0.000006201 -0.000001364 0.000002767 15 1 0.000000631 -0.000011803 -0.000006415 16 1 0.000027728 -0.000049605 -0.000037344 17 6 0.000031307 -0.000002621 -0.000035643 18 6 0.000003396 -0.000105046 0.000093597 19 6 -0.000062867 -0.000053640 -0.000050024 20 6 -0.000016605 -0.000018313 0.000044037 21 6 0.000029170 -0.000009004 -0.000000505 22 6 -0.000009401 0.000084581 -0.000067078 23 1 0.000005243 0.000010076 -0.000004306 24 1 -0.000005103 0.000000223 -0.000003681 25 1 -0.000000961 0.000009597 -0.000005930 26 1 -0.000002385 0.000018381 -0.000005847 27 1 0.000086363 0.000144921 0.000000445 28 1 0.000018703 0.000048246 -0.000042341 29 1 -0.000047409 0.000018456 -0.000061761 30 1 0.000075581 -0.000018456 0.000009051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825265 RMS 0.000158642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411386 RMS 0.000073107 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 2 out of 31 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= -2.89D-05 DEPred=-2.36D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.5579D+00 3.7559D-01 Trust test= 1.22D+00 RLast= 1.25D-01 DXMaxT set to 9.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00155 0.00237 0.01233 0.01274 0.01308 Eigenvalues --- 0.01478 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01772 0.01816 0.01818 0.02502 0.02889 Eigenvalues --- 0.03293 0.14111 0.15892 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16027 0.16085 0.16248 Eigenvalues --- 0.19218 0.21994 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22176 0.22846 0.23461 0.23877 Eigenvalues --- 0.25000 0.25817 0.28519 0.28585 0.32029 Eigenvalues --- 0.34810 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34821 0.34838 0.34882 0.35413 0.38222 Eigenvalues --- 0.38311 0.38561 0.39328 0.41570 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41866 0.43066 Eigenvalues --- 0.49238 0.64754 0.668091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.47825348D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43525 -0.44438 0.00913 Iteration 1 RMS(Cart)= 0.02391189 RMS(Int)= 0.00016260 Iteration 2 RMS(Cart)= 0.00026641 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55720 0.00012 -0.00009 0.00028 0.00019 2.55739 R2 2.76458 -0.00003 -0.00031 0.00006 -0.00024 2.76434 R3 2.05899 0.00003 -0.00002 0.00010 0.00007 2.05906 R4 2.74976 0.00001 -0.00008 0.00002 -0.00006 2.74970 R5 2.05745 0.00000 0.00006 -0.00000 0.00006 2.05751 R6 2.55720 0.00012 -0.00008 0.00028 0.00019 2.55740 R7 2.05745 0.00000 0.00006 -0.00001 0.00005 2.05750 R8 2.76459 -0.00003 -0.00030 0.00006 -0.00024 2.76435 R9 2.05898 0.00003 -0.00002 0.00010 0.00007 2.05905 R10 2.66169 0.00004 0.00002 0.00004 0.00005 2.66175 R11 2.66462 -0.00001 -0.00004 -0.00005 -0.00008 2.66454 R12 2.63258 0.00000 0.00002 -0.00004 -0.00002 2.63256 R13 2.05552 0.00000 0.00002 -0.00001 0.00001 2.05553 R14 2.63696 0.00004 0.00008 0.00002 0.00010 2.63706 R15 2.05390 0.00000 0.00002 -0.00001 0.00001 2.05391 R16 2.64321 -0.00001 0.00005 -0.00010 -0.00005 2.64316 R17 2.05324 0.00000 0.00001 0.00001 0.00001 2.05325 R18 2.62809 0.00006 0.00003 0.00010 0.00013 2.62822 R19 2.05411 0.00000 0.00002 -0.00001 0.00001 2.05412 R20 2.05221 0.00002 0.00006 0.00002 0.00008 2.05229 R21 2.66461 -0.00002 -0.00004 -0.00005 -0.00009 2.66452 R22 2.66170 0.00004 0.00002 0.00003 0.00005 2.66175 R23 2.62810 0.00006 0.00003 0.00011 0.00014 2.62824 R24 2.05222 0.00002 0.00006 0.00002 0.00008 2.05230 R25 2.64321 -0.00001 0.00005 -0.00011 -0.00005 2.64315 R26 2.05411 0.00000 0.00002 -0.00001 0.00001 2.05412 R27 2.63695 0.00004 0.00008 0.00003 0.00011 2.63706 R28 2.05324 0.00000 0.00001 0.00001 0.00001 2.05325 R29 2.63259 -0.00000 0.00002 -0.00005 -0.00003 2.63256 R30 2.05389 0.00000 0.00002 -0.00001 0.00001 2.05390 R31 2.05552 0.00000 0.00002 -0.00001 0.00001 2.05553 A1 2.22174 -0.00017 -0.00011 -0.00090 -0.00101 2.22073 A2 2.06425 0.00011 -0.00042 0.00074 0.00032 2.06458 A3 1.99699 0.00006 0.00050 0.00015 0.00065 1.99763 A4 2.21360 0.00013 -0.00092 0.00091 -0.00001 2.21359 A5 2.06945 -0.00015 0.00038 -0.00097 -0.00059 2.06886 A6 2.00007 0.00001 0.00053 0.00008 0.00061 2.00068 A7 2.21360 0.00013 -0.00092 0.00091 -0.00000 2.21360 A8 2.00009 0.00001 0.00054 0.00006 0.00060 2.00068 A9 2.06944 -0.00015 0.00037 -0.00095 -0.00058 2.06885 A10 2.22169 -0.00017 -0.00012 -0.00087 -0.00099 2.22069 A11 2.06426 0.00011 -0.00042 0.00074 0.00032 2.06458 A12 1.99703 0.00006 0.00051 0.00014 0.00064 1.99767 A13 2.07155 0.00016 0.00025 0.00060 0.00086 2.07240 A14 2.15813 -0.00019 -0.00038 -0.00070 -0.00109 2.15704 A15 2.05351 0.00003 0.00013 0.00010 0.00023 2.05373 A16 2.11880 -0.00003 -0.00009 -0.00013 -0.00022 2.11858 A17 2.07591 0.00002 0.00005 0.00004 0.00009 2.07600 A18 2.08848 0.00002 0.00004 0.00008 0.00013 2.08860 A19 2.09593 0.00001 -0.00001 0.00005 0.00003 2.09597 A20 2.08977 0.00000 -0.00001 0.00003 0.00002 2.08979 A21 2.09748 -0.00001 0.00003 -0.00008 -0.00005 2.09743 A22 2.08347 0.00002 0.00005 0.00007 0.00012 2.08359 A23 2.10082 -0.00001 -0.00002 -0.00005 -0.00008 2.10074 A24 2.09890 -0.00001 -0.00003 -0.00002 -0.00005 2.09885 A25 2.10343 -0.00002 -0.00005 -0.00008 -0.00013 2.10330 A26 2.09352 0.00000 0.00004 -0.00002 0.00002 2.09354 A27 2.08623 0.00002 0.00001 0.00009 0.00010 2.08633 A28 2.11122 -0.00001 -0.00004 -0.00002 -0.00006 2.11116 A29 2.09279 -0.00006 -0.00015 -0.00041 -0.00056 2.09223 A30 2.07916 0.00007 0.00018 0.00042 0.00060 2.07975 A31 2.15819 -0.00020 -0.00037 -0.00072 -0.00109 2.15710 A32 2.07150 0.00016 0.00024 0.00062 0.00086 2.07236 A33 2.05349 0.00004 0.00013 0.00010 0.00023 2.05372 A34 2.11122 -0.00001 -0.00004 -0.00002 -0.00006 2.11116 A35 2.09283 -0.00007 -0.00014 -0.00043 -0.00057 2.09226 A36 2.07912 0.00007 0.00017 0.00044 0.00060 2.07973 A37 2.10344 -0.00002 -0.00005 -0.00008 -0.00013 2.10331 A38 2.08622 0.00002 0.00001 0.00009 0.00009 2.08631 A39 2.09351 0.00001 0.00004 -0.00001 0.00003 2.09354 A40 2.08346 0.00002 0.00005 0.00007 0.00012 2.08358 A41 2.09890 -0.00001 -0.00003 -0.00002 -0.00005 2.09885 A42 2.10082 -0.00001 -0.00002 -0.00006 -0.00008 2.10075 A43 2.09593 0.00001 -0.00001 0.00005 0.00003 2.09596 A44 2.09749 -0.00001 0.00003 -0.00008 -0.00005 2.09744 A45 2.08977 0.00000 -0.00001 0.00003 0.00002 2.08978 A46 2.11882 -0.00003 -0.00008 -0.00013 -0.00022 2.11860 A47 2.07590 0.00002 0.00004 0.00005 0.00009 2.07599 A48 2.08847 0.00002 0.00004 0.00008 0.00012 2.08859 D1 -3.12063 -0.00007 0.00358 -0.00004 0.00354 -3.11710 D2 0.03371 0.00013 0.00490 -0.00222 0.00268 0.03639 D3 0.04428 -0.00011 0.00539 -0.00001 0.00539 0.04966 D4 -3.08456 0.00009 0.00672 -0.00219 0.00453 -3.08003 D5 0.09352 0.00000 0.01942 0.00025 0.01967 0.11318 D6 -3.04985 -0.00000 0.01894 -0.00092 0.01802 -3.03183 D7 -3.07063 0.00004 0.01765 0.00022 0.01787 -3.05275 D8 0.06919 0.00003 0.01718 -0.00094 0.01623 0.08542 D9 0.20944 0.00041 -0.00000 0.00000 0.00000 0.20944 D10 -2.94454 0.00023 -0.00121 0.00222 0.00100 -2.94353 D11 -2.94447 0.00022 -0.00128 0.00210 0.00082 -2.94365 D12 0.18474 0.00004 -0.00249 0.00432 0.00182 0.18656 D13 -3.12087 -0.00006 0.00362 0.00024 0.00386 -3.11701 D14 0.04417 -0.00011 0.00536 0.00009 0.00545 0.04962 D15 0.03355 0.00013 0.00487 -0.00206 0.00281 0.03636 D16 -3.08460 0.00009 0.00661 -0.00221 0.00440 -3.08020 D17 -3.05013 -0.00001 0.01859 -0.00073 0.01786 -3.03227 D18 0.09307 0.00000 0.01904 0.00074 0.01978 0.11286 D19 0.06879 0.00004 0.01690 -0.00058 0.01632 0.08511 D20 -3.07120 0.00005 0.01735 0.00089 0.01824 -3.05295 D21 3.13829 -0.00003 -0.00091 -0.00072 -0.00162 3.13667 D22 -0.00075 -0.00001 -0.00013 -0.00012 -0.00025 -0.00100 D23 -0.00481 -0.00004 -0.00133 -0.00210 -0.00343 -0.00824 D24 3.13933 -0.00002 -0.00055 -0.00151 -0.00205 3.13727 D25 -3.13709 0.00002 0.00086 0.00075 0.00161 -3.13549 D26 0.00976 0.00008 0.00206 0.00384 0.00590 0.01565 D27 0.00609 0.00004 0.00130 0.00221 0.00351 0.00960 D28 -3.13024 0.00009 0.00250 0.00530 0.00780 -3.12245 D29 0.00104 0.00001 0.00066 0.00038 0.00104 0.00208 D30 -3.14055 0.00001 0.00040 0.00048 0.00088 -3.13967 D31 3.14007 -0.00000 -0.00013 -0.00022 -0.00035 3.13972 D32 -0.00152 -0.00001 -0.00039 -0.00012 -0.00051 -0.00203 D33 0.00160 0.00001 0.00008 0.00128 0.00136 0.00296 D34 3.14053 -0.00001 -0.00041 -0.00057 -0.00099 3.13954 D35 -3.13999 0.00002 0.00034 0.00119 0.00152 -3.13847 D36 -0.00107 -0.00001 -0.00015 -0.00067 -0.00082 -0.00189 D37 -0.00031 -0.00002 -0.00010 -0.00117 -0.00128 -0.00158 D38 3.13748 -0.00004 -0.00068 -0.00281 -0.00349 3.13399 D39 -3.13924 0.00001 0.00039 0.00068 0.00107 -3.13817 D40 -0.00145 -0.00001 -0.00019 -0.00096 -0.00115 -0.00260 D41 -0.00364 -0.00001 -0.00061 -0.00061 -0.00121 -0.00486 D42 3.13273 -0.00006 -0.00180 -0.00368 -0.00548 3.12726 D43 -3.14145 0.00001 -0.00003 0.00103 0.00099 -3.14046 D44 -0.00507 -0.00004 -0.00122 -0.00205 -0.00327 -0.00834 D45 -3.13730 0.00003 0.00087 0.00109 0.00196 -3.13534 D46 0.00952 0.00008 0.00209 0.00422 0.00631 0.01583 D47 0.00605 0.00004 0.00134 0.00225 0.00359 0.00964 D48 -3.13031 0.00009 0.00256 0.00537 0.00793 -3.12237 D49 3.13846 -0.00003 -0.00093 -0.00100 -0.00193 3.13653 D50 -0.00067 -0.00001 -0.00012 -0.00027 -0.00039 -0.00106 D51 -0.00480 -0.00004 -0.00138 -0.00210 -0.00348 -0.00828 D52 3.13925 -0.00002 -0.00057 -0.00137 -0.00193 3.13732 D53 -0.00361 -0.00001 -0.00062 -0.00064 -0.00126 -0.00487 D54 -3.14145 0.00001 -0.00002 0.00103 0.00101 -3.14043 D55 3.13279 -0.00006 -0.00184 -0.00374 -0.00558 3.12721 D56 -0.00505 -0.00004 -0.00123 -0.00207 -0.00331 -0.00835 D57 -0.00030 -0.00002 -0.00011 -0.00119 -0.00130 -0.00160 D58 -3.13922 0.00001 0.00041 0.00065 0.00105 -3.13817 D59 3.13752 -0.00004 -0.00072 -0.00287 -0.00359 3.13394 D60 -0.00140 -0.00001 -0.00020 -0.00103 -0.00123 -0.00263 D61 0.00156 0.00002 0.00008 0.00134 0.00142 0.00298 D62 -3.13997 0.00002 0.00034 0.00111 0.00146 -3.13851 D63 3.14048 -0.00001 -0.00044 -0.00050 -0.00094 3.13954 D64 -0.00105 -0.00001 -0.00018 -0.00073 -0.00090 -0.00195 D65 0.00107 0.00001 0.00069 0.00033 0.00102 0.00209 D66 3.14018 -0.00001 -0.00013 -0.00041 -0.00054 3.13965 D67 -3.14059 0.00001 0.00043 0.00056 0.00099 -3.13960 D68 -0.00147 -0.00001 -0.00039 -0.00018 -0.00057 -0.00204 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.095709 0.001800 NO RMS Displacement 0.023943 0.001200 NO Predicted change in Energy=-4.754542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139842 -0.090988 0.010759 2 6 0 0.025402 0.010437 1.350112 3 6 0 1.285424 -0.010411 2.077549 4 6 0 2.527927 0.091349 1.550963 5 6 0 3.800809 0.043038 2.270203 6 6 0 4.989881 0.301142 1.560648 7 6 0 6.231516 0.275487 2.191824 8 6 0 6.317830 -0.012581 3.554508 9 6 0 5.148798 -0.277598 4.275265 10 6 0 3.909556 -0.253501 3.644383 11 1 0 3.017218 -0.475792 4.222112 12 1 0 5.205908 -0.510037 5.335578 13 1 0 7.284088 -0.035643 4.050868 14 1 0 7.131956 0.480506 1.618690 15 1 0 4.930413 0.528185 0.498532 16 1 0 2.622344 0.248615 0.476909 17 6 0 -1.399170 -0.042778 -0.731953 18 6 0 -2.643662 0.253662 -0.139101 19 6 0 -3.809641 0.277477 -0.896900 20 6 0 -3.769923 0.012282 -2.269651 21 6 0 -2.546590 -0.275660 -2.876192 22 6 0 -1.379170 -0.301032 -2.116466 23 1 0 -0.429586 -0.528048 -2.595973 24 1 0 -2.500412 -0.480855 -3.942526 25 1 0 -4.682913 0.035129 -2.858281 26 1 0 -4.756486 0.509868 -0.416241 27 1 0 -2.697896 0.476136 0.922513 28 1 0 0.743114 -0.247995 -0.608101 29 1 0 -0.859094 0.108906 1.977347 30 1 0 1.184538 -0.109301 3.157126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353315 0.000000 3 C 2.511871 1.455078 0.000000 4 C 3.085850 2.511876 1.353316 0.000000 5 C 4.544423 3.886043 2.523319 1.462829 0.000000 6 C 5.373079 4.977438 3.753299 2.470895 1.408537 7 C 6.744297 6.268539 4.955666 3.763134 2.443053 8 C 7.366535 6.667424 5.244667 4.288165 2.826292 9 C 6.796363 5.906663 4.452753 3.798277 2.437244 10 C 5.443093 4.518849 3.065964 2.531843 1.410012 11 H 5.277366 4.175615 2.795504 2.774182 2.166367 12 H 7.556874 6.556865 5.121971 4.675100 3.417122 13 H 8.452235 7.744981 6.314951 5.374636 3.912824 14 H 7.469344 7.127146 5.885023 4.620943 3.422336 15 H 5.131158 5.005236 4.008657 2.659018 2.156430 16 H 2.821754 2.750149 2.101546 1.089605 2.155677 17 C 1.462824 2.523338 3.886051 4.544424 6.005006 18 C 2.531869 3.066076 4.518959 5.443161 6.883337 19 C 3.798294 4.452857 5.906768 6.796430 8.246482 20 C 4.288173 5.244730 6.667473 7.366564 8.827639 21 C 3.763114 4.955668 6.268511 6.744266 8.177801 22 C 2.470858 3.753266 4.977377 5.373026 6.796575 23 H 2.658951 4.008562 5.005098 5.131044 6.473179 24 H 4.620904 5.884992 7.127073 7.469273 8.864415 25 H 5.374644 6.315015 7.745033 8.452267 9.913373 26 H 4.675121 5.122098 6.557007 7.556965 8.981214 27 H 2.774268 2.795723 4.175843 5.277522 6.651091 28 H 1.089610 2.101546 2.750139 2.821750 4.209375 29 H 2.103509 1.088785 2.150171 3.413800 4.669562 30 H 3.413787 2.150170 1.088781 2.103501 2.766716 6 7 8 9 10 6 C 0.000000 7 C 1.393089 0.000000 8 C 2.416060 1.395472 0.000000 9 C 2.780170 2.412242 1.398700 0.000000 10 C 2.411780 2.789490 2.421963 1.390796 0.000000 11 H 3.402707 3.875332 3.399161 2.141434 1.086025 12 H 3.867141 3.398839 2.157787 1.086992 2.146271 13 H 3.402647 2.158878 1.086536 2.160639 3.405901 14 H 2.150355 1.086880 2.157157 3.400739 3.876346 15 H 1.087739 2.150340 3.399462 3.867906 3.398465 16 H 2.604320 3.995970 4.816270 4.592100 3.455709 17 C 6.796637 8.177844 8.827613 8.246409 6.883262 18 C 7.820639 9.176191 9.696493 8.971695 7.583973 19 C 9.136285 10.505478 11.066384 10.359201 8.971689 20 C 9.564978 10.954580 11.648357 11.066325 9.696435 21 C 8.764511 10.151044 10.954500 10.505349 9.176068 22 C 7.378929 8.764489 9.564882 9.136145 7.820503 23 H 6.880092 8.242508 9.144492 8.854095 7.605628 24 H 9.327429 10.698078 11.583876 11.228705 9.934816 25 H 10.637699 12.028553 12.733519 12.151043 10.779540 26 H 9.947026 11.295712 11.776259 10.988402 9.600609 27 H 7.716201 9.021408 9.404762 8.566194 7.183270 28 H 4.800006 6.183541 6.961336 6.577097 5.301888 29 H 5.866950 7.095809 7.349180 6.443957 5.064620 30 H 4.147028 5.152849 5.149559 4.122368 2.771992 11 12 13 14 15 11 H 0.000000 12 H 2.455879 0.000000 13 H 4.292928 2.488848 0.000000 14 H 4.962195 4.301871 2.490992 0.000000 15 H 4.305035 4.954878 4.298462 2.470591 0.000000 16 H 3.835001 5.554909 5.880973 4.657686 2.325040 17 C 6.650920 8.981109 9.913345 8.864506 6.473308 18 C 7.183164 9.600579 10.779600 9.934989 7.605824 19 C 8.566079 10.988362 12.151102 11.228890 8.854301 20 C 9.404600 11.776157 12.733516 11.584015 9.144662 21 C 9.021194 11.295545 12.028467 10.698132 8.242603 22 C 7.715980 9.946854 10.637598 9.327458 6.880164 23 H 7.639991 9.729780 10.194298 8.715359 6.278628 24 H 9.854216 12.061154 12.642350 11.163954 8.715407 25 H 10.473062 12.854000 13.818483 12.642499 10.194476 26 H 9.105840 11.548720 12.854107 12.061379 9.730013 27 H 6.667537 9.105921 10.473229 9.854475 7.640260 28 H 5.343632 7.437239 8.033395 6.804897 4.400065 29 H 4.517371 6.960249 8.404273 8.007722 5.990082 30 H 2.151099 4.591042 6.165121 6.171421 4.637466 16 17 18 19 20 16 H 0.000000 17 C 4.209375 0.000000 18 C 5.301916 1.410004 0.000000 19 C 6.577129 2.437240 1.390803 0.000000 20 C 6.961360 2.826308 2.421977 1.398697 0.000000 21 C 6.183529 2.443066 2.789493 2.412231 1.395473 22 C 4.799981 1.408536 2.411763 2.780145 2.416057 23 H 4.400009 2.156421 3.398445 3.867880 3.399455 24 H 6.804863 3.422342 3.876349 3.400734 2.157163 25 H 8.033421 3.912839 3.405913 2.160637 1.086535 26 H 7.437278 3.417112 2.146269 1.086992 2.157783 27 H 5.343714 2.166383 1.086029 2.141426 3.399164 28 H 2.226067 2.155652 3.455702 4.592070 4.816222 29 H 3.793579 2.766766 2.772181 4.122552 5.149685 30 H 3.062507 4.669572 5.064778 6.444110 7.349244 21 22 23 24 25 21 C 0.000000 22 C 1.393089 0.000000 23 H 2.150333 1.087737 0.000000 24 H 1.086879 2.150352 2.470578 0.000000 25 H 2.158886 3.402648 4.298461 2.491012 0.000000 26 H 3.398831 3.867116 4.954853 4.301870 2.488845 27 H 3.875339 3.402708 4.305039 4.962201 4.292923 28 H 3.995892 2.604240 2.324927 4.657582 5.880921 29 H 5.152900 4.147027 4.637396 6.171437 6.165252 30 H 7.095768 5.866868 5.989899 8.007619 8.404342 26 27 28 29 30 26 H 0.000000 27 H 2.455849 0.000000 28 H 5.554886 3.835061 0.000000 29 H 4.591263 2.151447 3.062514 0.000000 30 H 6.960466 4.517690 3.793551 2.369794 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3392477 0.1527718 0.1442071 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5946292987 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000064 -0.000330 -0.000108 Rot= 1.000000 0.000042 0.000000 -0.000058 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111155226 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005622 -0.000606773 0.000047735 2 6 0.000117122 0.001047526 0.000088260 3 6 -0.000132877 -0.001051626 -0.000060261 4 6 -0.000044789 0.000604910 0.000021605 5 6 0.000077271 -0.000083594 -0.000010581 6 6 0.000002159 0.000044667 0.000010198 7 6 -0.000011909 0.000021523 -0.000006943 8 6 -0.000014994 -0.000034002 0.000010455 9 6 0.000030538 -0.000019819 0.000007978 10 6 -0.000022756 0.000014395 0.000044936 11 1 0.000003102 0.000000972 -0.000022143 12 1 0.000003136 0.000015777 0.000003200 13 1 0.000001394 0.000020511 0.000002227 14 1 0.000003621 -0.000007936 0.000002861 15 1 -0.000001896 -0.000003354 -0.000001999 16 1 0.000013372 -0.000071212 -0.000023953 17 6 -0.000032353 0.000076492 -0.000073399 18 6 -0.000030647 -0.000012577 0.000044292 19 6 -0.000023244 0.000019976 -0.000023170 20 6 0.000000102 0.000035087 0.000019273 21 6 0.000012064 -0.000022297 0.000006665 22 6 -0.000008651 -0.000043420 0.000003126 23 1 0.000003264 0.000005220 0.000000118 24 1 -0.000004267 0.000009932 -0.000002328 25 1 -0.000002659 -0.000021130 -0.000000340 26 1 -0.000004595 -0.000016908 -0.000001049 27 1 0.000019826 -0.000001501 -0.000014318 28 1 0.000014257 0.000076217 -0.000023303 29 1 -0.000004728 0.000042595 -0.000036524 30 1 0.000033518 -0.000039652 -0.000012616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051626 RMS 0.000184049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487014 RMS 0.000062061 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 2 out of 31 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= -4.96D-06 DEPred=-4.75D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 1.5579D+00 1.6882D-01 Trust test= 1.04D+00 RLast= 5.63D-02 DXMaxT set to 9.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00129 0.00237 0.01274 0.01288 0.01313 Eigenvalues --- 0.01625 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01816 0.01817 0.01875 0.02491 0.02912 Eigenvalues --- 0.03293 0.14057 0.15895 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16070 0.16129 Eigenvalues --- 0.19177 0.21993 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22168 0.22666 0.23258 0.23461 Eigenvalues --- 0.25000 0.25426 0.28519 0.28928 0.32021 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34825 0.34837 0.34885 0.35399 0.38222 Eigenvalues --- 0.38314 0.38560 0.39346 0.41559 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41844 0.43147 Eigenvalues --- 0.49188 0.64754 0.666711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.30388569D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91016 0.24834 -0.22374 0.06523 Iteration 1 RMS(Cart)= 0.00459753 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 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 2.55739 0.00006 -0.00001 0.00010 0.00010 2.55749 R2 2.76434 0.00008 -0.00011 0.00032 0.00021 2.76454 R3 2.05906 0.00001 -0.00001 0.00005 0.00004 2.05911 R4 2.74970 -0.00006 -0.00003 -0.00019 -0.00022 2.74948 R5 2.05751 -0.00001 0.00000 -0.00003 -0.00002 2.05748 R6 2.55740 0.00006 -0.00001 0.00010 0.00009 2.55749 R7 2.05750 -0.00001 0.00000 -0.00002 -0.00002 2.05748 R8 2.76435 0.00008 -0.00011 0.00031 0.00020 2.76455 R9 2.05905 0.00001 -0.00001 0.00005 0.00004 2.05910 R10 2.66175 -0.00000 0.00002 -0.00003 -0.00001 2.66174 R11 2.66454 0.00003 0.00001 0.00004 0.00005 2.66459 R12 2.63256 -0.00000 0.00001 -0.00002 -0.00001 2.63255 R13 2.05553 0.00000 0.00001 -0.00000 0.00000 2.05553 R14 2.63706 0.00001 0.00002 0.00001 0.00003 2.63709 R15 2.05391 -0.00000 0.00001 -0.00000 0.00000 2.05391 R16 2.64316 -0.00001 0.00003 -0.00006 -0.00004 2.64312 R17 2.05325 0.00000 0.00000 0.00000 0.00000 2.05326 R18 2.62822 0.00002 0.00000 0.00004 0.00005 2.62827 R19 2.05412 -0.00000 0.00001 -0.00001 0.00000 2.05412 R20 2.05229 -0.00001 0.00002 -0.00004 -0.00003 2.05226 R21 2.66452 0.00003 0.00001 0.00005 0.00005 2.66457 R22 2.66175 -0.00001 0.00002 -0.00003 -0.00001 2.66174 R23 2.62824 0.00002 0.00000 0.00004 0.00005 2.62828 R24 2.05230 -0.00002 0.00002 -0.00005 -0.00003 2.05227 R25 2.64315 -0.00001 0.00003 -0.00006 -0.00004 2.64312 R26 2.05412 -0.00000 0.00001 -0.00001 0.00000 2.05412 R27 2.63706 0.00002 0.00002 0.00001 0.00003 2.63709 R28 2.05325 0.00000 0.00000 0.00000 0.00001 2.05326 R29 2.63256 -0.00000 0.00001 -0.00002 -0.00001 2.63255 R30 2.05390 0.00000 0.00001 -0.00000 0.00000 2.05390 R31 2.05553 0.00000 0.00001 -0.00000 0.00000 2.05553 A1 2.22073 -0.00006 0.00006 -0.00040 -0.00033 2.22040 A2 2.06458 0.00004 -0.00011 0.00032 0.00022 2.06480 A3 1.99763 0.00002 0.00004 0.00008 0.00013 1.99776 A4 2.21359 0.00006 -0.00015 0.00037 0.00023 2.21382 A5 2.06886 -0.00007 0.00008 -0.00043 -0.00034 2.06852 A6 2.00068 -0.00000 0.00006 0.00005 0.00011 2.00079 A7 2.21360 0.00007 -0.00015 0.00037 0.00023 2.21383 A8 2.00068 -0.00000 0.00006 0.00005 0.00011 2.00079 A9 2.06885 -0.00007 0.00008 -0.00042 -0.00034 2.06851 A10 2.22069 -0.00006 0.00006 -0.00040 -0.00033 2.22036 A11 2.06458 0.00004 -0.00011 0.00032 0.00022 2.06480 A12 1.99767 0.00002 0.00004 0.00007 0.00012 1.99779 A13 2.07240 0.00003 0.00001 0.00015 0.00017 2.07257 A14 2.15704 -0.00003 -0.00002 -0.00017 -0.00020 2.15685 A15 2.05373 0.00000 0.00001 0.00002 0.00003 2.05377 A16 2.11858 -0.00001 -0.00000 -0.00005 -0.00005 2.11853 A17 2.07600 0.00000 0.00000 0.00001 0.00001 2.07601 A18 2.08860 0.00001 -0.00000 0.00004 0.00004 2.08864 A19 2.09597 0.00001 -0.00000 0.00004 0.00003 2.09600 A20 2.08979 0.00000 -0.00001 0.00002 0.00002 2.08981 A21 2.09743 -0.00001 0.00001 -0.00006 -0.00005 2.09738 A22 2.08359 0.00001 0.00000 0.00003 0.00004 2.08363 A23 2.10074 -0.00001 0.00000 -0.00004 -0.00004 2.10070 A24 2.09885 -0.00000 -0.00000 0.00001 0.00000 2.09885 A25 2.10330 -0.00001 -0.00000 -0.00005 -0.00005 2.10325 A26 2.09354 0.00000 0.00001 -0.00001 0.00000 2.09354 A27 2.08633 0.00001 -0.00001 0.00006 0.00005 2.08638 A28 2.11116 0.00000 -0.00000 0.00001 0.00001 2.11117 A29 2.09223 -0.00002 -0.00000 -0.00014 -0.00015 2.09209 A30 2.07975 0.00002 0.00000 0.00013 0.00014 2.07989 A31 2.15710 -0.00003 -0.00002 -0.00018 -0.00020 2.15690 A32 2.07236 0.00003 0.00001 0.00015 0.00016 2.07252 A33 2.05372 0.00000 0.00001 0.00003 0.00004 2.05376 A34 2.11116 0.00000 -0.00000 0.00001 0.00000 2.11116 A35 2.09226 -0.00002 0.00000 -0.00016 -0.00016 2.09211 A36 2.07973 0.00002 0.00000 0.00015 0.00015 2.07987 A37 2.10331 -0.00001 -0.00000 -0.00006 -0.00006 2.10326 A38 2.08631 0.00001 -0.00001 0.00006 0.00006 2.08637 A39 2.09354 0.00000 0.00001 -0.00001 0.00000 2.09354 A40 2.08358 0.00001 0.00000 0.00004 0.00004 2.08362 A41 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A42 2.10075 -0.00001 0.00000 -0.00004 -0.00004 2.10071 A43 2.09596 0.00001 -0.00001 0.00003 0.00003 2.09599 A44 2.09744 -0.00001 0.00001 -0.00006 -0.00005 2.09739 A45 2.08978 0.00000 -0.00001 0.00003 0.00002 2.08980 A46 2.11860 -0.00001 -0.00000 -0.00005 -0.00006 2.11854 A47 2.07599 0.00000 0.00000 0.00001 0.00001 2.07600 A48 2.08859 0.00001 -0.00000 0.00005 0.00004 2.08864 D1 -3.11710 -0.00015 0.00134 -0.00185 -0.00051 -3.11760 D2 0.03639 0.00010 0.00124 -0.00152 -0.00028 0.03612 D3 0.04966 -0.00017 0.00023 -0.00126 -0.00103 0.04863 D4 -3.08003 0.00007 0.00013 -0.00093 -0.00080 -3.08083 D5 0.11318 -0.00002 0.00353 -0.00020 0.00333 0.11652 D6 -3.03183 0.00001 0.00378 0.00102 0.00480 -3.02703 D7 -3.05275 0.00001 0.00460 -0.00076 0.00384 -3.04891 D8 0.08542 0.00004 0.00485 0.00046 0.00531 0.09073 D9 0.20944 0.00049 0.00000 0.00000 0.00000 0.20944 D10 -2.94353 0.00025 0.00011 -0.00036 -0.00025 -2.94378 D11 -2.94365 0.00025 0.00009 -0.00032 -0.00022 -2.94388 D12 0.18656 0.00001 0.00020 -0.00067 -0.00047 0.18609 D13 -3.11701 -0.00014 0.00134 -0.00179 -0.00046 -3.11747 D14 0.04962 -0.00017 0.00021 -0.00116 -0.00094 0.04867 D15 0.03636 0.00010 0.00123 -0.00143 -0.00020 0.03616 D16 -3.08020 0.00008 0.00010 -0.00079 -0.00069 -3.08089 D17 -3.03227 0.00001 0.00372 0.00110 0.00481 -3.02746 D18 0.11286 -0.00002 0.00343 -0.00015 0.00328 0.11613 D19 0.08511 0.00004 0.00480 0.00048 0.00529 0.09039 D20 -3.05295 0.00001 0.00452 -0.00077 0.00375 -3.04920 D21 3.13667 -0.00002 -0.00037 -0.00078 -0.00115 3.13551 D22 -0.00100 -0.00002 -0.00019 -0.00094 -0.00113 -0.00213 D23 -0.00824 0.00001 -0.00010 0.00039 0.00029 -0.00796 D24 3.13727 0.00001 0.00008 0.00024 0.00032 3.13759 D25 -3.13549 0.00002 0.00027 0.00099 0.00126 -3.13423 D26 0.01565 0.00002 0.00022 0.00134 0.00156 0.01722 D27 0.00960 -0.00001 -0.00001 -0.00025 -0.00026 0.00934 D28 -3.12245 -0.00001 -0.00006 0.00011 0.00005 -3.12240 D29 0.00208 -0.00000 0.00021 -0.00039 -0.00017 0.00191 D30 -3.13967 -0.00000 0.00008 -0.00021 -0.00013 -3.13980 D31 3.13972 -0.00000 0.00003 -0.00023 -0.00020 3.13952 D32 -0.00203 -0.00000 -0.00010 -0.00006 -0.00016 -0.00219 D33 0.00296 -0.00000 -0.00020 0.00023 0.00002 0.00299 D34 3.13954 0.00001 -0.00008 0.00057 0.00049 3.14003 D35 -3.13847 -0.00000 -0.00007 0.00005 -0.00002 -3.13849 D36 -0.00189 0.00001 0.00006 0.00039 0.00044 -0.00145 D37 -0.00158 0.00000 0.00009 -0.00009 0.00000 -0.00158 D38 3.13399 0.00001 0.00021 0.00014 0.00035 3.13434 D39 -3.13817 -0.00001 -0.00003 -0.00043 -0.00046 -3.13863 D40 -0.00260 -0.00000 0.00008 -0.00020 -0.00011 -0.00271 D41 -0.00486 0.00000 0.00002 0.00010 0.00012 -0.00474 D42 3.12726 0.00001 0.00006 -0.00025 -0.00019 3.12707 D43 -3.14046 -0.00001 -0.00010 -0.00013 -0.00023 -3.14069 D44 -0.00834 -0.00001 -0.00005 -0.00048 -0.00053 -0.00888 D45 -3.13534 0.00002 0.00025 0.00100 0.00125 -3.13409 D46 0.01583 0.00002 0.00021 0.00136 0.00157 0.01740 D47 0.00964 -0.00001 0.00000 -0.00021 -0.00020 0.00943 D48 -3.12237 -0.00001 -0.00004 0.00015 0.00011 -3.12226 D49 3.13653 -0.00002 -0.00035 -0.00079 -0.00115 3.13538 D50 -0.00106 -0.00002 -0.00017 -0.00094 -0.00112 -0.00217 D51 -0.00828 0.00001 -0.00012 0.00036 0.00024 -0.00804 D52 3.13732 0.00001 0.00006 0.00021 0.00027 3.13758 D53 -0.00487 0.00000 0.00001 0.00009 0.00010 -0.00477 D54 -3.14043 -0.00001 -0.00010 -0.00015 -0.00025 -3.14068 D55 3.12721 0.00001 0.00005 -0.00027 -0.00022 3.12700 D56 -0.00835 -0.00001 -0.00006 -0.00050 -0.00056 -0.00892 D57 -0.00160 0.00000 0.00009 -0.00011 -0.00001 -0.00162 D58 -3.13817 -0.00001 -0.00002 -0.00045 -0.00047 -3.13864 D59 3.13394 0.00001 0.00020 0.00013 0.00033 3.13427 D60 -0.00263 -0.00000 0.00009 -0.00021 -0.00013 -0.00275 D61 0.00298 -0.00000 -0.00021 0.00025 0.00004 0.00303 D62 -3.13851 -0.00000 -0.00006 0.00008 0.00001 -3.13850 D63 3.13954 0.00001 -0.00009 0.00060 0.00050 3.14005 D64 -0.00195 0.00001 0.00005 0.00042 0.00047 -0.00148 D65 0.00209 -0.00000 0.00022 -0.00038 -0.00016 0.00193 D66 3.13965 -0.00000 0.00004 -0.00023 -0.00019 3.13946 D67 -3.13960 -0.00000 0.00008 -0.00021 -0.00013 -3.13973 D68 -0.00204 -0.00000 -0.00010 -0.00006 -0.00016 -0.00220 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017571 0.001800 NO RMS Displacement 0.004599 0.001200 NO Predicted change in Energy=-6.367493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139116 -0.089941 0.008945 2 6 0 0.026496 0.010939 1.348346 3 6 0 1.286405 -0.010855 2.075718 4 6 0 2.529135 0.090353 1.549430 5 6 0 3.801663 0.041519 2.269477 6 6 0 4.990886 0.304780 1.562084 7 6 0 6.231834 0.280174 2.194640 8 6 0 6.317279 -0.011777 3.556568 9 6 0 5.148107 -0.281763 4.275212 10 6 0 3.909523 -0.258744 3.642946 11 1 0 3.016998 -0.485054 4.218794 12 1 0 5.204571 -0.516917 5.334961 13 1 0 7.283003 -0.033576 4.054030 14 1 0 7.132463 0.489084 1.623210 15 1 0 4.932060 0.535052 0.500626 16 1 0 2.624146 0.247029 0.475318 17 6 0 -1.398975 -0.041267 -0.733053 18 6 0 -2.642410 0.258898 -0.139792 19 6 0 -3.809263 0.281586 -0.896325 20 6 0 -3.771436 0.011396 -2.268136 21 6 0 -2.549183 -0.280384 -2.875055 22 6 0 -1.380908 -0.304664 -2.116619 23 1 0 -0.432204 -0.534860 -2.596356 24 1 0 -2.504570 -0.489458 -3.940703 25 1 0 -4.685116 0.032930 -2.855748 26 1 0 -4.755302 0.516676 -0.415393 27 1 0 -2.694905 0.485435 0.921033 28 1 0 0.743602 -0.246283 -0.610462 29 1 0 -0.858019 0.109481 1.975521 30 1 0 1.185576 -0.109788 3.155285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353366 0.000000 3 C 2.511954 1.454962 0.000000 4 C 3.086286 2.511960 1.353366 0.000000 5 C 4.545000 3.886039 2.523253 1.462936 0.000000 6 C 5.374474 4.977670 3.753215 2.471105 1.408533 7 C 6.745610 6.268566 4.955412 3.763285 2.443008 8 C 7.367278 6.667137 5.244294 4.288249 2.826264 9 C 6.796511 5.906194 4.452405 3.798339 2.437293 10 C 5.442972 4.518387 3.065682 2.531828 1.410039 11 H 5.276363 4.174756 2.795102 2.773916 2.166290 12 H 7.556702 6.556234 5.121601 4.675146 3.417191 13 H 8.453031 7.744650 6.314541 5.374723 3.912799 14 H 7.471077 7.127338 5.884820 4.621154 3.422311 15 H 5.133146 5.005785 4.008707 2.659285 2.156434 16 H 2.822529 2.750582 2.101745 1.089628 2.155873 17 C 1.462933 2.523275 3.886050 4.545008 6.005720 18 C 2.531856 3.065795 4.518500 5.443046 6.883161 19 C 3.798358 4.452510 5.906301 6.796585 8.246583 20 C 4.288253 5.244352 6.667181 7.367308 8.828514 21 C 3.763263 4.955412 6.268535 6.745578 8.179431 22 C 2.471068 3.753182 4.977607 5.374419 6.798288 23 H 2.659219 4.008612 5.005643 5.133026 6.475660 24 H 4.621115 5.884788 7.127262 7.471005 8.866614 25 H 5.374726 6.314600 7.744697 8.453065 9.914304 26 H 4.675170 5.121732 6.556382 7.556805 8.980866 27 H 2.773990 2.795311 4.174977 5.276511 6.649869 28 H 1.089632 2.101745 2.750567 2.822513 4.210536 29 H 2.103333 1.088773 2.150134 3.413903 4.669439 30 H 3.413892 2.150132 1.088770 2.103325 2.766127 6 7 8 9 10 6 C 0.000000 7 C 1.393085 0.000000 8 C 2.416091 1.395487 0.000000 9 C 2.780255 2.412264 1.398680 0.000000 10 C 2.411824 2.789471 2.421930 1.390820 0.000000 11 H 3.402672 3.875299 3.399175 2.141527 1.086010 12 H 3.867227 3.398858 2.157769 1.086993 2.146326 13 H 3.402658 2.158871 1.086538 2.160624 3.405885 14 H 2.150362 1.086880 2.157141 3.400733 3.876329 15 H 1.087740 2.150363 3.399506 3.867993 3.398510 16 H 2.604967 3.996571 4.816671 4.592297 3.455701 17 C 6.798362 8.179484 8.828494 8.246505 6.883082 18 C 7.820850 9.176178 9.695998 8.970883 7.583198 19 C 9.137118 10.506079 11.066218 10.358409 8.970875 20 C 9.567389 10.956917 11.649459 11.066146 9.695927 21 C 8.768310 10.154915 10.956828 10.505932 9.176040 22 C 7.382685 8.768286 9.567284 9.136962 7.820701 23 H 6.885312 8.247868 9.148093 8.855641 7.606295 24 H 9.332381 10.703249 11.587160 11.229776 9.935067 25 H 10.640308 12.031100 12.734697 12.150799 10.778958 26 H 9.947034 11.295369 11.775305 10.987120 9.599510 27 H 7.714595 9.019473 9.402805 8.564576 7.181998 28 H 4.802400 6.185988 6.963118 6.578050 5.302329 29 H 5.866751 7.095292 7.348423 6.443230 5.064125 30 H 4.146148 5.151663 5.148303 4.121343 2.771262 11 12 13 14 15 11 H 0.000000 12 H 2.456078 0.000000 13 H 4.292991 2.488831 0.000000 14 H 4.962162 4.301848 2.490927 0.000000 15 H 4.304980 4.954967 4.298483 2.470645 0.000000 16 H 3.834565 5.555028 5.881400 4.658452 2.325954 17 C 6.649704 8.980750 9.914281 8.866718 6.475809 18 C 7.181897 9.599476 10.779031 9.935256 7.606510 19 C 8.564463 10.987072 12.150872 11.229982 8.855870 20 C 9.402636 11.775181 12.734693 11.587311 9.148283 21 C 9.019255 11.295177 12.031003 10.703306 8.247979 22 C 7.714375 9.946840 10.640195 9.332409 6.885394 23 H 7.638439 9.730331 10.198202 8.722235 6.285804 24 H 9.852164 12.061076 12.645955 11.170814 8.722298 25 H 10.470913 12.852858 13.819744 12.646119 10.198404 26 H 9.104274 11.547033 12.852988 12.061328 9.730591 27 H 6.666552 9.104351 10.471088 9.852423 7.638704 28 H 5.342945 7.437845 8.035328 6.807908 4.403201 29 H 4.516803 6.959398 8.403387 8.007249 5.990112 30 H 2.150811 4.590106 6.163779 6.170201 4.636721 16 17 18 19 20 16 H 0.000000 17 C 4.210555 0.000000 18 C 5.302369 1.410032 0.000000 19 C 6.578096 2.437289 1.390828 0.000000 20 C 6.963155 2.826274 2.421941 1.398677 0.000000 21 C 6.185993 2.443016 2.789476 2.412257 1.395489 22 C 4.802391 1.408531 2.411811 2.780236 2.416087 23 H 4.403159 2.156427 3.398495 3.867973 3.399499 24 H 6.807891 3.422314 3.876333 3.400730 2.157148 25 H 8.035369 3.912808 3.405895 2.160622 1.086538 26 H 7.437898 3.417183 2.146326 1.086993 2.157766 27 H 5.343015 2.166300 1.086014 2.141527 3.399181 28 H 2.226819 2.155851 3.455693 4.592269 4.816622 29 H 3.794074 2.766176 2.771448 4.121524 5.148421 30 H 3.062519 4.669451 5.064281 6.443379 7.348479 21 22 23 24 25 21 C 0.000000 22 C 1.393084 0.000000 23 H 2.150357 1.087739 0.000000 24 H 1.086880 2.150360 2.470634 0.000000 25 H 2.158877 3.402657 4.298480 2.490943 0.000000 26 H 3.398853 3.867209 4.954947 4.301850 2.488828 27 H 3.875307 3.402672 4.304979 4.962169 4.292992 28 H 3.996496 2.604891 2.325848 4.658354 5.881348 29 H 5.151710 4.146147 4.636653 6.170216 6.163902 30 H 7.095247 5.866667 5.989930 8.007145 8.403446 26 27 28 29 30 26 H 0.000000 27 H 2.456063 0.000000 28 H 5.555007 3.834608 0.000000 29 H 4.590326 2.151147 3.062526 0.000000 30 H 6.959614 4.517112 3.794050 2.369853 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3407670 0.1527270 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 873.5753379421 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000076 0.000096 -0.000134 Rot= 1.000000 -0.000009 -0.000000 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) = -618.111155864 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010139 -0.000493734 0.000042190 2 6 0.000052732 0.001021639 -0.000012718 3 6 -0.000015013 -0.001022482 -0.000053110 4 6 -0.000031636 0.000493731 0.000030752 5 6 0.000023766 0.000042214 0.000024141 6 6 -0.000008636 -0.000016804 -0.000005507 7 6 -0.000002820 0.000011802 -0.000001704 8 6 -0.000005241 -0.000004168 0.000004390 9 6 0.000005776 -0.000000652 0.000004094 10 6 -0.000006106 -0.000014191 0.000006274 11 1 0.000004189 -0.000003149 -0.000006480 12 1 0.000000532 0.000001015 -0.000000723 13 1 0.000001685 0.000001761 -0.000001791 14 1 0.000001316 -0.000001647 0.000001882 15 1 0.000000067 -0.000002957 -0.000001042 16 1 0.000006791 -0.000020966 -0.000002313 17 6 -0.000033404 -0.000041698 -0.000009648 18 6 -0.000004283 0.000013718 0.000009378 19 6 -0.000006712 0.000000151 -0.000002750 20 6 0.000000031 0.000004783 0.000006957 21 6 0.000002507 -0.000011591 0.000001297 22 6 0.000010174 0.000016663 0.000004848 23 1 0.000001101 0.000004005 -0.000000657 24 1 -0.000002425 0.000003086 -0.000000572 25 1 0.000000667 -0.000001869 -0.000002559 26 1 0.000000217 -0.000001872 -0.000000914 27 1 0.000004496 0.000001620 -0.000006925 28 1 -0.000001416 0.000022083 -0.000006898 29 1 0.000000079 0.000016837 -0.000013521 30 1 0.000011703 -0.000017329 -0.000006369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022482 RMS 0.000169854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484313 RMS 0.000057488 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 2 out of 31 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= -6.38D-07 DEPred=-6.37D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.32D-02 DXMaxT set to 9.26D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00140 0.00237 0.01274 0.01285 0.01479 Eigenvalues --- 0.01631 0.01761 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01780 Eigenvalues --- 0.01816 0.01817 0.02105 0.02336 0.02611 Eigenvalues --- 0.03292 0.14023 0.15730 0.15915 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16035 0.16093 Eigenvalues --- 0.19216 0.21520 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22005 0.22195 0.22999 0.23461 Eigenvalues --- 0.25000 0.25559 0.28519 0.28942 0.32094 Eigenvalues --- 0.34802 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34826 0.34838 0.34881 0.35447 0.38223 Eigenvalues --- 0.38300 0.38560 0.39343 0.41550 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41858 0.43086 Eigenvalues --- 0.49193 0.64754 0.664541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.54908457D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06561 -0.01974 -0.06854 0.00995 0.01272 Iteration 1 RMS(Cart)= 0.00081496 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000035 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 2.55749 0.00001 0.00003 -0.00002 0.00001 2.55750 R2 2.76454 0.00002 0.00001 0.00009 0.00011 2.76465 R3 2.05911 -0.00000 0.00001 -0.00000 0.00001 2.05911 R4 2.74948 -0.00001 -0.00001 -0.00005 -0.00006 2.74942 R5 2.05748 -0.00001 -0.00000 -0.00002 -0.00002 2.05746 R6 2.55749 0.00001 0.00003 -0.00002 0.00001 2.55750 R7 2.05748 -0.00001 -0.00000 -0.00001 -0.00002 2.05746 R8 2.76455 0.00002 0.00001 0.00009 0.00011 2.76465 R9 2.05910 -0.00000 0.00001 -0.00000 0.00001 2.05911 R10 2.66174 -0.00001 0.00000 -0.00003 -0.00003 2.66172 R11 2.66459 0.00001 0.00000 0.00001 0.00002 2.66460 R12 2.63255 0.00000 -0.00000 0.00000 0.00000 2.63255 R13 2.05553 0.00000 -0.00000 0.00000 0.00000 2.05553 R14 2.63709 0.00000 0.00000 0.00001 0.00001 2.63710 R15 2.05391 -0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64312 -0.00000 -0.00001 -0.00000 -0.00001 2.64311 R17 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R18 2.62827 0.00000 0.00001 0.00000 0.00001 2.62828 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R20 2.05226 -0.00001 -0.00000 -0.00002 -0.00002 2.05224 R21 2.66457 0.00001 0.00000 0.00001 0.00002 2.66459 R22 2.66174 -0.00001 0.00000 -0.00003 -0.00003 2.66171 R23 2.62828 0.00000 0.00001 0.00000 0.00001 2.62830 R24 2.05227 -0.00001 -0.00000 -0.00002 -0.00002 2.05225 R25 2.64312 -0.00000 -0.00001 -0.00000 -0.00001 2.64311 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.63709 0.00000 0.00000 0.00001 0.00001 2.63710 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63255 0.00000 -0.00000 0.00000 0.00000 2.63255 R30 2.05390 -0.00000 -0.00000 0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.22040 -0.00002 -0.00006 -0.00005 -0.00011 2.22029 A2 2.06480 0.00002 0.00007 0.00005 0.00012 2.06492 A3 1.99776 0.00000 -0.00001 0.00000 -0.00000 1.99776 A4 2.21382 0.00003 0.00010 0.00005 0.00015 2.21397 A5 2.06852 -0.00003 -0.00009 -0.00006 -0.00015 2.06837 A6 2.00079 -0.00000 -0.00001 0.00001 0.00000 2.00079 A7 2.21383 0.00003 0.00010 0.00005 0.00015 2.21398 A8 2.00079 -0.00000 -0.00001 0.00001 0.00000 2.00079 A9 2.06851 -0.00003 -0.00009 -0.00007 -0.00016 2.06836 A10 2.22036 -0.00002 -0.00006 -0.00006 -0.00011 2.22025 A11 2.06480 0.00002 0.00007 0.00005 0.00012 2.06492 A12 1.99779 0.00000 -0.00001 0.00000 -0.00000 1.99779 A13 2.07257 -0.00001 0.00004 -0.00006 -0.00002 2.07255 A14 2.15685 0.00000 -0.00004 0.00004 0.00000 2.15685 A15 2.05377 0.00000 0.00000 0.00002 0.00002 2.05379 A16 2.11853 -0.00000 -0.00001 -0.00001 -0.00002 2.11851 A17 2.07601 0.00000 0.00000 0.00001 0.00001 2.07602 A18 2.08864 0.00000 0.00001 0.00001 0.00001 2.08866 A19 2.09600 0.00000 0.00000 0.00000 0.00001 2.09601 A20 2.08981 0.00000 0.00000 0.00001 0.00002 2.08982 A21 2.09738 -0.00000 -0.00001 -0.00002 -0.00002 2.09736 A22 2.08363 0.00000 0.00000 0.00001 0.00001 2.08364 A23 2.10070 -0.00000 -0.00000 -0.00002 -0.00003 2.10067 A24 2.09885 0.00000 -0.00000 0.00001 0.00001 2.09886 A25 2.10325 -0.00000 -0.00001 -0.00001 -0.00002 2.10323 A26 2.09354 0.00000 -0.00000 0.00001 0.00000 2.09355 A27 2.08638 0.00000 0.00001 0.00001 0.00002 2.08640 A28 2.11117 -0.00000 0.00000 -0.00001 -0.00001 2.11116 A29 2.09209 -0.00000 -0.00003 0.00001 -0.00002 2.09207 A30 2.07989 0.00000 0.00003 -0.00000 0.00002 2.07991 A31 2.15690 0.00000 -0.00004 0.00004 -0.00000 2.15690 A32 2.07252 -0.00001 0.00004 -0.00006 -0.00003 2.07250 A33 2.05376 0.00001 0.00000 0.00002 0.00003 2.05379 A34 2.11116 -0.00000 0.00000 -0.00001 -0.00001 2.11116 A35 2.09211 -0.00000 -0.00003 0.00000 -0.00003 2.09208 A36 2.07987 0.00000 0.00003 0.00001 0.00003 2.07991 A37 2.10326 -0.00000 -0.00001 -0.00002 -0.00002 2.10324 A38 2.08637 0.00000 0.00001 0.00001 0.00002 2.08639 A39 2.09354 0.00000 -0.00000 0.00001 0.00000 2.09355 A40 2.08362 0.00000 0.00000 0.00001 0.00002 2.08364 A41 2.09885 0.00000 -0.00000 0.00001 0.00001 2.09886 A42 2.10071 -0.00000 -0.00000 -0.00003 -0.00003 2.10068 A43 2.09599 0.00000 0.00000 0.00000 0.00001 2.09600 A44 2.09739 -0.00000 -0.00001 -0.00002 -0.00003 2.09736 A45 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 A46 2.11854 -0.00000 -0.00001 -0.00002 -0.00002 2.11852 A47 2.07600 0.00000 0.00000 0.00001 0.00001 2.07601 A48 2.08864 0.00000 0.00001 0.00001 0.00001 2.08865 D1 -3.11760 -0.00013 0.00002 -0.00059 -0.00057 -3.11817 D2 0.03612 0.00011 -0.00021 -0.00026 -0.00047 0.03564 D3 0.04863 -0.00014 -0.00037 -0.00054 -0.00090 0.04773 D4 -3.08083 0.00011 -0.00060 -0.00021 -0.00081 -3.08164 D5 0.11652 0.00000 -0.00027 0.00037 0.00010 0.11661 D6 -3.02703 -0.00001 -0.00016 -0.00017 -0.00034 -3.02736 D7 -3.04891 0.00001 0.00011 0.00032 0.00042 -3.04849 D8 0.09073 -0.00000 0.00021 -0.00022 -0.00001 0.09072 D9 0.20944 0.00048 0.00000 0.00000 0.00000 0.20944 D10 -2.94378 0.00025 0.00023 -0.00031 -0.00008 -2.94386 D11 -2.94388 0.00025 0.00022 -0.00032 -0.00009 -2.94397 D12 0.18609 0.00001 0.00045 -0.00063 -0.00017 0.18591 D13 -3.11747 -0.00013 0.00004 -0.00057 -0.00053 -3.11800 D14 0.04867 -0.00014 -0.00036 -0.00051 -0.00087 0.04780 D15 0.03616 0.00011 -0.00020 -0.00024 -0.00044 0.03571 D16 -3.08089 0.00011 -0.00060 -0.00019 -0.00079 -3.08168 D17 -3.02746 -0.00001 -0.00014 -0.00019 -0.00033 -3.02779 D18 0.11613 0.00000 -0.00024 0.00036 0.00012 0.11626 D19 0.09039 -0.00000 0.00024 -0.00024 0.00000 0.09039 D20 -3.04920 0.00001 0.00015 0.00031 0.00045 -3.04875 D21 3.13551 -0.00000 -0.00014 0.00015 0.00000 3.13552 D22 -0.00213 0.00000 -0.00011 0.00020 0.00009 -0.00204 D23 -0.00796 -0.00001 -0.00005 -0.00037 -0.00042 -0.00838 D24 3.13759 -0.00001 -0.00003 -0.00031 -0.00034 3.13725 D25 -3.13423 -0.00000 0.00013 -0.00024 -0.00010 -3.13433 D26 0.01722 -0.00000 0.00027 -0.00044 -0.00017 0.01704 D27 0.00934 0.00001 0.00004 0.00030 0.00034 0.00969 D28 -3.12240 0.00001 0.00017 0.00010 0.00027 -3.12212 D29 0.00191 0.00000 0.00002 0.00023 0.00025 0.00215 D30 -3.13980 0.00000 0.00001 0.00007 0.00008 -3.13972 D31 3.13952 0.00000 -0.00001 0.00017 0.00016 3.13968 D32 -0.00219 -0.00000 -0.00001 0.00001 -0.00000 -0.00219 D33 0.00299 0.00000 0.00004 -0.00002 0.00002 0.00300 D34 3.14003 -0.00000 0.00000 0.00001 0.00001 3.14004 D35 -3.13849 0.00000 0.00004 0.00014 0.00018 -3.13831 D36 -0.00145 0.00000 0.00001 0.00017 0.00018 -0.00127 D37 -0.00158 -0.00000 -0.00005 -0.00004 -0.00009 -0.00167 D38 3.13434 -0.00000 -0.00007 0.00005 -0.00002 3.13432 D39 -3.13863 -0.00000 -0.00002 -0.00007 -0.00008 -3.13872 D40 -0.00271 -0.00000 -0.00004 0.00003 -0.00001 -0.00272 D41 -0.00474 -0.00000 0.00001 -0.00011 -0.00010 -0.00484 D42 3.12707 -0.00000 -0.00012 0.00009 -0.00003 3.12704 D43 -3.14069 -0.00000 0.00003 -0.00020 -0.00017 -3.14085 D44 -0.00888 -0.00000 -0.00010 0.00000 -0.00010 -0.00897 D45 -3.13409 -0.00000 0.00015 -0.00026 -0.00010 -3.13419 D46 0.01740 -0.00000 0.00029 -0.00046 -0.00018 0.01722 D47 0.00943 0.00001 0.00005 0.00028 0.00033 0.00976 D48 -3.12226 0.00001 0.00018 0.00007 0.00026 -3.12201 D49 3.13538 -0.00000 -0.00016 0.00016 0.00001 3.13539 D50 -0.00217 0.00000 -0.00012 0.00020 0.00008 -0.00209 D51 -0.00804 -0.00001 -0.00006 -0.00035 -0.00040 -0.00845 D52 3.13758 -0.00001 -0.00002 -0.00031 -0.00033 3.13726 D53 -0.00477 -0.00000 0.00001 -0.00010 -0.00009 -0.00486 D54 -3.14068 -0.00000 0.00003 -0.00019 -0.00016 -3.14084 D55 3.12700 -0.00000 -0.00013 0.00011 -0.00002 3.12698 D56 -0.00892 -0.00000 -0.00010 0.00001 -0.00009 -0.00901 D57 -0.00162 -0.00000 -0.00005 -0.00003 -0.00008 -0.00170 D58 -3.13864 -0.00000 -0.00002 -0.00007 -0.00009 -3.13873 D59 3.13427 -0.00000 -0.00008 0.00007 -0.00001 3.13426 D60 -0.00275 -0.00000 -0.00004 0.00003 -0.00002 -0.00277 D61 0.00303 0.00000 0.00004 -0.00003 0.00001 0.00303 D62 -3.13850 0.00000 0.00004 0.00015 0.00018 -3.13831 D63 3.14005 -0.00000 0.00001 0.00001 0.00002 3.14006 D64 -0.00148 0.00000 0.00001 0.00019 0.00019 -0.00129 D65 0.00193 0.00000 0.00001 0.00023 0.00024 0.00217 D66 3.13946 0.00000 -0.00002 0.00019 0.00017 3.13963 D67 -3.13973 0.00000 0.00002 0.00005 0.00007 -3.13966 D68 -0.00220 -0.00000 -0.00002 0.00001 -0.00001 -0.00221 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002516 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-7.686025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138954 -0.089591 0.008325 2 6 0 0.026879 0.011131 1.347717 3 6 0 1.286756 -0.010946 2.075071 4 6 0 2.529591 0.090074 1.548979 5 6 0 3.801950 0.041522 2.269459 6 6 0 4.991393 0.304115 1.562213 7 6 0 6.232155 0.279734 2.195144 8 6 0 6.317198 -0.011601 3.557234 9 6 0 5.147823 -0.281222 4.275676 10 6 0 3.909410 -0.258344 3.643055 11 1 0 3.016704 -0.484381 4.218708 12 1 0 5.203985 -0.515911 5.335543 13 1 0 7.282791 -0.033203 4.054959 14 1 0 7.132987 0.488184 1.623864 15 1 0 4.932891 0.533756 0.500600 16 1 0 2.624944 0.246006 0.474787 17 6 0 -1.399104 -0.041246 -0.733312 18 6 0 -2.642461 0.258476 -0.139637 19 6 0 -3.809536 0.280984 -0.895845 20 6 0 -3.771972 0.011157 -2.267729 21 6 0 -2.549773 -0.279979 -2.875078 22 6 0 -1.381265 -0.303991 -2.116990 23 1 0 -0.432580 -0.533529 -2.597082 24 1 0 -2.505388 -0.488591 -3.940826 25 1 0 -4.685816 0.032458 -2.855098 26 1 0 -4.755535 0.515578 -0.414595 27 1 0 -2.694695 0.484733 0.921249 28 1 0 0.743667 -0.245182 -0.611414 29 1 0 -0.857617 0.109682 1.974898 30 1 0 1.185910 -0.109872 3.154627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353372 0.000000 3 C 2.512026 1.454931 0.000000 4 C 3.086588 2.512032 1.353372 0.000000 5 C 4.545398 3.886090 2.523240 1.462992 0.000000 6 C 5.374945 4.977776 3.753215 2.471125 1.408519 7 C 6.746081 6.268631 4.955389 3.763307 2.442983 8 C 7.367681 6.667128 5.244249 4.288285 2.826245 9 C 6.796839 5.906140 4.452364 3.798404 2.437303 10 C 5.443252 4.518323 3.065631 2.531886 1.410048 11 H 5.276492 4.174587 2.795003 2.773938 2.166278 12 H 7.556983 6.556139 5.121557 4.675218 3.417207 13 H 8.453445 7.744636 6.314498 5.374760 3.912781 14 H 7.471607 7.127454 5.884822 4.621185 3.422295 15 H 5.133664 5.005966 4.008735 2.659286 2.156428 16 H 2.823002 2.750839 2.101828 1.089632 2.155923 17 C 1.462991 2.523262 3.886101 4.545409 6.006201 18 C 2.531914 3.065742 4.518437 5.443336 6.883403 19 C 3.798423 4.452467 5.906247 6.796921 8.246890 20 C 4.288285 5.244303 6.667168 7.367712 8.829003 21 C 3.763284 4.955389 6.268597 6.746048 8.180098 22 C 2.471087 3.753181 4.977710 5.374888 6.798973 23 H 2.659218 4.008640 5.005819 5.133533 6.476507 24 H 4.621147 5.884792 7.127378 7.471534 8.867421 25 H 5.374760 6.314555 7.744680 8.453479 9.914804 26 H 4.675245 5.121689 6.556291 7.557099 8.981059 27 H 2.774003 2.795199 4.174801 5.276644 6.649850 28 H 1.089635 2.101827 2.750821 2.822981 4.211261 29 H 2.103235 1.088762 2.150099 3.413938 4.669366 30 H 3.413927 2.150098 1.088760 2.103227 2.765883 6 7 8 9 10 6 C 0.000000 7 C 1.393085 0.000000 8 C 2.416100 1.395491 0.000000 9 C 2.780283 2.412273 1.398676 0.000000 10 C 2.411836 2.789466 2.421919 1.390827 0.000000 11 H 3.402659 3.875282 3.399166 2.141538 1.085999 12 H 3.867254 3.398866 2.157767 1.086991 2.146341 13 H 3.402656 2.158860 1.086540 2.160630 3.405885 14 H 2.150373 1.086881 2.157131 3.400731 3.876323 15 H 1.087741 2.150371 3.399519 3.868021 3.398523 16 H 2.604987 3.996591 4.816698 4.592347 3.455741 17 C 6.799057 8.180159 8.828985 8.246806 6.883316 18 C 7.821388 9.176626 9.696148 8.970774 7.583065 19 C 9.137775 10.506654 11.066447 10.358329 8.970764 20 C 9.568221 10.957734 11.649981 11.066363 9.696062 21 C 8.769259 10.155920 10.957638 10.506487 9.176469 22 C 7.383570 8.769231 9.568105 9.137598 7.821218 23 H 6.886281 8.248971 9.149181 8.856600 7.607096 24 H 9.333464 10.704443 11.588202 11.230563 9.935688 25 H 10.641185 12.031965 12.735237 12.151000 10.779076 26 H 9.947618 11.295827 11.775345 10.986812 9.599206 27 H 7.714883 9.019617 9.402605 8.564109 7.181546 28 H 4.803078 6.186745 6.963938 6.578871 5.303075 29 H 5.866774 7.095231 7.348229 6.442957 5.063866 30 H 4.145946 5.151407 5.147996 4.121027 2.770930 11 12 13 14 15 11 H 0.000000 12 H 2.456117 0.000000 13 H 4.293003 2.488843 0.000000 14 H 4.962145 4.301839 2.490885 0.000000 15 H 4.304963 4.954995 4.298482 2.470672 0.000000 16 H 3.834565 5.555081 5.881423 4.658485 2.325959 17 C 6.649679 8.980929 9.914783 8.867534 6.476676 18 C 7.181445 9.599166 10.779163 9.935898 7.607341 19 C 8.563993 10.986755 12.151086 11.230791 8.856860 20 C 9.402422 11.775200 12.735232 11.588364 9.149393 21 C 9.019382 11.295606 12.031859 10.704504 8.249098 22 C 7.714645 9.947396 10.641060 9.333489 6.886375 23 H 7.639042 9.731275 10.199359 8.723422 6.286732 24 H 9.852487 12.061765 12.647071 11.172203 8.723499 25 H 10.470658 12.852839 13.820303 12.647248 10.199585 26 H 9.103577 11.546432 12.852991 12.062049 9.731573 27 H 6.665771 9.103649 10.470847 9.852767 7.639333 28 H 5.343593 7.438684 8.036176 6.808649 4.403739 29 H 4.516410 6.959046 8.403173 8.007262 5.990274 30 H 2.150426 4.589791 6.163476 6.169978 4.636592 16 17 18 19 20 16 H 0.000000 17 C 4.211292 0.000000 18 C 5.303133 1.410042 0.000000 19 C 6.578934 2.437299 1.390834 0.000000 20 C 6.963984 2.826249 2.421928 1.398673 0.000000 21 C 6.186756 2.442989 2.789473 2.412269 1.395493 22 C 4.803073 1.408517 2.411827 2.780268 2.416096 23 H 4.403692 2.156421 3.398511 3.868005 3.399513 24 H 6.808639 3.422298 3.876329 3.400729 2.157136 25 H 8.036227 3.912784 3.405894 2.160627 1.086539 26 H 7.438759 3.417201 2.146343 1.086992 2.157764 27 H 5.343676 2.166283 1.086002 2.141544 3.399174 28 H 2.227173 2.155903 3.455735 4.592320 4.816646 29 H 3.794358 2.765934 2.771113 4.121205 5.148112 30 H 3.062517 4.669377 5.064019 6.443103 7.348278 21 22 23 24 25 21 C 0.000000 22 C 1.393085 0.000000 23 H 2.150367 1.087740 0.000000 24 H 1.086880 2.150373 2.470668 0.000000 25 H 2.158864 3.402654 4.298480 2.490896 0.000000 26 H 3.398863 3.867240 4.954979 4.301839 2.488839 27 H 3.875291 3.402658 4.304959 4.962153 4.293007 28 H 3.996515 2.604910 2.325850 4.658389 5.881368 29 H 5.151456 4.145948 4.636526 6.169997 6.163598 30 H 7.095182 5.866688 5.990088 8.007157 8.403227 26 27 28 29 30 26 H 0.000000 27 H 2.456113 0.000000 28 H 5.555062 3.834601 0.000000 29 H 4.590010 2.150743 3.062523 0.000000 30 H 6.959261 4.516706 3.794332 2.369804 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3413048 0.1527124 0.1441827 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5636853577 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000004 -0.000001 -0.000009 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) = -618.111155928 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032299 -0.000468093 0.000040211 2 6 0.000034052 0.000993006 -0.000042768 3 6 0.000019957 -0.000993462 -0.000051122 4 6 -0.000018649 0.000468277 0.000048037 5 6 -0.000001686 -0.000017001 0.000000534 6 6 -0.000003774 0.000005461 -0.000000018 7 6 0.000001542 -0.000002927 -0.000000272 8 6 -0.000000042 0.000001972 -0.000000551 9 6 -0.000002517 0.000004225 -0.000000277 10 6 0.000000599 0.000008532 -0.000000806 11 1 0.000000870 -0.000001172 0.000001175 12 1 -0.000000081 -0.000003404 -0.000001148 13 1 0.000000310 -0.000000047 -0.000000834 14 1 0.000000131 0.000001102 0.000000895 15 1 0.000000191 0.000002110 0.000000799 16 1 0.000001926 0.000003740 0.000003272 17 6 0.000000374 0.000016646 0.000001724 18 6 0.000000070 -0.000008781 -0.000001204 19 6 0.000001680 -0.000004768 0.000002413 20 6 0.000000673 -0.000002251 -0.000000422 21 6 -0.000000547 0.000003900 -0.000001718 22 6 0.000002393 -0.000004438 0.000003178 23 1 -0.000000679 -0.000001100 0.000000095 24 1 -0.000000814 -0.000000138 0.000000153 25 1 0.000000593 0.000000305 -0.000000794 26 1 0.000000913 0.000002498 -0.000000475 27 1 -0.000001504 0.000000124 0.000000004 28 1 -0.000003706 -0.000003353 -0.000000153 29 1 0.000000146 -0.000001787 0.000000209 30 1 -0.000000123 0.000000821 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993462 RMS 0.000164105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476536 RMS 0.000056095 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 2 out of 31 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= -6.41D-08 DEPred=-7.69D-08 R= 8.34D-01 Trust test= 8.34D-01 RLast= 2.49D-03 DXMaxT set to 9.26D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00237 0.01273 0.01283 0.01475 Eigenvalues --- 0.01722 0.01755 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01816 Eigenvalues --- 0.01817 0.01846 0.02173 0.02509 0.02600 Eigenvalues --- 0.03292 0.14080 0.15571 0.15930 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16029 0.16092 Eigenvalues --- 0.19277 0.21266 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22008 0.22239 0.22976 0.23461 Eigenvalues --- 0.25000 0.25645 0.28519 0.29214 0.32070 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34833 0.34838 0.34897 0.35429 0.38223 Eigenvalues --- 0.38314 0.38560 0.39345 0.41576 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41858 0.43098 Eigenvalues --- 0.49217 0.64755 0.665041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.96349392D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78946 0.26869 -0.04930 -0.02186 0.01602 RFO-DIIS coefs: -0.00299 Iteration 1 RMS(Cart)= 0.00008474 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 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 2.55750 -0.00000 0.00001 -0.00002 -0.00001 2.55749 R2 2.76465 -0.00000 -0.00000 -0.00001 -0.00001 2.76464 R3 2.05911 -0.00000 0.00000 -0.00001 -0.00001 2.05911 R4 2.74942 0.00001 0.00000 0.00002 0.00002 2.74944 R5 2.05746 -0.00000 0.00000 -0.00000 0.00000 2.05746 R6 2.55750 -0.00000 0.00001 -0.00001 -0.00001 2.55749 R7 2.05746 -0.00000 0.00000 -0.00000 0.00000 2.05746 R8 2.76465 -0.00000 -0.00000 -0.00001 -0.00001 2.76464 R9 2.05911 -0.00000 0.00000 -0.00001 -0.00001 2.05910 R10 2.66172 -0.00000 0.00000 -0.00001 -0.00000 2.66171 R11 2.66460 -0.00000 -0.00000 -0.00000 -0.00001 2.66460 R12 2.63255 0.00000 -0.00000 0.00000 0.00000 2.63255 R13 2.05553 -0.00000 -0.00000 0.00000 -0.00000 2.05553 R14 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R15 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64311 0.00000 -0.00000 0.00001 0.00000 2.64312 R17 2.05326 -0.00000 -0.00000 0.00000 0.00000 2.05326 R18 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R20 2.05224 0.00000 0.00000 -0.00000 0.00000 2.05224 R21 2.66459 -0.00000 -0.00000 -0.00000 -0.00001 2.66459 R22 2.66171 -0.00000 0.00000 -0.00001 -0.00000 2.66171 R23 2.62830 -0.00000 0.00000 -0.00000 -0.00000 2.62829 R24 2.05225 0.00000 0.00000 -0.00000 0.00000 2.05225 R25 2.64311 0.00000 -0.00000 0.00001 0.00000 2.64311 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 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 2.63255 0.00000 -0.00000 0.00000 0.00000 2.63255 R30 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R31 2.05553 -0.00000 -0.00000 -0.00000 -0.00000 2.05553 A1 2.22029 0.00000 -0.00000 0.00001 0.00001 2.22030 A2 2.06492 0.00000 -0.00000 0.00001 0.00001 2.06492 A3 1.99776 -0.00000 0.00000 -0.00002 -0.00002 1.99774 A4 2.21397 0.00000 0.00000 0.00002 0.00002 2.21398 A5 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06836 A6 2.00079 -0.00000 -0.00000 -0.00001 -0.00001 2.00078 A7 2.21398 0.00000 0.00000 0.00002 0.00002 2.21400 A8 2.00079 -0.00000 -0.00000 -0.00001 -0.00001 2.00078 A9 2.06836 -0.00000 0.00000 -0.00001 -0.00000 2.06835 A10 2.22025 0.00000 -0.00000 0.00001 0.00001 2.22026 A11 2.06492 0.00000 -0.00000 0.00001 0.00001 2.06493 A12 1.99779 -0.00000 0.00000 -0.00002 -0.00002 1.99777 A13 2.07255 -0.00001 0.00001 -0.00004 -0.00002 2.07252 A14 2.15685 0.00001 -0.00001 0.00003 0.00002 2.15687 A15 2.05379 0.00000 -0.00000 0.00001 0.00000 2.05379 A16 2.11851 0.00000 0.00000 -0.00000 0.00000 2.11851 A17 2.07602 0.00000 -0.00000 0.00000 0.00000 2.07602 A18 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A19 2.09601 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A20 2.08982 0.00000 -0.00000 0.00001 0.00001 2.08983 A21 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A22 2.08364 -0.00000 -0.00000 0.00000 -0.00000 2.08364 A23 2.10067 -0.00000 0.00000 -0.00001 -0.00000 2.10067 A24 2.09886 0.00000 -0.00000 0.00001 0.00000 2.09887 A25 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A26 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A27 2.08640 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A28 2.11116 -0.00000 0.00000 -0.00001 -0.00000 2.11116 A29 2.09207 0.00000 -0.00001 0.00002 0.00001 2.09208 A30 2.07991 -0.00000 0.00000 -0.00001 -0.00001 2.07991 A31 2.15690 0.00001 -0.00001 0.00003 0.00002 2.15692 A32 2.07250 -0.00001 0.00002 -0.00004 -0.00002 2.07248 A33 2.05379 0.00000 -0.00000 0.00001 0.00000 2.05379 A34 2.11116 -0.00000 0.00000 -0.00001 -0.00000 2.11115 A35 2.09208 0.00000 -0.00000 0.00001 0.00001 2.09209 A36 2.07991 -0.00000 0.00000 -0.00001 -0.00001 2.07990 A37 2.10324 0.00000 0.00000 0.00000 0.00000 2.10324 A38 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A39 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A40 2.08364 -0.00000 -0.00000 0.00000 0.00000 2.08364 A41 2.09886 0.00000 -0.00000 0.00001 0.00000 2.09887 A42 2.10068 -0.00000 0.00000 -0.00001 -0.00000 2.10067 A43 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A44 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A45 2.08982 0.00000 -0.00000 0.00001 0.00001 2.08983 A46 2.11852 0.00000 0.00000 -0.00000 0.00000 2.11852 A47 2.07601 0.00000 -0.00000 0.00000 0.00000 2.07601 A48 2.08865 -0.00000 -0.00000 -0.00000 -0.00000 2.08865 D1 -3.11817 -0.00012 -0.00000 -0.00003 -0.00003 -3.11820 D2 0.03564 0.00012 -0.00003 -0.00001 -0.00004 0.03560 D3 0.04773 -0.00012 0.00007 -0.00002 0.00005 0.04778 D4 -3.08164 0.00012 0.00005 0.00000 0.00005 -3.08160 D5 0.11661 -0.00000 -0.00016 -0.00000 -0.00016 0.11646 D6 -3.02736 0.00000 0.00001 0.00000 0.00001 -3.02735 D7 -3.04849 -0.00000 -0.00023 -0.00001 -0.00024 -3.04873 D8 0.09072 0.00000 -0.00006 -0.00001 -0.00007 0.09065 D9 0.20944 0.00048 -0.00000 0.00000 0.00000 0.20944 D10 -2.94386 0.00024 0.00002 -0.00001 0.00001 -2.94386 D11 -2.94397 0.00024 0.00002 -0.00002 0.00000 -2.94396 D12 0.18591 0.00001 0.00004 -0.00003 0.00001 0.18593 D13 -3.11800 -0.00012 -0.00001 -0.00002 -0.00003 -3.11802 D14 0.04780 -0.00012 0.00007 -0.00002 0.00005 0.04786 D15 0.03571 0.00012 -0.00003 -0.00001 -0.00004 0.03567 D16 -3.08168 0.00012 0.00005 -0.00001 0.00004 -3.08163 D17 -3.02779 0.00000 0.00001 0.00002 0.00004 -3.02775 D18 0.11626 -0.00000 -0.00015 0.00002 -0.00013 0.11612 D19 0.09039 0.00000 -0.00006 0.00002 -0.00004 0.09035 D20 -3.04875 -0.00000 -0.00023 0.00001 -0.00021 -3.04896 D21 3.13552 -0.00000 -0.00005 0.00000 -0.00005 3.13547 D22 -0.00204 -0.00000 -0.00008 0.00002 -0.00006 -0.00209 D23 -0.00838 0.00000 0.00011 0.00000 0.00011 -0.00826 D24 3.13725 0.00000 0.00008 0.00002 0.00010 3.13735 D25 -3.13433 0.00000 0.00008 -0.00002 0.00006 -3.13427 D26 0.01704 0.00000 0.00012 -0.00000 0.00011 0.01716 D27 0.00969 -0.00000 -0.00009 -0.00002 -0.00011 0.00958 D28 -3.12212 -0.00000 -0.00005 -0.00000 -0.00005 -3.12218 D29 0.00215 -0.00000 -0.00008 0.00002 -0.00006 0.00210 D30 -3.13972 -0.00000 -0.00003 -0.00000 -0.00003 -3.13975 D31 3.13968 -0.00000 -0.00005 0.00000 -0.00004 3.13964 D32 -0.00219 -0.00000 -0.00000 -0.00002 -0.00002 -0.00221 D33 0.00300 -0.00000 0.00001 -0.00003 -0.00001 0.00299 D34 3.14004 -0.00000 0.00003 -0.00005 -0.00002 3.14002 D35 -3.13831 -0.00000 -0.00003 -0.00001 -0.00004 -3.13835 D36 -0.00127 -0.00000 -0.00002 -0.00003 -0.00005 -0.00132 D37 -0.00167 0.00000 0.00001 0.00001 0.00002 -0.00165 D38 3.13432 -0.00000 0.00001 -0.00006 -0.00005 3.13427 D39 -3.13872 0.00000 -0.00001 0.00004 0.00003 -3.13869 D40 -0.00272 -0.00000 -0.00001 -0.00003 -0.00004 -0.00276 D41 -0.00484 0.00000 0.00003 0.00001 0.00004 -0.00480 D42 3.12704 -0.00000 -0.00001 -0.00000 -0.00001 3.12703 D43 -3.14085 0.00000 0.00003 0.00008 0.00011 -3.14074 D44 -0.00897 0.00000 -0.00001 0.00007 0.00006 -0.00891 D45 -3.13419 0.00000 0.00008 -0.00002 0.00007 -3.13413 D46 0.01722 0.00000 0.00012 -0.00001 0.00011 0.01734 D47 0.00976 -0.00000 -0.00008 -0.00002 -0.00010 0.00966 D48 -3.12201 -0.00000 -0.00004 -0.00001 -0.00005 -3.12206 D49 3.13539 -0.00000 -0.00005 0.00000 -0.00005 3.13534 D50 -0.00209 -0.00000 -0.00007 0.00002 -0.00006 -0.00215 D51 -0.00845 0.00000 0.00011 0.00001 0.00011 -0.00834 D52 3.13726 0.00000 0.00008 0.00002 0.00010 3.13736 D53 -0.00486 0.00000 0.00003 0.00001 0.00004 -0.00482 D54 -3.14084 0.00000 0.00003 0.00008 0.00011 -3.14073 D55 3.12698 -0.00000 -0.00001 0.00000 -0.00001 3.12697 D56 -0.00901 0.00000 -0.00001 0.00007 0.00006 -0.00895 D57 -0.00170 0.00000 0.00001 0.00001 0.00002 -0.00168 D58 -3.13873 0.00000 -0.00001 0.00004 0.00003 -3.13870 D59 3.13426 -0.00000 0.00000 -0.00006 -0.00005 3.13421 D60 -0.00277 -0.00000 -0.00001 -0.00003 -0.00004 -0.00281 D61 0.00303 -0.00000 0.00002 -0.00003 -0.00001 0.00302 D62 -3.13831 -0.00000 -0.00003 -0.00001 -0.00004 -3.13836 D63 3.14006 -0.00000 0.00003 -0.00006 -0.00003 3.14004 D64 -0.00129 -0.00000 -0.00002 -0.00004 -0.00006 -0.00134 D65 0.00217 -0.00000 -0.00007 0.00002 -0.00006 0.00212 D66 3.13963 -0.00000 -0.00005 0.00000 -0.00005 3.13958 D67 -3.13966 -0.00000 -0.00003 0.00000 -0.00003 -3.13969 D68 -0.00221 -0.00000 -0.00000 -0.00002 -0.00002 -0.00223 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-4.472870D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3534 -DE/DX = 0.0 ! ! R2 R(1,17) 1.463 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4549 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3534 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.463 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R11 R(5,10) 1.41 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3987 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3908 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.086 -DE/DX = 0.0 ! ! R21 R(17,18) 1.41 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4085 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R24 R(18,27) 1.086 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3987 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.213 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.3109 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.851 -DE/DX = 0.0 ! ! A5 A(1,2,29) 118.5087 -DE/DX = 0.0 ! ! A6 A(3,2,29) 114.637 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.8516 -DE/DX = 0.0 ! ! A8 A(2,3,30) 114.6371 -DE/DX = 0.0 ! ! A9 A(4,3,30) 118.5081 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.2109 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.3113 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.4648 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7482 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.5783 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.6733 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3814 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.947 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6712 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0923 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.738 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1697 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3839 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3597 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2559 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.506 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9514 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5418 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9608 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8666 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1703 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.5812 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7454 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.6732 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9603 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8673 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.17 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.5065 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5414 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9513 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3836 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2559 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3599 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0918 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1701 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7381 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3822 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9465 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6709 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -178.658 -DE/DX = -0.0001 ! ! D2 D(17,1,2,29) 2.0422 -DE/DX = 0.0001 ! ! D3 D(28,1,2,3) 2.7347 -DE/DX = -0.0001 ! ! D4 D(28,1,2,29) -176.5652 -DE/DX = 0.0001 ! ! D5 D(2,1,17,18) 6.6815 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -173.4552 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -174.6655 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 5.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 12.0 -DE/DX = 0.0005 ! ! D10 D(1,2,3,30) -168.671 -DE/DX = 0.0002 ! ! D11 D(29,2,3,4) -168.6769 -DE/DX = 0.0002 ! ! D12 D(29,2,3,30) 10.6521 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -178.648 -DE/DX = -0.0001 ! ! D14 D(2,3,4,16) 2.7389 -DE/DX = -0.0001 ! ! D15 D(30,3,4,5) 2.0461 -DE/DX = 0.0001 ! ! D16 D(30,3,4,16) -176.567 -DE/DX = 0.0001 ! ! D17 D(3,4,5,6) -173.4794 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 6.6609 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 5.1792 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -174.6805 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.652 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.1167 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.48 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.7513 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.5838 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.9766 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.5551 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.8845 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1235 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8926 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.8906 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1255 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.1719 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9112 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.8119 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0727 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.0958 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.5835 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.8353 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.156 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.2771 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.1664 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9577 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.5142 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.576 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 0.9868 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.5592 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.8779 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.6446 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.12 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.484 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.7515 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.2785 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.9572 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.1625 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.5162 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.0974 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.8362 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.58 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.1588 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.1737 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.8122 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.9122 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0737 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1246 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8874 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8895 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04033183 RMS(Int)= 0.01233832 Iteration 2 RMS(Cart)= 0.00272256 RMS(Int)= 0.01231484 Iteration 3 RMS(Cart)= 0.00001806 RMS(Int)= 0.01231483 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.01231483 Iteration 1 RMS(Cart)= 0.02169588 RMS(Int)= 0.00625456 Iteration 2 RMS(Cart)= 0.01110132 RMS(Int)= 0.00699102 Iteration 3 RMS(Cart)= 0.00565766 RMS(Int)= 0.00783012 Iteration 4 RMS(Cart)= 0.00287628 RMS(Int)= 0.00833953 Iteration 5 RMS(Cart)= 0.00146027 RMS(Int)= 0.00861517 Iteration 6 RMS(Cart)= 0.00074084 RMS(Int)= 0.00875891 Iteration 7 RMS(Cart)= 0.00037571 RMS(Int)= 0.00883275 Iteration 8 RMS(Cart)= 0.00019050 RMS(Int)= 0.00887042 Iteration 9 RMS(Cart)= 0.00009659 RMS(Int)= 0.00888958 Iteration 10 RMS(Cart)= 0.00004897 RMS(Int)= 0.00889931 Iteration 11 RMS(Cart)= 0.00002482 RMS(Int)= 0.00890424 Iteration 12 RMS(Cart)= 0.00001258 RMS(Int)= 0.00890675 Iteration 13 RMS(Cart)= 0.00000638 RMS(Int)= 0.00890802 Iteration 14 RMS(Cart)= 0.00000323 RMS(Int)= 0.00890866 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00890899 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00890915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140505 -0.120188 -0.005686 2 6 0 0.041908 0.049594 1.324704 3 6 0 1.299172 -0.049364 2.050542 4 6 0 2.542498 0.120693 1.543334 5 6 0 3.810637 0.057270 2.270074 6 6 0 4.997427 0.399479 1.592608 7 6 0 6.233951 0.365356 2.233348 8 6 0 6.317349 -0.015849 3.573439 9 6 0 5.150720 -0.365213 4.261798 10 6 0 3.916587 -0.332556 3.621282 11 1 0 3.026347 -0.621286 4.172542 12 1 0 5.205829 -0.670128 5.303902 13 1 0 7.279683 -0.045400 4.077044 14 1 0 7.132768 0.636485 1.685346 15 1 0 4.940128 0.699408 0.548395 16 1 0 2.641135 0.352187 0.482924 17 6 0 -1.403972 -0.056984 -0.740536 18 6 0 -2.627201 0.332678 -0.156749 19 6 0 -3.798984 0.364947 -0.905290 20 6 0 -3.786093 0.015379 -2.259743 21 6 0 -2.583750 -0.365607 -2.857520 22 6 0 -1.410585 -0.399343 -2.107020 23 1 0 -0.477558 -0.699155 -2.579452 24 1 0 -2.558511 -0.636899 -3.909875 25 1 0 -4.703409 0.044616 -2.841339 26 1 0 -4.729088 0.669751 -0.432011 27 1 0 -2.659547 0.621623 0.889794 28 1 0 0.728556 -0.351360 -0.621388 29 1 0 -0.838748 0.173630 1.952811 30 1 0 1.195593 -0.173761 3.127227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353528 0.000000 3 C 2.511127 1.455111 0.000000 4 C 3.107409 2.511136 1.353528 0.000000 5 C 4.563124 3.885500 2.523296 1.462994 0.000000 6 C 5.405825 4.975074 3.753432 2.471200 1.408736 7 C 6.773678 6.266318 4.955548 3.763351 2.443096 8 C 7.384097 6.666502 5.244277 4.288294 2.826253 9 C 6.802097 5.907499 4.452397 3.798549 2.437473 10 C 5.446099 4.520337 3.065662 2.532079 1.410302 11 H 5.266654 4.179371 2.795195 2.774415 2.166779 12 H 7.554962 6.558819 5.121686 4.675532 3.417569 13 H 8.469561 7.744016 6.314526 5.374774 3.912794 14 H 7.505507 7.124240 5.885116 4.621340 3.422564 15 H 5.176058 5.001747 4.009198 2.659596 2.156913 16 H 2.863459 2.748843 2.102268 1.089857 2.156065 17 C 1.462993 2.523320 3.885506 4.563141 6.022373 18 C 2.532107 3.065775 4.520452 5.446191 6.885570 19 C 3.798567 4.452502 5.907604 6.802192 8.251299 20 C 4.288294 5.244333 6.666534 7.384142 8.844847 21 C 3.763327 4.955549 6.266272 6.773656 8.207267 22 C 2.471160 3.753399 4.974996 5.405773 6.828515 23 H 2.659526 4.009102 5.001583 5.175930 6.517568 24 H 4.621302 5.885088 7.124148 7.505446 8.901668 25 H 5.374773 6.314584 7.744050 8.469611 9.930544 26 H 4.675559 5.121820 6.558972 7.555092 8.977935 27 H 2.774480 2.795393 4.179595 5.266812 6.639800 28 H 1.089860 2.102266 2.748821 2.863432 4.245794 29 H 2.099901 1.088787 2.151738 3.406361 4.661650 30 H 3.406343 2.151736 1.088786 2.099898 2.761619 6 7 8 9 10 6 C 0.000000 7 C 1.393092 0.000000 8 C 2.416275 1.395749 0.000000 9 C 2.780796 2.412826 1.398898 0.000000 10 C 2.412387 2.789914 2.422034 1.390831 0.000000 11 H 3.403407 3.875907 3.399437 2.141612 1.086176 12 H 3.867970 3.399641 2.158254 1.087194 2.146465 13 H 3.402798 2.159048 1.086544 2.160763 3.405964 14 H 2.150454 1.087055 2.157624 3.401473 3.876946 15 H 1.087944 2.150497 3.399886 3.868738 3.399298 16 H 2.604946 3.996559 4.816770 4.592664 3.456145 17 C 6.828603 8.207328 8.844821 8.251202 6.885473 18 C 7.823021 9.177889 9.697460 8.972550 7.585328 19 C 9.144262 10.512414 11.069969 10.359978 8.972536 20 C 9.598873 10.986886 11.666470 11.069868 9.697360 21 C 8.824015 10.207992 10.986770 10.512217 9.177709 22 C 7.442310 8.823973 9.598731 9.144054 7.822829 23 H 6.970548 8.327099 9.192155 8.865197 7.608679 24 H 9.404445 10.772702 11.626116 11.237539 9.936692 25 H 10.672021 12.061558 12.751868 12.154274 10.780170 26 H 9.938673 11.286498 11.770193 10.986974 9.601120 27 H 7.692369 8.998062 9.391111 8.564142 7.184498 28 H 4.867114 6.242803 6.995981 6.587961 5.306990 29 H 5.851640 7.080857 7.339758 6.441700 5.064901 30 H 4.139759 5.145359 5.143581 4.119094 2.770038 11 12 13 14 15 11 H 0.000000 12 H 2.456115 0.000000 13 H 4.293207 2.489243 0.000000 14 H 4.962945 4.302822 2.491340 0.000000 15 H 4.305954 4.955913 4.298793 2.470685 0.000000 16 H 3.835273 5.555593 5.881488 4.658477 2.325987 17 C 6.639616 8.977786 9.930512 8.901782 6.517751 18 C 7.184387 9.601077 10.780273 9.936931 7.608954 19 C 8.564005 10.986906 12.154378 11.237808 8.865503 20 C 9.390899 11.770018 12.751861 11.626308 9.192414 21 C 8.997796 11.286234 12.061427 10.772768 8.327259 22 C 7.692108 9.938411 10.671864 9.404459 6.970655 23 H 7.607420 9.718487 10.242613 8.825502 6.410204 24 H 9.824274 12.049057 12.685851 11.262721 8.825615 25 H 10.458829 12.847133 13.837147 12.686066 10.242893 26 H 9.111282 11.549829 12.847319 12.049395 9.718838 27 H 6.682114 9.111372 10.459052 9.824589 7.607737 28 H 5.323014 7.433482 8.067598 6.878284 4.495537 29 H 4.527478 6.962661 8.394597 7.989420 5.970279 30 H 2.155139 4.589803 6.159121 6.163243 4.629724 16 17 18 19 20 16 H 0.000000 17 C 4.245841 0.000000 18 C 5.307064 1.410296 0.000000 19 C 6.588053 2.437469 1.390838 0.000000 20 C 6.996065 2.826257 2.422044 1.398895 0.000000 21 C 6.242853 2.443101 2.789921 2.412821 1.395750 22 C 4.867139 1.408734 2.412378 2.780781 2.416270 23 H 4.495521 2.156904 3.399285 3.868721 3.399880 24 H 6.878321 3.422568 3.876952 3.401470 2.157628 25 H 8.067692 3.912798 3.405972 2.160760 1.086544 26 H 7.433582 3.417562 2.146466 1.087194 2.158250 27 H 5.323097 2.166784 1.086180 2.141618 3.399444 28 H 2.317854 2.156044 3.456139 4.592637 4.816717 29 H 3.781803 2.761663 2.770217 4.119265 5.143686 30 H 3.059175 4.661648 5.065050 6.441832 7.339783 21 22 23 24 25 21 C 0.000000 22 C 1.393092 0.000000 23 H 2.150493 1.087943 0.000000 24 H 1.087054 2.150454 2.470682 0.000000 25 H 2.159051 3.402796 4.298791 2.491349 0.000000 26 H 3.399638 3.867955 4.955897 4.302822 2.489239 27 H 3.875917 3.403406 4.305949 4.962953 4.293211 28 H 3.996480 2.604866 2.325873 4.658378 5.881430 29 H 5.145396 4.139749 4.629646 6.163249 6.159232 30 H 7.080779 5.851529 5.970063 7.989280 8.394623 26 27 28 29 30 26 H 0.000000 27 H 2.456112 0.000000 28 H 5.555574 3.835310 0.000000 29 H 4.590018 2.155461 3.059176 0.000000 30 H 6.962868 4.527786 3.781770 2.374547 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3541679 0.1518559 0.1440488 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.0834219408 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000779 -0.001451 -0.001348 Rot= 1.000000 0.000135 -0.000000 -0.000233 Ang= 0.03 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) = -618.110823274 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001077764 0.001193494 -0.000210411 2 6 -0.000971493 -0.007936551 0.000066805 3 6 0.000425119 0.007936160 0.000874734 4 6 -0.000355262 -0.001191571 -0.001036964 5 6 0.000415709 -0.000648654 0.000153644 6 6 -0.000232828 0.000005179 0.000036884 7 6 0.000059088 0.000016077 0.000206875 8 6 -0.000125355 -0.000006295 -0.000089845 9 6 0.000174086 0.000061586 -0.000007620 10 6 -0.000072384 0.000073928 -0.000216791 11 1 0.000065679 -0.000033371 -0.000106933 12 1 0.000022698 0.000045366 -0.000136100 13 1 0.000000014 -0.000003063 -0.000006007 14 1 -0.000085922 -0.000037604 0.000086725 15 1 -0.000021015 -0.000064970 0.000132831 16 1 -0.000406413 -0.000036147 -0.000088573 17 6 -0.000342608 0.000649846 -0.000292602 18 6 0.000217624 -0.000068527 -0.000041846 19 6 -0.000083610 -0.000061699 -0.000153186 20 6 0.000143246 0.000005783 0.000068941 21 6 -0.000207430 -0.000017954 0.000053158 22 6 0.000087570 -0.000005794 0.000216983 23 1 -0.000103923 0.000063448 0.000085492 24 1 -0.000032736 0.000038451 0.000116679 25 1 0.000004884 0.000003337 -0.000003345 26 1 0.000106128 -0.000045226 -0.000088220 27 1 0.000064314 0.000031104 -0.000109763 28 1 0.000278163 0.000036221 0.000310337 29 1 0.000265979 0.002081581 0.000272750 30 1 -0.000367086 -0.002084131 -0.000094633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007936551 RMS 0.001266052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153811 RMS 0.000458459 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 3 out of 31 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 0.00237 0.01273 0.01286 0.01475 Eigenvalues --- 0.01722 0.01755 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01817 Eigenvalues --- 0.01833 0.01846 0.02174 0.02509 0.02598 Eigenvalues --- 0.03292 0.14054 0.15555 0.15930 0.15952 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16028 0.16090 Eigenvalues --- 0.19278 0.21273 0.22000 0.22000 0.22001 Eigenvalues --- 0.22007 0.22018 0.22239 0.22977 0.23461 Eigenvalues --- 0.25000 0.25645 0.28519 0.29213 0.32065 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34833 0.34838 0.34897 0.35429 0.38224 Eigenvalues --- 0.38316 0.38559 0.39344 0.41576 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41858 0.43098 Eigenvalues --- 0.49217 0.64755 0.665031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.27775387D-04 EMin= 1.41043594D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09966071 RMS(Int)= 0.00248684 Iteration 2 RMS(Cart)= 0.00530014 RMS(Int)= 0.00016304 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00016300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016300 Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000852 Iteration 4 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000908 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000938 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55780 -0.00034 0.00000 -0.00050 -0.00050 2.55730 R2 2.76466 0.00023 0.00000 0.00175 0.00175 2.76641 R3 2.05954 0.00004 0.00000 -0.00025 -0.00025 2.05928 R4 2.74976 -0.00086 0.00000 -0.00098 -0.00098 2.74878 R5 2.05751 0.00018 0.00000 0.00050 0.00050 2.05801 R6 2.55780 -0.00034 0.00000 -0.00050 -0.00050 2.55730 R7 2.05751 0.00018 0.00000 0.00049 0.00049 2.05800 R8 2.76466 0.00023 0.00000 0.00176 0.00176 2.76642 R9 2.05953 0.00004 0.00000 -0.00025 -0.00025 2.05928 R10 2.66213 -0.00030 0.00000 -0.00092 -0.00092 2.66120 R11 2.66508 -0.00031 0.00000 -0.00076 -0.00076 2.66432 R12 2.63256 0.00003 0.00000 -0.00002 -0.00002 2.63254 R13 2.05592 -0.00014 0.00000 -0.00043 -0.00043 2.05549 R14 2.63758 -0.00027 0.00000 -0.00067 -0.00067 2.63692 R15 2.05424 -0.00012 0.00000 -0.00036 -0.00036 2.05388 R16 2.64353 -0.00024 0.00000 -0.00074 -0.00074 2.64280 R17 2.05327 -0.00000 0.00000 -0.00004 -0.00004 2.05323 R18 2.62829 0.00003 0.00000 -0.00000 -0.00000 2.62829 R19 2.05450 -0.00014 0.00000 -0.00038 -0.00038 2.05412 R20 2.05258 -0.00010 0.00000 -0.00035 -0.00035 2.05223 R21 2.66507 -0.00030 0.00000 -0.00077 -0.00077 2.66430 R22 2.66212 -0.00030 0.00000 -0.00091 -0.00091 2.66121 R23 2.62830 0.00003 0.00000 0.00000 0.00000 2.62831 R24 2.05258 -0.00010 0.00000 -0.00034 -0.00034 2.05224 R25 2.64353 -0.00024 0.00000 -0.00074 -0.00074 2.64279 R26 2.05450 -0.00014 0.00000 -0.00037 -0.00037 2.05412 R27 2.63759 -0.00026 0.00000 -0.00065 -0.00065 2.63694 R28 2.05327 -0.00000 0.00000 -0.00004 -0.00004 2.05323 R29 2.63256 0.00003 0.00000 -0.00004 -0.00004 2.63253 R30 2.05423 -0.00012 0.00000 -0.00035 -0.00035 2.05388 R31 2.05591 -0.00014 0.00000 -0.00043 -0.00043 2.05549 A1 2.22015 0.00012 0.00000 0.00048 0.00047 2.22063 A2 2.06510 -0.00049 0.00000 -0.00473 -0.00474 2.06037 A3 1.99770 0.00037 0.00000 0.00410 0.00410 2.00180 A4 2.21206 -0.00158 0.00000 -0.00919 -0.00999 2.20207 A5 2.06271 0.00132 0.00000 0.01109 0.01030 2.07300 A6 2.00297 0.00045 0.00000 0.00534 0.00454 2.00751 A7 2.21207 -0.00158 0.00000 -0.00920 -0.01000 2.20207 A8 2.00297 0.00045 0.00000 0.00535 0.00455 2.00752 A9 2.06270 0.00132 0.00000 0.01108 0.01028 2.07299 A10 2.22011 0.00012 0.00000 0.00046 0.00045 2.22057 A11 2.06511 -0.00049 0.00000 -0.00473 -0.00474 2.06037 A12 1.99773 0.00037 0.00000 0.00412 0.00411 2.00185 A13 2.07239 0.00003 0.00000 0.00074 0.00074 2.07313 A14 2.15680 -0.00001 0.00000 -0.00073 -0.00073 2.15608 A15 2.05399 -0.00003 0.00000 -0.00002 -0.00002 2.05397 A16 2.11839 0.00002 0.00000 -0.00008 -0.00008 2.11830 A17 2.07621 -0.00004 0.00000 -0.00024 -0.00023 2.07598 A18 2.08858 0.00002 0.00000 0.00031 0.00031 2.08889 A19 2.09593 0.00003 0.00000 0.00016 0.00016 2.09609 A20 2.08971 0.00002 0.00000 -0.00002 -0.00002 2.08969 A21 2.09755 -0.00004 0.00000 -0.00014 -0.00014 2.09741 A22 2.08384 -0.00006 0.00000 -0.00015 -0.00015 2.08368 A23 2.10059 0.00003 0.00000 0.00022 0.00022 2.10081 A24 2.09874 0.00003 0.00000 -0.00007 -0.00007 2.09867 A25 2.10311 0.00002 0.00000 -0.00003 -0.00003 2.10308 A26 2.09374 -0.00004 0.00000 -0.00025 -0.00025 2.09349 A27 2.08632 0.00002 0.00000 0.00028 0.00028 2.08660 A28 2.11108 0.00002 0.00000 0.00008 0.00008 2.11116 A29 2.09227 -0.00006 0.00000 -0.00046 -0.00046 2.09181 A30 2.07979 0.00003 0.00000 0.00035 0.00035 2.08014 A31 2.15685 -0.00001 0.00000 -0.00072 -0.00072 2.15614 A32 2.07234 0.00004 0.00000 0.00074 0.00074 2.07308 A33 2.05399 -0.00002 0.00000 -0.00002 -0.00003 2.05396 A34 2.11108 0.00002 0.00000 0.00009 0.00008 2.11116 A35 2.09228 -0.00006 0.00000 -0.00043 -0.00043 2.09186 A36 2.07978 0.00004 0.00000 0.00031 0.00031 2.08010 A37 2.10312 0.00001 0.00000 -0.00003 -0.00003 2.10309 A38 2.08631 0.00002 0.00000 0.00027 0.00027 2.08658 A39 2.09374 -0.00004 0.00000 -0.00024 -0.00024 2.09350 A40 2.08383 -0.00006 0.00000 -0.00016 -0.00016 2.08367 A41 2.09875 0.00003 0.00000 -0.00007 -0.00007 2.09867 A42 2.10060 0.00002 0.00000 0.00022 0.00022 2.10082 A43 2.09592 0.00003 0.00000 0.00017 0.00016 2.09608 A44 2.09756 -0.00005 0.00000 -0.00012 -0.00012 2.09743 A45 2.08971 0.00002 0.00000 -0.00004 -0.00004 2.08967 A46 2.11840 0.00001 0.00000 -0.00007 -0.00008 2.11832 A47 2.07621 -0.00004 0.00000 -0.00023 -0.00023 2.07597 A48 2.08857 0.00003 0.00000 0.00030 0.00030 2.08888 D1 3.11192 0.00149 0.00000 0.06066 0.06077 -3.11050 D2 0.08867 -0.00065 0.00000 -0.01823 -0.01832 0.07035 D3 -0.00528 0.00124 0.00000 0.06829 0.06838 0.06310 D4 -3.02852 -0.00090 0.00000 -0.01061 -0.01071 -3.03924 D5 0.11646 -0.00006 0.00000 0.04807 0.04808 0.16454 D6 -3.02735 -0.00001 0.00000 0.04582 0.04583 -2.98152 D7 -3.04873 0.00017 0.00000 0.04059 0.04058 -3.00815 D8 0.09065 0.00022 0.00000 0.03834 0.03833 0.12898 D9 0.41888 -0.00211 0.00000 0.00000 0.00000 0.41888 D10 -2.83747 0.00002 0.00000 0.07689 0.07683 -2.76064 D11 -2.83758 0.00002 0.00000 0.07695 0.07689 -2.76068 D12 0.18926 0.00215 0.00000 0.15384 0.15372 0.34298 D13 3.11210 0.00149 0.00000 0.06037 0.06048 -3.11061 D14 -0.00521 0.00123 0.00000 0.06806 0.06815 0.06295 D15 0.08874 -0.00065 0.00000 -0.01847 -0.01855 0.07019 D16 -3.02856 -0.00091 0.00000 -0.01077 -0.01088 -3.03944 D17 -3.02775 -0.00001 0.00000 0.04365 0.04366 -2.98409 D18 0.11612 -0.00006 0.00000 0.04595 0.04595 0.16207 D19 0.09035 0.00022 0.00000 0.03611 0.03610 0.12645 D20 -3.04896 0.00017 0.00000 0.03840 0.03839 -3.01057 D21 3.13547 -0.00006 0.00000 -0.00180 -0.00180 3.13367 D22 -0.00210 -0.00005 0.00000 -0.00033 -0.00033 -0.00242 D23 -0.00826 -0.00002 0.00000 -0.00396 -0.00396 -0.01222 D24 3.13735 -0.00000 0.00000 -0.00248 -0.00248 3.13487 D25 -3.13427 0.00006 0.00000 0.00248 0.00248 -3.13179 D26 0.01716 0.00007 0.00000 0.00571 0.00571 0.02288 D27 0.00958 0.00001 0.00000 0.00474 0.00474 0.01433 D28 -3.12217 0.00002 0.00000 0.00798 0.00798 -3.11419 D29 0.00210 0.00002 0.00000 0.00098 0.00098 0.00308 D30 -3.13975 0.00001 0.00000 0.00097 0.00097 -3.13877 D31 3.13964 0.00000 0.00000 -0.00051 -0.00051 3.13913 D32 -0.00221 -0.00001 0.00000 -0.00051 -0.00051 -0.00272 D33 0.00299 -0.00001 0.00000 0.00134 0.00134 0.00433 D34 3.14002 -0.00001 0.00000 -0.00048 -0.00048 3.13954 D35 -3.13835 0.00000 0.00000 0.00134 0.00134 -3.13701 D36 -0.00132 0.00000 0.00000 -0.00048 -0.00048 -0.00180 D37 -0.00165 -0.00000 0.00000 -0.00054 -0.00055 -0.00220 D38 3.13427 -0.00000 0.00000 -0.00214 -0.00214 3.13213 D39 -3.13869 0.00000 0.00000 0.00127 0.00127 -3.13742 D40 -0.00276 -0.00000 0.00000 -0.00033 -0.00033 -0.00309 D41 -0.00480 -0.00000 0.00000 -0.00258 -0.00258 -0.00737 D42 3.12703 -0.00002 0.00000 -0.00580 -0.00580 3.12124 D43 -3.14074 0.00000 0.00000 -0.00098 -0.00098 3.14146 D44 -0.00891 -0.00001 0.00000 -0.00420 -0.00421 -0.01312 D45 -3.13413 0.00006 0.00000 0.00250 0.00250 -3.13163 D46 0.01734 0.00007 0.00000 0.00578 0.00578 0.02312 D47 0.00966 0.00001 0.00000 0.00472 0.00472 0.01438 D48 -3.12206 0.00002 0.00000 0.00801 0.00801 -3.11405 D49 3.13534 -0.00006 0.00000 -0.00186 -0.00186 3.13348 D50 -0.00215 -0.00005 0.00000 -0.00037 -0.00037 -0.00252 D51 -0.00834 -0.00002 0.00000 -0.00398 -0.00398 -0.01232 D52 3.13736 -0.00000 0.00000 -0.00249 -0.00249 3.13487 D53 -0.00482 -0.00000 0.00000 -0.00253 -0.00253 -0.00735 D54 -3.14073 0.00000 0.00000 -0.00097 -0.00097 3.14149 D55 3.12697 -0.00002 0.00000 -0.00580 -0.00580 3.12117 D56 -0.00895 -0.00001 0.00000 -0.00423 -0.00423 -0.01318 D57 -0.00168 -0.00000 0.00000 -0.00057 -0.00057 -0.00225 D58 -3.13870 0.00000 0.00000 0.00126 0.00126 -3.13744 D59 3.13421 -0.00000 0.00000 -0.00214 -0.00214 3.13207 D60 -0.00281 -0.00000 0.00000 -0.00031 -0.00031 -0.00312 D61 0.00302 -0.00001 0.00000 0.00132 0.00132 0.00434 D62 -3.13836 0.00000 0.00000 0.00141 0.00141 -3.13695 D63 3.14003 -0.00001 0.00000 -0.00052 -0.00052 3.13952 D64 -0.00134 0.00000 0.00000 -0.00043 -0.00043 -0.00177 D65 0.00212 0.00002 0.00000 0.00102 0.00102 0.00314 D66 3.13958 -0.00000 0.00000 -0.00048 -0.00048 3.13909 D67 -3.13969 0.00001 0.00000 0.00093 0.00093 -3.13876 D68 -0.00223 -0.00001 0.00000 -0.00057 -0.00057 -0.00280 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.352295 0.001800 NO RMS Displacement 0.101599 0.001200 NO Predicted change in Energy=-4.425736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148241 -0.166901 0.038347 2 6 0 0.016244 0.027572 1.367425 3 6 0 1.275027 -0.029576 2.094084 4 6 0 2.508066 0.167114 1.572305 5 6 0 3.790484 0.080066 2.272954 6 6 0 4.956668 0.505507 1.607989 7 6 0 6.203670 0.455209 2.226968 8 6 0 6.318510 -0.027231 3.531265 9 6 0 5.173090 -0.462701 4.205213 10 6 0 3.928661 -0.414686 3.585942 11 1 0 3.056101 -0.776073 4.122056 12 1 0 5.253282 -0.848457 5.218287 13 1 0 7.289180 -0.070184 4.017564 14 1 0 7.086079 0.792928 1.689771 15 1 0 4.874557 0.884955 0.591917 16 1 0 2.581130 0.449413 0.522321 17 6 0 -1.396275 -0.079671 -0.721828 18 6 0 -2.602250 0.415652 -0.185109 19 6 0 -3.760842 0.463607 -0.953095 20 6 0 -3.750165 0.027489 -2.281815 21 6 0 -2.563353 -0.455491 -2.834417 22 6 0 -1.403739 -0.505682 -2.064075 23 1 0 -0.482885 -0.885582 -2.500919 24 1 0 -2.539488 -0.793677 -3.867056 25 1 0 -4.656704 0.070384 -2.879204 26 1 0 -4.678125 0.849840 -0.516086 27 1 0 -2.630084 0.777618 0.838415 28 1 0 0.724791 -0.447377 -0.550423 29 1 0 -0.862907 0.212915 1.982874 30 1 0 1.181857 -0.216981 3.162832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353264 0.000000 3 C 2.504118 1.454591 0.000000 4 C 3.085540 2.504121 1.353265 0.000000 5 C 4.535197 3.881704 2.524190 1.463927 0.000000 6 C 5.382937 4.969314 3.751943 2.472132 1.408248 7 C 6.747137 6.261464 4.954210 3.764183 2.442604 8 C 7.351112 6.663615 5.244255 4.288914 2.825911 9 C 6.765119 5.906477 4.454139 3.798846 2.437175 10 C 5.409987 4.519338 3.068505 2.532058 1.409898 11 H 5.226431 4.180259 2.800384 2.773297 2.165980 12 H 7.514836 6.559202 5.124229 4.675552 3.417151 13 H 8.435565 7.741343 6.314385 5.375375 3.912431 14 H 7.482236 7.118444 5.882882 4.622082 3.421874 15 H 5.161525 4.993969 4.006182 2.660214 2.156142 16 H 2.839637 2.733274 2.098993 1.089723 2.159553 17 C 1.463921 2.524221 3.881717 4.535176 5.991386 18 C 2.532086 3.068791 4.519538 5.409769 6.857240 19 C 3.798866 4.454360 5.906650 6.764966 8.220524 20 C 4.288915 5.244310 6.663656 7.351135 8.809658 21 C 3.764150 4.954104 6.261365 6.747305 8.169658 22 C 2.472089 3.751787 4.969180 5.383134 6.792118 23 H 2.660143 4.005879 4.993701 5.161890 6.479507 24 H 4.622021 5.882687 7.118256 7.482484 8.861811 25 H 5.375374 6.314439 7.741384 8.435592 9.894433 26 H 4.675575 5.124533 6.559450 7.514574 8.949225 27 H 2.773403 2.800976 4.180689 5.226078 6.615751 28 H 1.089725 2.098989 2.733264 2.839655 4.200967 29 H 2.106227 1.089053 2.154515 3.396193 4.664316 30 H 3.396185 2.154517 1.089046 2.106213 2.772193 6 7 8 9 10 6 C 0.000000 7 C 1.393082 0.000000 8 C 2.416074 1.395395 0.000000 9 C 2.780258 2.412075 1.398508 0.000000 10 C 2.411608 2.789121 2.421671 1.390829 0.000000 11 H 3.402225 3.874868 3.398987 2.141672 1.085992 12 H 3.867228 3.398643 2.157583 1.086995 2.146469 13 H 3.402658 2.158843 1.086523 2.160351 3.405593 14 H 2.150277 1.086867 2.157064 3.400526 3.875962 15 H 1.087716 2.150492 3.399537 3.867972 3.398232 16 H 2.612471 4.003580 4.821716 4.594987 3.456629 17 C 6.791934 8.169496 8.809623 8.220645 6.857409 18 C 7.769203 9.130383 9.674065 8.972310 7.587034 19 C 9.086027 10.459655 11.042814 10.357670 8.972331 20 C 9.548194 10.935762 11.626397 11.042930 9.674216 21 C 8.786877 10.164039 10.935850 10.459876 9.130659 22 C 7.413591 8.786867 9.548292 9.086281 7.769522 23 H 6.957513 8.298232 9.131428 8.783000 7.532155 24 H 9.373172 10.730315 11.566621 11.169375 9.875615 25 H 10.617964 12.007032 12.710585 12.128396 10.758341 26 H 9.872157 11.229138 11.750586 11.002721 9.617818 27 H 7.630536 8.948029 9.379581 8.588553 7.210244 28 H 4.845154 6.208597 6.937319 6.511810 5.232148 29 H 5.838973 7.074942 7.350370 6.467497 5.091448 30 H 4.145928 5.152309 5.153343 4.132418 2.786223 11 12 13 14 15 11 H 0.000000 12 H 2.456536 0.000000 13 H 4.292803 2.488439 0.000000 14 H 4.961703 4.301595 2.490950 0.000000 15 H 4.304379 4.954943 4.298575 2.470745 0.000000 16 H 3.832167 5.556704 5.886632 4.666424 2.335455 17 C 6.616029 8.949448 9.894395 8.861578 6.479180 18 C 7.210327 9.617902 10.758200 9.875283 7.531710 19 C 8.588636 11.002814 12.128288 11.169104 8.782637 20 C 9.379793 11.750782 12.710580 11.566485 9.131233 21 C 8.948383 11.229437 12.007103 10.730255 8.298137 22 C 7.630956 9.872498 10.618042 9.373087 6.957382 23 H 7.510007 9.617231 10.176467 8.812973 6.434487 24 H 9.753811 11.969700 12.621148 11.227074 8.812963 25 H 10.450909 12.830490 13.794539 12.621036 10.176303 26 H 9.163744 11.593105 12.830308 11.969358 9.616789 27 H 6.747514 9.163779 10.450720 9.753402 7.509455 28 H 5.232122 7.344802 8.006246 6.857318 4.505620 29 H 4.573054 7.000156 8.406940 7.975507 5.941793 30 H 2.178413 4.604363 6.168590 6.168440 4.632483 16 17 18 19 20 16 H 0.000000 17 C 4.200903 0.000000 18 C 5.231541 1.409889 0.000000 19 C 6.511349 2.437173 1.390841 0.000000 20 C 6.937326 2.825923 2.421684 1.398503 0.000000 21 C 6.209046 2.442610 2.789128 2.412073 1.395407 22 C 4.845702 1.408251 2.411597 2.780240 2.416071 23 H 4.506704 2.156140 3.398219 3.867955 3.399533 24 H 6.858034 3.421871 3.875970 3.400535 2.157091 25 H 8.006265 3.912440 3.405604 2.160345 1.086521 26 H 7.344073 3.417142 2.146467 1.086996 2.157584 27 H 5.231097 2.166007 1.086000 2.141665 3.398987 28 H 2.324007 2.159516 3.456511 4.594882 4.821664 29 H 3.748404 2.772273 2.786856 4.132891 5.153466 30 H 3.061754 4.664354 5.091993 6.467946 7.350427 21 22 23 24 25 21 C 0.000000 22 C 1.393073 0.000000 23 H 2.150476 1.087717 0.000000 24 H 1.086868 2.150257 2.470707 0.000000 25 H 2.158858 3.402657 4.298574 2.490995 0.000000 26 H 3.398648 3.867210 4.954926 4.301618 2.488441 27 H 3.874882 3.402239 4.304399 4.961717 4.292792 28 H 4.003572 2.612505 2.335581 4.666422 5.886577 29 H 5.152143 4.145682 4.632009 6.168130 6.168712 30 H 7.074636 5.838596 5.941083 7.974980 8.406995 26 27 28 29 30 26 H 0.000000 27 H 2.456494 0.000000 28 H 5.556568 3.832058 0.000000 29 H 4.605036 2.179813 3.061758 0.000000 30 H 7.000852 4.574170 3.748366 2.399619 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3145639 0.1526143 0.1454185 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.8969769696 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001161 -0.002064 0.002015 Rot= 1.000000 0.000196 0.000002 -0.000328 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111234574 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106463 0.000272331 0.000198967 2 6 -0.000371326 -0.000438354 -0.000452395 3 6 0.000579243 0.000450532 0.000084376 4 6 -0.000224251 -0.000263634 0.000023447 5 6 0.000046639 -0.000088988 -0.000000291 6 6 -0.000109980 0.000088621 -0.000041570 7 6 0.000081838 0.000042464 -0.000101089 8 6 -0.000029403 -0.000031447 0.000075312 9 6 0.000145292 0.000018489 0.000121432 10 6 -0.000280895 0.000097175 -0.000135075 11 1 -0.000157498 0.000018570 -0.000050888 12 1 -0.000006571 -0.000039673 -0.000014196 13 1 0.000027295 0.000014272 -0.000008251 14 1 0.000021483 -0.000007466 -0.000000979 15 1 0.000013015 0.000018014 -0.000008881 16 1 -0.000132942 -0.000187294 -0.000089392 17 6 -0.000035390 0.000074878 -0.000041038 18 6 0.000251710 -0.000092160 0.000185038 19 6 -0.000181239 -0.000018762 -0.000065274 20 6 -0.000044226 0.000027818 0.000062311 21 6 0.000042072 -0.000040805 -0.000118172 22 6 0.000099558 -0.000087439 0.000070001 23 1 0.000001838 -0.000015845 -0.000016568 24 1 -0.000013162 0.000007224 -0.000018374 25 1 -0.000006715 -0.000013218 -0.000029482 26 1 0.000015437 0.000039563 -0.000002485 27 1 0.000139535 -0.000021140 0.000110412 28 1 0.000142650 0.000176608 0.000076190 29 1 -0.000232493 0.000198412 -0.000005981 30 1 0.000112024 -0.000198747 0.000192894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579243 RMS 0.000152523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588406 RMS 0.000160946 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 3 out of 31 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= -4.11D-04 DEPred=-4.43D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.5579D+00 7.8432D-01 Trust test= 9.29D-01 RLast= 2.61D-01 DXMaxT set to 9.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00237 0.01274 0.01354 0.01470 Eigenvalues --- 0.01724 0.01754 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01769 0.01811 Eigenvalues --- 0.01818 0.01843 0.02195 0.02532 0.02597 Eigenvalues --- 0.03292 0.14107 0.15571 0.15929 0.15995 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16030 0.16081 Eigenvalues --- 0.18960 0.21136 0.22000 0.22000 0.22002 Eigenvalues --- 0.22002 0.22006 0.22242 0.22989 0.23461 Eigenvalues --- 0.25000 0.25674 0.28519 0.29317 0.32033 Eigenvalues --- 0.34802 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34818 Eigenvalues --- 0.34833 0.34836 0.34908 0.35413 0.38222 Eigenvalues --- 0.38314 0.38559 0.39344 0.41549 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41861 0.43061 Eigenvalues --- 0.49250 0.64755 0.664491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.92156075D-05 EMin= 1.46351955D-03 Quartic linear search produced a step of -0.01612. Iteration 1 RMS(Cart)= 0.01045903 RMS(Int)= 0.00002905 Iteration 2 RMS(Cart)= 0.00004903 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 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 2.55730 -0.00051 0.00001 -0.00056 -0.00055 2.55675 R2 2.76641 -0.00031 -0.00003 -0.00045 -0.00048 2.76593 R3 2.05928 0.00003 0.00000 -0.00017 -0.00017 2.05911 R4 2.74878 0.00010 0.00002 0.00129 0.00131 2.75009 R5 2.05801 0.00022 -0.00001 0.00041 0.00040 2.05841 R6 2.55730 -0.00051 0.00001 -0.00055 -0.00054 2.55676 R7 2.05800 0.00021 -0.00001 0.00040 0.00039 2.05839 R8 2.76642 -0.00030 -0.00003 -0.00043 -0.00046 2.76596 R9 2.05928 0.00003 0.00000 -0.00017 -0.00017 2.05911 R10 2.66120 0.00000 0.00001 -0.00025 -0.00024 2.66096 R11 2.66432 -0.00022 0.00001 -0.00055 -0.00053 2.66379 R12 2.63254 0.00008 0.00000 0.00010 0.00010 2.63264 R13 2.05549 0.00001 0.00001 -0.00001 -0.00000 2.05548 R14 2.63692 0.00015 0.00001 0.00017 0.00018 2.63710 R15 2.05388 0.00002 0.00001 0.00001 0.00002 2.05390 R16 2.64280 0.00008 0.00001 0.00005 0.00006 2.64286 R17 2.05323 0.00002 0.00000 0.00003 0.00003 2.05326 R18 2.62829 0.00017 0.00000 0.00024 0.00024 2.62852 R19 2.05412 0.00000 0.00001 -0.00003 -0.00002 2.05410 R20 2.05223 0.00010 0.00001 0.00011 0.00012 2.05235 R21 2.66430 -0.00023 0.00001 -0.00056 -0.00055 2.66375 R22 2.66121 0.00000 0.00001 -0.00026 -0.00024 2.66097 R23 2.62831 0.00017 -0.00000 0.00023 0.00023 2.62854 R24 2.05224 0.00009 0.00001 0.00011 0.00011 2.05236 R25 2.64279 0.00008 0.00001 0.00006 0.00007 2.64285 R26 2.05412 0.00000 0.00001 -0.00003 -0.00002 2.05410 R27 2.63694 0.00015 0.00001 0.00017 0.00018 2.63711 R28 2.05323 0.00002 0.00000 0.00004 0.00004 2.05326 R29 2.63253 0.00008 0.00000 0.00011 0.00011 2.63264 R30 2.05388 0.00001 0.00001 0.00001 0.00002 2.05390 R31 2.05549 0.00001 0.00001 -0.00001 -0.00000 2.05548 A1 2.22063 -0.00032 -0.00001 -0.00138 -0.00138 2.21924 A2 2.06037 0.00001 0.00008 -0.00005 0.00002 2.06039 A3 2.00180 0.00031 -0.00007 0.00146 0.00140 2.00319 A4 2.20207 -0.00059 0.00016 -0.00246 -0.00229 2.19978 A5 2.07300 0.00017 -0.00017 0.00040 0.00025 2.07325 A6 2.00751 0.00042 -0.00007 0.00214 0.00208 2.00959 A7 2.20207 -0.00059 0.00016 -0.00246 -0.00229 2.19979 A8 2.00752 0.00041 -0.00007 0.00208 0.00202 2.00954 A9 2.07299 0.00018 -0.00017 0.00047 0.00031 2.07330 A10 2.22057 -0.00029 -0.00001 -0.00120 -0.00121 2.21936 A11 2.06037 -0.00001 0.00008 -0.00011 -0.00004 2.06034 A12 2.00185 0.00029 -0.00007 0.00136 0.00129 2.00314 A13 2.07313 0.00025 -0.00001 0.00055 0.00054 2.07367 A14 2.15608 -0.00046 0.00001 -0.00131 -0.00130 2.15477 A15 2.05397 0.00021 0.00000 0.00078 0.00078 2.05475 A16 2.11830 -0.00009 0.00000 -0.00039 -0.00039 2.11791 A17 2.07598 0.00006 0.00000 0.00027 0.00027 2.07625 A18 2.08889 0.00003 -0.00001 0.00012 0.00012 2.08901 A19 2.09609 -0.00004 -0.00000 -0.00013 -0.00013 2.09596 A20 2.08969 0.00004 0.00000 0.00020 0.00020 2.08989 A21 2.09741 0.00001 0.00000 -0.00007 -0.00007 2.09734 A22 2.08368 0.00004 0.00000 0.00025 0.00026 2.08394 A23 2.10081 -0.00005 -0.00000 -0.00030 -0.00030 2.10051 A24 2.09867 0.00000 0.00000 0.00005 0.00005 2.09872 A25 2.10308 -0.00006 0.00000 -0.00018 -0.00018 2.10290 A26 2.09349 0.00004 0.00000 0.00013 0.00013 2.09362 A27 2.08660 0.00001 -0.00000 0.00004 0.00004 2.08664 A28 2.11116 -0.00006 -0.00000 -0.00031 -0.00031 2.11086 A29 2.09181 -0.00011 0.00001 -0.00043 -0.00042 2.09139 A30 2.08014 0.00017 -0.00001 0.00073 0.00073 2.08086 A31 2.15614 -0.00049 0.00001 -0.00146 -0.00145 2.15469 A32 2.07308 0.00027 -0.00001 0.00065 0.00063 2.07371 A33 2.05396 0.00022 0.00000 0.00082 0.00082 2.05479 A34 2.11116 -0.00006 -0.00000 -0.00031 -0.00031 2.11085 A35 2.09186 -0.00013 0.00001 -0.00054 -0.00054 2.09132 A36 2.08010 0.00018 -0.00001 0.00085 0.00084 2.08094 A37 2.10309 -0.00006 0.00000 -0.00020 -0.00020 2.10288 A38 2.08658 0.00002 -0.00000 0.00007 0.00006 2.08664 A39 2.09350 0.00004 0.00000 0.00013 0.00014 2.09363 A40 2.08367 0.00004 0.00000 0.00028 0.00028 2.08395 A41 2.09867 0.00000 0.00000 0.00004 0.00004 2.09872 A42 2.10082 -0.00005 -0.00000 -0.00032 -0.00032 2.10050 A43 2.09608 -0.00004 -0.00000 -0.00012 -0.00012 2.09596 A44 2.09743 0.00000 0.00000 -0.00010 -0.00010 2.09734 A45 2.08967 0.00004 0.00000 0.00022 0.00022 2.08989 A46 2.11832 -0.00010 0.00000 -0.00044 -0.00044 2.11788 A47 2.07597 0.00007 0.00000 0.00029 0.00030 2.07627 A48 2.08888 0.00004 -0.00000 0.00015 0.00014 2.08902 D1 -3.11050 -0.00006 -0.00098 -0.00367 -0.00465 -3.11515 D2 0.07035 -0.00023 0.00030 -0.00617 -0.00587 0.06448 D3 0.06310 -0.00008 -0.00110 -0.00503 -0.00614 0.05697 D4 -3.03924 -0.00025 0.00017 -0.00753 -0.00736 -3.04659 D5 0.16454 -0.00004 -0.00078 -0.00904 -0.00982 0.15472 D6 -2.98152 0.00001 -0.00074 -0.00570 -0.00644 -2.98796 D7 -3.00815 -0.00003 -0.00065 -0.00774 -0.00840 -3.01654 D8 0.12898 0.00003 -0.00062 -0.00440 -0.00502 0.12396 D9 0.41888 -0.00033 -0.00000 0.00000 -0.00000 0.41888 D10 -2.76064 -0.00017 -0.00124 0.00261 0.00137 -2.75927 D11 -2.76068 -0.00017 -0.00124 0.00239 0.00115 -2.75954 D12 0.34298 -0.00001 -0.00248 0.00500 0.00252 0.34550 D13 -3.11061 -0.00006 -0.00097 -0.00334 -0.00432 -3.11493 D14 0.06295 -0.00008 -0.00110 -0.00499 -0.00609 0.05686 D15 0.07019 -0.00023 0.00030 -0.00607 -0.00577 0.06442 D16 -3.03944 -0.00025 0.00018 -0.00771 -0.00754 -3.04697 D17 -2.98409 0.00002 -0.00070 -0.00235 -0.00305 -2.98714 D18 0.16207 -0.00003 -0.00074 -0.00579 -0.00653 0.15554 D19 0.12645 0.00004 -0.00058 -0.00077 -0.00135 0.12510 D20 -3.01057 -0.00002 -0.00062 -0.00421 -0.00483 -3.01540 D21 3.13367 -0.00001 0.00003 -0.00102 -0.00100 3.13267 D22 -0.00242 -0.00002 0.00001 -0.00146 -0.00146 -0.00388 D23 -0.01222 0.00003 0.00006 0.00221 0.00228 -0.00995 D24 3.13487 0.00003 0.00004 0.00178 0.00182 3.13669 D25 -3.13179 0.00002 -0.00004 0.00105 0.00101 -3.13078 D26 0.02288 0.00002 -0.00009 0.00141 0.00132 0.02419 D27 0.01433 -0.00003 -0.00008 -0.00235 -0.00243 0.01190 D28 -3.11419 -0.00003 -0.00013 -0.00200 -0.00213 -3.11632 D29 0.00308 -0.00001 -0.00002 -0.00085 -0.00087 0.00221 D30 -3.13877 -0.00002 -0.00002 -0.00093 -0.00094 -3.13972 D31 3.13913 -0.00001 0.00001 -0.00041 -0.00040 3.13873 D32 -0.00272 -0.00001 0.00001 -0.00049 -0.00048 -0.00320 D33 0.00433 -0.00001 -0.00002 -0.00044 -0.00047 0.00386 D34 3.13954 -0.00000 0.00001 -0.00030 -0.00029 3.13924 D35 -3.13701 -0.00001 -0.00002 -0.00037 -0.00039 -3.13740 D36 -0.00180 -0.00000 0.00001 -0.00023 -0.00022 -0.00201 D37 -0.00220 0.00000 0.00001 0.00029 0.00030 -0.00189 D38 3.13213 -0.00001 0.00003 -0.00065 -0.00062 3.13151 D39 -3.13742 -0.00000 -0.00002 0.00015 0.00013 -3.13728 D40 -0.00309 -0.00001 0.00001 -0.00079 -0.00078 -0.00388 D41 -0.00737 0.00002 0.00004 0.00115 0.00119 -0.00618 D42 3.12124 0.00001 0.00009 0.00079 0.00088 3.12211 D43 3.14146 0.00003 0.00002 0.00209 0.00210 -3.13962 D44 -0.01312 0.00002 0.00007 0.00173 0.00179 -0.01133 D45 -3.13163 0.00002 -0.00004 0.00107 0.00102 -3.13061 D46 0.02312 0.00002 -0.00009 0.00134 0.00124 0.02436 D47 0.01438 -0.00003 -0.00008 -0.00225 -0.00232 0.01206 D48 -3.11405 -0.00003 -0.00013 -0.00197 -0.00210 -3.11615 D49 3.13348 -0.00001 0.00003 -0.00099 -0.00096 3.13252 D50 -0.00252 -0.00002 0.00001 -0.00150 -0.00150 -0.00402 D51 -0.01232 0.00003 0.00006 0.00215 0.00222 -0.01010 D52 3.13487 0.00002 0.00004 0.00164 0.00168 3.13655 D53 -0.00735 0.00002 0.00004 0.00106 0.00110 -0.00625 D54 3.14149 0.00003 0.00002 0.00203 0.00204 -3.13966 D55 3.12117 0.00001 0.00009 0.00078 0.00087 3.12204 D56 -0.01318 0.00002 0.00007 0.00175 0.00181 -0.01136 D57 -0.00225 0.00000 0.00001 0.00031 0.00032 -0.00193 D58 -3.13744 0.00000 -0.00002 0.00023 0.00021 -3.13723 D59 3.13207 -0.00001 0.00003 -0.00066 -0.00063 3.13144 D60 -0.00312 -0.00001 0.00000 -0.00074 -0.00074 -0.00386 D61 0.00434 -0.00001 -0.00002 -0.00041 -0.00043 0.00391 D62 -3.13695 -0.00000 -0.00002 -0.00033 -0.00035 -3.13730 D63 3.13952 -0.00000 0.00001 -0.00033 -0.00032 3.13920 D64 -0.00177 -0.00000 0.00001 -0.00025 -0.00024 -0.00201 D65 0.00314 -0.00001 -0.00002 -0.00086 -0.00088 0.00226 D66 3.13909 -0.00001 0.00001 -0.00034 -0.00034 3.13876 D67 -3.13876 -0.00002 -0.00002 -0.00094 -0.00096 -3.13972 D68 -0.00280 -0.00001 0.00001 -0.00043 -0.00042 -0.00322 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.036879 0.001800 NO RMS Displacement 0.010455 0.001200 NO Predicted change in Energy=-9.737251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146004 -0.162878 0.038171 2 6 0 0.015913 0.031227 1.367324 3 6 0 1.275050 -0.030110 2.094414 4 6 0 2.507229 0.163213 1.570097 5 6 0 3.789570 0.077143 2.270501 6 6 0 4.956877 0.494800 1.602847 7 6 0 6.203413 0.445655 2.222975 8 6 0 6.315866 -0.026798 3.531235 9 6 0 5.168735 -0.452946 4.208290 10 6 0 3.924706 -0.405882 3.587863 11 1 0 3.050019 -0.759010 4.126136 12 1 0 5.247238 -0.831398 5.224235 13 1 0 7.286255 -0.069004 4.018199 14 1 0 7.087289 0.776308 1.683780 15 1 0 4.876322 0.866729 0.583875 16 1 0 2.579003 0.439695 0.518569 17 6 0 -1.393726 -0.077048 -0.722191 18 6 0 -2.602240 0.405605 -0.180431 19 6 0 -3.761653 0.452305 -0.947478 20 6 0 -3.748819 0.026225 -2.279469 21 6 0 -2.559472 -0.445747 -2.836353 22 6 0 -1.399077 -0.494541 -2.066989 23 1 0 -0.476231 -0.866066 -2.506819 24 1 0 -2.534410 -0.776252 -3.871456 25 1 0 -4.655788 0.068190 -2.876308 26 1 0 -4.680823 0.830449 -0.507403 27 1 0 -2.630989 0.758719 0.846219 28 1 0 0.728683 -0.440147 -0.549495 29 1 0 -0.864033 0.220304 1.980873 30 1 0 1.183437 -0.218742 3.163290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352975 0.000000 3 C 2.503030 1.455284 0.000000 4 C 3.081035 2.503037 1.352978 0.000000 5 C 4.530965 3.880506 2.522958 1.463684 0.000000 6 C 5.377745 4.968249 3.751402 2.472205 1.408121 7 C 6.742312 6.260116 4.952943 3.764014 2.442273 8 C 7.346821 6.661478 5.241592 4.288109 2.825319 9 C 6.761692 5.903989 4.450623 3.797806 2.436825 10 C 5.406482 4.516694 3.064681 2.530710 1.409616 11 H 5.223160 4.176281 2.794585 2.771003 2.165518 12 H 7.511939 6.556420 5.120167 4.674358 3.416838 13 H 8.431364 7.739190 6.311659 5.374590 3.911855 14 H 7.477341 7.117560 5.882266 4.622311 3.421700 15 H 5.155738 4.993539 4.006895 2.660859 2.156197 16 H 2.831879 2.730689 2.098642 1.089635 2.160135 17 C 1.463669 2.522870 3.880442 4.530977 5.987197 18 C 2.530623 3.064380 4.516430 5.406456 6.853480 19 C 3.797746 4.450350 5.903745 6.761704 8.216879 20 C 4.288064 5.241405 6.661328 7.346841 8.805233 21 C 3.764005 4.952879 6.260094 6.742336 8.164784 22 C 2.472224 3.751417 4.968292 5.377756 6.786950 23 H 2.660920 4.007034 4.993712 5.155744 6.473753 24 H 4.622326 5.882260 7.117607 7.477380 8.856898 25 H 5.374545 6.311463 7.739030 8.431391 9.890086 26 H 4.674284 5.119832 6.556099 7.511944 8.946048 27 H 2.770818 2.794080 4.175810 5.223018 6.611861 28 H 1.089636 2.098673 2.730733 2.831950 4.193924 29 H 2.106297 1.089264 2.156681 3.396675 4.664804 30 H 3.396602 2.156639 1.089252 2.106319 2.770659 6 7 8 9 10 6 C 0.000000 7 C 1.393136 0.000000 8 C 2.416112 1.395493 0.000000 9 C 2.780547 2.412368 1.398541 0.000000 10 C 2.411824 2.789361 2.421684 1.390954 0.000000 11 H 3.402225 3.875194 3.399382 2.142284 1.086055 12 H 3.867501 3.398926 2.157683 1.086983 2.146594 13 H 3.402617 2.158761 1.086540 2.160425 3.405684 14 H 2.150455 1.086877 2.157119 3.400746 3.876214 15 H 1.087715 2.150611 3.399649 3.868260 3.398390 16 H 2.613997 4.005170 4.822646 4.595385 3.456369 17 C 6.786970 8.164786 8.805223 8.216863 6.853496 18 C 7.767128 9.127841 9.669335 8.965826 7.580209 19 C 9.083981 10.457263 11.038333 10.351485 8.965820 20 C 9.543641 10.931370 11.621746 11.038270 9.669297 21 C 8.779899 10.157734 10.931300 10.457162 9.127799 22 C 7.405716 8.779841 9.543544 9.083887 7.767102 23 H 6.946939 8.289102 9.126612 8.782312 7.531611 24 H 9.364985 10.723092 11.562391 11.168047 9.874148 25 H 10.613583 12.002809 12.706015 12.123711 10.753378 26 H 9.871731 11.228073 11.746175 10.995392 9.610143 27 H 7.630062 8.946515 9.374037 8.579473 7.200698 28 H 4.835734 6.200315 6.931077 6.507745 5.228142 29 H 5.839627 7.075181 7.349532 6.465983 5.089847 30 H 4.145235 5.150318 5.149180 4.126679 2.780260 11 12 13 14 15 11 H 0.000000 12 H 2.457403 0.000000 13 H 4.293419 2.488646 0.000000 14 H 4.962042 4.301782 2.490714 0.000000 15 H 4.304187 4.955215 4.298600 2.471102 0.000000 16 H 3.830574 5.556838 5.887649 4.668583 2.337584 17 C 6.611975 8.946028 9.890067 8.856891 6.473794 18 C 7.200756 9.610145 10.753421 9.874192 7.531645 19 C 8.579495 10.995364 12.123777 11.168171 8.782448 20 C 9.374038 11.746069 12.706005 11.562492 9.126787 21 C 8.946552 11.227935 12.002714 10.723107 8.289245 22 C 7.630151 9.871621 10.613462 9.364920 6.946996 23 H 7.512789 9.619173 10.171890 8.801440 6.419095 24 H 9.754365 11.970325 12.617144 11.218208 8.801608 25 H 10.444997 12.825676 13.790048 12.617278 10.172101 26 H 9.152158 11.583600 12.825795 11.970492 9.619315 27 H 6.733143 9.152155 10.445013 9.754320 7.512670 28 H 5.229896 7.342096 8.000208 6.848296 4.493925 29 H 4.569575 6.998078 8.406044 7.976273 5.943159 30 H 2.168662 4.597534 6.164226 6.167216 4.633469 16 17 18 19 20 16 H 0.000000 17 C 4.193933 0.000000 18 C 5.228292 1.409597 0.000000 19 C 6.507946 2.436811 1.390964 0.000000 20 C 6.931184 2.825287 2.421680 1.398538 0.000000 21 C 6.200277 2.442250 2.789364 2.412381 1.395501 22 C 4.835600 1.408123 2.411839 2.780573 2.416120 23 H 4.493599 2.156210 3.398403 3.868287 3.399663 24 H 6.848199 3.421684 3.876216 3.400754 2.157123 25 H 8.000338 3.911824 3.405681 2.160419 1.086541 26 H 7.342368 3.416825 2.146604 1.086983 2.157690 27 H 5.230024 2.165465 1.086060 2.142344 3.399415 28 H 2.310534 2.160158 3.456378 4.595430 4.822690 29 H 3.747127 2.770478 2.779737 4.126169 5.148804 30 H 3.061976 4.664633 5.089364 6.465495 7.349203 21 22 23 24 25 21 C 0.000000 22 C 1.393133 0.000000 23 H 2.150617 1.087716 0.000000 24 H 1.086877 2.150452 2.471113 0.000000 25 H 2.158765 3.402621 4.298611 2.490712 0.000000 26 H 3.398942 3.867527 4.955241 4.301793 2.488650 27 H 3.875202 3.402213 4.304158 4.962048 4.293466 28 H 4.005211 2.614021 2.337593 4.668636 5.887698 29 H 5.150127 4.145174 4.633570 6.167093 6.163827 30 H 7.075070 5.839628 5.943371 7.976268 8.405690 26 27 28 29 30 26 H 0.000000 27 H 2.457490 0.000000 28 H 5.556882 3.830495 0.000000 29 H 4.596921 2.167825 3.061977 0.000000 30 H 6.997452 4.568817 3.747078 2.404787 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3149546 0.1528198 0.1455080 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1086954893 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000065 0.000142 -0.000109 Rot= 1.000000 -0.000023 -0.000002 0.000017 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111243055 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022640 0.000401738 0.000185743 2 6 0.000027764 -0.000596473 -0.000102164 3 6 0.000084004 0.000582723 -0.000076890 4 6 -0.000148291 -0.000420890 0.000109120 5 6 -0.000047561 0.000141111 -0.000047472 6 6 0.000028317 -0.000013033 -0.000035281 7 6 0.000034289 0.000021548 -0.000027464 8 6 0.000010198 -0.000023890 0.000022307 9 6 0.000037680 -0.000040287 0.000044189 10 6 0.000001823 -0.000067096 -0.000001275 11 1 -0.000016276 -0.000001639 -0.000006797 12 1 -0.000000688 0.000023562 0.000017132 13 1 0.000009691 0.000010043 0.000005597 14 1 0.000007566 0.000005317 0.000004594 15 1 0.000000354 -0.000004548 -0.000011664 16 1 -0.000029740 0.000033857 -0.000039792 17 6 0.000072750 -0.000130324 0.000005576 18 6 -0.000017634 0.000076947 -0.000010687 19 6 -0.000049055 0.000050464 -0.000002500 20 6 -0.000019617 0.000022472 -0.000004948 21 6 0.000002706 -0.000019386 -0.000041678 22 6 0.000013433 -0.000001056 -0.000031701 23 1 0.000009496 0.000002562 -0.000005349 24 1 -0.000008488 -0.000005694 -0.000004478 25 1 -0.000009930 -0.000012892 -0.000005030 26 1 -0.000015128 -0.000024843 0.000008864 27 1 0.000004482 -0.000005640 0.000004935 28 1 0.000050480 -0.000015886 0.000003589 29 1 0.000042816 -0.000032502 0.000045720 30 1 -0.000052801 0.000043735 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596473 RMS 0.000116611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283015 RMS 0.000051470 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 3 out of 31 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= -8.48D-06 DEPred=-9.74D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.5579D+00 8.0901D-02 Trust test= 8.71D-01 RLast= 2.70D-02 DXMaxT set to 9.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00155 0.00238 0.01275 0.01365 0.01483 Eigenvalues --- 0.01742 0.01757 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01771 0.01810 Eigenvalues --- 0.01817 0.01937 0.02235 0.02505 0.02605 Eigenvalues --- 0.03292 0.14173 0.15430 0.15910 0.15967 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16033 Eigenvalues --- 0.18622 0.21435 0.21982 0.22000 0.22000 Eigenvalues --- 0.22002 0.22031 0.22277 0.22972 0.23463 Eigenvalues --- 0.24999 0.25590 0.28519 0.29877 0.31952 Eigenvalues --- 0.34809 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34830 Eigenvalues --- 0.34835 0.34852 0.35001 0.35329 0.38224 Eigenvalues --- 0.38316 0.38558 0.39388 0.41427 0.41787 Eigenvalues --- 0.41790 0.41790 0.41790 0.41850 0.43129 Eigenvalues --- 0.49130 0.64381 0.647561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.11838831D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.33370 0.66630 Iteration 1 RMS(Cart)= 0.00986653 RMS(Int)= 0.00002697 Iteration 2 RMS(Cart)= 0.00004453 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 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 2.55675 -0.00015 0.00036 -0.00061 -0.00025 2.55651 R2 2.76593 0.00006 0.00032 -0.00023 0.00008 2.76602 R3 2.05911 0.00004 0.00011 -0.00001 0.00010 2.05921 R4 2.75009 -0.00011 -0.00087 0.00066 -0.00021 2.74987 R5 2.05841 -0.00001 -0.00027 0.00028 0.00001 2.05842 R6 2.55676 -0.00016 0.00036 -0.00062 -0.00026 2.55649 R7 2.05839 -0.00001 -0.00026 0.00029 0.00004 2.05842 R8 2.76596 0.00004 0.00031 -0.00028 0.00002 2.76599 R9 2.05911 0.00005 0.00011 -0.00001 0.00010 2.05922 R10 2.66096 0.00007 0.00016 -0.00004 0.00012 2.66109 R11 2.66379 0.00006 0.00036 -0.00030 0.00006 2.66384 R12 2.63264 0.00005 -0.00007 0.00017 0.00010 2.63275 R13 2.05548 0.00001 0.00000 0.00002 0.00002 2.05551 R14 2.63710 0.00005 -0.00012 0.00026 0.00014 2.63723 R15 2.05390 0.00001 -0.00001 0.00003 0.00001 2.05391 R16 2.64286 0.00002 -0.00004 0.00008 0.00004 2.64289 R17 2.05326 0.00001 -0.00002 0.00005 0.00003 2.05329 R18 2.62852 0.00007 -0.00016 0.00033 0.00017 2.62869 R19 2.05410 0.00001 0.00002 0.00000 0.00002 2.05412 R20 2.05235 0.00001 -0.00008 0.00013 0.00005 2.05239 R21 2.66375 0.00008 0.00037 -0.00027 0.00009 2.66385 R22 2.66097 0.00007 0.00016 -0.00005 0.00011 2.66108 R23 2.62854 0.00006 -0.00016 0.00031 0.00016 2.62870 R24 2.05236 0.00000 -0.00008 0.00010 0.00003 2.05238 R25 2.64285 0.00003 -0.00004 0.00008 0.00004 2.64289 R26 2.05410 0.00001 0.00002 -0.00000 0.00002 2.05412 R27 2.63711 0.00004 -0.00012 0.00024 0.00012 2.63723 R28 2.05326 0.00001 -0.00002 0.00006 0.00003 2.05329 R29 2.63264 0.00005 -0.00008 0.00018 0.00010 2.63274 R30 2.05390 0.00001 -0.00001 0.00002 0.00001 2.05391 R31 2.05548 0.00001 0.00000 0.00002 0.00002 2.05551 A1 2.21924 0.00017 0.00092 -0.00046 0.00047 2.21971 A2 2.06039 -0.00012 -0.00002 -0.00051 -0.00053 2.05986 A3 2.00319 -0.00005 -0.00093 0.00096 0.00003 2.00322 A4 2.19978 -0.00006 0.00153 -0.00200 -0.00047 2.19931 A5 2.07325 0.00010 -0.00017 0.00061 0.00044 2.07369 A6 2.00959 -0.00003 -0.00138 0.00139 0.00001 2.00960 A7 2.19979 -0.00006 0.00152 -0.00198 -0.00045 2.19934 A8 2.00954 -0.00003 -0.00134 0.00139 0.00005 2.00959 A9 2.07330 0.00008 -0.00021 0.00058 0.00038 2.07368 A10 2.21936 0.00013 0.00081 -0.00049 0.00032 2.21968 A11 2.06034 -0.00010 0.00003 -0.00049 -0.00046 2.05987 A12 2.00314 -0.00003 -0.00086 0.00096 0.00010 2.00324 A13 2.07367 0.00004 -0.00036 0.00066 0.00030 2.07397 A14 2.15477 -0.00001 0.00087 -0.00118 -0.00031 2.15446 A15 2.05475 -0.00003 -0.00052 0.00053 0.00001 2.05475 A16 2.11791 0.00000 0.00026 -0.00031 -0.00005 2.11786 A17 2.07625 -0.00000 -0.00018 0.00021 0.00003 2.07628 A18 2.08901 -0.00000 -0.00008 0.00010 0.00002 2.08903 A19 2.09596 0.00000 0.00009 -0.00008 0.00001 2.09596 A20 2.08989 0.00000 -0.00013 0.00018 0.00005 2.08993 A21 2.09734 -0.00001 0.00004 -0.00010 -0.00006 2.09729 A22 2.08394 0.00001 -0.00017 0.00023 0.00006 2.08400 A23 2.10051 -0.00001 0.00020 -0.00027 -0.00007 2.10044 A24 2.09872 -0.00000 -0.00003 0.00004 0.00000 2.09873 A25 2.10290 -0.00001 0.00012 -0.00021 -0.00010 2.10280 A26 2.09362 0.00000 -0.00009 0.00012 0.00003 2.09365 A27 2.08664 0.00001 -0.00003 0.00009 0.00006 2.08670 A28 2.11086 0.00002 0.00020 -0.00015 0.00006 2.11091 A29 2.09139 -0.00003 0.00028 -0.00053 -0.00025 2.09114 A30 2.08086 0.00000 -0.00048 0.00067 0.00019 2.08105 A31 2.15469 0.00002 0.00096 -0.00117 -0.00021 2.15448 A32 2.07371 0.00001 -0.00042 0.00064 0.00022 2.07394 A33 2.05479 -0.00004 -0.00055 0.00053 -0.00002 2.05476 A34 2.11085 0.00003 0.00021 -0.00014 0.00007 2.11092 A35 2.09132 -0.00002 0.00036 -0.00057 -0.00022 2.09110 A36 2.08094 -0.00001 -0.00056 0.00071 0.00015 2.08109 A37 2.10288 -0.00001 0.00014 -0.00023 -0.00010 2.10279 A38 2.08664 0.00001 -0.00004 0.00011 0.00007 2.08671 A39 2.09363 0.00000 -0.00009 0.00012 0.00003 2.09366 A40 2.08395 0.00001 -0.00019 0.00024 0.00006 2.08401 A41 2.09872 0.00000 -0.00003 0.00004 0.00001 2.09873 A42 2.10050 -0.00001 0.00021 -0.00028 -0.00007 2.10043 A43 2.09596 0.00001 0.00008 -0.00007 0.00001 2.09597 A44 2.09734 -0.00001 0.00006 -0.00013 -0.00006 2.09727 A45 2.08989 0.00000 -0.00015 0.00020 0.00005 2.08994 A46 2.11788 0.00001 0.00029 -0.00033 -0.00004 2.11785 A47 2.07627 -0.00000 -0.00020 0.00022 0.00002 2.07629 A48 2.08902 -0.00000 -0.00010 0.00011 0.00001 2.08903 D1 -3.11515 0.00006 0.00310 -0.00347 -0.00037 -3.11551 D2 0.06448 -0.00007 0.00391 -0.00361 0.00030 0.06478 D3 0.05697 0.00008 0.00409 -0.00320 0.00089 0.05785 D4 -3.04659 -0.00005 0.00490 -0.00335 0.00155 -3.04504 D5 0.15472 0.00003 0.00654 0.00394 0.01048 0.16520 D6 -2.98796 0.00001 0.00429 0.00514 0.00944 -2.97853 D7 -3.01654 0.00002 0.00559 0.00366 0.00925 -3.00729 D8 0.12396 -0.00000 0.00334 0.00486 0.00821 0.13217 D9 0.41888 -0.00028 0.00000 0.00000 0.00000 0.41888 D10 -2.75927 -0.00016 -0.00091 0.00001 -0.00090 -2.76017 D11 -2.75954 -0.00015 -0.00076 0.00013 -0.00063 -2.76017 D12 0.34550 -0.00003 -0.00168 0.00014 -0.00154 0.34397 D13 -3.11493 0.00006 0.00288 -0.00345 -0.00057 -3.11550 D14 0.05686 0.00008 0.00406 -0.00300 0.00106 0.05792 D15 0.06442 -0.00006 0.00384 -0.00347 0.00037 0.06479 D16 -3.04697 -0.00004 0.00502 -0.00302 0.00200 -3.04497 D17 -2.98714 0.00001 0.00203 0.00597 0.00800 -2.97914 D18 0.15554 0.00004 0.00435 0.00486 0.00922 0.16476 D19 0.12510 -0.00001 0.00090 0.00551 0.00641 0.13151 D20 -3.01540 0.00001 0.00322 0.00441 0.00763 -3.00778 D21 3.13267 0.00000 0.00066 -0.00082 -0.00015 3.13252 D22 -0.00388 0.00001 0.00097 -0.00066 0.00031 -0.00357 D23 -0.00995 -0.00002 -0.00152 0.00022 -0.00130 -0.01125 D24 3.13669 -0.00001 -0.00121 0.00038 -0.00084 3.13585 D25 -3.13078 -0.00000 -0.00067 0.00082 0.00015 -3.13063 D26 0.02419 -0.00001 -0.00088 0.00110 0.00022 0.02442 D27 0.01190 0.00002 0.00162 -0.00027 0.00135 0.01325 D28 -3.11632 0.00001 0.00142 0.00001 0.00143 -3.11489 D29 0.00221 0.00001 0.00058 -0.00011 0.00046 0.00267 D30 -3.13972 0.00001 0.00063 -0.00001 0.00062 -3.13909 D31 3.13873 0.00000 0.00027 -0.00027 -0.00001 3.13872 D32 -0.00320 0.00001 0.00032 -0.00016 0.00015 -0.00305 D33 0.00386 0.00000 0.00031 0.00005 0.00036 0.00422 D34 3.13924 0.00001 0.00020 0.00012 0.00032 3.13956 D35 -3.13740 0.00000 0.00026 -0.00006 0.00020 -3.13719 D36 -0.00201 0.00001 0.00015 0.00001 0.00016 -0.00185 D37 -0.00189 -0.00000 -0.00020 -0.00011 -0.00031 -0.00220 D38 3.13151 0.00001 0.00041 -0.00046 -0.00005 3.13146 D39 -3.13728 -0.00001 -0.00009 -0.00018 -0.00026 -3.13755 D40 -0.00388 0.00001 0.00052 -0.00053 -0.00001 -0.00388 D41 -0.00618 -0.00001 -0.00079 0.00022 -0.00057 -0.00675 D42 3.12211 0.00000 -0.00059 -0.00006 -0.00065 3.12147 D43 -3.13962 -0.00002 -0.00140 0.00058 -0.00083 -3.14045 D44 -0.01133 -0.00001 -0.00119 0.00029 -0.00090 -0.01223 D45 -3.13061 -0.00000 -0.00068 0.00083 0.00014 -3.13046 D46 0.02436 -0.00002 -0.00083 0.00093 0.00010 0.02446 D47 0.01206 0.00002 0.00155 -0.00037 0.00118 0.01324 D48 -3.11615 0.00000 0.00140 -0.00027 0.00113 -3.11502 D49 3.13252 0.00000 0.00064 -0.00077 -0.00013 3.13239 D50 -0.00402 0.00001 0.00100 -0.00074 0.00026 -0.00376 D51 -0.01010 -0.00002 -0.00148 0.00036 -0.00111 -0.01121 D52 3.13655 -0.00001 -0.00112 0.00039 -0.00073 3.13582 D53 -0.00625 -0.00001 -0.00073 0.00024 -0.00050 -0.00675 D54 -3.13966 -0.00002 -0.00136 0.00047 -0.00089 -3.14055 D55 3.12204 0.00001 -0.00058 0.00013 -0.00045 3.12159 D56 -0.01136 -0.00001 -0.00121 0.00036 -0.00085 -0.01221 D57 -0.00193 -0.00000 -0.00021 -0.00008 -0.00029 -0.00222 D58 -3.13723 -0.00001 -0.00014 -0.00022 -0.00036 -3.13759 D59 3.13144 0.00001 0.00042 -0.00031 0.00011 3.13155 D60 -0.00386 0.00001 0.00049 -0.00045 0.00004 -0.00382 D61 0.00391 0.00000 0.00029 0.00007 0.00036 0.00427 D62 -3.13730 -0.00000 0.00023 -0.00008 0.00016 -3.13714 D63 3.13920 0.00001 0.00021 0.00022 0.00043 3.13963 D64 -0.00201 0.00001 0.00016 0.00007 0.00023 -0.00178 D65 0.00226 0.00001 0.00059 -0.00022 0.00036 0.00262 D66 3.13876 0.00000 0.00022 -0.00025 -0.00003 3.13873 D67 -3.13972 0.00001 0.00064 -0.00008 0.00056 -3.13916 D68 -0.00322 0.00001 0.00028 -0.00011 0.00017 -0.00305 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.036995 0.001800 NO RMS Displacement 0.009868 0.001200 NO Predicted change in Energy=-1.058809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146140 -0.162418 0.039556 2 6 0 0.015243 0.030850 1.368764 3 6 0 1.274333 -0.031028 2.095662 4 6 0 2.506105 0.162686 1.570892 5 6 0 3.789009 0.076977 2.270334 6 6 0 4.954653 0.504174 1.605681 7 6 0 6.201378 0.455793 2.225612 8 6 0 6.315762 -0.025943 3.530390 9 6 0 5.170523 -0.462526 4.204029 10 6 0 3.926305 -0.416260 3.583715 11 1 0 3.053094 -0.778012 4.118697 12 1 0 5.250614 -0.848251 5.217120 13 1 0 7.286285 -0.067277 4.017198 14 1 0 7.083882 0.794411 1.689105 15 1 0 4.872566 0.883352 0.589493 16 1 0 2.576779 0.440846 0.519674 17 6 0 -1.393341 -0.076729 -0.721759 18 6 0 -2.599432 0.416497 -0.184006 19 6 0 -3.758783 0.462552 -0.951337 20 6 0 -3.748012 0.025752 -2.279891 21 6 0 -2.560823 -0.455957 -2.833188 22 6 0 -1.400559 -0.504152 -2.063489 23 1 0 -0.479449 -0.883303 -2.500472 24 1 0 -2.537455 -0.794691 -3.865675 25 1 0 -4.654891 0.066880 -2.876954 26 1 0 -4.676230 0.848185 -0.514153 27 1 0 -2.626114 0.778296 0.839688 28 1 0 0.728981 -0.440114 -0.547357 29 1 0 -0.864738 0.218923 1.982583 30 1 0 1.182796 -0.219514 3.164589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352845 0.000000 3 C 2.502514 1.455170 0.000000 4 C 3.079787 2.502526 1.352839 0.000000 5 C 4.529799 3.880241 2.523048 1.463697 0.000000 6 C 5.377283 4.967689 3.751170 2.472490 1.408186 7 C 6.741810 6.259635 4.952742 3.764254 2.442340 8 C 7.345796 6.661261 5.241610 4.288205 2.825387 9 C 6.760163 5.904157 4.451033 3.797818 2.436969 10 C 5.404656 4.516894 3.065234 2.530534 1.409646 11 H 5.220482 4.176713 2.795468 2.770455 2.165414 12 H 7.510158 6.556811 5.120757 4.674323 3.416998 13 H 8.430399 7.738985 6.311670 5.374701 3.911941 14 H 7.477283 7.116974 5.881964 4.622672 3.421802 15 H 5.155916 4.992756 4.006484 2.661322 2.156285 16 H 2.829970 2.729564 2.098278 1.089691 2.160258 17 C 1.463713 2.523087 3.880262 4.529818 5.986067 18 C 2.530566 3.065345 4.516992 5.404683 6.852097 19 C 3.797848 4.451124 5.904243 6.760206 8.215656 20 C 4.288208 5.241641 6.661279 7.345833 8.804196 21 C 3.764242 4.952725 6.259596 6.741839 8.163965 22 C 2.472478 3.751143 4.967638 5.377306 6.786114 23 H 2.661300 4.006418 4.992653 5.155932 6.473212 24 H 4.622660 5.881932 7.116913 7.477321 8.856329 25 H 5.374705 6.311701 7.739005 8.430444 9.889091 26 H 4.674358 5.120871 6.556931 7.510210 8.944741 27 H 2.770456 2.795597 4.176837 5.220471 6.610023 28 H 1.089688 2.098273 2.729526 2.829932 4.191722 29 H 2.106456 1.089271 2.156592 3.396357 4.664795 30 H 3.396345 2.156583 1.089271 2.106442 2.771271 6 7 8 9 10 6 C 0.000000 7 C 1.393190 0.000000 8 C 2.416226 1.395564 0.000000 9 C 2.780742 2.412490 1.398559 0.000000 10 C 2.411911 2.789422 2.421713 1.391045 0.000000 11 H 3.402231 3.875273 3.399517 2.142503 1.086080 12 H 3.867704 3.399059 2.157728 1.086991 2.146723 13 H 3.402717 2.158798 1.086556 2.160457 3.405754 14 H 2.150539 1.086884 2.157156 3.400835 3.876282 15 H 1.087728 2.150682 3.399781 3.868468 3.398494 16 H 2.614900 4.006015 4.823100 4.595439 3.456038 17 C 6.786122 8.163965 8.804182 8.215628 6.852082 18 C 7.763688 9.124804 9.668153 8.966590 7.581191 19 C 9.080971 10.454561 11.037254 10.352105 8.966582 20 C 9.542690 10.930455 11.620740 11.037206 9.668113 21 C 8.781103 10.158686 10.930407 10.454481 9.124749 22 C 7.407309 8.781077 9.542629 9.080894 7.763641 23 H 6.950903 8.292316 9.125857 8.777789 7.526363 24 H 9.367735 10.725422 11.561670 11.164380 9.869996 25 H 10.612661 12.001917 12.705035 12.122679 10.752237 26 H 9.867418 11.224198 11.745055 10.997170 9.612229 27 H 7.624298 8.941443 9.372504 8.581724 7.203531 28 H 4.835654 6.199929 6.929046 6.504111 5.223907 29 H 5.838556 7.074261 7.349507 6.467115 5.091285 30 H 4.144976 5.150134 5.149624 4.128130 2.782305 11 12 13 14 15 11 H 0.000000 12 H 2.457755 0.000000 13 H 4.293641 2.488712 0.000000 14 H 4.962125 4.301872 2.490681 0.000000 15 H 4.304171 4.955431 4.298709 2.471230 0.000000 16 H 3.829550 5.556722 5.888150 4.669749 2.339085 17 C 6.610037 8.944700 9.889070 8.856324 6.473231 18 C 7.203551 9.612230 10.752281 9.870053 7.526420 19 C 8.581719 10.997149 12.122730 11.164473 8.777893 20 C 9.372460 11.744970 12.705027 11.561735 9.125963 21 C 8.941391 11.224076 12.001849 10.725432 8.292391 22 C 7.624266 9.867307 10.612580 9.367709 6.950940 23 H 7.503555 9.612288 10.171163 8.807455 6.427520 24 H 9.747036 11.964700 12.616445 11.222788 8.807539 25 H 10.443467 12.824606 13.789090 12.616537 10.171298 26 H 9.156978 11.587390 12.824702 11.964843 9.612427 27 H 6.739985 9.156987 10.443525 9.747092 7.503588 28 H 5.223766 7.337638 7.998275 6.849130 4.495918 29 H 4.572337 6.999901 8.405994 7.974828 5.941281 30 H 2.172615 4.599493 6.164633 6.166678 4.632692 16 17 18 19 20 16 H 0.000000 17 C 4.191765 0.000000 18 C 5.223880 1.409647 0.000000 19 C 6.504129 2.436975 1.391048 0.000000 20 C 6.929131 2.825377 2.421705 1.398559 0.000000 21 C 6.200072 2.442327 2.789414 2.412495 1.395564 22 C 4.835801 1.408184 2.411918 2.780760 2.416230 23 H 4.496131 2.156289 3.398503 3.868486 3.399785 24 H 6.849323 3.421794 3.876274 3.400834 2.157147 25 H 7.998374 3.911930 3.405747 2.160456 1.086556 26 H 7.337633 3.417005 2.146728 1.086991 2.157734 27 H 5.223637 2.165389 1.086075 2.142522 3.399522 28 H 2.308463 2.160259 3.456030 4.595437 4.823088 29 H 3.746117 2.771335 2.782500 4.128285 5.149687 30 H 3.061836 4.664823 5.091448 6.467245 7.349516 21 22 23 24 25 21 C 0.000000 22 C 1.393188 0.000000 23 H 2.150684 1.087728 0.000000 24 H 1.086884 2.150540 2.471238 0.000000 25 H 2.158795 3.402717 4.298709 2.490664 0.000000 26 H 3.399066 3.867723 4.955450 4.301871 2.488719 27 H 3.875262 3.402219 4.304155 4.962115 4.293655 28 H 4.006006 2.614899 2.339098 4.669750 5.888136 29 H 5.150128 4.144954 4.632617 6.166645 6.164696 30 H 7.074172 5.838453 5.941094 7.974692 8.406001 26 27 28 29 30 26 H 0.000000 27 H 2.457792 0.000000 28 H 5.556719 3.829502 0.000000 29 H 4.599688 2.172914 3.061841 0.000000 30 H 7.000093 4.572591 3.746086 2.404529 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3137632 0.1528044 0.1455822 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1169129395 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000012 0.000040 0.000013 Rot= 1.000000 0.000002 0.000000 0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111243853 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007675 0.000290866 -0.000010529 2 6 -0.000074071 -0.000581551 -0.000002008 3 6 0.000032711 0.000587101 0.000064022 4 6 0.000009562 -0.000280125 -0.000001162 5 6 0.000010438 -0.000008933 -0.000039974 6 6 0.000020442 -0.000001512 0.000000345 7 6 -0.000015971 0.000011785 -0.000002417 8 6 -0.000012345 -0.000009095 0.000005489 9 6 0.000007486 0.000002451 0.000002936 10 6 0.000006354 -0.000000001 0.000020344 11 1 -0.000011655 0.000003849 -0.000008429 12 1 0.000000067 0.000001236 0.000000252 13 1 0.000001197 -0.000000855 -0.000001161 14 1 0.000000044 -0.000003258 0.000000547 15 1 -0.000000888 -0.000003066 -0.000001253 16 1 0.000002012 0.000018843 -0.000009735 17 6 0.000029552 -0.000002862 -0.000021166 18 6 -0.000015193 -0.000002875 0.000004475 19 6 -0.000006946 -0.000005132 -0.000003907 20 6 0.000000137 0.000008653 0.000012341 21 6 0.000009480 -0.000014717 0.000012720 22 6 -0.000006679 0.000009447 -0.000019543 23 1 0.000001086 0.000002061 -0.000000025 24 1 -0.000000276 0.000001408 0.000000430 25 1 0.000000927 0.000002393 -0.000002201 26 1 0.000000686 0.000001413 -0.000000860 27 1 0.000015722 0.000000513 0.000008415 28 1 0.000006828 -0.000026193 -0.000006592 29 1 0.000003807 -0.000007974 0.000003930 30 1 -0.000006841 0.000006130 -0.000005285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587101 RMS 0.000098047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281374 RMS 0.000035346 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 3 out of 31 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= -7.98D-07 DEPred=-1.06D-06 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.5579D+00 7.5445D-02 Trust test= 7.53D-01 RLast= 2.51D-02 DXMaxT set to 9.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00196 0.00242 0.01275 0.01363 0.01499 Eigenvalues --- 0.01743 0.01758 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01780 0.01811 Eigenvalues --- 0.01818 0.01893 0.02240 0.02565 0.02595 Eigenvalues --- 0.03292 0.14208 0.14930 0.15887 0.15988 Eigenvalues --- 0.15997 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16026 0.16041 Eigenvalues --- 0.19211 0.21000 0.21960 0.22000 0.22000 Eigenvalues --- 0.22002 0.22013 0.22435 0.23083 0.23463 Eigenvalues --- 0.24970 0.25868 0.28528 0.30271 0.32158 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34816 0.34833 Eigenvalues --- 0.34839 0.34843 0.34973 0.35254 0.38225 Eigenvalues --- 0.38318 0.38562 0.39385 0.41390 0.41782 Eigenvalues --- 0.41790 0.41790 0.41790 0.41845 0.43169 Eigenvalues --- 0.48694 0.63075 0.647581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.38634729D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65620 0.27949 0.06431 Iteration 1 RMS(Cart)= 0.00281519 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 2.55651 -0.00002 0.00012 -0.00015 -0.00003 2.55647 R2 2.76602 -0.00002 0.00000 -0.00005 -0.00005 2.76597 R3 2.05921 0.00002 -0.00002 0.00007 0.00004 2.05926 R4 2.74987 0.00004 -0.00001 0.00006 0.00005 2.74993 R5 2.05842 -0.00000 -0.00003 0.00002 -0.00001 2.05841 R6 2.55649 -0.00001 0.00013 -0.00015 -0.00003 2.55647 R7 2.05842 -0.00001 -0.00004 0.00002 -0.00002 2.05841 R8 2.76599 -0.00001 0.00002 -0.00004 -0.00002 2.76597 R9 2.05922 0.00001 -0.00003 0.00007 0.00004 2.05926 R10 2.66109 0.00000 -0.00003 0.00004 0.00002 2.66110 R11 2.66384 0.00001 0.00001 0.00001 0.00003 2.66387 R12 2.63275 -0.00001 -0.00004 0.00003 -0.00002 2.63273 R13 2.05551 0.00000 -0.00001 0.00001 0.00000 2.05551 R14 2.63723 0.00001 -0.00006 0.00007 0.00001 2.63725 R15 2.05391 -0.00000 -0.00001 0.00000 -0.00000 2.05391 R16 2.64289 -0.00001 -0.00002 0.00000 -0.00002 2.64288 R17 2.05329 0.00000 -0.00001 0.00001 0.00000 2.05330 R18 2.62869 -0.00000 -0.00007 0.00007 -0.00001 2.62869 R19 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R20 2.05239 0.00000 -0.00002 0.00003 0.00001 2.05240 R21 2.66385 0.00000 0.00000 0.00002 0.00002 2.66387 R22 2.66108 0.00000 -0.00002 0.00004 0.00002 2.66110 R23 2.62870 -0.00000 -0.00007 0.00006 -0.00001 2.62869 R24 2.05238 0.00001 -0.00002 0.00003 0.00002 2.05240 R25 2.64289 -0.00001 -0.00002 0.00001 -0.00001 2.64288 R26 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.63723 0.00001 -0.00005 0.00007 0.00002 2.63725 R28 2.05329 0.00000 -0.00001 0.00001 0.00000 2.05330 R29 2.63274 -0.00001 -0.00004 0.00003 -0.00001 2.63273 R30 2.05391 -0.00000 -0.00001 0.00000 -0.00000 2.05391 R31 2.05551 0.00000 -0.00001 0.00001 0.00000 2.05551 A1 2.21971 -0.00002 -0.00007 0.00011 0.00004 2.21975 A2 2.05986 0.00001 0.00018 -0.00018 -0.00000 2.05986 A3 2.00322 0.00001 -0.00010 0.00007 -0.00003 2.00319 A4 2.19931 0.00005 0.00031 -0.00013 0.00018 2.19949 A5 2.07369 -0.00002 -0.00017 0.00018 0.00001 2.07370 A6 2.00960 -0.00003 -0.00014 -0.00005 -0.00019 2.00941 A7 2.19934 0.00005 0.00030 -0.00012 0.00018 2.19951 A8 2.00959 -0.00003 -0.00015 -0.00005 -0.00019 2.00939 A9 2.07368 -0.00001 -0.00015 0.00017 0.00002 2.07369 A10 2.21968 -0.00001 -0.00003 0.00009 0.00006 2.21974 A11 2.05987 0.00001 0.00016 -0.00018 -0.00002 2.05986 A12 2.00324 0.00001 -0.00012 0.00008 -0.00004 2.00320 A13 2.07397 0.00004 -0.00014 0.00023 0.00009 2.07406 A14 2.15446 -0.00004 0.00019 -0.00027 -0.00008 2.15438 A15 2.05475 0.00000 -0.00005 0.00004 -0.00001 2.05474 A16 2.11786 -0.00001 0.00004 -0.00006 -0.00002 2.11784 A17 2.07628 0.00000 -0.00003 0.00003 0.00000 2.07629 A18 2.08903 0.00001 -0.00001 0.00003 0.00002 2.08904 A19 2.09596 0.00001 0.00001 0.00001 0.00002 2.09599 A20 2.08993 -0.00000 -0.00003 0.00002 -0.00001 2.08993 A21 2.09729 -0.00000 0.00002 -0.00003 -0.00001 2.09727 A22 2.08400 0.00001 -0.00004 0.00005 0.00001 2.08401 A23 2.10044 -0.00000 0.00004 -0.00005 -0.00001 2.10043 A24 2.09873 -0.00000 -0.00000 0.00000 -0.00000 2.09872 A25 2.10280 -0.00001 0.00004 -0.00007 -0.00003 2.10277 A26 2.09365 0.00000 -0.00002 0.00003 0.00001 2.09367 A27 2.08670 0.00001 -0.00002 0.00004 0.00002 2.08672 A28 2.11091 0.00000 0.00000 0.00003 0.00003 2.11094 A29 2.09114 -0.00002 0.00011 -0.00017 -0.00006 2.09108 A30 2.08105 0.00001 -0.00011 0.00015 0.00004 2.08109 A31 2.15448 -0.00005 0.00016 -0.00027 -0.00010 2.15438 A32 2.07394 0.00004 -0.00012 0.00022 0.00010 2.07404 A33 2.05476 0.00001 -0.00005 0.00004 -0.00000 2.05476 A34 2.11092 0.00000 -0.00000 0.00003 0.00002 2.11094 A35 2.09110 -0.00002 0.00011 -0.00017 -0.00006 2.09104 A36 2.08109 0.00002 -0.00011 0.00015 0.00004 2.08113 A37 2.10279 -0.00001 0.00005 -0.00007 -0.00003 2.10276 A38 2.08671 0.00000 -0.00003 0.00004 0.00001 2.08672 A39 2.09366 0.00000 -0.00002 0.00003 0.00001 2.09368 A40 2.08401 0.00001 -0.00004 0.00005 0.00001 2.08402 A41 2.09873 -0.00000 -0.00001 0.00000 -0.00000 2.09872 A42 2.10043 -0.00000 0.00004 -0.00005 -0.00001 2.10043 A43 2.09597 0.00001 0.00000 0.00002 0.00002 2.09599 A44 2.09727 -0.00000 0.00003 -0.00004 -0.00001 2.09726 A45 2.08994 -0.00000 -0.00003 0.00002 -0.00001 2.08993 A46 2.11785 -0.00001 0.00004 -0.00006 -0.00002 2.11782 A47 2.07629 0.00001 -0.00003 0.00004 0.00001 2.07630 A48 2.08903 0.00001 -0.00001 0.00003 0.00002 2.08905 D1 -3.11551 0.00008 0.00042 -0.00019 0.00024 -3.11528 D2 0.06478 -0.00006 0.00027 -0.00009 0.00018 0.06496 D3 0.05785 0.00008 0.00009 0.00008 0.00017 0.05803 D4 -3.04504 -0.00006 -0.00006 0.00018 0.00012 -3.04492 D5 0.16520 -0.00001 -0.00297 -0.00004 -0.00301 0.16219 D6 -2.97853 -0.00001 -0.00283 -0.00016 -0.00299 -2.98152 D7 -3.00729 -0.00001 -0.00264 -0.00030 -0.00295 -3.01024 D8 0.13217 -0.00001 -0.00250 -0.00043 -0.00293 0.12924 D9 0.41888 -0.00028 -0.00000 0.00000 -0.00000 0.41888 D10 -2.76017 -0.00014 0.00022 -0.00009 0.00014 -2.76003 D11 -2.76017 -0.00014 0.00014 -0.00009 0.00005 -2.76012 D12 0.34397 -0.00000 0.00037 -0.00018 0.00019 0.34416 D13 -3.11550 0.00008 0.00047 -0.00016 0.00031 -3.11518 D14 0.05792 0.00008 0.00003 0.00012 0.00015 0.05807 D15 0.06479 -0.00006 0.00024 -0.00007 0.00018 0.06497 D16 -3.04497 -0.00006 -0.00020 0.00022 0.00001 -3.04496 D17 -2.97914 -0.00000 -0.00255 0.00024 -0.00232 -2.98145 D18 0.16476 -0.00001 -0.00275 0.00024 -0.00250 0.16226 D19 0.13151 -0.00000 -0.00212 -0.00004 -0.00216 0.12935 D20 -3.00778 -0.00001 -0.00231 -0.00003 -0.00235 -3.01012 D21 3.13252 -0.00000 0.00012 -0.00022 -0.00010 3.13242 D22 -0.00357 -0.00000 -0.00001 -0.00012 -0.00014 -0.00370 D23 -0.01125 0.00000 0.00030 -0.00023 0.00007 -0.01117 D24 3.13585 0.00000 0.00017 -0.00013 0.00004 3.13589 D25 -3.13063 0.00000 -0.00012 0.00016 0.00005 -3.13058 D26 0.02442 0.00000 -0.00016 -0.00004 -0.00021 0.02421 D27 0.01325 -0.00000 -0.00031 0.00017 -0.00014 0.01311 D28 -3.11489 -0.00000 -0.00035 -0.00004 -0.00039 -3.11529 D29 0.00267 0.00000 -0.00010 0.00019 0.00009 0.00276 D30 -3.13909 -0.00000 -0.00015 0.00011 -0.00004 -3.13913 D31 3.13872 0.00000 0.00003 0.00009 0.00012 3.13884 D32 -0.00305 -0.00000 -0.00002 0.00002 -0.00001 -0.00305 D33 0.00422 -0.00000 -0.00009 -0.00009 -0.00018 0.00404 D34 3.13956 -0.00000 -0.00009 0.00007 -0.00002 3.13954 D35 -3.13719 0.00000 -0.00004 -0.00001 -0.00006 -3.13725 D36 -0.00185 0.00000 -0.00004 0.00015 0.00011 -0.00175 D37 -0.00220 0.00000 0.00009 0.00003 0.00012 -0.00208 D38 3.13146 0.00000 0.00006 0.00024 0.00030 3.13176 D39 -3.13755 0.00000 0.00008 -0.00013 -0.00004 -3.13759 D40 -0.00388 0.00000 0.00005 0.00008 0.00013 -0.00375 D41 -0.00675 0.00000 0.00012 -0.00008 0.00004 -0.00671 D42 3.12147 0.00000 0.00017 0.00013 0.00029 3.12176 D43 -3.14045 0.00000 0.00015 -0.00028 -0.00013 -3.14058 D44 -0.01223 0.00000 0.00020 -0.00008 0.00012 -0.01211 D45 -3.13046 0.00000 -0.00012 0.00005 -0.00006 -3.13052 D46 0.02446 0.00000 -0.00011 -0.00015 -0.00026 0.02420 D47 0.01324 -0.00000 -0.00026 0.00018 -0.00008 0.01316 D48 -3.11502 0.00000 -0.00025 -0.00002 -0.00027 -3.11530 D49 3.13239 -0.00000 0.00011 -0.00014 -0.00003 3.13236 D50 -0.00376 -0.00000 0.00001 -0.00005 -0.00004 -0.00380 D51 -0.01121 -0.00000 0.00024 -0.00026 -0.00002 -0.01123 D52 3.13582 -0.00000 0.00014 -0.00017 -0.00003 3.13580 D53 -0.00675 0.00000 0.00010 -0.00007 0.00003 -0.00672 D54 -3.14055 0.00000 0.00018 -0.00026 -0.00008 -3.14063 D55 3.12159 -0.00000 0.00010 0.00012 0.00022 3.12181 D56 -0.01221 0.00000 0.00018 -0.00006 0.00011 -0.01210 D57 -0.00222 0.00000 0.00008 0.00004 0.00012 -0.00210 D58 -3.13759 0.00000 0.00011 -0.00011 0.00000 -3.13759 D59 3.13155 0.00000 0.00000 0.00022 0.00023 3.13178 D60 -0.00382 0.00000 0.00003 0.00008 0.00011 -0.00371 D61 0.00427 -0.00000 -0.00010 -0.00011 -0.00021 0.00406 D62 -3.13714 0.00000 -0.00003 -0.00000 -0.00003 -3.13717 D63 3.13963 -0.00000 -0.00013 0.00003 -0.00009 3.13954 D64 -0.00178 0.00000 -0.00006 0.00015 0.00008 -0.00169 D65 0.00262 0.00000 -0.00007 0.00023 0.00016 0.00278 D66 3.13873 0.00000 0.00003 0.00014 0.00017 3.13890 D67 -3.13916 -0.00000 -0.00013 0.00012 -0.00002 -3.13917 D68 -0.00305 -0.00000 -0.00003 0.00003 -0.00001 -0.00305 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010741 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-1.195148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146183 -0.162711 0.039286 2 6 0 0.015418 0.030944 1.368392 3 6 0 1.274533 -0.030646 2.095330 4 6 0 2.506384 0.162920 1.570726 5 6 0 3.789218 0.077101 2.270262 6 6 0 4.955411 0.501502 1.604762 7 6 0 6.202026 0.452947 2.224883 8 6 0 6.315784 -0.026250 3.530659 9 6 0 5.169990 -0.459930 4.205212 10 6 0 3.925863 -0.413424 3.584742 11 1 0 3.052100 -0.772648 4.120537 12 1 0 5.249538 -0.843413 5.219197 13 1 0 7.286238 -0.067715 4.017596 14 1 0 7.084972 0.789338 1.687704 15 1 0 4.873837 0.878589 0.587755 16 1 0 2.577221 0.440906 0.519451 17 6 0 -1.393420 -0.077011 -0.721919 18 6 0 -2.600162 0.413402 -0.183029 19 6 0 -3.759585 0.459736 -0.950229 20 6 0 -3.748246 0.025998 -2.279775 21 6 0 -2.560468 -0.453049 -2.834140 22 6 0 -1.400105 -0.501426 -2.064615 23 1 0 -0.478501 -0.878346 -2.502488 24 1 0 -2.536687 -0.789410 -3.867393 25 1 0 -4.655178 0.067329 -2.876745 26 1 0 -4.677547 0.843090 -0.512124 27 1 0 -2.627294 0.772612 0.841574 28 1 0 0.728830 -0.440729 -0.547679 29 1 0 -0.864446 0.219229 1.982305 30 1 0 1.182799 -0.218937 3.164265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352827 0.000000 3 C 2.502637 1.455198 0.000000 4 C 3.080172 2.502652 1.352824 0.000000 5 C 4.530138 3.880344 2.523064 1.463687 0.000000 6 C 5.377561 4.967980 3.751360 2.472555 1.408194 7 C 6.742079 6.259855 4.952861 3.764280 2.442326 8 C 7.346110 6.661328 5.241603 4.288199 2.825388 9 C 6.760546 5.904077 4.450896 3.797796 2.436999 10 C 5.405060 4.516774 3.065032 2.530484 1.409661 11 H 5.220886 4.176302 2.794956 2.770312 2.165395 12 H 7.510569 6.556616 5.120528 4.674285 3.417030 13 H 8.430709 7.739046 6.311662 5.374697 3.911942 14 H 7.477518 7.117283 5.882154 4.622721 3.421790 15 H 5.156135 4.993208 4.006804 2.661437 2.156295 16 H 2.830520 2.729763 2.098273 1.089713 2.160238 17 C 1.463686 2.523069 3.880337 4.530150 5.986371 18 C 2.530482 3.065034 4.516786 5.405109 6.852438 19 C 3.797795 4.450900 5.904087 6.760597 8.215984 20 C 4.288183 5.241594 6.661310 7.346121 8.804477 21 C 3.764258 4.952849 6.259818 6.742051 8.164220 22 C 2.472538 3.751355 4.967943 5.377519 6.786378 23 H 2.661425 4.006804 4.993161 5.156050 6.473442 24 H 4.622704 5.882147 7.117245 7.477475 8.856563 25 H 5.374680 6.311654 7.739031 8.430724 9.889368 26 H 4.674286 5.120531 6.556637 7.510643 8.945084 27 H 2.770271 2.794912 4.176287 5.220923 6.610334 28 H 1.089711 2.098276 2.729735 2.830500 4.192244 29 H 2.106443 1.089266 2.156488 3.396331 4.664731 30 H 3.396299 2.156474 1.089262 2.106433 2.771336 6 7 8 9 10 6 C 0.000000 7 C 1.393182 0.000000 8 C 2.416240 1.395572 0.000000 9 C 2.780780 2.412498 1.398551 0.000000 10 C 2.411924 2.789396 2.421684 1.391042 0.000000 11 H 3.402230 3.875257 3.399515 2.142527 1.086085 12 H 3.867744 3.399072 2.157729 1.086992 2.146730 13 H 3.402723 2.158802 1.086557 2.160448 3.405730 14 H 2.150525 1.086883 2.157155 3.400834 3.876255 15 H 1.087729 2.150685 3.399799 3.868506 3.398512 16 H 2.614835 4.005977 4.823118 4.595519 3.456114 17 C 6.786441 8.164269 8.804478 8.215936 6.852392 18 C 7.764705 9.125684 9.668447 8.966305 7.580813 19 C 9.081898 10.455384 11.037554 10.351892 8.966296 20 C 9.543028 10.930788 11.621040 11.037487 9.668381 21 C 8.780857 10.158535 10.930721 10.455262 9.125574 22 C 7.406941 8.780832 9.542946 9.081773 7.764593 23 H 6.949884 8.291551 9.126185 8.779167 7.527878 24 H 9.367095 10.724941 11.561999 11.165499 9.871181 25 H 10.613003 12.002257 12.705337 12.122955 10.752497 26 H 9.868727 11.225352 11.745347 10.996595 9.611545 27 H 7.625836 8.942741 9.372726 8.580842 7.202466 28 H 4.835782 6.200131 6.929552 6.504940 5.224812 29 H 5.838917 7.074496 7.349378 6.466606 5.090689 30 H 4.145321 5.150389 5.149651 4.127874 2.781911 11 12 13 14 15 11 H 0.000000 12 H 2.457803 0.000000 13 H 4.293652 2.488713 0.000000 14 H 4.962109 4.301875 2.490672 0.000000 15 H 4.304168 4.955471 4.298719 2.471229 0.000000 16 H 3.829627 5.556830 5.888171 4.669694 2.338948 17 C 6.610290 8.945006 9.889365 8.856634 6.473556 18 C 7.202462 9.611525 10.752563 9.871311 7.528025 19 C 8.580821 10.996559 12.123023 11.165650 8.779339 20 C 9.372648 11.745236 12.705333 11.562101 9.126332 21 C 8.942628 11.225186 12.002182 10.724975 8.291652 22 C 7.625732 9.868567 10.612914 9.367096 6.949953 23 H 7.506049 9.614368 10.171519 8.805964 6.425258 24 H 9.748940 11.966383 12.616803 11.221758 8.806044 25 H 10.443641 12.824864 13.789401 12.616917 10.171677 26 H 9.155305 11.586171 12.824979 11.966578 9.614568 27 H 6.737577 9.155305 10.443724 9.749067 7.506172 28 H 5.224939 7.338652 7.998779 6.849126 4.495652 29 H 4.571125 6.999106 8.405854 7.975278 5.942004 30 H 2.171483 4.599031 6.164658 6.167049 4.633220 16 17 18 19 20 16 H 0.000000 17 C 4.192282 0.000000 18 C 5.224895 1.409657 0.000000 19 C 6.505030 2.436998 1.391044 0.000000 20 C 6.929599 2.825373 2.421678 1.398553 0.000000 21 C 6.200127 2.442311 2.789391 2.412505 1.395573 22 C 4.835753 1.408192 2.411932 2.780798 2.416244 23 H 4.495551 2.156302 3.398521 3.868525 3.399804 24 H 6.849097 3.421779 3.876251 3.400837 2.157150 25 H 7.998831 3.911927 3.405726 2.160448 1.086557 26 H 7.338771 3.417030 2.146734 1.086992 2.157737 27 H 5.225013 2.165367 1.086084 2.142552 3.399527 28 H 2.309241 2.160231 3.456110 4.595515 4.823091 29 H 3.746218 2.771354 2.781921 4.127884 5.149657 30 H 3.061837 4.664705 5.090680 6.466592 7.349338 21 22 23 24 25 21 C 0.000000 22 C 1.393180 0.000000 23 H 2.150687 1.087729 0.000000 24 H 1.086883 2.150525 2.471235 0.000000 25 H 2.158800 3.402725 4.298720 2.490660 0.000000 26 H 3.399082 3.867762 4.955490 4.301879 2.488723 27 H 3.875253 3.402220 4.304152 4.962105 4.293674 28 H 4.005938 2.614793 2.338897 4.669655 5.888142 29 H 5.150397 4.145339 4.633249 6.167066 6.164665 30 H 7.074441 5.838868 5.941955 7.975226 8.405815 26 27 28 29 30 26 H 0.000000 27 H 2.457845 0.000000 28 H 5.556831 3.829594 0.000000 29 H 4.599035 2.171436 3.061845 0.000000 30 H 6.999099 4.571091 3.746173 2.404211 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3139876 0.1528084 0.1455605 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1098385813 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000018 -0.000014 -0.000033 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) = -618.111243968 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029603 0.000271510 -0.000039651 2 6 -0.000048437 -0.000572836 0.000035070 3 6 -0.000005999 0.000572206 0.000059491 4 6 0.000020476 -0.000273591 -0.000046985 5 6 0.000009674 0.000000458 -0.000011748 6 6 -0.000001262 0.000003294 0.000004161 7 6 -0.000004878 -0.000007353 -0.000000942 8 6 -0.000003536 0.000004965 0.000000127 9 6 -0.000004987 0.000002460 0.000001026 10 6 0.000004694 0.000002426 0.000014070 11 1 0.000001588 -0.000000071 -0.000003869 12 1 0.000000464 -0.000003038 -0.000002181 13 1 0.000000932 -0.000000168 -0.000002068 14 1 0.000000789 -0.000001816 0.000000871 15 1 -0.000000861 -0.000000319 0.000000004 16 1 -0.000000764 -0.000001141 -0.000003895 17 6 0.000007925 0.000004931 -0.000016408 18 6 -0.000015941 -0.000001784 0.000001944 19 6 0.000002454 -0.000001315 0.000005275 20 6 0.000002122 -0.000005581 0.000002199 21 6 0.000002519 0.000007861 0.000003431 22 6 -0.000003712 -0.000006914 0.000004510 23 1 0.000000098 -0.000001372 0.000001296 24 1 -0.000001247 0.000000402 0.000000160 25 1 0.000001334 -0.000000335 -0.000001759 26 1 0.000001831 0.000003771 -0.000002053 27 1 0.000001918 -0.000000210 -0.000003451 28 1 0.000003847 0.000001576 -0.000001176 29 1 0.000002927 0.000001243 0.000003039 30 1 -0.000003570 0.000000744 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572836 RMS 0.000095336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284302 RMS 0.000033532 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 3 out of 31 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= -1.15D-07 DEPred=-1.20D-07 R= 9.59D-01 Trust test= 9.59D-01 RLast= 7.65D-03 DXMaxT set to 9.26D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00200 0.00243 0.01280 0.01368 0.01510 Eigenvalues --- 0.01744 0.01758 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01789 0.01813 Eigenvalues --- 0.01824 0.02005 0.02262 0.02589 0.02598 Eigenvalues --- 0.03292 0.14020 0.14614 0.15798 0.15983 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16029 0.16055 Eigenvalues --- 0.18828 0.20788 0.21932 0.22000 0.22000 Eigenvalues --- 0.22001 0.22005 0.22421 0.22896 0.23464 Eigenvalues --- 0.24953 0.25908 0.28533 0.30340 0.32016 Eigenvalues --- 0.34809 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34833 Eigenvalues --- 0.34840 0.34869 0.34949 0.35234 0.38225 Eigenvalues --- 0.38339 0.38565 0.39388 0.41443 0.41787 Eigenvalues --- 0.41789 0.41790 0.41790 0.42054 0.43000 Eigenvalues --- 0.48959 0.63231 0.647581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.50419775D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.74891 0.17616 0.06417 0.01076 Iteration 1 RMS(Cart)= 0.00008580 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 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 2.55647 0.00000 0.00003 -0.00003 -0.00000 2.55647 R2 2.76597 0.00000 0.00001 -0.00000 0.00001 2.76597 R3 2.05926 0.00000 -0.00002 0.00003 0.00001 2.05927 R4 2.74993 0.00000 -0.00001 0.00001 0.00000 2.74993 R5 2.05841 -0.00000 -0.00000 0.00000 -0.00000 2.05841 R6 2.55647 0.00000 0.00003 -0.00003 -0.00000 2.55647 R7 2.05841 -0.00000 -0.00000 0.00000 -0.00000 2.05841 R8 2.76597 0.00000 0.00001 -0.00000 0.00001 2.76597 R9 2.05926 0.00000 -0.00002 0.00003 0.00001 2.05927 R10 2.66110 -0.00001 -0.00001 -0.00000 -0.00001 2.66109 R11 2.66387 0.00001 -0.00001 0.00002 0.00002 2.66389 R12 2.63273 -0.00000 -0.00000 -0.00000 -0.00001 2.63272 R13 2.05551 -0.00000 -0.00000 0.00000 0.00000 2.05551 R14 2.63725 -0.00000 -0.00002 0.00001 -0.00000 2.63725 R15 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R17 2.05330 -0.00000 -0.00000 0.00000 0.00000 2.05330 R18 2.62869 -0.00001 -0.00001 0.00000 -0.00001 2.62868 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R20 2.05240 -0.00000 -0.00001 0.00000 -0.00001 2.05240 R21 2.66387 0.00001 -0.00001 0.00002 0.00002 2.66388 R22 2.66110 -0.00001 -0.00001 -0.00000 -0.00001 2.66109 R23 2.62869 -0.00001 -0.00001 0.00000 -0.00001 2.62868 R24 2.05240 -0.00000 -0.00001 0.00000 -0.00001 2.05239 R25 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R27 2.63725 -0.00000 -0.00002 0.00001 -0.00001 2.63725 R28 2.05330 -0.00000 -0.00000 0.00000 0.00000 2.05330 R29 2.63273 -0.00000 -0.00001 -0.00000 -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 2.21975 0.00001 -0.00003 0.00006 0.00003 2.21977 A2 2.05986 -0.00001 0.00004 -0.00006 -0.00002 2.05984 A3 2.00319 -0.00000 -0.00001 -0.00000 -0.00001 2.00318 A4 2.19949 0.00001 0.00002 0.00002 0.00003 2.19952 A5 2.07370 0.00001 -0.00004 0.00005 0.00001 2.07371 A6 2.00941 -0.00001 0.00002 -0.00007 -0.00004 2.00937 A7 2.19951 0.00001 0.00001 0.00002 0.00003 2.19955 A8 2.00939 -0.00001 0.00002 -0.00006 -0.00004 2.00935 A9 2.07369 0.00001 -0.00004 0.00004 0.00000 2.07370 A10 2.21974 0.00000 -0.00003 0.00004 0.00002 2.21976 A11 2.05986 -0.00000 0.00004 -0.00005 -0.00001 2.05985 A12 2.00320 -0.00000 -0.00001 0.00001 -0.00000 2.00319 A13 2.07406 0.00000 -0.00005 0.00006 0.00001 2.07407 A14 2.15438 -0.00000 0.00006 -0.00007 -0.00001 2.15437 A15 2.05474 0.00000 -0.00001 0.00001 0.00001 2.05475 A16 2.11784 -0.00000 0.00001 -0.00002 -0.00001 2.11783 A17 2.07629 0.00000 -0.00001 0.00001 0.00000 2.07629 A18 2.08904 0.00000 -0.00001 0.00002 0.00001 2.08905 A19 2.09599 0.00000 -0.00000 0.00001 0.00001 2.09599 A20 2.08993 0.00000 -0.00000 0.00001 0.00000 2.08993 A21 2.09727 -0.00000 0.00001 -0.00002 -0.00001 2.09726 A22 2.08401 0.00000 -0.00001 0.00002 0.00001 2.08402 A23 2.10043 -0.00000 0.00001 -0.00003 -0.00002 2.10042 A24 2.09872 0.00000 0.00000 0.00001 0.00001 2.09873 A25 2.10277 -0.00000 0.00002 -0.00003 -0.00001 2.10276 A26 2.09367 0.00000 -0.00001 0.00001 0.00001 2.09367 A27 2.08672 0.00000 -0.00001 0.00002 0.00001 2.08672 A28 2.11094 0.00000 -0.00001 0.00001 0.00000 2.11094 A29 2.09108 -0.00000 0.00004 -0.00006 -0.00002 2.09106 A30 2.08109 0.00000 -0.00003 0.00005 0.00001 2.08110 A31 2.15438 0.00000 0.00006 -0.00006 -0.00001 2.15438 A32 2.07404 -0.00000 -0.00005 0.00005 0.00000 2.07404 A33 2.05476 0.00000 -0.00001 0.00001 0.00000 2.05477 A34 2.11094 0.00000 -0.00001 0.00001 0.00000 2.11095 A35 2.09104 -0.00000 0.00004 -0.00006 -0.00002 2.09102 A36 2.08113 0.00000 -0.00003 0.00004 0.00001 2.08114 A37 2.10276 -0.00000 0.00002 -0.00003 -0.00001 2.10275 A38 2.08672 0.00000 -0.00001 0.00002 0.00001 2.08673 A39 2.09368 0.00000 -0.00001 0.00001 0.00000 2.09368 A40 2.08402 0.00000 -0.00001 0.00002 0.00001 2.08403 A41 2.09872 0.00000 0.00000 0.00001 0.00001 2.09873 A42 2.10043 -0.00000 0.00001 -0.00003 -0.00002 2.10041 A43 2.09599 0.00000 -0.00000 0.00001 0.00001 2.09600 A44 2.09726 -0.00000 0.00001 -0.00002 -0.00001 2.09725 A45 2.08993 0.00000 -0.00000 0.00001 0.00000 2.08993 A46 2.11782 -0.00000 0.00001 -0.00002 -0.00001 2.11781 A47 2.07630 -0.00000 -0.00001 0.00001 -0.00000 2.07630 A48 2.08905 0.00000 -0.00001 0.00002 0.00001 2.08906 D1 -3.11528 0.00007 0.00002 -0.00003 -0.00001 -3.11528 D2 0.06496 -0.00007 -0.00001 0.00002 0.00001 0.06498 D3 0.05803 0.00007 -0.00004 -0.00001 -0.00006 0.05797 D4 -3.04492 -0.00007 -0.00007 0.00003 -0.00004 -3.04495 D5 0.16219 -0.00000 0.00008 -0.00004 0.00004 0.16222 D6 -2.98152 0.00000 0.00011 0.00000 0.00012 -2.98140 D7 -3.01024 0.00000 0.00014 -0.00005 0.00009 -3.01015 D8 0.12924 0.00000 0.00017 -0.00001 0.00017 0.12941 D9 0.41888 -0.00028 0.00000 0.00000 -0.00000 0.41888 D10 -2.76003 -0.00014 0.00002 -0.00005 -0.00003 -2.76007 D11 -2.76012 -0.00014 0.00002 -0.00004 -0.00002 -2.76014 D12 0.34416 -0.00001 0.00004 -0.00009 -0.00005 0.34410 D13 -3.11518 0.00007 0.00001 -0.00002 -0.00001 -3.11520 D14 0.05807 0.00007 -0.00005 0.00000 -0.00005 0.05802 D15 0.06497 -0.00007 -0.00001 0.00003 0.00002 0.06499 D16 -3.04496 -0.00007 -0.00007 0.00006 -0.00001 -3.04497 D17 -2.98145 -0.00000 0.00001 0.00002 0.00004 -2.98142 D18 0.16226 0.00000 0.00001 0.00005 0.00005 0.16231 D19 0.12935 0.00000 0.00008 -0.00001 0.00007 0.12943 D20 -3.01012 0.00000 0.00007 0.00002 0.00009 -3.01003 D21 3.13242 0.00000 0.00005 0.00004 0.00009 3.13251 D22 -0.00370 0.00000 0.00003 -0.00001 0.00001 -0.00369 D23 -0.01117 0.00000 0.00005 0.00002 0.00007 -0.01110 D24 3.13589 0.00000 0.00003 -0.00004 -0.00000 3.13589 D25 -3.13058 -0.00000 -0.00003 -0.00003 -0.00006 -3.13064 D26 0.02421 0.00000 0.00002 0.00004 0.00006 0.02427 D27 0.01311 -0.00000 -0.00004 -0.00000 -0.00004 0.01307 D28 -3.11529 0.00000 0.00001 0.00006 0.00007 -3.11521 D29 0.00276 -0.00000 -0.00005 -0.00004 -0.00009 0.00267 D30 -3.13913 -0.00000 -0.00003 -0.00005 -0.00007 -3.13921 D31 3.13884 -0.00000 -0.00003 0.00002 -0.00001 3.13883 D32 -0.00305 0.00000 -0.00000 0.00001 0.00000 -0.00305 D33 0.00404 0.00000 0.00002 0.00004 0.00007 0.00411 D34 3.13954 -0.00000 -0.00002 -0.00001 -0.00003 3.13952 D35 -3.13725 0.00000 0.00000 0.00005 0.00005 -3.13720 D36 -0.00175 -0.00000 -0.00004 -0.00000 -0.00004 -0.00179 D37 -0.00208 -0.00000 -0.00001 -0.00003 -0.00004 -0.00212 D38 3.13176 -0.00000 -0.00006 -0.00008 -0.00015 3.13161 D39 -3.13759 0.00000 0.00003 0.00003 0.00006 -3.13753 D40 -0.00375 -0.00000 -0.00002 -0.00003 -0.00005 -0.00380 D41 -0.00671 0.00000 0.00002 0.00000 0.00002 -0.00668 D42 3.12176 -0.00000 -0.00003 -0.00006 -0.00009 3.12167 D43 -3.14058 0.00000 0.00007 0.00006 0.00013 -3.14045 D44 -0.01211 0.00000 0.00002 -0.00000 0.00002 -0.01209 D45 -3.13052 -0.00000 -0.00001 -0.00001 -0.00001 -3.13054 D46 0.02420 0.00000 0.00004 0.00003 0.00008 0.02428 D47 0.01316 -0.00000 -0.00004 -0.00005 -0.00009 0.01307 D48 -3.11530 -0.00000 0.00001 -0.00001 -0.00000 -3.11530 D49 3.13236 0.00000 0.00003 0.00003 0.00006 3.13242 D50 -0.00380 -0.00000 0.00001 -0.00003 -0.00003 -0.00383 D51 -0.01123 0.00000 0.00006 0.00007 0.00013 -0.01110 D52 3.13580 0.00000 0.00004 0.00001 0.00005 3.13585 D53 -0.00672 0.00000 0.00002 0.00002 0.00004 -0.00668 D54 -3.14063 0.00000 0.00007 0.00006 0.00013 -3.14050 D55 3.12181 -0.00000 -0.00003 -0.00002 -0.00005 3.12176 D56 -0.01210 0.00000 0.00002 0.00003 0.00004 -0.01206 D57 -0.00210 -0.00000 -0.00001 -0.00001 -0.00002 -0.00213 D58 -3.13759 0.00000 0.00002 0.00002 0.00005 -3.13754 D59 3.13178 -0.00000 -0.00006 -0.00006 -0.00011 3.13166 D60 -0.00371 -0.00000 -0.00002 -0.00002 -0.00004 -0.00375 D61 0.00406 0.00000 0.00003 0.00004 0.00007 0.00412 D62 -3.13717 0.00000 0.00000 0.00003 0.00003 -3.13714 D63 3.13954 -0.00000 -0.00001 0.00000 -0.00001 3.13953 D64 -0.00169 -0.00000 -0.00004 -0.00001 -0.00004 -0.00174 D65 0.00278 -0.00000 -0.00006 -0.00006 -0.00012 0.00266 D66 3.13890 -0.00000 -0.00004 -0.00000 -0.00004 3.13886 D67 -3.13917 -0.00000 -0.00003 -0.00006 -0.00009 -3.13926 D68 -0.00305 0.00000 -0.00001 0.00001 -0.00000 -0.00305 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.648291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3528 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4637 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4552 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3528 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0893 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4637 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4082 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4097 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.391 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4097 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4082 -DE/DX = 0.0 ! ! R23 R(18,19) 1.391 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3932 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.1821 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.0213 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7743 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.0213 -DE/DX = 0.0 ! ! A5 A(1,2,29) 118.8144 -DE/DX = 0.0 ! ! A6 A(3,2,29) 115.1308 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.0229 -DE/DX = 0.0 ! ! A8 A(2,3,30) 115.1298 -DE/DX = 0.0 ! ! A9 A(4,3,30) 118.8139 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.1817 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.0212 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7748 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8349 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4368 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7282 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3433 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9625 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6934 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0911 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7439 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.165 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4052 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3459 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.248 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4801 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9583 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5601 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.948 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.81 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2377 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4369 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8338 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7292 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.948 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8078 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.24 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4793 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5603 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.959 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4056 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2478 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3457 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0915 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1644 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7441 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3423 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9633 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6937 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -178.4922 -DE/DX = 0.0001 ! ! D2 D(17,1,2,29) 3.7222 -DE/DX = -0.0001 ! ! D3 D(28,1,2,3) 3.3247 -DE/DX = 0.0001 ! ! D4 D(28,1,2,29) -174.4609 -DE/DX = -0.0001 ! ! D5 D(2,1,17,18) 9.2927 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -170.8285 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -172.4738 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 7.405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 24.0 -DE/DX = -0.0003 ! ! D10 D(1,2,3,30) -158.1382 -DE/DX = -0.0001 ! ! D11 D(29,2,3,4) -158.143 -DE/DX = -0.0001 ! ! D12 D(29,2,3,30) 19.7188 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -178.4869 -DE/DX = 0.0001 ! ! D14 D(2,3,4,16) 3.3272 -DE/DX = 0.0001 ! ! D15 D(30,3,4,5) 3.7225 -DE/DX = -0.0001 ! ! D16 D(30,3,4,16) -174.4634 -DE/DX = -0.0001 ! ! D17 D(3,4,5,6) -170.8248 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 9.2965 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 7.4115 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -172.4672 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.4743 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.2123 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.6401 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.6734 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.3689 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.3872 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.7511 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.4927 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1581 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8592 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.8423 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1749 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2314 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8827 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7513 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.1 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1192 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.4366 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.7708 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.215 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.3844 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 178.8637 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.942 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.6939 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.3658 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.3867 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.7541 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.4933 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.4708 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.2178 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.6434 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.668 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.3851 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.945 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 178.8666 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.6933 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1206 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.7706 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.4376 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.2125 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.2325 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7468 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8822 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0971 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1594 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8457 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8613 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04165293 RMS(Int)= 0.01233342 Iteration 2 RMS(Cart)= 0.00287159 RMS(Int)= 0.01230919 Iteration 3 RMS(Cart)= 0.00001852 RMS(Int)= 0.01230918 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.01230918 Iteration 1 RMS(Cart)= 0.02252114 RMS(Int)= 0.00624364 Iteration 2 RMS(Cart)= 0.01153880 RMS(Int)= 0.00697855 Iteration 3 RMS(Cart)= 0.00587808 RMS(Int)= 0.00781473 Iteration 4 RMS(Cart)= 0.00298481 RMS(Int)= 0.00832144 Iteration 5 RMS(Cart)= 0.00151306 RMS(Int)= 0.00859510 Iteration 6 RMS(Cart)= 0.00076632 RMS(Int)= 0.00873753 Iteration 7 RMS(Cart)= 0.00038795 RMS(Int)= 0.00881055 Iteration 8 RMS(Cart)= 0.00019635 RMS(Int)= 0.00884774 Iteration 9 RMS(Cart)= 0.00009937 RMS(Int)= 0.00886662 Iteration 10 RMS(Cart)= 0.00005028 RMS(Int)= 0.00887619 Iteration 11 RMS(Cart)= 0.00002544 RMS(Int)= 0.00888104 Iteration 12 RMS(Cart)= 0.00001288 RMS(Int)= 0.00888349 Iteration 13 RMS(Cart)= 0.00000652 RMS(Int)= 0.00888473 Iteration 14 RMS(Cart)= 0.00000330 RMS(Int)= 0.00888536 Iteration 15 RMS(Cart)= 0.00000167 RMS(Int)= 0.00888568 Iteration 16 RMS(Cart)= 0.00000084 RMS(Int)= 0.00888584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148722 -0.192879 0.014944 2 6 0 0.041301 0.069199 1.328653 3 6 0 1.296009 -0.068859 2.053046 4 6 0 2.528738 0.193165 1.560764 5 6 0 3.804414 0.093945 2.271556 6 6 0 4.966929 0.594172 1.653492 7 6 0 6.206392 0.536494 2.287033 8 6 0 6.316559 -0.028030 3.558843 9 6 0 5.174569 -0.537572 4.185620 10 6 0 3.937659 -0.481881 3.551613 11 1 0 3.067311 -0.900422 4.048920 12 1 0 5.251671 -0.987644 5.172267 13 1 0 7.281512 -0.076889 4.055938 14 1 0 7.086590 0.932479 1.786854 15 1 0 4.888037 1.037904 0.663307 16 1 0 2.605380 0.544398 0.531810 17 6 0 -1.402124 -0.093782 -0.734445 18 6 0 -2.577391 0.481879 -0.209819 19 6 0 -3.744936 0.537343 -0.963993 20 6 0 -3.773050 0.027725 -2.266349 21 6 0 -2.616457 -0.536625 -2.806836 22 6 0 -1.448042 -0.594083 -2.050218 23 1 0 -0.550994 -1.037654 -2.476994 24 1 0 -2.623333 -0.932616 -3.819197 25 1 0 -4.686040 0.076395 -2.853466 26 1 0 -4.638030 0.987242 -0.537431 27 1 0 -2.572931 0.900382 0.792593 28 1 0 0.704073 -0.544098 -0.565889 29 1 0 -0.830999 0.282668 1.945162 30 1 0 1.198245 -0.282356 3.116725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353006 0.000000 3 C 2.501298 1.455369 0.000000 4 C 3.115667 2.501317 1.353003 0.000000 5 C 4.560905 3.879523 2.523162 1.463701 0.000000 6 C 5.429012 4.964164 3.751653 2.472686 1.408428 7 C 6.788361 6.256612 4.953085 3.764369 2.442455 8 C 7.374704 6.660486 5.241661 4.288221 2.825395 9 C 6.771320 5.906003 4.450931 3.797929 2.437166 10 C 5.412030 4.519607 3.065062 2.530657 1.409921 11 H 5.207345 4.182912 2.795088 2.770724 2.165897 12 H 7.509586 6.560354 5.120641 4.674573 3.417384 13 H 8.458810 7.738222 6.311726 5.374726 3.911958 14 H 7.533646 7.112756 5.882547 4.622955 3.422097 15 H 5.225336 4.987176 4.007363 2.661824 2.156794 16 H 2.897551 2.726769 2.098736 1.089947 2.160395 17 C 1.463701 2.523175 3.879517 4.560921 6.014925 18 C 2.530662 3.065085 4.519635 5.412104 6.858217 19 C 3.797933 4.450952 5.906025 6.771398 8.225452 20 C 4.288207 5.241663 6.660471 7.374734 8.832606 21 C 3.764348 4.953077 6.256568 6.788340 8.210680 22 C 2.472668 3.751646 4.964116 5.428971 6.836622 23 H 2.661808 4.007354 4.987108 5.225242 6.542081 24 H 4.622937 5.882539 7.112704 7.533605 8.914429 25 H 5.374712 6.311728 7.738208 8.458846 9.917357 26 H 4.674579 5.120665 6.560392 7.509697 8.942217 27 H 2.770695 2.795073 4.182926 5.207425 6.596075 28 H 1.089945 2.098735 2.726731 2.897518 4.250918 29 H 2.101759 1.089293 2.158558 3.382840 4.650721 30 H 3.382805 2.158544 1.089289 2.101748 2.765508 6 7 8 9 10 6 C 0.000000 7 C 1.393187 0.000000 8 C 2.416403 1.395824 0.000000 9 C 2.781301 2.413070 1.398794 0.000000 10 C 2.412499 2.789874 2.421817 1.391047 0.000000 11 H 3.403004 3.875926 3.399832 2.142635 1.086276 12 H 3.868462 3.399862 2.158236 1.087190 2.146845 13 H 3.402847 2.158969 1.086565 2.160615 3.405835 14 H 2.150628 1.087075 2.157653 3.401610 3.876926 15 H 1.087928 2.150804 3.400150 3.869227 3.399306 16 H 2.614873 4.006015 4.823220 4.595837 3.456505 17 C 6.836692 8.210730 8.832594 8.225380 6.858149 18 C 7.771827 9.131927 9.672909 8.969506 7.584397 19 C 9.096759 10.468910 11.045785 10.355265 8.969492 20 C 9.595481 10.980956 11.650588 11.045694 9.672819 21 C 8.870229 10.244108 10.980861 10.468740 9.131775 22 C 7.502084 8.870192 9.595364 9.096584 7.771671 23 H 7.083166 8.416422 9.198584 8.799010 7.536644 24 H 9.481217 10.835514 11.626497 11.182148 9.878189 25 H 10.665859 12.053276 12.735218 12.130840 10.756621 26 H 9.859507 11.215268 11.739389 10.996334 9.613587 27 H 7.595025 8.913040 9.356128 8.579283 7.204904 28 H 4.938952 6.291451 6.984249 6.523972 5.235816 29 H 5.813611 7.050260 7.334036 6.462143 5.089727 30 H 4.136705 5.142027 5.143665 4.125388 2.780887 11 12 13 14 15 11 H 0.000000 12 H 2.457834 0.000000 13 H 4.293920 2.489161 0.000000 14 H 4.962970 4.302885 2.491096 0.000000 15 H 4.305174 4.956390 4.299003 2.471256 0.000000 16 H 3.830267 5.557324 5.888267 4.669795 2.339095 17 C 6.595991 8.942104 9.917338 8.914506 6.542213 18 C 7.204878 9.613561 10.756712 9.878373 7.536851 19 C 8.579228 10.996281 12.130933 11.182362 8.799255 20 C 9.355994 11.739233 12.735211 11.626643 9.198792 21 C 8.912853 11.215032 12.053166 10.835561 8.416559 22 C 7.594849 9.859276 10.665727 9.481215 7.083254 23 H 7.463143 9.601282 10.244531 8.966299 6.614567 24 H 9.710393 11.952621 12.682901 11.366133 8.966408 25 H 10.426483 12.818060 13.819756 12.683069 10.244761 26 H 9.163524 11.589090 12.818225 11.952908 9.601577 27 H 6.757136 9.163547 10.426626 9.710609 7.463356 28 H 5.196953 7.335108 8.052470 6.960761 4.638880 29 H 4.585010 7.001912 8.390321 7.945786 5.909391 30 H 2.178165 4.599234 6.158773 6.157677 4.623517 16 17 18 19 20 16 H 0.000000 17 C 4.250972 0.000000 18 C 5.235937 1.409919 0.000000 19 C 6.524108 2.437166 1.391048 0.000000 20 C 6.984341 2.825382 2.421812 1.398797 0.000000 21 C 6.291482 2.442441 2.789870 2.413077 1.395824 22 C 4.938951 1.408427 2.412507 2.781318 2.416407 23 H 4.638803 2.156801 3.399315 3.869244 3.400154 24 H 6.960767 3.422088 3.876921 3.401612 2.157648 25 H 8.052572 3.911944 3.405831 2.160615 1.086565 26 H 7.335283 3.417384 2.146848 1.087190 2.158245 27 H 5.197080 2.165871 1.086275 2.142658 3.399844 28 H 2.450456 2.160385 3.456504 4.595833 4.823192 29 H 3.724884 2.765537 2.780919 4.125417 5.143684 30 H 3.057014 4.650697 5.089732 6.462135 7.333990 21 22 23 24 25 21 C 0.000000 22 C 1.393186 0.000000 23 H 2.150805 1.087928 0.000000 24 H 1.087075 2.150628 2.471261 0.000000 25 H 2.158967 3.402848 4.299004 2.491084 0.000000 26 H 3.399871 3.868480 4.956407 4.302888 2.489169 27 H 3.875922 3.402995 4.305161 4.962966 4.293940 28 H 4.005973 2.614829 2.339041 4.669753 5.888237 29 H 5.142041 4.136725 4.623539 6.157695 6.158792 30 H 7.050189 5.813544 5.909314 7.945710 8.390273 26 27 28 29 30 26 H 0.000000 27 H 2.457873 0.000000 28 H 5.557327 3.830242 0.000000 29 H 4.599259 2.178145 3.057019 0.000000 30 H 7.001916 4.585000 3.724830 2.410319 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382832 0.1513863 0.1452320 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.3195042293 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.001323 -0.001821 -0.002289 Rot= 1.000000 0.000171 0.000000 -0.000294 Ang= 0.04 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) = -618.110456612 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001600602 0.001950804 -0.000295019 2 6 -0.001991141 -0.009465414 0.000029211 3 6 0.000969249 0.009464075 0.001740423 4 6 -0.000544852 -0.001948786 -0.001537723 5 6 0.000604454 -0.000542140 0.000207376 6 6 -0.000302703 -0.000037965 0.000038169 7 6 0.000064173 -0.000008286 0.000222161 8 6 -0.000144946 0.000002435 -0.000087978 9 6 0.000205083 0.000064775 -0.000005464 10 6 -0.000095719 0.000114213 -0.000229123 11 1 0.000060361 0.000003540 -0.000117032 12 1 0.000022824 0.000064311 -0.000124905 13 1 -0.000002183 -0.000004832 -0.000005063 14 1 -0.000092825 -0.000060751 0.000084260 15 1 -0.000017777 -0.000087372 0.000117783 16 1 -0.000389320 -0.000398415 -0.000194694 17 6 -0.000476773 0.000530048 -0.000415774 18 6 0.000248179 -0.000122950 -0.000032538 19 6 -0.000099459 -0.000068405 -0.000178641 20 6 0.000147371 0.000001425 0.000080872 21 6 -0.000225956 0.000014188 0.000054270 22 6 0.000120244 0.000043483 0.000279845 23 1 -0.000091145 0.000087328 0.000075253 24 1 -0.000027101 0.000058883 0.000123318 25 1 0.000005660 0.000004339 -0.000000822 26 1 0.000097173 -0.000063201 -0.000083474 27 1 0.000067381 0.000000789 -0.000111386 28 1 0.000362996 0.000400166 0.000237899 29 1 0.000395387 0.002124415 0.000312814 30 1 -0.000469236 -0.002120699 -0.000184019 ------------------------------------------------------------------- Cartesian Forces: Max 0.009465414 RMS 0.001536106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003472171 RMS 0.000555664 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 4 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.00243 0.01280 0.01375 0.01509 Eigenvalues --- 0.01744 0.01758 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01789 0.01816 Eigenvalues --- 0.01845 0.02005 0.02262 0.02587 0.02598 Eigenvalues --- 0.03292 0.13975 0.14612 0.15786 0.15931 Eigenvalues --- 0.15983 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16029 0.16053 Eigenvalues --- 0.18835 0.20787 0.21933 0.22000 0.22000 Eigenvalues --- 0.22004 0.22025 0.22421 0.22898 0.23464 Eigenvalues --- 0.24953 0.25909 0.28533 0.30340 0.32010 Eigenvalues --- 0.34809 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34833 Eigenvalues --- 0.34840 0.34869 0.34949 0.35234 0.38226 Eigenvalues --- 0.38341 0.38564 0.39387 0.41443 0.41787 Eigenvalues --- 0.41789 0.41790 0.41790 0.42054 0.43000 Eigenvalues --- 0.48959 0.63230 0.647581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.13165116D-04 EMin= 1.99906128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05881326 RMS(Int)= 0.00077050 Iteration 2 RMS(Cart)= 0.00229834 RMS(Int)= 0.00011897 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00011897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011897 Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000905 Iteration 4 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000964 Iteration 5 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000996 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55681 -0.00053 0.00000 -0.00171 -0.00171 2.55510 R2 2.76599 0.00034 0.00000 0.00220 0.00220 2.76819 R3 2.05970 0.00003 0.00000 -0.00039 -0.00039 2.05930 R4 2.75025 -0.00058 0.00000 0.00127 0.00127 2.75152 R5 2.05847 0.00028 0.00000 0.00099 0.00099 2.05945 R6 2.55681 -0.00053 0.00000 -0.00172 -0.00172 2.55509 R7 2.05846 0.00028 0.00000 0.00100 0.00100 2.05946 R8 2.76599 0.00034 0.00000 0.00218 0.00218 2.76818 R9 2.05970 0.00003 0.00000 -0.00039 -0.00039 2.05931 R10 2.66154 -0.00037 0.00000 -0.00118 -0.00118 2.66037 R11 2.66436 -0.00034 0.00000 -0.00131 -0.00131 2.66305 R12 2.63274 0.00004 0.00000 0.00024 0.00024 2.63298 R13 2.05589 -0.00014 0.00000 -0.00042 -0.00042 2.05546 R14 2.63772 -0.00027 0.00000 -0.00051 -0.00051 2.63721 R15 2.05427 -0.00014 0.00000 -0.00038 -0.00038 2.05389 R16 2.64334 -0.00027 0.00000 -0.00074 -0.00074 2.64260 R17 2.05331 -0.00000 0.00000 0.00001 0.00001 2.05332 R18 2.62870 0.00005 0.00000 0.00039 0.00039 2.62909 R19 2.05449 -0.00014 0.00000 -0.00039 -0.00039 2.05410 R20 2.05276 -0.00010 0.00000 -0.00026 -0.00026 2.05251 R21 2.66436 -0.00034 0.00000 -0.00130 -0.00130 2.66306 R22 2.66154 -0.00037 0.00000 -0.00118 -0.00118 2.66036 R23 2.62870 0.00005 0.00000 0.00038 0.00038 2.62908 R24 2.05276 -0.00010 0.00000 -0.00027 -0.00027 2.05249 R25 2.64334 -0.00027 0.00000 -0.00073 -0.00073 2.64261 R26 2.05449 -0.00014 0.00000 -0.00039 -0.00039 2.05410 R27 2.63772 -0.00027 0.00000 -0.00053 -0.00053 2.63720 R28 2.05331 -0.00000 0.00000 0.00001 0.00001 2.05332 R29 2.63274 0.00004 0.00000 0.00025 0.00025 2.63299 R30 2.05427 -0.00014 0.00000 -0.00038 -0.00038 2.05389 R31 2.05589 -0.00014 0.00000 -0.00042 -0.00042 2.05546 A1 2.21964 0.00010 0.00000 0.00045 0.00045 2.22009 A2 2.06003 -0.00049 0.00000 -0.00472 -0.00472 2.05532 A3 2.00312 0.00040 0.00000 0.00433 0.00433 2.00746 A4 2.19690 -0.00161 0.00000 -0.01074 -0.01132 2.18557 A5 2.06579 0.00162 0.00000 0.01298 0.01241 2.07820 A6 2.01227 0.00029 0.00000 0.00536 0.00477 2.01704 A7 2.19693 -0.00161 0.00000 -0.01074 -0.01131 2.18562 A8 2.01225 0.00029 0.00000 0.00535 0.00477 2.01702 A9 2.06578 0.00162 0.00000 0.01296 0.01239 2.07817 A10 2.21962 0.00009 0.00000 0.00041 0.00041 2.22003 A11 2.06004 -0.00048 0.00000 -0.00471 -0.00471 2.05533 A12 2.00314 0.00040 0.00000 0.00436 0.00436 2.00750 A13 2.07395 0.00002 0.00000 0.00066 0.00066 2.07461 A14 2.15428 -0.00001 0.00000 -0.00120 -0.00120 2.15308 A15 2.05495 -0.00000 0.00000 0.00055 0.00054 2.05550 A16 2.11772 0.00001 0.00000 -0.00033 -0.00033 2.11740 A17 2.07649 -0.00004 0.00000 0.00003 0.00003 2.07652 A18 2.08896 0.00003 0.00000 0.00029 0.00029 2.08925 A19 2.09590 0.00003 0.00000 0.00003 0.00003 2.09593 A20 2.08983 0.00001 0.00000 0.00023 0.00023 2.09005 A21 2.09746 -0.00005 0.00000 -0.00025 -0.00025 2.09720 A22 2.08422 -0.00006 0.00000 0.00002 0.00002 2.08424 A23 2.10032 0.00003 0.00000 -0.00003 -0.00003 2.10029 A24 2.09863 0.00003 0.00000 0.00001 0.00001 2.09863 A25 2.10266 0.00000 0.00000 -0.00018 -0.00018 2.10248 A26 2.09387 -0.00004 0.00000 -0.00015 -0.00015 2.09372 A27 2.08663 0.00003 0.00000 0.00033 0.00033 2.08696 A28 2.11085 0.00002 0.00000 -0.00010 -0.00010 2.11074 A29 2.09126 -0.00007 0.00000 -0.00063 -0.00063 2.09063 A30 2.08100 0.00005 0.00000 0.00072 0.00072 2.08173 A31 2.15429 -0.00001 0.00000 -0.00116 -0.00116 2.15313 A32 2.07393 0.00002 0.00000 0.00064 0.00064 2.07456 A33 2.05497 -0.00001 0.00000 0.00052 0.00052 2.05549 A34 2.11085 0.00003 0.00000 -0.00008 -0.00008 2.11077 A35 2.09122 -0.00007 0.00000 -0.00061 -0.00061 2.09061 A36 2.08104 0.00004 0.00000 0.00068 0.00068 2.08172 A37 2.10264 0.00000 0.00000 -0.00018 -0.00018 2.10246 A38 2.08663 0.00003 0.00000 0.00034 0.00034 2.08697 A39 2.09388 -0.00004 0.00000 -0.00016 -0.00016 2.09373 A40 2.08423 -0.00006 0.00000 0.00001 0.00001 2.08423 A41 2.09862 0.00003 0.00000 0.00002 0.00002 2.09864 A42 2.10032 0.00003 0.00000 -0.00003 -0.00003 2.10029 A43 2.09591 0.00003 0.00000 0.00005 0.00005 2.09596 A44 2.09745 -0.00005 0.00000 -0.00028 -0.00028 2.09717 A45 2.08983 0.00001 0.00000 0.00023 0.00023 2.09006 A46 2.11771 0.00001 0.00000 -0.00033 -0.00033 2.11738 A47 2.07650 -0.00004 0.00000 0.00003 0.00003 2.07653 A48 2.08897 0.00003 0.00000 0.00030 0.00030 2.08926 D1 3.11499 0.00156 0.00000 0.04162 0.04173 -3.12647 D2 0.11789 -0.00110 0.00000 -0.02526 -0.02537 0.09252 D3 0.00506 0.00119 0.00000 0.03877 0.03888 0.04394 D4 -2.99203 -0.00147 0.00000 -0.02811 -0.02822 -3.02025 D5 0.16222 -0.00014 0.00000 0.01218 0.01218 0.17440 D6 -2.98140 -0.00009 0.00000 0.01264 0.01264 -2.96876 D7 -3.01015 0.00021 0.00000 0.01481 0.01481 -2.99534 D8 0.12941 0.00026 0.00000 0.01528 0.01528 0.14468 D9 0.62832 -0.00347 0.00000 0.00000 0.00000 0.62832 D10 -2.65381 -0.00078 0.00000 0.06551 0.06545 -2.58837 D11 -2.65388 -0.00078 0.00000 0.06569 0.06563 -2.58826 D12 0.34717 0.00191 0.00000 0.13120 0.13107 0.47824 D13 3.11508 0.00157 0.00000 0.04146 0.04157 -3.12654 D14 0.00512 0.00119 0.00000 0.03896 0.03907 0.04419 D15 0.11791 -0.00109 0.00000 -0.02523 -0.02534 0.09257 D16 -2.99205 -0.00147 0.00000 -0.02774 -0.02784 -3.01990 D17 -2.98142 -0.00009 0.00000 0.01459 0.01458 -2.96684 D18 0.16231 -0.00013 0.00000 0.01353 0.01353 0.17584 D19 0.12942 0.00026 0.00000 0.01688 0.01689 0.14631 D20 -3.01003 0.00022 0.00000 0.01583 0.01583 -2.99420 D21 3.13251 -0.00006 0.00000 -0.00202 -0.00202 3.13049 D22 -0.00369 -0.00005 0.00000 -0.00129 -0.00130 -0.00499 D23 -0.01110 -0.00002 0.00000 -0.00102 -0.00102 -0.01212 D24 3.13589 -0.00000 0.00000 -0.00030 -0.00030 3.13559 D25 -3.13064 0.00005 0.00000 0.00227 0.00227 -3.12837 D26 0.02427 0.00006 0.00000 0.00289 0.00289 0.02716 D27 0.01307 0.00001 0.00000 0.00122 0.00122 0.01429 D28 -3.11521 0.00002 0.00000 0.00184 0.00184 -3.11337 D29 0.00267 0.00002 0.00000 0.00033 0.00033 0.00300 D30 -3.13921 0.00001 0.00000 0.00044 0.00044 -3.13877 D31 3.13883 0.00000 0.00000 -0.00040 -0.00040 3.13843 D32 -0.00305 -0.00001 0.00000 -0.00028 -0.00029 -0.00333 D33 0.00411 -0.00001 0.00000 0.00018 0.00018 0.00429 D34 3.13952 -0.00001 0.00000 -0.00012 -0.00012 3.13939 D35 -3.13720 0.00000 0.00000 0.00007 0.00007 -3.13713 D36 -0.00179 0.00000 0.00000 -0.00024 -0.00024 -0.00202 D37 -0.00212 -0.00000 0.00000 0.00002 0.00002 -0.00210 D38 3.13161 -0.00000 0.00000 -0.00052 -0.00052 3.13109 D39 -3.13753 0.00000 0.00000 0.00033 0.00033 -3.13721 D40 -0.00380 0.00000 0.00000 -0.00021 -0.00021 -0.00401 D41 -0.00668 0.00000 0.00000 -0.00074 -0.00074 -0.00743 D42 3.12167 -0.00001 0.00000 -0.00136 -0.00136 3.12030 D43 -3.14045 0.00000 0.00000 -0.00020 -0.00020 -3.14065 D44 -0.01209 -0.00001 0.00000 -0.00083 -0.00083 -0.01292 D45 -3.13053 0.00005 0.00000 0.00174 0.00174 -3.12879 D46 0.02428 0.00006 0.00000 0.00243 0.00243 0.02671 D47 0.01307 0.00001 0.00000 0.00128 0.00128 0.01436 D48 -3.11530 0.00002 0.00000 0.00197 0.00197 -3.11333 D49 3.13241 -0.00006 0.00000 -0.00154 -0.00154 3.13087 D50 -0.00383 -0.00004 0.00000 -0.00101 -0.00101 -0.00484 D51 -0.01110 -0.00002 0.00000 -0.00111 -0.00111 -0.01220 D52 3.13585 -0.00000 0.00000 -0.00057 -0.00057 3.13528 D53 -0.00668 0.00000 0.00000 -0.00076 -0.00076 -0.00744 D54 -3.14050 0.00001 0.00000 -0.00022 -0.00022 -3.14072 D55 3.12176 -0.00001 0.00000 -0.00145 -0.00145 3.12031 D56 -0.01206 -0.00001 0.00000 -0.00091 -0.00091 -0.01297 D57 -0.00213 -0.00000 0.00000 0.00002 0.00002 -0.00211 D58 -3.13754 0.00000 0.00000 0.00033 0.00033 -3.13721 D59 3.13166 -0.00000 0.00000 -0.00052 -0.00052 3.13114 D60 -0.00375 -0.00000 0.00000 -0.00020 -0.00020 -0.00396 D61 0.00412 -0.00001 0.00000 0.00016 0.00016 0.00428 D62 -3.13714 0.00000 0.00000 0.00012 0.00012 -3.13703 D63 3.13953 -0.00001 0.00000 -0.00016 -0.00016 3.13937 D64 -0.00174 0.00000 0.00000 -0.00020 -0.00020 -0.00194 D65 0.00266 0.00002 0.00000 0.00040 0.00040 0.00306 D66 3.13886 0.00001 0.00000 -0.00014 -0.00014 3.13872 D67 -3.13926 0.00001 0.00000 0.00044 0.00044 -3.13882 D68 -0.00305 -0.00001 0.00000 -0.00010 -0.00010 -0.00315 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.164427 0.001800 NO RMS Displacement 0.060002 0.001200 NO Predicted change in Energy=-3.189966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157386 -0.223211 0.061760 2 6 0 0.013929 0.057085 1.373350 3 6 0 1.271106 -0.056221 2.099110 4 6 0 2.492741 0.222664 1.591180 5 6 0 3.783321 0.107605 2.274531 6 6 0 4.929426 0.643482 1.657121 7 6 0 6.180111 0.574215 2.267298 8 6 0 6.317515 -0.038302 3.513696 9 6 0 5.191870 -0.584128 4.138623 10 6 0 3.943795 -0.516926 3.527578 11 1 0 3.086073 -0.964761 4.020990 12 1 0 5.290502 -1.071902 5.105001 13 1 0 7.291272 -0.096397 3.992298 14 1 0 7.047655 0.998727 1.768849 15 1 0 4.828941 1.124915 0.686953 16 1 0 2.543883 0.599839 0.570075 17 6 0 -1.394461 -0.108196 -0.714285 18 6 0 -2.559961 0.516243 -0.226819 19 6 0 -3.712978 0.583830 -1.002419 20 6 0 -3.734296 0.038495 -2.289938 21 6 0 -2.586085 -0.573886 -2.794064 22 6 0 -1.432500 -0.643520 -2.015778 23 1 0 -0.541911 -1.124613 -2.413903 24 1 0 -2.587950 -0.997928 -3.794803 25 1 0 -4.635489 0.096875 -2.894157 26 1 0 -4.599285 1.071464 -0.604666 27 1 0 -2.558630 0.963689 0.762862 28 1 0 0.701082 -0.601371 -0.492816 29 1 0 -0.853876 0.326511 1.975032 30 1 0 1.183927 -0.324275 3.151844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352103 0.000000 3 C 2.493846 1.456043 0.000000 4 C 3.092103 2.493868 1.352095 0.000000 5 C 4.531552 3.875951 2.523655 1.464856 0.000000 6 C 5.401110 4.958477 3.750766 2.473635 1.407806 7 C 6.757525 6.252069 4.952178 3.765292 2.441799 8 C 7.339918 6.657731 5.240956 4.288714 2.824705 9 C 6.735400 5.904995 4.450920 3.798115 2.436667 10 C 5.377531 4.518189 3.065295 2.530255 1.409226 11 H 5.171598 4.182373 2.795206 2.768754 2.164773 12 H 7.472217 6.560644 5.120794 4.674431 3.416780 13 H 8.423046 7.735772 6.310956 5.375227 3.911273 14 H 7.504659 7.107490 5.881370 4.623969 3.421358 15 H 5.203054 4.979533 4.005928 2.662614 2.156072 16 H 2.869259 2.709335 2.094833 1.089740 2.164180 17 C 1.464866 2.523708 3.875970 4.531554 5.982392 18 C 2.530304 3.065335 4.518267 5.377835 6.830883 19 C 3.798161 4.451019 5.905103 6.735588 8.195101 20 C 4.288737 5.241108 6.657835 7.339822 8.795096 21 C 3.765274 4.952326 6.252124 6.757169 8.168502 22 C 2.473608 3.750892 4.958498 5.400734 6.795272 23 H 2.662573 4.006077 4.979536 5.202400 6.496723 24 H 4.623950 5.881550 7.107555 7.504137 8.868602 25 H 5.375250 6.311124 7.735891 8.422929 9.878856 26 H 4.674482 5.120865 6.560760 7.472552 8.915541 27 H 2.768799 2.795118 4.182422 5.172193 6.575588 28 H 1.089737 2.094831 2.709279 2.869166 4.202505 29 H 2.109005 1.089815 2.162736 3.370159 4.652011 30 H 3.370156 2.162723 1.089818 2.108983 2.777237 6 7 8 9 10 6 C 0.000000 7 C 1.393315 0.000000 8 C 2.416297 1.395552 0.000000 9 C 2.780963 2.412517 1.398405 0.000000 10 C 2.411768 2.789266 2.421533 1.391252 0.000000 11 H 3.401804 3.875171 3.399689 2.143151 1.086139 12 H 3.867918 3.399068 2.157622 1.086985 2.147063 13 H 3.402762 2.158709 1.086571 2.160273 3.405644 14 H 2.150716 1.086874 2.157087 3.400764 3.876117 15 H 1.087704 2.150911 3.399912 3.868665 3.398275 16 H 2.621906 4.012902 4.828295 4.598712 3.457419 17 C 6.795597 8.168823 8.795186 8.194937 6.830625 18 C 7.723752 9.089161 9.649278 8.964306 7.580355 19 C 9.042558 10.419422 11.017855 10.348466 8.964302 20 C 9.539673 10.924782 11.607195 11.017736 9.649097 21 C 8.819180 10.187331 10.924687 10.419157 9.088770 22 C 7.457926 8.819266 9.539607 9.042259 7.723300 23 H 7.045206 8.365718 9.130621 8.723759 7.469407 24 H 9.430198 10.774952 11.560378 11.119176 9.824069 25 H 10.606626 11.993568 12.690435 12.103749 10.734037 26 H 9.802815 11.166504 11.720453 11.004839 9.621987 27 H 7.548060 8.875844 9.346498 8.594286 7.219239 28 H 4.904159 6.246598 6.921958 6.451178 5.165838 29 H 5.800700 7.044412 7.343665 6.485478 5.112673 30 H 4.147230 5.152821 5.154265 4.135803 2.791982 11 12 13 14 15 11 H 0.000000 12 H 2.458874 0.000000 13 H 4.294016 2.488533 0.000000 14 H 4.962011 4.301744 2.490456 0.000000 15 H 4.303503 4.955621 4.298834 2.471662 0.000000 16 H 3.827632 5.559154 5.893561 4.677621 2.347522 17 C 6.575084 8.915242 9.878969 8.869079 6.497290 18 C 7.219070 9.621864 10.734201 9.824550 7.470030 19 C 8.594177 11.004757 12.103860 11.119501 8.724170 20 C 9.346218 11.720285 12.690462 11.560549 9.130785 21 C 8.875310 11.166193 11.993535 10.775075 8.365765 22 C 7.547401 9.802435 10.606625 9.430451 7.045407 23 H 7.388889 9.515973 10.171303 8.922192 6.597101 24 H 9.658274 11.886210 12.611531 11.304236 8.922044 25 H 10.419638 12.801478 13.773461 12.611615 10.171365 26 H 9.198241 11.619044 12.801614 11.886551 9.516438 27 H 6.796837 9.198188 10.419866 9.658879 7.389720 28 H 5.118074 7.253945 7.987605 6.924914 4.627217 29 H 4.623476 7.036024 8.401883 7.932753 5.881412 30 H 2.187190 4.608440 6.169113 6.168170 4.632707 16 17 18 19 20 16 H 0.000000 17 C 4.202552 0.000000 18 C 5.166357 1.409233 0.000000 19 C 6.451457 2.436686 1.391248 0.000000 20 C 6.921727 2.824717 2.421521 1.398409 0.000000 21 C 6.245929 2.441785 2.789231 2.412506 1.395544 22 C 4.903487 1.407800 2.411761 2.780983 2.416315 23 H 4.626012 2.156073 3.398275 3.868686 3.399928 24 H 6.923924 3.421349 3.876082 3.400743 2.157059 25 H 7.987318 3.911286 3.405639 2.160283 1.086571 26 H 7.254467 3.416798 2.147063 1.086984 2.157631 27 H 5.119100 2.164761 1.086130 2.143135 3.399671 28 H 2.443063 2.164156 3.457488 4.598731 4.828215 29 H 3.686919 2.777342 2.791930 4.135927 5.154585 30 H 3.060882 4.652067 5.112586 6.485540 7.343944 21 22 23 24 25 21 C 0.000000 22 C 1.393319 0.000000 23 H 2.150923 1.087705 0.000000 24 H 1.086874 2.150721 2.471681 0.000000 25 H 2.158702 3.402774 4.298843 2.490416 0.000000 26 H 3.399061 3.867937 4.955641 4.301724 2.488555 27 H 3.875127 3.401783 4.303487 4.961967 4.294007 28 H 4.012726 2.621710 2.347210 4.677404 5.893469 29 H 5.153206 4.147568 4.633124 6.168642 6.169468 30 H 7.044794 5.801028 5.881888 7.933270 8.402208 26 27 28 29 30 26 H 0.000000 27 H 2.458866 0.000000 28 H 5.559207 3.827775 0.000000 29 H 4.608458 2.186673 3.060903 0.000000 30 H 7.035979 4.623075 3.686932 2.441526 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2960297 0.1523992 0.1465305 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2208796627 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001360 -0.001150 0.002339 Rot= 1.000000 0.000087 -0.000004 -0.000180 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.110771939 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398558 0.001888057 -0.000209097 2 6 -0.000954749 -0.003943797 -0.000026717 3 6 0.000492271 0.003938597 0.000819110 4 6 -0.000017575 -0.001880945 -0.000467721 5 6 -0.000005642 0.000069740 -0.000046161 6 6 -0.000007362 0.000037115 0.000022454 7 6 -0.000014558 0.000006540 -0.000001381 8 6 0.000021057 0.000021170 -0.000012254 9 6 -0.000035150 -0.000036342 0.000004789 10 6 0.000010193 0.000005800 0.000039325 11 1 -0.000014156 -0.000002585 -0.000008810 12 1 -0.000005466 -0.000009382 0.000001039 13 1 0.000002122 0.000002531 -0.000000156 14 1 0.000005006 -0.000008861 -0.000014000 15 1 -0.000000515 -0.000002260 -0.000013085 16 1 -0.000027173 -0.000151688 -0.000093473 17 6 0.000063721 -0.000039694 -0.000030909 18 6 -0.000035567 -0.000021108 0.000012641 19 6 0.000012563 0.000028316 0.000035070 20 6 -0.000002266 -0.000018597 -0.000017012 21 6 0.000010549 -0.000001602 0.000000615 22 6 -0.000019207 -0.000038937 0.000017627 23 1 0.000009374 -0.000006505 -0.000002128 24 1 0.000010840 0.000006538 -0.000011118 25 1 -0.000001091 -0.000003650 -0.000001389 26 1 0.000002867 0.000012173 0.000004010 27 1 0.000005624 0.000004148 0.000014331 28 1 0.000093034 0.000148654 -0.000024308 29 1 0.000026991 0.000151146 0.000019046 30 1 -0.000024296 -0.000154572 -0.000010340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943797 RMS 0.000671302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091165 RMS 0.000252664 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 4 out of 31 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= -3.15D-04 DEPred=-3.19D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.5579D+00 5.8177D-01 Trust test= 9.88D-01 RLast= 1.94D-01 DXMaxT set to 9.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00243 0.01280 0.01400 0.01526 Eigenvalues --- 0.01744 0.01758 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01788 0.01809 Eigenvalues --- 0.01828 0.02006 0.02263 0.02532 0.02657 Eigenvalues --- 0.03292 0.13996 0.14564 0.15758 0.15980 Eigenvalues --- 0.15981 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16030 0.16050 Eigenvalues --- 0.18564 0.20775 0.21929 0.21999 0.22000 Eigenvalues --- 0.22004 0.22008 0.22415 0.22884 0.23464 Eigenvalues --- 0.24952 0.25902 0.28533 0.30387 0.32066 Eigenvalues --- 0.34809 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34833 Eigenvalues --- 0.34841 0.34868 0.34952 0.35232 0.38225 Eigenvalues --- 0.38340 0.38563 0.39386 0.41455 0.41787 Eigenvalues --- 0.41789 0.41790 0.41790 0.42052 0.43006 Eigenvalues --- 0.48972 0.63167 0.647581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.98806583D-06 EMin= 2.00130113D-03 Quartic linear search produced a step of 0.02389. Iteration 1 RMS(Cart)= 0.00206369 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55510 -0.00027 -0.00004 -0.00057 -0.00061 2.55449 R2 2.76819 -0.00007 0.00005 -0.00011 -0.00005 2.76814 R3 2.05930 0.00003 -0.00001 0.00009 0.00008 2.05938 R4 2.75152 0.00029 0.00003 0.00135 0.00138 2.75290 R5 2.05945 0.00003 0.00002 0.00001 0.00004 2.05949 R6 2.55509 -0.00026 -0.00004 -0.00056 -0.00060 2.55449 R7 2.05946 0.00003 0.00002 0.00002 0.00005 2.05950 R8 2.76818 -0.00006 0.00005 -0.00006 -0.00001 2.76817 R9 2.05931 0.00003 -0.00001 0.00009 0.00008 2.05939 R10 2.66037 -0.00001 -0.00003 -0.00004 -0.00007 2.66030 R11 2.66305 0.00001 -0.00003 -0.00002 -0.00005 2.66300 R12 2.63298 -0.00001 0.00001 -0.00002 -0.00001 2.63297 R13 2.05546 0.00001 -0.00001 0.00003 0.00002 2.05548 R14 2.63721 0.00002 -0.00001 0.00005 0.00003 2.63725 R15 2.05389 0.00001 -0.00001 0.00002 0.00001 2.05390 R16 2.64260 0.00005 -0.00002 0.00008 0.00006 2.64266 R17 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 R18 2.62909 -0.00002 0.00001 -0.00001 -0.00000 2.62908 R19 2.05410 0.00000 -0.00001 0.00001 0.00000 2.05411 R20 2.05251 0.00001 -0.00001 0.00003 0.00002 2.05253 R21 2.66306 0.00001 -0.00003 -0.00002 -0.00005 2.66301 R22 2.66036 -0.00001 -0.00003 -0.00004 -0.00007 2.66029 R23 2.62908 -0.00002 0.00001 -0.00001 -0.00001 2.62907 R24 2.05249 0.00001 -0.00001 0.00005 0.00004 2.05253 R25 2.64261 0.00004 -0.00002 0.00008 0.00006 2.64267 R26 2.05410 0.00000 -0.00001 0.00001 0.00000 2.05411 R27 2.63720 0.00002 -0.00001 0.00005 0.00004 2.63724 R28 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 R29 2.63299 -0.00001 0.00001 -0.00002 -0.00001 2.63298 R30 2.05389 0.00001 -0.00001 0.00002 0.00001 2.05391 R31 2.05546 0.00001 -0.00001 0.00003 0.00002 2.05549 A1 2.22009 0.00007 0.00001 0.00035 0.00036 2.22045 A2 2.05532 -0.00008 -0.00011 -0.00025 -0.00036 2.05496 A3 2.00746 0.00000 0.00010 -0.00008 0.00002 2.00748 A4 2.18557 -0.00019 -0.00027 -0.00066 -0.00095 2.18463 A5 2.07820 0.00021 0.00030 0.00067 0.00096 2.07916 A6 2.01704 0.00004 0.00011 -0.00002 0.00008 2.01712 A7 2.18562 -0.00019 -0.00027 -0.00066 -0.00094 2.18468 A8 2.01702 0.00004 0.00011 0.00002 0.00012 2.01713 A9 2.07817 0.00021 0.00030 0.00064 0.00092 2.07910 A10 2.22003 0.00005 0.00001 0.00027 0.00028 2.22031 A11 2.05533 -0.00007 -0.00011 -0.00022 -0.00033 2.05500 A12 2.00750 0.00002 0.00010 -0.00003 0.00008 2.00758 A13 2.07461 0.00001 0.00002 0.00002 0.00004 2.07464 A14 2.15308 -0.00004 -0.00003 -0.00017 -0.00019 2.15289 A15 2.05550 0.00003 0.00001 0.00015 0.00016 2.05566 A16 2.11740 -0.00001 -0.00001 -0.00009 -0.00010 2.11730 A17 2.07652 0.00001 0.00000 0.00007 0.00007 2.07659 A18 2.08925 0.00001 0.00001 0.00002 0.00003 2.08928 A19 2.09593 0.00000 0.00000 -0.00000 -0.00000 2.09592 A20 2.09005 -0.00001 0.00001 -0.00000 0.00000 2.09006 A21 2.09720 0.00001 -0.00001 0.00001 0.00000 2.09721 A22 2.08424 0.00001 0.00000 0.00007 0.00007 2.08431 A23 2.10029 -0.00000 -0.00000 -0.00006 -0.00006 2.10023 A24 2.09863 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A25 2.10248 -0.00001 -0.00000 -0.00008 -0.00008 2.10239 A26 2.09372 0.00002 -0.00000 0.00009 0.00008 2.09380 A27 2.08696 -0.00000 0.00001 -0.00001 0.00000 2.08696 A28 2.11074 -0.00000 -0.00000 -0.00003 -0.00003 2.11071 A29 2.09063 -0.00001 -0.00001 -0.00007 -0.00009 2.09054 A30 2.08173 0.00002 0.00002 0.00010 0.00012 2.08184 A31 2.15313 -0.00003 -0.00003 -0.00015 -0.00018 2.15296 A32 2.07456 0.00000 0.00002 -0.00001 0.00001 2.07457 A33 2.05549 0.00003 0.00001 0.00015 0.00017 2.05565 A34 2.11077 -0.00001 -0.00000 -0.00005 -0.00005 2.11072 A35 2.09061 -0.00000 -0.00001 -0.00002 -0.00004 2.09058 A36 2.08172 0.00001 0.00002 0.00006 0.00008 2.08180 A37 2.10246 -0.00001 -0.00000 -0.00007 -0.00007 2.10239 A38 2.08697 -0.00000 0.00001 -0.00001 -0.00000 2.08697 A39 2.09373 0.00001 -0.00000 0.00008 0.00007 2.09380 A40 2.08423 0.00001 0.00000 0.00008 0.00008 2.08431 A41 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A42 2.10029 -0.00001 -0.00000 -0.00007 -0.00007 2.10022 A43 2.09596 -0.00000 0.00000 -0.00003 -0.00003 2.09593 A44 2.09717 0.00001 -0.00001 0.00003 0.00002 2.09719 A45 2.09006 -0.00001 0.00001 -0.00000 0.00000 2.09006 A46 2.11738 -0.00001 -0.00001 -0.00008 -0.00009 2.11729 A47 2.07653 0.00000 0.00000 0.00006 0.00006 2.07659 A48 2.08926 0.00001 0.00001 0.00002 0.00003 2.08929 D1 -3.12647 0.00045 0.00100 -0.00341 -0.00241 -3.12888 D2 0.09252 -0.00062 -0.00061 -0.00326 -0.00387 0.08865 D3 0.04394 0.00041 0.00093 -0.00446 -0.00353 0.04042 D4 -3.02025 -0.00066 -0.00067 -0.00431 -0.00499 -3.02524 D5 0.17440 -0.00001 0.00029 0.00143 0.00172 0.17612 D6 -2.96876 0.00000 0.00030 0.00182 0.00212 -2.96664 D7 -2.99534 0.00003 0.00035 0.00246 0.00281 -2.99253 D8 0.14468 0.00004 0.00036 0.00284 0.00321 0.14789 D9 0.62832 -0.00209 0.00000 0.00000 -0.00000 0.62832 D10 -2.58837 -0.00105 0.00156 0.00006 0.00162 -2.58675 D11 -2.58826 -0.00105 0.00157 -0.00012 0.00145 -2.58681 D12 0.47824 -0.00000 0.00313 -0.00006 0.00307 0.48131 D13 -3.12654 0.00046 0.00099 -0.00313 -0.00214 -3.12867 D14 0.04419 0.00041 0.00093 -0.00452 -0.00358 0.04061 D15 0.09257 -0.00062 -0.00061 -0.00317 -0.00378 0.08879 D16 -3.01990 -0.00066 -0.00067 -0.00455 -0.00522 -3.02512 D17 -2.96684 -0.00001 0.00035 0.00134 0.00169 -2.96515 D18 0.17584 -0.00000 0.00032 0.00148 0.00180 0.17764 D19 0.14631 0.00003 0.00040 0.00269 0.00309 0.14940 D20 -2.99420 0.00004 0.00038 0.00283 0.00321 -2.99100 D21 3.13049 0.00001 -0.00005 0.00043 0.00038 3.13087 D22 -0.00499 -0.00000 -0.00003 -0.00013 -0.00016 -0.00515 D23 -0.01212 0.00001 -0.00002 0.00029 0.00027 -0.01186 D24 3.13559 -0.00000 -0.00001 -0.00027 -0.00027 3.13532 D25 -3.12837 -0.00001 0.00005 -0.00072 -0.00066 -3.12903 D26 0.02716 -0.00000 0.00007 -0.00039 -0.00033 0.02683 D27 0.01429 -0.00001 0.00003 -0.00058 -0.00055 0.01375 D28 -3.11337 0.00000 0.00004 -0.00025 -0.00021 -3.11358 D29 0.00300 -0.00000 0.00001 0.00004 0.00004 0.00305 D30 -3.13877 -0.00001 0.00001 -0.00052 -0.00051 -3.13928 D31 3.13843 0.00001 -0.00001 0.00060 0.00059 3.13902 D32 -0.00333 0.00000 -0.00001 0.00004 0.00003 -0.00330 D33 0.00429 0.00000 0.00000 -0.00009 -0.00009 0.00420 D34 3.13939 -0.00000 -0.00000 -0.00014 -0.00014 3.13925 D35 -3.13713 0.00001 0.00000 0.00047 0.00047 -3.13665 D36 -0.00202 0.00001 -0.00001 0.00042 0.00042 -0.00161 D37 -0.00210 -0.00001 0.00000 -0.00020 -0.00020 -0.00229 D38 3.13109 -0.00000 -0.00001 0.00002 0.00000 3.13110 D39 -3.13721 -0.00000 0.00001 -0.00015 -0.00014 -3.13735 D40 -0.00401 0.00000 -0.00001 0.00006 0.00006 -0.00396 D41 -0.00743 0.00001 -0.00002 0.00054 0.00052 -0.00690 D42 3.12030 -0.00000 -0.00003 0.00022 0.00018 3.12049 D43 -3.14065 0.00001 -0.00000 0.00033 0.00032 -3.14033 D44 -0.01292 -0.00000 -0.00002 0.00000 -0.00002 -0.01293 D45 -3.12879 -0.00001 0.00004 -0.00046 -0.00042 -3.12921 D46 0.02671 0.00000 0.00006 -0.00008 -0.00002 0.02669 D47 0.01436 -0.00002 0.00003 -0.00084 -0.00081 0.01354 D48 -3.11333 -0.00000 0.00005 -0.00046 -0.00041 -3.11374 D49 3.13087 0.00001 -0.00004 0.00019 0.00015 3.13102 D50 -0.00484 -0.00000 -0.00002 -0.00011 -0.00014 -0.00497 D51 -0.01220 0.00001 -0.00003 0.00055 0.00053 -0.01168 D52 3.13528 0.00001 -0.00001 0.00025 0.00024 3.13551 D53 -0.00744 0.00001 -0.00002 0.00065 0.00063 -0.00681 D54 -3.14072 0.00001 -0.00001 0.00055 0.00055 -3.14018 D55 3.12031 -0.00000 -0.00003 0.00026 0.00023 3.12054 D56 -0.01297 0.00000 -0.00002 0.00017 0.00015 -0.01283 D57 -0.00211 -0.00000 0.00000 -0.00013 -0.00013 -0.00224 D58 -3.13721 -0.00000 0.00001 -0.00016 -0.00015 -3.13736 D59 3.13114 -0.00000 -0.00001 -0.00003 -0.00004 3.13110 D60 -0.00396 -0.00000 -0.00000 -0.00007 -0.00007 -0.00403 D61 0.00428 0.00000 0.00000 -0.00017 -0.00016 0.00412 D62 -3.13703 0.00001 0.00000 0.00022 0.00023 -3.13680 D63 3.13937 -0.00000 -0.00000 -0.00013 -0.00014 3.13924 D64 -0.00194 0.00000 -0.00000 0.00026 0.00025 -0.00168 D65 0.00306 -0.00001 0.00001 -0.00006 -0.00005 0.00301 D66 3.13872 0.00000 -0.00000 0.00025 0.00024 3.13897 D67 -3.13882 -0.00001 0.00001 -0.00045 -0.00043 -3.13925 D68 -0.00315 -0.00000 -0.00000 -0.00014 -0.00015 -0.00330 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009570 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-2.687176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157588 -0.220820 0.063225 2 6 0 0.012761 0.058510 1.374812 3 6 0 1.270422 -0.056899 2.100865 4 6 0 2.491574 0.221172 1.592172 5 6 0 3.782633 0.106977 2.274755 6 6 0 4.927961 0.643852 1.656857 7 6 0 6.179044 0.574949 2.266243 8 6 0 6.317541 -0.038225 3.512218 9 6 0 5.192591 -0.585008 4.137628 10 6 0 3.944066 -0.517858 3.527497 11 1 0 3.086752 -0.966219 4.021164 12 1 0 5.292058 -1.073289 5.103666 13 1 0 7.291671 -0.096123 3.990097 14 1 0 7.046141 0.999793 1.767288 15 1 0 4.826682 1.125305 0.686770 16 1 0 2.542046 0.595759 0.570036 17 6 0 -1.394221 -0.107001 -0.713647 18 6 0 -2.560221 0.517172 -0.227120 19 6 0 -3.712722 0.584131 -1.003537 20 6 0 -3.733092 0.037715 -2.290646 21 6 0 -2.584486 -0.574950 -2.793586 22 6 0 -1.431329 -0.643636 -2.014589 23 1 0 -0.540335 -1.124742 -2.411823 24 1 0 -2.585603 -0.999620 -3.794068 25 1 0 -4.633898 0.095446 -2.895514 26 1 0 -4.599317 1.072020 -0.606734 27 1 0 -2.559532 0.965215 0.762315 28 1 0 0.702157 -0.596307 -0.491273 29 1 0 -0.854533 0.329884 1.976391 30 1 0 1.183117 -0.327203 3.153040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351778 0.000000 3 C 2.493604 1.456772 0.000000 4 C 3.090484 2.493635 1.351778 0.000000 5 C 4.530304 3.876104 2.523548 1.464853 0.000000 6 C 5.399086 4.957960 3.750438 2.473626 1.407768 7 C 6.755697 6.251752 4.951883 3.765231 2.441691 8 C 7.338678 6.657936 5.240771 4.288577 2.824564 9 C 6.734820 5.905752 4.450922 3.797995 2.436620 10 C 5.377079 4.519006 3.065312 2.530096 1.409199 11 H 5.171716 4.183619 2.795257 2.768418 2.164703 12 H 7.472041 6.561730 5.120880 4.674284 3.416742 13 H 8.421837 7.736030 6.310798 5.375096 3.911137 14 H 7.502495 7.106932 5.881054 4.623959 3.421276 15 H 5.200366 4.978482 4.005528 2.662694 2.156091 16 H 2.865603 2.708059 2.094380 1.089782 2.164263 17 C 1.464837 2.523619 3.876121 4.530331 5.981317 18 C 2.530134 3.065419 4.519170 5.377553 6.830771 19 C 3.798013 4.451072 5.905925 6.735185 8.194828 20 C 4.288563 5.240938 6.658038 7.338691 8.793964 21 C 3.765184 4.952020 6.251747 6.755373 8.166597 22 C 2.473560 3.750526 4.957891 5.398683 6.793180 23 H 2.662598 4.005571 4.978301 5.199608 6.493781 24 H 4.623904 5.881195 7.106890 7.501975 8.866205 25 H 5.375082 6.310981 7.736149 8.421845 9.877742 26 H 4.674316 5.121034 6.561965 7.472607 8.915793 27 H 2.768527 2.795346 4.183896 5.172614 6.576253 28 H 1.089779 2.094355 2.707963 2.865488 4.199387 29 H 2.109316 1.089835 2.163453 3.369848 4.652098 30 H 3.369832 2.163470 1.089843 2.109285 2.778017 6 7 8 9 10 6 C 0.000000 7 C 1.393308 0.000000 8 C 2.416305 1.395570 0.000000 9 C 2.781070 2.412606 1.398436 0.000000 10 C 2.411828 2.789285 2.421501 1.391252 0.000000 11 H 3.401812 3.875205 3.399735 2.143232 1.086150 12 H 3.868027 3.399176 2.157703 1.086988 2.147066 13 H 3.402749 2.158692 1.086577 2.160303 3.405630 14 H 2.150715 1.086879 2.157108 3.400846 3.876141 15 H 1.087715 2.150933 3.399944 3.868783 3.398342 16 H 2.622229 4.013142 4.828327 4.598621 3.457222 17 C 6.793604 8.166954 8.793972 8.194477 6.830331 18 C 7.722583 9.088176 9.649134 8.965039 7.581174 19 C 9.041164 10.418184 11.017511 10.349060 8.964990 20 C 9.537506 10.922650 11.605784 11.017182 9.648741 21 C 8.816392 10.184478 10.922332 10.417521 9.087428 22 C 7.455046 8.816362 9.537144 9.040438 7.721750 23 H 7.041615 8.362015 9.127171 8.720840 7.466839 24 H 9.426941 10.771521 11.557338 11.116834 9.822117 25 H 10.604431 11.991387 12.689007 12.103222 10.733717 26 H 9.801846 11.165757 11.720759 11.006187 9.623356 27 H 7.547584 8.875630 9.347261 8.596007 7.220979 28 H 4.899987 6.242757 6.918955 6.449096 5.163975 29 H 5.799820 7.043811 7.343904 6.486577 5.113820 30 H 4.147935 5.153598 5.155078 4.136636 2.792742 11 12 13 14 15 11 H 0.000000 12 H 2.458993 0.000000 13 H 4.294109 2.488643 0.000000 14 H 4.962047 4.301848 2.490421 0.000000 15 H 4.303488 4.955741 4.298841 2.471694 0.000000 16 H 3.827109 5.558965 5.893595 4.677984 2.348107 17 C 6.575394 8.915221 9.877755 8.866778 6.494565 18 C 7.220573 9.623156 10.734097 9.823074 7.468022 19 C 8.595583 11.005954 12.103544 11.117705 8.721893 20 C 9.346502 11.720218 12.689012 11.557866 9.127846 21 C 8.874505 11.164895 11.991084 10.771739 8.362365 22 C 7.546352 9.800923 10.604091 9.427139 7.041959 23 H 7.386759 9.513255 10.167741 8.918141 6.593091 24 H 9.656841 11.884134 12.608333 11.300302 8.918249 25 H 10.419981 12.801461 13.771983 12.608841 10.168379 26 H 9.200408 11.621115 12.801992 11.885196 9.514485 27 H 6.799343 9.200559 10.420711 9.658163 7.388334 28 H 5.117149 7.252451 7.984645 6.920604 4.622059 29 H 4.625441 7.037707 8.402210 7.931781 5.879798 30 H 2.187649 4.609228 6.169967 6.168976 4.633339 16 17 18 19 20 16 H 0.000000 17 C 4.199513 0.000000 18 C 5.164761 1.409204 0.000000 19 C 6.449680 2.436625 1.391245 0.000000 20 C 6.918978 2.824568 2.421496 1.398441 0.000000 21 C 6.242262 2.441690 2.789277 2.412605 1.395566 22 C 4.899397 1.407766 2.411829 2.781077 2.416311 23 H 4.620895 2.156089 3.398345 3.868792 3.399954 24 H 6.919784 3.421279 3.876134 3.400842 2.157098 25 H 7.984642 3.911142 3.405629 2.160314 1.086577 26 H 7.253321 3.416747 2.147061 1.086986 2.157706 27 H 5.118551 2.164731 1.086152 2.143199 3.399716 28 H 2.435690 2.164179 3.457271 4.598587 4.828163 29 H 3.685821 2.778208 2.792833 4.136890 5.155489 30 H 3.061120 4.652143 5.113808 6.486671 7.344113 21 22 23 24 25 21 C 0.000000 22 C 1.393314 0.000000 23 H 2.150945 1.087717 0.000000 24 H 1.086881 2.150725 2.471715 0.000000 25 H 2.158683 3.402751 4.298845 2.490398 0.000000 26 H 3.399173 3.868033 4.955749 4.301841 2.488656 27 H 3.875199 3.401829 4.303513 4.962044 4.294089 28 H 4.012870 2.621926 2.347668 4.677658 5.893418 29 H 5.154042 4.148296 4.633690 6.169472 6.170415 30 H 7.044045 5.799987 5.879971 7.932068 8.402458 26 27 28 29 30 26 H 0.000000 27 H 2.458947 0.000000 28 H 5.558981 3.827329 0.000000 29 H 4.609415 2.187384 3.061124 0.000000 30 H 7.037774 4.625293 3.685750 2.443007 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2949501 0.1524380 0.1465671 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2563387684 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000103 0.000111 0.000188 Rot= 1.000000 0.000002 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) = -618.110774578 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401297 0.001888023 -0.000431444 2 6 -0.000601883 -0.003914831 0.000337963 3 6 0.000012724 0.003910041 0.000686489 4 6 0.000176830 -0.001895588 -0.000564754 5 6 -0.000012078 0.000007732 -0.000050034 6 6 0.000004771 -0.000007749 0.000001764 7 6 0.000000202 -0.000019222 0.000009254 8 6 0.000018524 0.000015000 -0.000008239 9 6 -0.000028043 0.000008904 0.000003654 10 6 0.000023310 -0.000004711 0.000030446 11 1 -0.000002910 -0.000005290 -0.000006319 12 1 0.000001987 -0.000005741 -0.000001176 13 1 -0.000001261 -0.000001585 -0.000000374 14 1 0.000000539 0.000006653 -0.000000761 15 1 -0.000006150 0.000005757 0.000001629 16 1 -0.000003301 0.000010226 -0.000001746 17 6 0.000046218 -0.000010868 -0.000012825 18 6 -0.000032428 0.000010741 -0.000006813 19 6 0.000010453 -0.000006517 0.000021356 20 6 -0.000003541 -0.000014097 -0.000017143 21 6 -0.000007918 0.000018835 0.000003132 22 6 -0.000008773 0.000004355 -0.000004874 23 1 0.000003312 -0.000002017 0.000004976 24 1 0.000001796 -0.000004260 -0.000000790 25 1 0.000000422 0.000001367 0.000001699 26 1 -0.000001730 0.000002147 -0.000000543 27 1 0.000004682 0.000003707 -0.000000234 28 1 0.000005811 -0.000004367 0.000001006 29 1 0.000014945 0.000002022 0.000011866 30 1 -0.000017807 0.000001332 -0.000007166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914831 RMS 0.000661902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036076 RMS 0.000239490 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 4 out of 31 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-06 DEPred=-2.69D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.5579D+00 4.1888D-02 Trust test= 9.82D-01 RLast= 1.40D-02 DXMaxT set to 9.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00199 0.00243 0.01281 0.01403 0.01520 Eigenvalues --- 0.01743 0.01757 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01776 0.01788 0.01810 Eigenvalues --- 0.01830 0.02006 0.02278 0.02565 0.02690 Eigenvalues --- 0.03292 0.13780 0.14462 0.15727 0.15981 Eigenvalues --- 0.15988 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16032 0.16064 Eigenvalues --- 0.19096 0.20683 0.21924 0.21999 0.22000 Eigenvalues --- 0.22007 0.22008 0.22379 0.22868 0.23464 Eigenvalues --- 0.24953 0.25887 0.28529 0.30305 0.31891 Eigenvalues --- 0.34809 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34834 Eigenvalues --- 0.34840 0.34874 0.34950 0.35237 0.38226 Eigenvalues --- 0.38340 0.38563 0.39397 0.41419 0.41787 Eigenvalues --- 0.41789 0.41790 0.41790 0.42047 0.42990 Eigenvalues --- 0.48945 0.63051 0.647581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.20683581D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03262 -0.03262 Iteration 1 RMS(Cart)= 0.00087162 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000038 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 2.55449 -0.00001 -0.00002 -0.00002 -0.00004 2.55445 R2 2.76814 -0.00000 -0.00000 -0.00003 -0.00003 2.76811 R3 2.05938 0.00001 0.00000 0.00002 0.00003 2.05941 R4 2.75290 0.00003 0.00004 0.00006 0.00011 2.75301 R5 2.05949 -0.00000 0.00000 -0.00001 -0.00000 2.05949 R6 2.55449 -0.00001 -0.00002 -0.00002 -0.00004 2.55445 R7 2.05950 -0.00001 0.00000 -0.00001 -0.00001 2.05950 R8 2.76817 -0.00001 -0.00000 -0.00005 -0.00005 2.76812 R9 2.05939 0.00001 0.00000 0.00002 0.00003 2.05941 R10 2.66030 -0.00000 -0.00000 -0.00001 -0.00001 2.66028 R11 2.66300 0.00002 -0.00000 0.00005 0.00005 2.66305 R12 2.63297 0.00001 -0.00000 0.00001 0.00001 2.63298 R13 2.05548 0.00000 0.00000 0.00001 0.00001 2.05549 R14 2.63725 -0.00001 0.00000 -0.00001 -0.00001 2.63724 R15 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R16 2.64266 0.00001 0.00000 0.00003 0.00003 2.64270 R17 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R18 2.62908 -0.00001 -0.00000 -0.00002 -0.00002 2.62906 R19 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R20 2.05253 0.00000 0.00000 0.00001 0.00001 2.05253 R21 2.66301 0.00002 -0.00000 0.00005 0.00005 2.66306 R22 2.66029 -0.00000 -0.00000 -0.00000 -0.00001 2.66029 R23 2.62907 -0.00001 -0.00000 -0.00002 -0.00002 2.62906 R24 2.05253 0.00000 0.00000 0.00001 0.00001 2.05254 R25 2.64267 0.00001 0.00000 0.00003 0.00003 2.64270 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05411 R27 2.63724 -0.00001 0.00000 -0.00001 -0.00001 2.63723 R28 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R29 2.63298 0.00001 -0.00000 0.00001 0.00001 2.63299 R30 2.05391 0.00000 0.00000 0.00001 0.00001 2.05391 R31 2.05549 0.00000 0.00000 0.00001 0.00001 2.05549 A1 2.22045 0.00002 0.00001 0.00007 0.00008 2.22052 A2 2.05496 -0.00002 -0.00001 -0.00007 -0.00008 2.05488 A3 2.00748 -0.00001 0.00000 -0.00000 0.00000 2.00748 A4 2.18463 0.00004 -0.00003 0.00010 0.00007 2.18470 A5 2.07916 0.00007 0.00003 0.00007 0.00010 2.07926 A6 2.01712 -0.00005 0.00000 -0.00015 -0.00015 2.01697 A7 2.18468 0.00004 -0.00003 0.00010 0.00007 2.18475 A8 2.01713 -0.00005 0.00000 -0.00016 -0.00016 2.01698 A9 2.07910 0.00007 0.00003 0.00006 0.00009 2.07919 A10 2.22031 0.00002 0.00001 0.00005 0.00006 2.22037 A11 2.05500 -0.00001 -0.00001 -0.00005 -0.00006 2.05493 A12 2.00758 -0.00001 0.00000 -0.00000 -0.00000 2.00758 A13 2.07464 0.00001 0.00000 0.00007 0.00007 2.07472 A14 2.15289 -0.00000 -0.00001 -0.00005 -0.00006 2.15283 A15 2.05566 -0.00001 0.00001 -0.00002 -0.00002 2.05564 A16 2.11730 0.00000 -0.00000 -0.00000 -0.00000 2.11729 A17 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07656 A18 2.08928 0.00000 0.00000 0.00003 0.00003 2.08931 A19 2.09592 0.00001 -0.00000 0.00002 0.00002 2.09595 A20 2.09006 -0.00000 0.00000 -0.00002 -0.00002 2.09003 A21 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A22 2.08431 -0.00000 0.00000 -0.00002 -0.00001 2.08430 A23 2.10023 0.00000 -0.00000 0.00001 0.00001 2.10024 A24 2.09863 0.00000 -0.00000 0.00000 0.00000 2.09863 A25 2.10239 0.00000 -0.00000 -0.00000 -0.00001 2.10238 A26 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A27 2.08696 0.00000 0.00000 0.00001 0.00001 2.08697 A28 2.11071 0.00000 -0.00000 0.00002 0.00002 2.11073 A29 2.09054 -0.00001 -0.00000 -0.00007 -0.00007 2.09047 A30 2.08184 0.00000 0.00000 0.00005 0.00005 2.08189 A31 2.15296 -0.00000 -0.00001 -0.00005 -0.00005 2.15290 A32 2.07457 0.00001 0.00000 0.00008 0.00008 2.07465 A33 2.05565 -0.00001 0.00001 -0.00003 -0.00002 2.05563 A34 2.11072 0.00000 -0.00000 0.00002 0.00002 2.11074 A35 2.09058 -0.00001 -0.00000 -0.00006 -0.00006 2.09052 A36 2.08180 0.00000 0.00000 0.00004 0.00004 2.08184 A37 2.10239 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A38 2.08697 0.00000 -0.00000 0.00001 0.00001 2.08698 A39 2.09380 -0.00000 0.00000 -0.00001 -0.00000 2.09380 A40 2.08431 -0.00000 0.00000 -0.00002 -0.00002 2.08429 A41 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A42 2.10022 0.00000 -0.00000 0.00002 0.00001 2.10023 A43 2.09593 0.00000 -0.00000 0.00002 0.00002 2.09595 A44 2.09719 0.00000 0.00000 0.00001 0.00001 2.09720 A45 2.09006 -0.00001 0.00000 -0.00003 -0.00003 2.09003 A46 2.11729 0.00000 -0.00000 0.00001 0.00000 2.11729 A47 2.07659 -0.00001 0.00000 -0.00004 -0.00004 2.07655 A48 2.08929 0.00000 0.00000 0.00003 0.00003 2.08932 D1 -3.12888 0.00052 -0.00008 0.00032 0.00024 -3.12864 D2 0.08865 -0.00051 -0.00013 0.00011 -0.00002 0.08864 D3 0.04042 0.00052 -0.00012 0.00040 0.00029 0.04070 D4 -3.02524 -0.00051 -0.00016 0.00019 0.00003 -3.02521 D5 0.17612 0.00000 0.00006 0.00060 0.00065 0.17677 D6 -2.96664 0.00000 0.00007 0.00069 0.00076 -2.96588 D7 -2.99253 0.00000 0.00009 0.00051 0.00060 -2.99192 D8 0.14789 0.00000 0.00010 0.00061 0.00071 0.14861 D9 0.62832 -0.00204 -0.00000 0.00000 -0.00000 0.62832 D10 -2.58675 -0.00103 0.00005 0.00003 0.00009 -2.58666 D11 -2.58681 -0.00103 0.00005 0.00021 0.00026 -2.58655 D12 0.48131 -0.00003 0.00010 0.00024 0.00034 0.48166 D13 -3.12867 0.00052 -0.00007 0.00013 0.00006 -3.12861 D14 0.04061 0.00052 -0.00012 0.00044 0.00032 0.04093 D15 0.08879 -0.00051 -0.00012 0.00010 -0.00002 0.08877 D16 -3.02512 -0.00051 -0.00017 0.00041 0.00024 -3.02487 D17 -2.96515 0.00000 0.00005 0.00064 0.00069 -2.96446 D18 0.17764 0.00000 0.00006 0.00039 0.00045 0.17809 D19 0.14940 0.00000 0.00010 0.00034 0.00044 0.14984 D20 -2.99100 -0.00000 0.00010 0.00009 0.00019 -2.99080 D21 3.13087 -0.00000 0.00001 -0.00027 -0.00026 3.13061 D22 -0.00515 0.00000 -0.00001 -0.00004 -0.00004 -0.00519 D23 -0.01186 -0.00000 0.00001 -0.00004 -0.00003 -0.01189 D24 3.13532 0.00000 -0.00001 0.00020 0.00019 3.13550 D25 -3.12903 0.00001 -0.00002 0.00040 0.00038 -3.12865 D26 0.02683 0.00001 -0.00001 0.00048 0.00047 0.02731 D27 0.01375 0.00000 -0.00002 0.00016 0.00014 0.01388 D28 -3.11358 0.00000 -0.00001 0.00024 0.00023 -3.11334 D29 0.00305 -0.00000 0.00000 -0.00010 -0.00010 0.00295 D30 -3.13928 0.00000 -0.00002 0.00015 0.00014 -3.13914 D31 3.13902 -0.00001 0.00002 -0.00034 -0.00032 3.13870 D32 -0.00330 -0.00000 0.00000 -0.00008 -0.00008 -0.00338 D33 0.00420 0.00000 -0.00000 0.00012 0.00012 0.00432 D34 3.13925 0.00000 -0.00000 0.00003 0.00002 3.13928 D35 -3.13665 -0.00000 0.00002 -0.00013 -0.00012 -3.13677 D36 -0.00161 -0.00000 0.00001 -0.00023 -0.00021 -0.00182 D37 -0.00229 -0.00000 -0.00001 -0.00001 -0.00001 -0.00231 D38 3.13110 -0.00000 0.00000 -0.00025 -0.00025 3.13085 D39 -3.13735 0.00000 -0.00000 0.00009 0.00008 -3.13726 D40 -0.00396 -0.00000 0.00000 -0.00015 -0.00015 -0.00411 D41 -0.00690 -0.00000 0.00002 -0.00014 -0.00012 -0.00702 D42 3.12049 -0.00000 0.00001 -0.00022 -0.00021 3.12028 D43 -3.14033 0.00000 0.00001 0.00010 0.00012 -3.14021 D44 -0.01293 0.00000 -0.00000 0.00002 0.00002 -0.01291 D45 -3.12921 0.00001 -0.00001 0.00038 0.00037 -3.12884 D46 0.02669 0.00000 -0.00000 0.00035 0.00035 0.02705 D47 0.01354 0.00000 -0.00003 0.00028 0.00026 0.01380 D48 -3.11374 0.00000 -0.00001 0.00026 0.00024 -3.11349 D49 3.13102 -0.00000 0.00000 -0.00021 -0.00021 3.13081 D50 -0.00497 -0.00000 -0.00000 -0.00007 -0.00007 -0.00505 D51 -0.01168 -0.00000 0.00002 -0.00012 -0.00010 -0.01178 D52 3.13551 0.00000 0.00001 0.00002 0.00003 3.13554 D53 -0.00681 -0.00000 0.00002 -0.00021 -0.00019 -0.00700 D54 -3.14018 -0.00000 0.00002 -0.00005 -0.00003 -3.14021 D55 3.12054 -0.00000 0.00001 -0.00018 -0.00018 3.12036 D56 -0.01283 0.00000 0.00000 -0.00002 -0.00002 -0.01285 D57 -0.00224 -0.00000 -0.00000 -0.00004 -0.00004 -0.00228 D58 -3.13736 0.00000 -0.00000 0.00008 0.00008 -3.13728 D59 3.13110 -0.00000 -0.00000 -0.00020 -0.00020 3.13090 D60 -0.00403 -0.00000 -0.00000 -0.00008 -0.00008 -0.00411 D61 0.00412 0.00000 -0.00001 0.00020 0.00019 0.00431 D62 -3.13680 -0.00000 0.00001 -0.00004 -0.00003 -3.13683 D63 3.13924 0.00000 -0.00000 0.00008 0.00008 3.13931 D64 -0.00168 -0.00000 0.00001 -0.00016 -0.00015 -0.00183 D65 0.00301 -0.00000 -0.00000 -0.00012 -0.00012 0.00289 D66 3.13897 -0.00000 0.00001 -0.00026 -0.00026 3.13871 D67 -3.13925 0.00000 -0.00001 0.00012 0.00010 -3.13915 D68 -0.00330 -0.00000 -0.00000 -0.00003 -0.00003 -0.00333 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003279 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-4.197316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157612 -0.220997 0.063073 2 6 0 0.012840 0.058249 1.374641 3 6 0 1.270573 -0.057134 2.100687 4 6 0 2.491718 0.220997 1.592070 5 6 0 3.782773 0.106764 2.274596 6 6 0 4.927985 0.644448 1.657201 7 6 0 6.178982 0.575760 2.266801 8 6 0 6.317505 -0.037891 3.512533 9 6 0 5.192662 -0.585514 4.137442 10 6 0 3.944262 -0.518692 3.527049 11 1 0 3.087048 -0.967853 4.020172 12 1 0 5.292181 -1.074378 5.103183 13 1 0 7.291566 -0.095598 3.990574 14 1 0 7.045964 1.001355 1.768276 15 1 0 4.826621 1.126539 0.687437 16 1 0 2.542132 0.595936 0.570046 17 6 0 -1.394184 -0.106946 -0.713829 18 6 0 -2.559834 0.518124 -0.227543 19 6 0 -3.712486 0.584940 -1.003730 20 6 0 -3.733325 0.037677 -2.290488 21 6 0 -2.585006 -0.575635 -2.793286 22 6 0 -1.431741 -0.644340 -2.014441 23 1 0 -0.541035 -1.126162 -2.411463 24 1 0 -2.586472 -1.000996 -3.793478 25 1 0 -4.634227 0.095359 -2.895215 26 1 0 -4.598793 1.073502 -0.607103 27 1 0 -2.558676 0.966950 0.761542 28 1 0 0.702085 -0.596676 -0.491397 29 1 0 -0.854311 0.329796 1.976344 30 1 0 1.183143 -0.327583 3.152809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351755 0.000000 3 C 2.493678 1.456828 0.000000 4 C 3.090654 2.493712 1.351756 0.000000 5 C 4.530441 3.876166 2.523540 1.464825 0.000000 6 C 5.399401 4.958036 3.750408 2.473651 1.407761 7 C 6.756009 6.251806 4.951831 3.765240 2.441687 8 C 7.338900 6.657975 5.240726 4.288572 2.824585 9 C 6.734893 5.905764 4.450881 3.797957 2.436643 10 C 5.377092 4.519049 3.065316 2.530053 1.409223 11 H 5.171484 4.183596 2.795249 2.768296 2.164686 12 H 7.472028 6.561730 5.120849 4.674238 3.416769 13 H 8.422068 7.736060 6.310745 5.375090 3.911158 14 H 7.502891 7.106985 5.880990 4.623977 3.421268 15 H 5.200795 4.978552 4.005476 2.662732 2.156070 16 H 2.865836 2.708098 2.094331 1.089795 2.164249 17 C 1.464819 2.523630 3.876197 4.530447 5.981407 18 C 2.530104 3.065473 4.519246 5.377495 6.830708 19 C 3.797990 4.451079 5.905975 6.735190 8.194814 20 C 4.288576 5.240930 6.658108 7.338871 8.794117 21 C 3.765209 4.951992 6.251824 6.755671 8.166866 22 C 2.473599 3.750510 4.957982 5.399006 6.793464 23 H 2.662642 4.005520 4.978377 5.200068 6.494195 24 H 4.623932 5.881146 7.106958 7.502360 8.866563 25 H 5.375094 6.310965 7.736210 8.422031 9.877903 26 H 4.674286 5.121055 6.562006 7.472515 8.915684 27 H 2.768427 2.795411 4.183922 5.172302 6.575958 28 H 1.089794 2.094298 2.707985 2.865696 4.199546 29 H 2.109352 1.089833 2.163402 3.369780 4.652015 30 H 3.369785 2.163414 1.089839 2.109316 2.778127 6 7 8 9 10 6 C 0.000000 7 C 1.393314 0.000000 8 C 2.416322 1.395566 0.000000 9 C 2.781089 2.412608 1.398454 0.000000 10 C 2.411832 2.789269 2.421500 1.391239 0.000000 11 H 3.401792 3.875191 3.399762 2.143255 1.086155 12 H 3.868047 3.399181 2.157721 1.086990 2.147061 13 H 3.402765 2.158693 1.086576 2.160321 3.405628 14 H 2.150711 1.086884 2.157109 3.400857 3.876129 15 H 1.087718 2.150960 3.399971 3.868805 3.398344 16 H 2.622319 4.013236 4.828397 4.598635 3.457200 17 C 6.793835 8.167195 8.794149 8.194534 6.830343 18 C 7.722412 9.088013 9.649066 8.965060 7.581240 19 C 9.041119 10.418138 11.017499 10.349071 8.965029 20 C 9.537856 10.923014 11.606031 11.017254 9.648763 21 C 8.817055 10.185169 10.922785 10.417639 9.087421 22 C 7.455739 8.817073 9.537612 9.040566 7.721742 23 H 7.042675 8.363093 9.127850 8.720994 7.466782 24 H 9.427855 10.772480 11.557949 11.116971 9.822078 25 H 10.604805 11.991776 12.689265 12.103289 10.733732 26 H 9.801564 11.165460 11.720587 11.006163 9.623414 27 H 7.546940 8.874993 9.346885 8.595934 7.221036 28 H 4.900520 6.243290 6.919295 6.449152 5.163884 29 H 5.799638 7.043584 7.343706 6.486449 5.113798 30 H 4.147954 5.153585 5.155094 4.136698 2.792912 11 12 13 14 15 11 H 0.000000 12 H 2.459038 0.000000 13 H 4.294144 2.488664 0.000000 14 H 4.962039 4.301863 2.490428 0.000000 15 H 4.303454 4.955764 4.298870 2.471714 0.000000 16 H 3.826975 5.558961 5.893671 4.678101 2.348237 17 C 6.575208 8.915213 9.877944 8.867089 6.494878 18 C 7.220698 9.623244 10.734022 9.822839 7.467736 19 C 8.595605 11.005986 12.103526 11.117629 8.721796 20 C 9.346283 11.720187 12.689275 11.558344 9.128326 21 C 8.874077 11.164812 11.991574 10.772666 8.363315 22 C 7.545904 9.800848 10.604593 9.428083 7.042958 23 H 7.386066 9.513095 10.168469 8.919591 6.594663 24 H 9.656245 11.883986 12.608998 11.301609 8.919583 25 H 10.419745 12.801415 13.772258 12.609356 10.168893 26 H 9.200596 11.621192 12.801799 11.884781 9.514047 27 H 6.799731 9.200696 10.420313 9.657319 7.387393 28 H 5.116647 7.252345 7.985011 6.921318 4.622870 29 H 4.625521 7.037627 8.401987 7.931496 5.879547 30 H 2.187948 4.609322 6.169967 6.168928 4.633300 16 17 18 19 20 16 H 0.000000 17 C 4.199637 0.000000 18 C 5.164519 1.409229 0.000000 19 C 6.449584 2.436652 1.391236 0.000000 20 C 6.919224 2.824598 2.421498 1.398455 0.000000 21 C 6.242765 2.441694 2.789262 2.412604 1.395562 22 C 4.899951 1.407763 2.411829 2.781090 2.416327 23 H 4.621789 2.156067 3.398342 3.868809 3.399981 24 H 6.920485 3.421274 3.876123 3.400852 2.157102 25 H 7.984906 3.911170 3.405630 2.160327 1.086576 26 H 7.253038 3.416777 2.147060 1.086989 2.157719 27 H 5.117867 2.164720 1.086156 2.143221 3.399741 28 H 2.436136 2.164175 3.457240 4.598601 4.828249 29 H 3.685692 2.778351 2.793097 4.137040 5.155571 30 H 3.061111 4.652116 5.113890 6.486656 7.344015 21 22 23 24 25 21 C 0.000000 22 C 1.393320 0.000000 23 H 2.150973 1.087720 0.000000 24 H 1.086884 2.150716 2.471729 0.000000 25 H 2.158687 3.402768 4.298877 2.490415 0.000000 26 H 3.399174 3.868048 4.955768 4.301855 2.488670 27 H 3.875186 3.401811 4.303481 4.962035 4.294119 28 H 4.012991 2.622050 2.347840 4.677801 5.893511 29 H 5.154074 4.148341 4.633660 6.169460 6.170479 30 H 7.043900 5.799865 5.879765 7.931859 8.402337 26 27 28 29 30 26 H 0.000000 27 H 2.458988 0.000000 28 H 5.558974 3.827185 0.000000 29 H 4.609603 2.187823 3.061121 0.000000 30 H 7.037810 4.625493 3.685657 2.442834 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2951234 0.1524272 0.1465667 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2503936570 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000016 -0.000018 -0.000033 Rot= 1.000000 -0.000002 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) = -618.110774617 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435600 0.001877286 -0.000459023 2 6 -0.000572000 -0.003879111 0.000376146 3 6 -0.000039664 0.003881265 0.000681535 4 6 0.000178407 -0.001874848 -0.000605071 5 6 0.000000493 0.000010422 -0.000006525 6 6 -0.000003052 -0.000000714 0.000001794 7 6 0.000001451 -0.000000570 0.000009788 8 6 0.000005720 0.000003473 -0.000007807 9 6 -0.000010297 -0.000004970 -0.000005208 10 6 0.000009232 -0.000004998 0.000010608 11 1 0.000000327 0.000000255 -0.000001090 12 1 0.000000900 0.000001465 0.000000627 13 1 -0.000001255 0.000000281 0.000000423 14 1 -0.000000387 -0.000000001 -0.000001313 15 1 -0.000000244 -0.000001463 -0.000000467 16 1 -0.000001494 -0.000001760 0.000000255 17 6 0.000006556 -0.000005914 -0.000005009 18 6 -0.000012996 -0.000000235 0.000000272 19 6 0.000008310 0.000003157 0.000005641 20 6 0.000003514 -0.000001758 -0.000007623 21 6 -0.000008202 0.000000381 0.000003814 22 6 -0.000001013 0.000001604 0.000002297 23 1 0.000000581 0.000001621 0.000000059 24 1 0.000001630 0.000000824 -0.000000435 25 1 0.000000025 -0.000000110 0.000001611 26 1 -0.000000959 -0.000001327 -0.000000021 27 1 0.000000714 -0.000000452 -0.000000431 28 1 0.000000223 -0.000000742 0.000001813 29 1 0.000002264 -0.000001869 0.000004198 30 1 -0.000004383 -0.000001194 -0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003881265 RMS 0.000657313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032960 RMS 0.000239016 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 4 out of 31 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= -3.97D-08 DEPred=-4.20D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 2.26D-03 DXMaxT set to 9.26D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00205 0.00248 0.01281 0.01394 0.01552 Eigenvalues --- 0.01743 0.01759 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01787 0.01803 0.01821 Eigenvalues --- 0.01920 0.02128 0.02272 0.02577 0.02729 Eigenvalues --- 0.03295 0.12530 0.14398 0.15666 0.15955 Eigenvalues --- 0.15982 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16023 0.16052 Eigenvalues --- 0.18539 0.20782 0.21849 0.21999 0.22000 Eigenvalues --- 0.22004 0.22007 0.22370 0.22813 0.23466 Eigenvalues --- 0.24954 0.25954 0.28555 0.30379 0.32078 Eigenvalues --- 0.34782 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34834 Eigenvalues --- 0.34844 0.34874 0.34952 0.35251 0.38226 Eigenvalues --- 0.38338 0.38567 0.39243 0.40440 0.41654 Eigenvalues --- 0.41789 0.41790 0.41792 0.41815 0.42914 Eigenvalues --- 0.49097 0.63175 0.647591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.07319893D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79657 0.19978 0.00366 Iteration 1 RMS(Cart)= 0.00018969 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 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 2.55445 0.00000 0.00001 -0.00001 0.00000 2.55445 R2 2.76811 0.00000 0.00001 -0.00001 -0.00000 2.76811 R3 2.05941 -0.00000 -0.00001 0.00001 0.00000 2.05941 R4 2.75301 -0.00000 -0.00003 0.00002 -0.00001 2.75300 R5 2.05949 0.00000 0.00000 -0.00000 0.00000 2.05949 R6 2.55445 0.00000 0.00001 -0.00001 0.00000 2.55445 R7 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 R8 2.76812 0.00000 0.00001 -0.00001 0.00000 2.76812 R9 2.05941 -0.00000 -0.00001 0.00001 -0.00000 2.05941 R10 2.66028 -0.00000 0.00000 -0.00001 -0.00001 2.66028 R11 2.66305 0.00001 -0.00001 0.00003 0.00002 2.66307 R12 2.63298 0.00000 -0.00000 0.00001 0.00001 2.63299 R13 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05549 R14 2.63724 -0.00001 0.00000 -0.00002 -0.00002 2.63722 R15 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64270 0.00000 -0.00001 0.00002 0.00001 2.64271 R17 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R18 2.62906 -0.00001 0.00000 -0.00002 -0.00002 2.62904 R19 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R20 2.05253 -0.00000 -0.00000 0.00000 -0.00000 2.05253 R21 2.66306 0.00001 -0.00001 0.00003 0.00002 2.66307 R22 2.66029 -0.00000 0.00000 -0.00001 -0.00001 2.66028 R23 2.62906 -0.00001 0.00000 -0.00002 -0.00002 2.62904 R24 2.05254 -0.00000 -0.00000 0.00000 -0.00000 2.05254 R25 2.64270 0.00000 -0.00001 0.00002 0.00001 2.64271 R26 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R27 2.63723 -0.00001 0.00000 -0.00001 -0.00001 2.63722 R28 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R29 2.63299 0.00000 -0.00000 0.00001 0.00000 2.63300 R30 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R31 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05549 A1 2.22052 0.00000 -0.00002 0.00003 0.00002 2.22054 A2 2.05488 -0.00000 0.00002 -0.00004 -0.00002 2.05486 A3 2.00748 0.00000 -0.00000 0.00000 0.00000 2.00748 A4 2.18470 0.00002 -0.00001 0.00003 0.00002 2.18471 A5 2.07926 0.00007 -0.00002 0.00005 0.00003 2.07929 A6 2.01697 -0.00002 0.00003 -0.00008 -0.00005 2.01692 A7 2.18475 0.00002 -0.00001 0.00003 0.00002 2.18476 A8 2.01698 -0.00002 0.00003 -0.00008 -0.00005 2.01693 A9 2.07919 0.00007 -0.00002 0.00005 0.00003 2.07922 A10 2.22037 0.00000 -0.00001 0.00003 0.00002 2.22039 A11 2.05493 -0.00000 0.00001 -0.00004 -0.00002 2.05491 A12 2.00758 0.00000 -0.00000 0.00000 0.00000 2.00758 A13 2.07472 0.00000 -0.00002 0.00002 0.00001 2.07472 A14 2.15283 0.00000 0.00001 -0.00001 0.00001 2.15283 A15 2.05564 -0.00000 0.00000 -0.00002 -0.00001 2.05563 A16 2.11729 0.00000 0.00000 0.00000 0.00001 2.11730 A17 2.07656 -0.00000 0.00001 -0.00001 -0.00001 2.07656 A18 2.08931 -0.00000 -0.00001 0.00001 0.00000 2.08932 A19 2.09595 0.00000 -0.00000 0.00001 0.00000 2.09595 A20 2.09003 -0.00000 0.00000 -0.00001 -0.00001 2.09002 A21 2.09721 0.00000 0.00000 0.00001 0.00001 2.09721 A22 2.08430 -0.00000 0.00000 -0.00001 -0.00001 2.08429 A23 2.10024 0.00000 -0.00000 0.00001 0.00001 2.10025 A24 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09863 A25 2.10238 0.00000 0.00000 0.00000 0.00001 2.10239 A26 2.09380 -0.00000 -0.00000 -0.00001 -0.00001 2.09379 A27 2.08697 0.00000 -0.00000 0.00000 0.00000 2.08697 A28 2.11073 0.00000 -0.00000 0.00001 0.00000 2.11073 A29 2.09047 -0.00000 0.00001 -0.00002 -0.00001 2.09047 A30 2.08189 0.00000 -0.00001 0.00001 0.00000 2.08190 A31 2.15290 -0.00000 0.00001 -0.00001 -0.00000 2.15290 A32 2.07465 0.00000 -0.00002 0.00003 0.00001 2.07466 A33 2.05563 -0.00000 0.00000 -0.00002 -0.00001 2.05562 A34 2.11074 0.00000 -0.00000 0.00001 0.00000 2.11074 A35 2.09052 -0.00000 0.00001 -0.00002 -0.00001 2.09051 A36 2.08184 0.00000 -0.00001 0.00001 0.00000 2.08184 A37 2.10238 0.00000 0.00000 0.00000 0.00001 2.10239 A38 2.08698 0.00000 -0.00000 0.00000 0.00000 2.08698 A39 2.09380 -0.00000 0.00000 -0.00001 -0.00001 2.09379 A40 2.08429 -0.00000 0.00000 -0.00001 -0.00001 2.08429 A41 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A42 2.10023 0.00000 -0.00000 0.00001 0.00001 2.10024 A43 2.09595 0.00000 -0.00000 0.00001 0.00000 2.09596 A44 2.09720 0.00000 -0.00000 0.00001 0.00001 2.09721 A45 2.09003 -0.00000 0.00001 -0.00002 -0.00001 2.09002 A46 2.11729 0.00000 -0.00000 0.00001 0.00001 2.11730 A47 2.07655 -0.00000 0.00001 -0.00002 -0.00001 2.07655 A48 2.08932 0.00000 -0.00001 0.00001 0.00000 2.08933 D1 -3.12864 0.00051 -0.00004 -0.00000 -0.00004 -3.12868 D2 0.08864 -0.00051 0.00002 -0.00001 0.00001 0.08865 D3 0.04070 0.00051 -0.00005 0.00003 -0.00002 0.04069 D4 -3.02521 -0.00051 0.00001 0.00002 0.00003 -3.02517 D5 0.17677 0.00000 -0.00014 -0.00005 -0.00019 0.17659 D6 -2.96588 -0.00000 -0.00016 -0.00002 -0.00019 -2.96607 D7 -2.99192 -0.00000 -0.00013 -0.00008 -0.00021 -2.99214 D8 0.14861 -0.00000 -0.00016 -0.00005 -0.00021 0.14840 D9 0.62832 -0.00203 0.00000 0.00000 -0.00000 0.62832 D10 -2.58666 -0.00103 -0.00002 0.00004 0.00002 -2.58664 D11 -2.58655 -0.00103 -0.00006 0.00001 -0.00005 -2.58660 D12 0.48166 -0.00003 -0.00008 0.00005 -0.00003 0.48163 D13 -3.12861 0.00052 -0.00000 0.00002 0.00002 -3.12859 D14 0.04093 0.00051 -0.00005 0.00001 -0.00004 0.04089 D15 0.08877 -0.00051 0.00002 -0.00002 0.00000 0.08877 D16 -3.02487 -0.00052 -0.00003 -0.00003 -0.00006 -3.02493 D17 -2.96446 -0.00000 -0.00015 -0.00001 -0.00016 -2.96462 D18 0.17809 0.00000 -0.00010 0.00003 -0.00007 0.17802 D19 0.14984 -0.00000 -0.00010 -0.00000 -0.00010 0.14973 D20 -2.99080 0.00000 -0.00005 0.00004 -0.00001 -2.99081 D21 3.13061 0.00000 0.00005 0.00002 0.00007 3.13067 D22 -0.00519 0.00000 0.00001 0.00001 0.00002 -0.00517 D23 -0.01189 -0.00000 0.00000 -0.00003 -0.00002 -0.01191 D24 3.13550 -0.00000 -0.00004 -0.00003 -0.00007 3.13544 D25 -3.12865 -0.00000 -0.00007 -0.00002 -0.00010 -3.12875 D26 0.02731 -0.00000 -0.00009 0.00001 -0.00009 0.02722 D27 0.01388 0.00000 -0.00003 0.00002 -0.00000 0.01388 D28 -3.11334 0.00000 -0.00005 0.00005 0.00000 -3.11334 D29 0.00295 0.00000 0.00002 0.00001 0.00003 0.00298 D30 -3.13914 -0.00000 -0.00003 0.00001 -0.00002 -3.13916 D31 3.13870 0.00000 0.00006 0.00001 0.00007 3.13878 D32 -0.00338 0.00000 0.00002 0.00001 0.00003 -0.00336 D33 0.00432 -0.00000 -0.00002 0.00002 -0.00001 0.00432 D34 3.13928 -0.00000 -0.00000 0.00000 0.00000 3.13928 D35 -3.13677 0.00000 0.00002 0.00002 0.00004 -3.13673 D36 -0.00182 0.00000 0.00004 0.00000 0.00005 -0.00177 D37 -0.00231 -0.00000 0.00000 -0.00002 -0.00002 -0.00232 D38 3.13085 0.00000 0.00005 -0.00001 0.00004 3.13089 D39 -3.13726 -0.00000 -0.00002 -0.00001 -0.00003 -3.13729 D40 -0.00411 0.00000 0.00003 -0.00000 0.00003 -0.00408 D41 -0.00702 0.00000 0.00002 0.00000 0.00002 -0.00700 D42 3.12028 0.00000 0.00004 -0.00003 0.00001 3.12029 D43 -3.14021 -0.00000 -0.00002 -0.00001 -0.00003 -3.14024 D44 -0.01291 -0.00000 -0.00000 -0.00003 -0.00004 -0.01295 D45 -3.12884 -0.00000 -0.00007 0.00000 -0.00007 -3.12892 D46 0.02705 -0.00000 -0.00007 0.00006 -0.00002 0.02703 D47 0.01380 -0.00000 -0.00005 -0.00002 -0.00007 0.01373 D48 -3.11349 0.00000 -0.00005 0.00003 -0.00002 -3.11351 D49 3.13081 0.00000 0.00004 -0.00001 0.00003 3.13084 D50 -0.00505 0.00000 0.00002 -0.00002 -0.00000 -0.00505 D51 -0.01178 0.00000 0.00002 0.00001 0.00003 -0.01175 D52 3.13554 -0.00000 -0.00001 0.00001 -0.00000 3.13554 D53 -0.00700 0.00000 0.00004 0.00002 0.00006 -0.00694 D54 -3.14021 0.00000 0.00000 0.00002 0.00002 -3.14019 D55 3.12036 -0.00000 0.00004 -0.00003 0.00000 3.12037 D56 -0.01285 -0.00000 0.00000 -0.00004 -0.00003 -0.01288 D57 -0.00228 -0.00000 0.00001 -0.00001 -0.00000 -0.00228 D58 -3.13728 -0.00000 -0.00002 -0.00002 -0.00003 -3.13731 D59 3.13090 0.00000 0.00004 -0.00000 0.00004 3.13094 D60 -0.00411 0.00000 0.00002 -0.00001 0.00001 -0.00410 D61 0.00431 -0.00000 -0.00004 -0.00000 -0.00004 0.00427 D62 -3.13683 0.00000 0.00001 0.00000 0.00001 -3.13682 D63 3.13931 -0.00000 -0.00001 0.00000 -0.00001 3.13930 D64 -0.00183 0.00000 0.00003 0.00001 0.00004 -0.00179 D65 0.00289 0.00000 0.00002 0.00000 0.00003 0.00292 D66 3.13871 0.00000 0.00005 0.00001 0.00006 3.13877 D67 -3.13915 -0.00000 -0.00002 -0.00000 -0.00002 -3.13917 D68 -0.00333 0.00000 0.00001 0.00000 0.00001 -0.00332 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-4.332922D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4648 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4568 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3518 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4648 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4078 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4092 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3985 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3912 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4092 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4078 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3985 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3933 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.2267 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.736 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.0201 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.1739 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.1326 -DE/DX = 0.0001 ! ! A6 A(3,2,29) 115.5636 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.1769 -DE/DX = 0.0 ! ! A8 A(2,3,30) 115.5642 -DE/DX = 0.0 ! ! A9 A(4,3,30) 119.1287 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 127.2178 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.739 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.0258 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8725 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3479 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7796 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3119 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9784 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7089 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0889 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7501 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.161 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4214 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3347 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2428 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4577 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9659 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5746 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9359 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.7753 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2838 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3523 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8687 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7789 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9365 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.7779 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2806 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4577 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5749 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9657 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4212 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2433 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3344 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0892 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1607 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7501 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.312 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9778 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7094 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -179.2577 -DE/DX = 0.0005 ! ! D2 D(17,1,2,29) 5.0785 -DE/DX = -0.0005 ! ! D3 D(28,1,2,3) 2.3322 -DE/DX = 0.0005 ! ! D4 D(28,1,2,29) -173.3315 -DE/DX = -0.0005 ! ! D5 D(2,1,17,18) 10.1284 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -169.9325 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -171.4246 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 8.5146 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 36.0 -DE/DX = -0.002 ! ! D10 D(1,2,3,30) -148.2046 -DE/DX = -0.001 ! ! D11 D(29,2,3,4) -148.1985 -DE/DX = -0.001 ! ! D12 D(29,2,3,30) 27.5969 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -179.2563 -DE/DX = 0.0005 ! ! D14 D(2,3,4,16) 2.3451 -DE/DX = 0.0005 ! ! D15 D(30,3,4,5) 5.0861 -DE/DX = -0.0005 ! ! D16 D(30,3,4,16) -173.3125 -DE/DX = -0.0005 ! ! D17 D(3,4,5,6) -169.8508 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 10.2038 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 8.585 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -171.3604 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.3706 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.2973 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.681 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.6511 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.2586 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.5645 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.7955 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.3814 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.169 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8594 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.8345 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1939 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2478 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8672 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7237 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.1043 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1321 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.3845 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.7519 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.2353 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.4023 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 178.7786 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9208 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.7399 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.2696 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.5497 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.7906 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.3901 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.3824 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.2891 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.6751 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.6534 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.4011 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.9208 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 178.7836 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.736 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1304 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.7531 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.3873 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.2353 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.2471 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7271 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8694 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.1048 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1657 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8349 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8599 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04357701 RMS(Int)= 0.01232810 Iteration 2 RMS(Cart)= 0.00301047 RMS(Int)= 0.01230295 Iteration 3 RMS(Cart)= 0.00001940 RMS(Int)= 0.01230295 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.01230295 Iteration 1 RMS(Cart)= 0.02363499 RMS(Int)= 0.00623084 Iteration 2 RMS(Cart)= 0.01211090 RMS(Int)= 0.00696362 Iteration 3 RMS(Cart)= 0.00616207 RMS(Int)= 0.00779632 Iteration 4 RMS(Cart)= 0.00312335 RMS(Int)= 0.00829983 Iteration 5 RMS(Cart)= 0.00157998 RMS(Int)= 0.00857112 Iteration 6 RMS(Cart)= 0.00079844 RMS(Int)= 0.00871199 Iteration 7 RMS(Cart)= 0.00040329 RMS(Int)= 0.00878404 Iteration 8 RMS(Cart)= 0.00020364 RMS(Int)= 0.00882065 Iteration 9 RMS(Cart)= 0.00010282 RMS(Int)= 0.00883919 Iteration 10 RMS(Cart)= 0.00005191 RMS(Int)= 0.00884856 Iteration 11 RMS(Cart)= 0.00002621 RMS(Int)= 0.00885330 Iteration 12 RMS(Cart)= 0.00001323 RMS(Int)= 0.00885569 Iteration 13 RMS(Cart)= 0.00000668 RMS(Int)= 0.00885690 Iteration 14 RMS(Cart)= 0.00000337 RMS(Int)= 0.00885751 Iteration 15 RMS(Cart)= 0.00000170 RMS(Int)= 0.00885782 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.00885797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159905 -0.250168 0.027219 2 6 0 0.050539 0.095864 1.317093 3 6 0 1.301515 -0.094575 2.039314 4 6 0 2.523936 0.250320 1.576131 5 6 0 3.804505 0.124288 2.276149 6 6 0 4.945864 0.733332 1.720354 7 6 0 6.186531 0.656569 2.349828 8 6 0 6.318419 -0.036932 3.553957 9 6 0 5.197553 -0.655885 4.116993 10 6 0 3.959553 -0.580838 3.486680 11 1 0 3.105939 -1.085420 3.930460 12 1 0 5.292293 -1.206803 5.049452 13 1 0 7.284483 -0.101150 4.047180 14 1 0 7.050667 1.138258 1.899242 15 1 0 4.849557 1.277692 0.783366 16 1 0 2.583306 0.695481 0.582928 17 6 0 -1.406381 -0.124379 -0.731870 18 6 0 -2.532589 0.580246 -0.260916 19 6 0 -3.697299 0.655196 -1.018147 20 6 0 -3.769670 0.036588 -2.270560 21 6 0 -2.660635 -0.656512 -2.758322 22 6 0 -1.495313 -0.733182 -1.998360 23 1 0 -0.635476 -1.277236 -2.383379 24 1 0 -2.702154 -1.138000 -3.732093 25 1 0 -4.679730 0.100705 -2.860774 26 1 0 -4.552444 1.205766 -0.634005 27 1 0 -2.490550 1.084520 0.700408 28 1 0 0.670322 -0.696127 -0.520492 29 1 0 -0.806058 0.391711 1.922495 30 1 0 1.205560 -0.389328 3.084169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351961 0.000000 3 C 2.491683 1.456987 0.000000 4 C 3.138888 2.491716 1.351963 0.000000 5 C 4.573232 3.874643 2.523678 1.464844 0.000000 6 C 5.468350 4.953099 3.750792 2.473830 1.408028 7 C 6.818646 6.247505 4.952173 3.765401 2.441884 8 C 7.379162 6.656389 5.240876 4.288637 2.824632 9 C 6.752274 5.907310 4.450946 3.798080 2.436792 10 C 5.389540 4.521661 3.065368 2.530220 1.409478 11 H 5.157390 4.190536 2.795381 2.768717 2.165210 12 H 7.474252 6.565320 5.120966 4.674502 3.417094 13 H 8.461750 7.734477 6.310901 5.375167 3.911217 14 H 7.577899 7.101216 5.881517 4.624298 3.421660 15 H 5.291581 4.971132 4.006136 2.663172 2.156588 16 H 2.954365 2.704338 2.094812 1.090021 2.164391 17 C 1.464835 2.523762 3.874668 4.573255 6.021906 18 C 2.530265 3.065500 4.521814 5.389994 6.841298 19 C 3.798109 4.451122 5.907484 6.752627 8.210440 20 C 4.288638 5.241065 6.656511 7.379172 8.834500 21 C 3.765369 4.952327 6.247537 6.818328 8.231257 22 C 2.473780 3.750893 4.953067 5.467963 6.862562 23 H 2.663085 4.006184 4.971000 5.290844 6.587026 24 H 4.624252 5.881668 7.101214 7.577380 8.945891 25 H 5.375168 6.311105 7.734617 8.461756 9.918205 26 H 4.674544 5.121145 6.565544 7.474807 8.914999 27 H 2.768841 2.795510 4.190787 5.158280 6.559933 28 H 1.090020 2.094779 2.704234 2.954230 4.279882 29 H 2.102759 1.089861 2.166099 3.350942 4.631833 30 H 3.350940 2.166112 1.089866 2.102723 2.769696 6 7 8 9 10 6 C 0.000000 7 C 1.393336 0.000000 8 C 2.416467 1.395803 0.000000 9 C 2.781573 2.413190 1.398733 0.000000 10 C 2.412418 2.789810 2.421695 1.391248 0.000000 11 H 3.402610 3.875948 3.400163 2.143395 1.086371 12 H 3.868725 3.399969 2.158249 1.087183 2.147158 13 H 3.402884 2.158852 1.086588 2.160529 3.405793 14 H 2.150852 1.087099 2.157624 3.401676 3.876885 15 H 1.087910 2.151068 3.400289 3.869481 3.399139 16 H 2.622375 4.013313 4.828510 4.598923 3.457574 17 C 6.862951 8.231589 8.834506 8.210110 6.840889 18 C 7.737967 9.101915 9.657873 8.969348 7.585545 19 C 9.066960 10.441903 11.031672 10.354080 8.969316 20 C 9.611107 10.993557 11.649031 11.031384 9.657531 21 C 8.935828 10.299986 10.993278 10.441315 9.101245 22 C 7.580782 8.935819 9.610795 9.066309 7.737210 23 H 7.213485 8.525410 9.227512 8.755863 7.487112 24 H 9.577225 10.918743 11.647730 11.146567 9.838671 25 H 10.678905 12.063788 12.732910 12.117028 10.742061 26 H 9.797146 11.159322 11.715758 11.004552 9.624245 27 H 7.514245 8.842820 9.327289 8.591215 7.220842 28 H 5.034382 6.363732 6.995475 6.481027 5.185534 29 H 5.765602 7.010639 7.321445 6.477392 5.109165 30 H 4.136451 5.142298 5.146475 4.132043 2.789833 11 12 13 14 15 11 H 0.000000 12 H 2.459069 0.000000 13 H 4.294490 2.489145 0.000000 14 H 4.963010 4.302908 2.490871 0.000000 15 H 4.304498 4.956634 4.299133 2.471741 0.000000 16 H 3.827627 5.559419 5.893787 4.678253 2.348412 17 C 6.559113 8.914458 9.918215 8.946434 6.587755 18 C 7.220463 9.624050 10.742388 9.839536 7.488193 19 C 8.590839 11.004343 12.117307 11.147344 8.756809 20 C 9.326605 11.715279 12.732914 11.648202 9.228103 21 C 8.841784 11.158549 12.063526 10.918951 8.525707 22 C 7.513089 9.796304 10.678616 9.577440 7.213805 23 H 7.341631 9.507386 10.269422 9.124267 6.829460 24 H 9.615167 11.875666 12.701381 11.489595 9.124324 25 H 10.399250 12.795409 13.816764 12.701830 10.269974 26 H 9.205146 11.620715 12.795873 11.876620 9.508509 27 H 6.816346 9.205270 10.399902 9.616388 7.343117 28 H 5.088689 7.255873 8.060072 7.066038 4.802293 29 H 4.638702 7.037257 8.379382 7.892148 5.836828 30 H 2.193672 4.607818 6.161473 6.156529 4.620754 16 17 18 19 20 16 H 0.000000 17 C 4.280008 0.000000 18 C 5.186302 1.409481 0.000000 19 C 6.481594 2.436800 1.391246 0.000000 20 C 6.995487 2.824643 2.421694 1.398732 0.000000 21 C 6.363234 2.441890 2.789803 2.413185 1.395800 22 C 5.033811 1.408029 2.412414 2.781574 2.416472 23 H 4.801161 2.156585 3.399136 3.869485 3.400299 24 H 7.065207 3.421665 3.876879 3.401672 2.157620 25 H 8.060058 3.911228 3.405794 2.160534 1.086588 26 H 7.256738 3.417100 2.147158 1.087182 2.158246 27 H 5.090105 2.165243 1.086372 2.143360 3.400141 28 H 2.610291 2.164318 3.457621 4.598896 4.828368 29 H 3.657117 2.769909 2.789936 4.132321 5.146924 30 H 3.054701 4.631910 5.109151 6.477503 7.321710 21 22 23 24 25 21 C 0.000000 22 C 1.393340 0.000000 23 H 2.151081 1.087913 0.000000 24 H 1.087099 2.150854 2.471755 0.000000 25 H 2.158847 3.402887 4.299142 2.490862 0.000000 26 H 3.399963 3.868725 4.956637 4.302902 2.489149 27 H 3.875944 3.402629 4.304525 4.963007 4.294464 28 H 4.013069 2.622106 2.348008 4.677951 5.893634 29 H 5.142789 4.136854 4.621151 6.157075 6.161955 30 H 7.010959 5.765852 5.837112 7.892539 8.379685 26 27 28 29 30 26 H 0.000000 27 H 2.459018 0.000000 28 H 5.559440 3.827847 0.000000 29 H 4.608014 2.193398 3.054714 0.000000 30 H 7.037312 4.638510 3.657074 2.450737 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3331959 0.1505175 0.1459792 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1921085245 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.001848 -0.002159 -0.003197 Rot= 1.000000 0.000202 -0.000000 -0.000348 Ang= 0.05 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) = -618.109180572 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002218530 0.003389605 -0.000753496 2 6 -0.003756420 -0.012569878 0.000063373 3 6 0.001833352 0.012573124 0.003270742 4 6 -0.000460410 -0.003393221 -0.002289677 5 6 0.000682233 -0.000416930 0.000194236 6 6 -0.000336856 -0.000082823 0.000039910 7 6 0.000069125 -0.000034634 0.000226301 8 6 -0.000157965 -0.000007848 -0.000066293 9 6 0.000222739 0.000080257 -0.000015485 10 6 -0.000107314 0.000159941 -0.000227145 11 1 0.000075626 0.000019271 -0.000109990 12 1 0.000022804 0.000074434 -0.000114545 13 1 -0.000007706 -0.000008660 -0.000004947 14 1 -0.000104660 -0.000076032 0.000081811 15 1 -0.000014550 -0.000103439 0.000096137 16 1 -0.000184051 -0.000615194 -0.000238958 17 6 -0.000514289 0.000421110 -0.000495352 18 6 0.000253177 -0.000153570 -0.000021813 19 6 -0.000095888 -0.000075196 -0.000202706 20 6 0.000139403 0.000005315 0.000105213 21 6 -0.000231378 0.000030635 0.000054877 22 6 0.000130476 0.000079596 0.000312910 23 1 -0.000077189 0.000103746 0.000060623 24 1 -0.000017859 0.000077271 0.000130508 25 1 0.000008071 0.000008856 0.000004613 26 1 0.000086691 -0.000075806 -0.000075550 27 1 0.000056576 -0.000021938 -0.000119720 28 1 0.000299715 0.000614432 0.000039475 29 1 0.000622212 0.002241877 0.000394656 30 1 -0.000654195 -0.002244304 -0.000339709 ------------------------------------------------------------------- Cartesian Forces: Max 0.012573124 RMS 0.002088400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005492898 RMS 0.000719649 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 5 out of 31 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 0.00248 0.01281 0.01402 0.01550 Eigenvalues --- 0.01743 0.01759 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01787 0.01803 0.01850 Eigenvalues --- 0.01924 0.02129 0.02272 0.02576 0.02728 Eigenvalues --- 0.03295 0.12483 0.14388 0.15663 0.15884 Eigenvalues --- 0.15955 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16023 0.16050 Eigenvalues --- 0.18546 0.20778 0.21850 0.21999 0.22000 Eigenvalues --- 0.22004 0.22040 0.22370 0.22815 0.23466 Eigenvalues --- 0.24954 0.25954 0.28555 0.30379 0.32067 Eigenvalues --- 0.34782 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34834 Eigenvalues --- 0.34844 0.34874 0.34952 0.35250 0.38227 Eigenvalues --- 0.38340 0.38567 0.39242 0.40440 0.41654 Eigenvalues --- 0.41789 0.41790 0.41792 0.41815 0.42914 Eigenvalues --- 0.49097 0.63175 0.647591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.50819292D-04 EMin= 2.05018169D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03637416 RMS(Int)= 0.00041140 Iteration 2 RMS(Cart)= 0.00150011 RMS(Int)= 0.00011434 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00011434 Iteration 1 RMS(Cart)= 0.00005289 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00002685 RMS(Int)= 0.00001518 Iteration 3 RMS(Cart)= 0.00001363 RMS(Int)= 0.00001701 Iteration 4 RMS(Cart)= 0.00000692 RMS(Int)= 0.00001811 Iteration 5 RMS(Cart)= 0.00000351 RMS(Int)= 0.00001871 Iteration 6 RMS(Cart)= 0.00000178 RMS(Int)= 0.00001903 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55484 -0.00056 0.00000 -0.00284 -0.00284 2.55199 R2 2.76814 0.00039 0.00000 0.00246 0.00246 2.77060 R3 2.05984 -0.00004 0.00000 -0.00024 -0.00024 2.05960 R4 2.75331 0.00023 0.00000 0.00493 0.00493 2.75824 R5 2.05954 0.00034 0.00000 0.00114 0.00114 2.06068 R6 2.55484 -0.00056 0.00000 -0.00280 -0.00280 2.55203 R7 2.05955 0.00034 0.00000 0.00114 0.00114 2.06068 R8 2.76815 0.00038 0.00000 0.00244 0.00244 2.77059 R9 2.05984 -0.00004 0.00000 -0.00027 -0.00027 2.05957 R10 2.66079 -0.00042 0.00000 -0.00160 -0.00160 2.65919 R11 2.66353 -0.00035 0.00000 -0.00070 -0.00070 2.66283 R12 2.63302 0.00005 0.00000 0.00049 0.00049 2.63352 R13 2.05585 -0.00013 0.00000 -0.00037 -0.00037 2.05548 R14 2.63769 -0.00027 0.00000 -0.00099 -0.00099 2.63670 R15 2.05432 -0.00015 0.00000 -0.00036 -0.00036 2.05396 R16 2.64322 -0.00031 0.00000 -0.00036 -0.00036 2.64286 R17 2.05335 -0.00001 0.00000 -0.00006 -0.00006 2.05329 R18 2.62908 0.00004 0.00000 -0.00017 -0.00017 2.62891 R19 2.05448 -0.00013 0.00000 -0.00036 -0.00036 2.05412 R20 2.05294 -0.00011 0.00000 -0.00031 -0.00031 2.05263 R21 2.66353 -0.00035 0.00000 -0.00075 -0.00075 2.66278 R22 2.66079 -0.00042 0.00000 -0.00156 -0.00156 2.65923 R23 2.62907 0.00004 0.00000 -0.00012 -0.00012 2.62896 R24 2.05295 -0.00011 0.00000 -0.00032 -0.00032 2.05263 R25 2.64322 -0.00031 0.00000 -0.00043 -0.00043 2.64279 R26 2.05448 -0.00013 0.00000 -0.00035 -0.00035 2.05412 R27 2.63768 -0.00027 0.00000 -0.00095 -0.00095 2.63673 R28 2.05335 -0.00001 0.00000 -0.00006 -0.00006 2.05330 R29 2.63303 0.00004 0.00000 0.00043 0.00043 2.63346 R30 2.05432 -0.00015 0.00000 -0.00038 -0.00038 2.05394 R31 2.05586 -0.00013 0.00000 -0.00037 -0.00037 2.05549 A1 2.22042 -0.00003 0.00000 0.00163 0.00162 2.22204 A2 2.05506 -0.00024 0.00000 -0.00397 -0.00398 2.05108 A3 2.00740 0.00029 0.00000 0.00253 0.00252 2.00992 A4 2.18111 -0.00070 0.00000 -0.00572 -0.00624 2.17487 A5 2.06816 0.00164 0.00000 0.01518 0.01469 2.08285 A6 2.02080 -0.00042 0.00000 -0.00038 -0.00092 2.01988 A7 2.18116 -0.00070 0.00000 -0.00574 -0.00627 2.17489 A8 2.02081 -0.00042 0.00000 -0.00028 -0.00083 2.01998 A9 2.06809 0.00165 0.00000 0.01519 0.01469 2.08278 A10 2.22027 -0.00003 0.00000 0.00156 0.00155 2.22182 A11 2.05511 -0.00025 0.00000 -0.00388 -0.00389 2.05122 A12 2.00750 0.00028 0.00000 0.00253 0.00252 2.01002 A13 2.07463 0.00003 0.00000 0.00061 0.00061 2.07524 A14 2.15272 -0.00002 0.00000 -0.00078 -0.00078 2.15194 A15 2.05583 -0.00001 0.00000 0.00017 0.00017 2.05600 A16 2.11721 -0.00000 0.00000 -0.00020 -0.00020 2.11701 A17 2.07676 -0.00003 0.00000 -0.00016 -0.00016 2.07660 A18 2.08920 0.00004 0.00000 0.00037 0.00037 2.08956 A19 2.09583 0.00004 0.00000 0.00027 0.00027 2.09610 A20 2.08994 0.00000 0.00000 -0.00008 -0.00008 2.08986 A21 2.09741 -0.00005 0.00000 -0.00018 -0.00018 2.09723 A22 2.08449 -0.00007 0.00000 -0.00025 -0.00025 2.08424 A23 2.10013 0.00004 0.00000 0.00022 0.00022 2.10035 A24 2.09855 0.00003 0.00000 0.00003 0.00003 2.09858 A25 2.10231 0.00000 0.00000 -0.00010 -0.00010 2.10220 A26 2.09399 -0.00004 0.00000 -0.00030 -0.00030 2.09370 A27 2.08686 0.00004 0.00000 0.00040 0.00040 2.08726 A28 2.11061 0.00004 0.00000 0.00012 0.00012 2.11073 A29 2.09066 -0.00007 0.00000 -0.00083 -0.00083 2.08984 A30 2.08182 0.00003 0.00000 0.00070 0.00070 2.08252 A31 2.15279 -0.00003 0.00000 -0.00079 -0.00079 2.15200 A32 2.07457 0.00003 0.00000 0.00064 0.00064 2.07521 A33 2.05582 -0.00001 0.00000 0.00016 0.00015 2.05598 A34 2.11062 0.00004 0.00000 0.00010 0.00010 2.11073 A35 2.09071 -0.00006 0.00000 -0.00069 -0.00069 2.09002 A36 2.08176 0.00003 0.00000 0.00057 0.00057 2.08233 A37 2.10231 0.00000 0.00000 -0.00007 -0.00008 2.10223 A38 2.08686 0.00004 0.00000 0.00039 0.00039 2.08725 A39 2.09399 -0.00004 0.00000 -0.00031 -0.00031 2.09368 A40 2.08449 -0.00007 0.00000 -0.00024 -0.00024 2.08424 A41 2.09855 0.00003 0.00000 0.00002 0.00002 2.09857 A42 2.10013 0.00004 0.00000 0.00023 0.00023 2.10036 A43 2.09584 0.00004 0.00000 0.00022 0.00022 2.09606 A44 2.09741 -0.00005 0.00000 -0.00009 -0.00009 2.09732 A45 2.08994 0.00001 0.00000 -0.00014 -0.00014 2.08980 A46 2.11721 -0.00000 0.00000 -0.00015 -0.00015 2.11707 A47 2.07675 -0.00003 0.00000 -0.00024 -0.00025 2.07650 A48 2.08921 0.00004 0.00000 0.00039 0.00039 2.08960 D1 3.10184 0.00190 0.00000 0.03051 0.03070 3.13254 D2 0.14131 -0.00168 0.00000 -0.03173 -0.03193 0.10937 D3 -0.01197 0.00147 0.00000 0.02206 0.02226 0.01029 D4 -2.97251 -0.00212 0.00000 -0.04018 -0.04037 -3.01288 D5 0.17658 -0.00018 0.00000 -0.00213 -0.00213 0.17445 D6 -2.96607 -0.00014 0.00000 -0.00015 -0.00016 -2.96623 D7 -2.99214 0.00024 0.00000 0.00604 0.00605 -2.98609 D8 0.14840 0.00028 0.00000 0.00802 0.00802 0.15642 D9 0.83776 -0.00549 0.00000 0.00000 0.00000 0.83776 D10 -2.48055 -0.00181 0.00000 0.06283 0.06271 -2.41784 D11 -2.48050 -0.00180 0.00000 0.06221 0.06209 -2.41841 D12 0.48437 0.00188 0.00000 0.12503 0.12480 0.60917 D13 3.10193 0.00190 0.00000 0.03098 0.03117 3.13309 D14 -0.01177 0.00146 0.00000 0.02150 0.02170 0.00992 D15 0.14143 -0.00168 0.00000 -0.03191 -0.03211 0.10932 D16 -2.97227 -0.00212 0.00000 -0.04139 -0.04158 -3.01385 D17 -2.96462 -0.00014 0.00000 -0.00217 -0.00218 -2.96680 D18 0.17802 -0.00018 0.00000 -0.00192 -0.00193 0.17609 D19 0.14973 0.00027 0.00000 0.00700 0.00701 0.15674 D20 -2.99081 0.00024 0.00000 0.00726 0.00726 -2.98355 D21 3.13067 -0.00006 0.00000 -0.00000 -0.00000 3.13067 D22 -0.00517 -0.00005 0.00000 -0.00088 -0.00088 -0.00604 D23 -0.01191 -0.00002 0.00000 -0.00024 -0.00024 -0.01215 D24 3.13544 -0.00001 0.00000 -0.00112 -0.00112 3.13432 D25 -3.12875 0.00004 0.00000 -0.00047 -0.00047 -3.12921 D26 0.02722 0.00006 0.00000 0.00021 0.00021 0.02743 D27 0.01388 0.00001 0.00000 -0.00022 -0.00022 0.01367 D28 -3.11333 0.00002 0.00000 0.00046 0.00046 -3.11287 D29 0.00298 0.00002 0.00000 0.00029 0.00029 0.00327 D30 -3.13916 0.00001 0.00000 -0.00025 -0.00025 -3.13940 D31 3.13878 0.00001 0.00000 0.00117 0.00117 3.13995 D32 -0.00336 -0.00000 0.00000 0.00063 0.00063 -0.00272 D33 0.00432 -0.00001 0.00000 0.00012 0.00012 0.00444 D34 3.13928 -0.00001 0.00000 0.00008 0.00008 3.13935 D35 -3.13673 0.00001 0.00000 0.00066 0.00066 -3.13607 D36 -0.00177 0.00000 0.00000 0.00062 0.00062 -0.00116 D37 -0.00232 -0.00001 0.00000 -0.00058 -0.00058 -0.00290 D38 3.13089 -0.00001 0.00000 0.00003 0.00003 3.13092 D39 -3.13729 -0.00000 0.00000 -0.00053 -0.00053 -3.13782 D40 -0.00408 0.00000 0.00000 0.00008 0.00008 -0.00400 D41 -0.00700 0.00001 0.00000 0.00063 0.00063 -0.00637 D42 3.12029 -0.00001 0.00000 -0.00006 -0.00006 3.12023 D43 -3.14024 0.00001 0.00000 0.00003 0.00003 -3.14022 D44 -0.01295 -0.00001 0.00000 -0.00066 -0.00066 -0.01361 D45 -3.12891 0.00004 0.00000 0.00006 0.00006 -3.12885 D46 0.02704 0.00006 0.00000 0.00128 0.00128 0.02831 D47 0.01373 0.00001 0.00000 -0.00189 -0.00189 0.01184 D48 -3.11351 0.00002 0.00000 -0.00068 -0.00068 -3.11419 D49 3.13084 -0.00006 0.00000 -0.00073 -0.00073 3.13011 D50 -0.00505 -0.00005 0.00000 -0.00157 -0.00158 -0.00663 D51 -0.01175 -0.00002 0.00000 0.00113 0.00113 -0.01062 D52 3.13554 -0.00001 0.00000 0.00029 0.00029 3.13583 D53 -0.00694 0.00001 0.00000 0.00149 0.00149 -0.00545 D54 -3.14019 0.00001 0.00000 0.00076 0.00076 -3.13942 D55 3.12037 -0.00001 0.00000 0.00027 0.00027 3.12064 D56 -0.01288 -0.00001 0.00000 -0.00045 -0.00045 -0.01333 D57 -0.00228 -0.00001 0.00000 -0.00026 -0.00026 -0.00254 D58 -3.13731 -0.00000 0.00000 -0.00081 -0.00081 -3.13812 D59 3.13093 -0.00000 0.00000 0.00047 0.00047 3.13141 D60 -0.00410 0.00000 0.00000 -0.00008 -0.00008 -0.00418 D61 0.00427 -0.00001 0.00000 -0.00050 -0.00050 0.00377 D62 -3.13682 0.00001 0.00000 0.00015 0.00015 -3.13667 D63 3.13930 -0.00001 0.00000 0.00005 0.00005 3.13935 D64 -0.00179 0.00000 0.00000 0.00070 0.00070 -0.00109 D65 0.00292 0.00002 0.00000 0.00005 0.00005 0.00297 D66 3.13877 0.00001 0.00000 0.00089 0.00089 3.13966 D67 -3.13917 0.00001 0.00000 -0.00060 -0.00060 -3.13978 D68 -0.00332 -0.00000 0.00000 0.00024 0.00024 -0.00308 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.103014 0.001800 NO RMS Displacement 0.037457 0.001200 NO Predicted change in Energy=-2.867825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169785 -0.270345 0.063464 2 6 0 0.028516 0.087803 1.350375 3 6 0 1.283602 -0.085200 2.075117 4 6 0 2.497391 0.272585 1.603421 5 6 0 3.789896 0.135765 2.281847 6 6 0 4.921204 0.757513 1.721726 7 6 0 6.171285 0.670710 2.331543 8 6 0 6.322225 -0.046041 3.519099 9 6 0 5.210955 -0.678410 4.085767 10 6 0 3.963785 -0.592801 3.475388 11 1 0 3.117266 -1.107639 3.920576 12 1 0 5.320544 -1.247421 5.005424 13 1 0 7.295467 -0.118033 3.996823 14 1 0 7.027817 1.162561 1.877890 15 1 0 4.810153 1.319147 0.796873 16 1 0 2.538806 0.730630 0.615336 17 6 0 -1.403495 -0.134276 -0.716919 18 6 0 -2.525185 0.592322 -0.270394 19 6 0 -3.677367 0.676872 -1.045456 20 6 0 -3.741529 0.044493 -2.291166 21 6 0 -2.637038 -0.671611 -2.753937 22 6 0 -1.483802 -0.757044 -1.976259 23 1 0 -0.626949 -1.318379 -2.342096 24 1 0 -2.671980 -1.163968 -3.722294 25 1 0 -4.641974 0.115447 -2.895128 26 1 0 -4.529224 1.244994 -0.680577 27 1 0 -2.488404 1.106934 0.685464 28 1 0 0.665190 -0.729011 -0.465980 29 1 0 -0.816970 0.436341 1.944334 30 1 0 1.191938 -0.433936 3.104243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350456 0.000000 3 C 2.488646 1.459597 0.000000 4 C 3.127310 2.488679 1.350478 0.000000 5 C 4.556888 3.875297 2.524495 1.466135 0.000000 6 C 5.452017 4.952253 3.750627 2.474676 1.407183 7 C 6.799921 6.247886 4.952433 3.766452 2.441238 8 C 7.357847 6.658232 5.241597 4.289603 2.824276 9 C 6.730364 5.909918 4.451822 3.798666 2.436476 10 C 5.369507 4.523854 3.066236 2.530507 1.409108 11 H 5.136446 4.192302 2.795251 2.767394 2.164236 12 H 7.451265 6.568696 5.121949 4.674851 3.416717 13 H 8.439461 7.736578 6.311621 5.376103 3.910829 14 H 7.559817 7.100957 5.881481 4.625165 3.420763 15 H 5.278651 4.968564 4.005329 2.663584 2.155566 16 H 2.939894 2.693523 2.090952 1.089878 2.167107 17 C 1.466136 2.524615 3.875354 4.557020 6.003069 18 C 2.530527 3.066401 4.524082 5.370259 6.826612 19 C 3.798691 4.452030 5.910156 6.731094 8.192909 20 C 4.289611 5.241749 6.658317 7.358258 8.811535 21 C 3.766444 4.952501 6.247804 6.800032 8.204661 22 C 2.474669 3.750649 4.952126 5.451986 6.836701 23 H 2.663474 4.005161 4.968169 5.278235 6.557736 24 H 4.625096 5.881461 7.100729 7.559718 8.915990 25 H 5.376112 6.311777 7.736669 8.439915 9.894338 26 H 4.674886 5.122192 6.569034 7.452217 8.900231 27 H 2.767630 2.795643 4.192893 5.137795 6.550471 28 H 1.089893 2.090856 2.693343 2.939826 4.249963 29 H 2.110906 1.090465 2.168297 3.335870 4.628983 30 H 3.335774 2.168367 1.090467 2.110887 2.783932 6 7 8 9 10 6 C 0.000000 7 C 1.393597 0.000000 8 C 2.416425 1.395280 0.000000 9 C 2.781101 2.412397 1.398543 0.000000 10 C 2.411500 2.788888 2.421383 1.391159 0.000000 11 H 3.401166 3.874866 3.399991 2.143609 1.086207 12 H 3.868063 3.398916 2.157740 1.086992 2.147168 13 H 3.402907 2.158486 1.086556 2.160352 3.405496 14 H 2.150876 1.086907 2.156884 3.400718 3.875769 15 H 1.087712 2.151362 3.400090 3.868811 3.397989 16 H 2.626907 4.017942 4.832113 4.601051 3.458603 17 C 6.836966 8.204780 8.811265 8.192242 6.825935 18 C 7.710028 9.077709 9.645954 8.968766 7.585653 19 C 9.033229 10.411536 11.015879 10.352222 8.968685 20 C 9.573643 10.955613 11.620952 11.015209 9.645266 21 C 8.899493 10.259165 10.954940 10.410216 9.076430 22 C 7.549376 8.899213 9.572802 9.031839 7.708673 23 H 7.183730 8.486186 9.179513 8.706785 7.446101 24 H 9.538653 10.872825 11.601003 11.105956 9.806439 25 H 10.638701 12.023018 12.703623 12.101377 10.730526 26 H 9.763160 11.131197 11.707177 11.013111 9.632276 27 H 7.489875 8.825536 9.326630 8.604049 7.232118 28 H 5.010935 6.332648 6.953369 6.433113 5.141368 29 H 5.751465 7.002897 7.326711 6.493404 5.124343 30 H 4.151907 5.158604 5.161628 4.144352 2.801093 11 12 13 14 15 11 H 0.000000 12 H 2.459851 0.000000 13 H 4.294473 2.488597 0.000000 14 H 4.961732 4.301658 2.490268 0.000000 15 H 4.302637 4.955772 4.299064 2.472074 0.000000 16 H 3.826025 5.560902 5.897500 4.683143 2.353365 17 C 6.549128 8.899270 9.894017 8.916381 6.558463 18 C 7.231276 9.631945 10.731214 9.808167 7.448122 19 C 8.603080 11.012650 12.102047 11.107781 8.708886 20 C 9.325032 11.706000 12.703562 11.602151 9.181067 21 C 8.823336 11.129347 12.022224 10.873244 8.487168 22 C 7.487684 9.761327 10.637745 9.538711 7.184337 23 H 7.299631 9.453240 10.217015 9.086186 6.809680 24 H 9.588119 11.834715 12.650247 11.439443 9.086862 25 H 10.399787 12.787803 13.786080 12.651568 10.218731 26 H 9.228992 11.643052 12.789028 11.837134 9.455809 27 H 6.840601 9.229557 10.401432 9.590800 7.302492 28 H 5.039634 7.202592 8.015640 7.039516 4.792751 29 H 4.665579 7.062182 8.386399 7.878610 5.810382 30 H 2.197080 4.617535 6.176533 6.173348 4.635594 16 17 18 19 20 16 H 0.000000 17 C 4.250260 0.000000 18 C 5.142728 1.409083 0.000000 19 C 6.434433 2.436470 1.391184 0.000000 20 C 6.954218 2.824290 2.421390 1.398505 0.000000 21 C 6.333060 2.441270 2.788911 2.412385 1.395300 22 C 5.011079 1.407205 2.411481 2.781049 2.416393 23 H 4.792374 2.155533 3.397944 3.868766 3.400091 24 H 7.039662 3.420760 3.875786 3.400729 2.156951 25 H 8.016571 3.910844 3.405501 2.160313 1.086557 26 H 7.204235 3.416707 2.147185 1.086996 2.157699 27 H 5.041762 2.164325 1.086205 2.143517 3.399916 28 H 2.609642 2.167058 3.458708 4.601097 4.832058 29 H 3.621336 2.784220 2.801311 4.144703 5.161981 30 H 3.060216 4.628969 5.124293 6.493383 7.326556 21 22 23 24 25 21 C 0.000000 22 C 1.393569 0.000000 23 H 2.151367 1.087718 0.000000 24 H 1.086900 2.150812 2.472033 0.000000 25 H 2.158510 3.402883 4.299085 2.490378 0.000000 26 H 3.398907 3.868015 4.955732 4.301686 2.488539 27 H 3.874893 3.401236 4.302705 4.961756 4.294362 28 H 4.017804 2.626765 2.353038 4.682892 5.897445 29 H 5.158871 4.152093 4.635583 6.173550 6.176894 30 H 7.002558 5.751129 5.809750 7.878098 8.386227 26 27 28 29 30 26 H 0.000000 27 H 2.459689 0.000000 28 H 5.560996 3.826443 0.000000 29 H 4.617889 2.197303 3.060139 0.000000 30 H 7.062249 4.665800 3.620914 2.477597 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3004750 0.1511669 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 873.6774591650 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001361 -0.000652 0.002397 Rot= 1.000000 0.000098 0.000003 -0.000125 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.109469378 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354592 0.003549705 -0.001029306 2 6 -0.001914563 -0.007572437 0.000724167 3 6 0.000366952 0.007564861 0.001977904 4 6 0.000187018 -0.003591960 -0.001651397 5 6 0.000065522 -0.000179381 0.000221181 6 6 -0.000017502 0.000006493 -0.000039307 7 6 0.000009036 0.000087614 -0.000141341 8 6 -0.000107983 -0.000086926 0.000097790 9 6 0.000159819 0.000056832 0.000076765 10 6 -0.000190308 0.000088137 -0.000223283 11 1 0.000015739 -0.000001500 0.000046016 12 1 -0.000010656 -0.000015690 -0.000006435 13 1 0.000017755 -0.000007775 0.000000034 14 1 -0.000008396 0.000004159 0.000008959 15 1 0.000023288 0.000035373 0.000011340 16 1 0.000042798 -0.000071726 -0.000009930 17 6 -0.000306979 0.000005071 0.000155286 18 6 0.000295985 0.000021196 -0.000004206 19 6 -0.000137057 -0.000048077 -0.000076335 20 6 -0.000035288 0.000045052 0.000125184 21 6 0.000110003 -0.000068063 -0.000078246 22 6 0.000095405 0.000037980 -0.000006909 23 1 -0.000019256 -0.000018326 -0.000028477 24 1 -0.000013504 -0.000006450 0.000009094 25 1 -0.000004060 0.000014717 -0.000021091 26 1 0.000008511 0.000004785 0.000012044 27 1 -0.000026850 0.000003855 0.000009921 28 1 -0.000009654 0.000112593 -0.000056459 29 1 -0.000015265 0.000190734 -0.000080598 30 1 0.000064901 -0.000160846 -0.000022365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007572437 RMS 0.001310760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004146069 RMS 0.000490634 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 5 out of 31 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= -2.89D-04 DEPred=-2.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.5579D+00 5.4101D-01 Trust test= 1.01D+00 RLast= 1.80D-01 DXMaxT set to 9.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00248 0.01281 0.01386 0.01549 Eigenvalues --- 0.01743 0.01759 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01785 0.01800 0.01833 Eigenvalues --- 0.01918 0.02115 0.02268 0.02563 0.02744 Eigenvalues --- 0.03295 0.12694 0.14390 0.15670 0.15942 Eigenvalues --- 0.15956 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16022 0.16052 Eigenvalues --- 0.18431 0.20779 0.21858 0.21999 0.22000 Eigenvalues --- 0.22004 0.22017 0.22370 0.22829 0.23467 Eigenvalues --- 0.24954 0.25954 0.28555 0.30412 0.32074 Eigenvalues --- 0.34776 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34818 0.34834 Eigenvalues --- 0.34843 0.34868 0.34957 0.35254 0.38225 Eigenvalues --- 0.38338 0.38567 0.39246 0.40425 0.41673 Eigenvalues --- 0.41789 0.41790 0.41792 0.41817 0.42916 Eigenvalues --- 0.49120 0.63132 0.647591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.89682989D-06 EMin= 2.04948554D-03 Quartic linear search produced a step of 0.04870. Iteration 1 RMS(Cart)= 0.00228807 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55199 -0.00022 -0.00014 -0.00036 -0.00050 2.55149 R2 2.77060 -0.00002 0.00012 0.00012 0.00024 2.77084 R3 2.05960 -0.00003 -0.00001 -0.00014 -0.00015 2.05945 R4 2.75824 0.00026 0.00024 0.00089 0.00113 2.75937 R5 2.06068 0.00003 0.00006 -0.00002 0.00004 2.06072 R6 2.55203 -0.00024 -0.00014 -0.00041 -0.00054 2.55149 R7 2.06068 0.00002 0.00006 -0.00002 0.00004 2.06072 R8 2.77059 -0.00001 0.00012 0.00015 0.00027 2.77086 R9 2.05957 -0.00002 -0.00001 -0.00011 -0.00012 2.05945 R10 2.65919 0.00004 -0.00008 0.00009 0.00001 2.65920 R11 2.66283 -0.00016 -0.00003 -0.00047 -0.00050 2.66233 R12 2.63352 -0.00004 0.00002 -0.00008 -0.00006 2.63346 R13 2.05548 0.00001 -0.00002 0.00002 0.00000 2.05548 R14 2.63670 0.00012 -0.00005 0.00030 0.00025 2.63695 R15 2.05396 -0.00001 -0.00002 -0.00002 -0.00004 2.05392 R16 2.64286 -0.00006 -0.00002 -0.00017 -0.00019 2.64267 R17 2.05329 0.00002 -0.00000 0.00005 0.00005 2.05334 R18 2.62891 0.00011 -0.00001 0.00030 0.00030 2.62921 R19 2.05412 0.00000 -0.00002 0.00001 -0.00001 2.05411 R20 2.05263 0.00001 -0.00002 0.00000 -0.00001 2.05262 R21 2.66278 -0.00015 -0.00004 -0.00044 -0.00048 2.66230 R22 2.65923 0.00003 -0.00008 0.00006 -0.00002 2.65921 R23 2.62896 0.00009 -0.00001 0.00027 0.00026 2.62922 R24 2.05263 0.00001 -0.00002 0.00000 -0.00001 2.05262 R25 2.64279 -0.00004 -0.00002 -0.00010 -0.00013 2.64267 R26 2.05412 -0.00000 -0.00002 0.00001 -0.00001 2.05411 R27 2.63673 0.00011 -0.00005 0.00027 0.00022 2.63696 R28 2.05330 0.00002 -0.00000 0.00005 0.00005 2.05335 R29 2.63346 -0.00002 0.00002 -0.00004 -0.00002 2.63345 R30 2.05394 -0.00000 -0.00002 -0.00001 -0.00002 2.05392 R31 2.05549 0.00000 -0.00002 0.00001 -0.00001 2.05548 A1 2.22204 -0.00015 0.00008 -0.00074 -0.00067 2.22137 A2 2.05108 0.00012 -0.00019 0.00097 0.00078 2.05185 A3 2.00992 0.00003 0.00012 -0.00021 -0.00009 2.00983 A4 2.17487 0.00002 -0.00030 0.00006 -0.00027 2.17460 A5 2.08285 0.00016 0.00072 -0.00062 0.00006 2.08291 A6 2.01988 0.00002 -0.00004 0.00067 0.00060 2.02047 A7 2.17489 0.00003 -0.00031 0.00004 -0.00029 2.17460 A8 2.01998 0.00001 -0.00004 0.00058 0.00051 2.02049 A9 2.08278 0.00017 0.00072 -0.00063 0.00006 2.08285 A10 2.22182 -0.00012 0.00008 -0.00062 -0.00054 2.22127 A11 2.05122 0.00009 -0.00019 0.00084 0.00065 2.05187 A12 2.01002 0.00002 0.00012 -0.00024 -0.00012 2.00990 A13 2.07524 -0.00007 0.00003 -0.00053 -0.00051 2.07474 A14 2.15194 -0.00001 -0.00004 0.00018 0.00014 2.15208 A15 2.05600 0.00008 0.00001 0.00036 0.00037 2.05637 A16 2.11701 -0.00002 -0.00001 -0.00008 -0.00009 2.11692 A17 2.07660 0.00004 -0.00001 0.00030 0.00029 2.07689 A18 2.08956 -0.00002 0.00002 -0.00022 -0.00021 2.08936 A19 2.09610 -0.00004 0.00001 -0.00022 -0.00020 2.09589 A20 2.08986 0.00002 -0.00000 0.00015 0.00014 2.09000 A21 2.09723 0.00002 -0.00001 0.00007 0.00006 2.09729 A22 2.08424 0.00003 -0.00001 0.00019 0.00018 2.08442 A23 2.10035 -0.00002 0.00001 -0.00013 -0.00012 2.10022 A24 2.09858 -0.00001 0.00000 -0.00005 -0.00005 2.09853 A25 2.10220 -0.00002 -0.00000 -0.00005 -0.00005 2.10215 A26 2.09370 0.00002 -0.00001 0.00012 0.00011 2.09381 A27 2.08726 -0.00001 0.00002 -0.00008 -0.00006 2.08720 A28 2.11073 -0.00003 0.00001 -0.00019 -0.00019 2.11055 A29 2.08984 0.00006 -0.00004 0.00055 0.00051 2.09035 A30 2.08252 -0.00003 0.00003 -0.00035 -0.00031 2.08220 A31 2.15200 -0.00001 -0.00004 0.00017 0.00014 2.15214 A32 2.07521 -0.00007 0.00003 -0.00056 -0.00053 2.07468 A33 2.05598 0.00009 0.00001 0.00039 0.00039 2.05637 A34 2.11073 -0.00003 0.00000 -0.00020 -0.00019 2.11053 A35 2.09002 0.00004 -0.00003 0.00043 0.00039 2.09042 A36 2.08233 -0.00001 0.00003 -0.00021 -0.00018 2.08215 A37 2.10223 -0.00002 -0.00000 -0.00007 -0.00008 2.10215 A38 2.08725 -0.00001 0.00002 -0.00007 -0.00006 2.08719 A39 2.09368 0.00003 -0.00001 0.00014 0.00013 2.09381 A40 2.08424 0.00003 -0.00001 0.00019 0.00018 2.08442 A41 2.09857 -0.00001 0.00000 -0.00004 -0.00004 2.09853 A42 2.10036 -0.00002 0.00001 -0.00015 -0.00014 2.10021 A43 2.09606 -0.00004 0.00001 -0.00019 -0.00018 2.09588 A44 2.09732 0.00001 -0.00000 -0.00001 -0.00002 2.09730 A45 2.08980 0.00003 -0.00001 0.00020 0.00020 2.09000 A46 2.11707 -0.00003 -0.00001 -0.00014 -0.00014 2.11692 A47 2.07650 0.00005 -0.00001 0.00038 0.00036 2.07687 A48 2.08960 -0.00002 0.00002 -0.00024 -0.00022 2.08938 D1 3.13254 0.00102 0.00150 -0.00176 -0.00025 3.13229 D2 0.10937 -0.00113 -0.00156 -0.00289 -0.00445 0.10492 D3 0.01029 0.00099 0.00108 -0.00271 -0.00162 0.00867 D4 -3.01288 -0.00117 -0.00197 -0.00384 -0.00582 -3.01870 D5 0.17445 -0.00000 -0.00010 0.00107 0.00097 0.17542 D6 -2.96623 -0.00002 -0.00001 -0.00093 -0.00094 -2.96717 D7 -2.98609 0.00003 0.00029 0.00202 0.00231 -2.98378 D8 0.15642 0.00001 0.00039 0.00001 0.00040 0.15682 D9 0.83776 -0.00415 0.00000 0.00000 -0.00000 0.83776 D10 -2.41784 -0.00207 0.00305 -0.00011 0.00294 -2.41491 D11 -2.41841 -0.00205 0.00302 0.00102 0.00403 -2.41438 D12 0.60917 0.00003 0.00608 0.00090 0.00697 0.61614 D13 3.13309 0.00101 0.00152 -0.00299 -0.00146 3.13163 D14 0.00992 0.00100 0.00106 -0.00213 -0.00107 0.00886 D15 0.10932 -0.00113 -0.00156 -0.00295 -0.00452 0.10480 D16 -3.01385 -0.00113 -0.00202 -0.00209 -0.00413 -3.01797 D17 -2.96680 0.00002 -0.00011 0.00119 0.00109 -2.96571 D18 0.17609 -0.00001 -0.00009 -0.00129 -0.00139 0.17471 D19 0.15674 0.00002 0.00034 0.00037 0.00071 0.15745 D20 -2.98355 -0.00001 0.00035 -0.00212 -0.00176 -2.98531 D21 3.13067 -0.00002 -0.00000 -0.00140 -0.00140 3.12927 D22 -0.00604 -0.00000 -0.00004 -0.00050 -0.00054 -0.00659 D23 -0.01215 0.00001 -0.00001 0.00095 0.00094 -0.01121 D24 3.13432 0.00003 -0.00005 0.00185 0.00179 3.13611 D25 -3.12921 0.00002 -0.00002 0.00170 0.00167 -3.12754 D26 0.02743 0.00001 0.00001 0.00070 0.00071 0.02815 D27 0.01367 -0.00001 -0.00001 -0.00077 -0.00078 0.01289 D28 -3.11287 -0.00002 0.00002 -0.00176 -0.00174 -3.11461 D29 0.00327 -0.00000 0.00001 -0.00027 -0.00026 0.00301 D30 -3.13940 0.00000 -0.00001 0.00020 0.00019 -3.13922 D31 3.13995 -0.00002 0.00006 -0.00118 -0.00112 3.13883 D32 -0.00272 -0.00001 0.00003 -0.00070 -0.00067 -0.00340 D33 0.00444 -0.00001 0.00001 -0.00062 -0.00061 0.00383 D34 3.13935 -0.00000 0.00000 -0.00003 -0.00003 3.13932 D35 -3.13607 -0.00002 0.00003 -0.00109 -0.00106 -3.13713 D36 -0.00116 -0.00001 0.00003 -0.00051 -0.00048 -0.00164 D37 -0.00290 0.00001 -0.00003 0.00080 0.00077 -0.00213 D38 3.13092 0.00000 0.00000 0.00047 0.00047 3.13139 D39 -3.13782 0.00001 -0.00003 0.00022 0.00019 -3.13763 D40 -0.00400 -0.00000 0.00000 -0.00011 -0.00011 -0.00411 D41 -0.00637 -0.00000 0.00003 -0.00010 -0.00007 -0.00643 D42 3.12023 0.00001 -0.00000 0.00090 0.00090 3.12113 D43 -3.14022 0.00001 0.00000 0.00023 0.00023 -3.13999 D44 -0.01361 0.00002 -0.00003 0.00122 0.00119 -0.01242 D45 -3.12885 0.00001 0.00000 0.00034 0.00035 -3.12850 D46 0.02831 -0.00001 0.00006 -0.00157 -0.00151 0.02680 D47 0.01184 0.00004 -0.00009 0.00233 0.00224 0.01407 D48 -3.11419 0.00001 -0.00003 0.00041 0.00038 -3.11381 D49 3.13011 -0.00000 -0.00004 0.00019 0.00015 3.13025 D50 -0.00663 0.00001 -0.00008 0.00112 0.00104 -0.00558 D51 -0.01062 -0.00002 0.00006 -0.00171 -0.00165 -0.01228 D52 3.13583 -0.00001 0.00001 -0.00078 -0.00076 3.13507 D53 -0.00545 -0.00003 0.00007 -0.00158 -0.00151 -0.00697 D54 -3.13942 -0.00001 0.00004 -0.00111 -0.00107 -3.14050 D55 3.12064 0.00000 0.00001 0.00033 0.00034 3.12098 D56 -0.01333 0.00001 -0.00002 0.00080 0.00078 -0.01255 D57 -0.00254 0.00000 -0.00001 0.00015 0.00013 -0.00240 D58 -3.13812 0.00001 -0.00004 0.00072 0.00068 -3.13744 D59 3.13141 -0.00001 0.00002 -0.00033 -0.00031 3.13110 D60 -0.00418 0.00000 -0.00000 0.00024 0.00024 -0.00394 D61 0.00377 0.00001 -0.00002 0.00047 0.00045 0.00422 D62 -3.13667 -0.00000 0.00001 -0.00007 -0.00006 -3.13673 D63 3.13935 -0.00000 0.00000 -0.00010 -0.00010 3.13925 D64 -0.00109 -0.00001 0.00003 -0.00065 -0.00061 -0.00170 D65 0.00297 0.00000 0.00000 0.00033 0.00034 0.00330 D66 3.13966 -0.00001 0.00004 -0.00060 -0.00056 3.13910 D67 -3.13978 0.00001 -0.00003 0.00087 0.00084 -3.13893 D68 -0.00308 -0.00000 0.00001 -0.00006 -0.00005 -0.00313 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.010958 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-2.679884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169605 -0.271725 0.062683 2 6 0 0.028832 0.085939 1.349430 3 6 0 1.284553 -0.087964 2.074060 4 6 0 2.497951 0.269473 1.601920 5 6 0 3.790345 0.133213 2.280980 6 6 0 4.921222 0.755735 1.720835 7 6 0 6.170942 0.671195 2.331636 8 6 0 6.321585 -0.043839 3.520423 9 6 0 5.210531 -0.675975 4.087527 10 6 0 3.963638 -0.592711 3.475904 11 1 0 3.117236 -1.106777 3.922189 12 1 0 5.319870 -1.243219 5.008301 13 1 0 7.294566 -0.114141 3.998993 14 1 0 7.027233 1.163651 1.878231 15 1 0 4.810199 1.316859 0.795668 16 1 0 2.539803 0.726910 0.613643 17 6 0 -1.403925 -0.134842 -0.716833 18 6 0 -2.524531 0.592681 -0.269894 19 6 0 -3.677321 0.677377 -1.044283 20 6 0 -3.741987 0.045645 -2.290221 21 6 0 -2.637639 -0.670170 -2.754136 22 6 0 -1.484214 -0.756261 -1.976829 23 1 0 -0.627762 -1.317766 -2.343335 24 1 0 -2.673193 -1.162019 -3.722715 25 1 0 -4.642592 0.117213 -2.893921 26 1 0 -4.528908 1.245450 -0.678716 27 1 0 -2.487588 1.106587 0.686329 28 1 0 0.665119 -0.729191 -0.468028 29 1 0 -0.815734 0.438407 1.942417 30 1 0 1.193715 -0.439735 3.102246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350193 0.000000 3 C 2.488772 1.460194 0.000000 4 C 3.126980 2.488772 1.350190 0.000000 5 C 4.556975 3.875435 2.524030 1.466278 0.000000 6 C 5.451758 4.951974 3.749927 2.474436 1.407188 7 C 6.799984 6.247620 4.951713 3.766261 2.441154 8 C 7.358223 6.657987 5.240763 4.289405 2.823959 9 C 6.731171 5.909966 4.451192 3.798711 2.436252 10 C 5.369992 4.523843 3.065523 2.530497 1.408843 11 H 5.137745 4.192839 2.795047 2.767892 2.164305 12 H 7.452334 6.568795 5.121344 4.674922 3.416473 13 H 8.439977 7.736349 6.310808 5.375930 3.910539 14 H 7.559828 7.100613 5.880753 4.624964 3.420739 15 H 5.278193 4.968228 4.004747 2.663372 2.155753 16 H 2.939681 2.693919 2.091050 1.089812 2.167105 17 C 1.466263 2.524080 3.875461 4.556833 6.003264 18 C 2.530510 3.065723 4.523994 5.369681 6.826106 19 C 3.798715 4.451431 5.910162 6.730733 8.192651 20 C 4.289381 5.240970 6.658146 7.357696 8.811332 21 C 3.766220 4.951871 6.247722 6.799444 8.204681 22 C 2.474384 3.750014 4.952009 5.451350 6.836744 23 H 2.663274 4.004749 4.968173 5.277731 6.558147 24 H 4.624911 5.880901 7.100700 7.559209 8.916238 25 H 5.375908 6.311039 7.736536 8.439379 9.894154 26 H 4.674934 5.121605 6.569026 7.451884 8.899822 27 H 2.767982 2.795317 4.193066 5.137575 6.550024 28 H 1.089813 2.091041 2.693898 2.939607 4.250626 29 H 2.110728 1.090486 2.169240 3.335414 4.628578 30 H 3.335538 2.169251 1.090486 2.110684 2.783026 6 7 8 9 10 6 C 0.000000 7 C 1.393565 0.000000 8 C 2.416372 1.395414 0.000000 9 C 2.781137 2.412552 1.398442 0.000000 10 C 2.411544 2.789086 2.421396 1.391316 0.000000 11 H 3.401363 3.875069 3.399868 2.143551 1.086199 12 H 3.868096 3.399094 2.157713 1.086989 2.147269 13 H 3.402859 2.158556 1.086583 2.160253 3.405544 14 H 2.150919 1.086888 2.157028 3.400826 3.875950 15 H 1.087713 2.151209 3.400011 3.868848 3.398057 16 H 2.626378 4.017433 4.831697 4.600950 3.458503 17 C 6.836874 8.204966 8.811704 8.193030 6.826377 18 C 7.709009 9.076638 9.644969 8.968154 7.585017 19 C 9.032550 10.410819 11.015208 10.351858 8.968248 20 C 9.573086 10.955320 11.620975 11.015625 9.645328 21 C 8.899154 10.259407 10.955824 10.411636 9.077238 22 C 7.549070 8.899545 9.573809 9.033409 7.709613 23 H 7.183878 8.487267 9.181502 8.709394 7.447832 24 H 9.538614 10.873571 11.602560 11.108070 9.807739 25 H 10.638149 12.022722 12.703658 12.101810 10.730604 26 H 9.762306 11.130084 11.705905 11.012067 9.631357 27 H 7.488910 8.824213 9.325079 8.602716 7.231021 28 H 5.011042 6.333505 6.955074 6.435580 5.143292 29 H 5.749996 7.001380 7.325571 6.493013 5.124176 30 H 4.151114 5.157595 5.160102 4.142632 2.799195 11 12 13 14 15 11 H 0.000000 12 H 2.459644 0.000000 13 H 4.294334 2.488562 0.000000 14 H 4.961923 4.301796 2.490352 0.000000 15 H 4.302937 4.955808 4.298968 2.471973 0.000000 16 H 3.826527 5.560863 5.897095 4.682622 2.352844 17 C 6.550273 8.900285 9.894604 8.916550 6.558235 18 C 7.231269 9.631432 10.730221 9.806969 7.447021 19 C 8.603201 11.012352 12.101381 11.106981 8.708178 20 C 9.325827 11.706701 12.703749 11.601811 9.180337 21 C 8.825108 11.131296 12.023419 10.873430 8.486442 22 C 7.489634 9.763438 10.639066 9.538987 7.183607 23 H 7.302487 9.456555 10.219448 9.087244 6.809260 24 H 9.590447 11.837494 12.652234 11.440174 9.086351 25 H 10.400598 12.788531 13.786280 12.651216 10.217998 26 H 9.228478 11.641909 12.787649 11.835922 9.455043 27 H 6.839871 9.228078 10.399733 9.589354 7.301635 28 H 5.042763 7.205631 8.017614 7.040190 4.792175 29 H 4.666406 7.062092 8.385212 7.876689 5.808428 30 H 2.194808 4.615602 6.174993 6.172438 4.635178 16 17 18 19 20 16 H 0.000000 17 C 4.250385 0.000000 18 C 5.142580 1.408830 0.000000 19 C 6.434579 2.436237 1.391322 0.000000 20 C 6.953951 2.823944 2.421399 1.398438 0.000000 21 C 6.332430 2.441153 2.789094 2.412554 1.395418 22 C 5.010295 1.407195 2.411541 2.781129 2.416362 23 H 4.791439 2.155747 3.398043 3.868843 3.400015 24 H 7.038990 3.420739 3.875957 3.400830 2.157037 25 H 8.016329 3.910525 3.405550 2.160253 1.086584 26 H 7.204564 3.416456 2.147270 1.086989 2.157713 27 H 5.042232 2.164332 1.086198 2.143526 3.399848 28 H 2.608579 2.167048 3.458391 4.600792 4.831494 29 H 3.620567 2.783199 2.799662 4.143207 5.160663 30 H 3.060417 4.628829 5.124701 6.493739 7.326353 21 22 23 24 25 21 C 0.000000 22 C 1.393559 0.000000 23 H 2.151219 1.087716 0.000000 24 H 1.086888 2.150913 2.471990 0.000000 25 H 2.158552 3.402847 4.298973 2.490354 0.000000 26 H 3.399097 3.868088 4.955802 4.301803 2.488569 27 H 3.875071 3.401378 4.302941 4.961924 4.294309 28 H 4.017210 2.626184 2.352602 4.682376 5.896876 29 H 5.158090 4.151456 4.635423 6.172944 6.175612 30 H 7.002113 5.750521 5.808878 7.877484 8.386101 26 27 28 29 30 26 H 0.000000 27 H 2.459596 0.000000 28 H 5.560711 3.826511 0.000000 29 H 4.616202 2.195295 3.060467 0.000000 30 H 7.062856 4.666880 3.620781 2.480771 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3016042 0.1511710 0.1467543 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6972155565 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000037 -0.000296 -0.000018 Rot= 1.000000 -0.000045 -0.000004 -0.000011 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) = -618.109471744 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177138 0.003607417 -0.001117667 2 6 -0.001556384 -0.007366247 0.000907289 3 6 -0.000012918 0.007379609 0.001805968 4 6 0.000392868 -0.003605990 -0.001577699 5 6 -0.000057120 0.000032364 0.000074332 6 6 0.000065345 -0.000003571 -0.000008418 7 6 -0.000021033 0.000014541 -0.000037505 8 6 -0.000020201 -0.000009741 0.000047514 9 6 0.000056709 -0.000002465 -0.000001140 10 6 -0.000011883 0.000018904 -0.000048083 11 1 0.000004447 -0.000018172 0.000002776 12 1 -0.000005009 -0.000003344 0.000000580 13 1 0.000004128 -0.000003333 -0.000003247 14 1 0.000003057 -0.000004733 0.000000762 15 1 -0.000003637 -0.000009797 -0.000007165 16 1 0.000001044 0.000008212 -0.000010542 17 6 0.000038000 0.000122817 -0.000005043 18 6 0.000005166 -0.000088205 0.000025928 19 6 -0.000027353 0.000001423 -0.000047366 20 6 -0.000021143 0.000027605 0.000028166 21 6 0.000036294 -0.000023037 0.000004946 22 6 -0.000047898 -0.000047576 -0.000031114 23 1 0.000002125 -0.000000645 0.000003636 24 1 -0.000001726 0.000007974 -0.000004111 25 1 -0.000002097 -0.000003273 -0.000000786 26 1 0.000004017 0.000009546 0.000000460 27 1 -0.000000193 0.000013221 0.000001966 28 1 0.000000132 -0.000035137 0.000004451 29 1 0.000001416 -0.000006848 0.000000547 30 1 -0.000003290 -0.000011521 -0.000009435 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379609 RMS 0.001276225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004066695 RMS 0.000478202 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 5 out of 31 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= -2.37D-06 DEPred=-2.68D-06 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.5579D+00 4.5547D-02 Trust test= 8.83D-01 RLast= 1.52D-02 DXMaxT set to 9.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00205 0.00247 0.01220 0.01442 0.01536 Eigenvalues --- 0.01742 0.01758 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.01769 0.01790 0.01803 0.01834 Eigenvalues --- 0.02027 0.02177 0.02340 0.02588 0.02774 Eigenvalues --- 0.03302 0.12636 0.14267 0.15671 0.15928 Eigenvalues --- 0.15961 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16028 0.16055 Eigenvalues --- 0.18736 0.20751 0.21867 0.21988 0.22000 Eigenvalues --- 0.22001 0.22016 0.22343 0.22863 0.23466 Eigenvalues --- 0.24954 0.25954 0.28555 0.30621 0.31737 Eigenvalues --- 0.34771 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34818 0.34834 Eigenvalues --- 0.34846 0.34883 0.34966 0.35247 0.38226 Eigenvalues --- 0.38328 0.38566 0.39256 0.39889 0.41601 Eigenvalues --- 0.41790 0.41790 0.41791 0.41809 0.42925 Eigenvalues --- 0.49024 0.62644 0.647601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.77975458D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93865 0.06135 Iteration 1 RMS(Cart)= 0.00148422 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 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 2.55149 -0.00004 0.00003 -0.00014 -0.00011 2.55138 R2 2.77084 0.00003 -0.00001 0.00009 0.00007 2.77091 R3 2.05945 0.00001 0.00001 0.00002 0.00003 2.05948 R4 2.75937 0.00000 -0.00007 0.00015 0.00008 2.75944 R5 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R6 2.55149 -0.00003 0.00003 -0.00014 -0.00011 2.55138 R7 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R8 2.77086 0.00002 -0.00002 0.00008 0.00006 2.77092 R9 2.05945 0.00001 0.00001 0.00003 0.00004 2.05948 R10 2.65920 0.00004 -0.00000 0.00009 0.00009 2.65929 R11 2.66233 -0.00002 0.00003 -0.00011 -0.00008 2.66225 R12 2.63346 -0.00002 0.00000 -0.00005 -0.00004 2.63341 R13 2.05548 0.00000 -0.00000 0.00001 0.00001 2.05549 R14 2.63695 0.00003 -0.00002 0.00010 0.00008 2.63703 R15 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R16 2.64267 -0.00003 0.00001 -0.00008 -0.00007 2.64260 R17 2.05334 0.00000 -0.00000 0.00001 0.00001 2.05336 R18 2.62921 0.00004 -0.00002 0.00012 0.00010 2.62930 R19 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R20 2.05262 0.00001 0.00000 0.00002 0.00002 2.05264 R21 2.66230 -0.00001 0.00003 -0.00009 -0.00006 2.66224 R22 2.65921 0.00004 0.00000 0.00009 0.00009 2.65930 R23 2.62922 0.00003 -0.00002 0.00011 0.00009 2.62931 R24 2.05262 0.00001 0.00000 0.00003 0.00003 2.05264 R25 2.64267 -0.00003 0.00001 -0.00007 -0.00007 2.64260 R26 2.05411 0.00000 0.00000 0.00000 0.00001 2.05412 R27 2.63696 0.00003 -0.00001 0.00009 0.00008 2.63703 R28 2.05335 0.00000 -0.00000 0.00001 0.00001 2.05336 R29 2.63345 -0.00001 0.00000 -0.00003 -0.00003 2.63341 R30 2.05392 0.00000 0.00000 -0.00000 -0.00000 2.05392 R31 2.05548 0.00000 0.00000 0.00000 0.00000 2.05549 A1 2.22137 -0.00000 0.00004 -0.00012 -0.00008 2.22129 A2 2.05185 -0.00000 -0.00005 0.00010 0.00005 2.05191 A3 2.00983 0.00000 0.00001 0.00001 0.00002 2.00985 A4 2.17460 0.00009 0.00002 0.00008 0.00010 2.17470 A5 2.08291 0.00017 -0.00000 -0.00003 -0.00004 2.08288 A6 2.02047 -0.00007 -0.00004 0.00001 -0.00002 2.02045 A7 2.17460 0.00008 0.00002 0.00007 0.00009 2.17469 A8 2.02049 -0.00007 -0.00003 0.00000 -0.00003 2.02046 A9 2.08285 0.00018 -0.00000 0.00003 0.00003 2.08287 A10 2.22127 0.00002 0.00003 -0.00001 0.00002 2.22130 A11 2.05187 -0.00001 -0.00004 0.00005 0.00001 2.05189 A12 2.00990 -0.00001 0.00001 -0.00004 -0.00004 2.00986 A13 2.07474 -0.00001 0.00003 -0.00005 -0.00002 2.07472 A14 2.15208 0.00003 -0.00001 0.00007 0.00006 2.15214 A15 2.05637 -0.00002 -0.00002 -0.00001 -0.00004 2.05633 A16 2.11692 0.00001 0.00001 0.00001 0.00002 2.11694 A17 2.07689 -0.00001 -0.00002 -0.00001 -0.00003 2.07686 A18 2.08936 0.00000 0.00001 -0.00000 0.00001 2.08937 A19 2.09589 0.00000 0.00001 -0.00002 -0.00001 2.09589 A20 2.09000 0.00000 -0.00001 0.00004 0.00003 2.09003 A21 2.09729 -0.00000 -0.00000 -0.00002 -0.00002 2.09727 A22 2.08442 -0.00000 -0.00001 0.00001 -0.00000 2.08441 A23 2.10022 -0.00000 0.00001 -0.00002 -0.00002 2.10021 A24 2.09853 0.00000 0.00000 0.00001 0.00002 2.09854 A25 2.10215 0.00000 0.00000 -0.00001 -0.00001 2.10215 A26 2.09381 0.00000 -0.00001 0.00005 0.00004 2.09385 A27 2.08720 -0.00001 0.00000 -0.00004 -0.00004 2.08716 A28 2.11055 0.00001 0.00001 0.00001 0.00003 2.11057 A29 2.09035 0.00001 -0.00003 0.00008 0.00005 2.09040 A30 2.08220 -0.00002 0.00002 -0.00010 -0.00008 2.08213 A31 2.15214 0.00001 -0.00001 -0.00000 -0.00001 2.15213 A32 2.07468 0.00001 0.00003 0.00000 0.00004 2.07471 A33 2.05637 -0.00002 -0.00002 -0.00000 -0.00003 2.05634 A34 2.11053 0.00001 0.00001 0.00003 0.00004 2.11057 A35 2.09042 -0.00000 -0.00002 0.00002 -0.00001 2.09041 A36 2.08215 -0.00001 0.00001 -0.00005 -0.00004 2.08212 A37 2.10215 0.00000 0.00000 -0.00002 -0.00001 2.10214 A38 2.08719 -0.00001 0.00000 -0.00003 -0.00003 2.08716 A39 2.09381 0.00000 -0.00001 0.00005 0.00004 2.09385 A40 2.08442 -0.00000 -0.00001 0.00001 0.00000 2.08442 A41 2.09853 0.00000 0.00000 0.00001 0.00001 2.09855 A42 2.10021 0.00000 0.00001 -0.00002 -0.00001 2.10020 A43 2.09588 0.00000 0.00001 -0.00001 0.00000 2.09588 A44 2.09730 -0.00001 0.00000 -0.00004 -0.00003 2.09727 A45 2.09000 0.00000 -0.00001 0.00004 0.00003 2.09003 A46 2.11692 0.00001 0.00001 0.00000 0.00001 2.11693 A47 2.07687 -0.00001 -0.00002 0.00001 -0.00001 2.07686 A48 2.08938 0.00000 0.00001 -0.00002 -0.00000 2.08938 D1 3.13229 0.00103 0.00002 0.00001 0.00003 3.13232 D2 0.10492 -0.00102 0.00027 -0.00067 -0.00039 0.10453 D3 0.00867 0.00105 0.00010 0.00078 0.00088 0.00955 D4 -3.01870 -0.00101 0.00036 0.00011 0.00046 -3.01824 D5 0.17542 -0.00000 -0.00006 0.00027 0.00021 0.17563 D6 -2.96717 0.00002 0.00006 0.00184 0.00190 -2.96527 D7 -2.98378 -0.00002 -0.00014 -0.00048 -0.00063 -2.98440 D8 0.15682 0.00000 -0.00002 0.00108 0.00106 0.15788 D9 0.83776 -0.00407 0.00000 0.00000 -0.00000 0.83776 D10 -2.41491 -0.00205 -0.00018 0.00108 0.00090 -2.41400 D11 -2.41438 -0.00206 -0.00025 0.00065 0.00040 -2.41397 D12 0.61614 -0.00005 -0.00043 0.00173 0.00131 0.61745 D13 3.13163 0.00104 0.00009 0.00048 0.00057 3.13220 D14 0.00886 0.00104 0.00007 0.00043 0.00050 0.00935 D15 0.10480 -0.00103 0.00028 -0.00064 -0.00036 0.10444 D16 -3.01797 -0.00103 0.00025 -0.00069 -0.00043 -3.01841 D17 -2.96571 -0.00001 -0.00007 -0.00002 -0.00009 -2.96580 D18 0.17471 0.00001 0.00009 0.00130 0.00138 0.17609 D19 0.15745 -0.00001 -0.00004 0.00003 -0.00002 0.15743 D20 -2.98531 0.00001 0.00011 0.00134 0.00145 -2.98386 D21 3.12927 0.00001 0.00009 0.00050 0.00058 3.12986 D22 -0.00659 0.00001 0.00003 0.00049 0.00053 -0.00606 D23 -0.01121 -0.00001 -0.00006 -0.00075 -0.00080 -0.01202 D24 3.13611 -0.00002 -0.00011 -0.00075 -0.00086 3.13525 D25 -3.12754 -0.00001 -0.00010 -0.00064 -0.00074 -3.12828 D26 0.02815 -0.00001 -0.00004 -0.00035 -0.00039 0.02775 D27 0.01289 0.00001 0.00005 0.00067 0.00071 0.01360 D28 -3.11461 0.00002 0.00011 0.00096 0.00106 -3.11355 D29 0.00301 0.00000 0.00002 0.00026 0.00028 0.00329 D30 -3.13922 -0.00000 -0.00001 0.00008 0.00007 -3.13914 D31 3.13883 0.00001 0.00007 0.00027 0.00033 3.13916 D32 -0.00340 0.00000 0.00004 0.00009 0.00013 -0.00327 D33 0.00383 0.00001 0.00004 0.00032 0.00036 0.00419 D34 3.13932 -0.00000 0.00000 -0.00025 -0.00025 3.13907 D35 -3.13713 0.00001 0.00006 0.00050 0.00057 -3.13657 D36 -0.00164 -0.00000 0.00003 -0.00007 -0.00004 -0.00168 D37 -0.00213 -0.00001 -0.00005 -0.00040 -0.00045 -0.00258 D38 3.13139 -0.00001 -0.00003 -0.00053 -0.00056 3.13083 D39 -3.13763 0.00000 -0.00001 0.00017 0.00016 -3.13747 D40 -0.00411 0.00000 0.00001 0.00004 0.00004 -0.00406 D41 -0.00643 0.00000 0.00000 -0.00010 -0.00010 -0.00653 D42 3.12113 -0.00001 -0.00006 -0.00039 -0.00044 3.12069 D43 -3.13999 0.00000 -0.00001 0.00003 0.00001 -3.13997 D44 -0.01242 -0.00001 -0.00007 -0.00026 -0.00033 -0.01275 D45 -3.12850 0.00000 -0.00002 0.00048 0.00046 -3.12805 D46 0.02680 0.00002 0.00009 0.00118 0.00128 0.02808 D47 0.01407 -0.00002 -0.00014 -0.00107 -0.00121 0.01286 D48 -3.11381 -0.00001 -0.00002 -0.00037 -0.00039 -3.11420 D49 3.13025 -0.00001 -0.00001 -0.00061 -0.00062 3.12964 D50 -0.00558 -0.00001 -0.00006 -0.00079 -0.00086 -0.00644 D51 -0.01228 0.00002 0.00010 0.00087 0.00097 -0.01130 D52 3.13507 0.00001 0.00005 0.00069 0.00073 3.13580 D53 -0.00697 0.00001 0.00009 0.00063 0.00072 -0.00624 D54 -3.14050 0.00001 0.00007 0.00067 0.00074 -3.13976 D55 3.12098 -0.00000 -0.00002 -0.00007 -0.00009 3.12089 D56 -0.01255 -0.00000 -0.00005 -0.00003 -0.00008 -0.01263 D57 -0.00240 -0.00000 -0.00001 0.00005 0.00004 -0.00236 D58 -3.13744 -0.00000 -0.00004 -0.00006 -0.00011 -3.13754 D59 3.13110 -0.00000 0.00002 0.00001 0.00003 3.13113 D60 -0.00394 -0.00000 -0.00001 -0.00011 -0.00012 -0.00406 D61 0.00422 -0.00001 -0.00003 -0.00026 -0.00028 0.00394 D62 -3.13673 0.00000 0.00000 -0.00006 -0.00006 -3.13679 D63 3.13925 -0.00000 0.00001 -0.00014 -0.00013 3.13912 D64 -0.00170 0.00000 0.00004 0.00006 0.00009 -0.00161 D65 0.00330 -0.00000 -0.00002 -0.00022 -0.00024 0.00306 D66 3.13910 0.00000 0.00003 -0.00003 0.00000 3.13910 D67 -3.13893 -0.00001 -0.00005 -0.00041 -0.00047 -3.13940 D68 -0.00313 -0.00000 0.00000 -0.00023 -0.00023 -0.00336 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-2.377084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169267 -0.270707 0.062358 2 6 0 0.028851 0.086892 1.349112 3 6 0 1.284459 -0.086725 2.074089 4 6 0 2.497889 0.270992 1.602404 5 6 0 3.790200 0.134390 2.281622 6 6 0 4.921194 0.757209 1.721921 7 6 0 6.170952 0.671820 2.332473 8 6 0 6.321653 -0.044675 3.520424 9 6 0 5.210712 -0.677720 4.086639 10 6 0 3.963700 -0.593502 3.475271 11 1 0 3.117490 -1.108671 3.920673 12 1 0 5.320151 -1.246527 5.006439 13 1 0 7.294734 -0.115831 3.998675 14 1 0 7.027296 1.164564 1.879482 15 1 0 4.810176 1.319188 0.797269 16 1 0 2.539942 0.728934 0.614350 17 6 0 -1.403555 -0.133971 -0.717304 18 6 0 -2.524218 0.593501 -0.270531 19 6 0 -3.677206 0.677644 -1.044776 20 6 0 -3.742269 0.044652 -2.290014 21 6 0 -2.638156 -0.671935 -2.753416 22 6 0 -1.484491 -0.757220 -1.976408 23 1 0 -0.628249 -1.319317 -2.342503 24 1 0 -2.674074 -1.164810 -3.721460 25 1 0 -4.643024 0.115690 -2.893561 26 1 0 -4.528572 1.246292 -0.679581 27 1 0 -2.486958 1.108477 0.685119 28 1 0 0.665378 -0.728725 -0.468037 29 1 0 -0.815852 0.439493 1.941827 30 1 0 1.193454 -0.439403 3.101947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350134 0.000000 3 C 2.488821 1.460235 0.000000 4 C 3.127123 2.488815 1.350134 0.000000 5 C 4.557040 3.875510 2.524024 1.466309 0.000000 6 C 5.451931 4.952103 3.749945 2.474489 1.407237 7 C 6.800011 6.247764 4.951765 3.766305 2.441188 8 C 7.358080 6.658173 5.240895 4.289477 2.823995 9 C 6.730874 5.910192 4.451415 3.798800 2.436280 10 C 5.369691 4.523994 3.065692 2.530530 1.408804 11 H 5.137271 4.193089 2.795398 2.767986 2.164308 12 H 7.451836 6.569011 5.121584 4.674984 3.416476 13 H 8.439780 7.736559 6.310966 5.376009 3.910581 14 H 7.559925 7.100768 5.880798 4.625016 3.420785 15 H 5.278514 4.968314 4.004690 2.663386 2.155783 16 H 2.940032 2.694006 2.091023 1.089831 2.167124 17 C 1.466301 2.524013 3.875503 4.557007 6.003388 18 C 2.530507 3.065625 4.523933 5.369680 6.826137 19 C 3.798783 4.451353 5.910135 6.730879 8.192814 20 C 4.289458 5.240836 6.658126 7.358106 8.811696 21 C 3.766296 4.951715 6.247734 6.800092 8.205213 22 C 2.474485 3.749908 4.952088 5.452015 6.837262 23 H 2.663383 4.004650 4.968302 5.278648 6.558848 24 H 4.625015 5.880753 7.100749 7.560044 8.916936 25 H 5.375990 6.310905 7.736509 8.439814 9.894551 26 H 4.674966 5.121515 6.568940 7.451834 8.899833 27 H 2.767973 2.795321 4.193010 5.137266 6.549838 28 H 1.089831 2.091035 2.694036 2.940113 4.250895 29 H 2.110654 1.090487 2.169263 3.335338 4.628634 30 H 3.335351 2.169266 1.090484 2.110649 2.783030 6 7 8 9 10 6 C 0.000000 7 C 1.393543 0.000000 8 C 2.416385 1.395458 0.000000 9 C 2.781138 2.412554 1.398404 0.000000 10 C 2.411525 2.789085 2.421403 1.391367 0.000000 11 H 3.401377 3.875069 3.399845 2.143558 1.086210 12 H 3.868098 3.399120 2.157706 1.086992 2.147295 13 H 3.402867 2.158590 1.086589 2.160233 3.405571 14 H 2.150914 1.086887 2.157054 3.400813 3.875947 15 H 1.087716 2.151197 3.400037 3.868852 3.398029 16 H 2.626380 4.017393 4.831674 4.600921 3.458438 17 C 6.837139 8.205096 8.811649 8.192805 6.826147 18 C 7.709139 9.076770 9.645105 8.968282 7.585057 19 C 9.032908 10.411151 11.015443 10.351981 8.968282 20 C 9.573868 10.955943 11.621174 11.015416 9.645087 21 C 8.900273 10.260231 10.955944 10.411105 9.076739 22 C 7.550094 8.900248 9.573858 9.032862 7.709111 23 H 7.185250 8.488178 9.181490 8.708558 7.447100 24 H 9.540055 10.874640 11.602702 11.107363 9.807108 25 H 10.639008 12.023427 12.703899 12.101603 10.730362 26 H 9.762402 11.130243 11.706154 11.012372 9.631528 27 H 7.488596 8.824050 9.325253 8.603195 7.231367 28 H 5.011575 6.333698 6.954797 6.434884 5.142654 29 H 5.750043 7.001572 7.326006 6.493678 5.124709 30 H 4.151192 5.157751 5.160364 4.143039 2.799532 11 12 13 14 15 11 H 0.000000 12 H 2.459595 0.000000 13 H 4.294320 2.488583 0.000000 14 H 4.961920 4.301810 2.490364 0.000000 15 H 4.302945 4.955812 4.298989 2.471986 0.000000 16 H 3.826504 5.560796 5.897062 4.682594 2.352833 17 C 6.549864 8.899845 9.894495 8.916768 6.558663 18 C 7.231352 9.631523 10.730382 9.807145 7.447157 19 C 8.603168 11.012360 12.101631 11.107419 8.708637 20 C 9.325185 11.706102 12.703889 11.602691 9.181507 21 C 8.823926 11.130146 12.023406 10.874624 8.488203 22 C 7.488479 9.762311 10.638975 9.540003 7.185234 23 H 7.300843 9.454930 10.219226 9.088575 6.811486 24 H 9.588929 11.835984 12.652193 11.441727 9.088628 25 H 10.399924 12.787904 13.786464 12.652211 10.219277 26 H 9.228785 11.642265 12.787965 11.836114 9.455084 27 H 6.840643 9.228803 10.400005 9.589092 7.301037 28 H 5.041626 7.204507 8.017202 7.040554 4.793151 29 H 4.667314 7.062934 8.385739 7.876839 5.808275 30 H 2.195484 4.616077 6.175309 6.172589 4.635176 16 17 18 19 20 16 H 0.000000 17 C 4.250774 0.000000 18 C 5.142672 1.408796 0.000000 19 C 6.434925 2.436277 1.391372 0.000000 20 C 6.954836 2.823987 2.421403 1.398403 0.000000 21 C 6.333796 2.441188 2.789091 2.412559 1.395459 22 C 5.011660 1.407243 2.411534 2.781146 2.416383 23 H 4.793302 2.155787 3.398035 3.868862 3.400042 24 H 7.040701 3.420789 3.875955 3.400816 2.157053 25 H 8.017263 3.910573 3.405573 2.160232 1.086589 26 H 7.204569 3.416472 2.147299 1.086992 2.157708 27 H 5.041705 2.164308 1.086212 2.143558 3.399845 28 H 2.609659 2.167107 3.458441 4.600928 4.831673 29 H 3.620404 2.783026 2.799422 4.142929 5.160261 30 H 3.060421 4.628652 5.124606 6.493568 7.325906 21 22 23 24 25 21 C 0.000000 22 C 1.393542 0.000000 23 H 2.151204 1.087717 0.000000 24 H 1.086887 2.150917 2.472002 0.000000 25 H 2.158585 3.402862 4.298992 2.490354 0.000000 26 H 3.399127 3.868107 4.955823 4.301814 2.488587 27 H 3.875081 3.401396 4.302962 4.961934 4.294321 28 H 4.017402 2.626391 2.352848 4.682613 5.897061 29 H 5.157652 4.151116 4.635094 6.172487 6.175199 30 H 7.001470 5.749964 5.808174 7.876729 8.385626 26 27 28 29 30 26 H 0.000000 27 H 2.459591 0.000000 28 H 5.560806 3.826527 0.000000 29 H 4.615951 2.195325 3.060428 0.000000 30 H 7.062797 4.667165 3.620408 2.481057 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3016520 0.1511572 0.1467569 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6887992781 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000026 0.000183 0.000030 Rot= 1.000000 0.000027 0.000006 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) = -618.109471905 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169071 0.003565723 -0.001178521 2 6 -0.001527436 -0.007289743 0.000957708 3 6 -0.000062165 0.007290293 0.001802816 4 6 0.000434199 -0.003557544 -0.001591360 5 6 -0.000013010 -0.000044019 -0.000017081 6 6 0.000028142 0.000020647 0.000014204 7 6 -0.000014868 0.000001493 -0.000011554 8 6 -0.000001235 -0.000016540 0.000008016 9 6 0.000015476 0.000005970 -0.000001519 10 6 -0.000002199 0.000017753 -0.000003271 11 1 -0.000000827 0.000001874 0.000004514 12 1 -0.000003693 0.000000556 0.000000063 13 1 -0.000000680 0.000004360 -0.000000295 14 1 0.000001310 -0.000000630 0.000001832 15 1 -0.000004965 -0.000000696 0.000000679 16 1 -0.000001977 0.000007931 0.000001748 17 6 -0.000020230 -0.000042157 0.000042374 18 6 0.000012016 0.000014787 -0.000018408 19 6 -0.000002849 -0.000002755 -0.000012878 20 6 -0.000009218 0.000004818 0.000009718 21 6 0.000017199 0.000002889 0.000005769 22 6 -0.000011683 0.000011426 -0.000029147 23 1 0.000003309 0.000003647 0.000002497 24 1 -0.000002889 -0.000002120 0.000001384 25 1 0.000001872 -0.000001107 -0.000000913 26 1 0.000000782 -0.000002072 0.000003547 27 1 -0.000002023 0.000003757 -0.000002228 28 1 0.000001333 -0.000001500 0.000000879 29 1 -0.000000279 -0.000007569 0.000003327 30 1 -0.000002487 0.000010527 0.000006100 ------------------------------------------------------------------- Cartesian Forces: Max 0.007290293 RMS 0.001263383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004055428 RMS 0.000476714 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 5 out of 31 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= -1.61D-07 DEPred=-2.38D-07 R= 6.79D-01 Trust test= 6.79D-01 RLast= 5.25D-03 DXMaxT set to 9.26D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00205 0.00247 0.01278 0.01529 0.01644 Eigenvalues --- 0.01746 0.01759 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01784 0.01802 0.01832 0.01855 Eigenvalues --- 0.02114 0.02284 0.02503 0.02569 0.02759 Eigenvalues --- 0.03311 0.12467 0.14203 0.15666 0.15893 Eigenvalues --- 0.15961 0.15977 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16027 0.16037 Eigenvalues --- 0.18618 0.20715 0.21868 0.21991 0.22000 Eigenvalues --- 0.22009 0.22018 0.22313 0.22867 0.23467 Eigenvalues --- 0.24963 0.25957 0.28557 0.30244 0.31735 Eigenvalues --- 0.34766 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34818 0.34833 Eigenvalues --- 0.34845 0.34881 0.34969 0.35250 0.38085 Eigenvalues --- 0.38227 0.38471 0.38568 0.39315 0.41497 Eigenvalues --- 0.41789 0.41790 0.41793 0.41810 0.42882 Eigenvalues --- 0.48852 0.62565 0.647641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.01932017D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72066 0.26315 0.01619 Iteration 1 RMS(Cart)= 0.00029318 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55138 0.00001 0.00004 -0.00002 0.00002 2.55141 R2 2.77091 0.00001 -0.00002 0.00004 0.00002 2.77092 R3 2.05948 0.00000 -0.00001 0.00001 0.00001 2.05949 R4 2.75944 -0.00002 -0.00004 -0.00004 -0.00008 2.75937 R5 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R6 2.55138 0.00001 0.00004 -0.00002 0.00002 2.55140 R7 2.06072 0.00000 0.00000 0.00001 0.00001 2.06072 R8 2.77092 0.00000 -0.00002 0.00002 -0.00000 2.77092 R9 2.05948 0.00000 -0.00001 0.00001 0.00001 2.05949 R10 2.65929 0.00002 -0.00003 0.00006 0.00004 2.65933 R11 2.66225 -0.00001 0.00003 -0.00004 -0.00001 2.66225 R12 2.63341 -0.00001 0.00001 -0.00004 -0.00002 2.63339 R13 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05548 R14 2.63703 0.00001 -0.00003 0.00004 0.00001 2.63704 R15 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R16 2.64260 -0.00001 0.00002 -0.00004 -0.00002 2.64258 R17 2.05336 -0.00000 -0.00000 0.00000 -0.00000 2.05335 R18 2.62930 0.00001 -0.00003 0.00004 0.00001 2.62931 R19 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R20 2.05264 0.00000 -0.00001 0.00001 0.00001 2.05264 R21 2.66224 -0.00000 0.00003 -0.00003 -0.00000 2.66224 R22 2.65930 0.00001 -0.00003 0.00005 0.00003 2.65933 R23 2.62931 0.00000 -0.00003 0.00004 0.00001 2.62932 R24 2.05264 -0.00000 -0.00001 0.00001 0.00000 2.05264 R25 2.64260 -0.00001 0.00002 -0.00004 -0.00002 2.64258 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.63703 0.00000 -0.00003 0.00003 0.00001 2.63704 R28 2.05336 -0.00000 -0.00000 0.00000 -0.00000 2.05335 R29 2.63341 -0.00001 0.00001 -0.00003 -0.00002 2.63339 R30 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R31 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05549 A1 2.22129 0.00001 0.00003 -0.00000 0.00003 2.22132 A2 2.05191 -0.00001 -0.00003 0.00000 -0.00002 2.05188 A3 2.00985 -0.00000 -0.00000 -0.00000 -0.00000 2.00985 A4 2.17470 0.00006 -0.00002 0.00006 0.00003 2.17473 A5 2.08288 0.00019 0.00001 -0.00003 -0.00002 2.08285 A6 2.02045 -0.00006 -0.00000 -0.00002 -0.00003 2.02042 A7 2.17469 0.00006 -0.00002 0.00005 0.00003 2.17472 A8 2.02046 -0.00006 -0.00000 -0.00002 -0.00002 2.02044 A9 2.08287 0.00019 -0.00001 -0.00001 -0.00002 2.08285 A10 2.22130 0.00000 0.00000 0.00001 0.00001 2.22131 A11 2.05189 -0.00000 -0.00001 -0.00000 -0.00001 2.05187 A12 2.00986 0.00000 0.00001 -0.00001 0.00000 2.00987 A13 2.07472 0.00000 0.00001 -0.00000 0.00001 2.07473 A14 2.15214 0.00001 -0.00002 0.00004 0.00002 2.15216 A15 2.05633 -0.00001 0.00000 -0.00004 -0.00003 2.05630 A16 2.11694 0.00000 -0.00000 0.00002 0.00002 2.11696 A17 2.07686 -0.00001 0.00000 -0.00004 -0.00004 2.07683 A18 2.08937 0.00000 0.00000 0.00002 0.00002 2.08939 A19 2.09589 0.00000 0.00001 0.00000 0.00001 2.09590 A20 2.09003 0.00000 -0.00001 0.00002 0.00001 2.09003 A21 2.09727 -0.00000 0.00000 -0.00002 -0.00002 2.09726 A22 2.08441 -0.00000 -0.00000 -0.00001 -0.00002 2.08440 A23 2.10021 -0.00000 0.00001 -0.00001 -0.00000 2.10021 A24 2.09854 0.00000 -0.00000 0.00002 0.00002 2.09856 A25 2.10215 0.00000 0.00000 0.00001 0.00001 2.10215 A26 2.09385 0.00000 -0.00001 0.00003 0.00001 2.09386 A27 2.08716 -0.00000 0.00001 -0.00003 -0.00002 2.08714 A28 2.11057 0.00000 -0.00000 0.00002 0.00002 2.11059 A29 2.09040 0.00000 -0.00002 0.00003 0.00000 2.09040 A30 2.08213 -0.00000 0.00003 -0.00005 -0.00002 2.08210 A31 2.15213 0.00001 0.00000 0.00004 0.00004 2.15217 A32 2.07471 -0.00000 -0.00000 0.00000 -0.00000 2.07471 A33 2.05634 -0.00001 0.00000 -0.00004 -0.00004 2.05630 A34 2.11057 0.00000 -0.00001 0.00003 0.00002 2.11059 A35 2.09041 0.00000 -0.00000 0.00001 0.00001 2.09041 A36 2.08212 -0.00001 0.00001 -0.00004 -0.00003 2.08209 A37 2.10214 0.00000 0.00000 0.00000 0.00001 2.10215 A38 2.08716 -0.00000 0.00001 -0.00003 -0.00002 2.08714 A39 2.09385 0.00000 -0.00001 0.00003 0.00001 2.09386 A40 2.08442 -0.00000 -0.00000 -0.00001 -0.00002 2.08441 A41 2.09855 0.00000 -0.00000 0.00002 0.00002 2.09856 A42 2.10020 -0.00000 0.00001 -0.00001 -0.00000 2.10020 A43 2.09588 0.00000 0.00000 0.00001 0.00001 2.09589 A44 2.09727 -0.00000 0.00001 -0.00002 -0.00001 2.09726 A45 2.09003 0.00000 -0.00001 0.00002 0.00000 2.09004 A46 2.11693 0.00000 -0.00000 0.00002 0.00002 2.11695 A47 2.07686 -0.00001 -0.00000 -0.00003 -0.00003 2.07683 A48 2.08938 0.00000 0.00000 0.00001 0.00002 2.08939 D1 3.13232 0.00103 -0.00000 0.00005 0.00005 3.13236 D2 0.10453 -0.00102 0.00018 0.00004 0.00022 0.10475 D3 0.00955 0.00102 -0.00022 0.00022 -0.00000 0.00955 D4 -3.01824 -0.00102 -0.00004 0.00021 0.00017 -3.01806 D5 0.17563 0.00001 -0.00008 0.00031 0.00024 0.17587 D6 -2.96527 -0.00001 -0.00051 0.00006 -0.00045 -2.96572 D7 -2.98440 0.00001 0.00014 0.00015 0.00028 -2.98412 D8 0.15788 -0.00001 -0.00030 -0.00010 -0.00040 0.15748 D9 0.83776 -0.00406 0.00000 0.00000 -0.00000 0.83776 D10 -2.41400 -0.00206 -0.00030 0.00012 -0.00018 -2.41418 D11 -2.41397 -0.00206 -0.00018 0.00001 -0.00017 -2.41414 D12 0.61745 -0.00007 -0.00048 0.00013 -0.00035 0.61710 D13 3.13220 0.00102 -0.00014 0.00013 -0.00000 3.13220 D14 0.00935 0.00103 -0.00012 0.00019 0.00006 0.00942 D15 0.10444 -0.00102 0.00017 0.00001 0.00018 0.10462 D16 -3.01841 -0.00102 0.00019 0.00006 0.00025 -3.01816 D17 -2.96580 0.00001 0.00001 0.00014 0.00015 -2.96565 D18 0.17609 -0.00000 -0.00036 0.00004 -0.00032 0.17577 D19 0.15743 0.00000 -0.00001 0.00009 0.00008 0.15751 D20 -2.98386 -0.00001 -0.00038 -0.00001 -0.00039 -2.98425 D21 3.12986 -0.00000 -0.00014 0.00005 -0.00009 3.12976 D22 -0.00606 -0.00000 -0.00014 -0.00009 -0.00022 -0.00628 D23 -0.01202 0.00001 0.00021 0.00014 0.00035 -0.01167 D24 3.13525 0.00001 0.00021 0.00001 0.00022 3.13547 D25 -3.12828 0.00000 0.00018 -0.00004 0.00014 -3.12815 D26 0.02775 0.00000 0.00010 0.00007 0.00017 0.02792 D27 0.01360 -0.00001 -0.00019 -0.00014 -0.00033 0.01328 D28 -3.11355 -0.00001 -0.00027 -0.00002 -0.00029 -3.11384 D29 0.00329 -0.00000 -0.00007 -0.00007 -0.00015 0.00314 D30 -3.13914 -0.00000 -0.00002 -0.00008 -0.00011 -3.13925 D31 3.13916 -0.00000 -0.00008 0.00006 -0.00002 3.13915 D32 -0.00327 0.00000 -0.00002 0.00005 0.00002 -0.00325 D33 0.00419 -0.00000 -0.00009 0.00001 -0.00008 0.00410 D34 3.13907 0.00000 0.00007 0.00002 0.00009 3.13916 D35 -3.13657 -0.00000 -0.00014 0.00002 -0.00012 -3.13669 D36 -0.00168 0.00000 0.00002 0.00003 0.00005 -0.00163 D37 -0.00258 0.00000 0.00011 -0.00001 0.00010 -0.00247 D38 3.13083 0.00000 0.00015 0.00000 0.00015 3.13098 D39 -3.13747 -0.00000 -0.00005 -0.00002 -0.00007 -3.13754 D40 -0.00406 -0.00000 -0.00001 -0.00001 -0.00002 -0.00408 D41 -0.00653 0.00000 0.00003 0.00008 0.00011 -0.00642 D42 3.12069 0.00000 0.00011 -0.00004 0.00007 3.12076 D43 -3.13997 0.00000 -0.00001 0.00007 0.00006 -3.13991 D44 -0.01275 0.00000 0.00007 -0.00005 0.00002 -0.01273 D45 -3.12805 -0.00001 -0.00013 -0.00020 -0.00033 -3.12838 D46 0.02808 -0.00001 -0.00033 -0.00001 -0.00034 0.02773 D47 0.01286 0.00001 0.00030 0.00005 0.00035 0.01321 D48 -3.11420 0.00001 0.00010 0.00023 0.00034 -3.11386 D49 3.12964 0.00001 0.00017 0.00015 0.00032 3.12996 D50 -0.00644 0.00001 0.00022 0.00009 0.00031 -0.00613 D51 -0.01130 -0.00001 -0.00024 -0.00009 -0.00033 -0.01163 D52 3.13580 -0.00001 -0.00019 -0.00015 -0.00034 3.13546 D53 -0.00624 -0.00000 -0.00018 0.00004 -0.00013 -0.00638 D54 -3.13976 -0.00000 -0.00019 0.00005 -0.00014 -3.13990 D55 3.12089 -0.00000 0.00002 -0.00014 -0.00012 3.12077 D56 -0.01263 -0.00000 0.00001 -0.00013 -0.00012 -0.01275 D57 -0.00236 -0.00000 -0.00001 -0.00010 -0.00012 -0.00248 D58 -3.13754 0.00000 0.00002 -0.00002 0.00000 -3.13754 D59 3.13113 -0.00000 -0.00000 -0.00011 -0.00011 3.13102 D60 -0.00406 0.00000 0.00003 -0.00002 0.00001 -0.00405 D61 0.00394 0.00000 0.00007 0.00007 0.00014 0.00408 D62 -3.13679 0.00000 0.00002 0.00010 0.00011 -3.13668 D63 3.13912 0.00000 0.00004 -0.00002 0.00002 3.13914 D64 -0.00161 -0.00000 -0.00002 0.00001 -0.00001 -0.00162 D65 0.00306 0.00000 0.00006 0.00003 0.00009 0.00315 D66 3.13910 0.00000 0.00001 0.00009 0.00010 3.13920 D67 -3.13940 0.00000 0.00012 -0.00000 0.00012 -3.13928 D68 -0.00336 0.00000 0.00006 0.00006 0.00013 -0.00323 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.006433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3501 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4663 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4602 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3501 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4663 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4072 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4088 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3935 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3984 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3914 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4088 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4072 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3914 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3984 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3935 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.2707 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5655 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.1559 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.601 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.3401 -DE/DX = 0.0002 ! ! A6 A(3,2,29) 115.7632 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.6005 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.7637 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.3399 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 127.271 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5644 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.1567 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8725 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3085 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.819 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2918 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9954 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7119 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0854 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7497 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1648 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4281 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3331 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2377 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4441 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9686 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5857 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.927 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.7709 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.297 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3078 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8724 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8199 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9269 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.7715 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2965 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4439 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5856 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9689 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4286 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2378 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3326 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0854 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1646 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.75 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2914 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9952 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7126 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 179.4685 -DE/DX = 0.001 ! ! D2 D(17,1,2,29) 5.9889 -DE/DX = -0.001 ! ! D3 D(28,1,2,3) 0.5474 -DE/DX = 0.001 ! ! D4 D(28,1,2,29) -172.9322 -DE/DX = -0.001 ! ! D5 D(2,1,17,18) 10.0629 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -169.8975 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -170.9937 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 9.0459 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 48.0 -DE/DX = -0.0041 ! ! D10 D(1,2,3,30) -138.3122 -DE/DX = -0.0021 ! ! D11 D(29,2,3,4) -138.3106 -DE/DX = -0.0021 ! ! D12 D(29,2,3,30) 35.3772 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 179.462 -DE/DX = 0.001 ! ! D14 D(2,3,4,16) 0.536 -DE/DX = 0.001 ! ! D15 D(30,3,4,5) 5.9842 -DE/DX = -0.001 ! ! D16 D(30,3,4,16) -172.9419 -DE/DX = -0.001 ! ! D17 D(3,4,5,6) -169.9279 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 10.0891 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 9.0203 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -170.9627 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.3275 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.3472 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.6885 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.6368 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.2374 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.5901 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.7795 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.393 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1884 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8596 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.8608 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1872 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2398 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8557 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.712 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0961 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1477 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.3834 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.7639 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.2328 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.3743 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 178.8021 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9071 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.7307 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.2239 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.6087 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.7369 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.4305 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.3149 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.3691 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.6476 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.6683 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.3577 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.895 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 178.8136 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.7236 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1351 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.768 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.4004 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.2325 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.2256 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7247 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8581 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0922 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1754 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8572 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8741 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04578388 RMS(Int)= 0.01232362 Iteration 2 RMS(Cart)= 0.00310658 RMS(Int)= 0.01229767 Iteration 3 RMS(Cart)= 0.00002066 RMS(Int)= 0.01229766 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.01229766 Iteration 1 RMS(Cart)= 0.02484077 RMS(Int)= 0.00621940 Iteration 2 RMS(Cart)= 0.01271821 RMS(Int)= 0.00694994 Iteration 3 RMS(Cart)= 0.00646053 RMS(Int)= 0.00777956 Iteration 4 RMS(Cart)= 0.00326826 RMS(Int)= 0.00828023 Iteration 5 RMS(Cart)= 0.00164985 RMS(Int)= 0.00854942 Iteration 6 RMS(Cart)= 0.00083196 RMS(Int)= 0.00868889 Iteration 7 RMS(Cart)= 0.00041930 RMS(Int)= 0.00876007 Iteration 8 RMS(Cart)= 0.00021127 RMS(Int)= 0.00879615 Iteration 9 RMS(Cart)= 0.00010643 RMS(Int)= 0.00881439 Iteration 10 RMS(Cart)= 0.00005362 RMS(Int)= 0.00882359 Iteration 11 RMS(Cart)= 0.00002701 RMS(Int)= 0.00882822 Iteration 12 RMS(Cart)= 0.00001360 RMS(Int)= 0.00883056 Iteration 13 RMS(Cart)= 0.00000685 RMS(Int)= 0.00883174 Iteration 14 RMS(Cart)= 0.00000345 RMS(Int)= 0.00883233 Iteration 15 RMS(Cart)= 0.00000174 RMS(Int)= 0.00883263 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00883278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170173 -0.299028 0.014933 2 6 0 0.078500 0.122500 1.273504 3 6 0 1.325231 -0.122951 1.993237 4 6 0 2.539473 0.298625 1.579220 5 6 0 3.817700 0.151809 2.282579 6 6 0 4.944115 0.841673 1.796283 7 6 0 6.180045 0.749509 2.433461 8 6 0 6.321275 -0.040969 3.575024 9 6 0 5.214995 -0.740699 4.067839 10 6 0 3.981852 -0.649592 3.429825 11 1 0 3.139780 -1.216388 3.817164 12 1 0 5.317445 -1.366846 4.950670 13 1 0 7.283644 -0.117510 4.073731 14 1 0 7.033055 1.294850 2.037468 15 1 0 4.840327 1.461404 0.908204 16 1 0 2.593245 0.823123 0.625160 17 6 0 -1.418416 -0.152042 -0.740333 18 6 0 -2.493874 0.649585 -0.308900 19 6 0 -3.662887 0.741058 -1.057933 20 6 0 -3.789306 0.041429 -2.262456 21 6 0 -2.730245 -0.749314 -2.710875 22 6 0 -1.560554 -0.841820 -1.959028 23 1 0 -0.739674 -1.461717 -2.313160 24 1 0 -2.813871 -1.294569 -3.647646 25 1 0 -4.702306 0.118250 -2.846624 26 1 0 -4.478542 1.367384 -0.705270 27 1 0 -2.408232 1.216304 0.614068 28 1 0 0.629094 -0.823605 -0.508718 29 1 0 -0.753294 0.497408 1.870818 30 1 0 1.223937 -0.497862 3.012258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350380 0.000000 3 C 2.486147 1.460344 0.000000 4 C 3.185336 2.486136 1.350377 0.000000 5 C 4.609621 3.873075 2.524205 1.466334 0.000000 6 C 5.534470 4.946183 3.750415 2.474737 1.407554 7 C 6.875607 6.242395 4.952191 3.766535 2.441451 8 C 7.408086 6.655521 5.241109 4.289591 2.824087 9 C 6.754344 5.910754 4.451499 3.798927 2.436423 10 C 5.387365 4.525706 3.065741 2.530675 1.409029 11 H 5.123896 4.199318 2.795515 2.768399 2.164830 12 H 7.457593 6.571625 5.121665 4.675212 3.416762 13 H 8.489181 7.733886 6.311194 5.376144 3.910694 14 H 7.649680 7.093934 5.881443 4.625445 3.421277 15 H 5.385367 4.959951 4.005419 2.663879 2.156319 16 H 3.044352 2.689826 2.091542 1.090055 2.167254 17 C 1.466336 2.524216 3.873093 4.609589 6.053695 18 C 2.530676 3.065767 4.525728 5.387277 6.841017 19 C 3.798930 4.451537 5.910793 6.754227 8.213733 20 C 4.289584 5.241136 6.655557 7.407973 8.862058 21 C 3.766531 4.952209 6.242427 6.875537 8.283851 22 C 2.474733 3.750423 4.946204 5.534440 6.921282 23 H 2.663868 4.005410 4.959958 5.385371 6.670378 24 H 4.625443 5.881463 7.093971 7.649619 9.013174 25 H 5.376137 6.311226 7.733928 8.489051 9.944865 26 H 4.675218 5.121710 6.571669 7.457457 8.901264 27 H 2.768412 2.795549 4.199341 5.123811 6.532940 28 H 1.090055 2.091551 2.689852 3.044410 4.348561 29 H 2.102059 1.090514 2.172580 3.311625 4.602496 30 H 3.311651 2.172589 1.090514 2.102052 2.771662 6 7 8 9 10 6 C 0.000000 7 C 1.393561 0.000000 8 C 2.416515 1.395696 0.000000 9 C 2.781590 2.413137 1.398694 0.000000 10 C 2.412111 2.789673 2.421653 1.391404 0.000000 11 H 3.402235 3.875899 3.400316 2.143743 1.086451 12 H 3.868732 3.399909 2.158247 1.087174 2.147378 13 H 3.402969 2.158736 1.086610 2.160488 3.405812 14 H 2.151095 1.087122 2.157573 3.401648 3.876771 15 H 1.087898 2.151289 3.400332 3.869487 3.398802 16 H 2.626493 4.017525 4.831828 4.601212 3.458795 17 C 6.921249 8.283862 8.862136 8.213841 6.841101 18 C 7.732553 9.097659 9.657566 8.973037 7.589529 19 C 9.068471 10.443812 11.034462 10.357893 8.973066 20 C 9.663664 11.042689 11.675051 11.034573 9.657664 21 C 9.041102 10.397304 11.042839 10.444036 9.097823 22 C 7.697222 9.041192 9.663867 9.068706 7.732720 23 H 7.382316 8.677697 9.303023 8.757574 7.478919 24 H 9.715258 11.047562 11.712786 11.148909 9.833028 25 H 10.730022 12.112115 12.758615 12.120250 10.742346 26 H 9.763227 11.128292 11.702155 11.008690 9.630445 27 H 7.456205 8.791279 9.303348 8.594882 7.227948 28 H 5.167746 6.476431 7.049142 6.479371 5.175267 29 H 5.708288 6.960698 7.296828 6.479220 5.115440 30 H 4.136747 5.143340 5.148623 4.135428 2.793471 11 12 13 14 15 11 H 0.000000 12 H 2.459613 0.000000 13 H 4.294761 2.489137 0.000000 14 H 4.962986 4.302870 2.490767 0.000000 15 H 4.304008 4.956629 4.299224 2.472050 0.000000 16 H 3.827166 5.561229 5.897226 4.682847 2.353061 17 C 6.533052 8.901409 9.944961 9.013159 6.670289 18 C 7.228024 9.630461 10.742242 9.832812 7.478697 19 C 8.595025 11.008767 12.120135 11.148604 8.757240 20 C 9.303555 11.702365 12.758635 11.712554 9.302688 21 C 8.791510 11.128609 12.112309 11.047507 8.677475 22 C 7.456396 9.763527 10.730268 9.715321 7.382218 23 H 7.258872 9.458378 10.342771 9.324267 7.075185 24 H 9.548585 11.834465 12.765772 11.661371 9.324050 25 H 10.377170 12.782751 13.842323 12.765479 10.342371 26 H 9.228604 11.637313 12.782519 11.834050 9.457984 27 H 6.852610 9.228482 10.376936 9.548306 7.258664 28 H 5.017079 7.216694 8.110515 7.209830 4.996341 29 H 4.677755 7.057961 8.356036 7.828852 5.757127 30 H 2.198775 4.611875 6.163720 6.157101 4.619962 16 17 18 19 20 16 H 0.000000 17 C 4.348441 0.000000 18 C 5.175071 1.409025 0.000000 19 C 6.479099 2.436421 1.391406 0.000000 20 C 7.048853 2.824077 2.421649 1.398692 0.000000 21 C 6.476205 2.441448 2.789673 2.413141 1.395695 22 C 5.167602 1.407556 2.412115 2.781597 2.416513 23 H 4.996255 2.156322 3.398805 3.869495 3.400335 24 H 7.209604 3.421276 3.876772 3.401649 2.157572 25 H 8.110191 3.910684 3.405809 2.160486 1.086610 26 H 7.216400 3.416761 2.147382 1.087174 2.158247 27 H 5.016920 2.164835 1.086450 2.143737 3.400308 28 H 2.802728 2.167242 3.458778 4.601186 4.831784 29 H 3.585677 2.771692 2.793554 4.135538 5.148712 30 H 3.052579 4.602560 5.115549 6.479385 7.296989 21 22 23 24 25 21 C 0.000000 22 C 1.393560 0.000000 23 H 2.151295 1.087900 0.000000 24 H 1.087123 2.151096 2.472061 0.000000 25 H 2.158731 3.402964 4.299224 2.490758 0.000000 26 H 3.399912 3.868739 4.956638 4.302871 2.489137 27 H 3.875899 3.402243 4.304016 4.962987 4.294752 28 H 4.017483 2.626459 2.353024 4.682807 5.897179 29 H 5.143399 4.136776 4.619959 6.157158 6.163823 30 H 6.960821 5.708360 5.757157 7.828981 8.356222 26 27 28 29 30 26 H 0.000000 27 H 2.459606 0.000000 28 H 5.561206 3.827170 0.000000 29 H 4.612001 2.198874 3.052583 0.000000 30 H 7.058146 4.677855 3.585696 2.490561 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3536644 0.1488983 0.1459325 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.4453500744 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.002338 -0.002485 -0.004069 Rot= 1.000000 0.000221 -0.000002 -0.000390 Ang= 0.05 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) = -618.107045010 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002887459 0.004699667 -0.001542009 2 6 -0.005897113 -0.015584330 0.000338431 3 6 0.002654090 0.015580669 0.005276143 4 6 -0.000106537 -0.004707802 -0.003274448 5 6 0.000678727 -0.000332966 0.000152965 6 6 -0.000315747 -0.000116914 0.000031703 7 6 0.000053822 -0.000032427 0.000207547 8 6 -0.000173897 -0.000022547 -0.000049831 9 6 0.000235797 0.000099051 -0.000019075 10 6 -0.000112203 0.000163981 -0.000209676 11 1 0.000097597 0.000033717 -0.000107424 12 1 0.000020347 0.000080768 -0.000101465 13 1 -0.000014111 -0.000012105 -0.000008607 14 1 -0.000114998 -0.000093063 0.000078549 15 1 -0.000017339 -0.000109139 0.000077942 16 1 0.000058381 -0.000665329 -0.000251241 17 6 -0.000469420 0.000339947 -0.000511920 18 6 0.000231881 -0.000163451 -0.000005621 19 6 -0.000101525 -0.000101543 -0.000207052 20 6 0.000130475 0.000022595 0.000120504 21 6 -0.000202298 0.000032074 0.000055570 22 6 0.000130239 0.000116072 0.000288434 23 1 -0.000061847 0.000111486 0.000052887 24 1 -0.000010282 0.000092123 0.000140137 25 1 0.000014456 0.000011890 0.000008073 26 1 0.000078092 -0.000081101 -0.000069313 27 1 0.000047794 -0.000032632 -0.000139726 28 1 0.000190590 0.000665861 -0.000175161 29 1 0.000928670 0.002449351 0.000433281 30 1 -0.000841101 -0.002443904 -0.000589597 ------------------------------------------------------------------- Cartesian Forces: Max 0.015584330 RMS 0.002663002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007384308 RMS 0.000929700 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 6 out of 31 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 0.00247 0.01284 0.01529 0.01644 Eigenvalues --- 0.01746 0.01759 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01784 0.01802 0.01849 0.01881 Eigenvalues --- 0.02114 0.02284 0.02505 0.02568 0.02758 Eigenvalues --- 0.03311 0.12390 0.14183 0.15660 0.15823 Eigenvalues --- 0.15903 0.15976 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16026 0.16035 Eigenvalues --- 0.18630 0.20709 0.21869 0.21992 0.22000 Eigenvalues --- 0.22011 0.22057 0.22313 0.22870 0.23467 Eigenvalues --- 0.24963 0.25957 0.28557 0.30241 0.31723 Eigenvalues --- 0.34766 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34818 0.34833 Eigenvalues --- 0.34845 0.34881 0.34970 0.35249 0.38085 Eigenvalues --- 0.38229 0.38472 0.38568 0.39313 0.41497 Eigenvalues --- 0.41789 0.41790 0.41793 0.41810 0.42882 Eigenvalues --- 0.48851 0.62563 0.647641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.74082163D-04 EMin= 2.05432471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02980724 RMS(Int)= 0.00049261 Iteration 2 RMS(Cart)= 0.00168655 RMS(Int)= 0.00015542 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00015542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015542 Iteration 1 RMS(Cart)= 0.00007660 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00003886 RMS(Int)= 0.00002098 Iteration 3 RMS(Cart)= 0.00001971 RMS(Int)= 0.00002349 Iteration 4 RMS(Cart)= 0.00001000 RMS(Int)= 0.00002502 Iteration 5 RMS(Cart)= 0.00000507 RMS(Int)= 0.00002585 Iteration 6 RMS(Cart)= 0.00000257 RMS(Int)= 0.00002628 Iteration 7 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002650 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55185 -0.00046 0.00000 -0.00418 -0.00418 2.54767 R2 2.77097 0.00035 0.00000 0.00362 0.00362 2.77459 R3 2.05990 -0.00010 0.00000 -0.00008 -0.00008 2.05982 R4 2.75965 0.00115 0.00000 0.00807 0.00807 2.76772 R5 2.06077 0.00037 0.00000 0.00143 0.00143 2.06220 R6 2.55184 -0.00046 0.00000 -0.00424 -0.00424 2.54760 R7 2.06077 0.00037 0.00000 0.00150 0.00150 2.06227 R8 2.77097 0.00035 0.00000 0.00309 0.00309 2.77406 R9 2.05990 -0.00010 0.00000 -0.00005 -0.00005 2.05985 R10 2.65989 -0.00043 0.00000 -0.00037 -0.00037 2.65952 R11 2.66268 -0.00034 0.00000 -0.00207 -0.00207 2.66061 R12 2.63345 0.00002 0.00000 -0.00037 -0.00037 2.63308 R13 2.05583 -0.00012 0.00000 -0.00033 -0.00033 2.05550 R14 2.63748 -0.00026 0.00000 0.00006 0.00006 2.63755 R15 2.05436 -0.00017 0.00000 -0.00048 -0.00048 2.05389 R16 2.64315 -0.00034 0.00000 -0.00155 -0.00155 2.64159 R17 2.05340 -0.00002 0.00000 0.00001 0.00001 2.05340 R18 2.62937 0.00003 0.00000 0.00110 0.00110 2.63047 R19 2.05446 -0.00013 0.00000 -0.00036 -0.00036 2.05410 R20 2.05309 -0.00013 0.00000 -0.00015 -0.00015 2.05294 R21 2.66267 -0.00034 0.00000 -0.00186 -0.00186 2.66081 R22 2.65990 -0.00043 0.00000 -0.00051 -0.00051 2.65938 R23 2.62938 0.00003 0.00000 0.00097 0.00097 2.63035 R24 2.05309 -0.00013 0.00000 -0.00020 -0.00020 2.05289 R25 2.64314 -0.00034 0.00000 -0.00152 -0.00152 2.64162 R26 2.05446 -0.00013 0.00000 -0.00036 -0.00036 2.05410 R27 2.63748 -0.00026 0.00000 -0.00003 -0.00003 2.63745 R28 2.05340 -0.00002 0.00000 -0.00001 -0.00001 2.05339 R29 2.63345 0.00002 0.00000 -0.00031 -0.00031 2.63314 R30 2.05436 -0.00017 0.00000 -0.00048 -0.00048 2.05389 R31 2.05583 -0.00013 0.00000 -0.00034 -0.00034 2.05549 A1 2.22122 -0.00009 0.00000 0.00089 0.00088 2.22210 A2 2.05209 0.00000 0.00000 -0.00140 -0.00140 2.05069 A3 2.00974 0.00010 0.00000 0.00061 0.00061 2.01035 A4 2.17013 0.00042 0.00000 0.00103 0.00034 2.17047 A5 2.06843 0.00165 0.00000 0.01533 0.01468 2.08312 A6 2.02530 -0.00123 0.00000 -0.00371 -0.00444 2.02086 A7 2.17011 0.00042 0.00000 0.00086 0.00014 2.17026 A8 2.02531 -0.00123 0.00000 -0.00359 -0.00436 2.02095 A9 2.06843 0.00165 0.00000 0.01571 0.01503 2.08345 A10 2.22121 -0.00009 0.00000 0.00125 0.00124 2.22245 A11 2.05208 0.00000 0.00000 -0.00149 -0.00150 2.05058 A12 2.00976 0.00009 0.00000 0.00037 0.00036 2.01012 A13 2.07466 0.00001 0.00000 -0.00035 -0.00036 2.07430 A14 2.15203 -0.00000 0.00000 0.00067 0.00067 2.15270 A15 2.05650 -0.00001 0.00000 -0.00032 -0.00032 2.05618 A16 2.11690 -0.00000 0.00000 0.00017 0.00017 2.11707 A17 2.07703 -0.00004 0.00000 -0.00069 -0.00069 2.07634 A18 2.08925 0.00004 0.00000 0.00053 0.00053 2.08977 A19 2.09576 0.00005 0.00000 0.00015 0.00015 2.09591 A20 2.08998 0.00000 0.00000 0.00041 0.00041 2.09039 A21 2.09745 -0.00005 0.00000 -0.00057 -0.00057 2.09689 A22 2.08459 -0.00007 0.00000 -0.00040 -0.00040 2.08419 A23 2.10007 0.00004 0.00000 -0.00011 -0.00011 2.09995 A24 2.09851 0.00003 0.00000 0.00052 0.00052 2.09902 A25 2.10210 -0.00000 0.00000 -0.00002 -0.00002 2.10207 A26 2.09406 -0.00003 0.00000 0.00045 0.00045 2.09451 A27 2.08700 0.00004 0.00000 -0.00042 -0.00042 2.08658 A28 2.11045 0.00004 0.00000 0.00045 0.00045 2.11090 A29 2.09059 -0.00005 0.00000 0.00038 0.00038 2.09098 A30 2.08205 0.00002 0.00000 -0.00087 -0.00087 2.08118 A31 2.15204 -0.00000 0.00000 0.00060 0.00060 2.15263 A32 2.07464 0.00001 0.00000 -0.00021 -0.00021 2.07443 A33 2.05651 -0.00001 0.00000 -0.00039 -0.00039 2.05612 A34 2.11045 0.00004 0.00000 0.00053 0.00053 2.11098 A35 2.09061 -0.00006 0.00000 0.00005 0.00005 2.09066 A36 2.08204 0.00002 0.00000 -0.00062 -0.00062 2.08141 A37 2.10209 -0.00000 0.00000 -0.00011 -0.00011 2.10198 A38 2.08700 0.00004 0.00000 -0.00029 -0.00029 2.08671 A39 2.09406 -0.00003 0.00000 0.00040 0.00040 2.09447 A40 2.08460 -0.00007 0.00000 -0.00039 -0.00039 2.08421 A41 2.09850 0.00003 0.00000 0.00044 0.00044 2.09895 A42 2.10006 0.00004 0.00000 -0.00006 -0.00006 2.10000 A43 2.09575 0.00005 0.00000 0.00022 0.00022 2.09598 A44 2.09745 -0.00005 0.00000 -0.00063 -0.00063 2.09682 A45 2.08998 0.00000 0.00000 0.00041 0.00041 2.09039 A46 2.11689 -0.00000 0.00000 0.00012 0.00012 2.11701 A47 2.07703 -0.00004 0.00000 -0.00050 -0.00051 2.07652 A48 2.08925 0.00004 0.00000 0.00039 0.00039 2.08965 D1 3.08000 0.00232 0.00000 0.02954 0.02981 3.10981 D2 0.15709 -0.00220 0.00000 -0.04076 -0.04103 0.11606 D3 -0.04281 0.00187 0.00000 0.02208 0.02236 -0.02045 D4 -2.96571 -0.00265 0.00000 -0.04821 -0.04848 -3.01420 D5 0.17587 -0.00019 0.00000 0.00011 0.00010 0.17597 D6 -2.96572 -0.00016 0.00000 -0.00366 -0.00366 -2.96939 D7 -2.98412 0.00025 0.00000 0.00739 0.00739 -2.97673 D8 0.15747 0.00028 0.00000 0.00362 0.00362 0.16109 D9 1.04720 -0.00738 0.00000 0.00000 0.00000 1.04720 D10 -2.30824 -0.00264 0.00000 0.07273 0.07257 -2.23567 D11 -2.30820 -0.00264 0.00000 0.07088 0.07072 -2.23748 D12 0.61956 0.00210 0.00000 0.14361 0.14328 0.76284 D13 3.07984 0.00232 0.00000 0.03071 0.03099 3.11083 D14 -0.04294 0.00187 0.00000 0.02135 0.02163 -0.02131 D15 0.15697 -0.00220 0.00000 -0.04145 -0.04173 0.11524 D16 -2.96581 -0.00264 0.00000 -0.05081 -0.05109 -3.01690 D17 -2.96566 -0.00015 0.00000 -0.00123 -0.00124 -2.96689 D18 0.17576 -0.00018 0.00000 -0.00508 -0.00508 0.17068 D19 0.15751 0.00028 0.00000 0.00792 0.00792 0.16543 D20 -2.98425 0.00025 0.00000 0.00407 0.00407 -2.98018 D21 3.12976 -0.00006 0.00000 -0.00002 -0.00002 3.12974 D22 -0.00628 -0.00004 0.00000 -0.00298 -0.00298 -0.00926 D23 -0.01167 -0.00003 0.00000 0.00361 0.00361 -0.00806 D24 3.13547 -0.00001 0.00000 0.00065 0.00065 3.13612 D25 -3.12814 0.00004 0.00000 -0.00026 -0.00026 -3.12840 D26 0.02793 0.00006 0.00000 0.00193 0.00193 0.02986 D27 0.01328 0.00001 0.00000 -0.00407 -0.00407 0.00921 D28 -3.11383 0.00003 0.00000 -0.00188 -0.00188 -3.11571 D29 0.00314 0.00003 0.00000 -0.00154 -0.00154 0.00161 D30 -3.13925 0.00001 0.00000 -0.00197 -0.00197 -3.14122 D31 3.13915 0.00001 0.00000 0.00144 0.00144 3.14059 D32 -0.00325 -0.00000 0.00000 0.00101 0.00101 -0.00224 D33 0.00410 -0.00001 0.00000 -0.00019 -0.00019 0.00391 D34 3.13916 -0.00002 0.00000 0.00041 0.00041 3.13957 D35 -3.13669 0.00001 0.00000 0.00024 0.00024 -3.13645 D36 -0.00163 -0.00000 0.00000 0.00084 0.00084 -0.00079 D37 -0.00247 -0.00001 0.00000 -0.00028 -0.00028 -0.00275 D38 3.13098 -0.00001 0.00000 0.00029 0.00029 3.13127 D39 -3.13754 0.00000 0.00000 -0.00087 -0.00087 -3.13841 D40 -0.00408 0.00000 0.00000 -0.00030 -0.00030 -0.00439 D41 -0.00642 0.00001 0.00000 0.00247 0.00247 -0.00395 D42 3.12076 -0.00001 0.00000 0.00030 0.00030 3.12106 D43 -3.13991 0.00001 0.00000 0.00190 0.00190 -3.13801 D44 -0.01273 -0.00001 0.00000 -0.00027 -0.00027 -0.01300 D45 -3.12837 0.00004 0.00000 -0.00336 -0.00336 -3.13174 D46 0.02774 0.00006 0.00000 0.00006 0.00006 0.02779 D47 0.01322 0.00001 0.00000 0.00037 0.00037 0.01358 D48 -3.11386 0.00003 0.00000 0.00379 0.00379 -3.11007 D49 3.12995 -0.00006 0.00000 0.00225 0.00225 3.13221 D50 -0.00613 -0.00004 0.00000 0.00066 0.00066 -0.00547 D51 -0.01164 -0.00003 0.00000 -0.00131 -0.00131 -0.01294 D52 3.13546 -0.00001 0.00000 -0.00290 -0.00290 3.13256 D53 -0.00638 0.00001 0.00000 0.00141 0.00141 -0.00497 D54 -3.13990 0.00001 0.00000 0.00124 0.00124 -3.13866 D55 3.12077 -0.00001 0.00000 -0.00199 -0.00199 3.11878 D56 -0.01275 -0.00001 0.00000 -0.00216 -0.00216 -0.01491 D57 -0.00248 -0.00001 0.00000 -0.00225 -0.00225 -0.00473 D58 -3.13754 0.00000 0.00000 -0.00070 -0.00070 -3.13824 D59 3.13101 -0.00001 0.00000 -0.00209 -0.00209 3.12892 D60 -0.00405 0.00000 0.00000 -0.00054 -0.00054 -0.00459 D61 0.00408 -0.00001 0.00000 0.00131 0.00131 0.00539 D62 -3.13667 0.00001 0.00000 0.00193 0.00193 -3.13474 D63 3.13914 -0.00002 0.00000 -0.00023 -0.00023 3.13890 D64 -0.00162 -0.00000 0.00000 0.00039 0.00039 -0.00123 D65 0.00315 0.00003 0.00000 0.00047 0.00047 0.00362 D66 3.13920 0.00001 0.00000 0.00208 0.00208 3.14127 D67 -3.13928 0.00001 0.00000 -0.00014 -0.00014 -3.13942 D68 -0.00323 -0.00000 0.00000 0.00146 0.00146 -0.00177 Item Value Threshold Converged? Maximum Force 0.002152 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.098645 0.001800 NO RMS Displacement 0.030909 0.001200 NO Predicted change in Energy=-3.558865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182064 -0.321360 0.042316 2 6 0 0.061442 0.111081 1.295816 3 6 0 1.314799 -0.114547 2.019195 4 6 0 2.521782 0.318344 1.602948 5 6 0 3.809497 0.161294 2.290010 6 6 0 4.928208 0.863886 1.804723 7 6 0 6.171427 0.763325 2.425823 8 6 0 6.327815 -0.047261 3.551236 9 6 0 5.229283 -0.757816 4.043561 10 6 0 3.988165 -0.657562 3.421306 11 1 0 3.152237 -1.233222 3.808658 12 1 0 5.342507 -1.399416 4.913651 13 1 0 7.296065 -0.129917 4.037436 14 1 0 7.018728 1.317253 2.030183 15 1 0 4.812562 1.498007 0.928559 16 1 0 2.564460 0.854782 0.655017 17 6 0 -1.422128 -0.164888 -0.728082 18 6 0 -2.489035 0.657591 -0.318428 19 6 0 -3.647967 0.760296 -1.082474 20 6 0 -3.772069 0.049565 -2.279782 21 6 0 -2.720059 -0.761725 -2.707572 22 6 0 -1.560765 -0.864293 -1.941369 23 1 0 -0.744631 -1.498525 -2.280210 24 1 0 -2.801462 -1.314517 -3.639818 25 1 0 -4.676811 0.134249 -2.875589 26 1 0 -4.456626 1.404147 -0.746232 27 1 0 -2.404342 1.234901 0.597915 28 1 0 0.616998 -0.858245 -0.468937 29 1 0 -0.752215 0.544635 1.879650 30 1 0 1.216538 -0.550063 3.014996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348170 0.000000 3 C 2.488256 1.464612 0.000000 4 C 3.186781 2.488084 1.348134 0.000000 5 C 4.606260 3.877997 2.524470 1.467967 0.000000 6 C 5.534054 4.950870 3.749674 2.475725 1.407357 7 C 6.872008 6.247740 4.952055 3.767631 2.441229 8 C 7.400416 6.661788 5.242328 4.291314 2.824201 9 C 6.744117 5.917065 4.453654 3.800693 2.436287 10 C 5.377862 4.530747 3.067192 2.531619 1.407934 11 H 5.112180 4.204110 2.798177 2.769474 2.164014 12 H 7.443990 6.577232 5.123593 4.676317 3.416055 13 H 8.480568 7.740434 6.312612 5.377866 3.910813 14 H 7.647749 7.099153 5.880900 4.626324 3.420953 15 H 5.389045 4.963021 4.003019 2.663471 2.155571 16 H 3.049935 2.688645 2.088596 1.090027 2.168927 17 C 1.468250 2.524540 3.878251 4.606695 6.048568 18 C 2.531916 3.067473 4.530985 5.377273 6.835332 19 C 3.801002 4.453926 5.917325 6.743339 8.206474 20 C 4.291604 5.242566 6.662159 7.400027 8.853001 21 C 3.767921 4.952339 6.248299 6.871974 8.274231 22 C 2.476005 3.749970 4.951470 5.534257 6.913473 23 H 2.663893 4.003567 4.964023 5.389748 6.661981 24 H 4.626632 5.881244 7.099856 7.647859 9.002536 25 H 5.378151 6.312860 7.740814 8.480031 9.934866 26 H 4.676652 5.123956 6.577489 7.442836 8.893382 27 H 2.769325 2.798236 4.203933 5.110466 6.528982 28 H 1.090011 2.088681 2.689017 3.050454 4.340886 29 H 2.109695 1.091269 2.174061 3.293453 4.596147 30 H 3.293208 2.174152 1.091307 2.109899 2.784793 6 7 8 9 10 6 C 0.000000 7 C 1.393367 0.000000 8 C 2.416484 1.395730 0.000000 9 C 2.780820 2.412173 1.397871 0.000000 10 C 2.410772 2.788645 2.421427 1.391986 0.000000 11 H 3.401131 3.874783 3.399568 2.143667 1.086371 12 H 3.867766 3.399094 2.157621 1.086981 2.147484 13 H 3.402851 2.158700 1.086614 2.160066 3.405911 14 H 2.150965 1.086870 2.157050 3.400253 3.875491 15 H 1.087725 2.151296 3.400335 3.868543 3.397042 16 H 2.628537 4.019245 4.833694 4.602606 3.459258 17 C 6.913772 8.274707 8.853700 8.207399 6.836038 18 C 7.717889 9.085466 9.654426 8.977903 7.594034 19 C 9.049719 10.427303 11.029036 10.362744 8.978021 20 C 9.645782 11.023851 11.662667 11.029998 9.655240 21 C 9.027702 10.379598 11.024843 10.429278 9.087038 22 C 7.689380 9.028195 9.647069 9.051821 7.719562 23 H 7.378940 8.665713 9.280701 8.730772 7.457470 24 H 9.702384 11.028244 11.690204 11.128211 9.817845 25 H 10.709532 12.090698 12.745149 12.116151 10.740561 26 H 9.740348 11.109821 11.699529 11.019666 9.640203 27 H 7.440452 8.781085 9.306804 8.609042 7.239965 28 H 5.169312 6.469993 7.030854 6.453363 5.151604 29 H 5.689881 6.948594 7.298724 6.492858 5.127688 30 H 4.152169 5.159752 5.163866 4.147678 2.803312 11 12 13 14 15 11 H 0.000000 12 H 2.458844 0.000000 13 H 4.294290 2.489130 0.000000 14 H 4.961618 4.301674 2.490036 0.000000 15 H 4.302471 4.955488 4.299190 2.472533 0.000000 16 H 3.827622 5.561916 5.899023 4.684599 2.354257 17 C 6.530556 8.894577 9.935707 9.002934 6.661909 18 C 7.240992 9.640486 10.739734 9.815737 7.454836 19 C 8.610462 11.020277 12.115188 11.125521 8.727486 20 C 9.309171 11.701304 12.745315 11.688633 9.278326 21 C 8.784499 11.112815 12.092024 11.027804 8.664192 22 C 7.443877 9.743347 10.711155 9.702581 7.378092 23 H 7.233967 9.424155 10.316905 9.315463 7.082217 24 H 9.535876 11.810727 12.739841 11.640930 9.314167 25 H 10.384755 12.783236 13.827851 12.737808 10.314048 26 H 9.251894 11.658356 12.781337 11.806769 9.419744 27 H 6.875759 9.250885 10.382240 9.531654 7.229263 28 H 4.986568 7.183004 8.089981 7.208366 5.010756 29 H 4.703891 7.080264 8.359777 7.810709 5.725403 30 H 2.200804 4.620597 6.179204 6.174314 4.634566 16 17 18 19 20 16 H 0.000000 17 C 4.341149 0.000000 18 C 5.150174 1.408040 0.000000 19 C 6.451515 2.436374 1.391919 0.000000 20 C 7.029440 2.824179 2.421318 1.397887 0.000000 21 C 6.468867 2.441152 2.788519 2.412158 1.395680 22 C 5.168551 1.407286 2.410758 2.780900 2.416511 23 H 5.010359 2.155619 3.397111 3.868617 3.400289 24 H 7.207259 3.420879 3.875364 3.400210 2.156964 25 H 8.088285 3.910784 3.405778 2.160027 1.086607 26 H 7.180596 3.416194 2.147506 1.086984 2.157612 27 H 4.983648 2.163890 1.086345 2.143726 3.399536 28 H 2.826719 2.169317 3.459458 4.602828 4.833962 29 H 3.549120 2.784326 2.803720 4.148019 5.163863 30 H 3.059409 4.595819 5.128490 6.493821 7.299344 21 22 23 24 25 21 C 0.000000 22 C 1.393396 0.000000 23 H 2.151239 1.087721 0.000000 24 H 1.086870 2.150990 2.472437 0.000000 25 H 2.158675 3.402881 4.299124 2.489961 0.000000 26 H 3.399048 3.867841 4.955553 4.301575 2.489033 27 H 3.874589 3.400912 4.302309 4.961413 4.294274 28 H 4.019547 2.628829 2.354719 4.684927 5.899274 29 H 5.159612 4.151989 4.634543 6.174170 6.179253 30 H 6.949056 5.690141 5.725816 7.811227 8.360553 26 27 28 29 30 26 H 0.000000 27 H 2.459116 0.000000 28 H 5.562102 3.827261 0.000000 29 H 4.621329 2.202006 3.059195 0.000000 30 H 7.081706 4.705225 3.548551 2.522571 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3305019 0.1490621 0.1462933 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.4933544588 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001704 -0.001455 0.002874 Rot= 1.000000 0.000082 -0.000012 -0.000197 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.107396493 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001867159 0.004363386 -0.002082830 2 6 -0.003143581 -0.009543097 0.001552626 3 6 0.000230559 0.009444064 0.003428043 4 6 0.000827480 -0.004547213 -0.002920228 5 6 0.000232408 0.000628520 0.000128581 6 6 -0.000387327 -0.000337465 -0.000251901 7 6 0.000151346 -0.000071090 0.000252240 8 6 0.000110487 0.000218395 -0.000223803 9 6 -0.000415588 -0.000037272 -0.000005344 10 6 0.000143620 -0.000437776 0.000170455 11 1 -0.000002599 0.000069159 -0.000052256 12 1 0.000030441 0.000024489 0.000021265 13 1 -0.000012659 -0.000035454 -0.000011719 14 1 -0.000018288 0.000046291 -0.000009380 15 1 0.000039978 0.000044397 0.000022004 16 1 0.000043715 -0.000122319 0.000064352 17 6 0.000176145 -0.000016849 -0.000417996 18 6 -0.000149497 0.000296237 0.000059760 19 6 0.000172670 -0.000005077 0.000356731 20 6 0.000154925 -0.000121625 -0.000245872 21 6 -0.000285932 0.000036005 -0.000011839 22 6 0.000265903 0.000061411 0.000337639 23 1 -0.000037711 -0.000055706 -0.000005275 24 1 0.000030442 -0.000034943 0.000002403 25 1 0.000004630 0.000010990 0.000010186 26 1 -0.000026358 -0.000024107 -0.000009780 27 1 -0.000008982 -0.000122293 0.000039340 28 1 -0.000060445 0.000185208 -0.000052954 29 1 0.000109980 0.000220036 -0.000027641 30 1 -0.000042919 -0.000136301 -0.000116807 ------------------------------------------------------------------- Cartesian Forces: Max 0.009543097 RMS 0.001711299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005633930 RMS 0.000668418 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 6 out of 31 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= -3.51D-04 DEPred=-3.56D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.5579D+00 6.2187D-01 Trust test= 9.88D-01 RLast= 2.07D-01 DXMaxT set to 9.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00247 0.01306 0.01543 0.01632 Eigenvalues --- 0.01746 0.01759 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01783 0.01801 0.01836 0.01854 Eigenvalues --- 0.02108 0.02273 0.02497 0.02562 0.02761 Eigenvalues --- 0.03311 0.12442 0.14193 0.15671 0.15897 Eigenvalues --- 0.15939 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16026 0.16042 Eigenvalues --- 0.18617 0.20705 0.21870 0.21991 0.22000 Eigenvalues --- 0.22010 0.22026 0.22313 0.22877 0.23468 Eigenvalues --- 0.24963 0.25956 0.28559 0.30371 0.31676 Eigenvalues --- 0.34770 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34818 0.34833 Eigenvalues --- 0.34840 0.34874 0.34965 0.35251 0.38119 Eigenvalues --- 0.38225 0.38490 0.38569 0.39328 0.41494 Eigenvalues --- 0.41789 0.41790 0.41793 0.41810 0.42882 Eigenvalues --- 0.48832 0.62568 0.647641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.26398303D-05 EMin= 2.05318276D-03 Quartic linear search produced a step of 0.04449. Iteration 1 RMS(Cart)= 0.00748456 RMS(Int)= 0.00001868 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000132 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54767 0.00003 -0.00019 0.00007 -0.00012 2.54755 R2 2.77459 -0.00031 0.00016 -0.00092 -0.00076 2.77383 R3 2.05982 -0.00011 -0.00000 -0.00034 -0.00034 2.05948 R4 2.76772 0.00031 0.00036 0.00106 0.00142 2.76913 R5 2.06220 -0.00001 0.00006 -0.00012 -0.00005 2.06215 R6 2.54760 0.00007 -0.00019 0.00012 -0.00007 2.54754 R7 2.06227 -0.00005 0.00007 -0.00021 -0.00015 2.06213 R8 2.77406 -0.00011 0.00014 -0.00025 -0.00011 2.77395 R9 2.05985 -0.00011 -0.00000 -0.00035 -0.00035 2.05950 R10 2.65952 -0.00030 -0.00002 -0.00078 -0.00079 2.65873 R11 2.66061 0.00016 -0.00009 0.00055 0.00046 2.66107 R12 2.63308 0.00012 -0.00002 0.00037 0.00035 2.63343 R13 2.05550 0.00000 -0.00001 0.00001 0.00000 2.05550 R14 2.63755 -0.00014 0.00000 -0.00043 -0.00043 2.63712 R15 2.05389 0.00001 -0.00002 0.00006 0.00004 2.05393 R16 2.64159 0.00022 -0.00007 0.00067 0.00060 2.64219 R17 2.05340 -0.00001 0.00000 -0.00005 -0.00005 2.05335 R18 2.63047 -0.00026 0.00005 -0.00071 -0.00066 2.62981 R19 2.05410 0.00001 -0.00002 0.00002 0.00001 2.05410 R20 2.05294 -0.00005 -0.00001 -0.00018 -0.00019 2.05275 R21 2.66081 0.00009 -0.00008 0.00038 0.00030 2.66111 R22 2.65938 -0.00027 -0.00002 -0.00071 -0.00073 2.65866 R23 2.63035 -0.00022 0.00004 -0.00062 -0.00058 2.62977 R24 2.05289 -0.00003 -0.00001 -0.00014 -0.00015 2.05275 R25 2.64162 0.00024 -0.00007 0.00069 0.00063 2.64225 R26 2.05410 0.00000 -0.00002 0.00001 -0.00000 2.05410 R27 2.63745 -0.00012 -0.00000 -0.00037 -0.00037 2.63708 R28 2.05339 -0.00001 -0.00000 -0.00003 -0.00004 2.05336 R29 2.63314 0.00011 -0.00001 0.00034 0.00032 2.63346 R30 2.05389 0.00001 -0.00002 0.00006 0.00004 2.05392 R31 2.05549 0.00001 -0.00002 0.00002 0.00001 2.05550 A1 2.22210 -0.00016 0.00004 -0.00024 -0.00020 2.22190 A2 2.05069 0.00014 -0.00006 0.00056 0.00049 2.05118 A3 2.01035 0.00002 0.00003 -0.00029 -0.00027 2.01008 A4 2.17047 0.00010 0.00002 0.00015 0.00013 2.17060 A5 2.08312 0.00041 0.00065 0.00064 0.00126 2.08438 A6 2.02086 -0.00017 -0.00020 -0.00050 -0.00074 2.02012 A7 2.17026 0.00014 0.00001 0.00026 0.00024 2.17049 A8 2.02095 -0.00019 -0.00019 -0.00072 -0.00095 2.02000 A9 2.08345 0.00039 0.00067 0.00031 0.00095 2.08440 A10 2.22245 -0.00017 0.00006 -0.00047 -0.00041 2.22204 A11 2.05058 0.00012 -0.00007 0.00051 0.00045 2.05103 A12 2.01012 0.00005 0.00002 -0.00005 -0.00004 2.01008 A13 2.07430 -0.00001 -0.00002 -0.00012 -0.00014 2.07416 A14 2.15270 -0.00016 0.00003 -0.00048 -0.00045 2.15225 A15 2.05618 0.00017 -0.00001 0.00062 0.00060 2.05678 A16 2.11707 -0.00008 0.00001 -0.00034 -0.00033 2.11674 A17 2.07634 0.00009 -0.00003 0.00047 0.00044 2.07677 A18 2.08977 -0.00001 0.00002 -0.00014 -0.00012 2.08966 A19 2.09591 -0.00002 0.00001 -0.00006 -0.00005 2.09586 A20 2.09039 -0.00003 0.00002 -0.00019 -0.00017 2.09022 A21 2.09689 0.00005 -0.00003 0.00025 0.00022 2.09711 A22 2.08419 0.00005 -0.00002 0.00021 0.00019 2.08439 A23 2.09995 -0.00000 -0.00001 0.00000 0.00000 2.09995 A24 2.09902 -0.00004 0.00002 -0.00022 -0.00019 2.09883 A25 2.10207 -0.00003 -0.00000 -0.00009 -0.00009 2.10199 A26 2.09451 -0.00002 0.00002 -0.00022 -0.00020 2.09431 A27 2.08658 0.00005 -0.00002 0.00031 0.00029 2.08687 A28 2.11090 -0.00009 0.00002 -0.00038 -0.00037 2.11054 A29 2.09098 -0.00002 0.00002 -0.00018 -0.00017 2.09081 A30 2.08118 0.00011 -0.00004 0.00062 0.00058 2.08177 A31 2.15263 -0.00020 0.00003 -0.00049 -0.00047 2.15216 A32 2.07443 -0.00001 -0.00001 -0.00022 -0.00024 2.07419 A33 2.05612 0.00021 -0.00002 0.00074 0.00072 2.05684 A34 2.11098 -0.00012 0.00002 -0.00049 -0.00047 2.11051 A35 2.09066 0.00001 0.00000 0.00011 0.00010 2.09076 A36 2.08141 0.00010 -0.00003 0.00048 0.00044 2.08186 A37 2.10198 -0.00002 -0.00000 0.00000 -0.00000 2.10198 A38 2.08671 0.00004 -0.00001 0.00021 0.00019 2.08690 A39 2.09447 -0.00002 0.00002 -0.00020 -0.00019 2.09428 A40 2.08421 0.00004 -0.00002 0.00021 0.00019 2.08440 A41 2.09895 -0.00003 0.00002 -0.00016 -0.00014 2.09881 A42 2.10000 -0.00001 -0.00000 -0.00003 -0.00003 2.09996 A43 2.09598 -0.00004 0.00001 -0.00013 -0.00012 2.09585 A44 2.09682 0.00006 -0.00003 0.00035 0.00032 2.09714 A45 2.09039 -0.00002 0.00002 -0.00021 -0.00019 2.09020 A46 2.11701 -0.00008 0.00001 -0.00030 -0.00029 2.11672 A47 2.07652 0.00008 -0.00002 0.00035 0.00032 2.07684 A48 2.08965 0.00000 0.00002 -0.00006 -0.00004 2.08960 D1 3.10981 0.00139 0.00133 -0.00089 0.00046 3.11027 D2 0.11606 -0.00151 -0.00183 -0.00328 -0.00512 0.11095 D3 -0.02045 0.00134 0.00099 -0.00405 -0.00304 -0.02349 D4 -3.01420 -0.00157 -0.00216 -0.00644 -0.00861 -3.02281 D5 0.17597 -0.00008 0.00000 -0.00674 -0.00673 0.16924 D6 -2.96939 0.00003 -0.00016 -0.00077 -0.00093 -2.97032 D7 -2.97673 -0.00002 0.00033 -0.00364 -0.00331 -2.98004 D8 0.16109 0.00008 0.00016 0.00233 0.00249 0.16359 D9 1.04720 -0.00563 0.00000 0.00000 -0.00000 1.04720 D10 -2.23567 -0.00283 0.00323 -0.00121 0.00201 -2.23366 D11 -2.23748 -0.00278 0.00315 0.00240 0.00554 -2.23194 D12 0.76284 0.00002 0.00637 0.00119 0.00755 0.77039 D13 3.11083 0.00135 0.00138 -0.00416 -0.00277 3.10806 D14 -0.02131 0.00135 0.00096 -0.00322 -0.00225 -0.02356 D15 0.11524 -0.00150 -0.00186 -0.00283 -0.00470 0.11053 D16 -3.01690 -0.00150 -0.00227 -0.00190 -0.00418 -3.02109 D17 -2.96689 -0.00005 -0.00006 -0.00878 -0.00883 -2.97573 D18 0.17068 0.00003 -0.00023 -0.00407 -0.00430 0.16638 D19 0.16543 -0.00004 0.00035 -0.00969 -0.00934 0.15609 D20 -2.98018 0.00003 0.00018 -0.00499 -0.00481 -2.98499 D21 3.12974 -0.00002 -0.00000 -0.00040 -0.00040 3.12933 D22 -0.00926 0.00005 -0.00013 0.00367 0.00354 -0.00572 D23 -0.00806 -0.00009 0.00016 -0.00485 -0.00468 -0.01275 D24 3.13612 -0.00002 0.00003 -0.00077 -0.00074 3.13538 D25 -3.12840 0.00001 -0.00001 0.00026 0.00025 -3.12816 D26 0.02986 -0.00005 0.00009 -0.00375 -0.00366 0.02620 D27 0.00921 0.00009 -0.00018 0.00491 0.00473 0.01394 D28 -3.11571 0.00003 -0.00008 0.00091 0.00082 -3.11489 D29 0.00161 0.00005 -0.00007 0.00261 0.00254 0.00414 D30 -3.14122 0.00005 -0.00009 0.00329 0.00320 -3.13802 D31 3.14059 -0.00002 0.00006 -0.00150 -0.00143 3.13915 D32 -0.00224 -0.00002 0.00004 -0.00082 -0.00077 -0.00301 D33 0.00391 -0.00000 -0.00001 -0.00029 -0.00030 0.00361 D34 3.13957 -0.00001 0.00002 -0.00037 -0.00036 3.13921 D35 -3.13645 -0.00001 0.00001 -0.00098 -0.00097 -3.13741 D36 -0.00079 -0.00002 0.00004 -0.00106 -0.00102 -0.00181 D37 -0.00275 0.00000 -0.00001 0.00038 0.00037 -0.00238 D38 3.13127 0.00000 0.00001 0.00040 0.00041 3.13169 D39 -3.13841 0.00001 -0.00004 0.00046 0.00042 -3.13799 D40 -0.00439 0.00001 -0.00001 0.00048 0.00047 -0.00392 D41 -0.00395 -0.00004 0.00011 -0.00277 -0.00266 -0.00661 D42 3.12106 0.00001 0.00001 0.00121 0.00122 3.12228 D43 -3.13801 -0.00004 0.00008 -0.00279 -0.00270 -3.14072 D44 -0.01300 0.00001 -0.00001 0.00119 0.00118 -0.01182 D45 -3.13174 0.00009 -0.00015 0.00530 0.00515 -3.12658 D46 0.02779 0.00000 0.00000 -0.00063 -0.00062 0.02717 D47 0.01358 -0.00002 0.00002 -0.00060 -0.00059 0.01299 D48 -3.11007 -0.00010 0.00017 -0.00653 -0.00637 -3.11644 D49 3.13221 -0.00007 0.00010 -0.00390 -0.00380 3.12840 D50 -0.00547 -0.00003 0.00003 -0.00179 -0.00176 -0.00724 D51 -0.01294 0.00003 -0.00006 0.00173 0.00167 -0.01127 D52 3.13256 0.00006 -0.00013 0.00384 0.00371 3.13628 D53 -0.00497 -0.00002 0.00006 -0.00186 -0.00179 -0.00677 D54 -3.13866 -0.00003 0.00006 -0.00238 -0.00232 -3.14098 D55 3.11878 0.00006 -0.00009 0.00404 0.00395 3.12273 D56 -0.01491 0.00005 -0.00010 0.00352 0.00342 -0.01149 D57 -0.00473 0.00005 -0.00010 0.00321 0.00311 -0.00162 D58 -3.13824 0.00001 -0.00003 0.00022 0.00019 -3.13806 D59 3.12892 0.00006 -0.00009 0.00374 0.00364 3.13257 D60 -0.00459 0.00001 -0.00002 0.00074 0.00072 -0.00388 D61 0.00539 -0.00004 0.00006 -0.00209 -0.00203 0.00336 D62 -3.13474 -0.00005 0.00009 -0.00328 -0.00320 -3.13794 D63 3.13890 0.00001 -0.00001 0.00091 0.00090 3.13980 D64 -0.00123 -0.00000 0.00002 -0.00029 -0.00027 -0.00150 D65 0.00362 -0.00000 0.00002 -0.00040 -0.00038 0.00324 D66 3.14127 -0.00004 0.00009 -0.00252 -0.00243 3.13884 D67 -3.13942 0.00001 -0.00001 0.00079 0.00078 -3.13864 D68 -0.00177 -0.00003 0.00006 -0.00133 -0.00127 -0.00304 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.023569 0.001800 NO RMS Displacement 0.007487 0.001200 NO Predicted change in Energy=-7.151817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180774 -0.319609 0.038400 2 6 0 0.062551 0.110375 1.292712 3 6 0 1.316499 -0.116412 2.016223 4 6 0 2.523527 0.317493 1.601282 5 6 0 3.810213 0.161821 2.290458 6 6 0 4.931118 0.856582 1.800200 7 6 0 6.173540 0.757195 2.423497 8 6 0 6.326743 -0.046618 3.553914 9 6 0 5.225875 -0.751697 4.049778 10 6 0 3.986021 -0.652775 3.425573 11 1 0 3.147784 -1.222852 3.815901 12 1 0 5.336944 -1.387739 4.924220 13 1 0 7.294262 -0.128626 4.041616 14 1 0 7.022267 1.307407 2.025675 15 1 0 4.817693 1.486589 0.920784 16 1 0 2.567244 0.853892 0.653590 17 6 0 -1.420441 -0.161344 -0.731504 18 6 0 -2.490120 0.654734 -0.315775 19 6 0 -3.651003 0.754720 -1.076655 20 6 0 -3.773592 0.049403 -2.277702 21 6 0 -2.719590 -0.756428 -2.710247 22 6 0 -1.558418 -0.857368 -1.946362 23 1 0 -0.741471 -1.489190 -2.287749 24 1 0 -2.800845 -1.307223 -3.643709 25 1 0 -4.680054 0.132207 -2.871120 26 1 0 -4.462951 1.391675 -0.735246 27 1 0 -2.407858 1.224634 0.605324 28 1 0 0.619011 -0.852708 -0.475294 29 1 0 -0.749141 0.547554 1.876526 30 1 0 1.217305 -0.555693 3.010193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348107 0.000000 3 C 2.488956 1.465362 0.000000 4 C 3.187749 2.488879 1.348098 0.000000 5 C 4.607768 3.878545 2.524130 1.467910 0.000000 6 C 5.533426 4.951495 3.749514 2.475212 1.406937 7 C 6.872081 6.248298 4.951758 3.767223 2.440795 8 C 7.401429 6.661665 5.241366 4.290664 2.823595 9 C 6.746088 5.916459 4.452207 3.800129 2.435943 10 C 5.380161 4.530465 3.065991 2.531472 1.408177 11 H 5.115140 4.202694 2.795828 2.768916 2.164049 12 H 7.446969 6.576580 5.122177 4.676007 3.415954 13 H 8.481650 7.740235 6.311578 5.377189 3.910180 14 H 7.647237 7.099842 5.880743 4.625872 3.420492 15 H 5.387544 4.964239 4.003494 2.663280 2.155466 16 H 3.050766 2.689755 2.088690 1.089841 2.168702 17 C 1.467847 2.523994 3.878513 4.607175 6.049499 18 C 2.531375 3.065891 4.530257 5.378243 6.835906 19 C 3.800003 4.451917 5.916151 6.744430 8.207236 20 C 4.290552 5.240951 6.661405 7.400817 8.854085 21 C 3.767154 4.951296 6.248132 6.872617 8.275781 22 C 2.475150 3.749089 4.951388 5.534289 6.914593 23 H 2.663319 4.003094 4.964266 5.389701 6.663606 24 H 4.625806 5.880210 7.099675 7.648436 9.004361 25 H 5.377077 6.311123 7.739934 8.481055 9.936166 26 H 4.675902 5.121964 6.576242 7.444737 8.894531 27 H 2.768753 2.795890 4.202366 5.112084 6.529446 28 H 1.089831 2.088784 2.690033 3.051019 4.343089 29 H 2.110384 1.091241 2.174220 3.292271 4.594327 30 H 3.292706 2.174131 1.091230 2.110379 2.784963 6 7 8 9 10 6 C 0.000000 7 C 1.393553 0.000000 8 C 2.416413 1.395503 0.000000 9 C 2.781015 2.412388 1.398188 0.000000 10 C 2.411059 2.788801 2.421338 1.391637 0.000000 11 H 3.401084 3.874864 3.399698 2.143629 1.086271 12 H 3.867968 3.399154 2.157788 1.086984 2.147348 13 H 3.402798 2.158473 1.086587 2.160211 3.405686 14 H 2.151043 1.086891 2.157000 3.400577 3.875669 15 H 1.087725 2.151391 3.400195 3.868739 3.397429 16 H 2.627283 4.018368 4.832869 4.602208 3.459315 17 C 6.912886 8.274436 8.854199 8.208696 6.837590 18 C 7.719641 9.086974 9.654194 8.976228 7.592606 19 C 9.052042 10.429416 11.029040 10.360915 8.976371 20 C 9.646387 11.024866 11.663350 11.030374 9.655672 21 C 9.026586 10.379505 11.026317 10.432083 9.089788 22 C 7.686900 9.026940 9.648115 9.054915 7.722717 23 H 7.375109 8.663686 9.282548 8.735980 7.462629 24 H 9.700590 11.027801 11.692210 11.132231 9.821640 25 H 10.710769 12.092315 12.746083 12.116416 10.740829 26 H 9.744914 11.113738 11.699705 11.016526 9.637289 27 H 7.444714 8.784341 9.306102 8.604884 7.236033 28 H 5.166605 6.468969 7.032958 6.458302 5.156888 29 H 5.689171 6.947419 7.296219 6.489367 5.124656 30 H 4.153433 5.160635 5.163443 4.145815 2.801384 11 12 13 14 15 11 H 0.000000 12 H 2.459264 0.000000 13 H 4.294363 2.489066 0.000000 14 H 4.961727 4.301824 2.490018 0.000000 15 H 4.302484 4.955692 4.299059 2.472455 0.000000 16 H 3.827545 5.561872 5.898199 4.683536 2.352917 17 C 6.532562 8.896826 9.936287 9.002143 6.660334 18 C 7.237543 9.638058 10.739396 9.818038 7.458229 19 C 8.606474 11.017432 12.115107 11.128729 8.731793 20 C 9.308924 11.701919 12.746092 11.689832 9.279331 21 C 8.788301 11.117165 12.093759 11.026882 8.661763 22 C 7.448865 9.748446 10.712464 9.700076 7.373565 23 H 7.242360 9.432387 10.319157 9.311402 7.074903 24 H 9.541440 11.816916 12.742233 11.639232 9.310323 25 H 10.384001 12.783497 13.828890 12.739859 10.316011 26 H 9.245106 11.653010 12.781306 11.812706 9.427715 27 H 6.867543 9.244421 10.381260 9.536850 7.237177 28 H 4.994602 7.190264 8.092326 7.205735 5.005025 29 H 4.699100 7.076314 8.357103 7.809891 5.725807 30 H 2.195681 4.618140 6.178643 6.175597 4.636738 16 17 18 19 20 16 H 0.000000 17 C 4.341754 0.000000 18 C 5.153277 1.408200 0.000000 19 C 6.455245 2.435921 1.391613 0.000000 20 C 7.031777 2.823555 2.421339 1.398218 0.000000 21 C 6.469864 2.440765 2.788822 2.412410 1.395485 22 C 5.168100 1.406900 2.411086 2.781031 2.416405 23 H 5.008903 2.155475 3.397479 3.868754 3.400166 24 H 7.207884 3.420452 3.875690 3.400609 2.156999 25 H 8.091214 3.910141 3.405677 2.160225 1.086589 26 H 7.186218 3.415955 2.147348 1.086983 2.157795 27 H 4.989131 2.164033 1.086267 2.143661 3.399740 28 H 2.825328 2.168638 3.458977 4.602008 4.832954 29 H 3.547933 2.784780 2.801549 4.145479 5.162661 30 H 3.059876 4.594944 5.125641 6.489987 7.296371 21 22 23 24 25 21 C 0.000000 22 C 1.393567 0.000000 23 H 2.151371 1.087725 0.000000 24 H 1.086890 2.151042 2.472400 0.000000 25 H 2.158465 3.402800 4.299033 2.490036 0.000000 26 H 3.399159 3.867985 4.955710 4.301837 2.489046 27 H 3.874893 3.401086 4.302506 4.961756 4.294407 28 H 4.018773 2.627786 2.353936 4.684107 5.898316 29 H 5.159604 4.152494 4.635684 6.174356 6.177761 30 H 6.947148 5.688856 5.725069 7.809273 8.357146 26 27 28 29 30 26 H 0.000000 27 H 2.459357 0.000000 28 H 5.561580 3.826882 0.000000 29 H 4.618039 2.196755 3.060004 0.000000 30 H 7.077137 4.700508 3.548914 2.523741 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3330693 0.1490868 0.1462352 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.5186365689 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000425 0.000599 -0.000601 Rot= 1.000000 -0.000001 0.000031 0.000055 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.107401986 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002058908 0.004716593 -0.001944649 2 6 -0.002576792 -0.009339901 0.001529525 3 6 -0.000113236 0.009377834 0.003098070 4 6 0.000676123 -0.004529566 -0.002653887 5 6 0.000137972 -0.000086927 -0.000194506 6 6 -0.000207383 0.000070657 0.000064104 7 6 0.000105885 -0.000041785 0.000107425 8 6 0.000030098 0.000098433 -0.000083652 9 6 -0.000105604 -0.000061913 -0.000035683 10 6 0.000022027 0.000030935 0.000173958 11 1 0.000002221 0.000004652 -0.000019670 12 1 0.000035490 -0.000007083 -0.000003400 13 1 -0.000003382 -0.000012027 0.000018493 14 1 0.000000107 -0.000021998 -0.000027964 15 1 0.000028004 -0.000009462 -0.000008076 16 1 0.000002801 -0.000016820 -0.000007669 17 6 -0.000065300 -0.000124050 -0.000072198 18 6 -0.000137238 -0.000052366 0.000070053 19 6 0.000070228 0.000068118 0.000036566 20 6 0.000030691 -0.000115237 -0.000026948 21 6 -0.000130518 0.000032724 -0.000033661 22 6 0.000091974 0.000035219 0.000105523 23 1 -0.000005074 0.000012416 -0.000023461 24 1 0.000019916 0.000017489 -0.000012360 25 1 -0.000006414 0.000024808 0.000003917 26 1 -0.000010070 0.000018512 -0.000038103 27 1 0.000034888 0.000028085 -0.000027940 28 1 -0.000008058 -0.000065686 0.000033606 29 1 0.000016151 -0.000027958 0.000001876 30 1 0.000005582 -0.000023699 -0.000029288 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377834 RMS 0.001674633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523866 RMS 0.000649830 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 6 out of 31 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= -5.49D-06 DEPred=-7.15D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 1.5579D+00 8.6672D-02 Trust test= 7.68D-01 RLast= 2.89D-02 DXMaxT set to 9.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00212 0.00248 0.01235 0.01541 0.01679 Eigenvalues --- 0.01743 0.01759 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01767 0.01789 0.01795 0.01844 0.02100 Eigenvalues --- 0.02222 0.02418 0.02475 0.02612 0.02777 Eigenvalues --- 0.03311 0.12249 0.14192 0.15668 0.15800 Eigenvalues --- 0.15931 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16023 0.16031 Eigenvalues --- 0.18588 0.20670 0.21843 0.21992 0.22000 Eigenvalues --- 0.22013 0.22025 0.22317 0.22710 0.23469 Eigenvalues --- 0.24962 0.25866 0.28584 0.30150 0.31664 Eigenvalues --- 0.34760 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34817 0.34833 Eigenvalues --- 0.34847 0.34882 0.34937 0.35227 0.37008 Eigenvalues --- 0.38226 0.38360 0.38568 0.39450 0.41544 Eigenvalues --- 0.41790 0.41791 0.41792 0.41809 0.42884 Eigenvalues --- 0.48890 0.62569 0.647601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.83401297D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73492 0.26508 Iteration 1 RMS(Cart)= 0.00303539 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 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 2.54755 -0.00002 0.00003 -0.00011 -0.00008 2.54747 R2 2.77383 0.00009 0.00020 -0.00001 0.00019 2.77402 R3 2.05948 0.00001 0.00009 -0.00008 0.00001 2.05950 R4 2.76913 -0.00001 -0.00038 0.00048 0.00011 2.76924 R5 2.06215 -0.00002 0.00001 -0.00007 -0.00006 2.06209 R6 2.54754 -0.00000 0.00002 -0.00007 -0.00005 2.54749 R7 2.06213 -0.00002 0.00004 -0.00010 -0.00006 2.06206 R8 2.77395 0.00004 0.00003 0.00006 0.00009 2.77403 R9 2.05950 -0.00000 0.00009 -0.00011 -0.00002 2.05949 R10 2.65873 -0.00007 0.00021 -0.00043 -0.00022 2.65851 R11 2.66107 0.00008 -0.00012 0.00033 0.00021 2.66127 R12 2.63343 0.00009 -0.00009 0.00031 0.00021 2.63365 R13 2.05550 -0.00000 -0.00000 0.00000 0.00000 2.05550 R14 2.63712 -0.00008 0.00011 -0.00029 -0.00017 2.63695 R15 2.05393 -0.00000 -0.00001 0.00002 0.00001 2.05393 R16 2.64219 0.00005 -0.00016 0.00032 0.00016 2.64235 R17 2.05335 0.00001 0.00001 -0.00000 0.00001 2.05336 R18 2.62981 -0.00004 0.00018 -0.00031 -0.00014 2.62968 R19 2.05410 0.00000 -0.00000 0.00002 0.00002 2.05412 R20 2.05275 -0.00001 0.00005 -0.00009 -0.00004 2.05272 R21 2.66111 0.00006 -0.00008 0.00024 0.00015 2.66127 R22 2.65866 -0.00005 0.00019 -0.00036 -0.00016 2.65849 R23 2.62977 -0.00002 0.00015 -0.00024 -0.00008 2.62968 R24 2.05275 -0.00001 0.00004 -0.00006 -0.00002 2.05273 R25 2.64225 0.00004 -0.00017 0.00029 0.00013 2.64238 R26 2.05410 0.00001 0.00000 0.00002 0.00002 2.05412 R27 2.63708 -0.00006 0.00010 -0.00024 -0.00014 2.63695 R28 2.05336 0.00001 0.00001 0.00000 0.00001 2.05337 R29 2.63346 0.00009 -0.00009 0.00029 0.00020 2.63366 R30 2.05392 0.00000 -0.00001 0.00002 0.00001 2.05393 R31 2.05550 -0.00000 -0.00000 -0.00000 -0.00000 2.05550 A1 2.22190 0.00001 0.00005 -0.00010 -0.00005 2.22185 A2 2.05118 -0.00002 -0.00013 0.00008 -0.00005 2.05113 A3 2.01008 0.00001 0.00007 0.00002 0.00009 2.01017 A4 2.17060 0.00011 -0.00003 0.00006 0.00003 2.17063 A5 2.08438 0.00032 -0.00033 0.00045 0.00011 2.08449 A6 2.02012 -0.00011 0.00019 -0.00035 -0.00015 2.01997 A7 2.17049 0.00010 -0.00006 0.00013 0.00006 2.17056 A8 2.02000 -0.00010 0.00025 -0.00028 -0.00002 2.01998 A9 2.08440 0.00032 -0.00025 0.00042 0.00017 2.08457 A10 2.22204 0.00002 0.00011 -0.00011 -0.00001 2.22203 A11 2.05103 -0.00001 -0.00012 0.00013 0.00001 2.05103 A12 2.01008 -0.00001 0.00001 -0.00001 0.00000 2.01008 A13 2.07416 -0.00001 0.00004 -0.00001 0.00003 2.07418 A14 2.15225 0.00000 0.00012 -0.00024 -0.00012 2.15213 A15 2.05678 0.00000 -0.00016 0.00025 0.00009 2.05687 A16 2.11674 0.00000 0.00009 -0.00012 -0.00003 2.11671 A17 2.07677 0.00002 -0.00012 0.00028 0.00017 2.07694 A18 2.08966 -0.00003 0.00003 -0.00017 -0.00013 2.08952 A19 2.09586 -0.00001 0.00001 -0.00004 -0.00003 2.09583 A20 2.09022 -0.00001 0.00005 -0.00011 -0.00007 2.09015 A21 2.09711 0.00002 -0.00006 0.00016 0.00010 2.09721 A22 2.08439 0.00001 -0.00005 0.00010 0.00005 2.08444 A23 2.09995 0.00002 -0.00000 0.00009 0.00009 2.10004 A24 2.09883 -0.00003 0.00005 -0.00020 -0.00015 2.09868 A25 2.10199 0.00000 0.00002 -0.00003 -0.00001 2.10198 A26 2.09431 -0.00004 0.00005 -0.00024 -0.00019 2.09412 A27 2.08687 0.00003 -0.00008 0.00027 0.00020 2.08706 A28 2.11054 -0.00001 0.00010 -0.00016 -0.00007 2.11047 A29 2.09081 -0.00001 0.00004 -0.00018 -0.00013 2.09068 A30 2.08177 0.00002 -0.00015 0.00034 0.00018 2.08195 A31 2.15216 -0.00000 0.00013 -0.00028 -0.00016 2.15200 A32 2.07419 0.00001 0.00006 0.00001 0.00008 2.07427 A33 2.05684 -0.00001 -0.00019 0.00027 0.00008 2.05691 A34 2.11051 -0.00000 0.00013 -0.00019 -0.00006 2.11045 A35 2.09076 -0.00002 -0.00003 -0.00012 -0.00014 2.09062 A36 2.08186 0.00002 -0.00012 0.00029 0.00018 2.08204 A37 2.10198 0.00000 0.00000 -0.00001 -0.00001 2.10197 A38 2.08690 0.00003 -0.00005 0.00024 0.00019 2.08709 A39 2.09428 -0.00003 0.00005 -0.00023 -0.00018 2.09409 A40 2.08440 0.00001 -0.00005 0.00010 0.00005 2.08445 A41 2.09881 -0.00003 0.00004 -0.00018 -0.00014 2.09866 A42 2.09996 0.00002 0.00001 0.00008 0.00009 2.10005 A43 2.09585 -0.00001 0.00003 -0.00006 -0.00003 2.09582 A44 2.09714 0.00001 -0.00008 0.00017 0.00009 2.09723 A45 2.09020 -0.00001 0.00005 -0.00011 -0.00006 2.09013 A46 2.11672 0.00000 0.00008 -0.00011 -0.00003 2.11669 A47 2.07684 0.00002 -0.00009 0.00022 0.00013 2.07697 A48 2.08960 -0.00002 0.00001 -0.00011 -0.00010 2.08951 D1 3.11027 0.00137 -0.00012 -0.00084 -0.00096 3.10931 D2 0.11095 -0.00140 0.00136 -0.00220 -0.00084 0.11010 D3 -0.02349 0.00142 0.00081 0.00030 0.00111 -0.02238 D4 -3.02281 -0.00135 0.00228 -0.00106 0.00122 -3.02158 D5 0.16924 0.00003 0.00178 -0.00183 -0.00005 0.16919 D6 -2.97032 -0.00000 0.00025 -0.00156 -0.00131 -2.97163 D7 -2.98004 -0.00002 0.00088 -0.00295 -0.00208 -2.98211 D8 0.16359 -0.00005 -0.00066 -0.00267 -0.00334 0.16025 D9 1.04720 -0.00552 0.00000 0.00000 -0.00000 1.04720 D10 -2.23366 -0.00277 -0.00053 0.00229 0.00176 -2.23190 D11 -2.23194 -0.00282 -0.00147 0.00137 -0.00009 -2.23203 D12 0.77039 -0.00007 -0.00200 0.00366 0.00166 0.77205 D13 3.10806 0.00142 0.00073 0.00058 0.00131 3.10937 D14 -0.02356 0.00141 0.00060 0.00015 0.00074 -0.02282 D15 0.11053 -0.00139 0.00125 -0.00174 -0.00049 0.11004 D16 -3.02109 -0.00141 0.00111 -0.00217 -0.00106 -3.02215 D17 -2.97573 0.00002 0.00234 0.00299 0.00533 -2.97039 D18 0.16638 -0.00001 0.00114 0.00265 0.00379 0.17017 D19 0.15609 0.00003 0.00248 0.00341 0.00589 0.16198 D20 -2.98499 0.00000 0.00127 0.00307 0.00434 -2.98064 D21 3.12933 0.00001 0.00011 -0.00025 -0.00014 3.12919 D22 -0.00572 -0.00002 -0.00094 -0.00025 -0.00119 -0.00691 D23 -0.01275 0.00004 0.00124 0.00007 0.00131 -0.01143 D24 3.13538 0.00001 0.00020 0.00008 0.00027 3.13566 D25 -3.12816 -0.00001 -0.00007 0.00006 -0.00001 -3.12817 D26 0.02620 0.00002 0.00097 0.00027 0.00124 0.02744 D27 0.01394 -0.00004 -0.00125 -0.00028 -0.00154 0.01241 D28 -3.11489 -0.00001 -0.00022 -0.00007 -0.00029 -3.11518 D29 0.00414 -0.00002 -0.00067 0.00008 -0.00059 0.00355 D30 -3.13802 -0.00003 -0.00085 -0.00039 -0.00124 -3.13925 D31 3.13915 0.00001 0.00038 0.00008 0.00046 3.13961 D32 -0.00301 -0.00000 0.00020 -0.00039 -0.00018 -0.00319 D33 0.00361 0.00000 0.00008 -0.00003 0.00005 0.00366 D34 3.13921 -0.00001 0.00009 -0.00039 -0.00029 3.13892 D35 -3.13741 0.00002 0.00026 0.00044 0.00070 -3.13672 D36 -0.00181 0.00001 0.00027 0.00008 0.00036 -0.00145 D37 -0.00238 -0.00001 -0.00010 -0.00018 -0.00027 -0.00266 D38 3.13169 -0.00001 -0.00011 -0.00017 -0.00028 3.13141 D39 -3.13799 0.00000 -0.00011 0.00018 0.00007 -3.13792 D40 -0.00392 0.00000 -0.00012 0.00018 0.00006 -0.00386 D41 -0.00661 0.00003 0.00070 0.00034 0.00105 -0.00557 D42 3.12228 -0.00000 -0.00032 0.00012 -0.00020 3.12208 D43 -3.14072 0.00003 0.00072 0.00034 0.00105 -3.13966 D44 -0.01182 -0.00000 -0.00031 0.00012 -0.00019 -0.01201 D45 -3.12658 -0.00005 -0.00137 -0.00035 -0.00171 -3.12830 D46 0.02717 0.00001 0.00017 0.00029 0.00046 0.02763 D47 0.01299 -0.00001 0.00016 -0.00062 -0.00047 0.01253 D48 -3.11644 0.00004 0.00169 0.00002 0.00171 -3.11473 D49 3.12840 0.00003 0.00101 -0.00014 0.00087 3.12927 D50 -0.00724 0.00001 0.00047 -0.00008 0.00039 -0.00684 D51 -0.01127 -0.00000 -0.00044 0.00012 -0.00032 -0.01159 D52 3.13628 -0.00002 -0.00098 0.00019 -0.00080 3.13548 D53 -0.00677 0.00003 0.00048 0.00070 0.00118 -0.00559 D54 -3.14098 0.00004 0.00062 0.00084 0.00145 -3.13953 D55 3.12273 -0.00002 -0.00105 0.00006 -0.00099 3.12174 D56 -0.01149 -0.00002 -0.00091 0.00020 -0.00071 -0.01220 D57 -0.00162 -0.00003 -0.00082 -0.00026 -0.00108 -0.00270 D58 -3.13806 0.00000 -0.00005 0.00028 0.00024 -3.13782 D59 3.13257 -0.00003 -0.00097 -0.00039 -0.00136 3.13121 D60 -0.00388 -0.00000 -0.00019 0.00015 -0.00004 -0.00392 D61 0.00336 0.00001 0.00054 -0.00024 0.00030 0.00366 D62 -3.13794 0.00003 0.00085 0.00050 0.00135 -3.13659 D63 3.13980 -0.00002 -0.00024 -0.00078 -0.00102 3.13878 D64 -0.00150 0.00000 0.00007 -0.00004 0.00003 -0.00147 D65 0.00324 0.00001 0.00010 0.00030 0.00040 0.00365 D66 3.13884 0.00002 0.00064 0.00024 0.00088 3.13973 D67 -3.13864 -0.00002 -0.00021 -0.00044 -0.00064 -3.13928 D68 -0.00304 0.00000 0.00034 -0.00050 -0.00016 -0.00320 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011638 0.001800 NO RMS Displacement 0.003036 0.001200 NO Predicted change in Energy=-9.112586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181083 -0.319148 0.039235 2 6 0 0.062656 0.113417 1.292533 3 6 0 1.316395 -0.112999 2.016636 4 6 0 2.523890 0.318693 1.600832 5 6 0 3.810613 0.161904 2.289785 6 6 0 4.930831 0.859521 1.802358 7 6 0 6.173237 0.759287 2.425805 8 6 0 6.326685 -0.047691 3.553818 9 6 0 5.226195 -0.755217 4.047274 10 6 0 3.986449 -0.655263 3.423181 11 1 0 3.148513 -1.227268 3.811278 12 1 0 5.337792 -1.393897 4.919734 13 1 0 7.294134 -0.130655 4.041513 14 1 0 7.021747 1.310909 2.029465 15 1 0 4.817419 1.491727 0.924520 16 1 0 2.568160 0.853512 0.652283 17 6 0 -1.421066 -0.162289 -0.730635 18 6 0 -2.490459 0.654867 -0.316013 19 6 0 -3.650789 0.755103 -1.077626 20 6 0 -3.773697 0.047899 -2.277607 21 6 0 -2.720114 -0.758997 -2.708948 22 6 0 -1.558996 -0.859482 -1.944728 23 1 0 -0.742044 -1.491540 -2.285660 24 1 0 -2.801078 -1.310270 -3.642158 25 1 0 -4.679725 0.131166 -2.871635 26 1 0 -4.462083 1.393855 -0.737991 27 1 0 -2.407363 1.226838 0.603716 28 1 0 0.617834 -0.855151 -0.472802 29 1 0 -0.748522 0.552653 1.875456 30 1 0 1.216807 -0.551483 3.010883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348064 0.000000 3 C 2.488986 1.465418 0.000000 4 C 3.187837 2.488947 1.348071 0.000000 5 C 4.607604 3.878664 2.524144 1.467955 0.000000 6 C 5.534395 4.951335 3.749114 2.475171 1.406821 7 C 6.872854 6.248252 4.951487 3.767285 2.440771 8 C 7.401150 6.661638 5.241202 4.290645 2.823532 9 C 6.744864 5.916524 4.452243 3.800107 2.435929 10 C 5.378883 4.530638 3.066204 2.531526 1.408285 11 H 5.112651 4.202859 2.796246 2.768794 2.164050 12 H 7.445290 6.576903 5.122530 4.676123 3.416055 13 H 8.481310 7.740202 6.311402 5.377179 3.910123 14 H 7.648454 7.099718 5.880367 4.625898 3.420433 15 H 5.389621 4.964166 4.003128 2.663397 2.155467 16 H 3.051114 2.689835 2.088664 1.089833 2.168737 17 C 1.467946 2.524016 3.878611 4.607577 6.049670 18 C 2.531428 3.065777 4.530233 5.378756 6.836425 19 C 3.800033 4.451863 5.916162 6.744720 8.207548 20 C 4.290613 5.240973 6.661491 7.401029 8.854142 21 C 3.767314 4.951441 6.248349 6.872787 8.275614 22 C 2.475220 3.749152 4.951516 5.534351 6.914262 23 H 2.663516 4.003361 4.964605 5.389628 6.662976 24 H 4.625944 5.880394 7.099929 7.648382 9.003871 25 H 5.377149 6.311164 7.740043 8.481168 9.936148 26 H 4.676047 5.122091 6.576427 7.445125 8.895090 27 H 2.768580 2.795563 4.202128 5.112360 6.529941 28 H 1.089839 2.088720 2.689996 3.051380 4.342824 29 H 2.110387 1.091210 2.174146 3.292239 4.594569 30 H 3.292228 2.174139 1.091198 2.110431 2.785091 6 7 8 9 10 6 C 0.000000 7 C 1.393666 0.000000 8 C 2.416413 1.395411 0.000000 9 C 2.781054 2.412420 1.398274 0.000000 10 C 2.411119 2.788863 2.421346 1.391565 0.000000 11 H 3.401044 3.874905 3.399774 2.143662 1.086252 12 H 3.868015 3.399096 2.157755 1.086993 2.147413 13 H 3.402861 2.158452 1.086594 2.160204 3.405632 14 H 2.151106 1.086894 2.156978 3.400652 3.875733 15 H 1.087726 2.151411 3.400132 3.868779 3.397556 16 H 2.627722 4.018811 4.832968 4.602078 3.459165 17 C 6.914243 8.275619 8.854226 8.207683 6.836551 18 C 7.720423 9.087800 9.654596 8.976267 7.592651 19 C 9.052591 10.430030 11.029267 10.360816 8.976290 20 C 9.647470 11.025864 11.663292 11.029378 9.654703 21 C 9.028203 10.380876 11.026004 10.430263 9.088001 22 C 7.688529 9.028256 9.647640 9.052832 7.720628 23 H 7.377052 8.665174 9.281764 8.733161 7.459817 24 H 9.702225 11.029124 11.691545 11.129805 9.819296 25 H 10.711653 12.093147 12.745960 12.115454 10.739914 26 H 9.745036 11.114060 11.700222 11.017259 9.638046 27 H 7.444512 8.784379 9.306510 8.605687 7.236886 28 H 5.168985 6.470769 7.032542 6.455855 5.154242 29 H 5.688107 6.946678 7.296291 6.490344 5.125862 30 H 4.152763 5.160101 5.163278 4.146180 2.802084 11 12 13 14 15 11 H 0.000000 12 H 2.459550 0.000000 13 H 4.294384 2.488840 0.000000 14 H 4.961767 4.301782 2.490108 0.000000 15 H 4.302505 4.955740 4.299056 2.472379 0.000000 16 H 3.826970 5.561731 5.898329 4.684045 2.353847 17 C 6.530254 8.895263 9.936253 9.003864 6.662883 18 C 7.237056 9.638050 10.739802 9.819049 7.459514 19 C 8.605909 11.017310 12.115340 11.129508 8.732797 20 C 9.306856 11.700417 12.745982 11.691350 9.281462 21 C 8.784840 11.114394 12.093333 11.029094 8.665002 22 C 7.444965 9.745364 10.711870 9.702265 7.376953 23 H 7.237329 9.428237 10.318201 9.313993 7.079037 24 H 9.537202 11.813306 12.741413 11.641554 9.313820 25 H 10.382099 12.782094 13.828719 12.741154 10.317833 26 H 9.245934 11.654140 12.781878 11.812876 9.427761 27 H 6.868686 9.245740 10.381728 9.536663 7.236751 28 H 4.989604 7.186634 8.091781 7.208555 5.009677 29 H 4.701320 7.078129 8.357214 7.808697 5.724145 30 H 2.197455 4.619080 6.178446 6.174869 4.635949 16 17 18 19 20 16 H 0.000000 17 C 4.342608 0.000000 18 C 5.154289 1.408282 0.000000 19 C 6.455819 2.435913 1.391569 0.000000 20 C 7.032242 2.823504 2.421356 1.398285 0.000000 21 C 6.470232 2.440759 2.788887 2.412440 1.395411 22 C 5.168387 1.406813 2.411139 2.781070 2.416413 23 H 5.008815 2.155478 3.397577 3.868792 3.400126 24 H 7.207836 3.420418 3.875757 3.400676 2.156991 25 H 8.091454 3.910096 3.405635 2.160203 1.086595 26 H 7.186734 3.416053 2.147433 1.086993 2.157751 27 H 4.989746 2.164012 1.086258 2.143723 3.399822 28 H 2.826503 2.168790 3.459223 4.602159 4.833049 29 H 3.547823 2.784810 2.801308 4.145459 5.162790 30 H 3.059928 4.594432 5.125167 6.489726 7.296062 21 22 23 24 25 21 C 0.000000 22 C 1.393674 0.000000 23 H 2.151407 1.087724 0.000000 24 H 1.086894 2.151104 2.472360 0.000000 25 H 2.158456 3.402865 4.299055 2.490132 0.000000 26 H 3.399102 3.868030 4.955751 4.301792 2.488812 27 H 3.874931 3.401032 4.302483 4.961791 4.294437 28 H 4.018892 2.627769 2.353872 4.684112 5.898419 29 H 5.159880 4.152685 4.636125 6.174750 6.177935 30 H 6.946861 5.688411 5.724873 7.809104 8.356980 26 27 28 29 30 26 H 0.000000 27 H 2.459664 0.000000 28 H 5.561825 3.826928 0.000000 29 H 4.618253 2.196270 3.059927 0.000000 30 H 7.077300 4.700158 3.547822 2.524050 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3329141 0.1490692 0.1462504 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.5122687442 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000183 -0.000168 0.000267 Rot= 1.000000 0.000003 -0.000020 -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) = -618.107402837 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001956787 0.004542131 -0.001934340 2 6 -0.002544720 -0.009277642 0.001609487 3 6 -0.000100411 0.009266971 0.002991900 4 6 0.000698575 -0.004584701 -0.002679491 5 6 0.000025814 0.000038296 0.000002252 6 6 -0.000054545 -0.000015471 -0.000003014 7 6 0.000043028 -0.000021600 0.000033316 8 6 0.000012107 0.000026099 -0.000037209 9 6 -0.000034091 -0.000004891 -0.000001628 10 6 0.000015132 -0.000007392 0.000025334 11 1 -0.000009053 -0.000004294 -0.000013181 12 1 0.000013660 0.000003566 0.000000031 13 1 -0.000002842 -0.000006556 0.000010309 14 1 -0.000007037 0.000002829 -0.000001948 15 1 0.000011479 -0.000003116 0.000000293 16 1 -0.000005897 0.000023355 0.000005766 17 6 0.000000364 -0.000016910 -0.000030558 18 6 -0.000038092 0.000018338 -0.000020027 19 6 0.000027405 0.000011043 0.000030651 20 6 0.000028633 -0.000022790 -0.000031185 21 6 -0.000041765 0.000029053 -0.000020413 22 6 0.000016728 -0.000000570 0.000051399 23 1 -0.000006031 0.000002216 -0.000007747 24 1 0.000003168 -0.000003798 0.000006201 25 1 -0.000008196 0.000002191 0.000009803 26 1 -0.000008192 -0.000007274 -0.000008580 27 1 -0.000002815 -0.000005572 -0.000000895 28 1 0.000004651 0.000003834 -0.000001201 29 1 -0.000005769 -0.000004354 -0.000003565 30 1 0.000011924 0.000017011 0.000018238 ------------------------------------------------------------------- Cartesian Forces: Max 0.009277642 RMS 0.001656292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005505824 RMS 0.000647258 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 6 out of 31 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= -8.51D-07 DEPred=-9.11D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.27D-02 DXMaxT set to 9.26D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00215 0.00255 0.01267 0.01553 0.01674 Eigenvalues --- 0.01745 0.01759 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01773 0.01790 0.01830 0.01848 0.02103 Eigenvalues --- 0.02284 0.02464 0.02538 0.02598 0.02760 Eigenvalues --- 0.03326 0.12243 0.14234 0.15035 0.15672 Eigenvalues --- 0.15934 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16026 0.16033 Eigenvalues --- 0.18578 0.20637 0.21767 0.21992 0.22000 Eigenvalues --- 0.22024 0.22067 0.22300 0.22766 0.23479 Eigenvalues --- 0.25016 0.25801 0.28572 0.30162 0.31704 Eigenvalues --- 0.34487 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34822 0.34831 Eigenvalues --- 0.34844 0.34871 0.34884 0.35066 0.35315 Eigenvalues --- 0.38227 0.38340 0.38573 0.39366 0.41361 Eigenvalues --- 0.41790 0.41790 0.41794 0.41847 0.42896 Eigenvalues --- 0.48875 0.62568 0.647821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.83452051D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82989 0.13485 0.03527 Iteration 1 RMS(Cart)= 0.00040367 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54747 0.00001 0.00002 0.00001 0.00003 2.54750 R2 2.77402 0.00004 -0.00001 0.00010 0.00010 2.77411 R3 2.05950 0.00000 0.00001 -0.00001 0.00000 2.05950 R4 2.76924 -0.00003 -0.00007 -0.00003 -0.00010 2.76914 R5 2.06209 0.00000 0.00001 -0.00001 -0.00000 2.06208 R6 2.54749 -0.00000 0.00001 0.00000 0.00001 2.54750 R7 2.06206 0.00001 0.00002 0.00000 0.00002 2.06208 R8 2.77403 0.00002 -0.00001 0.00005 0.00004 2.77407 R9 2.05949 0.00001 0.00001 -0.00000 0.00001 2.05950 R10 2.65851 -0.00002 0.00007 -0.00014 -0.00007 2.65843 R11 2.66127 0.00001 -0.00005 0.00010 0.00005 2.66132 R12 2.63365 0.00003 -0.00005 0.00014 0.00009 2.63374 R13 2.05550 -0.00000 -0.00000 -0.00001 -0.00001 2.05550 R14 2.63695 -0.00003 0.00004 -0.00013 -0.00008 2.63686 R15 2.05393 -0.00000 -0.00000 -0.00001 -0.00001 2.05393 R16 2.64235 0.00001 -0.00005 0.00010 0.00005 2.64240 R17 2.05336 0.00000 -0.00000 0.00001 0.00001 2.05337 R18 2.62968 -0.00001 0.00005 -0.00009 -0.00005 2.62963 R19 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R20 2.05272 0.00000 0.00001 -0.00000 0.00001 2.05273 R21 2.66127 0.00003 -0.00004 0.00011 0.00008 2.66134 R22 2.65849 -0.00002 0.00005 -0.00011 -0.00006 2.65843 R23 2.62968 -0.00002 0.00003 -0.00010 -0.00006 2.62962 R24 2.05273 -0.00000 0.00001 -0.00002 -0.00001 2.05272 R25 2.64238 0.00001 -0.00004 0.00008 0.00004 2.64241 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.63695 -0.00003 0.00004 -0.00013 -0.00009 2.63685 R28 2.05337 0.00000 -0.00000 0.00000 0.00000 2.05337 R29 2.63366 0.00003 -0.00005 0.00012 0.00007 2.63374 R30 2.05393 -0.00000 -0.00000 -0.00001 -0.00001 2.05392 R31 2.05550 -0.00000 0.00000 -0.00001 -0.00001 2.05549 A1 2.22185 0.00003 0.00002 0.00008 0.00010 2.22195 A2 2.05113 -0.00001 -0.00001 -0.00006 -0.00007 2.05106 A3 2.01017 -0.00001 -0.00001 -0.00002 -0.00003 2.01014 A4 2.17063 0.00009 -0.00001 -0.00002 -0.00003 2.17059 A5 2.08449 0.00032 -0.00006 0.00004 -0.00002 2.08447 A6 2.01997 -0.00009 0.00005 -0.00000 0.00005 2.02002 A7 2.17056 0.00010 -0.00002 0.00003 0.00001 2.17057 A8 2.01998 -0.00008 0.00004 0.00003 0.00007 2.02005 A9 2.08457 0.00030 -0.00006 -0.00006 -0.00012 2.08445 A10 2.22203 -0.00003 0.00002 -0.00012 -0.00011 2.22193 A11 2.05103 0.00001 -0.00002 0.00005 0.00003 2.05107 A12 2.01008 0.00002 0.00000 0.00007 0.00007 2.01016 A13 2.07418 0.00002 0.00000 0.00009 0.00009 2.07427 A14 2.15213 -0.00002 0.00004 -0.00013 -0.00010 2.15203 A15 2.05687 -0.00000 -0.00004 0.00004 0.00000 2.05688 A16 2.11671 0.00000 0.00002 -0.00001 0.00001 2.11672 A17 2.07694 0.00001 -0.00004 0.00011 0.00007 2.07701 A18 2.08952 -0.00001 0.00003 -0.00010 -0.00008 2.08945 A19 2.09583 -0.00000 0.00001 -0.00002 -0.00002 2.09582 A20 2.09015 -0.00000 0.00002 -0.00006 -0.00004 2.09010 A21 2.09721 0.00001 -0.00002 0.00008 0.00006 2.09726 A22 2.08444 0.00000 -0.00002 0.00002 0.00000 2.08445 A23 2.10004 0.00001 -0.00002 0.00010 0.00008 2.10013 A24 2.09868 -0.00001 0.00003 -0.00012 -0.00009 2.09860 A25 2.10198 0.00000 0.00000 0.00001 0.00001 2.10199 A26 2.09412 -0.00002 0.00004 -0.00015 -0.00011 2.09401 A27 2.08706 0.00001 -0.00004 0.00014 0.00009 2.08716 A28 2.11047 -0.00000 0.00002 -0.00004 -0.00002 2.11045 A29 2.09068 -0.00001 0.00003 -0.00012 -0.00009 2.09059 A30 2.08195 0.00001 -0.00005 0.00015 0.00010 2.08205 A31 2.15200 0.00002 0.00004 0.00002 0.00006 2.15206 A32 2.07427 -0.00001 -0.00001 -0.00001 -0.00002 2.07425 A33 2.05691 -0.00002 -0.00004 -0.00000 -0.00004 2.05687 A34 2.11045 0.00000 0.00003 -0.00002 0.00000 2.11045 A35 2.09062 -0.00000 0.00002 -0.00004 -0.00001 2.09060 A36 2.08204 -0.00000 -0.00005 0.00006 0.00001 2.08205 A37 2.10197 0.00001 0.00000 0.00002 0.00002 2.10199 A38 2.08709 0.00001 -0.00004 0.00012 0.00008 2.08717 A39 2.09409 -0.00002 0.00004 -0.00014 -0.00010 2.09399 A40 2.08445 -0.00000 -0.00002 0.00001 -0.00000 2.08445 A41 2.09866 -0.00001 0.00003 -0.00010 -0.00008 2.09859 A42 2.10005 0.00001 -0.00001 0.00009 0.00008 2.10013 A43 2.09582 -0.00000 0.00001 -0.00002 -0.00001 2.09581 A44 2.09723 0.00001 -0.00003 0.00008 0.00005 2.09728 A45 2.09013 -0.00000 0.00002 -0.00005 -0.00004 2.09010 A46 2.11669 0.00001 0.00002 0.00002 0.00004 2.11673 A47 2.07697 0.00000 -0.00003 0.00008 0.00004 2.07702 A48 2.08951 -0.00001 0.00002 -0.00010 -0.00008 2.08943 D1 3.10931 0.00139 0.00015 0.00008 0.00023 3.10954 D2 0.11010 -0.00138 0.00032 -0.00007 0.00026 0.11036 D3 -0.02238 0.00139 -0.00008 0.00003 -0.00005 -0.02243 D4 -3.02158 -0.00139 0.00010 -0.00012 -0.00002 -3.02161 D5 0.16919 -0.00000 0.00025 -0.00011 0.00014 0.16933 D6 -2.97163 -0.00000 0.00026 -0.00024 0.00002 -2.97161 D7 -2.98211 0.00000 0.00047 -0.00006 0.00041 -2.98170 D8 0.16025 0.00000 0.00048 -0.00019 0.00029 0.16055 D9 1.04720 -0.00551 0.00000 0.00000 -0.00000 1.04720 D10 -2.23190 -0.00280 -0.00037 0.00002 -0.00035 -2.23225 D11 -2.23203 -0.00279 -0.00018 0.00015 -0.00003 -2.23206 D12 0.77205 -0.00009 -0.00055 0.00017 -0.00038 0.77168 D13 3.10937 0.00139 -0.00013 0.00002 -0.00011 3.10926 D14 -0.02282 0.00140 -0.00005 0.00034 0.00029 -0.02252 D15 0.11004 -0.00138 0.00025 -0.00002 0.00024 0.11028 D16 -3.02215 -0.00137 0.00033 0.00031 0.00064 -3.02151 D17 -2.97039 -0.00000 -0.00060 -0.00008 -0.00068 -2.97107 D18 0.17017 0.00001 -0.00049 0.00003 -0.00046 0.16971 D19 0.16198 -0.00001 -0.00067 -0.00040 -0.00107 0.16091 D20 -2.98064 -0.00001 -0.00057 -0.00029 -0.00086 -2.98150 D21 3.12919 0.00000 0.00004 0.00019 0.00023 3.12942 D22 -0.00691 0.00000 0.00008 -0.00006 0.00001 -0.00690 D23 -0.01143 -0.00000 -0.00006 0.00008 0.00003 -0.01140 D24 3.13566 -0.00000 -0.00002 -0.00017 -0.00019 3.13547 D25 -3.12817 -0.00000 -0.00001 -0.00019 -0.00019 -3.12836 D26 0.02744 0.00000 -0.00008 0.00014 0.00005 0.02749 D27 0.01241 0.00000 0.00009 -0.00008 0.00002 0.01242 D28 -3.11518 0.00001 0.00002 0.00024 0.00026 -3.11491 D29 0.00355 -0.00000 0.00001 -0.00007 -0.00006 0.00349 D30 -3.13925 0.00000 0.00010 -0.00015 -0.00005 -3.13930 D31 3.13961 0.00000 -0.00003 0.00018 0.00016 3.13977 D32 -0.00319 0.00000 0.00006 0.00011 0.00017 -0.00303 D33 0.00366 0.00000 0.00000 0.00005 0.00005 0.00371 D34 3.13892 0.00000 0.00006 -0.00003 0.00003 3.13895 D35 -3.13672 0.00000 -0.00008 0.00012 0.00004 -3.13668 D36 -0.00145 -0.00000 -0.00002 0.00004 0.00002 -0.00143 D37 -0.00266 -0.00000 0.00003 -0.00004 -0.00001 -0.00266 D38 3.13141 -0.00000 0.00003 -0.00014 -0.00011 3.13130 D39 -3.13792 0.00000 -0.00003 0.00004 0.00001 -3.13791 D40 -0.00386 -0.00000 -0.00003 -0.00006 -0.00009 -0.00395 D41 -0.00557 -0.00000 -0.00008 0.00006 -0.00002 -0.00559 D42 3.12208 -0.00001 -0.00001 -0.00026 -0.00027 3.12181 D43 -3.13966 0.00000 -0.00008 0.00016 0.00008 -3.13958 D44 -0.01201 -0.00000 -0.00001 -0.00016 -0.00017 -0.01218 D45 -3.12830 -0.00000 0.00011 -0.00032 -0.00021 -3.12851 D46 0.02763 -0.00001 -0.00006 -0.00019 -0.00025 0.02738 D47 0.01253 -0.00000 0.00010 -0.00019 -0.00009 0.01243 D48 -3.11473 -0.00000 -0.00007 -0.00006 -0.00013 -3.11486 D49 3.12927 0.00001 -0.00001 0.00032 0.00031 3.12958 D50 -0.00684 0.00000 -0.00000 0.00006 0.00005 -0.00679 D51 -0.01159 0.00000 -0.00000 0.00020 0.00019 -0.01139 D52 3.13548 -0.00000 0.00000 -0.00006 -0.00006 3.13542 D53 -0.00559 -0.00000 -0.00014 0.00013 -0.00001 -0.00560 D54 -3.13953 -0.00000 -0.00017 0.00005 -0.00011 -3.13964 D55 3.12174 0.00000 0.00003 -0.00000 0.00003 3.12176 D56 -0.01220 -0.00000 0.00000 -0.00008 -0.00008 -0.01228 D57 -0.00270 0.00000 0.00007 -0.00006 0.00002 -0.00268 D58 -3.13782 -0.00000 -0.00005 -0.00010 -0.00014 -3.13797 D59 3.13121 0.00000 0.00010 0.00002 0.00012 3.13133 D60 -0.00392 -0.00000 -0.00002 -0.00002 -0.00004 -0.00396 D61 0.00366 0.00000 0.00002 0.00006 0.00008 0.00375 D62 -3.13659 -0.00000 -0.00012 0.00001 -0.00011 -3.13669 D63 3.13878 0.00001 0.00014 0.00010 0.00024 3.13902 D64 -0.00147 0.00000 0.00000 0.00005 0.00005 -0.00141 D65 0.00365 -0.00000 -0.00006 -0.00014 -0.00019 0.00346 D66 3.13973 0.00000 -0.00006 0.00013 0.00006 3.13979 D67 -3.13928 0.00000 0.00008 -0.00009 -0.00000 -3.13929 D68 -0.00320 0.00001 0.00007 0.00018 0.00025 -0.00295 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-6.951505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3481 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4679 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4654 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0912 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3481 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0912 -DE/DX = 0.0 ! ! R8 R(4,5) 1.468 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4068 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4083 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4068 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3916 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3954 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3937 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.3028 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5209 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.1741 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3678 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.4326 -DE/DX = 0.0003 ! ! A6 A(3,2,29) 115.736 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.3638 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.7362 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.4371 -DE/DX = 0.0003 ! ! A10 A(3,4,5) 127.3132 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5156 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.1693 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8419 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3079 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8502 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2784 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7208 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0823 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7566 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1611 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4297 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3237 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2457 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4345 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9841 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.58 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9211 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.7872 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2869 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3006 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8469 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8525 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9196 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.7835 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2919 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4343 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5815 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9828 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4305 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2446 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3239 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0818 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1623 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7559 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2774 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0018 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7201 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 178.1502 -DE/DX = 0.0014 ! ! D2 D(17,1,2,29) 6.3084 -DE/DX = -0.0014 ! ! D3 D(28,1,2,3) -1.2821 -DE/DX = 0.0014 ! ! D4 D(28,1,2,29) -173.1239 -DE/DX = -0.0014 ! ! D5 D(2,1,17,18) 9.6938 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -170.2619 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -170.8625 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 9.1818 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 59.9999 -DE/DX = -0.0055 ! ! D10 D(1,2,3,30) -127.8787 -DE/DX = -0.0028 ! ! D11 D(29,2,3,4) -127.886 -DE/DX = -0.0028 ! ! D12 D(29,2,3,30) 44.2353 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 178.1538 -DE/DX = 0.0014 ! ! D14 D(2,3,4,16) -1.3072 -DE/DX = 0.0014 ! ! D15 D(30,3,4,5) 6.3048 -DE/DX = -0.0014 ! ! D16 D(30,3,4,16) -173.1562 -DE/DX = -0.0014 ! ! D17 D(3,4,5,6) -170.191 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 9.75 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 9.2808 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -170.7782 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.2893 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.3959 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.6549 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.6598 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.2307 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.572 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.7108 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.4864 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.2036 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.866 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.8866 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.183 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.2094 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8468 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7207 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0833 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1521 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.4164 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.7898 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.2213 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.319 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 178.8822 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8893 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.6881 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.2383 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.583 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.7178 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.4609 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.2942 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.3921 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.6639 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.6498 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.3204 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.8815 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 178.8623 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.6989 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1546 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.784 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.4049 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.2245 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.2099 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7131 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.839 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.084 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.209 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.8931 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8677 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04795618 RMS(Int)= 0.01232206 Iteration 2 RMS(Cart)= 0.00315347 RMS(Int)= 0.01229551 Iteration 3 RMS(Cart)= 0.00002147 RMS(Int)= 0.01229550 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.01229550 Iteration 1 RMS(Cart)= 0.02597405 RMS(Int)= 0.00621368 Iteration 2 RMS(Cart)= 0.01328108 RMS(Int)= 0.00694279 Iteration 3 RMS(Cart)= 0.00673723 RMS(Int)= 0.00777081 Iteration 4 RMS(Cart)= 0.00340364 RMS(Int)= 0.00827000 Iteration 5 RMS(Cart)= 0.00171591 RMS(Int)= 0.00853807 Iteration 6 RMS(Cart)= 0.00086414 RMS(Int)= 0.00867677 Iteration 7 RMS(Cart)= 0.00043495 RMS(Int)= 0.00874748 Iteration 8 RMS(Cart)= 0.00021886 RMS(Int)= 0.00878327 Iteration 9 RMS(Cart)= 0.00011012 RMS(Int)= 0.00880133 Iteration 10 RMS(Cart)= 0.00005540 RMS(Int)= 0.00881043 Iteration 11 RMS(Cart)= 0.00002787 RMS(Int)= 0.00881502 Iteration 12 RMS(Cart)= 0.00001402 RMS(Int)= 0.00881732 Iteration 13 RMS(Cart)= 0.00000705 RMS(Int)= 0.00881848 Iteration 14 RMS(Cart)= 0.00000355 RMS(Int)= 0.00881907 Iteration 15 RMS(Cart)= 0.00000178 RMS(Int)= 0.00881936 Iteration 16 RMS(Cart)= 0.00000090 RMS(Int)= 0.00881951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179352 -0.345697 -0.018874 2 6 0 0.123503 0.146522 1.199332 3 6 0 1.366989 -0.146852 1.917215 4 6 0 2.573424 0.345141 1.570111 5 6 0 3.842235 0.179657 2.289694 6 6 0 4.956034 0.938458 1.885189 7 6 0 6.180984 0.832152 2.541511 8 6 0 6.322997 -0.042263 3.619881 9 6 0 5.228961 -0.810823 4.030434 10 6 0 4.006772 -0.704726 3.373543 11 1 0 3.174380 -1.324072 3.696105 12 1 0 5.332299 -1.501888 4.863304 13 1 0 7.276850 -0.130136 4.132921 14 1 0 7.024789 1.431838 2.209464 15 1 0 4.851492 1.623231 1.046342 16 1 0 2.631085 0.942546 0.660169 17 6 0 -1.436901 -0.179939 -0.757945 18 6 0 -2.457679 0.704625 -0.358539 19 6 0 -3.637525 0.811076 -1.088695 20 6 0 -3.828994 0.042712 -2.241570 21 6 0 -2.824219 -0.831847 -2.657759 22 6 0 -1.643494 -0.938527 -1.924910 23 1 0 -0.864856 -1.623398 -2.253810 24 1 0 -2.958558 -1.431391 -3.554632 25 1 0 -4.750148 0.130834 -2.811199 26 1 0 -4.410407 1.502226 -0.761760 27 1 0 -2.320813 1.323853 0.523689 28 1 0 0.579667 -0.943400 -0.523705 29 1 0 -0.672898 0.605175 1.787695 30 1 0 1.255725 -0.605086 2.901302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348342 0.000000 3 C 2.485790 1.465497 0.000000 4 C 3.252677 2.485768 1.348341 0.000000 5 C 4.666760 3.875430 2.524320 1.468014 0.000000 6 C 5.625540 4.944787 3.749688 2.475505 1.407107 7 C 6.956779 6.242164 4.952044 3.767663 2.441088 8 C 7.457422 6.657959 5.241376 4.290796 2.823619 9 C 6.772229 5.915855 4.452121 3.800174 2.436028 10 C 5.400095 4.531180 3.066034 2.531615 1.408522 11 H 5.099589 4.207656 2.795882 2.768984 2.164537 12 H 7.453237 6.578260 5.122426 4.676327 3.416336 13 H 8.536909 7.736462 6.311583 5.377369 3.910247 14 H 7.747566 7.092260 5.881188 4.626482 3.420971 15 H 5.506428 4.955598 4.004169 2.664101 2.156021 16 H 3.165316 2.685576 2.089232 1.090051 2.168925 17 C 1.468036 2.524356 3.875484 4.666718 6.106283 18 C 2.531664 3.066096 4.531243 5.400085 6.854024 19 C 3.800211 4.452195 5.915935 6.772167 8.231587 20 C 4.290819 5.241452 6.658053 7.457301 8.910604 21 C 3.767676 4.952113 6.242262 6.956633 8.363136 22 C 2.475507 3.749733 4.944865 5.625422 7.007599 23 H 2.664091 4.004206 4.955681 5.506296 6.786100 24 H 4.626479 5.881249 7.092356 7.747380 9.110566 25 H 5.377392 6.311663 7.736561 8.536775 9.992525 26 H 4.676380 5.122515 6.578349 7.453212 8.897566 27 H 2.769047 2.795940 4.207704 5.099650 6.512382 28 H 1.090052 2.089228 2.685602 3.165355 4.452059 29 H 2.100342 1.091233 2.177949 3.263981 4.562839 30 H 3.264071 2.177967 1.091231 2.100317 2.771267 6 7 8 9 10 6 C 0.000000 7 C 1.393759 0.000000 8 C 2.416518 1.395583 0.000000 9 C 2.781466 2.413008 1.398626 0.000000 10 C 2.411711 2.789529 2.421660 1.391585 0.000000 11 H 3.401874 3.875830 3.400387 2.143946 1.086513 12 H 3.868596 3.399814 2.158260 1.087162 2.147528 13 H 3.402996 2.158589 1.086631 2.160483 3.405909 14 H 2.151355 1.087145 2.157489 3.401538 3.876650 15 H 1.087891 2.151484 3.400338 3.869355 3.398352 16 H 2.627942 4.019132 4.833214 4.602385 3.459541 17 C 7.007609 8.363188 8.910686 8.231665 6.854062 18 C 7.749331 9.113345 9.668812 8.980206 7.596304 19 C 9.094475 10.468141 11.050379 10.365839 8.980229 20 C 9.747267 11.122084 11.722916 11.050480 9.668888 21 C 9.181759 10.530669 11.122220 10.468337 9.113463 22 C 7.848165 9.181867 9.747460 9.094673 7.749437 23 H 7.587963 8.869538 9.416234 8.791280 7.499588 24 H 9.891846 11.216855 11.813153 11.178274 9.851065 25 H 10.812876 12.191514 12.806377 12.135785 10.753272 26 H 9.749584 11.114773 11.695734 11.010574 9.634328 27 H 7.413144 8.751796 9.282678 8.593788 7.230154 28 H 5.338235 6.627435 7.139131 6.509508 5.195244 29 H 5.639633 6.898947 7.260759 6.470461 5.111758 30 H 4.136097 5.143275 5.148822 4.135682 2.793062 11 12 13 14 15 11 H 0.000000 12 H 2.459794 0.000000 13 H 4.294944 2.489264 0.000000 14 H 4.962942 4.302805 2.490579 0.000000 15 H 4.303550 4.956484 4.299259 2.472389 0.000000 16 H 3.827484 5.562208 5.898626 4.684481 2.354287 17 C 6.512412 8.897644 9.992622 9.110628 6.786071 18 C 7.230204 9.634320 10.753190 9.850923 7.499434 19 C 8.593906 11.010624 12.135680 11.178021 8.790983 20 C 9.282852 11.695911 12.806396 11.812959 9.415904 21 C 8.751975 11.115041 12.191691 11.216822 8.869290 22 C 7.413256 9.749817 10.813110 9.891957 7.587871 23 H 7.197675 9.437840 10.455025 9.565657 7.355830 24 H 9.497244 11.815454 12.866830 11.878136 9.565384 25 H 10.356636 12.775740 13.890198 12.866578 10.454634 26 H 9.240645 11.644157 12.775543 11.815111 9.437513 27 H 6.875527 9.240519 10.356436 9.497040 7.197551 28 H 4.968324 7.205504 8.197428 7.392671 5.225049 29 H 4.708033 7.068343 8.321013 7.753429 5.666121 30 H 2.197701 4.612175 6.164122 6.157093 4.619070 16 17 18 19 20 16 H 0.000000 17 C 4.451913 0.000000 18 C 5.195180 1.408533 0.000000 19 C 6.509323 2.436032 1.391581 0.000000 20 C 7.138797 2.823620 2.421661 1.398629 0.000000 21 C 6.627025 2.441092 2.789536 2.413011 1.395579 22 C 5.337892 1.407105 2.411714 2.781461 2.416509 23 H 5.224648 2.156021 3.398357 3.869348 3.400322 24 H 7.392174 3.420970 3.876656 3.401544 2.157492 25 H 8.197065 3.910248 3.405905 2.160481 1.086631 26 H 7.205397 3.416348 2.147534 1.087162 2.158253 27 H 4.968431 2.164549 1.086509 2.143934 3.400381 28 H 3.027651 2.168937 3.459586 4.602403 4.833195 29 H 3.507341 2.771351 2.793145 4.135823 5.149008 30 H 3.051140 4.563012 5.111877 6.470664 7.261071 21 22 23 24 25 21 C 0.000000 22 C 1.393758 0.000000 23 H 2.151472 1.087888 0.000000 24 H 1.087144 2.151349 2.472366 0.000000 25 H 2.158588 3.402990 4.299245 2.490590 0.000000 26 H 3.399809 3.868592 4.956478 4.302803 2.489244 27 H 3.875831 3.401876 4.303556 4.962942 4.294932 28 H 4.019088 2.627897 2.354211 4.684410 5.898605 29 H 5.143470 4.136244 4.619216 6.157297 6.164317 30 H 6.899314 5.639945 5.666481 7.753842 8.321344 26 27 28 29 30 26 H 0.000000 27 H 2.459797 0.000000 28 H 5.562248 3.827564 0.000000 29 H 4.612310 2.197688 3.051160 0.000000 30 H 7.068511 4.708022 3.507447 2.534648 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3963244 0.1466527 0.1452744 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.1915148090 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133842/Gau-94586.chk" B after Tr= 0.002836 -0.002546 -0.004922 Rot= 1.000000 0.000244 0.000001 -0.000405 Ang= 0.05 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) = -618.104447870 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003385475 0.005232080 -0.002401926 2 6 -0.007682464 -0.017018529 0.000962307 3 6 0.003005004 0.017020568 0.007129700 4 6 0.000381790 -0.005225877 -0.004136660 5 6 0.000626901 -0.000247214 0.000050299 6 6 -0.000303072 -0.000149890 0.000018291 7 6 0.000051897 -0.000032104 0.000191994 8 6 -0.000166180 -0.000021476 -0.000054814 9 6 0.000195515 0.000111703 -0.000018808 10 6 -0.000085114 0.000132596 -0.000143761 11 1 0.000124603 0.000047911 -0.000113013 12 1 0.000026176 0.000087459 -0.000086683 13 1 -0.000024420 -0.000020433 -0.000008011 14 1 -0.000131704 -0.000103794 0.000070137 15 1 -0.000007931 -0.000112673 0.000062857 16 1 0.000242145 -0.000612468 -0.000270618 17 6 -0.000345276 0.000249114 -0.000517037 18 6 0.000173625 -0.000139315 -0.000001113 19 6 -0.000085077 -0.000117315 -0.000180271 20 6 0.000126460 0.000024992 0.000121463 21 6 -0.000191152 0.000029222 0.000054779 22 6 0.000136624 0.000149985 0.000271036 23 1 -0.000050144 0.000112108 0.000037674 24 1 0.000004988 0.000104574 0.000147551 25 1 0.000019759 0.000021281 0.000015845 26 1 0.000063932 -0.000085600 -0.000065678 27 1 0.000035035 -0.000045480 -0.000158367 28 1 0.000113182 0.000611610 -0.000343940 29 1 0.001293144 0.002668708 0.000324782 30 1 -0.000933720 -0.002671745 -0.000958013 ------------------------------------------------------------------- Cartesian Forces: Max 0.017020568 RMS 0.002997816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008439395 RMS 0.001070371 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 7 out of 31 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 0.00255 0.01275 0.01552 0.01674 Eigenvalues --- 0.01745 0.01759 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01774 0.01790 0.01833 0.01890 0.02103 Eigenvalues --- 0.02284 0.02465 0.02539 0.02601 0.02759 Eigenvalues --- 0.03327 0.12159 0.14206 0.15013 0.15667 Eigenvalues --- 0.15789 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16025 0.16032 Eigenvalues --- 0.18591 0.20633 0.21769 0.21992 0.22000 Eigenvalues --- 0.22064 0.22075 0.22299 0.22768 0.23479 Eigenvalues --- 0.25015 0.25800 0.28572 0.30160 0.31690 Eigenvalues --- 0.34484 0.34806 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34822 0.34831 Eigenvalues --- 0.34844 0.34870 0.34884 0.35066 0.35315 Eigenvalues --- 0.38229 0.38341 0.38573 0.39365 0.41361 Eigenvalues --- 0.41790 0.41790 0.41794 0.41847 0.42896 Eigenvalues --- 0.48873 0.62566 0.647821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.80045426D-04 EMin= 2.15325867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02691879 RMS(Int)= 0.00062143 Iteration 2 RMS(Cart)= 0.00200125 RMS(Int)= 0.00020532 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00020532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020532 Iteration 1 RMS(Cart)= 0.00010512 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00005333 RMS(Int)= 0.00002766 Iteration 3 RMS(Cart)= 0.00002705 RMS(Int)= 0.00003098 Iteration 4 RMS(Cart)= 0.00001373 RMS(Int)= 0.00003299 Iteration 5 RMS(Cart)= 0.00000696 RMS(Int)= 0.00003408 Iteration 6 RMS(Cart)= 0.00000353 RMS(Int)= 0.00003465 Iteration 7 RMS(Cart)= 0.00000179 RMS(Int)= 0.00003494 Iteration 8 RMS(Cart)= 0.00000091 RMS(Int)= 0.00003509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54800 -0.00028 0.00000 -0.00424 -0.00424 2.54376 R2 2.77419 0.00027 0.00000 0.00377 0.00377 2.77796 R3 2.05990 -0.00010 0.00000 -0.00032 -0.00032 2.05958 R4 2.76939 0.00175 0.00000 0.01084 0.01084 2.78023 R5 2.06213 0.00035 0.00000 0.00130 0.00130 2.06343 R6 2.54800 -0.00027 0.00000 -0.00434 -0.00434 2.54366 R7 2.06213 0.00035 0.00000 0.00148 0.00148 2.06361 R8 2.77415 0.00028 0.00000 0.00326 0.00326 2.77741 R9 2.05990 -0.00010 0.00000 -0.00027 -0.00027 2.05963 R10 2.65905 -0.00044 0.00000 -0.00244 -0.00244 2.65661 R11 2.66172 -0.00028 0.00000 -0.00067 -0.00067 2.66105 R12 2.63382 0.00001 0.00000 0.00126 0.00126 2.63508 R13 2.05582 -0.00012 0.00000 -0.00039 -0.00039 2.05542 R14 2.63727 -0.00025 0.00000 -0.00157 -0.00157 2.63570 R15 2.05441 -0.00018 0.00000 -0.00055 -0.00055 2.05385 R16 2.64302 -0.00034 0.00000 -0.00011 -0.00011 2.64291 R17 2.05344 -0.00002 0.00000 0.00001 0.00001 2.05345 R18 2.62971 -0.00001 0.00000 -0.00044 -0.00044 2.62927 R19 2.05444 -0.00012 0.00000 -0.00033 -0.00033 2.05411 R20 2.05321 -0.00016 0.00000 -0.00041 -0.00041 2.05280 R21 2.66174 -0.00029 0.00000 -0.00045 -0.00045 2.66129 R22 2.65904 -0.00044 0.00000 -0.00231 -0.00231 2.65673 R23 2.62971 -0.00001 0.00000 -0.00055 -0.00055 2.62916 R24 2.05320 -0.00015 0.00000 -0.00056 -0.00056 2.05264 R25 2.64303 -0.00035 0.00000 -0.00027 -0.00027 2.64276 R26 2.05444 -0.00012 0.00000 -0.00032 -0.00032 2.05411 R27 2.63726 -0.00024 0.00000 -0.00160 -0.00160 2.63566 R28 2.05344 -0.00002 0.00000 -0.00001 -0.00001 2.05343 R29 2.63382 0.00001 0.00000 0.00111 0.00111 2.63494 R30 2.05440 -0.00018 0.00000 -0.00056 -0.00056 2.05384 R31 2.05581 -0.00012 0.00000 -0.00040 -0.00040 2.05541 A1 2.22187 -0.00013 0.00000 0.00133 0.00132 2.22319 A2 2.05126 0.00019 0.00000 -0.00030 -0.00032 2.05095 A3 2.01001 -0.00006 0.00000 -0.00096 -0.00097 2.00904 A4 2.16528 0.00124 0.00000 0.00531 0.00436 2.16965 A5 2.06763 0.00165 0.00000 0.01732 0.01643 2.08406 A6 2.02559 -0.00180 0.00000 -0.00591 -0.00691 2.01868 A7 2.16525 0.00124 0.00000 0.00571 0.00480 2.17005 A8 2.02562 -0.00180 0.00000 -0.00551 -0.00648 2.01915 A9 2.06759 0.00166 0.00000 0.01624 0.01538 2.08297 A10 2.22185 -0.00011 0.00000 -0.00050 -0.00050 2.22134 A11 2.05127 0.00018 0.00000 0.00065 0.00065 2.05192 A12 2.01003 -0.00006 0.00000 -0.00011 -0.00012 2.00991 A13 2.07423 0.00001 0.00000 0.00034 0.00034 2.07457 A14 2.15188 0.00001 0.00000 -0.00090 -0.00090 2.15098 A15 2.05707 -0.00002 0.00000 0.00056 0.00056 2.05763 A16 2.11669 -0.00000 0.00000 -0.00016 -0.00016 2.11653 A17 2.07720 -0.00003 0.00000 0.00086 0.00086 2.07806 A18 2.08928 0.00003 0.00000 -0.00069 -0.00070 2.08859 A19 2.09565 0.00005 0.00000 -0.00012 -0.00012 2.09553 A20 2.09008 -0.00001 0.00000 -0.00038 -0.00038 2.08970 A21 2.09745 -0.00004 0.00000 0.00050 0.00050 2.09795 A22 2.08463 -0.00006 0.00000 -0.00003 -0.00003 2.08460 A23 2.09996 0.00005 0.00000 0.00091 0.00091 2.10087 A24 2.09857 0.00001 0.00000 -0.00088 -0.00088 2.09769 A25 2.10197 -0.00000 0.00000 -0.00000 -0.00000 2.10196 A26 2.09420 -0.00004 0.00000 -0.00122 -0.00122 2.09298 A27 2.08700 0.00004 0.00000 0.00122 0.00122 2.08822 A28 2.11029 0.00004 0.00000 -0.00025 -0.00025 2.11004 A29 2.09078 -0.00005 0.00000 -0.00092 -0.00092 2.08986 A30 2.08203 0.00001 0.00000 0.00113 0.00113 2.08316 A31 2.15191 -0.00000 0.00000 0.00045 0.00045 2.15236 A32 2.07421 0.00002 0.00000 -0.00059 -0.00059 2.07363 A33 2.05706 -0.00002 0.00000 0.00013 0.00013 2.05720 A34 2.11029 0.00004 0.00000 -0.00005 -0.00005 2.11023 A35 2.09079 -0.00005 0.00000 -0.00022 -0.00022 2.09057 A36 2.08203 0.00001 0.00000 0.00026 0.00026 2.08229 A37 2.10197 -0.00000 0.00000 0.00007 0.00006 2.10203 A38 2.08701 0.00004 0.00000 0.00111 0.00111 2.08812 A39 2.09418 -0.00004 0.00000 -0.00117 -0.00117 2.09301 A40 2.08464 -0.00007 0.00000 -0.00012 -0.00012 2.08451 A41 2.09856 0.00001 0.00000 -0.00078 -0.00078 2.09779 A42 2.09997 0.00005 0.00000 0.00091 0.00091 2.10087 A43 2.09565 0.00005 0.00000 -0.00009 -0.00009 2.09555 A44 2.09746 -0.00004 0.00000 0.00042 0.00042 2.09789 A45 2.09007 -0.00001 0.00000 -0.00033 -0.00033 2.08974 A46 2.11670 -0.00001 0.00000 0.00009 0.00009 2.11679 A47 2.07721 -0.00003 0.00000 0.00059 0.00059 2.07779 A48 2.08927 0.00003 0.00000 -0.00067 -0.00067 2.08860 D1 3.05742 0.00261 0.00000 0.03159 0.03197 3.08939 D2 0.16245 -0.00250 0.00000 -0.04985 -0.05023 0.11222 D3 -0.07454 0.00218 0.00000 0.02209 0.02247 -0.05207 D4 -2.96951 -0.00294 0.00000 -0.05935 -0.05973 -3.02925 D5 0.16932 -0.00018 0.00000 -0.00342 -0.00342 0.16591 D6 -2.97161 -0.00015 0.00000 -0.00365 -0.00365 -2.97526 D7 -2.98171 0.00025 0.00000 0.00589 0.00589 -2.97581 D8 0.16054 0.00028 0.00000 0.00566 0.00566 0.16620 D9 1.25664 -0.00844 0.00000 0.00000 0.00000 1.25664 D10 -2.12638 -0.00300 0.00000 0.08105 0.08086 -2.04552 D11 -2.12619 -0.00300 0.00000 0.08261 0.08238 -2.04381 D12 0.77398 0.00244 0.00000 0.16366 0.16323 0.93721 D13 3.05714 0.00262 0.00000 0.03034 0.03070 3.08785 D14 -0.07464 0.00218 0.00000 0.02516 0.02552 -0.04912 D15 0.16236 -0.00250 0.00000 -0.04970 -0.05006 0.11230 D16 -2.96942 -0.00294 0.00000 -0.05488 -0.05524 -3.02466 D17 -2.97107 -0.00015 0.00000 -0.00610 -0.00610 -2.97717 D18 0.16970 -0.00018 0.00000 -0.00538 -0.00538 0.16432 D19 0.16091 0.00028 0.00000 -0.00102 -0.00102 0.15989 D20 -2.98150 0.00025 0.00000 -0.00030 -0.00030 -2.98181 D21 3.12941 -0.00006 0.00000 0.00125 0.00125 3.13066 D22 -0.00690 -0.00004 0.00000 -0.00114 -0.00114 -0.00804 D23 -0.01141 -0.00003 0.00000 0.00057 0.00057 -0.01083 D24 3.13547 -0.00002 0.00000 -0.00182 -0.00182 3.13365 D25 -3.12836 0.00005 0.00000 -0.00171 -0.00171 -3.13007 D26 0.02749 0.00006 0.00000 0.00097 0.00097 0.02846 D27 0.01242 0.00002 0.00000 -0.00100 -0.00100 0.01142 D28 -3.11491 0.00004 0.00000 0.00168 0.00168 -3.11323 D29 0.00349 0.00003 0.00000 -0.00013 -0.00013 0.00336 D30 -3.13930 0.00001 0.00000 -0.00093 -0.00093 -3.14024 D31 3.13977 0.00001 0.00000 0.00228 0.00228 -3.14114 D32 -0.00303 -0.00000 0.00000 0.00148 0.00148 -0.00155 D33 0.00371 -0.00001 0.00000 0.00009 0.00009 0.00380 D34 3.13895 -0.00002 0.00000 -0.00016 -0.00016 3.13879 D35 -3.13668 0.00001 0.00000 0.00090 0.00090 -3.13578 D36 -0.00143 -0.00000 0.00000 0.00064 0.00064 -0.00079 D37 -0.00266 -0.00001 0.00000 -0.00052 -0.00052 -0.00319 D38 3.13130 -0.00001 0.00000 -0.00090 -0.00090 3.13040 D39 -3.13791 0.00000 0.00000 -0.00027 -0.00027 -3.13818 D40 -0.00395 0.00000 0.00000 -0.00065 -0.00065 -0.00460 D41 -0.00559 0.00000 0.00000 0.00099 0.00099 -0.00460 D42 3.12181 -0.00001 0.00000 -0.00169 -0.00169 3.12012 D43 -3.13958 0.00000 0.00000 0.00138 0.00138 -3.13820 D44 -0.01218 -0.00001 0.00000 -0.00130 -0.00130 -0.01348 D45 -3.12851 0.00005 0.00000 -0.00220 -0.00220 -3.13071 D46 0.02738 0.00007 0.00000 -0.00160 -0.00160 0.02578 D47 0.01243 0.00002 0.00000 -0.00197 -0.00197 0.01047 D48 -3.11486 0.00003 0.00000 -0.00137 -0.00137 -3.11623 D49 3.12958 -0.00007 0.00000 0.00196 0.00196 3.13154 D50 -0.00679 -0.00005 0.00000 -0.00049 -0.00049 -0.00728 D51 -0.01139 -0.00003 0.00000 0.00174 0.00174 -0.00965 D52 3.13542 -0.00002 0.00000 -0.00071 -0.00071 3.13471 D53 -0.00560 0.00000 0.00000 0.00141 0.00141 -0.00419 D54 -3.13964 0.00001 0.00000 0.00015 0.00014 -3.13949 D55 3.12176 -0.00001 0.00000 0.00081 0.00081 3.12257 D56 -0.01227 -0.00001 0.00000 -0.00045 -0.00046 -0.01273 D57 -0.00268 -0.00001 0.00000 -0.00055 -0.00055 -0.00323 D58 -3.13796 0.00000 0.00000 -0.00156 -0.00156 -3.13953 D59 3.13133 -0.00001 0.00000 0.00073 0.00073 3.13205 D60 -0.00396 0.00000 0.00000 -0.00029 -0.00029 -0.00424 D61 0.00375 -0.00001 0.00000 0.00032 0.00032 0.00407 D62 -3.13669 0.00001 0.00000 -0.00023 -0.00023 -3.13692 D63 3.13902 -0.00002 0.00000 0.00133 0.00133 3.14035 D64 -0.00141 -0.00000 0.00000 0.00077 0.00077 -0.00064 D65 0.00346 0.00003 0.00000 -0.00095 -0.00095 0.00251 D66 3.13979 0.00001 0.00000 0.00153 0.00153 3.14132 D67 -3.13929 0.00001 0.00000 -0.00040 -0.00040 -3.13968 D68 -0.00295 -0.00000 0.00000 0.00208 0.00208 -0.00087 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.103108 0.001800 NO RMS Displacement 0.028041 0.001200 NO Predicted change in Energy=-4.711227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192762 -0.366896 0.004567 2 6 0 0.108406 0.134940 1.216772 3 6 0 1.361781 -0.135406 1.938224 4 6 0 2.560971 0.368425 1.591902 5 6 0 3.837796 0.193048 2.298373 6 6 0 4.946316 0.958726 1.896825 7 6 0 6.177874 0.842065 2.540315 8 6 0 6.329915 -0.049810 3.601814 9 6 0 5.239993 -0.825791 4.009140 10 6 0 4.011931 -0.708891 3.365669 11 1 0 3.182632 -1.334560 3.683218 12 1 0 5.352603 -1.530898 4.828706 13 1 0 7.288085 -0.146615 4.105122 14 1 0 7.018065 1.447227 2.210004 15 1 0 4.835100 1.655983 1.069469 16 1 0 2.609797 0.980995 0.691748 17 6 0 -1.443189 -0.191807 -0.748274 18 6 0 -2.455775 0.709776 -0.367346 19 6 0 -3.626082 0.825754 -1.110730 20 6 0 -3.816632 0.048923 -2.257897 21 6 0 -2.820514 -0.842895 -2.654995 22 6 0 -1.648575 -0.958818 -1.908453 23 1 0 -0.876100 -1.656541 -2.223902 24 1 0 -2.953702 -1.449529 -3.546900 25 1 0 -4.731386 0.144089 -2.836623 26 1 0 -4.393393 1.529760 -0.799030 27 1 0 -2.319319 1.334876 0.510425 28 1 0 0.564071 -0.974891 -0.490804 29 1 0 -0.661868 0.658408 1.786818 30 1 0 1.256299 -0.659648 2.890347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346099 0.000000 3 C 2.491831 1.471233 0.000000 4 C 3.262418 2.492049 1.346046 0.000000 5 C 4.671240 3.883501 2.523537 1.469742 0.000000 6 C 5.634539 4.954438 3.748030 2.476147 1.405817 7 C 6.962514 6.252218 4.951032 3.769060 2.440435 8 C 7.455606 6.665563 5.239964 4.291808 2.822871 9 C 6.764763 5.920600 4.450377 3.800836 2.435347 10 C 5.393831 4.535120 3.064275 2.532221 1.408168 11 H 5.085483 4.206382 2.792575 2.767711 2.163474 12 H 7.441659 6.581997 5.121420 4.677343 3.416023 13 H 8.533824 7.744006 6.310044 5.378397 3.909503 14 H 7.755709 7.102956 5.879808 4.627262 3.419779 15 H 5.523174 4.967585 4.003468 2.665034 2.155226 16 H 3.184865 2.692288 2.087486 1.089910 2.170273 17 C 1.470032 2.524998 3.884367 4.671571 6.108925 18 C 2.533529 3.068370 4.539132 5.396565 6.854349 19 C 3.801840 4.454311 5.924417 6.767051 8.229931 20 C 4.292328 5.242771 6.667636 7.456329 8.909020 21 C 3.768942 4.952304 6.252183 6.961595 8.363141 22 C 2.475764 3.748376 4.953501 5.633323 7.008883 23 H 2.663871 4.002111 4.964399 5.520354 6.789166 24 H 4.626857 5.880444 7.101894 7.753958 9.109869 25 H 5.378901 6.312977 7.746223 8.534672 9.990068 26 H 4.678501 5.125932 6.586909 7.445027 8.895683 27 H 2.770228 2.798682 4.213174 5.091252 6.512342 28 H 1.089884 2.086905 2.690958 3.182730 4.456553 29 H 2.108963 1.091922 2.179041 3.241723 4.552496 30 H 3.242408 2.179422 1.092014 2.108331 2.782382 6 7 8 9 10 6 C 0.000000 7 C 1.394427 0.000000 8 C 2.416295 1.394753 0.000000 9 C 2.780759 2.412221 1.398568 0.000000 10 C 2.410710 2.788903 2.421405 1.391351 0.000000 11 H 3.400138 3.874970 3.400382 2.144249 1.086294 12 H 3.867716 3.398346 2.157319 1.086989 2.147923 13 H 3.403269 2.158397 1.086637 2.159901 3.405310 14 H 2.151479 1.086852 2.156804 3.400741 3.875725 15 H 1.087683 2.151486 3.399555 3.868437 3.397465 16 H 2.629073 4.020905 4.834287 4.602988 3.459993 17 C 7.010424 8.364467 8.908680 8.227992 6.852024 18 C 7.744636 9.111086 9.670551 8.985346 7.601266 19 C 9.085651 10.461737 11.049731 10.370533 8.985128 20 C 9.740570 11.114948 11.717439 11.048228 9.668773 21 C 9.180880 10.526221 11.113371 10.458622 9.107615 22 C 7.851732 9.180850 9.738873 9.082289 7.740811 23 H 7.597403 8.871265 9.404638 8.771976 7.485599 24 H 9.891618 11.211212 11.800377 11.163307 9.841351 25 H 10.804030 12.182388 12.800135 12.133983 10.753678 26 H 9.737755 11.107468 11.698368 11.021309 9.643949 27 H 7.406284 8.750178 9.288881 8.605387 7.239760 28 H 5.351982 6.633536 7.130937 6.491223 5.179853 29 H 5.617296 6.883571 7.258155 6.478698 5.119245 30 H 4.149993 5.157476 5.159426 4.141150 2.796760 11 12 13 14 15 11 H 0.000000 12 H 2.461598 0.000000 13 H 4.294643 2.487148 0.000000 14 H 4.961778 4.301231 2.490927 0.000000 15 H 4.301823 4.955389 4.299033 2.471788 0.000000 16 H 3.826072 5.563004 5.899916 4.685648 2.355898 17 C 6.507090 8.892618 9.989627 9.112116 6.792307 18 C 7.237266 9.643150 10.755426 9.845822 7.491102 19 C 8.602760 11.020321 12.135471 11.167424 8.776910 20 C 9.284426 11.695753 12.800039 11.802883 9.407788 21 C 8.743709 11.103106 12.180631 11.212070 8.872680 22 C 7.399225 9.733092 10.802160 9.892491 7.598898 23 H 7.174333 9.410197 10.439845 9.571350 7.378138 24 H 9.483798 11.796275 12.850885 11.873049 9.571860 25 H 10.359846 12.776920 13.883084 12.853646 10.443229 26 H 9.256945 11.662911 12.779589 11.801800 9.416598 27 H 6.889410 9.258434 10.364308 9.491467 7.183408 28 H 4.940515 7.178884 8.186632 7.403719 5.253346 29 H 4.727413 7.086607 8.320117 7.731926 5.632619 30 H 2.189728 4.614761 6.174247 6.172498 4.635252 16 17 18 19 20 16 H 0.000000 17 C 4.458231 0.000000 18 C 5.182206 1.408293 0.000000 19 C 6.493012 2.435534 1.391290 0.000000 20 C 7.132191 2.823144 2.421331 1.398488 0.000000 21 C 6.634421 2.440600 2.788756 2.412070 1.394732 22 C 5.353284 1.405882 2.410558 2.780574 2.416221 23 H 5.254435 2.155113 3.397297 3.868247 3.399484 24 H 7.404465 3.419916 3.875577 3.400578 2.156742 25 H 8.187966 3.909766 3.405251 2.159878 1.086626 26 H 7.181103 3.416149 2.147810 1.086990 2.157272 27 H 4.945129 2.163952 1.086210 2.143590 3.399886 28 H 3.067395 2.169932 3.460176 4.602609 4.833360 29 H 3.465116 2.785681 2.803777 4.148536 5.165629 30 H 3.059004 4.554741 5.125171 6.484803 7.262308 21 22 23 24 25 21 C 0.000000 22 C 1.394348 0.000000 23 H 2.151419 1.087677 0.000000 24 H 1.086848 2.151433 2.471762 0.000000 25 H 2.158369 3.403179 4.298944 2.490838 0.000000 26 H 3.398242 3.867540 4.955212 4.301123 2.487189 27 H 3.874760 3.400280 4.302093 4.961576 4.294039 28 H 4.019523 2.627886 2.354224 4.683987 5.898885 29 H 5.161721 4.152594 4.635813 6.176119 6.180753 30 H 6.885115 5.617497 5.629961 7.732151 8.324455 26 27 28 29 30 26 H 0.000000 27 H 2.460576 0.000000 28 H 5.562799 3.827718 0.000000 29 H 4.622786 2.198621 3.059110 0.000000 30 H 7.093943 4.735736 3.465651 2.575735 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3783199 0.1465989 0.1454306 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0587976542 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001928 -0.001172 0.003223 Rot= 1.000000 0.000188 -0.000004 -0.000164 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.104934605 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002409977 0.004810687 -0.002648623 2 6 -0.003729175 -0.010049719 0.002043267 3 6 -0.000006812 0.010106109 0.004277157 4 6 0.000981811 -0.004531694 -0.003319810 5 6 -0.000334370 -0.000181229 0.000052257 6 6 0.000543742 0.000037158 -0.000011323 7 6 -0.000329664 0.000189656 -0.000306536 8 6 -0.000060612 -0.000239163 0.000275510 9 6 0.000238256 0.000039865 0.000057468 10 6 -0.000031644 -0.000026704 -0.000266736 11 1 0.000078396 0.000031717 0.000138729 12 1 -0.000104353 -0.000010212 0.000012495 13 1 0.000012322 0.000040605 -0.000052551 14 1 0.000027500 0.000016594 0.000029551 15 1 -0.000088955 0.000047413 0.000011853 16 1 0.000095156 -0.000123722 -0.000040430 17 6 0.000097536 0.000131848 0.000409517 18 6 0.000359737 -0.000079116 0.000041627 19 6 -0.000260836 -0.000111716 -0.000157848 20 6 -0.000227545 0.000222779 0.000173755 21 6 0.000361566 -0.000267625 0.000150761 22 6 -0.000150767 0.000037446 -0.000501910 23 1 0.000034298 -0.000038319 0.000055035 24 1 -0.000020319 -0.000003347 -0.000026212 25 1 0.000051513 -0.000004454 -0.000065642 26 1 0.000062517 0.000041089 0.000072111 27 1 0.000005676 0.000034864 0.000048653 28 1 -0.000077098 -0.000067453 -0.000037627 29 1 0.000155909 0.000259122 -0.000089430 30 1 -0.000093759 -0.000312481 -0.000325066 ------------------------------------------------------------------- Cartesian Forces: Max 0.010106109 RMS 0.001857268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006146588 RMS 0.000729181 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 7 out of 31 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= -4.87D-04 DEPred=-4.71D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.5579D+00 7.0886D-01 Trust test= 1.03D+00 RLast= 2.36D-01 DXMaxT set to 9.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00255 0.01202 0.01550 0.01673 Eigenvalues --- 0.01745 0.01759 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01767 Eigenvalues --- 0.01773 0.01790 0.01827 0.01855 0.02108 Eigenvalues --- 0.02283 0.02465 0.02530 0.02596 0.02760 Eigenvalues --- 0.03327 0.12432 0.14183 0.14997 0.15673 Eigenvalues --- 0.15910 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16024 0.16033 Eigenvalues --- 0.18556 0.20657 0.21776 0.21992 0.22000 Eigenvalues --- 0.22032 0.22084 0.22292 0.22764 0.23481 Eigenvalues --- 0.25033 0.25799 0.28577 0.30175 0.31671 Eigenvalues --- 0.34499 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34822 0.34831 Eigenvalues --- 0.34843 0.34874 0.34908 0.35070 0.35320 Eigenvalues --- 0.38227 0.38341 0.38573 0.39375 0.41392 Eigenvalues --- 0.41790 0.41790 0.41794 0.41850 0.42895 Eigenvalues --- 0.48882 0.62567 0.647831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.19927596D-05 EMin= 2.15245324D-03 Quartic linear search produced a step of 0.12515. Iteration 1 RMS(Cart)= 0.00435597 RMS(Int)= 0.00003594 Iteration 2 RMS(Cart)= 0.00004451 RMS(Int)= 0.00003011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003011 Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000483 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000499 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54376 -0.00011 -0.00053 -0.00005 -0.00058 2.54318 R2 2.77796 -0.00037 0.00047 -0.00145 -0.00097 2.77698 R3 2.05958 0.00000 -0.00004 0.00002 -0.00002 2.05957 R4 2.78023 0.00012 0.00136 -0.00048 0.00087 2.78110 R5 2.06343 -0.00003 0.00016 -0.00017 -0.00001 2.06342 R6 2.54366 0.00003 -0.00054 0.00015 -0.00039 2.54327 R7 2.06361 -0.00012 0.00019 -0.00044 -0.00026 2.06335 R8 2.77741 -0.00006 0.00041 -0.00030 0.00011 2.77752 R9 2.05963 -0.00003 -0.00003 -0.00005 -0.00009 2.05955 R10 2.65661 0.00024 -0.00031 0.00110 0.00080 2.65741 R11 2.66105 -0.00001 -0.00008 -0.00017 -0.00025 2.66080 R12 2.63508 -0.00027 0.00016 -0.00095 -0.00079 2.63429 R13 2.05542 0.00003 -0.00005 0.00014 0.00009 2.05551 R14 2.63570 0.00026 -0.00020 0.00098 0.00079 2.63649 R15 2.05385 0.00002 -0.00007 0.00011 0.00004 2.05390 R16 2.64291 -0.00010 -0.00001 -0.00038 -0.00040 2.64251 R17 2.05345 -0.00002 0.00000 -0.00004 -0.00004 2.05341 R18 2.62927 0.00009 -0.00006 0.00047 0.00042 2.62969 R19 2.05411 0.00001 -0.00004 0.00005 0.00000 2.05412 R20 2.05280 -0.00004 -0.00005 -0.00005 -0.00010 2.05270 R21 2.66129 -0.00020 -0.00006 -0.00061 -0.00066 2.66062 R22 2.65673 0.00023 -0.00029 0.00100 0.00071 2.65744 R23 2.62916 0.00017 -0.00007 0.00062 0.00055 2.62971 R24 2.05264 0.00006 -0.00007 0.00024 0.00017 2.05281 R25 2.64276 -0.00003 -0.00003 -0.00016 -0.00020 2.64256 R26 2.05411 0.00000 -0.00004 0.00004 -0.00000 2.05411 R27 2.63566 0.00031 -0.00020 0.00108 0.00088 2.63654 R28 2.05343 -0.00001 -0.00000 -0.00002 -0.00002 2.05341 R29 2.63494 -0.00023 0.00014 -0.00080 -0.00066 2.63427 R30 2.05384 0.00003 -0.00007 0.00013 0.00006 2.05390 R31 2.05541 0.00003 -0.00005 0.00015 0.00010 2.05551 A1 2.22319 -0.00027 0.00017 -0.00099 -0.00083 2.22236 A2 2.05095 0.00022 -0.00004 0.00104 0.00099 2.05194 A3 2.00904 0.00005 -0.00012 -0.00004 -0.00017 2.00888 A4 2.16965 0.00025 0.00055 0.00014 0.00055 2.17020 A5 2.08406 0.00040 0.00206 -0.00095 0.00098 2.08504 A6 2.01868 -0.00022 -0.00086 0.00097 -0.00004 2.01864 A7 2.17005 0.00018 0.00060 -0.00015 0.00032 2.17037 A8 2.01915 -0.00031 -0.00081 0.00031 -0.00064 2.01850 A9 2.08297 0.00057 0.00193 0.00026 0.00205 2.08502 A10 2.22134 0.00019 -0.00006 0.00129 0.00122 2.22257 A11 2.05192 -0.00002 0.00008 -0.00024 -0.00016 2.05177 A12 2.00991 -0.00017 -0.00001 -0.00104 -0.00106 2.00885 A13 2.07457 -0.00018 0.00004 -0.00105 -0.00101 2.07356 A14 2.15098 0.00024 -0.00011 0.00154 0.00142 2.15240 A15 2.05763 -0.00006 0.00007 -0.00048 -0.00041 2.05722 A16 2.11653 0.00002 -0.00002 0.00022 0.00020 2.11673 A17 2.07806 -0.00008 0.00011 -0.00073 -0.00062 2.07744 A18 2.08859 0.00006 -0.00009 0.00050 0.00041 2.08900 A19 2.09553 0.00003 -0.00001 0.00010 0.00008 2.09562 A20 2.08970 0.00002 -0.00005 0.00025 0.00020 2.08990 A21 2.09795 -0.00005 0.00006 -0.00035 -0.00028 2.09767 A22 2.08460 -0.00001 -0.00000 -0.00013 -0.00013 2.08447 A23 2.10087 -0.00006 0.00011 -0.00052 -0.00041 2.10047 A24 2.09769 0.00007 -0.00011 0.00066 0.00055 2.09824 A25 2.10196 -0.00002 -0.00000 -0.00004 -0.00004 2.10192 A26 2.09298 0.00011 -0.00015 0.00098 0.00083 2.09380 A27 2.08822 -0.00010 0.00015 -0.00093 -0.00078 2.08744 A28 2.11004 0.00004 -0.00003 0.00033 0.00029 2.11034 A29 2.08986 0.00011 -0.00012 0.00118 0.00106 2.09092 A30 2.08316 -0.00015 0.00014 -0.00143 -0.00130 2.08187 A31 2.15236 -0.00017 0.00006 -0.00019 -0.00014 2.15222 A32 2.07363 0.00008 -0.00007 0.00006 -0.00001 2.07361 A33 2.05720 0.00009 0.00002 0.00013 0.00015 2.05735 A34 2.11023 -0.00001 -0.00001 0.00006 0.00005 2.11029 A35 2.09057 0.00001 -0.00003 0.00035 0.00032 2.09088 A36 2.08229 0.00000 0.00003 -0.00037 -0.00034 2.08195 A37 2.10203 -0.00003 0.00001 -0.00011 -0.00010 2.10193 A38 2.08812 -0.00009 0.00014 -0.00089 -0.00076 2.08736 A39 2.09301 0.00012 -0.00015 0.00100 0.00085 2.09387 A40 2.08451 -0.00001 -0.00002 -0.00004 -0.00005 2.08446 A41 2.09779 0.00007 -0.00010 0.00058 0.00048 2.09827 A42 2.10087 -0.00006 0.00011 -0.00055 -0.00043 2.10044 A43 2.09555 0.00001 -0.00001 0.00006 0.00005 2.09560 A44 2.09789 -0.00003 0.00005 -0.00028 -0.00023 2.09766 A45 2.08974 0.00002 -0.00004 0.00022 0.00018 2.08992 A46 2.11679 -0.00005 0.00001 -0.00012 -0.00011 2.11667 A47 2.07779 -0.00003 0.00007 -0.00037 -0.00030 2.07749 A48 2.08860 0.00008 -0.00008 0.00049 0.00040 2.08900 D1 3.08939 0.00158 0.00400 -0.00150 0.00255 3.09195 D2 0.11222 -0.00163 -0.00629 -0.00280 -0.00914 0.10308 D3 -0.05207 0.00162 0.00281 0.00284 0.00570 -0.04637 D4 -3.02925 -0.00159 -0.00748 0.00154 -0.00599 -3.03524 D5 0.16591 -0.00001 -0.00043 -0.00796 -0.00839 0.15752 D6 -2.97526 0.00000 -0.00046 -0.00731 -0.00776 -2.98303 D7 -2.97581 -0.00005 0.00074 -0.01221 -0.01147 -2.98728 D8 0.16620 -0.00004 0.00071 -0.01155 -0.01085 0.15536 D9 1.25664 -0.00615 0.00000 0.00000 -0.00000 1.25664 D10 -2.04552 -0.00293 0.01012 0.00309 0.01318 -2.03234 D11 -2.04381 -0.00299 0.01031 0.00110 0.01138 -2.03244 D12 0.93721 0.00022 0.02043 0.00419 0.02455 0.96177 D13 3.08785 0.00161 0.00384 0.00091 0.00481 3.09265 D14 -0.04912 0.00154 0.00319 -0.00055 0.00269 -0.04642 D15 0.11230 -0.00163 -0.00627 -0.00229 -0.00860 0.10370 D16 -3.02466 -0.00170 -0.00691 -0.00375 -0.01072 -3.03538 D17 -2.97717 -0.00001 -0.00076 0.00219 0.00142 -2.97575 D18 0.16432 -0.00003 -0.00067 0.00206 0.00138 0.16571 D19 0.15989 0.00006 -0.00013 0.00362 0.00350 0.16338 D20 -2.98181 0.00004 -0.00004 0.00350 0.00346 -2.97835 D21 3.13066 -0.00004 0.00016 -0.00167 -0.00151 3.12915 D22 -0.00804 0.00002 -0.00014 0.00200 0.00185 -0.00619 D23 -0.01083 -0.00003 0.00007 -0.00155 -0.00148 -0.01231 D24 3.13365 0.00003 -0.00023 0.00212 0.00189 3.13554 D25 -3.13007 0.00004 -0.00021 0.00183 0.00162 -3.12845 D26 0.02846 -0.00003 0.00012 -0.00318 -0.00306 0.02540 D27 0.01142 0.00002 -0.00013 0.00170 0.00158 0.01300 D28 -3.11323 -0.00005 0.00021 -0.00330 -0.00310 -3.11633 D29 0.00336 0.00002 -0.00002 0.00078 0.00077 0.00413 D30 -3.14024 0.00003 -0.00012 0.00243 0.00232 -3.13792 D31 -3.14114 -0.00004 0.00029 -0.00291 -0.00262 3.13943 D32 -0.00155 -0.00003 0.00019 -0.00126 -0.00107 -0.00262 D33 0.00380 -0.00001 0.00001 -0.00013 -0.00012 0.00368 D34 3.13879 0.00001 -0.00002 0.00076 0.00073 3.13952 D35 -3.13578 -0.00002 0.00011 -0.00178 -0.00167 -3.13745 D36 -0.00079 -0.00001 0.00008 -0.00090 -0.00082 -0.00161 D37 -0.00319 0.00000 -0.00007 0.00029 0.00022 -0.00296 D38 3.13040 0.00003 -0.00011 0.00193 0.00182 3.13221 D39 -3.13818 -0.00001 -0.00003 -0.00059 -0.00062 -3.13880 D40 -0.00460 0.00002 -0.00008 0.00105 0.00097 -0.00363 D41 -0.00460 -0.00001 0.00012 -0.00111 -0.00098 -0.00558 D42 3.12012 0.00006 -0.00021 0.00391 0.00369 3.12381 D43 -3.13820 -0.00004 0.00017 -0.00275 -0.00258 -3.14078 D44 -0.01348 0.00003 -0.00016 0.00226 0.00210 -0.01139 D45 -3.13071 0.00005 -0.00028 0.00283 0.00256 -3.12815 D46 0.02578 0.00002 -0.00020 0.00014 -0.00006 0.02573 D47 0.01047 0.00004 -0.00025 0.00218 0.00194 0.01240 D48 -3.11623 0.00001 -0.00017 -0.00051 -0.00068 -3.11690 D49 3.13154 -0.00006 0.00025 -0.00290 -0.00266 3.12889 D50 -0.00728 0.00000 -0.00006 0.00063 0.00056 -0.00672 D51 -0.00965 -0.00005 0.00022 -0.00228 -0.00207 -0.01172 D52 3.13471 0.00001 -0.00009 0.00125 0.00116 3.13586 D53 -0.00419 -0.00002 0.00018 -0.00157 -0.00139 -0.00558 D54 -3.13949 0.00000 0.00002 -0.00060 -0.00058 -3.14008 D55 3.12257 0.00001 0.00010 0.00111 0.00121 3.12378 D56 -0.01273 0.00003 -0.00006 0.00208 0.00202 -0.01071 D57 -0.00323 0.00001 -0.00007 0.00097 0.00091 -0.00233 D58 -3.13953 0.00003 -0.00020 0.00159 0.00139 -3.13814 D59 3.13205 -0.00001 0.00009 -0.00000 0.00009 3.13214 D60 -0.00424 0.00001 -0.00004 0.00061 0.00057 -0.00367 D61 0.00407 -0.00002 0.00004 -0.00106 -0.00102 0.00304 D62 -3.13692 0.00000 -0.00003 -0.00059 -0.00062 -3.13754 D63 3.14035 -0.00004 0.00017 -0.00167 -0.00151 3.13884 D64 -0.00064 -0.00002 0.00010 -0.00120 -0.00110 -0.00174 D65 0.00251 0.00004 -0.00012 0.00176 0.00164 0.00415 D66 3.14132 -0.00002 0.00019 -0.00179 -0.00160 3.13972 D67 -3.13968 0.00002 -0.00005 0.00129 0.00124 -3.13845 D68 -0.00087 -0.00004 0.00026 -0.00227 -0.00201 -0.00288 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.030009 0.001800 NO RMS Displacement 0.004376 0.001200 NO Predicted change in Energy=-1.250374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194360 -0.368829 0.006976 2 6 0 0.106562 0.137605 1.216988 3 6 0 1.359168 -0.131059 1.941340 4 6 0 2.559347 0.369537 1.594557 5 6 0 3.836850 0.191946 2.299366 6 6 0 4.945382 0.957444 1.896029 7 6 0 6.177368 0.841190 2.537863 8 6 0 6.331108 -0.050915 3.599471 9 6 0 5.242004 -0.827018 4.008029 10 6 0 4.013036 -0.710469 3.365747 11 1 0 3.184122 -1.334403 3.687507 12 1 0 5.354438 -1.531160 4.828451 13 1 0 7.289910 -0.146570 4.101749 14 1 0 7.016728 1.447611 2.207671 15 1 0 4.831867 1.656389 1.070347 16 1 0 2.609632 0.980137 0.693200 17 6 0 -1.442871 -0.192108 -0.747654 18 6 0 -2.456078 0.708065 -0.366340 19 6 0 -3.626543 0.823756 -1.110068 20 6 0 -3.815323 0.048976 -2.258786 21 6 0 -2.817676 -0.841496 -2.656703 22 6 0 -1.646109 -0.956874 -1.910148 23 1 0 -0.873085 -1.654331 -2.225017 24 1 0 -2.949917 -1.446922 -3.549607 25 1 0 -4.729241 0.144393 -2.838772 26 1 0 -4.394278 1.526688 -0.796994 27 1 0 -2.321728 1.330974 0.513420 28 1 0 0.559214 -0.984620 -0.483692 29 1 0 -0.659583 0.674288 1.780260 30 1 0 1.252398 -0.662229 2.889313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345793 0.000000 3 C 2.492338 1.471695 0.000000 4 C 3.263204 2.492489 1.345839 0.000000 5 C 4.671208 3.884526 2.524168 1.469799 0.000000 6 C 5.634223 4.954534 3.748042 2.475819 1.406240 7 C 6.961929 6.252553 4.951379 3.768602 2.440578 8 C 7.455792 6.667588 5.241756 4.292161 2.823221 9 C 6.765531 5.923948 4.453310 3.801741 2.435625 10 C 5.394464 4.538384 3.067192 2.533129 1.408035 11 H 5.088495 4.212083 2.797783 2.770234 2.163962 12 H 7.442231 6.585411 5.124244 4.677954 3.415910 13 H 8.534100 7.746165 6.311997 5.378718 3.909833 14 H 7.755147 7.102673 5.879721 4.626705 3.420047 15 H 5.522248 4.965553 4.001654 2.663669 2.155258 16 H 3.186375 2.692503 2.087168 1.089865 2.169580 17 C 1.469516 2.523742 3.884050 4.671097 6.107970 18 C 2.532673 3.065857 4.537138 5.395758 6.853708 19 C 3.801306 4.452198 5.922844 6.766575 8.229560 20 C 4.291807 5.241188 6.666996 7.455697 8.908027 21 C 3.768340 4.951292 6.252420 6.960761 8.361420 22 C 2.475628 3.748162 4.954556 5.632777 7.007328 23 H 2.663640 4.002268 4.966069 5.519672 6.786920 24 H 4.626517 5.879900 7.102831 7.753317 9.108050 25 H 5.378366 6.311436 7.745584 8.533968 9.989026 26 H 4.677463 5.122816 6.583976 7.443884 8.894968 27 H 2.769749 2.795663 4.210165 5.090983 6.512686 28 H 1.089875 2.087246 2.692448 3.186439 4.457872 29 H 2.109280 1.091917 2.179423 3.238652 4.551927 30 H 3.238374 2.179299 1.091877 2.109278 2.785148 6 7 8 9 10 6 C 0.000000 7 C 1.394008 0.000000 8 C 2.416349 1.395170 0.000000 9 C 2.780797 2.412304 1.398357 0.000000 10 C 2.410659 2.788794 2.421383 1.391571 0.000000 11 H 3.400587 3.874843 3.399796 2.143607 1.086242 12 H 3.867762 3.398831 2.157638 1.086992 2.147649 13 H 3.403067 2.158508 1.086615 2.160026 3.405522 14 H 2.151246 1.086876 2.157027 3.400716 3.875644 15 H 1.087731 2.151401 3.399865 3.868526 3.397258 16 H 2.627363 4.018809 4.833101 4.602530 3.459798 17 C 7.008588 8.362439 8.907985 8.228438 6.852422 18 C 7.743520 9.109803 9.670489 8.986214 7.601983 19 C 9.084733 10.460611 11.049870 10.371648 8.986097 20 C 9.738467 11.112575 11.716621 11.048778 9.669298 21 C 9.177615 10.522632 11.111480 10.458361 9.107453 22 C 7.848525 9.177398 9.737179 9.082278 7.740911 23 H 7.593349 8.866879 9.401915 8.770953 7.484765 24 H 9.887955 11.207144 11.798117 11.162871 9.841097 25 H 10.801746 12.179813 12.799236 12.134580 10.754267 26 H 9.736820 11.106344 11.698361 11.022074 9.644492 27 H 7.406890 8.750594 9.290043 8.606931 7.241029 28 H 5.354732 6.635287 7.131535 6.490679 5.179018 29 H 5.613306 6.880822 7.259835 6.484258 5.124909 30 H 4.153081 5.161310 5.164429 4.146762 2.801863 11 12 13 14 15 11 H 0.000000 12 H 2.459825 0.000000 13 H 4.294187 2.488219 0.000000 14 H 4.961692 4.301717 2.490697 0.000000 15 H 4.302258 4.955491 4.299073 2.471986 0.000000 16 H 3.827925 5.562452 5.898531 4.683444 2.353271 17 C 6.510342 8.893224 9.989006 9.109745 6.789286 18 C 7.239973 9.643866 10.755394 9.844111 7.488493 19 C 8.605785 11.021327 12.135630 11.165832 8.774519 20 C 9.287861 11.696593 12.799251 11.799947 9.404297 21 C 8.747202 11.103451 12.178789 11.207928 8.868249 22 C 7.403202 9.733765 10.800552 9.888515 7.594516 23 H 7.177829 9.410028 10.437232 9.566605 7.373383 24 H 9.487619 11.796663 12.848666 11.868386 9.567166 25 H 10.363419 12.777886 13.882200 12.850399 10.439450 26 H 9.258981 11.663342 12.779582 11.800226 9.414114 27 H 6.891549 9.259311 10.365463 9.491620 7.182617 28 H 4.940789 7.177169 8.187238 7.406664 5.257902 29 H 4.737773 7.093935 8.322112 7.726995 5.623568 30 H 2.195561 4.619743 6.179600 6.176048 4.636510 16 17 18 19 20 16 H 0.000000 17 C 4.457915 0.000000 18 C 5.182477 1.407942 0.000000 19 C 6.493544 2.435518 1.391583 0.000000 20 C 7.131713 2.823148 2.421425 1.398383 0.000000 21 C 6.632939 2.440545 2.788845 2.412346 1.395198 22 C 5.351707 1.406259 2.410687 2.780807 2.416355 23 H 5.252212 2.155308 3.397273 3.868535 3.399876 24 H 7.402743 3.420041 3.875698 3.400758 2.157048 25 H 8.187329 3.909761 3.405571 2.160068 1.086616 26 H 7.181515 3.415771 2.147609 1.086989 2.157697 27 H 4.947093 2.163903 1.086298 2.143717 3.399922 28 H 3.074014 2.169354 3.459904 4.602514 4.832789 29 H 3.458758 2.784696 2.799362 4.144778 5.163681 30 H 3.059799 4.551156 5.121502 6.481301 7.258825 21 22 23 24 25 21 C 0.000000 22 C 1.393997 0.000000 23 H 2.151392 1.087730 0.000000 24 H 1.086879 2.151252 2.472000 0.000000 25 H 2.158519 3.403062 4.299074 2.490695 0.000000 26 H 3.398894 3.867767 4.955495 4.301791 2.488332 27 H 3.874954 3.400645 4.302285 4.961806 4.294332 28 H 4.018190 2.626594 2.352064 4.682686 5.898205 29 H 5.161551 4.153677 4.637919 6.176782 6.178864 30 H 6.881565 5.614534 5.626573 7.728835 8.321154 26 27 28 29 30 26 H 0.000000 27 H 2.459869 0.000000 28 H 5.562545 3.828320 0.000000 29 H 4.617009 2.190627 3.059889 0.000000 30 H 7.089793 4.732030 3.458556 2.583012 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3760492 0.1466304 0.1454450 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0565036041 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000003 0.000045 0.000110 Rot= 1.000000 -0.000115 -0.000010 -0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.104946397 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002450985 0.004452471 -0.002447834 2 6 -0.003243894 -0.009091660 0.002037505 3 6 -0.000043329 0.009115124 0.003805179 4 6 0.000957217 -0.004547587 -0.003292669 5 6 -0.000037352 -0.000122541 -0.000026396 6 6 0.000069404 0.000071186 0.000038747 7 6 -0.000079253 0.000031489 -0.000001306 8 6 -0.000029230 -0.000055512 0.000047810 9 6 0.000096717 0.000055447 -0.000006714 10 6 -0.000095070 0.000140300 0.000000630 11 1 -0.000026763 -0.000029734 -0.000027374 12 1 -0.000014781 -0.000026171 -0.000021336 13 1 0.000010300 0.000010784 -0.000027804 14 1 0.000026409 -0.000027883 -0.000006413 15 1 -0.000016354 -0.000026096 -0.000018371 16 1 0.000004733 0.000042924 0.000022022 17 6 -0.000026721 0.000043336 -0.000036832 18 6 -0.000029458 -0.000065220 0.000045459 19 6 0.000004301 0.000001581 -0.000112027 20 6 -0.000015959 0.000037991 0.000065007 21 6 0.000040289 0.000018930 0.000042334 22 6 -0.000092894 -0.000067922 -0.000022690 23 1 0.000024384 0.000025254 0.000011741 24 1 -0.000011221 0.000022436 -0.000019446 25 1 0.000008997 -0.000025041 -0.000006818 26 1 0.000006974 0.000006655 0.000008151 27 1 -0.000009871 0.000006210 -0.000030610 28 1 0.000004771 0.000015107 -0.000002403 29 1 0.000056812 -0.000001744 -0.000014282 30 1 0.000009858 -0.000010116 -0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.009115124 RMS 0.001697416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005831107 RMS 0.000686153 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 7 out of 31 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= -1.18D-05 DEPred=-1.25D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.5579D+00 1.2919D-01 Trust test= 9.43D-01 RLast= 4.31D-02 DXMaxT set to 9.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00212 0.00264 0.01080 0.01543 0.01677 Eigenvalues --- 0.01746 0.01759 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01771 Eigenvalues --- 0.01773 0.01791 0.01844 0.01986 0.02114 Eigenvalues --- 0.02281 0.02465 0.02518 0.02637 0.02761 Eigenvalues --- 0.03326 0.12445 0.14107 0.14812 0.15688 Eigenvalues --- 0.15932 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16018 0.16027 0.16083 Eigenvalues --- 0.18645 0.20656 0.21790 0.21993 0.22000 Eigenvalues --- 0.22027 0.22274 0.22324 0.22790 0.23558 Eigenvalues --- 0.25276 0.25841 0.28906 0.30254 0.31628 Eigenvalues --- 0.34242 0.34804 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34827 0.34839 Eigenvalues --- 0.34857 0.34872 0.34905 0.34999 0.35252 Eigenvalues --- 0.38228 0.38341 0.38648 0.39429 0.41404 Eigenvalues --- 0.41790 0.41793 0.41797 0.41938 0.42904 Eigenvalues --- 0.48897 0.62578 0.648421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.73553285D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99267 0.00733 Iteration 1 RMS(Cart)= 0.00371562 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 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 2.54318 0.00004 0.00000 -0.00004 -0.00004 2.54314 R2 2.77698 0.00012 0.00001 0.00038 0.00038 2.77737 R3 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R4 2.78110 0.00010 -0.00001 0.00043 0.00042 2.78152 R5 2.06342 -0.00005 0.00000 -0.00015 -0.00015 2.06327 R6 2.54327 -0.00004 0.00000 -0.00016 -0.00015 2.54312 R7 2.06335 0.00000 0.00000 -0.00003 -0.00003 2.06332 R8 2.77752 -0.00011 -0.00000 -0.00031 -0.00031 2.77720 R9 2.05955 0.00001 0.00000 0.00002 0.00002 2.05957 R10 2.65741 0.00002 -0.00001 0.00013 0.00012 2.65753 R11 2.66080 -0.00011 0.00000 -0.00028 -0.00028 2.66052 R12 2.63429 -0.00004 0.00001 -0.00015 -0.00015 2.63415 R13 2.05551 -0.00000 -0.00000 0.00001 0.00001 2.05552 R14 2.63649 0.00001 -0.00001 0.00011 0.00010 2.63659 R15 2.05390 0.00001 -0.00000 0.00002 0.00002 2.05392 R16 2.64251 -0.00005 0.00000 -0.00015 -0.00015 2.64236 R17 2.05341 -0.00000 0.00000 -0.00001 -0.00001 2.05339 R18 2.62969 0.00004 -0.00000 0.00015 0.00014 2.62983 R19 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R20 2.05270 0.00003 0.00000 0.00007 0.00007 2.05277 R21 2.66062 0.00001 0.00000 -0.00003 -0.00002 2.66060 R22 2.65744 0.00002 -0.00001 0.00011 0.00011 2.65755 R23 2.62971 0.00002 -0.00000 0.00011 0.00010 2.62981 R24 2.05281 -0.00002 -0.00000 -0.00005 -0.00005 2.05275 R25 2.64256 -0.00008 0.00000 -0.00021 -0.00021 2.64236 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63654 -0.00002 -0.00001 0.00003 0.00003 2.63657 R28 2.05341 -0.00001 0.00000 -0.00002 -0.00002 2.05339 R29 2.63427 -0.00003 0.00000 -0.00012 -0.00012 2.63415 R30 2.05390 0.00000 -0.00000 0.00002 0.00002 2.05392 R31 2.05551 -0.00000 -0.00000 0.00000 0.00000 2.05551 A1 2.22236 0.00006 0.00001 0.00028 0.00029 2.22265 A2 2.05194 -0.00003 -0.00001 -0.00010 -0.00011 2.05184 A3 2.00888 -0.00003 0.00000 -0.00018 -0.00018 2.00869 A4 2.17020 0.00011 -0.00000 0.00003 0.00003 2.17023 A5 2.08504 0.00039 -0.00001 0.00036 0.00035 2.08539 A6 2.01864 -0.00013 0.00000 -0.00018 -0.00018 2.01847 A7 2.17037 0.00010 -0.00000 -0.00005 -0.00005 2.17032 A8 2.01850 -0.00009 0.00000 0.00000 0.00001 2.01851 A9 2.08502 0.00036 -0.00002 0.00024 0.00022 2.08525 A10 2.22257 -0.00010 -0.00001 -0.00025 -0.00026 2.22231 A11 2.05177 0.00006 0.00000 0.00026 0.00026 2.05203 A12 2.00885 0.00004 0.00001 -0.00001 -0.00000 2.00885 A13 2.07356 0.00005 0.00001 0.00006 0.00007 2.07363 A14 2.15240 -0.00008 -0.00001 -0.00015 -0.00016 2.15225 A15 2.05722 0.00003 0.00000 0.00009 0.00009 2.05731 A16 2.11673 -0.00002 -0.00000 -0.00008 -0.00008 2.11665 A17 2.07744 -0.00001 0.00000 -0.00014 -0.00014 2.07730 A18 2.08900 0.00004 -0.00000 0.00023 0.00023 2.08922 A19 2.09562 0.00001 -0.00000 0.00005 0.00005 2.09567 A20 2.08990 0.00002 -0.00000 0.00014 0.00013 2.09004 A21 2.09767 -0.00003 0.00000 -0.00019 -0.00019 2.09748 A22 2.08447 -0.00001 0.00000 -0.00004 -0.00003 2.08443 A23 2.10047 -0.00003 0.00000 -0.00020 -0.00020 2.10027 A24 2.09824 0.00003 -0.00000 0.00023 0.00023 2.09847 A25 2.10192 0.00000 0.00000 0.00001 0.00001 2.10193 A26 2.09380 0.00002 -0.00001 0.00021 0.00020 2.09401 A27 2.08744 -0.00003 0.00001 -0.00022 -0.00022 2.08722 A28 2.11034 -0.00001 -0.00000 -0.00002 -0.00002 2.11032 A29 2.09092 -0.00002 -0.00001 0.00000 -0.00001 2.09091 A30 2.08187 0.00003 0.00001 -0.00000 0.00001 2.08187 A31 2.15222 0.00006 0.00000 0.00027 0.00027 2.15249 A32 2.07361 -0.00002 0.00000 -0.00012 -0.00012 2.07349 A33 2.05735 -0.00004 -0.00000 -0.00014 -0.00015 2.05720 A34 2.11029 0.00001 -0.00000 0.00009 0.00009 2.11037 A35 2.09088 0.00001 -0.00000 0.00012 0.00012 2.09100 A36 2.08195 -0.00002 0.00000 -0.00022 -0.00022 2.08173 A37 2.10193 0.00001 0.00000 0.00001 0.00001 2.10194 A38 2.08736 -0.00002 0.00001 -0.00015 -0.00014 2.08722 A39 2.09387 0.00001 -0.00001 0.00014 0.00014 2.09400 A40 2.08446 -0.00001 0.00000 -0.00005 -0.00005 2.08441 A41 2.09827 0.00003 -0.00000 0.00022 0.00021 2.09848 A42 2.10044 -0.00002 0.00000 -0.00017 -0.00016 2.10028 A43 2.09560 0.00002 -0.00000 0.00008 0.00008 2.09568 A44 2.09766 -0.00003 0.00000 -0.00020 -0.00020 2.09746 A45 2.08992 0.00001 -0.00000 0.00012 0.00012 2.09004 A46 2.11667 0.00001 0.00000 0.00003 0.00003 2.11671 A47 2.07749 -0.00003 0.00000 -0.00022 -0.00021 2.07728 A48 2.08900 0.00003 -0.00000 0.00019 0.00019 2.08919 D1 3.09195 0.00147 -0.00002 0.00070 0.00068 3.09263 D2 0.10308 -0.00147 0.00007 -0.00101 -0.00094 0.10214 D3 -0.04637 0.00147 -0.00004 0.00033 0.00029 -0.04608 D4 -3.03524 -0.00148 0.00004 -0.00138 -0.00133 -3.03657 D5 0.15752 0.00000 0.00006 0.00111 0.00117 0.15869 D6 -2.98303 -0.00000 0.00006 0.00090 0.00096 -2.98207 D7 -2.98728 0.00001 0.00008 0.00148 0.00156 -2.98572 D8 0.15536 0.00001 0.00008 0.00126 0.00134 0.15670 D9 1.25664 -0.00583 0.00000 0.00000 -0.00000 1.25664 D10 -2.03234 -0.00296 -0.00010 0.00155 0.00146 -2.03089 D11 -2.03244 -0.00295 -0.00008 0.00168 0.00160 -2.03084 D12 0.96177 -0.00008 -0.00018 0.00324 0.00306 0.96483 D13 3.09265 0.00146 -0.00004 0.00012 0.00008 3.09274 D14 -0.04642 0.00148 -0.00002 0.00085 0.00082 -0.04560 D15 0.10370 -0.00148 0.00006 -0.00148 -0.00141 0.10229 D16 -3.03538 -0.00146 0.00008 -0.00075 -0.00067 -3.03605 D17 -2.97575 -0.00000 -0.00001 -0.00646 -0.00647 -2.98222 D18 0.16571 -0.00001 -0.00001 -0.00723 -0.00724 0.15847 D19 0.16338 -0.00002 -0.00003 -0.00717 -0.00720 0.15619 D20 -2.97835 -0.00004 -0.00003 -0.00794 -0.00796 -2.98631 D21 3.12915 0.00001 0.00001 0.00044 0.00045 3.12961 D22 -0.00619 -0.00002 -0.00001 -0.00089 -0.00090 -0.00709 D23 -0.01231 0.00002 0.00001 0.00117 0.00118 -0.01113 D24 3.13554 -0.00001 -0.00001 -0.00016 -0.00017 3.13536 D25 -3.12845 -0.00002 -0.00001 -0.00080 -0.00082 -3.12927 D26 0.02540 0.00002 0.00002 0.00071 0.00073 0.02613 D27 0.01300 -0.00003 -0.00001 -0.00156 -0.00158 0.01143 D28 -3.11633 0.00001 0.00002 -0.00005 -0.00003 -3.11636 D29 0.00413 -0.00000 -0.00001 -0.00010 -0.00011 0.00402 D30 -3.13792 -0.00003 -0.00002 -0.00150 -0.00151 -3.13943 D31 3.13943 0.00003 0.00002 0.00123 0.00125 3.14068 D32 -0.00262 -0.00000 0.00001 -0.00016 -0.00015 -0.00277 D33 0.00368 -0.00001 0.00000 -0.00060 -0.00059 0.00309 D34 3.13952 -0.00002 -0.00001 -0.00104 -0.00104 3.13848 D35 -3.13745 0.00002 0.00001 0.00080 0.00081 -3.13664 D36 -0.00161 0.00001 0.00001 0.00036 0.00036 -0.00125 D37 -0.00296 0.00000 -0.00000 0.00020 0.00020 -0.00276 D38 3.13221 -0.00001 -0.00001 -0.00048 -0.00050 3.13172 D39 -3.13880 0.00001 0.00000 0.00064 0.00065 -3.13816 D40 -0.00363 -0.00000 -0.00001 -0.00004 -0.00005 -0.00368 D41 -0.00558 0.00002 0.00001 0.00091 0.00091 -0.00467 D42 3.12381 -0.00002 -0.00003 -0.00060 -0.00062 3.12319 D43 -3.14078 0.00003 0.00002 0.00158 0.00160 -3.13918 D44 -0.01139 -0.00000 -0.00002 0.00008 0.00007 -0.01132 D45 -3.12815 -0.00003 -0.00002 -0.00141 -0.00143 -3.12958 D46 0.02573 0.00000 0.00000 -0.00021 -0.00020 0.02552 D47 0.01240 -0.00002 -0.00001 -0.00120 -0.00121 0.01119 D48 -3.11690 0.00001 0.00000 0.00000 0.00001 -3.11689 D49 3.12889 0.00002 0.00002 0.00099 0.00101 3.12989 D50 -0.00672 -0.00001 -0.00000 -0.00020 -0.00021 -0.00693 D51 -0.01172 0.00002 0.00002 0.00079 0.00080 -0.01091 D52 3.13586 -0.00001 -0.00001 -0.00040 -0.00041 3.13545 D53 -0.00558 0.00002 0.00001 0.00115 0.00116 -0.00442 D54 -3.14008 0.00001 0.00000 0.00064 0.00065 -3.13943 D55 3.12378 -0.00001 -0.00001 -0.00004 -0.00005 3.12374 D56 -0.01071 -0.00001 -0.00001 -0.00055 -0.00056 -0.01127 D57 -0.00233 -0.00001 -0.00001 -0.00066 -0.00067 -0.00300 D58 -3.13814 -0.00001 -0.00001 -0.00037 -0.00038 -3.13851 D59 3.13214 -0.00001 -0.00000 -0.00015 -0.00015 3.13199 D60 -0.00367 -0.00000 -0.00000 0.00014 0.00014 -0.00353 D61 0.00304 0.00001 0.00001 0.00025 0.00026 0.00330 D62 -3.13754 0.00002 0.00000 0.00087 0.00088 -3.13666 D63 3.13884 0.00000 0.00001 -0.00004 -0.00003 3.13881 D64 -0.00174 0.00001 0.00001 0.00058 0.00059 -0.00115 D65 0.00415 -0.00001 -0.00001 -0.00033 -0.00034 0.00381 D66 3.13972 0.00002 0.00001 0.00087 0.00088 3.14060 D67 -3.13845 -0.00002 -0.00001 -0.00095 -0.00096 -3.13940 D68 -0.00288 0.00001 0.00001 0.00025 0.00026 -0.00261 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012682 0.001800 NO RMS Displacement 0.003715 0.001200 NO Predicted change in Energy=-8.581877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194352 -0.369264 0.007299 2 6 0 0.105956 0.134471 1.218567 3 6 0 1.359456 -0.133785 1.941975 4 6 0 2.558486 0.370026 1.596190 5 6 0 3.836245 0.192750 2.300268 6 6 0 4.945533 0.955618 1.893816 7 6 0 6.177937 0.839012 2.534616 8 6 0 6.331434 -0.050665 3.598366 9 6 0 5.241395 -0.823421 4.010487 10 6 0 4.011732 -0.706195 3.369496 11 1 0 3.182141 -1.328026 3.693703 12 1 0 5.353483 -1.526052 4.832252 13 1 0 7.290965 -0.147111 4.099083 14 1 0 7.018366 1.442233 2.201261 15 1 0 4.832352 1.651738 1.065703 16 1 0 2.607448 0.983820 0.696919 17 6 0 -1.443131 -0.192444 -0.747261 18 6 0 -2.457285 0.706252 -0.365026 19 6 0 -3.627033 0.823113 -1.109799 20 6 0 -3.814732 0.050029 -2.259704 21 6 0 -2.816392 -0.839397 -2.658270 22 6 0 -1.645418 -0.955620 -1.911031 23 1 0 -0.871436 -1.651619 -2.226778 24 1 0 -2.947597 -1.442889 -3.552645 25 1 0 -4.728125 0.145947 -2.840419 26 1 0 -4.395134 1.525381 -0.796122 27 1 0 -2.323955 1.328029 0.515655 28 1 0 0.560208 -0.982512 -0.485030 29 1 0 -0.660300 0.669522 1.783085 30 1 0 1.254093 -0.668940 2.887845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345773 0.000000 3 C 2.492537 1.471918 0.000000 4 C 3.263318 2.492586 1.345759 0.000000 5 C 4.671112 3.884395 2.523784 1.469633 0.000000 6 C 5.633177 4.954972 3.748209 2.475782 1.406303 7 C 6.960843 6.252784 4.951294 3.768423 2.440510 8 C 7.455411 6.667405 5.241289 4.291949 2.823168 9 C 6.766027 5.923268 4.452391 3.801466 2.435549 10 C 5.395279 4.537433 3.065948 2.532743 1.407887 11 H 5.090138 4.210476 2.795880 2.769817 2.163856 12 H 7.442903 6.584268 5.122925 4.677522 3.415733 13 H 8.533582 7.746032 6.311584 5.378500 3.909773 14 H 7.753599 7.103333 5.879994 4.626691 3.420073 15 H 5.520184 4.966315 4.002119 2.663582 2.155232 16 H 3.186926 2.692762 2.087269 1.089875 2.169438 17 C 1.469719 2.524089 3.884575 4.671303 6.107996 18 C 2.533027 3.066742 4.538218 5.396051 6.853903 19 C 3.801706 4.453171 5.924023 6.766706 8.229607 20 C 4.292116 5.241880 6.667842 7.455751 8.907927 21 C 3.768470 4.951605 6.252827 6.960778 8.361220 22 C 2.475761 3.748332 4.954830 5.633005 7.007312 23 H 2.663452 4.001976 4.965803 5.519646 6.786612 24 H 4.626686 5.880197 7.103190 7.753328 9.107821 25 H 5.378665 6.312198 7.746495 8.533956 9.988858 26 H 4.677791 5.123809 6.585234 7.443845 8.894894 27 H 2.770278 2.796987 4.211746 5.091518 6.513200 28 H 1.089873 2.087160 2.692487 3.186526 4.457751 29 H 2.109408 1.091837 2.179441 3.238087 4.551231 30 H 3.238109 2.179490 1.091862 2.109328 2.784828 6 7 8 9 10 6 C 0.000000 7 C 1.393930 0.000000 8 C 2.416364 1.395223 0.000000 9 C 2.780793 2.412258 1.398278 0.000000 10 C 2.410651 2.788751 2.421388 1.391648 0.000000 11 H 3.400614 3.874832 3.399822 2.143713 1.086280 12 H 3.867753 3.398879 2.157691 1.086992 2.147584 13 H 3.402978 2.158431 1.086609 2.160088 3.405619 14 H 2.151267 1.086887 2.156970 3.400605 3.875611 15 H 1.087734 2.151471 3.399971 3.868525 3.397165 16 H 2.626786 4.018270 4.832869 4.602557 3.459889 17 C 7.007736 8.361536 8.907774 8.229045 6.853259 18 C 7.743789 9.110027 9.670727 8.986360 7.601962 19 C 9.084501 10.460375 11.049949 10.371953 8.986300 20 C 9.737252 11.111320 11.716305 11.049509 9.670228 21 C 9.175567 10.520506 11.110819 10.459469 9.109059 22 C 7.846676 9.175476 9.736661 9.083504 7.742708 23 H 7.590396 8.863846 9.400888 8.772462 7.487151 24 H 9.885255 11.204337 11.797273 11.164420 9.843323 25 H 10.800381 12.178404 12.798846 12.135317 10.755198 26 H 9.736963 11.106518 11.698491 11.021935 9.644049 27 H 7.408339 8.752000 9.290837 8.606806 7.240401 28 H 5.352227 6.632879 7.130884 6.492186 5.181383 29 H 5.614221 6.881497 7.259356 6.482299 5.122224 30 H 4.153795 5.161678 5.163961 4.145210 2.799633 11 12 13 14 15 11 H 0.000000 12 H 2.459723 0.000000 13 H 4.294337 2.488543 0.000000 14 H 4.961687 4.301704 2.490392 0.000000 15 H 4.302160 4.955484 4.299073 2.472254 0.000000 16 H 3.828266 5.562476 5.898225 4.682882 2.352088 17 C 6.511900 8.894011 9.988670 9.108396 6.787454 18 C 7.239799 9.643805 10.755690 9.844564 7.488640 19 C 8.606154 11.021625 12.135752 11.165615 8.773861 20 C 9.289689 11.697694 12.798810 11.798070 9.401908 21 C 8.750354 11.105236 12.177837 11.204612 8.864367 22 C 7.406555 9.735599 10.799727 9.885434 7.590834 23 H 7.182499 9.412507 10.435748 9.561821 7.367890 24 H 9.491914 11.799209 12.847417 11.863885 9.562084 25 H 10.365310 12.779057 13.881682 12.848305 10.436854 26 H 9.258269 11.662991 12.779873 11.800813 9.414290 27 H 6.889972 9.258609 10.366469 9.493854 7.184711 28 H 4.945272 7.179443 8.186273 7.402928 5.253119 29 H 4.733393 7.091090 8.321859 7.728768 5.625710 30 H 2.191157 4.617397 6.179258 6.176997 4.637854 16 17 18 19 20 16 H 0.000000 17 C 4.458300 0.000000 18 C 5.182305 1.407929 0.000000 19 C 6.492982 2.435614 1.391638 0.000000 20 C 7.131478 2.823255 2.421384 1.398275 0.000000 21 C 6.633208 2.440563 2.788720 2.412227 1.395212 22 C 5.352541 1.406314 2.410618 2.780767 2.416367 23 H 5.253207 2.155226 3.397145 3.868496 3.399954 24 H 7.403123 3.420118 3.875581 3.400573 2.156948 25 H 8.186906 3.909860 3.405618 2.160094 1.086608 26 H 7.180432 3.415791 2.147574 1.086992 2.157684 27 H 4.946723 2.163942 1.086270 2.143608 3.399753 28 H 3.074843 2.169411 3.459999 4.602566 4.832776 29 H 3.457848 2.785401 2.800871 4.146549 5.165110 30 H 3.059958 4.551490 5.123148 6.483269 7.259971 21 22 23 24 25 21 C 0.000000 22 C 1.393934 0.000000 23 H 2.151451 1.087731 0.000000 24 H 1.086888 2.151278 2.472233 0.000000 25 H 2.158427 3.402983 4.299052 2.490371 0.000000 26 H 3.398852 3.867729 4.955457 4.301675 2.488549 27 H 3.874794 3.400628 4.302215 4.961651 4.294250 28 H 4.018069 2.626593 2.351807 4.682617 5.898114 29 H 5.162479 4.154279 4.638025 6.177703 6.180463 30 H 6.881663 5.614140 5.625202 7.728720 8.322499 26 27 28 29 30 26 H 0.000000 27 H 2.459571 0.000000 28 H 5.562529 3.828625 0.000000 29 H 4.618851 2.192660 3.059935 0.000000 30 H 7.092279 4.734722 3.457758 2.583965 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3751951 0.1466539 0.1454295 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0563350325 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000133 -0.000083 0.000228 Rot= 1.000000 0.000067 0.000013 0.000016 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) = -618.104947035 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002359301 0.004459953 -0.002466631 2 6 -0.003099824 -0.009013687 0.002013476 3 6 -0.000218325 0.009019876 0.003687948 4 6 0.000929287 -0.004437103 -0.003284258 5 6 0.000009774 0.000017158 0.000012078 6 6 0.000007178 0.000005134 0.000003904 7 6 0.000002901 -0.000027039 -0.000014760 8 6 -0.000002431 -0.000003031 0.000000365 9 6 -0.000002082 -0.000003217 -0.000014638 10 6 0.000030150 -0.000025968 0.000000621 11 1 0.000010466 0.000009467 0.000009386 12 1 -0.000003688 0.000006303 0.000006598 13 1 -0.000001319 0.000012426 0.000001490 14 1 0.000002198 0.000005090 0.000012417 15 1 -0.000007532 -0.000000294 0.000005870 16 1 -0.000004699 -0.000010423 0.000000217 17 6 -0.000009587 -0.000011706 0.000012932 18 6 0.000017007 0.000007627 -0.000003155 19 6 -0.000009879 -0.000030957 0.000007387 20 6 0.000004107 0.000017874 0.000001629 21 6 0.000008134 0.000006842 0.000001725 22 6 0.000009032 0.000012639 -0.000018201 23 1 0.000000041 0.000001100 0.000006452 24 1 -0.000007966 -0.000005683 0.000004529 25 1 0.000002950 -0.000005262 -0.000003844 26 1 0.000002170 0.000000932 0.000002311 27 1 0.000011914 0.000005326 0.000001881 28 1 -0.000006221 -0.000011784 0.000008102 29 1 -0.000024609 -0.000015752 0.000006523 30 1 -0.000008445 0.000014159 -0.000002354 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019876 RMS 0.001675991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005792218 RMS 0.000681072 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 7 out of 31 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= -6.38D-07 DEPred=-8.58D-07 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.63D-02 DXMaxT set to 9.26D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00205 0.00270 0.01173 0.01543 0.01680 Eigenvalues --- 0.01749 0.01759 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01773 Eigenvalues --- 0.01784 0.01809 0.01844 0.02045 0.02169 Eigenvalues --- 0.02293 0.02463 0.02535 0.02656 0.02759 Eigenvalues --- 0.03324 0.12312 0.14025 0.14494 0.15661 Eigenvalues --- 0.15941 0.15950 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16011 0.16027 0.16129 Eigenvalues --- 0.18576 0.20667 0.21774 0.21992 0.22000 Eigenvalues --- 0.22023 0.22278 0.22516 0.22868 0.23713 Eigenvalues --- 0.25471 0.26091 0.29802 0.30419 0.31648 Eigenvalues --- 0.34260 0.34795 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34828 0.34834 Eigenvalues --- 0.34853 0.34889 0.34961 0.35018 0.35239 Eigenvalues --- 0.38229 0.38341 0.38892 0.39397 0.41390 Eigenvalues --- 0.41789 0.41791 0.41805 0.42093 0.42910 Eigenvalues --- 0.48864 0.62548 0.649601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.27320934D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90639 0.08746 0.00614 Iteration 1 RMS(Cart)= 0.00051721 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54314 0.00000 0.00001 0.00002 0.00003 2.54317 R2 2.77737 -0.00003 -0.00003 -0.00004 -0.00007 2.77729 R3 2.05956 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R4 2.78152 0.00001 -0.00004 0.00004 -0.00000 2.78152 R5 2.06327 0.00001 0.00001 0.00001 0.00003 2.06330 R6 2.54312 0.00004 0.00002 0.00004 0.00006 2.54317 R7 2.06332 -0.00001 0.00000 -0.00002 -0.00001 2.06331 R8 2.77720 0.00005 0.00003 0.00008 0.00011 2.77732 R9 2.05957 -0.00001 -0.00000 -0.00001 -0.00001 2.05956 R10 2.65753 0.00000 -0.00002 0.00003 0.00001 2.65754 R11 2.66052 0.00002 0.00003 0.00000 0.00003 2.66055 R12 2.63415 0.00000 0.00002 -0.00002 -0.00000 2.63414 R13 2.05552 -0.00000 -0.00000 -0.00001 -0.00001 2.05551 R14 2.63659 -0.00001 -0.00001 -0.00001 -0.00003 2.63656 R15 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R16 2.64236 -0.00001 0.00002 -0.00004 -0.00003 2.64234 R17 2.05339 -0.00000 0.00000 -0.00001 -0.00000 2.05339 R18 2.62983 -0.00001 -0.00002 0.00000 -0.00001 2.62982 R19 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R20 2.05277 -0.00001 -0.00001 -0.00001 -0.00002 2.05275 R21 2.66060 -0.00002 0.00001 -0.00004 -0.00004 2.66056 R22 2.65755 -0.00001 -0.00001 0.00001 -0.00001 2.65754 R23 2.62981 -0.00000 -0.00001 0.00001 -0.00001 2.62981 R24 2.05275 0.00001 0.00000 0.00001 0.00001 2.05276 R25 2.64236 -0.00000 0.00002 -0.00004 -0.00002 2.64234 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.63657 -0.00000 -0.00001 0.00000 -0.00000 2.63657 R28 2.05339 -0.00000 0.00000 -0.00000 -0.00000 2.05339 R29 2.63415 -0.00001 0.00002 -0.00003 -0.00002 2.63414 R30 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R31 2.05551 -0.00000 -0.00000 -0.00001 -0.00001 2.05551 A1 2.22265 -0.00003 -0.00002 -0.00007 -0.00009 2.22256 A2 2.05184 0.00002 0.00000 0.00003 0.00003 2.05187 A3 2.00869 0.00002 0.00002 0.00004 0.00006 2.00876 A4 2.17023 0.00009 -0.00001 -0.00007 -0.00007 2.17015 A5 2.08539 0.00035 -0.00004 -0.00002 -0.00006 2.08533 A6 2.01847 -0.00009 0.00002 0.00005 0.00006 2.01853 A7 2.17032 0.00008 0.00000 -0.00010 -0.00010 2.17022 A8 2.01851 -0.00011 0.00000 -0.00001 -0.00001 2.01850 A9 2.08525 0.00038 -0.00003 0.00008 0.00005 2.08529 A10 2.22231 0.00005 0.00002 0.00016 0.00017 2.22248 A11 2.05203 -0.00003 -0.00002 -0.00010 -0.00012 2.05190 A12 2.00885 -0.00002 0.00001 -0.00006 -0.00005 2.00880 A13 2.07363 -0.00002 -0.00000 -0.00006 -0.00006 2.07357 A14 2.15225 0.00004 0.00001 0.00011 0.00012 2.15236 A15 2.05731 -0.00002 -0.00001 -0.00005 -0.00006 2.05725 A16 2.11665 0.00001 0.00001 0.00002 0.00002 2.11667 A17 2.07730 -0.00001 0.00002 -0.00007 -0.00006 2.07724 A18 2.08922 0.00000 -0.00002 0.00006 0.00003 2.08926 A19 2.09567 0.00000 -0.00001 0.00002 0.00002 2.09568 A20 2.09004 0.00001 -0.00001 0.00005 0.00004 2.09008 A21 2.09748 -0.00001 0.00002 -0.00007 -0.00006 2.09743 A22 2.08443 -0.00000 0.00000 -0.00002 -0.00002 2.08442 A23 2.10027 -0.00001 0.00002 -0.00006 -0.00004 2.10023 A24 2.09847 0.00001 -0.00002 0.00008 0.00005 2.09852 A25 2.10193 0.00000 -0.00000 0.00001 0.00001 2.10194 A26 2.09401 -0.00000 -0.00002 0.00004 0.00001 2.09402 A27 2.08722 -0.00000 0.00003 -0.00004 -0.00002 2.08721 A28 2.11032 0.00001 0.00000 0.00003 0.00003 2.11035 A29 2.09091 0.00001 -0.00001 0.00003 0.00003 2.09094 A30 2.08187 -0.00001 0.00001 -0.00006 -0.00005 2.08182 A31 2.15249 -0.00003 -0.00002 -0.00006 -0.00008 2.15241 A32 2.07349 0.00002 0.00001 0.00004 0.00005 2.07354 A33 2.05720 0.00001 0.00001 0.00002 0.00003 2.05723 A34 2.11037 -0.00001 -0.00001 -0.00001 -0.00002 2.11036 A35 2.09100 -0.00001 -0.00001 -0.00001 -0.00003 2.09098 A36 2.08173 0.00001 0.00002 0.00002 0.00004 2.08177 A37 2.10194 -0.00000 -0.00000 0.00000 0.00000 2.10194 A38 2.08722 -0.00000 0.00002 -0.00004 -0.00002 2.08720 A39 2.09400 0.00000 -0.00002 0.00004 0.00002 2.09402 A40 2.08441 0.00000 0.00001 -0.00000 0.00000 2.08441 A41 2.09848 0.00001 -0.00002 0.00007 0.00004 2.09852 A42 2.10028 -0.00001 0.00002 -0.00006 -0.00004 2.10024 A43 2.09568 -0.00000 -0.00001 0.00002 0.00001 2.09569 A44 2.09746 -0.00000 0.00002 -0.00005 -0.00003 2.09743 A45 2.09004 0.00000 -0.00001 0.00004 0.00002 2.09007 A46 2.11671 -0.00001 -0.00000 -0.00003 -0.00003 2.11668 A47 2.07728 -0.00000 0.00002 -0.00005 -0.00003 2.07725 A48 2.08919 0.00001 -0.00002 0.00007 0.00005 2.08924 D1 3.09263 0.00146 -0.00008 -0.00005 -0.00013 3.09250 D2 0.10214 -0.00145 0.00014 0.00030 0.00045 0.10259 D3 -0.04608 0.00146 -0.00006 0.00001 -0.00006 -0.04614 D4 -3.03657 -0.00144 0.00016 0.00036 0.00052 -3.03605 D5 0.15869 0.00000 -0.00006 -0.00062 -0.00068 0.15801 D6 -2.98207 -0.00000 -0.00004 -0.00066 -0.00071 -2.98278 D7 -2.98572 -0.00001 -0.00008 -0.00068 -0.00075 -2.98648 D8 0.15670 -0.00001 -0.00006 -0.00072 -0.00078 0.15592 D9 1.25664 -0.00579 0.00000 0.00000 -0.00000 1.25664 D10 -2.03089 -0.00295 -0.00022 -0.00028 -0.00049 -2.03138 D11 -2.03084 -0.00295 -0.00022 -0.00035 -0.00057 -2.03140 D12 0.96483 -0.00011 -0.00044 -0.00062 -0.00106 0.96377 D13 3.09274 0.00145 -0.00004 -0.00008 -0.00012 3.09262 D14 -0.04560 0.00145 -0.00009 -0.00022 -0.00032 -0.04592 D15 0.10229 -0.00145 0.00018 0.00021 0.00040 0.10268 D16 -3.03605 -0.00146 0.00013 0.00006 0.00019 -3.03586 D17 -2.98222 -0.00000 0.00060 -0.00050 0.00009 -2.98213 D18 0.15847 0.00000 0.00067 -0.00044 0.00023 0.15870 D19 0.15619 0.00000 0.00065 -0.00036 0.00029 0.15648 D20 -2.98631 0.00001 0.00072 -0.00029 0.00043 -2.98588 D21 3.12961 0.00000 -0.00003 0.00017 0.00014 3.12975 D22 -0.00709 0.00000 0.00007 0.00011 0.00018 -0.00690 D23 -0.01113 -0.00000 -0.00010 0.00011 0.00001 -0.01112 D24 3.13536 0.00000 0.00000 0.00005 0.00005 3.13541 D25 -3.12927 0.00000 0.00007 -0.00002 0.00005 -3.12922 D26 0.02613 -0.00001 -0.00005 -0.00026 -0.00031 0.02582 D27 0.01143 0.00001 0.00014 0.00005 0.00018 0.01161 D28 -3.11636 -0.00001 0.00002 -0.00020 -0.00017 -3.11653 D29 0.00402 -0.00000 0.00001 -0.00024 -0.00023 0.00378 D30 -3.13943 0.00001 0.00013 0.00014 0.00027 -3.13917 D31 3.14068 -0.00001 -0.00010 -0.00018 -0.00028 3.14040 D32 -0.00277 0.00000 0.00002 0.00020 0.00022 -0.00255 D33 0.00309 0.00001 0.00006 0.00021 0.00027 0.00336 D34 3.13848 0.00001 0.00009 0.00038 0.00047 3.13895 D35 -3.13664 -0.00001 -0.00007 -0.00017 -0.00024 -3.13687 D36 -0.00125 -0.00000 -0.00003 -0.00000 -0.00003 -0.00128 D37 -0.00276 -0.00000 -0.00002 -0.00006 -0.00008 -0.00284 D38 3.13172 0.00001 0.00004 0.00015 0.00019 3.13190 D39 -3.13816 -0.00001 -0.00006 -0.00023 -0.00028 -3.13844 D40 -0.00368 0.00000 -0.00000 -0.00002 -0.00002 -0.00369 D41 -0.00467 -0.00000 -0.00008 -0.00007 -0.00015 -0.00482 D42 3.12319 0.00001 0.00004 0.00017 0.00021 3.12339 D43 -3.13918 -0.00001 -0.00013 -0.00028 -0.00041 -3.13959 D44 -0.01132 -0.00000 -0.00002 -0.00004 -0.00006 -0.01138 D45 -3.12958 0.00001 0.00012 0.00021 0.00032 -3.12925 D46 0.02552 0.00000 0.00002 0.00017 0.00019 0.02571 D47 0.01119 0.00001 0.00010 0.00025 0.00035 0.01154 D48 -3.11689 0.00001 0.00000 0.00021 0.00021 -3.11668 D49 3.12989 -0.00000 -0.00008 -0.00005 -0.00012 3.12977 D50 -0.00693 0.00000 0.00002 0.00003 0.00004 -0.00688 D51 -0.01091 -0.00001 -0.00006 -0.00008 -0.00015 -0.01106 D52 3.13545 0.00000 0.00003 -0.00001 0.00002 3.13547 D53 -0.00442 -0.00001 -0.00010 -0.00029 -0.00039 -0.00481 D54 -3.13943 -0.00000 -0.00006 -0.00009 -0.00015 -3.13958 D55 3.12374 -0.00001 -0.00000 -0.00025 -0.00025 3.12349 D56 -0.01127 0.00000 0.00004 -0.00005 -0.00001 -0.01129 D57 -0.00300 0.00001 0.00006 0.00016 0.00021 -0.00278 D58 -3.13851 0.00000 0.00003 0.00003 0.00006 -3.13845 D59 3.13199 -0.00000 0.00001 -0.00004 -0.00002 3.13196 D60 -0.00353 -0.00000 -0.00002 -0.00016 -0.00018 -0.00371 D61 0.00330 -0.00000 -0.00002 0.00000 -0.00001 0.00329 D62 -3.13666 -0.00001 -0.00008 -0.00021 -0.00029 -3.13695 D63 3.13881 0.00000 0.00001 0.00013 0.00014 3.13895 D64 -0.00115 -0.00000 -0.00005 -0.00009 -0.00013 -0.00129 D65 0.00381 0.00000 0.00002 -0.00004 -0.00002 0.00379 D66 3.14060 -0.00000 -0.00007 -0.00011 -0.00018 3.14041 D67 -3.13940 0.00001 0.00008 0.00018 0.00026 -3.13915 D68 -0.00261 0.00000 -0.00001 0.00010 0.00009 -0.00253 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-9.111415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3458 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4697 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4719 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3458 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0919 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4696 -DE/DX = 0.0001 ! ! R9 R(4,16) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4063 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4079 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3939 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4079 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4063 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3916 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3939 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.3485 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5616 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.0896 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3448 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.484 -DE/DX = 0.0004 ! ! A6 A(3,2,29) 115.6495 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.3501 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.6521 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.4758 -DE/DX = 0.0004 ! ! A10 A(3,4,5) 127.3289 -DE/DX = 0.0001 ! ! A11 A(3,4,16) 117.5725 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.0984 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8104 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3146 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8751 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2752 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0205 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7037 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0729 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7502 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1768 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4293 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3365 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2332 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4318 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9778 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5892 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9123 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8004 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2826 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3289 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8022 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8689 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9154 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8057 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2744 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4324 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.589 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9775 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4279 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2341 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3371 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0736 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1756 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7507 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2784 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0193 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7017 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 177.1945 -DE/DX = 0.0015 ! ! D2 D(17,1,2,29) 5.8523 -DE/DX = -0.0015 ! ! D3 D(28,1,2,3) -2.6404 -DE/DX = 0.0015 ! ! D4 D(28,1,2,29) -173.9826 -DE/DX = -0.0014 ! ! D5 D(2,1,17,18) 9.0924 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -170.8601 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -171.0693 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 8.9782 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 71.9999 -DE/DX = -0.0058 ! ! D10 D(1,2,3,30) -116.3612 -DE/DX = -0.0029 ! ! D11 D(29,2,3,4) -116.3583 -DE/DX = -0.003 ! ! D12 D(29,2,3,30) 55.2806 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 177.2008 -DE/DX = 0.0015 ! ! D14 D(2,3,4,16) -2.6127 -DE/DX = 0.0015 ! ! D15 D(30,3,4,5) 5.8607 -DE/DX = -0.0015 ! ! D16 D(30,3,4,16) -173.9528 -DE/DX = -0.0015 ! ! D17 D(3,4,5,6) -170.8685 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 9.0795 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 8.9488 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -171.1031 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.3132 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.4061 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.6377 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.643 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.2938 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.4974 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.6547 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.554 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.2303 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8762 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9477 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1588 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.177 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8214 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.716 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0717 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1584 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.4341 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.8031 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.2106 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.2674 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 178.9454 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8615 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.6487 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.3116 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.4622 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.6413 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.5849 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.3298 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.3969 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.6253 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.6481 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.2533 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.8761 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 178.9769 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.6459 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1717 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.8236 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.4496 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.2022 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.1893 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7175 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8407 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.066 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.2182 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.943 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8746 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04995810 RMS(Int)= 0.01232428 Iteration 2 RMS(Cart)= 0.00317132 RMS(Int)= 0.01229728 Iteration 3 RMS(Cart)= 0.00002152 RMS(Int)= 0.01229728 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.01229728 Iteration 1 RMS(Cart)= 0.02698547 RMS(Int)= 0.00621571 Iteration 2 RMS(Cart)= 0.01378148 RMS(Int)= 0.00694472 Iteration 3 RMS(Cart)= 0.00698675 RMS(Int)= 0.00777314 Iteration 4 RMS(Cart)= 0.00352860 RMS(Int)= 0.00827266 Iteration 5 RMS(Cart)= 0.00177863 RMS(Int)= 0.00854094 Iteration 6 RMS(Cart)= 0.00089566 RMS(Int)= 0.00867975 Iteration 7 RMS(Cart)= 0.00045080 RMS(Int)= 0.00875051 Iteration 8 RMS(Cart)= 0.00022684 RMS(Int)= 0.00878634 Iteration 9 RMS(Cart)= 0.00011413 RMS(Int)= 0.00880442 Iteration 10 RMS(Cart)= 0.00005742 RMS(Int)= 0.00881352 Iteration 11 RMS(Cart)= 0.00002888 RMS(Int)= 0.00881811 Iteration 12 RMS(Cart)= 0.00001453 RMS(Int)= 0.00882042 Iteration 13 RMS(Cart)= 0.00000731 RMS(Int)= 0.00882158 Iteration 14 RMS(Cart)= 0.00000368 RMS(Int)= 0.00882216 Iteration 15 RMS(Cart)= 0.00000185 RMS(Int)= 0.00882246 Iteration 16 RMS(Cart)= 0.00000093 RMS(Int)= 0.00882261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189143 -0.393826 -0.060583 2 6 0 0.176963 0.165250 1.107887 3 6 0 1.419372 -0.164417 1.825243 4 6 0 2.614528 0.394144 1.557769 5 6 0 3.870529 0.209467 2.298385 6 6 0 4.970122 1.027990 1.982793 7 6 0 6.181324 0.906516 2.662087 8 6 0 6.322946 -0.043637 3.674170 9 6 0 5.242722 -0.871865 3.995530 10 6 0 4.034316 -0.749844 3.316043 11 1 0 3.212820 -1.414383 3.569243 12 1 0 5.346033 -1.621266 4.776307 13 1 0 7.265961 -0.143635 4.204771 14 1 0 7.014494 1.553608 2.399381 15 1 0 4.865971 1.771537 1.195531 16 1 0 2.677791 1.064361 0.700411 17 6 0 -1.458517 -0.209387 -0.778074 18 6 0 -2.422020 0.749656 -0.411132 19 6 0 -3.614616 0.871447 -1.118026 20 6 0 -3.876098 0.043240 -2.214300 21 6 0 -2.928552 -0.906705 -2.597604 22 6 0 -1.734717 -1.027939 -1.888197 23 1 0 -1.000670 -1.771322 -2.191584 24 1 0 -3.117398 -1.553833 -3.450528 25 1 0 -4.807084 0.143046 -2.765769 26 1 0 -4.342654 1.620653 -0.817133 27 1 0 -2.230890 1.414146 0.427027 28 1 0 0.521650 -1.064304 -0.543794 29 1 0 -0.572885 0.716938 1.678464 30 1 0 1.300044 -0.715635 2.760184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346077 0.000000 3 C 2.489235 1.472026 0.000000 4 C 3.331746 2.489279 1.346079 0.000000 5 C 4.733881 3.880937 2.524247 1.469747 0.000000 6 C 5.728435 4.948147 3.748931 2.476133 1.406657 7 C 7.048877 6.246388 4.952109 3.768830 2.440887 8 C 7.515206 6.663524 5.241961 4.292222 2.823330 9 C 6.796009 5.922500 4.452935 3.801692 2.435671 10 C 5.419037 4.537899 3.066454 2.532990 1.408096 11 H 5.078438 4.215441 2.796499 2.770334 2.164382 12 H 7.452537 6.585456 5.123461 4.677819 3.415962 13 H 8.592696 7.742093 6.312304 5.378816 3.909981 14 H 7.857247 7.095585 5.881041 4.627351 3.420736 15 H 5.640993 4.957281 4.002936 2.664099 2.155749 16 H 3.305259 2.688602 2.087764 1.090071 2.169559 17 C 1.469734 2.524282 3.880919 4.733931 6.167558 18 C 2.533017 3.066539 4.537973 5.419388 6.872369 19 C 3.801705 4.453030 5.922574 6.796317 8.254543 20 C 4.292220 5.242052 6.663560 7.515308 8.966726 21 C 3.768803 4.952169 6.246360 7.048763 8.452458 22 C 2.476099 3.748965 4.948089 5.728257 7.104746 23 H 2.664064 4.002954 4.957182 5.640616 6.914617 24 H 4.627312 5.881090 7.095529 7.857011 9.219021 25 H 5.378813 6.312403 7.742137 8.592808 10.047439 26 H 4.677835 5.123557 6.585558 7.452976 8.896868 27 H 2.770426 2.796617 4.215600 5.079080 6.494655 28 H 1.090073 2.087741 2.688501 3.305113 4.573343 29 H 2.098891 1.091874 2.183442 3.205989 4.515059 30 H 3.205928 2.183428 1.091877 2.098876 2.770643 6 7 8 9 10 6 C 0.000000 7 C 1.393989 0.000000 8 C 2.416458 1.395406 0.000000 9 C 2.781164 2.412816 1.398613 0.000000 10 C 2.411221 2.789414 2.421737 1.391703 0.000000 11 H 3.401488 3.875760 3.400417 2.143956 1.086544 12 H 3.868279 3.399605 2.158234 1.087146 2.147638 13 H 3.403053 2.158502 1.086653 2.160462 3.406003 14 H 2.151575 1.087160 2.157433 3.401439 3.876548 15 H 1.087884 2.151558 3.400189 3.869045 3.397880 16 H 2.626901 4.018436 4.833017 4.602787 3.460207 17 C 7.104991 8.452639 8.966666 8.254258 6.872052 18 C 7.775095 9.137111 9.684700 8.988674 7.604249 19 C 9.128928 10.500044 11.070576 10.374971 8.988644 20 C 9.840779 11.210536 11.777186 11.070333 9.684437 21 C 9.333389 10.674360 11.210274 10.499541 9.136595 22 C 8.010386 9.333322 9.840462 9.128376 7.774522 23 H 7.804610 9.072484 9.540823 8.835686 7.531830 24 H 10.079424 11.396649 11.923175 11.216081 9.878254 25 H 10.905307 12.279642 12.860218 12.154991 10.768289 26 H 9.742620 11.107163 11.691735 11.011530 9.637221 27 H 7.377270 8.718860 9.264835 8.591562 7.230635 28 H 5.527227 6.796595 7.244861 6.552177 5.228389 29 H 5.560063 6.828088 7.218989 6.458667 5.104843 30 H 4.136912 5.144695 5.149416 4.134633 2.790410 11 12 13 14 15 11 H 0.000000 12 H 2.459757 0.000000 13 H 4.294956 2.489210 0.000000 14 H 4.962890 4.302716 2.490643 0.000000 15 H 4.303197 4.956161 4.299228 2.472428 0.000000 16 H 3.828919 5.562826 5.898398 4.683253 2.352313 17 C 6.494041 8.896429 10.047367 9.219343 6.915080 18 C 7.230344 9.637087 10.768542 9.878923 7.532623 19 C 8.591239 11.011359 12.155226 11.216750 8.836462 20 C 9.264275 11.691316 12.860205 11.923601 9.541369 21 C 8.718038 11.106481 12.279360 11.396805 9.072786 22 C 7.376389 9.741903 10.904974 10.079504 7.804840 23 H 7.146190 9.426276 10.578276 9.817076 7.644729 24 H 9.453481 11.803179 12.977150 12.105077 9.817237 25 H 10.338125 12.770337 13.943781 12.977603 10.578841 26 H 9.248618 11.647630 12.770755 11.804036 9.427213 27 H 6.892611 9.248769 10.338676 9.454457 7.147291 28 H 4.927679 7.203357 8.299532 7.594259 5.471780 29 H 4.738052 7.077954 8.280720 7.667338 5.561165 30 H 2.191240 4.610308 6.164915 6.159106 4.620606 16 17 18 19 20 16 H 0.000000 17 C 4.573554 0.000000 18 C 5.229018 1.408101 0.000000 19 C 6.552733 2.435679 1.391696 0.000000 20 C 7.245115 2.823342 2.421731 1.398612 0.000000 21 C 6.796550 2.440890 2.789403 2.412812 1.395407 22 C 5.527100 1.406658 2.411214 2.781160 2.416460 23 H 5.471363 2.155754 3.397879 3.869040 3.400182 24 H 7.594041 3.420736 3.876538 3.401437 2.157436 25 H 8.299794 3.909992 3.405998 2.160464 1.086653 26 H 7.204099 3.415966 2.147629 1.087146 2.158236 27 H 4.928716 2.164415 1.086549 2.143924 3.400397 28 H 3.275394 2.169523 3.460237 4.602778 4.832952 29 H 3.412357 2.770741 2.790480 4.134774 5.149630 30 H 3.051104 4.515000 5.104712 6.458578 7.218991 21 22 23 24 25 21 C 0.000000 22 C 1.393987 0.000000 23 H 2.151545 1.087882 0.000000 24 H 1.087160 2.151569 2.472404 0.000000 25 H 2.158504 3.403054 4.299218 2.490649 0.000000 26 H 3.399603 3.868275 4.956155 4.302718 2.489217 27 H 3.875755 3.401504 4.303229 4.962886 4.294929 28 H 4.018316 2.626772 2.352136 4.683099 5.898328 29 H 5.144914 4.137091 4.620791 6.159343 6.165144 30 H 6.828136 5.560104 5.561275 7.667420 8.280731 26 27 28 29 30 26 H 0.000000 27 H 2.459700 0.000000 28 H 5.562837 3.829058 0.000000 29 H 4.610408 2.191158 3.051108 0.000000 30 H 7.077817 4.737836 3.412292 2.594273 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4462054 0.1443816 0.1442352 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7373778844 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133842/Gau-94586.chk" B after Tr= 0.003379 -0.002569 -0.005841 Rot= 1.000000 0.000222 0.000000 -0.000418 Ang= 0.05 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) = -618.101967974 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003376961 0.004693792 -0.002993743 2 6 -0.008385058 -0.016211197 0.001831834 3 6 0.002606587 0.016216367 0.008175720 4 6 0.000905237 -0.004696175 -0.004413668 5 6 0.000496275 -0.000179241 -0.000095750 6 6 -0.000229352 -0.000152657 -0.000000539 7 6 0.000017529 -0.000011161 0.000148968 8 6 -0.000173762 -0.000056418 -0.000029466 9 6 0.000180619 0.000139533 -0.000011399 10 6 -0.000071857 0.000101829 -0.000081402 11 1 0.000149994 0.000062742 -0.000105973 12 1 0.000022724 0.000084612 -0.000074859 13 1 -0.000030359 -0.000020419 -0.000018744 14 1 -0.000137759 -0.000120660 0.000059762 15 1 -0.000009479 -0.000113501 0.000047515 16 1 0.000334487 -0.000500420 -0.000295210 17 6 -0.000170422 0.000184674 -0.000477515 18 6 0.000110549 -0.000101894 0.000024968 19 6 -0.000081925 -0.000135096 -0.000165755 20 6 0.000112027 0.000048811 0.000134729 21 6 -0.000141152 0.000015107 0.000060381 22 6 0.000113924 0.000149792 0.000196283 23 1 -0.000034419 0.000112580 0.000033921 24 1 0.000016790 0.000121902 0.000148475 25 1 0.000031059 0.000020304 0.000017031 26 1 0.000053410 -0.000084414 -0.000056975 27 1 0.000019383 -0.000064361 -0.000183182 28 1 0.000087418 0.000498101 -0.000434988 29 1 0.001697210 0.002835006 0.000019865 30 1 -0.000866640 -0.002837541 -0.001460283 ------------------------------------------------------------------- Cartesian Forces: Max 0.016216367 RMS 0.002947272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008258896 RMS 0.001068505 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 8 out of 31 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 0.00270 0.01181 0.01542 0.01680 Eigenvalues --- 0.01749 0.01759 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01774 Eigenvalues --- 0.01785 0.01809 0.01888 0.02047 0.02175 Eigenvalues --- 0.02293 0.02463 0.02534 0.02660 0.02759 Eigenvalues --- 0.03324 0.12214 0.13971 0.14493 0.15651 Eigenvalues --- 0.15810 0.15945 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16026 0.16109 Eigenvalues --- 0.18590 0.20661 0.21777 0.21993 0.22000 Eigenvalues --- 0.22069 0.22278 0.22519 0.22868 0.23713 Eigenvalues --- 0.25471 0.26090 0.29800 0.30419 0.31633 Eigenvalues --- 0.34256 0.34795 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34828 0.34834 Eigenvalues --- 0.34853 0.34889 0.34962 0.35018 0.35238 Eigenvalues --- 0.38231 0.38343 0.38893 0.39395 0.41390 Eigenvalues --- 0.41789 0.41791 0.41805 0.42093 0.42909 Eigenvalues --- 0.48863 0.62547 0.649601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.18667952D-03 EMin= 2.04575578D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03220284 RMS(Int)= 0.00093151 Iteration 2 RMS(Cart)= 0.00281459 RMS(Int)= 0.00030128 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00030128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030128 Iteration 1 RMS(Cart)= 0.00014162 RMS(Int)= 0.00003213 Iteration 2 RMS(Cart)= 0.00007192 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00003652 RMS(Int)= 0.00004024 Iteration 4 RMS(Cart)= 0.00001855 RMS(Int)= 0.00004286 Iteration 5 RMS(Cart)= 0.00000942 RMS(Int)= 0.00004428 Iteration 6 RMS(Cart)= 0.00000478 RMS(Int)= 0.00004502 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00004540 Iteration 8 RMS(Cart)= 0.00000123 RMS(Int)= 0.00004560 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00004570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54372 -0.00001 0.00000 -0.00421 -0.00421 2.53951 R2 2.77740 0.00014 0.00000 0.00269 0.00269 2.78008 R3 2.05994 -0.00006 0.00000 -0.00029 -0.00029 2.05965 R4 2.78173 0.00182 0.00000 0.01407 0.01407 2.79579 R5 2.06334 0.00028 0.00000 0.00099 0.00099 2.06434 R6 2.54372 -0.00001 0.00000 -0.00411 -0.00411 2.53961 R7 2.06335 0.00028 0.00000 0.00077 0.00077 2.06412 R8 2.77742 0.00014 0.00000 0.00337 0.00337 2.78079 R9 2.05994 -0.00006 0.00000 -0.00034 -0.00034 2.05959 R10 2.65820 -0.00041 0.00000 -0.00085 -0.00085 2.65735 R11 2.66091 -0.00023 0.00000 -0.00158 -0.00158 2.65934 R12 2.63426 -0.00003 0.00000 -0.00042 -0.00042 2.63383 R13 2.05580 -0.00011 0.00000 -0.00042 -0.00042 2.05539 R14 2.63694 -0.00021 0.00000 -0.00061 -0.00061 2.63633 R15 2.05443 -0.00019 0.00000 -0.00046 -0.00046 2.05397 R16 2.64299 -0.00036 0.00000 -0.00170 -0.00170 2.64130 R17 2.05348 -0.00003 0.00000 -0.00019 -0.00019 2.05329 R18 2.62994 -0.00004 0.00000 0.00035 0.00035 2.63029 R19 2.05441 -0.00011 0.00000 -0.00031 -0.00031 2.05410 R20 2.05327 -0.00018 0.00000 -0.00059 -0.00059 2.05268 R21 2.66093 -0.00023 0.00000 -0.00182 -0.00182 2.65911 R22 2.65820 -0.00040 0.00000 -0.00120 -0.00120 2.65700 R23 2.62992 -0.00003 0.00000 0.00032 0.00032 2.63025 R24 2.05328 -0.00018 0.00000 -0.00054 -0.00054 2.05274 R25 2.64299 -0.00036 0.00000 -0.00177 -0.00177 2.64122 R26 2.05441 -0.00011 0.00000 -0.00031 -0.00031 2.05410 R27 2.63694 -0.00021 0.00000 -0.00051 -0.00051 2.63642 R28 2.05348 -0.00003 0.00000 -0.00018 -0.00018 2.05330 R29 2.63425 -0.00003 0.00000 -0.00051 -0.00051 2.63374 R30 2.05443 -0.00019 0.00000 -0.00049 -0.00049 2.05395 R31 2.05580 -0.00011 0.00000 -0.00038 -0.00038 2.05542 A1 2.22251 -0.00009 0.00000 -0.00003 -0.00003 2.22247 A2 2.05207 0.00025 0.00000 0.00138 0.00137 2.05345 A3 2.00860 -0.00015 0.00000 -0.00134 -0.00134 2.00726 A4 2.16466 0.00151 0.00000 0.00671 0.00534 2.16999 A5 2.06768 0.00163 0.00000 0.01873 0.01742 2.08510 A6 2.02431 -0.00199 0.00000 -0.00450 -0.00595 2.01836 A7 2.16472 0.00150 0.00000 0.00606 0.00467 2.16939 A8 2.02428 -0.00198 0.00000 -0.00495 -0.00642 2.01786 A9 2.06765 0.00163 0.00000 0.01997 0.01864 2.08629 A10 2.22243 -0.00008 0.00000 0.00229 0.00229 2.22472 A11 2.05211 0.00024 0.00000 0.00019 0.00018 2.05229 A12 2.00864 -0.00016 0.00000 -0.00246 -0.00247 2.00618 A13 2.07356 0.00000 0.00000 -0.00138 -0.00138 2.07218 A14 2.15219 0.00002 0.00000 0.00185 0.00185 2.15404 A15 2.05743 -0.00003 0.00000 -0.00047 -0.00047 2.05696 A16 2.11667 -0.00001 0.00000 0.00005 0.00004 2.11672 A17 2.07742 -0.00003 0.00000 -0.00127 -0.00127 2.07616 A18 2.08908 0.00004 0.00000 0.00124 0.00123 2.09031 A19 2.09550 0.00005 0.00000 0.00045 0.00044 2.09595 A20 2.09008 -0.00001 0.00000 0.00100 0.00100 2.09109 A21 2.09760 -0.00004 0.00000 -0.00145 -0.00145 2.09615 A22 2.08459 -0.00005 0.00000 -0.00055 -0.00055 2.08404 A23 2.10005 0.00004 0.00000 -0.00092 -0.00092 2.09913 A24 2.09852 0.00001 0.00000 0.00149 0.00148 2.10001 A25 2.10195 -0.00001 0.00000 0.00011 0.00011 2.10206 A26 2.09420 -0.00003 0.00000 0.00073 0.00073 2.09492 A27 2.08702 0.00004 0.00000 -0.00083 -0.00083 2.08619 A28 2.11016 0.00004 0.00000 0.00044 0.00044 2.11061 A29 2.09111 -0.00004 0.00000 0.00063 0.00063 2.09173 A30 2.08184 -0.00001 0.00000 -0.00106 -0.00106 2.08078 A31 2.15224 0.00002 0.00000 0.00015 0.00015 2.15239 A32 2.07353 0.00001 0.00000 -0.00033 -0.00033 2.07320 A33 2.05741 -0.00002 0.00000 0.00018 0.00018 2.05759 A34 2.11018 0.00004 0.00000 0.00014 0.00014 2.11032 A35 2.09115 -0.00004 0.00000 0.00017 0.00017 2.09131 A36 2.08179 -0.00000 0.00000 -0.00033 -0.00033 2.08146 A37 2.10195 -0.00001 0.00000 -0.00004 -0.00004 2.10190 A38 2.08702 0.00004 0.00000 -0.00065 -0.00065 2.08637 A39 2.09420 -0.00003 0.00000 0.00068 0.00068 2.09488 A40 2.08459 -0.00005 0.00000 -0.00034 -0.00034 2.08425 A41 2.09853 0.00001 0.00000 0.00128 0.00128 2.09981 A42 2.10005 0.00004 0.00000 -0.00094 -0.00094 2.09912 A43 2.09551 0.00005 0.00000 0.00041 0.00041 2.09592 A44 2.09760 -0.00005 0.00000 -0.00115 -0.00115 2.09645 A45 2.09008 -0.00001 0.00000 0.00074 0.00074 2.09082 A46 2.11668 -0.00001 0.00000 -0.00036 -0.00036 2.11632 A47 2.07743 -0.00003 0.00000 -0.00104 -0.00104 2.07639 A48 2.08906 0.00004 0.00000 0.00140 0.00140 2.09046 D1 3.04044 0.00267 0.00000 0.03918 0.03966 3.08010 D2 0.15460 -0.00250 0.00000 -0.05942 -0.05989 0.09471 D3 -0.09820 0.00225 0.00000 0.03338 0.03386 -0.06434 D4 -2.98403 -0.00293 0.00000 -0.06522 -0.06570 -3.04973 D5 0.15801 -0.00018 0.00000 -0.01393 -0.01393 0.14408 D6 -2.98278 -0.00015 0.00000 -0.01501 -0.01501 -2.99779 D7 -2.98648 0.00023 0.00000 -0.00825 -0.00825 -2.99473 D8 0.15592 0.00026 0.00000 -0.00933 -0.00933 0.14659 D9 1.46607 -0.00826 0.00000 0.00000 0.00000 1.46608 D10 -1.92548 -0.00273 0.00000 0.10024 0.09994 -1.82554 D11 -1.92551 -0.00273 0.00000 0.09943 0.09918 -1.82633 D12 0.96612 0.00279 0.00000 0.19967 0.19911 1.16523 D13 3.04056 0.00267 0.00000 0.03775 0.03825 3.07881 D14 -0.09798 0.00225 0.00000 0.03127 0.03176 -0.06621 D15 0.15470 -0.00251 0.00000 -0.06145 -0.06195 0.09276 D16 -2.98384 -0.00293 0.00000 -0.06793 -0.06843 -3.05227 D17 -2.98213 -0.00015 0.00000 -0.02197 -0.02197 -3.00410 D18 0.15870 -0.00018 0.00000 -0.02213 -0.02213 0.13657 D19 0.15648 0.00026 0.00000 -0.01562 -0.01562 0.14085 D20 -2.98588 0.00023 0.00000 -0.01578 -0.01578 -3.00167 D21 3.12974 -0.00006 0.00000 0.00317 0.00317 3.13291 D22 -0.00691 -0.00004 0.00000 -0.00024 -0.00024 -0.00715 D23 -0.01112 -0.00004 0.00000 0.00332 0.00332 -0.00781 D24 3.13541 -0.00002 0.00000 -0.00009 -0.00009 3.13532 D25 -3.12922 0.00005 0.00000 -0.00220 -0.00220 -3.13142 D26 0.02582 0.00007 0.00000 -0.00321 -0.00321 0.02261 D27 0.01161 0.00002 0.00000 -0.00236 -0.00236 0.00925 D28 -3.11653 0.00004 0.00000 -0.00337 -0.00337 -3.11990 D29 0.00378 0.00003 0.00000 -0.00295 -0.00295 0.00083 D30 -3.13917 0.00001 0.00000 -0.00055 -0.00055 -3.13972 D31 3.14040 0.00001 0.00000 0.00048 0.00048 3.14088 D32 -0.00255 -0.00000 0.00000 0.00287 0.00288 0.00033 D33 0.00336 -0.00001 0.00000 0.00153 0.00153 0.00488 D34 3.13895 -0.00002 0.00000 0.00334 0.00334 -3.14090 D35 -3.13687 0.00001 0.00000 -0.00088 -0.00088 -3.13775 D36 -0.00128 -0.00000 0.00000 0.00093 0.00094 -0.00035 D37 -0.00284 -0.00001 0.00000 -0.00059 -0.00059 -0.00343 D38 3.13190 -0.00001 0.00000 0.00163 0.00163 3.13353 D39 -3.13844 0.00001 0.00000 -0.00240 -0.00240 -3.14084 D40 -0.00369 0.00000 0.00000 -0.00018 -0.00018 -0.00387 D41 -0.00482 0.00000 0.00000 0.00104 0.00104 -0.00377 D42 3.12339 -0.00002 0.00000 0.00206 0.00206 3.12545 D43 -3.13959 0.00001 0.00000 -0.00117 -0.00117 -3.14076 D44 -0.01138 -0.00001 0.00000 -0.00015 -0.00015 -0.01153 D45 -3.12925 0.00005 0.00000 -0.00001 -0.00001 -3.12927 D46 0.02571 0.00007 0.00000 0.00113 0.00113 0.02684 D47 0.01154 0.00002 0.00000 0.00106 0.00106 0.01260 D48 -3.11668 0.00004 0.00000 0.00220 0.00220 -3.11448 D49 3.12977 -0.00006 0.00000 0.00102 0.00101 3.13078 D50 -0.00689 -0.00005 0.00000 -0.00021 -0.00021 -0.00709 D51 -0.01106 -0.00004 0.00000 -0.00000 -0.00000 -0.01107 D52 3.13547 -0.00002 0.00000 -0.00123 -0.00123 3.13424 D53 -0.00481 0.00000 0.00000 -0.00155 -0.00155 -0.00636 D54 -3.13958 0.00001 0.00000 -0.00017 -0.00017 -3.13975 D55 3.12349 -0.00002 0.00000 -0.00269 -0.00269 3.12080 D56 -0.01129 -0.00001 0.00000 -0.00131 -0.00131 -0.01259 D57 -0.00278 -0.00001 0.00000 0.00097 0.00097 -0.00181 D58 -3.13845 0.00000 0.00000 -0.00055 -0.00055 -3.13901 D59 3.13196 -0.00001 0.00000 -0.00042 -0.00042 3.13154 D60 -0.00371 0.00000 0.00000 -0.00195 -0.00195 -0.00566 D61 0.00329 -0.00001 0.00000 0.00007 0.00007 0.00336 D62 -3.13695 0.00001 0.00000 -0.00143 -0.00143 -3.13838 D63 3.13895 -0.00002 0.00000 0.00161 0.00161 3.14056 D64 -0.00129 -0.00000 0.00000 0.00011 0.00010 -0.00118 D65 0.00379 0.00003 0.00000 -0.00055 -0.00056 0.00324 D66 3.14041 0.00001 0.00000 0.00067 0.00067 3.14108 D67 -3.13915 0.00001 0.00000 0.00094 0.00094 -3.13821 D68 -0.00253 -0.00001 0.00000 0.00216 0.00216 -0.00036 Item Value Threshold Converged? Maximum Force 0.002842 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.136730 0.001800 NO RMS Displacement 0.034108 0.001200 NO Predicted change in Energy=-6.514298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208901 -0.421677 -0.026544 2 6 0 0.151582 0.146674 1.136624 3 6 0 1.405168 -0.157869 1.860923 4 6 0 2.591345 0.415529 1.595833 5 6 0 3.860305 0.220932 2.315048 6 6 0 4.955356 1.040063 1.987473 7 6 0 6.178822 0.908526 2.642002 8 6 0 6.336930 -0.050090 3.643160 9 6 0 5.261121 -0.877600 3.977026 10 6 0 4.040421 -0.746239 3.321291 11 1 0 3.222197 -1.409822 3.585996 12 1 0 5.375347 -1.632956 4.750280 13 1 0 7.289216 -0.154756 4.155791 14 1 0 7.009000 1.555570 2.370849 15 1 0 4.837709 1.789647 1.208181 16 1 0 2.641540 1.105181 0.753384 17 6 0 -1.465806 -0.223237 -0.764861 18 6 0 -2.422189 0.748170 -0.415942 19 6 0 -3.602205 0.882862 -1.141691 20 6 0 -3.856020 0.056560 -2.240006 21 6 0 -2.914248 -0.905517 -2.605894 22 6 0 -1.733946 -1.040483 -1.877116 23 1 0 -1.003429 -1.792558 -2.166563 24 1 0 -3.098633 -1.552114 -3.459867 25 1 0 -4.776765 0.165002 -2.806640 26 1 0 -4.324865 1.642005 -0.853607 27 1 0 -2.235588 1.413346 0.422326 28 1 0 0.496397 -1.108786 -0.493830 29 1 0 -0.565168 0.771627 1.674249 30 1 0 1.297647 -0.787990 2.746628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343849 0.000000 3 C 2.497468 1.479471 0.000000 4 C 3.342813 2.497118 1.343903 0.000000 5 C 4.738611 3.892149 2.525355 1.471529 0.000000 6 C 5.732582 4.959671 3.748985 2.476282 1.406207 7 C 7.049367 6.258929 4.953287 3.769284 2.440329 8 C 7.513502 6.676823 5.245022 4.293920 2.823297 9 C 6.793937 5.935015 4.456935 3.803940 2.435411 10 C 5.419417 4.548970 3.069757 2.535100 1.407262 11 H 5.079303 4.225018 2.800867 2.773199 2.163759 12 H 7.447756 6.596462 5.127044 4.679476 3.415056 13 H 8.589816 7.755775 6.315730 5.380391 3.909848 14 H 7.858441 7.108620 5.882077 4.627744 3.420330 15 H 5.646483 4.966313 4.000154 2.661696 2.154377 16 H 3.326349 2.695459 2.085798 1.089890 2.169350 17 C 1.471155 2.523573 3.891209 4.737232 6.168515 18 C 2.533538 3.065380 4.544632 5.412339 6.870663 19 C 3.802615 4.452371 5.930649 6.787673 8.250833 20 C 4.292971 5.241243 6.674107 7.510728 8.961987 21 C 3.769091 4.951046 6.258497 7.050619 8.448616 22 C 2.476549 3.747957 4.960441 5.734936 7.103594 23 H 2.662756 4.000713 4.969325 5.652757 6.913384 24 H 4.627758 5.880264 7.109075 7.861779 9.215213 25 H 5.379453 6.311757 7.752851 8.586827 10.041604 26 H 4.678031 5.122071 6.591017 7.438949 8.891391 27 H 2.770605 2.795222 4.218221 5.066759 6.493394 28 H 1.089918 2.086494 2.697216 3.328519 4.579719 29 H 2.107984 1.092401 2.186558 3.177504 4.505408 30 H 3.177162 2.186132 1.092284 2.108659 2.787723 6 7 8 9 10 6 C 0.000000 7 C 1.393764 0.000000 8 C 2.416294 1.395084 0.000000 9 C 2.780151 2.411371 1.397714 0.000000 10 C 2.409782 2.787909 2.421193 1.391888 0.000000 11 H 3.400155 3.873951 3.399073 2.143216 1.086233 12 H 3.867108 3.398461 2.157735 1.086983 2.147162 13 H 3.402367 2.157569 1.086552 2.160470 3.406011 14 H 2.151785 1.086916 2.156061 3.399294 3.874807 15 H 1.087664 2.151929 3.400208 3.867814 3.395824 16 H 2.623159 4.014712 4.831290 4.602770 3.461036 17 C 7.099478 8.445586 8.963443 8.256223 6.876678 18 C 7.764649 9.129847 9.686882 8.998585 7.613507 19 C 9.113080 10.487396 11.070302 10.385520 8.998995 20 C 9.822383 11.191867 11.769420 11.074583 9.691558 21 C 9.317455 10.654345 11.196728 10.496298 9.139163 22 C 8.000655 9.318420 9.828192 9.122963 7.775174 23 H 7.796593 9.055543 9.522076 8.821871 7.526735 24 H 10.062785 11.373598 11.905415 11.209274 9.879253 25 H 10.884091 12.258280 12.851475 12.159947 10.776116 26 H 9.724021 11.094355 11.694356 11.026085 9.649430 27 H 7.368766 8.716886 9.273806 8.607263 7.242658 28 H 5.536852 6.796539 7.235147 6.537935 5.219837 29 H 5.535915 6.814447 7.224319 6.478301 5.121339 30 H 4.158958 5.168653 5.171328 4.151028 2.802639 11 12 13 14 15 11 H 0.000000 12 H 2.457926 0.000000 13 H 4.294241 2.490259 0.000000 14 H 4.960848 4.300839 2.487922 0.000000 15 H 4.301219 4.954768 4.298720 2.474084 0.000000 16 H 3.832245 5.562937 5.896161 4.679076 2.344887 17 C 6.505022 8.899745 10.043302 9.209732 6.904990 18 C 7.247864 9.652003 10.771602 9.867392 7.511895 19 C 8.612775 11.029102 12.155782 11.197685 8.807741 20 C 9.284058 11.701995 12.851738 11.897717 9.511809 21 C 8.732112 11.106747 12.263552 11.370830 9.050078 22 C 7.385483 9.737322 10.890268 10.061004 7.792005 23 H 7.148030 9.410471 10.555686 9.797810 7.638061 24 H 9.466643 11.799211 12.956013 12.075562 9.795079 25 H 10.359984 12.783000 13.934332 12.947754 10.544970 26 H 9.272641 11.671462 12.775340 11.783933 9.392845 27 H 6.911332 9.270247 10.349860 9.448777 7.126760 28 H 4.915851 7.181894 8.286830 7.597314 5.490423 29 H 4.770497 7.108707 8.289004 7.646427 5.517669 30 H 2.189773 4.621279 6.187538 6.184904 4.641451 16 17 18 19 20 16 H 0.000000 17 C 4.576030 0.000000 18 C 5.209235 1.407141 0.000000 19 C 6.528789 2.435089 1.391866 0.000000 20 C 7.230372 2.822670 2.421035 1.397674 0.000000 21 C 6.796649 2.439855 2.787955 2.411530 1.395135 22 C 5.537895 1.406023 2.409977 2.780377 2.416276 23 H 5.496251 2.154375 3.396006 3.868058 3.400281 24 H 7.600151 3.419810 3.874838 3.399505 2.156276 25 H 8.281845 3.909226 3.405812 2.160318 1.086557 26 H 7.169477 3.414853 2.147247 1.086981 2.157673 27 H 4.898055 2.163419 1.086265 2.143643 3.399218 28 H 3.325482 2.169768 3.460129 4.602708 4.832255 29 H 3.352943 2.783910 2.796063 4.143124 5.163566 30 H 3.059929 4.504017 5.118478 6.474513 7.220808 21 22 23 24 25 21 C 0.000000 22 C 1.393717 0.000000 23 H 2.151995 1.087682 0.000000 24 H 1.086902 2.151567 2.473930 0.000000 25 H 2.157610 3.402346 4.298815 2.488236 0.000000 26 H 3.398561 3.867321 4.954999 4.301003 2.489998 27 H 3.873993 3.400052 4.300975 4.960869 4.294435 28 H 4.016793 2.625371 2.348415 4.681683 5.897276 29 H 5.162423 4.154753 4.638852 6.178783 6.179313 30 H 6.812001 5.534737 5.517567 7.644066 8.285256 26 27 28 29 30 26 H 0.000000 27 H 2.458733 0.000000 28 H 5.562450 3.829391 0.000000 29 H 4.613343 2.183899 3.059974 0.000000 30 H 7.104872 4.767810 3.353428 2.655652 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4190981 0.1445219 0.1443006 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.5958181963 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002590 -0.001271 0.004602 Rot= 1.000000 0.000032 0.000034 -0.000198 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102650660 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002225197 0.003715046 -0.002670860 2 6 -0.002804098 -0.008354954 0.002826055 3 6 -0.000995381 0.008279307 0.003894499 4 6 0.001326361 -0.003694320 -0.003176649 5 6 -0.000182481 0.000243242 -0.000218159 6 6 -0.000226623 -0.000267596 -0.000309704 7 6 0.000180694 0.000281988 0.000192008 8 6 0.000172653 0.000201739 -0.000118306 9 6 -0.000377490 -0.000181516 0.000177926 10 6 -0.000012390 -0.000228607 0.000094606 11 1 -0.000073811 0.000005191 -0.000007574 12 1 0.000082983 -0.000006908 -0.000002102 13 1 0.000006496 -0.000160521 0.000032501 14 1 -0.000078091 0.000040425 -0.000106607 15 1 0.000121371 0.000099593 0.000011774 16 1 0.000054122 0.000094428 -0.000005393 17 6 0.000342381 -0.000097258 -0.000009868 18 6 -0.000210820 0.000221758 -0.000014028 19 6 0.000174497 0.000415901 0.000263878 20 6 -0.000083794 -0.000346293 -0.000186076 21 6 -0.000220739 -0.000175127 -0.000154494 22 6 0.000241935 0.000043982 0.000172421 23 1 -0.000075846 -0.000090167 -0.000086408 24 1 0.000108546 -0.000000823 -0.000023772 25 1 -0.000047560 0.000119460 0.000030584 26 1 -0.000064095 -0.000022559 -0.000041036 27 1 -0.000090692 -0.000090118 0.000085282 28 1 -0.000007528 -0.000035861 -0.000043609 29 1 0.000405656 0.000389920 -0.000251851 30 1 0.000108548 -0.000399351 -0.000355036 ------------------------------------------------------------------- Cartesian Forces: Max 0.008354954 RMS 0.001578716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005230968 RMS 0.000629639 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 8 out of 31 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-04 DEPred=-6.51D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.5579D+00 8.7131D-01 Trust test= 1.05D+00 RLast= 2.90D-01 DXMaxT set to 9.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00270 0.01047 0.01545 0.01679 Eigenvalues --- 0.01749 0.01759 0.01761 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01766 0.01774 Eigenvalues --- 0.01784 0.01809 0.01847 0.02048 0.02170 Eigenvalues --- 0.02295 0.02463 0.02530 0.02658 0.02766 Eigenvalues --- 0.03324 0.12355 0.14257 0.14496 0.15660 Eigenvalues --- 0.15937 0.15949 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16011 0.16027 0.16129 Eigenvalues --- 0.18522 0.20681 0.21778 0.21993 0.22000 Eigenvalues --- 0.22024 0.22284 0.22512 0.22872 0.23717 Eigenvalues --- 0.25477 0.26106 0.29847 0.30432 0.31927 Eigenvalues --- 0.34260 0.34796 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34829 0.34834 Eigenvalues --- 0.34854 0.34912 0.34975 0.35030 0.35239 Eigenvalues --- 0.38227 0.38340 0.38898 0.39423 0.41403 Eigenvalues --- 0.41789 0.41791 0.41805 0.42093 0.42909 Eigenvalues --- 0.48900 0.62556 0.649611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.80120591D-05 EMin= 2.05069225D-03 Quartic linear search produced a step of 0.19843. Iteration 1 RMS(Cart)= 0.01181713 RMS(Int)= 0.00010178 Iteration 2 RMS(Cart)= 0.00020452 RMS(Int)= 0.00007770 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007770 Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000877 Iteration 4 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000934 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000965 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000981 Iteration 7 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53951 0.00016 -0.00084 0.00087 0.00004 2.53954 R2 2.78008 -0.00008 0.00053 -0.00072 -0.00019 2.77989 R3 2.05965 0.00004 -0.00006 -0.00000 -0.00006 2.05959 R4 2.79579 -0.00074 0.00279 -0.00421 -0.00141 2.79438 R5 2.06434 -0.00017 0.00020 -0.00069 -0.00049 2.06384 R6 2.53961 0.00003 -0.00082 0.00071 -0.00010 2.53950 R7 2.06412 -0.00007 0.00015 -0.00042 -0.00027 2.06385 R8 2.78079 -0.00046 0.00067 -0.00193 -0.00127 2.77952 R9 2.05959 0.00007 -0.00007 0.00007 0.00000 2.05960 R10 2.65735 -0.00003 -0.00017 -0.00000 -0.00017 2.65718 R11 2.65934 0.00018 -0.00031 0.00109 0.00077 2.66011 R12 2.63383 0.00012 -0.00008 0.00051 0.00042 2.63425 R13 2.05539 0.00005 -0.00008 0.00021 0.00013 2.05552 R14 2.63633 0.00018 -0.00012 0.00043 0.00031 2.63664 R15 2.05397 -0.00001 -0.00009 0.00007 -0.00003 2.05395 R16 2.64130 0.00035 -0.00034 0.00136 0.00102 2.64232 R17 2.05329 0.00004 -0.00004 0.00014 0.00010 2.05338 R18 2.63029 -0.00006 0.00007 -0.00045 -0.00038 2.62990 R19 2.05410 0.00001 -0.00006 0.00012 0.00006 2.05416 R20 2.05268 0.00005 -0.00012 0.00014 0.00003 2.05271 R21 2.65911 0.00034 -0.00036 0.00141 0.00105 2.66016 R22 2.65700 0.00010 -0.00024 0.00039 0.00015 2.65715 R23 2.63025 -0.00002 0.00006 -0.00030 -0.00024 2.63001 R24 2.05274 -0.00000 -0.00011 0.00003 -0.00008 2.05266 R25 2.64122 0.00037 -0.00035 0.00144 0.00108 2.64231 R26 2.05410 0.00002 -0.00006 0.00013 0.00007 2.05417 R27 2.63642 0.00012 -0.00010 0.00029 0.00019 2.63661 R28 2.05330 0.00004 -0.00004 0.00014 0.00010 2.05340 R29 2.63374 0.00019 -0.00010 0.00070 0.00059 2.63434 R30 2.05395 0.00000 -0.00010 0.00010 0.00001 2.05395 R31 2.05542 0.00003 -0.00008 0.00017 0.00010 2.05552 A1 2.22247 0.00013 -0.00001 0.00119 0.00118 2.22365 A2 2.05345 -0.00002 0.00027 -0.00085 -0.00058 2.05287 A3 2.00726 -0.00011 -0.00027 -0.00033 -0.00059 2.00667 A4 2.16999 0.00013 0.00106 -0.00090 -0.00021 2.16978 A5 2.08510 0.00044 0.00346 -0.00062 0.00248 2.08759 A6 2.01836 -0.00020 -0.00118 0.00225 0.00069 2.01905 A7 2.16939 0.00020 0.00093 -0.00049 0.00006 2.16945 A8 2.01786 -0.00012 -0.00127 0.00288 0.00122 2.01908 A9 2.08629 0.00028 0.00370 -0.00162 0.00172 2.08802 A10 2.22472 -0.00031 0.00045 -0.00092 -0.00047 2.22425 A11 2.05229 0.00022 0.00004 0.00035 0.00038 2.05267 A12 2.00618 0.00009 -0.00049 0.00058 0.00009 2.00627 A13 2.07218 0.00011 -0.00027 0.00029 0.00002 2.07220 A14 2.15404 -0.00029 0.00037 -0.00084 -0.00047 2.15357 A15 2.05696 0.00017 -0.00009 0.00055 0.00045 2.05742 A16 2.11672 -0.00004 0.00001 -0.00003 -0.00002 2.11670 A17 2.07616 0.00017 -0.00025 0.00125 0.00100 2.07716 A18 2.09031 -0.00013 0.00024 -0.00123 -0.00099 2.08932 A19 2.09595 -0.00008 0.00009 -0.00047 -0.00038 2.09556 A20 2.09109 -0.00010 0.00020 -0.00095 -0.00075 2.09033 A21 2.09615 0.00018 -0.00029 0.00142 0.00113 2.09729 A22 2.08404 0.00007 -0.00011 0.00047 0.00036 2.08440 A23 2.09913 0.00010 -0.00018 0.00093 0.00075 2.09988 A24 2.10001 -0.00017 0.00029 -0.00141 -0.00112 2.09889 A25 2.10206 -0.00005 0.00002 -0.00018 -0.00016 2.10190 A26 2.09492 -0.00005 0.00014 -0.00066 -0.00051 2.09441 A27 2.08619 0.00011 -0.00016 0.00083 0.00067 2.08686 A28 2.11061 -0.00007 0.00009 -0.00035 -0.00026 2.11035 A29 2.09173 -0.00002 0.00012 -0.00009 0.00004 2.09177 A30 2.08078 0.00009 -0.00021 0.00045 0.00024 2.08102 A31 2.15239 0.00011 0.00003 0.00080 0.00083 2.15322 A32 2.07320 -0.00010 -0.00007 -0.00062 -0.00069 2.07251 A33 2.05759 -0.00001 0.00004 -0.00017 -0.00014 2.05746 A34 2.11032 -0.00000 0.00003 -0.00004 -0.00001 2.11031 A35 2.09131 0.00003 0.00003 0.00028 0.00031 2.09163 A36 2.08146 -0.00002 -0.00006 -0.00020 -0.00027 2.08119 A37 2.10190 -0.00002 -0.00001 -0.00001 -0.00002 2.10189 A38 2.08637 0.00009 -0.00013 0.00071 0.00058 2.08694 A39 2.09488 -0.00007 0.00014 -0.00067 -0.00054 2.09434 A40 2.08425 0.00004 -0.00007 0.00024 0.00017 2.08442 A41 2.09981 -0.00014 0.00025 -0.00117 -0.00092 2.09889 A42 2.09912 0.00011 -0.00019 0.00093 0.00074 2.09986 A43 2.09592 -0.00006 0.00008 -0.00042 -0.00034 2.09558 A44 2.09645 0.00012 -0.00023 0.00107 0.00084 2.09729 A45 2.09082 -0.00006 0.00015 -0.00065 -0.00051 2.09031 A46 2.11632 0.00006 -0.00007 0.00041 0.00034 2.11666 A47 2.07639 0.00011 -0.00021 0.00095 0.00074 2.07713 A48 2.09046 -0.00017 0.00028 -0.00137 -0.00109 2.08938 D1 3.08010 0.00145 0.00787 0.00135 0.00933 3.08942 D2 0.09471 -0.00145 -0.01188 -0.00461 -0.01660 0.07811 D3 -0.06434 0.00145 0.00672 0.00591 0.01273 -0.05161 D4 -3.04973 -0.00145 -0.01304 -0.00005 -0.01319 -3.06292 D5 0.14408 -0.00001 -0.00276 -0.00352 -0.00628 0.13780 D6 -2.99779 0.00001 -0.00298 -0.00319 -0.00617 -3.00396 D7 -2.99473 -0.00002 -0.00164 -0.00797 -0.00961 -3.00434 D8 0.14659 0.00001 -0.00185 -0.00765 -0.00950 0.13709 D9 1.46608 -0.00523 0.00000 0.00000 -0.00000 1.46608 D10 -1.82554 -0.00240 0.01983 0.00581 0.02558 -1.79997 D11 -1.82633 -0.00238 0.01968 0.00553 0.02515 -1.80118 D12 1.16523 0.00045 0.03951 0.01134 0.05073 1.21596 D13 3.07881 0.00149 0.00759 0.00362 0.01132 3.09013 D14 -0.06621 0.00149 0.00630 0.00650 0.01290 -0.05331 D15 0.09276 -0.00142 -0.01229 -0.00276 -0.01516 0.07760 D16 -3.05227 -0.00142 -0.01358 0.00011 -0.01357 -3.06585 D17 -3.00410 -0.00002 -0.00436 -0.00751 -0.01187 -3.01597 D18 0.13657 -0.00002 -0.00439 -0.00717 -0.01156 0.12501 D19 0.14085 -0.00002 -0.00310 -0.01032 -0.01342 0.12743 D20 -3.00167 -0.00002 -0.00313 -0.00998 -0.01311 -3.01477 D21 3.13291 -0.00006 0.00063 -0.00269 -0.00206 3.13085 D22 -0.00715 0.00001 -0.00005 0.00182 0.00177 -0.00537 D23 -0.00781 -0.00006 0.00066 -0.00301 -0.00235 -0.01016 D24 3.13532 0.00001 -0.00002 0.00150 0.00148 3.13680 D25 -3.13142 0.00002 -0.00044 0.00048 0.00004 -3.13138 D26 0.02261 0.00000 -0.00064 -0.00155 -0.00219 0.02043 D27 0.00925 0.00002 -0.00047 0.00082 0.00035 0.00960 D28 -3.11990 0.00001 -0.00067 -0.00121 -0.00188 -3.12178 D29 0.00083 0.00008 -0.00059 0.00443 0.00384 0.00467 D30 -3.13972 0.00001 -0.00011 0.00090 0.00079 -3.13893 D31 3.14088 0.00001 0.00010 -0.00011 -0.00002 3.14086 D32 0.00033 -0.00006 0.00057 -0.00364 -0.00306 -0.00274 D33 0.00488 -0.00006 0.00030 -0.00355 -0.00324 0.00164 D34 -3.14090 -0.00008 0.00066 -0.00456 -0.00390 3.13839 D35 -3.13775 0.00001 -0.00017 -0.00002 -0.00019 -3.13794 D36 -0.00035 -0.00001 0.00019 -0.00103 -0.00084 -0.00119 D37 -0.00343 0.00002 -0.00012 0.00139 0.00127 -0.00216 D38 3.13353 -0.00001 0.00032 0.00022 0.00054 3.13407 D39 -3.14084 0.00004 -0.00048 0.00240 0.00192 -3.13891 D40 -0.00387 0.00002 -0.00004 0.00123 0.00119 -0.00268 D41 -0.00377 -0.00000 0.00021 -0.00004 0.00017 -0.00360 D42 3.12545 0.00001 0.00041 0.00197 0.00238 3.12784 D43 -3.14076 0.00003 -0.00023 0.00113 0.00090 -3.13986 D44 -0.01153 0.00004 -0.00003 0.00314 0.00311 -0.00842 D45 -3.12927 -0.00002 -0.00000 -0.00214 -0.00214 -3.13141 D46 0.02684 -0.00005 0.00022 -0.00559 -0.00536 0.02148 D47 0.01260 -0.00004 0.00021 -0.00246 -0.00225 0.01034 D48 -3.11448 -0.00008 0.00044 -0.00591 -0.00547 -3.11995 D49 3.13078 -0.00002 0.00020 -0.00007 0.00013 3.13092 D50 -0.00709 0.00000 -0.00004 0.00151 0.00147 -0.00562 D51 -0.01107 0.00000 -0.00000 0.00024 0.00024 -0.01083 D52 3.13424 0.00003 -0.00024 0.00182 0.00158 3.13582 D53 -0.00636 0.00006 -0.00031 0.00351 0.00321 -0.00315 D54 -3.13975 0.00000 -0.00003 -0.00012 -0.00016 -3.13991 D55 3.12080 0.00010 -0.00053 0.00695 0.00641 3.12721 D56 -0.01259 0.00004 -0.00026 0.00331 0.00305 -0.00954 D57 -0.00181 -0.00004 0.00019 -0.00227 -0.00208 -0.00389 D58 -3.13901 -0.00001 -0.00011 -0.00006 -0.00017 -3.13918 D59 3.13154 0.00002 -0.00008 0.00139 0.00131 3.13284 D60 -0.00566 0.00005 -0.00039 0.00360 0.00322 -0.00244 D61 0.00336 -0.00000 0.00001 0.00006 0.00008 0.00344 D62 -3.13838 0.00004 -0.00028 0.00225 0.00197 -3.13641 D63 3.14056 -0.00003 0.00032 -0.00215 -0.00184 3.13872 D64 -0.00118 0.00001 0.00002 0.00003 0.00005 -0.00113 D65 0.00324 0.00002 -0.00011 0.00095 0.00084 0.00407 D66 3.14108 -0.00000 0.00013 -0.00064 -0.00051 3.14057 D67 -3.13821 -0.00002 0.00019 -0.00123 -0.00105 -3.13926 D68 -0.00036 -0.00004 0.00043 -0.00282 -0.00239 -0.00276 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.036958 0.001800 NO RMS Displacement 0.011983 0.001200 NO Predicted change in Energy=-3.229977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213213 -0.424774 -0.013689 2 6 0 0.145134 0.145544 1.149197 3 6 0 1.399651 -0.153396 1.872691 4 6 0 2.583290 0.424833 1.607033 5 6 0 3.855470 0.225362 2.317804 6 6 0 4.951709 1.039758 1.982863 7 6 0 6.178288 0.904998 2.631357 8 6 0 6.338960 -0.055556 3.630478 9 6 0 5.261634 -0.879175 3.971267 10 6 0 4.037595 -0.742863 3.323244 11 1 0 3.217533 -1.401581 3.594396 12 1 0 5.378523 -1.635324 4.743393 13 1 0 7.294162 -0.166072 4.136524 14 1 0 7.008711 1.549296 2.354526 15 1 0 4.832703 1.790996 1.205275 16 1 0 2.627829 1.123959 0.772105 17 6 0 -1.466000 -0.224831 -0.758370 18 6 0 -2.425297 0.745937 -0.413448 19 6 0 -3.599751 0.882933 -1.147496 20 6 0 -3.847214 0.057135 -2.248368 21 6 0 -2.903437 -0.904888 -2.609586 22 6 0 -1.727336 -1.040421 -1.873556 23 1 0 -0.995946 -1.792980 -2.159711 24 1 0 -3.081331 -1.549932 -3.466111 25 1 0 -4.764095 0.168015 -2.820870 26 1 0 -4.324977 1.640974 -0.862839 27 1 0 -2.246581 1.406634 0.430009 28 1 0 0.490212 -1.118249 -0.474273 29 1 0 -0.563826 0.787586 1.676384 30 1 0 1.299939 -0.803919 2.744273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343868 0.000000 3 C 2.496678 1.478722 0.000000 4 C 3.342005 2.496441 1.343848 0.000000 5 C 4.734207 3.890836 2.524407 1.470859 0.000000 6 C 5.727782 4.959615 3.748717 2.475639 1.406118 7 C 7.043852 6.258795 4.952893 3.768794 2.440431 8 C 7.506480 6.675378 5.243678 4.293036 2.823074 9 C 6.786774 5.932344 4.454851 3.803100 2.435414 10 C 5.413471 4.546097 3.067626 2.534541 1.407672 11 H 5.073701 4.220453 2.797665 2.772664 2.164161 12 H 7.440616 6.593792 5.125277 4.679138 3.415454 13 H 8.582067 7.754343 6.314299 5.379574 3.909676 14 H 7.852489 7.108588 5.881572 4.626825 3.420099 15 H 5.644181 4.968295 4.001494 2.662268 2.154975 16 H 3.329800 2.695045 2.085989 1.089892 2.168816 17 C 1.471055 2.524231 3.890956 4.734337 6.163081 18 C 2.534500 3.067483 4.545927 5.410305 6.868680 19 C 3.803191 4.454516 5.932076 6.784341 8.247487 20 C 4.293250 5.243102 6.675106 7.506711 8.955980 21 C 3.769151 4.952338 6.258763 7.046432 8.440347 22 C 2.476024 3.748292 4.959760 5.730878 7.094888 23 H 2.662718 4.001101 4.968640 5.649600 6.903483 24 H 4.627235 5.880968 7.108608 7.856489 9.204594 25 H 5.379795 6.313673 7.754004 8.582328 10.035246 26 H 4.679208 5.125085 6.593501 7.436627 8.890454 27 H 2.772275 2.797835 4.220193 5.067245 6.495706 28 H 1.089886 2.086123 2.695600 3.330753 4.574489 29 H 2.109288 1.092140 2.186144 3.168713 4.500855 30 H 3.168554 2.186166 1.092144 2.109535 2.787837 6 7 8 9 10 6 C 0.000000 7 C 1.393987 0.000000 8 C 2.416363 1.395250 0.000000 9 C 2.780667 2.412237 1.398255 0.000000 10 C 2.410387 2.788678 2.421376 1.391685 0.000000 11 H 3.400668 3.874767 3.399469 2.143196 1.086248 12 H 3.867656 3.399053 2.157936 1.087016 2.147416 13 H 3.402848 2.158216 1.086604 2.160323 3.405781 14 H 2.151515 1.086903 2.156889 3.400529 3.875557 15 H 1.087734 2.151581 3.400025 3.868399 3.396827 16 H 2.621725 4.013791 4.830532 4.602620 3.461326 17 C 7.092287 8.438122 8.955894 8.249769 6.871498 18 C 7.762014 9.127859 9.685449 8.997535 7.612383 19 C 9.107756 10.482856 11.067420 10.384167 8.997766 20 C 9.812743 11.182186 11.761448 11.069402 9.687780 21 C 9.304599 10.640531 11.183991 10.486977 9.132505 22 C 7.988038 9.304719 9.814758 9.112281 7.767220 23 H 7.782025 9.038974 9.505039 8.808021 7.516786 24 H 10.046270 11.355454 11.888507 11.196856 9.870451 25 H 10.873483 12.247680 12.843197 12.155040 10.772631 26 H 9.721954 11.093676 11.695626 11.028275 9.650834 27 H 7.373014 8.722155 9.278605 8.610385 7.244447 28 H 5.531679 6.789159 7.223998 6.525830 5.210180 29 H 5.529797 6.810423 7.223422 6.479241 5.121279 30 H 4.161048 5.170246 5.170797 4.148037 2.798874 11 12 13 14 15 11 H 0.000000 12 H 2.458599 0.000000 13 H 4.294100 2.489310 0.000000 14 H 4.961651 4.301861 2.489878 0.000000 15 H 4.302235 4.955388 4.298968 2.472692 0.000000 16 H 3.832940 5.563370 5.895605 4.677295 2.343938 17 C 6.501291 8.894177 10.035132 9.200998 6.898777 18 C 7.246804 9.652099 10.770418 9.864460 7.509393 19 C 8.612776 11.029669 12.153133 11.191411 8.801500 20 C 9.283124 11.698862 12.843167 11.885466 9.501310 21 C 8.729397 11.099130 12.249363 11.354123 9.037080 22 C 7.381102 9.727855 10.875338 10.044990 7.780118 23 H 7.142572 9.397422 10.536380 9.778736 7.625035 24 H 9.463004 11.788654 12.937001 12.053795 9.778322 25 H 10.359809 12.780563 13.925463 12.934126 10.532922 26 H 9.274349 11.675696 12.777459 11.781865 9.389500 27 H 6.910568 9.273672 10.355551 9.454340 7.131973 28 H 4.906386 7.168472 8.274046 7.590042 5.490157 29 H 4.771781 7.112563 8.289134 7.640903 5.509202 30 H 2.181072 4.617636 6.186754 6.187051 4.645700 16 17 18 19 20 16 H 0.000000 17 C 4.573951 0.000000 18 C 5.204087 1.407698 0.000000 19 C 6.521175 2.435458 1.391739 0.000000 20 C 7.224096 2.823080 2.421411 1.398249 0.000000 21 C 6.793156 2.440431 2.788704 2.412233 1.395236 22 C 5.536382 1.406102 2.410423 2.780718 2.416401 23 H 5.498711 2.154947 3.396849 3.868449 3.400076 24 H 7.596491 3.420095 3.875584 3.400524 2.156882 25 H 8.274288 3.909689 3.405826 2.160320 1.086611 26 H 7.161136 3.415538 2.147517 1.087018 2.157891 27 H 4.894569 2.164077 1.086222 2.143328 3.399541 28 H 3.339216 2.169256 3.461081 4.602799 4.831377 29 H 3.334297 2.786922 2.798965 4.147317 5.168934 30 H 3.060957 4.500474 5.123538 6.480610 7.222262 21 22 23 24 25 21 C 0.000000 22 C 1.394031 0.000000 23 H 2.151655 1.087733 0.000000 24 H 1.086905 2.151542 2.472769 0.000000 25 H 2.158196 3.402885 4.299021 2.489854 0.000000 26 H 3.399017 3.867708 4.955439 4.301809 2.489241 27 H 3.874756 3.400603 4.302124 4.961637 4.294213 28 H 4.015213 2.623275 2.346194 4.679034 5.896502 29 H 5.167958 4.159019 4.643455 6.184422 6.184773 30 H 6.807523 5.526724 5.504397 7.636814 8.287821 26 27 28 29 30 26 H 0.000000 27 H 2.458883 0.000000 28 H 5.563303 3.831813 0.000000 29 H 4.617595 2.183652 3.060805 0.000000 30 H 7.115367 4.777046 3.333692 2.673368 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4072896 0.1446983 0.1445141 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.6871444276 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000722 0.000088 0.001229 Rot= 1.000000 0.000158 -0.000004 0.000056 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102684577 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002034929 0.003288552 -0.001988584 2 6 -0.002741823 -0.006508815 0.001773636 3 6 -0.000213133 0.006458632 0.003261927 4 6 0.000703580 -0.003333620 -0.002910077 5 6 0.000125015 0.000026841 0.000023063 6 6 -0.000142431 -0.000003211 0.000110974 7 6 0.000101886 -0.000161101 0.000060401 8 6 -0.000000853 0.000113836 -0.000082493 9 6 -0.000002499 -0.000005147 -0.000035659 10 6 0.000000933 0.000067662 -0.000002065 11 1 -0.000012001 -0.000003436 -0.000023488 12 1 0.000034852 0.000022612 -0.000008377 13 1 -0.000016533 -0.000015019 0.000036896 14 1 -0.000018001 -0.000000363 -0.000010233 15 1 0.000025273 -0.000013178 -0.000012366 16 1 0.000022046 0.000059086 -0.000025638 17 6 -0.000009375 0.000022015 -0.000066443 18 6 0.000013804 -0.000079412 -0.000059751 19 6 -0.000006973 -0.000078694 0.000066841 20 6 0.000122134 -0.000019482 -0.000110410 21 6 -0.000097843 0.000088600 0.000009170 22 6 0.000004790 0.000045199 0.000130117 23 1 -0.000007690 0.000006418 -0.000030228 24 1 0.000007989 -0.000014785 0.000025647 25 1 -0.000017838 0.000019737 0.000031894 26 1 -0.000000660 -0.000017475 -0.000030090 27 1 0.000029074 0.000016408 0.000013412 28 1 0.000022823 -0.000026685 -0.000068639 29 1 -0.000050613 0.000046409 -0.000085757 30 1 0.000089138 -0.000001585 0.000006322 ------------------------------------------------------------------- Cartesian Forces: Max 0.006508815 RMS 0.001267813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554304 RMS 0.000537198 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 8 out of 31 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-05 DEPred=-3.23D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 1.5579D+00 2.4100D-01 Trust test= 1.05D+00 RLast= 8.03D-02 DXMaxT set to 9.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00198 0.00270 0.00939 0.01545 0.01680 Eigenvalues --- 0.01749 0.01759 0.01761 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01769 0.01774 Eigenvalues --- 0.01792 0.01838 0.01875 0.02048 0.02168 Eigenvalues --- 0.02294 0.02460 0.02529 0.02655 0.02770 Eigenvalues --- 0.03322 0.12467 0.14280 0.14350 0.15678 Eigenvalues --- 0.15948 0.15960 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16012 0.16032 0.16136 Eigenvalues --- 0.18702 0.20705 0.21796 0.21992 0.22000 Eigenvalues --- 0.22024 0.22289 0.22525 0.22863 0.23723 Eigenvalues --- 0.25436 0.26120 0.30009 0.30450 0.32475 Eigenvalues --- 0.34293 0.34796 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34828 0.34834 Eigenvalues --- 0.34853 0.34912 0.34965 0.35049 0.35243 Eigenvalues --- 0.38230 0.38343 0.38927 0.39504 0.41474 Eigenvalues --- 0.41789 0.41794 0.41823 0.42095 0.42946 Eigenvalues --- 0.48977 0.62568 0.649701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.48539059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14642 -0.14642 Iteration 1 RMS(Cart)= 0.00680409 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 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 2.53954 -0.00014 0.00001 -0.00031 -0.00030 2.53924 R2 2.77989 -0.00002 -0.00003 0.00008 0.00005 2.77994 R3 2.05959 0.00006 -0.00001 0.00017 0.00016 2.05975 R4 2.79438 0.00013 -0.00021 0.00071 0.00050 2.79488 R5 2.06384 0.00002 -0.00007 0.00006 -0.00002 2.06383 R6 2.53950 -0.00010 -0.00002 -0.00023 -0.00025 2.53926 R7 2.06385 -0.00000 -0.00004 -0.00002 -0.00006 2.06379 R8 2.77952 0.00011 -0.00019 0.00062 0.00043 2.77996 R9 2.05960 0.00006 0.00000 0.00015 0.00015 2.05975 R10 2.65718 -0.00008 -0.00002 -0.00021 -0.00024 2.65694 R11 2.66011 -0.00006 0.00011 -0.00022 -0.00010 2.66001 R12 2.63425 0.00006 0.00006 0.00012 0.00019 2.63444 R13 2.05552 -0.00000 0.00002 -0.00002 -0.00001 2.05551 R14 2.63664 -0.00014 0.00005 -0.00043 -0.00039 2.63625 R15 2.05395 -0.00001 -0.00000 -0.00003 -0.00004 2.05391 R16 2.64232 -0.00003 0.00015 -0.00019 -0.00004 2.64228 R17 2.05338 0.00000 0.00001 0.00000 0.00002 2.05340 R18 2.62990 0.00001 -0.00006 0.00005 -0.00000 2.62990 R19 2.05416 -0.00002 0.00001 -0.00006 -0.00005 2.05411 R20 2.05271 0.00001 0.00000 -0.00001 -0.00001 2.05270 R21 2.66016 -0.00010 0.00015 -0.00034 -0.00019 2.65998 R22 2.65715 -0.00008 0.00002 -0.00026 -0.00024 2.65690 R23 2.63001 -0.00002 -0.00004 -0.00005 -0.00009 2.62992 R24 2.05266 0.00003 -0.00001 0.00005 0.00004 2.05270 R25 2.64231 -0.00004 0.00016 -0.00020 -0.00004 2.64226 R26 2.05417 -0.00002 0.00001 -0.00006 -0.00005 2.05411 R27 2.63661 -0.00012 0.00003 -0.00037 -0.00034 2.63627 R28 2.05340 0.00000 0.00001 -0.00001 0.00001 2.05340 R29 2.63434 0.00002 0.00009 0.00001 0.00010 2.63444 R30 2.05395 -0.00001 0.00000 -0.00004 -0.00004 2.05391 R31 2.05552 -0.00000 0.00001 -0.00002 -0.00000 2.05551 A1 2.22365 -0.00001 0.00017 0.00008 0.00025 2.22390 A2 2.05287 0.00005 -0.00009 0.00027 0.00019 2.05305 A3 2.00667 -0.00004 -0.00009 -0.00035 -0.00043 2.00624 A4 2.16978 -0.00000 -0.00003 -0.00038 -0.00043 2.16936 A5 2.08759 0.00019 0.00036 -0.00036 -0.00001 2.08757 A6 2.01905 0.00006 0.00010 0.00069 0.00077 2.01982 A7 2.16945 0.00005 0.00001 -0.00020 -0.00021 2.16924 A8 2.01908 0.00003 0.00018 0.00046 0.00063 2.01971 A9 2.08802 0.00016 0.00025 -0.00044 -0.00020 2.08782 A10 2.22425 -0.00002 -0.00007 0.00020 0.00013 2.22437 A11 2.05267 0.00003 0.00006 0.00010 0.00016 2.05283 A12 2.00627 -0.00002 0.00001 -0.00030 -0.00029 2.00598 A13 2.07220 0.00006 0.00000 0.00008 0.00008 2.07228 A14 2.15357 -0.00002 -0.00007 0.00016 0.00010 2.15366 A15 2.05742 -0.00004 0.00007 -0.00024 -0.00017 2.05724 A16 2.11670 0.00004 -0.00000 0.00019 0.00018 2.11688 A17 2.07716 0.00000 0.00015 -0.00005 0.00009 2.07725 A18 2.08932 -0.00004 -0.00015 -0.00012 -0.00027 2.08905 A19 2.09556 0.00000 -0.00006 0.00003 -0.00002 2.09554 A20 2.09033 -0.00002 -0.00011 -0.00003 -0.00014 2.09020 A21 2.09729 0.00002 0.00017 -0.00001 0.00016 2.09745 A22 2.08440 -0.00002 0.00005 -0.00017 -0.00011 2.08429 A23 2.09988 0.00005 0.00011 0.00023 0.00034 2.10022 A24 2.09889 -0.00003 -0.00016 -0.00007 -0.00023 2.09866 A25 2.10190 0.00003 -0.00002 0.00015 0.00013 2.10203 A26 2.09441 -0.00005 -0.00008 -0.00028 -0.00035 2.09406 A27 2.08686 0.00003 0.00010 0.00012 0.00022 2.08709 A28 2.11035 0.00000 -0.00004 0.00004 0.00000 2.11035 A29 2.09177 -0.00002 0.00001 -0.00005 -0.00004 2.09172 A30 2.08102 0.00002 0.00004 0.00000 0.00004 2.08106 A31 2.15322 -0.00002 0.00012 0.00004 0.00016 2.15338 A32 2.07251 0.00004 -0.00010 0.00005 -0.00005 2.07247 A33 2.05746 -0.00002 -0.00002 -0.00010 -0.00012 2.05734 A34 2.11031 0.00000 -0.00000 0.00001 0.00001 2.11032 A35 2.09163 -0.00002 0.00005 -0.00006 -0.00002 2.09161 A36 2.08119 0.00002 -0.00004 0.00004 0.00001 2.08120 A37 2.10189 0.00002 -0.00000 0.00011 0.00010 2.10199 A38 2.08694 0.00002 0.00008 0.00008 0.00016 2.08711 A39 2.09434 -0.00004 -0.00008 -0.00019 -0.00027 2.09407 A40 2.08442 -0.00002 0.00002 -0.00013 -0.00010 2.08432 A41 2.09889 -0.00003 -0.00013 -0.00010 -0.00024 2.09865 A42 2.09986 0.00005 0.00011 0.00024 0.00035 2.10021 A43 2.09558 -0.00000 -0.00005 0.00003 -0.00002 2.09556 A44 2.09729 0.00002 0.00012 0.00003 0.00015 2.09744 A45 2.09031 -0.00002 -0.00007 -0.00005 -0.00013 2.09018 A46 2.11666 0.00002 0.00005 0.00009 0.00014 2.11680 A47 2.07713 0.00002 0.00011 0.00004 0.00015 2.07728 A48 2.08938 -0.00004 -0.00016 -0.00012 -0.00028 2.08909 D1 3.08942 0.00117 0.00137 0.00026 0.00162 3.09104 D2 0.07811 -0.00117 -0.00243 0.00072 -0.00171 0.07641 D3 -0.05161 0.00114 0.00186 -0.00185 0.00001 -0.05160 D4 -3.06292 -0.00119 -0.00193 -0.00138 -0.00332 -3.06624 D5 0.13780 -0.00003 -0.00092 -0.00805 -0.00897 0.12882 D6 -3.00396 -0.00003 -0.00090 -0.00778 -0.00869 -3.01264 D7 -3.00434 -0.00001 -0.00141 -0.00599 -0.00740 -3.01174 D8 0.13709 -0.00000 -0.00139 -0.00572 -0.00711 0.12998 D9 1.46608 -0.00455 -0.00000 0.00000 -0.00000 1.46608 D10 -1.79997 -0.00232 0.00375 -0.00167 0.00207 -1.79789 D11 -1.80118 -0.00229 0.00368 -0.00052 0.00316 -1.79802 D12 1.21596 -0.00006 0.00743 -0.00219 0.00524 1.22120 D13 3.09013 0.00115 0.00166 -0.00122 0.00044 3.09057 D14 -0.05331 0.00116 0.00189 -0.00093 0.00096 -0.05235 D15 0.07760 -0.00116 -0.00222 0.00045 -0.00177 0.07583 D16 -3.06585 -0.00115 -0.00199 0.00074 -0.00125 -3.06709 D17 -3.01597 -0.00000 -0.00174 -0.00195 -0.00369 -3.01966 D18 0.12501 0.00000 -0.00169 -0.00153 -0.00323 0.12178 D19 0.12743 -0.00002 -0.00196 -0.00223 -0.00420 0.12324 D20 -3.01477 -0.00001 -0.00192 -0.00182 -0.00374 -3.01851 D21 3.13085 0.00003 -0.00030 0.00235 0.00205 3.13291 D22 -0.00537 -0.00001 0.00026 -0.00034 -0.00008 -0.00545 D23 -0.01016 0.00002 -0.00034 0.00196 0.00162 -0.00854 D24 3.13680 -0.00001 0.00022 -0.00073 -0.00052 3.13628 D25 -3.13138 -0.00001 0.00001 -0.00116 -0.00116 -3.13254 D26 0.02043 -0.00000 -0.00032 -0.00054 -0.00086 0.01956 D27 0.00960 -0.00001 0.00005 -0.00075 -0.00070 0.00890 D28 -3.12178 0.00001 -0.00028 -0.00013 -0.00040 -3.12218 D29 0.00467 -0.00003 0.00056 -0.00253 -0.00197 0.00270 D30 -3.13893 -0.00001 0.00012 -0.00106 -0.00094 -3.13987 D31 3.14086 0.00000 -0.00000 0.00018 0.00018 3.14104 D32 -0.00274 0.00002 -0.00045 0.00165 0.00120 -0.00153 D33 0.00164 0.00003 -0.00047 0.00183 0.00135 0.00299 D34 3.13839 0.00002 -0.00057 0.00176 0.00118 3.13957 D35 -3.13794 0.00001 -0.00003 0.00035 0.00033 -3.13761 D36 -0.00119 0.00000 -0.00012 0.00028 0.00016 -0.00103 D37 -0.00216 -0.00001 0.00019 -0.00064 -0.00045 -0.00261 D38 3.13407 -0.00001 0.00008 -0.00041 -0.00033 3.13374 D39 -3.13891 -0.00001 0.00028 -0.00056 -0.00028 -3.13920 D40 -0.00268 -0.00001 0.00017 -0.00033 -0.00016 -0.00284 D41 -0.00360 -0.00000 0.00003 0.00011 0.00013 -0.00347 D42 3.12784 -0.00001 0.00035 -0.00051 -0.00016 3.12768 D43 -3.13986 -0.00000 0.00013 -0.00012 0.00001 -3.13984 D44 -0.00842 -0.00001 0.00046 -0.00073 -0.00028 -0.00870 D45 -3.13141 0.00000 -0.00031 -0.00005 -0.00037 -3.13177 D46 0.02148 0.00000 -0.00079 0.00018 -0.00060 0.02087 D47 0.01034 -0.00000 -0.00033 -0.00032 -0.00065 0.00970 D48 -3.11995 -0.00000 -0.00080 -0.00009 -0.00089 -3.12084 D49 3.13092 0.00001 0.00002 0.00113 0.00115 3.13206 D50 -0.00562 -0.00001 0.00022 -0.00031 -0.00009 -0.00571 D51 -0.01083 0.00002 0.00003 0.00138 0.00142 -0.00941 D52 3.13582 0.00000 0.00023 -0.00005 0.00018 3.13600 D53 -0.00315 -0.00002 0.00047 -0.00144 -0.00097 -0.00412 D54 -3.13991 0.00000 -0.00002 0.00012 0.00010 -3.13981 D55 3.12721 -0.00002 0.00094 -0.00167 -0.00073 3.12648 D56 -0.00954 -0.00000 0.00045 -0.00011 0.00033 -0.00921 D57 -0.00389 0.00003 -0.00030 0.00213 0.00183 -0.00206 D58 -3.13918 0.00001 -0.00002 0.00030 0.00027 -3.13890 D59 3.13284 0.00001 0.00019 0.00057 0.00076 3.13361 D60 -0.00244 -0.00002 0.00047 -0.00126 -0.00079 -0.00323 D61 0.00344 -0.00002 0.00001 -0.00108 -0.00107 0.00237 D62 -3.13641 -0.00002 0.00029 -0.00167 -0.00139 -3.13780 D63 3.13872 0.00001 -0.00027 0.00076 0.00049 3.13921 D64 -0.00113 0.00000 0.00001 0.00016 0.00017 -0.00096 D65 0.00407 -0.00001 0.00012 -0.00069 -0.00057 0.00350 D66 3.14057 0.00001 -0.00007 0.00075 0.00068 3.14125 D67 -3.13926 -0.00000 -0.00015 -0.00010 -0.00025 -3.13951 D68 -0.00276 0.00002 -0.00035 0.00135 0.00100 -0.00176 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.021280 0.001800 NO RMS Displacement 0.006805 0.001200 NO Predicted change in Energy=-1.231937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215081 -0.425901 -0.009991 2 6 0 0.143395 0.146367 1.151712 3 6 0 1.398146 -0.152191 1.875502 4 6 0 2.581834 0.424965 1.608396 5 6 0 3.854612 0.225804 2.318658 6 6 0 4.952251 1.036057 1.978821 7 6 0 6.180142 0.899910 2.624750 8 6 0 6.339958 -0.056383 3.627802 9 6 0 5.260970 -0.875507 3.974042 10 6 0 4.036028 -0.738549 3.327866 11 1 0 3.214727 -1.393944 3.603263 12 1 0 5.377510 -1.628569 4.749194 13 1 0 7.295638 -0.167516 4.132830 14 1 0 7.011763 1.540605 2.343265 15 1 0 4.834207 1.784026 1.197945 16 1 0 2.626322 1.123422 0.772799 17 6 0 -1.466865 -0.225640 -0.756325 18 6 0 -2.429749 0.740420 -0.408591 19 6 0 -3.602722 0.878030 -1.144804 20 6 0 -3.844665 0.058368 -2.251445 21 6 0 -2.897823 -0.899559 -2.614828 22 6 0 -1.723550 -1.036307 -1.876009 23 1 0 -0.989535 -1.785405 -2.164510 24 1 0 -3.071764 -1.540795 -3.474990 25 1 0 -4.760429 0.170174 -2.825558 26 1 0 -4.330875 1.632428 -0.858059 27 1 0 -2.255129 1.396903 0.439032 28 1 0 0.488011 -1.120603 -0.469434 29 1 0 -0.564227 0.792167 1.676082 30 1 0 1.299239 -0.802776 2.747088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343708 0.000000 3 C 2.496498 1.478988 0.000000 4 C 3.341539 2.496429 1.343716 0.000000 5 C 4.733891 3.891170 2.524578 1.471089 0.000000 6 C 5.726606 4.959914 3.748903 2.475788 1.405991 7 C 7.042621 6.259391 4.953360 3.769134 2.440533 8 C 7.505905 6.676041 5.244163 4.293390 2.823195 9 C 6.786883 5.932903 4.455161 3.803324 2.435368 10 C 5.413960 4.546571 3.067833 2.534763 1.407618 11 H 5.075065 4.220869 2.797691 2.772811 2.164080 12 H 7.441325 6.594560 5.125733 4.679468 3.415467 13 H 8.581412 7.755009 6.314759 5.379940 3.909805 14 H 7.850620 7.109020 5.881927 4.626981 3.420074 15 H 5.642534 4.968680 4.001817 2.662461 2.154915 16 H 3.329675 2.695021 2.086039 1.089973 2.168893 17 C 1.471082 2.524269 3.891040 4.733620 6.162584 18 C 2.534550 3.067331 4.546055 5.411443 6.869929 19 C 3.803176 4.454516 5.932308 6.784844 8.248200 20 C 4.293311 5.243458 6.675559 7.505509 8.955041 21 C 3.769169 4.952756 6.259151 7.043907 8.438075 22 C 2.475904 3.748507 4.959888 5.728240 7.092536 23 H 2.662702 4.001575 4.968914 5.645816 6.899966 24 H 4.627077 5.881338 7.108873 7.852910 9.201191 25 H 5.379862 6.314011 7.754478 8.581007 10.034191 26 H 4.679285 5.125101 6.593853 7.438207 8.892263 27 H 2.772370 2.797262 4.220136 5.070334 6.498724 28 H 1.089970 2.086166 2.695346 3.330203 4.573869 29 H 2.109132 1.092132 2.186890 3.168142 4.501091 30 H 3.168072 2.186795 1.092110 2.109270 2.787734 6 7 8 9 10 6 C 0.000000 7 C 1.394086 0.000000 8 C 2.416256 1.395045 0.000000 9 C 2.780339 2.411964 1.398235 0.000000 10 C 2.410107 2.788574 2.421447 1.391683 0.000000 11 H 3.400398 3.874654 3.399521 2.143213 1.086242 12 H 3.867304 3.398630 2.157683 1.086989 2.147529 13 H 3.402911 2.158248 1.086613 2.160172 3.405746 14 H 2.151506 1.086884 2.156786 3.400339 3.875433 15 H 1.087731 2.151505 3.399793 3.868068 3.396621 16 H 2.621463 4.013641 4.830535 4.602720 3.461585 17 C 7.090695 8.436542 8.955205 8.249997 6.872083 18 C 7.764088 9.129996 9.686853 8.998102 7.612801 19 C 9.108763 10.484009 11.068323 10.384724 8.998255 20 C 9.810034 11.179545 11.760326 11.069842 9.688608 21 C 9.299026 10.634882 11.181144 10.487120 9.133446 22 C 7.982527 9.299147 9.811848 9.112216 7.767994 23 H 7.773845 9.030626 9.500625 8.807868 7.517871 24 H 10.038378 11.347318 11.884176 11.196657 9.871330 25 H 10.870509 12.244773 12.841954 12.155510 10.773489 26 H 9.725224 11.097208 11.697936 11.029162 9.651351 27 H 7.378854 8.728010 9.282016 8.611148 7.244596 28 H 5.529428 6.786516 7.222547 6.525771 5.210938 29 H 5.530160 6.811615 7.224751 6.480330 5.121897 30 H 4.161254 5.170814 5.171229 4.148013 2.798471 11 12 13 14 15 11 H 0.000000 12 H 2.458829 0.000000 13 H 4.293997 2.488734 0.000000 14 H 4.961518 4.301505 2.490141 0.000000 15 H 4.302064 4.955032 4.298919 2.472400 0.000000 16 H 3.833389 5.563650 5.895663 4.676804 2.343481 17 C 6.502941 8.895190 10.034375 9.198598 6.896480 18 C 7.246419 9.652365 10.771816 9.866872 7.512332 19 C 8.612990 11.030268 12.154046 11.192539 8.802902 20 C 9.285571 11.700565 12.841976 11.881516 9.497316 21 C 8.733403 11.101415 12.246364 11.346232 9.029018 22 C 7.384911 9.729807 10.872291 10.037353 7.772236 23 H 7.148165 9.400168 10.531769 9.767454 7.613338 24 H 9.468009 11.791316 12.932434 12.042618 9.767043 25 H 10.362399 12.782415 13.924150 12.929784 10.528539 26 H 9.273534 11.675964 12.779851 11.786109 9.394087 27 H 6.908003 9.272980 10.358991 9.461609 7.140343 28 H 4.908824 7.169331 8.272424 7.586346 5.486934 29 H 4.772169 7.113945 8.290602 7.642050 5.509582 30 H 2.179818 4.617646 6.187135 6.187684 4.646222 16 17 18 19 20 16 H 0.000000 17 C 4.573004 0.000000 18 C 5.206364 1.407600 0.000000 19 C 6.522147 2.435341 1.391693 0.000000 20 C 7.221778 2.823115 2.421424 1.398226 0.000000 21 C 6.788568 2.440459 2.788567 2.411986 1.395056 22 C 5.531908 1.405973 2.410144 2.780401 2.416277 23 H 5.492129 2.154923 3.396654 3.868130 3.399827 24 H 7.590122 3.420011 3.875426 3.400353 2.156794 25 H 8.271695 3.909726 3.405727 2.160157 1.086614 26 H 7.163894 3.415454 2.147552 1.086990 2.157682 27 H 4.900485 2.163997 1.086244 2.143308 3.399554 28 H 3.339336 2.169056 3.461276 4.602690 4.830903 29 H 3.332455 2.786986 2.797983 4.146953 5.169642 30 H 3.060915 4.500924 5.122999 6.480829 7.224033 21 22 23 24 25 21 C 0.000000 22 C 1.394084 0.000000 23 H 2.151528 1.087731 0.000000 24 H 1.086884 2.151494 2.472422 0.000000 25 H 2.158248 3.402921 4.298943 2.490134 0.000000 26 H 3.398652 3.867365 4.955093 4.301515 2.488725 27 H 3.874642 3.400368 4.302004 4.961505 4.294058 28 H 4.014405 2.622320 2.344864 4.677812 5.896062 29 H 5.169092 4.159892 4.644880 6.185790 6.185446 30 H 6.809907 5.528546 5.507072 7.639672 8.289788 26 27 28 29 30 26 H 0.000000 27 H 2.458992 0.000000 28 H 5.563441 3.832488 0.000000 29 H 4.616876 2.180630 3.060904 0.000000 30 H 7.115159 4.774855 3.332434 2.676454 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4050668 0.1446787 0.1445803 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7065772889 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000249 -0.000042 0.000390 Rot= 1.000000 -0.000042 -0.000008 -0.000026 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102685847 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002020874 0.003194822 -0.002174376 2 6 -0.002561814 -0.006363719 0.001850706 3 6 -0.000344948 0.006347840 0.003190035 4 6 0.000876962 -0.003150629 -0.002838167 5 6 0.000002150 0.000022443 -0.000018990 6 6 0.000010104 -0.000048467 -0.000043539 7 6 -0.000005978 0.000035987 0.000041124 8 6 0.000026206 -0.000004511 -0.000031026 9 6 -0.000034218 -0.000004709 0.000010699 10 6 0.000015079 -0.000007290 0.000011295 11 1 -0.000007413 -0.000008188 -0.000003720 12 1 -0.000000739 0.000003286 0.000006451 13 1 -0.000005094 -0.000009587 0.000004152 14 1 -0.000007032 0.000009413 -0.000007137 15 1 0.000004015 0.000006212 0.000001503 16 1 0.000013704 0.000010856 0.000002605 17 6 0.000026178 -0.000018930 -0.000009220 18 6 -0.000030959 -0.000008116 -0.000008260 19 6 0.000033753 0.000046858 0.000000669 20 6 -0.000018131 -0.000043277 -0.000001234 21 6 -0.000006373 0.000004096 -0.000010736 22 6 0.000007891 0.000015650 -0.000006147 23 1 -0.000005609 -0.000009119 0.000000578 24 1 0.000010621 -0.000004785 -0.000001542 25 1 -0.000002304 0.000007119 0.000007875 26 1 -0.000003774 -0.000001558 0.000002204 27 1 -0.000008855 -0.000002948 0.000012718 28 1 -0.000011495 -0.000016076 -0.000005610 29 1 -0.000022504 -0.000012100 -0.000008547 30 1 0.000029705 0.000009425 0.000025637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006363719 RMS 0.001242171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004489650 RMS 0.000528177 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 8 out of 31 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= -1.27D-06 DEPred=-1.23D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 1.5579D+00 6.1571D-02 Trust test= 1.03D+00 RLast= 2.05D-02 DXMaxT set to 9.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00158 0.00259 0.01023 0.01545 0.01678 Eigenvalues --- 0.01749 0.01759 0.01760 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01774 0.01776 Eigenvalues --- 0.01799 0.01836 0.02043 0.02084 0.02258 Eigenvalues --- 0.02418 0.02458 0.02528 0.02657 0.02807 Eigenvalues --- 0.03306 0.12269 0.13489 0.14317 0.15680 Eigenvalues --- 0.15933 0.15963 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16012 0.16043 0.16148 Eigenvalues --- 0.18433 0.20607 0.21807 0.21981 0.21999 Eigenvalues --- 0.22008 0.22239 0.22522 0.22819 0.23738 Eigenvalues --- 0.25291 0.26154 0.30163 0.30494 0.32594 Eigenvalues --- 0.34203 0.34796 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34818 0.34828 0.34832 Eigenvalues --- 0.34851 0.34912 0.34974 0.35082 0.35219 Eigenvalues --- 0.38229 0.38342 0.38967 0.39578 0.41682 Eigenvalues --- 0.41787 0.41796 0.41924 0.42100 0.43125 Eigenvalues --- 0.49160 0.62624 0.649951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.43362876D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48722 -0.49825 0.01102 Iteration 1 RMS(Cart)= 0.00418267 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53924 0.00001 -0.00015 0.00015 0.00000 2.53924 R2 2.77994 0.00000 0.00003 0.00001 0.00003 2.77998 R3 2.05975 0.00001 0.00008 -0.00004 0.00004 2.05978 R4 2.79488 0.00001 0.00026 -0.00021 0.00005 2.79493 R5 2.06383 0.00000 -0.00000 -0.00000 -0.00000 2.06383 R6 2.53926 0.00000 -0.00012 0.00011 -0.00001 2.53925 R7 2.06379 0.00001 -0.00003 0.00005 0.00002 2.06381 R8 2.77996 -0.00002 0.00023 -0.00021 0.00001 2.77997 R9 2.05975 0.00001 0.00007 -0.00004 0.00004 2.05979 R10 2.65694 -0.00000 -0.00011 0.00004 -0.00007 2.65687 R11 2.66001 0.00001 -0.00006 0.00010 0.00004 2.66005 R12 2.63444 0.00000 0.00009 -0.00004 0.00005 2.63449 R13 2.05551 0.00000 -0.00000 0.00001 0.00001 2.05552 R14 2.63625 0.00001 -0.00019 0.00013 -0.00006 2.63619 R15 2.05391 0.00000 -0.00002 0.00002 -0.00000 2.05391 R16 2.64228 0.00002 -0.00003 0.00010 0.00007 2.64235 R17 2.05340 -0.00000 0.00001 -0.00001 -0.00000 2.05340 R18 2.62990 -0.00002 0.00000 -0.00007 -0.00007 2.62983 R19 2.05411 0.00000 -0.00003 0.00002 -0.00000 2.05411 R20 2.05270 0.00001 -0.00001 0.00002 0.00001 2.05271 R21 2.65998 0.00002 -0.00010 0.00016 0.00006 2.66003 R22 2.65690 0.00001 -0.00012 0.00008 -0.00004 2.65686 R23 2.62992 -0.00001 -0.00004 -0.00004 -0.00008 2.62984 R24 2.05270 0.00001 0.00002 -0.00001 0.00001 2.05271 R25 2.64226 0.00002 -0.00003 0.00010 0.00007 2.64233 R26 2.05411 0.00000 -0.00003 0.00002 -0.00000 2.05411 R27 2.63627 0.00001 -0.00017 0.00010 -0.00007 2.63621 R28 2.05340 -0.00000 0.00000 -0.00001 -0.00000 2.05340 R29 2.63444 0.00000 0.00004 -0.00000 0.00004 2.63448 R30 2.05391 0.00000 -0.00002 0.00002 -0.00000 2.05391 R31 2.05551 0.00000 -0.00000 0.00001 0.00001 2.05552 A1 2.22390 0.00003 0.00011 0.00020 0.00031 2.22421 A2 2.05305 0.00000 0.00010 -0.00012 -0.00002 2.05303 A3 2.00624 -0.00003 -0.00020 -0.00008 -0.00029 2.00595 A4 2.16936 0.00004 -0.00020 -0.00005 -0.00025 2.16911 A5 2.08757 0.00023 -0.00003 0.00000 -0.00003 2.08754 A6 2.01982 -0.00003 0.00037 -0.00008 0.00029 2.02011 A7 2.16924 0.00005 -0.00010 -0.00004 -0.00015 2.16910 A8 2.01971 -0.00002 0.00029 0.00005 0.00035 2.02005 A9 2.08782 0.00021 -0.00012 -0.00006 -0.00018 2.08764 A10 2.22437 -0.00002 0.00007 -0.00003 0.00003 2.22441 A11 2.05283 0.00003 0.00007 0.00004 0.00011 2.05294 A12 2.00598 -0.00001 -0.00014 -0.00001 -0.00015 2.00583 A13 2.07228 0.00002 0.00004 -0.00001 0.00003 2.07231 A14 2.15366 -0.00003 0.00005 -0.00006 -0.00001 2.15365 A15 2.05724 0.00001 -0.00009 0.00007 -0.00002 2.05722 A16 2.11688 -0.00000 0.00009 -0.00005 0.00004 2.11692 A17 2.07725 0.00001 0.00003 0.00002 0.00006 2.07730 A18 2.08905 -0.00001 -0.00012 0.00002 -0.00010 2.08896 A19 2.09554 -0.00000 -0.00001 -0.00001 -0.00002 2.09552 A20 2.09020 -0.00001 -0.00006 -0.00005 -0.00011 2.09009 A21 2.09745 0.00002 0.00007 0.00007 0.00013 2.09758 A22 2.08429 0.00000 -0.00006 0.00005 -0.00001 2.08428 A23 2.10022 0.00001 0.00016 -0.00002 0.00014 2.10037 A24 2.09866 -0.00001 -0.00010 -0.00003 -0.00013 2.09853 A25 2.10203 -0.00000 0.00006 -0.00005 0.00002 2.10204 A26 2.09406 0.00000 -0.00017 0.00009 -0.00008 2.09399 A27 2.08709 0.00000 0.00010 -0.00004 0.00006 2.08715 A28 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A29 2.09172 -0.00000 -0.00002 0.00002 0.00000 2.09172 A30 2.08106 0.00000 0.00002 -0.00001 0.00000 2.08106 A31 2.15338 0.00001 0.00007 0.00009 0.00016 2.15354 A32 2.07247 0.00000 -0.00002 -0.00006 -0.00008 2.07239 A33 2.05734 -0.00001 -0.00006 -0.00003 -0.00008 2.05725 A34 2.11032 0.00001 0.00001 0.00003 0.00003 2.11036 A35 2.09161 0.00000 -0.00001 0.00006 0.00005 2.09167 A36 2.08120 -0.00001 0.00001 -0.00009 -0.00008 2.08112 A37 2.10199 -0.00000 0.00005 -0.00003 0.00003 2.10202 A38 2.08711 0.00000 0.00007 -0.00003 0.00004 2.08715 A39 2.09407 -0.00000 -0.00013 0.00006 -0.00007 2.09401 A40 2.08432 -0.00000 -0.00005 0.00002 -0.00003 2.08429 A41 2.09865 -0.00001 -0.00011 -0.00001 -0.00012 2.09853 A42 2.10021 0.00001 0.00016 -0.00001 0.00015 2.10036 A43 2.09556 -0.00000 -0.00001 -0.00001 -0.00002 2.09554 A44 2.09744 0.00001 0.00006 0.00005 0.00011 2.09756 A45 2.09018 -0.00001 -0.00006 -0.00004 -0.00010 2.09009 A46 2.11680 0.00001 0.00006 0.00001 0.00008 2.11688 A47 2.07728 0.00000 0.00006 -0.00003 0.00004 2.07732 A48 2.08909 -0.00001 -0.00013 0.00001 -0.00012 2.08898 D1 3.09104 0.00113 0.00069 -0.00081 -0.00012 3.09092 D2 0.07641 -0.00113 -0.00065 0.00046 -0.00018 0.07622 D3 -0.05160 0.00113 -0.00013 -0.00026 -0.00039 -0.05199 D4 -3.06624 -0.00113 -0.00147 0.00102 -0.00045 -3.06669 D5 0.12882 -0.00001 -0.00430 -0.00098 -0.00529 0.12354 D6 -3.01264 -0.00001 -0.00416 -0.00091 -0.00508 -3.01772 D7 -3.01174 -0.00001 -0.00350 -0.00152 -0.00502 -3.01676 D8 0.12998 -0.00001 -0.00336 -0.00145 -0.00481 0.12517 D9 1.46608 -0.00449 -0.00000 0.00000 -0.00000 1.46608 D10 -1.79789 -0.00229 0.00073 -0.00052 0.00021 -1.79768 D11 -1.79802 -0.00229 0.00126 -0.00123 0.00004 -1.79798 D12 1.22120 -0.00009 0.00199 -0.00174 0.00025 1.22145 D13 3.09057 0.00114 0.00009 0.00030 0.00039 3.09096 D14 -0.05235 0.00114 0.00033 -0.00035 -0.00003 -0.05238 D15 0.07583 -0.00112 -0.00069 0.00083 0.00014 0.07597 D16 -3.06709 -0.00113 -0.00046 0.00017 -0.00028 -3.06738 D17 -3.01966 -0.00001 -0.00167 -0.00072 -0.00238 -3.02204 D18 0.12178 -0.00001 -0.00144 -0.00106 -0.00251 0.11928 D19 0.12324 -0.00000 -0.00190 -0.00007 -0.00197 0.12126 D20 -3.01851 -0.00000 -0.00168 -0.00042 -0.00210 -3.02060 D21 3.13291 -0.00002 0.00102 -0.00153 -0.00051 3.13240 D22 -0.00545 0.00000 -0.00006 0.00013 0.00007 -0.00539 D23 -0.00854 -0.00001 0.00081 -0.00120 -0.00039 -0.00893 D24 3.13628 0.00000 -0.00027 0.00045 0.00018 3.13647 D25 -3.13254 0.00001 -0.00056 0.00074 0.00017 -3.13236 D26 0.01956 0.00001 -0.00040 0.00044 0.00004 0.01960 D27 0.00890 0.00001 -0.00034 0.00040 0.00005 0.00896 D28 -3.12218 0.00000 -0.00018 0.00009 -0.00008 -3.12226 D29 0.00270 0.00002 -0.00100 0.00168 0.00068 0.00338 D30 -3.13987 0.00001 -0.00047 0.00086 0.00039 -3.13948 D31 3.14104 0.00000 0.00009 0.00001 0.00010 3.14114 D32 -0.00153 -0.00001 0.00062 -0.00081 -0.00019 -0.00172 D33 0.00299 -0.00001 0.00070 -0.00131 -0.00062 0.00238 D34 3.13957 -0.00001 0.00062 -0.00083 -0.00021 3.13937 D35 -3.13761 -0.00001 0.00016 -0.00049 -0.00033 -3.13794 D36 -0.00103 0.00000 0.00008 -0.00000 0.00008 -0.00095 D37 -0.00261 0.00001 -0.00023 0.00052 0.00028 -0.00233 D38 3.13374 0.00001 -0.00017 0.00057 0.00041 3.13415 D39 -3.13920 -0.00000 -0.00016 0.00003 -0.00013 -3.13932 D40 -0.00284 -0.00000 -0.00009 0.00009 -0.00000 -0.00285 D41 -0.00347 -0.00000 0.00006 -0.00007 -0.00000 -0.00347 D42 3.12768 0.00000 -0.00010 0.00024 0.00013 3.12781 D43 -3.13984 -0.00000 -0.00000 -0.00012 -0.00013 -3.13997 D44 -0.00870 -0.00000 -0.00017 0.00018 0.00001 -0.00869 D45 -3.13177 -0.00000 -0.00015 -0.00008 -0.00024 -3.13201 D46 0.02087 -0.00000 -0.00024 -0.00037 -0.00060 0.02027 D47 0.00970 -0.00000 -0.00029 -0.00016 -0.00045 0.00925 D48 -3.12084 -0.00001 -0.00037 -0.00044 -0.00081 -3.12165 D49 3.13206 -0.00000 0.00056 -0.00050 0.00006 3.13212 D50 -0.00571 0.00000 -0.00006 0.00022 0.00016 -0.00556 D51 -0.00941 -0.00000 0.00069 -0.00043 0.00026 -0.00916 D52 3.13600 0.00000 0.00007 0.00028 0.00035 3.13635 D53 -0.00412 0.00001 -0.00051 0.00109 0.00059 -0.00353 D54 -3.13981 -0.00000 0.00005 -0.00017 -0.00012 -3.13993 D55 3.12648 0.00001 -0.00043 0.00138 0.00095 3.12743 D56 -0.00921 0.00000 0.00013 0.00011 0.00024 -0.00897 D57 -0.00206 -0.00001 0.00091 -0.00143 -0.00052 -0.00258 D58 -3.13890 -0.00001 0.00014 -0.00055 -0.00041 -3.13932 D59 3.13361 0.00000 0.00036 -0.00017 0.00019 3.13380 D60 -0.00323 0.00001 -0.00042 0.00072 0.00030 -0.00294 D61 0.00237 0.00001 -0.00052 0.00085 0.00033 0.00270 D62 -3.13780 0.00001 -0.00070 0.00074 0.00005 -3.13775 D63 3.13921 0.00000 0.00026 -0.00004 0.00022 3.13943 D64 -0.00096 -0.00000 0.00008 -0.00014 -0.00006 -0.00102 D65 0.00350 0.00000 -0.00029 0.00008 -0.00020 0.00330 D66 3.14125 -0.00001 0.00034 -0.00064 -0.00030 3.14095 D67 -3.13951 0.00000 -0.00011 0.00019 0.00008 -3.13943 D68 -0.00176 -0.00000 0.00051 -0.00053 -0.00002 -0.00178 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011598 0.001800 NO RMS Displacement 0.004182 0.001200 NO Predicted change in Energy=-2.045533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215646 -0.425208 -0.008647 2 6 0 0.143074 0.148043 1.152496 3 6 0 1.397686 -0.150793 1.876466 4 6 0 2.581696 0.425332 1.608584 5 6 0 3.854612 0.225704 2.318482 6 6 0 4.953508 1.032958 1.975738 7 6 0 6.181457 0.896669 2.621580 8 6 0 6.340247 -0.057346 3.626916 9 6 0 5.259953 -0.873576 3.976057 10 6 0 4.034904 -0.736200 3.330256 11 1 0 3.212548 -1.389272 3.608041 12 1 0 5.375634 -1.624607 4.753305 13 1 0 7.295935 -0.168839 4.131846 14 1 0 7.013891 1.535357 2.337946 15 1 0 4.836372 1.779123 1.192998 16 1 0 2.626605 1.122971 0.772302 17 6 0 -1.467165 -0.225338 -0.755567 18 6 0 -2.432786 0.737267 -0.405723 19 6 0 -3.605126 0.874683 -1.142901 20 6 0 -3.844130 0.057822 -2.252293 21 6 0 -2.894654 -0.896651 -2.617746 22 6 0 -1.720872 -1.033042 -1.878039 23 1 0 -0.984960 -1.779682 -2.168088 24 1 0 -3.066135 -1.535702 -3.480024 25 1 0 -4.759655 0.169333 -2.826839 26 1 0 -4.335478 1.626290 -0.854426 27 1 0 -2.260991 1.391030 0.444582 28 1 0 0.487244 -1.120547 -0.467479 29 1 0 -0.564197 0.794868 1.676071 30 1 0 1.298768 -0.800649 2.748606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343708 0.000000 3 C 2.496356 1.479015 0.000000 4 C 3.341254 2.496353 1.343712 0.000000 5 C 4.733521 3.891153 2.524602 1.471096 0.000000 6 C 5.725748 4.959947 3.748999 2.475783 1.405953 7 C 7.041903 6.259450 4.953468 3.769165 2.440547 8 C 7.505490 6.676068 5.244208 4.293407 2.823207 9 C 6.786832 5.932845 4.455088 3.803308 2.435355 10 C 5.414071 4.546521 3.067756 2.534783 1.407640 11 H 5.075664 4.220747 2.797482 2.772831 2.164106 12 H 7.441584 6.594528 5.125662 4.679489 3.415482 13 H 8.580983 7.755021 6.314778 5.379958 3.909815 14 H 7.849619 7.109012 5.881992 4.626929 3.420031 15 H 5.641446 4.968813 4.002032 2.662522 2.154919 16 H 3.329435 2.694987 2.086120 1.089992 2.168816 17 C 1.471100 2.524478 3.891082 4.733482 6.162348 18 C 2.534704 3.067619 4.546377 5.412925 6.871271 19 C 3.803265 4.454870 5.932647 6.785968 8.249245 20 C 4.293385 5.243904 6.675837 7.505510 8.954932 21 C 3.769182 4.953171 6.259266 7.042720 8.436742 22 C 2.475842 3.748787 4.959846 5.726734 7.090928 23 H 2.662635 4.001857 4.968772 5.643259 6.897271 24 H 4.626979 5.881689 7.108843 7.850961 9.199020 25 H 5.379935 6.314453 7.754766 8.581023 10.034098 26 H 4.679422 5.125464 6.594312 7.440162 8.894187 27 H 2.772647 2.797443 4.220595 5.073371 6.501545 28 H 1.089990 2.086167 2.695070 3.329640 4.573088 29 H 2.109111 1.092130 2.187103 3.168242 4.501391 30 H 3.168100 2.187056 1.092120 2.109167 2.787606 6 7 8 9 10 6 C 0.000000 7 C 1.394111 0.000000 8 C 2.416236 1.395012 0.000000 9 C 2.780298 2.411959 1.398273 0.000000 10 C 2.410077 2.788580 2.421458 1.391646 0.000000 11 H 3.400375 3.874669 3.399542 2.143186 1.086249 12 H 3.867262 3.398593 2.157669 1.086988 2.147532 13 H 3.402952 2.158302 1.086612 2.160127 3.405697 14 H 2.151459 1.086883 2.156836 3.400392 3.875437 15 H 1.087734 2.151472 3.399738 3.868030 3.396627 16 H 2.621228 4.013479 4.830435 4.602691 3.461640 17 C 7.090020 8.435962 8.954890 8.250006 6.872240 18 C 7.766346 9.132095 9.688121 8.998502 7.613123 19 C 9.110498 10.485658 11.069340 10.385075 8.998563 20 C 9.809464 11.179030 11.760098 11.069967 9.688885 21 C 9.296081 10.632136 11.179607 10.486962 9.133632 22 C 7.979179 9.296084 9.810105 9.111959 7.768102 23 H 7.768375 9.025593 9.497746 8.807411 7.517957 24 H 10.033844 11.343014 11.881673 11.196218 9.871366 25 H 10.869965 12.244274 12.841735 12.155641 10.773768 26 H 9.728675 11.100490 11.699921 11.029741 9.651746 27 H 7.383878 8.732620 9.284737 8.611873 7.245034 28 H 5.527604 6.784947 7.221641 6.525699 5.211180 29 H 5.530964 6.812357 7.225193 6.480306 5.121741 30 H 4.161317 5.170849 5.171115 4.147642 2.798018 11 12 13 14 15 11 H 0.000000 12 H 2.458853 0.000000 13 H 4.293936 2.488580 0.000000 14 H 4.961532 4.301536 2.490363 0.000000 15 H 4.302089 4.954994 4.298935 2.472230 0.000000 16 H 3.833550 5.563697 5.895587 4.676492 2.343200 17 C 6.503501 8.895478 10.034038 9.197727 6.895603 18 C 7.245844 9.652225 10.773048 9.869365 7.515452 19 C 8.612643 11.030220 12.155042 11.194477 8.805301 20 C 9.286242 11.700984 12.841716 11.880658 9.496527 21 C 8.735044 11.102251 12.244787 11.342522 9.024981 22 C 7.386650 9.730626 10.870528 10.033309 7.767688 23 H 7.150885 9.401430 10.528875 9.760914 7.605912 24 H 9.470162 11.792332 12.929864 12.036906 9.760882 25 H 10.363057 12.782836 13.923897 12.928937 10.527784 26 H 9.272535 11.675644 12.781829 11.790151 9.398836 27 H 6.906314 9.272389 10.361657 9.467264 7.147258 28 H 4.910127 7.169868 8.271506 7.584283 5.484539 29 H 4.771455 7.113707 8.291034 7.642894 5.510741 30 H 2.178912 4.617202 6.186966 6.187745 4.646480 16 17 18 19 20 16 H 0.000000 17 C 4.572885 0.000000 18 C 5.209026 1.407630 0.000000 19 C 6.524119 2.435355 1.391653 0.000000 20 C 7.221713 2.823178 2.421437 1.398262 0.000000 21 C 6.786427 2.440511 2.788557 2.411963 1.395020 22 C 5.529309 1.405951 2.410089 2.780334 2.416252 23 H 5.487686 2.154929 3.396639 3.868066 3.399759 24 H 7.586707 3.420004 3.875415 3.400384 2.156830 25 H 8.271644 3.909786 3.405682 2.160117 1.086611 26 H 7.167299 3.415482 2.147541 1.086988 2.157672 27 H 4.905900 2.164062 1.086250 2.143225 3.399545 28 H 3.338757 2.168896 3.461482 4.602677 4.830623 29 H 3.332517 2.787299 2.798001 4.147315 5.170420 30 H 3.060922 4.501178 5.122448 6.480644 7.224637 21 22 23 24 25 21 C 0.000000 22 C 1.394106 0.000000 23 H 2.151480 1.087734 0.000000 24 H 1.086884 2.151454 2.472244 0.000000 25 H 2.158303 3.402959 4.298946 2.490342 0.000000 26 H 3.398603 3.867298 4.955030 4.301533 2.488587 27 H 3.874643 3.400356 4.302059 4.961507 4.293956 28 H 4.013852 2.621663 2.343911 4.676996 5.895789 29 H 5.170022 4.160631 4.645741 6.186806 6.186224 30 H 6.811148 5.529746 5.508884 7.641238 8.290413 26 27 28 29 30 26 H 0.000000 27 H 2.458915 0.000000 28 H 5.563586 3.833102 0.000000 29 H 4.617059 2.179698 3.060907 0.000000 30 H 7.114535 4.773245 3.332283 2.677060 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4043393 0.1446574 0.1446136 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7073946614 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000039 0.000095 0.000048 Rot= 1.000000 -0.000006 -0.000009 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) = -618.102686094 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002012444 0.003166992 -0.002206815 2 6 -0.002582670 -0.006393231 0.001858515 3 6 -0.000330106 0.006382025 0.003188142 4 6 0.000909121 -0.003155974 -0.002862345 5 6 -0.000014931 -0.000004602 -0.000010995 6 6 0.000016224 0.000011325 -0.000002944 7 6 -0.000005501 0.000011533 -0.000013811 8 6 0.000000806 -0.000004342 0.000016319 9 6 0.000002287 -0.000004224 0.000003321 10 6 -0.000002244 -0.000003796 0.000003379 11 1 -0.000002067 -0.000001839 0.000001850 12 1 -0.000004369 -0.000003662 0.000001455 13 1 0.000000518 0.000001078 -0.000002224 14 1 0.000002158 -0.000000540 -0.000003281 15 1 -0.000002018 0.000000538 -0.000001022 16 1 -0.000000344 0.000000334 0.000009701 17 6 0.000016973 -0.000004915 0.000014600 18 6 0.000002421 0.000007424 -0.000000777 19 6 -0.000005801 0.000001732 0.000005945 20 6 -0.000006929 0.000012799 -0.000005855 21 6 0.000002298 -0.000023208 0.000006202 22 6 -0.000000024 -0.000003905 -0.000020008 23 1 0.000002539 0.000000137 0.000000934 24 1 0.000002074 -0.000000213 -0.000003335 25 1 0.000001688 -0.000000714 -0.000002652 26 1 0.000000518 0.000002842 0.000004535 27 1 -0.000004244 0.000000494 0.000003975 28 1 -0.000006795 0.000001156 0.000003824 29 1 -0.000001197 -0.000005972 0.000005107 30 1 -0.000002829 0.000010727 0.000008257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006393231 RMS 0.001246928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004490786 RMS 0.000528191 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 8 out of 31 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= -2.47D-07 DEPred=-2.05D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.14D-02 DXMaxT set to 9.26D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00117 0.00250 0.00989 0.01545 0.01669 Eigenvalues --- 0.01750 0.01756 0.01760 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01774 0.01786 Eigenvalues --- 0.01830 0.01838 0.02040 0.02124 0.02280 Eigenvalues --- 0.02447 0.02458 0.02597 0.02657 0.02800 Eigenvalues --- 0.03285 0.12271 0.14105 0.14440 0.15688 Eigenvalues --- 0.15911 0.15959 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.16047 0.16143 Eigenvalues --- 0.18420 0.20474 0.21805 0.21971 0.22000 Eigenvalues --- 0.22011 0.22249 0.22527 0.22777 0.23725 Eigenvalues --- 0.25380 0.26109 0.30107 0.30539 0.32963 Eigenvalues --- 0.34568 0.34803 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34831 0.34840 Eigenvalues --- 0.34859 0.34934 0.35067 0.35089 0.35253 Eigenvalues --- 0.38229 0.38339 0.38968 0.39612 0.41675 Eigenvalues --- 0.41784 0.41797 0.41927 0.42102 0.43305 Eigenvalues --- 0.49251 0.62857 0.649921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.22420879D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39892 -0.27670 -0.14734 0.02512 Iteration 1 RMS(Cart)= 0.00227497 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 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 2.53924 0.00001 -0.00004 0.00007 0.00003 2.53927 R2 2.77998 -0.00001 0.00002 -0.00007 -0.00004 2.77993 R3 2.05978 -0.00001 0.00004 -0.00004 -0.00001 2.05977 R4 2.79493 -0.00001 0.00012 -0.00016 -0.00004 2.79489 R5 2.06383 -0.00000 0.00001 -0.00002 -0.00001 2.06382 R6 2.53925 0.00001 -0.00003 0.00006 0.00003 2.53927 R7 2.06381 0.00000 0.00001 -0.00001 0.00000 2.06381 R8 2.77997 -0.00001 0.00009 -0.00013 -0.00004 2.77993 R9 2.05979 -0.00001 0.00003 -0.00004 -0.00001 2.05978 R10 2.65687 0.00001 -0.00005 0.00007 0.00002 2.65689 R11 2.66005 0.00001 -0.00002 0.00005 0.00004 2.66009 R12 2.63449 -0.00000 0.00003 -0.00003 0.00000 2.63449 R13 2.05552 0.00000 -0.00000 0.00001 0.00001 2.05553 R14 2.63619 0.00002 -0.00008 0.00011 0.00003 2.63622 R15 2.05391 0.00000 -0.00000 0.00001 0.00001 2.05392 R16 2.64235 0.00001 -0.00000 0.00004 0.00004 2.64239 R17 2.05340 -0.00000 -0.00000 -0.00000 -0.00000 2.05340 R18 2.62983 0.00000 -0.00002 0.00000 -0.00001 2.62981 R19 2.05411 0.00000 -0.00001 0.00002 0.00001 2.05412 R20 2.05271 0.00000 0.00000 0.00001 0.00001 2.05272 R21 2.66003 0.00001 -0.00003 0.00007 0.00005 2.66008 R22 2.65686 0.00002 -0.00005 0.00008 0.00003 2.65689 R23 2.62984 0.00000 -0.00004 0.00002 -0.00002 2.62983 R24 2.05271 0.00000 0.00001 -0.00000 0.00001 2.05272 R25 2.64233 0.00001 -0.00001 0.00005 0.00005 2.64238 R26 2.05411 0.00000 -0.00001 0.00002 0.00001 2.05412 R27 2.63621 0.00002 -0.00007 0.00009 0.00002 2.63623 R28 2.05340 -0.00000 -0.00000 0.00000 -0.00000 2.05340 R29 2.63448 -0.00000 0.00001 -0.00001 0.00001 2.63449 R30 2.05391 0.00000 -0.00001 0.00001 0.00001 2.05392 R31 2.05552 0.00000 -0.00000 0.00001 0.00001 2.05552 A1 2.22421 0.00001 0.00012 0.00005 0.00017 2.22438 A2 2.05303 -0.00000 0.00003 -0.00008 -0.00005 2.05298 A3 2.00595 -0.00001 -0.00015 0.00003 -0.00012 2.00583 A4 2.16911 0.00006 -0.00015 0.00005 -0.00010 2.16901 A5 2.08754 0.00024 -0.00008 0.00011 0.00004 2.08758 A6 2.02011 -0.00007 0.00019 -0.00016 0.00003 2.02015 A7 2.16910 0.00006 -0.00008 0.00004 -0.00004 2.16905 A8 2.02005 -0.00007 0.00018 -0.00014 0.00005 2.02010 A9 2.08764 0.00023 -0.00014 0.00010 -0.00004 2.08760 A10 2.22441 -0.00000 0.00004 -0.00001 0.00003 2.22444 A11 2.05294 0.00000 0.00005 -0.00004 0.00002 2.05296 A12 2.00583 0.00000 -0.00010 0.00005 -0.00005 2.00578 A13 2.07231 0.00000 0.00002 -0.00002 0.00000 2.07231 A14 2.15365 -0.00001 0.00002 -0.00002 -0.00000 2.15365 A15 2.05722 0.00000 -0.00004 0.00004 -0.00000 2.05722 A16 2.11692 -0.00000 0.00004 -0.00004 0.00000 2.11692 A17 2.07730 -0.00000 0.00001 -0.00001 0.00000 2.07730 A18 2.08896 0.00000 -0.00005 0.00004 -0.00000 2.08895 A19 2.09552 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A20 2.09009 -0.00000 -0.00004 0.00001 -0.00003 2.09006 A21 2.09758 0.00000 0.00004 -0.00001 0.00003 2.09761 A22 2.08428 0.00000 -0.00003 0.00003 0.00000 2.08428 A23 2.10037 -0.00000 0.00008 -0.00006 0.00002 2.10038 A24 2.09853 0.00000 -0.00005 0.00003 -0.00002 2.09851 A25 2.10204 -0.00000 0.00003 -0.00003 -0.00001 2.10203 A26 2.09399 0.00001 -0.00006 0.00008 0.00002 2.09400 A27 2.08715 -0.00000 0.00003 -0.00005 -0.00001 2.08714 A28 2.11035 0.00000 0.00001 0.00000 0.00001 2.11036 A29 2.09172 0.00000 -0.00001 0.00001 0.00001 2.09173 A30 2.08106 -0.00000 -0.00000 -0.00001 -0.00002 2.08105 A31 2.15354 -0.00000 0.00006 0.00001 0.00007 2.15362 A32 2.07239 -0.00000 -0.00002 -0.00002 -0.00004 2.07234 A33 2.05725 0.00000 -0.00004 0.00001 -0.00003 2.05722 A34 2.11036 0.00000 0.00002 0.00000 0.00002 2.11037 A35 2.09167 0.00000 0.00001 0.00003 0.00004 2.09171 A36 2.08112 -0.00000 -0.00003 -0.00003 -0.00006 2.08106 A37 2.10202 -0.00000 0.00002 -0.00002 0.00000 2.10202 A38 2.08715 -0.00000 0.00002 -0.00004 -0.00002 2.08713 A39 2.09401 0.00001 -0.00005 0.00006 0.00002 2.09402 A40 2.08429 0.00000 -0.00003 0.00002 -0.00001 2.08428 A41 2.09853 0.00000 -0.00005 0.00004 -0.00001 2.09852 A42 2.10036 -0.00000 0.00008 -0.00006 0.00002 2.10038 A43 2.09554 -0.00000 -0.00000 -0.00001 -0.00001 2.09553 A44 2.09756 0.00000 0.00004 -0.00001 0.00004 2.09759 A45 2.09009 -0.00000 -0.00004 0.00001 -0.00003 2.09006 A46 2.11688 -0.00000 0.00004 -0.00001 0.00002 2.11690 A47 2.07732 -0.00000 0.00002 -0.00003 -0.00001 2.07731 A48 2.08898 0.00000 -0.00005 0.00004 -0.00001 2.08897 D1 3.09092 0.00113 -0.00008 -0.00003 -0.00011 3.09081 D2 0.07622 -0.00113 0.00014 -0.00002 0.00012 0.07634 D3 -0.05199 0.00113 -0.00047 0.00008 -0.00040 -0.05239 D4 -3.06669 -0.00113 -0.00026 0.00009 -0.00016 -3.06685 D5 0.12354 -0.00000 -0.00305 -0.00010 -0.00315 0.12039 D6 -3.01772 -0.00000 -0.00293 -0.00017 -0.00310 -3.02082 D7 -3.01676 -0.00000 -0.00267 -0.00021 -0.00287 -3.01963 D8 0.12517 -0.00000 -0.00255 -0.00027 -0.00282 0.12234 D9 1.46608 -0.00449 -0.00000 0.00000 -0.00000 1.46607 D10 -1.79768 -0.00229 -0.00031 -0.00003 -0.00033 -1.79801 D11 -1.79798 -0.00229 -0.00023 0.00000 -0.00022 -1.79820 D12 1.22145 -0.00008 -0.00053 -0.00002 -0.00055 1.22090 D13 3.09096 0.00113 -0.00008 0.00001 -0.00006 3.09090 D14 -0.05238 0.00114 -0.00022 0.00015 -0.00007 -0.05245 D15 0.07597 -0.00113 0.00022 0.00005 0.00027 0.07624 D16 -3.06738 -0.00113 0.00008 0.00019 0.00027 -3.06711 D17 -3.02204 0.00000 -0.00110 0.00047 -0.00064 -3.02268 D18 0.11928 0.00000 -0.00110 0.00039 -0.00071 0.11857 D19 0.12126 -0.00000 -0.00096 0.00033 -0.00063 0.12063 D20 -3.02060 -0.00000 -0.00096 0.00026 -0.00070 -3.02131 D21 3.13240 -0.00000 0.00010 -0.00012 -0.00002 3.13238 D22 -0.00539 -0.00000 -0.00003 -0.00003 -0.00006 -0.00544 D23 -0.00893 -0.00000 0.00010 -0.00005 0.00005 -0.00889 D24 3.13647 -0.00000 -0.00003 0.00004 0.00001 3.13648 D25 -3.13236 0.00000 -0.00007 0.00013 0.00005 -3.13231 D26 0.01960 0.00000 -0.00003 0.00001 -0.00003 0.01958 D27 0.00896 0.00000 -0.00007 0.00006 -0.00002 0.00894 D28 -3.12226 0.00000 -0.00003 -0.00006 -0.00010 -3.12236 D29 0.00338 -0.00000 -0.00007 -0.00003 -0.00009 0.00329 D30 -3.13948 -0.00000 0.00002 -0.00012 -0.00010 -3.13957 D31 3.14114 -0.00000 0.00006 -0.00012 -0.00006 3.14108 D32 -0.00172 -0.00000 0.00015 -0.00021 -0.00006 -0.00178 D33 0.00238 0.00000 0.00000 0.00011 0.00011 0.00249 D34 3.13937 -0.00000 0.00016 -0.00017 -0.00001 3.13936 D35 -3.13794 0.00000 -0.00009 0.00020 0.00011 -3.13783 D36 -0.00095 -0.00000 0.00007 -0.00008 -0.00000 -0.00096 D37 -0.00233 -0.00000 0.00003 -0.00010 -0.00008 -0.00241 D38 3.13415 -0.00000 0.00011 -0.00016 -0.00005 3.13410 D39 -3.13932 0.00000 -0.00013 0.00017 0.00004 -3.13929 D40 -0.00285 0.00000 -0.00005 0.00011 0.00006 -0.00278 D41 -0.00347 0.00000 0.00001 0.00002 0.00003 -0.00344 D42 3.12781 0.00000 -0.00003 0.00014 0.00011 3.12792 D43 -3.13997 0.00000 -0.00007 0.00008 0.00000 -3.13997 D44 -0.00869 0.00000 -0.00011 0.00019 0.00008 -0.00860 D45 -3.13201 -0.00000 -0.00009 -0.00005 -0.00013 -3.13215 D46 0.02027 -0.00000 -0.00018 -0.00023 -0.00041 0.01987 D47 0.00925 -0.00000 -0.00020 0.00002 -0.00018 0.00907 D48 -3.12165 -0.00000 -0.00029 -0.00016 -0.00046 -3.12211 D49 3.13212 -0.00000 0.00016 -0.00008 0.00008 3.13220 D50 -0.00556 -0.00000 0.00001 0.00000 0.00002 -0.00554 D51 -0.00916 -0.00000 0.00027 -0.00014 0.00013 -0.00903 D52 3.13635 -0.00000 0.00012 -0.00006 0.00006 3.13642 D53 -0.00353 -0.00000 0.00004 -0.00002 0.00001 -0.00352 D54 -3.13993 -0.00000 -0.00003 -0.00000 -0.00004 -3.13997 D55 3.12743 0.00000 0.00013 0.00015 0.00028 3.12772 D56 -0.00897 0.00000 0.00006 0.00017 0.00024 -0.00873 D57 -0.00258 0.00000 0.00007 0.00015 0.00022 -0.00236 D58 -3.13932 0.00000 -0.00013 0.00017 0.00005 -3.13927 D59 3.13380 0.00000 0.00014 0.00013 0.00027 3.13406 D60 -0.00294 0.00000 -0.00006 0.00015 0.00009 -0.00284 D61 0.00270 -0.00000 -0.00000 -0.00027 -0.00028 0.00243 D62 -3.13775 0.00000 -0.00020 0.00015 -0.00005 -3.13780 D63 3.13943 -0.00000 0.00019 -0.00029 -0.00010 3.13933 D64 -0.00102 0.00000 -0.00001 0.00013 0.00013 -0.00089 D65 0.00330 0.00000 -0.00017 0.00027 0.00010 0.00340 D66 3.14095 0.00000 -0.00002 0.00019 0.00016 3.14111 D67 -3.13943 -0.00000 0.00003 -0.00015 -0.00013 -3.13956 D68 -0.00178 -0.00000 0.00017 -0.00024 -0.00006 -0.00184 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006373 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-4.833626D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216029 -0.424996 -0.007935 2 6 0 0.143025 0.149008 1.152753 3 6 0 1.397504 -0.150006 1.876832 4 6 0 2.581816 0.425256 1.608359 5 6 0 3.854690 0.225558 2.318266 6 6 0 4.954200 1.031421 1.974180 7 6 0 6.182159 0.895020 2.619983 8 6 0 6.340313 -0.057647 3.626717 9 6 0 5.259399 -0.872513 3.977202 10 6 0 4.034362 -0.735047 3.331413 11 1 0 3.211492 -1.386991 3.610343 12 1 0 5.374576 -1.622527 4.755511 13 1 0 7.295997 -0.169242 4.131630 14 1 0 7.015077 1.532572 2.335210 15 1 0 4.837548 1.776562 1.190388 16 1 0 2.627046 1.122171 0.771499 17 6 0 -1.467408 -0.225320 -0.755093 18 6 0 -2.434471 0.735432 -0.404043 19 6 0 -3.606516 0.872787 -1.141687 20 6 0 -3.843829 0.057710 -2.252783 21 6 0 -2.893056 -0.895086 -2.619282 22 6 0 -1.719536 -1.031364 -1.879132 23 1 0 -0.982547 -1.776586 -2.170099 24 1 0 -3.063197 -1.532776 -3.482837 25 1 0 -4.759120 0.169212 -2.827702 26 1 0 -4.337987 1.622925 -0.852210 27 1 0 -2.264189 1.387658 0.447751 28 1 0 0.486672 -1.120785 -0.466362 29 1 0 -0.563937 0.796469 1.675955 30 1 0 1.298286 -0.798874 2.749675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343725 0.000000 3 C 2.496287 1.478992 0.000000 4 C 3.341148 2.496316 1.343726 0.000000 5 C 4.733412 3.891110 2.524614 1.471073 0.000000 6 C 5.725486 4.959919 3.749044 2.475776 1.405963 7 C 7.041676 6.259428 4.953512 3.769156 2.440558 8 C 7.505415 6.676046 5.244234 4.293398 2.823220 9 C 6.786892 5.932816 4.455088 3.803298 2.435371 10 C 5.414166 4.546495 3.067752 2.534780 1.407661 11 H 5.075950 4.220727 2.797454 2.772845 2.164134 12 H 7.441731 6.594493 5.125644 4.679476 3.415499 13 H 8.580905 7.754998 6.314801 5.379947 3.909827 14 H 7.849287 7.108977 5.882033 4.626907 3.420033 15 H 5.641052 4.968792 4.002096 2.662528 2.154932 16 H 3.329312 2.694952 2.086138 1.089987 2.168759 17 C 1.471076 2.524578 3.891069 4.733431 6.162269 18 C 2.534755 3.067734 4.546474 5.413789 6.872008 19 C 3.803293 4.455038 5.932771 6.786641 8.249835 20 C 4.293400 5.244141 6.675959 7.505493 8.954879 21 C 3.769164 4.953400 6.259320 7.042051 8.436072 22 C 2.475802 3.748965 4.959838 5.725903 7.090134 23 H 2.662574 4.002021 4.968707 5.641767 6.895859 24 H 4.626930 5.881917 7.108864 7.849862 9.197918 25 H 5.379949 6.314701 7.754905 8.580999 10.034037 26 H 4.679457 5.125599 6.594452 7.441268 8.895196 27 H 2.772782 2.797491 4.220743 5.075134 6.503075 28 H 1.089985 2.086146 2.694918 3.329315 4.572783 29 H 2.109147 1.092127 2.187102 3.168301 4.501419 30 H 3.168177 2.187068 1.092121 2.109157 2.787611 6 7 8 9 10 6 C 0.000000 7 C 1.394113 0.000000 8 C 2.416248 1.395027 0.000000 9 C 2.780325 2.411991 1.398292 0.000000 10 C 2.410102 2.788598 2.421463 1.391638 0.000000 11 H 3.400408 3.874693 3.399550 2.143174 1.086254 12 H 3.867294 3.398634 2.157701 1.086992 2.147522 13 H 3.402968 2.158324 1.086611 2.160132 3.405693 14 H 2.151444 1.086886 2.156872 3.400438 3.875459 15 H 1.087737 2.151474 3.399754 3.868060 3.396656 16 H 2.621130 4.013393 4.830382 4.602671 3.461641 17 C 7.089808 8.435768 8.954824 8.250055 6.872323 18 C 7.767626 9.133265 9.688800 8.998691 7.613261 19 C 9.111512 10.486602 11.069905 10.385256 8.998710 20 C 9.809212 11.178791 11.760041 11.070085 9.689045 21 C 9.294662 10.630800 11.178950 10.486975 9.133757 22 C 7.977584 9.294610 9.809366 9.111938 7.768200 23 H 7.765624 9.023047 9.496426 8.807301 7.518032 24 H 10.031589 11.340865 11.880562 11.196148 9.871459 25 H 10.869685 12.244005 12.841667 12.155766 10.773937 26 H 9.730523 11.102227 11.700905 11.029970 9.651889 27 H 7.386611 8.735106 9.286128 8.612187 7.245214 28 H 5.526938 6.784363 7.221404 6.525782 5.211333 29 H 5.531182 6.812541 7.225210 6.480161 5.121566 30 H 4.161379 5.170910 5.171136 4.147609 2.797964 11 12 13 14 15 11 H 0.000000 12 H 2.458825 0.000000 13 H 4.293930 2.488599 0.000000 14 H 4.961560 4.301599 2.490424 0.000000 15 H 4.302128 4.955029 4.298956 2.472202 0.000000 16 H 3.833602 5.563690 5.895535 4.676370 2.343078 17 C 6.503739 8.895600 10.033966 9.197430 6.895281 18 C 7.245473 9.652057 10.773708 9.870811 7.517209 19 C 8.612411 11.030121 12.155595 11.195641 8.806679 20 C 9.286601 11.701213 12.841649 11.880267 9.496114 21 C 8.735886 11.102725 12.244120 11.340707 9.022945 22 C 7.387547 9.731105 10.869791 10.031347 7.765420 23 H 7.152290 9.402171 10.527565 9.757578 7.602055 24 H 9.471334 11.792983 12.928736 12.034020 9.757690 25 H 10.363438 12.783085 13.923818 12.928501 10.527329 26 H 9.271925 11.675332 12.782805 11.792365 9.401396 27 H 6.905342 9.271933 10.363014 9.470390 7.151043 28 H 4.910706 7.170169 8.271268 7.583481 5.483572 29 H 4.771082 7.113448 8.291049 7.643162 5.511116 30 H 2.178758 4.617134 6.186984 6.187820 4.646570 16 17 18 19 20 16 H 0.000000 17 C 4.572829 0.000000 18 C 5.210607 1.407655 0.000000 19 C 6.525318 2.435380 1.391644 0.000000 20 C 7.221605 2.823217 2.421453 1.398286 0.000000 21 C 6.785149 2.440545 2.788579 2.411989 1.395031 22 C 5.527778 1.405966 2.410102 2.780344 2.416261 23 H 5.484975 2.154939 3.396657 3.868078 3.399767 24 H 7.584654 3.420025 3.875440 3.400429 2.156865 25 H 8.271507 3.909825 3.405689 2.160130 1.086611 26 H 7.169300 3.415503 2.147526 1.086992 2.157706 27 H 4.909122 2.164114 1.086254 2.143186 3.399545 28 H 3.338316 2.168791 3.461576 4.602672 4.830465 29 H 3.332641 2.787527 2.798038 4.147556 5.170922 30 H 3.060914 4.501270 5.121866 6.480296 7.224934 21 22 23 24 25 21 C 0.000000 22 C 1.394110 0.000000 23 H 2.151478 1.087737 0.000000 24 H 1.086887 2.151443 2.472211 0.000000 25 H 2.158324 3.402975 4.298963 2.490406 0.000000 26 H 3.398639 3.867312 4.955046 4.301597 2.488614 27 H 3.874673 3.400397 4.302114 4.961539 4.293936 28 H 4.013548 2.621311 2.343373 4.676582 5.895622 29 H 5.170611 4.161133 4.646287 6.187473 6.186755 30 H 6.811924 5.530566 5.510199 7.642339 8.290747 26 27 28 29 30 26 H 0.000000 27 H 2.458839 0.000000 28 H 5.563646 3.833422 0.000000 29 H 4.617152 2.179184 3.060910 0.000000 30 H 7.113807 4.771897 3.332452 2.676914 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4040186 0.1446444 0.1446295 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7046423681 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000033 0.000013 0.000037 Rot= 1.000000 -0.000010 -0.000007 -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) = -618.102686144 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002024932 0.003173007 -0.002205913 2 6 -0.002609994 -0.006426485 0.001851845 3 6 -0.000307608 0.006420610 0.003199222 4 6 0.000898024 -0.003163954 -0.002863031 5 6 -0.000003308 -0.000009227 0.000008701 6 6 0.000010296 0.000003150 -0.000001375 7 6 -0.000007608 0.000005913 -0.000004223 8 6 -0.000005353 -0.000012537 0.000003465 9 6 0.000012347 0.000006692 0.000001787 10 6 -0.000007427 0.000003901 -0.000005353 11 1 0.000000997 -0.000000409 -0.000001603 12 1 -0.000002576 0.000000301 0.000000444 13 1 0.000001447 0.000003794 -0.000001764 14 1 0.000002077 -0.000001604 0.000002640 15 1 -0.000002160 -0.000001601 -0.000000152 16 1 -0.000003635 -0.000003571 0.000001610 17 6 -0.000003941 0.000005841 0.000007550 18 6 0.000008097 -0.000003983 0.000003220 19 6 -0.000002814 -0.000002166 -0.000011206 20 6 -0.000003691 0.000004351 0.000010502 21 6 0.000009201 0.000001211 -0.000001905 22 6 -0.000004406 -0.000004807 -0.000005546 23 1 0.000000489 -0.000000031 0.000003232 24 1 -0.000002819 0.000000436 0.000000319 25 1 0.000000947 -0.000003522 -0.000002255 26 1 0.000001537 0.000000769 0.000001028 27 1 -0.000001977 -0.000001071 -0.000000028 28 1 0.000000192 0.000002676 0.000003981 29 1 0.000004347 0.000001154 0.000004793 30 1 -0.000005613 0.000001161 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006426485 RMS 0.001252309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004500253 RMS 0.000529284 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 8 out of 31 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= -5.05D-08 DEPred=-4.83D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.28D-03 DXMaxT set to 9.26D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00105 0.00238 0.00965 0.01549 0.01659 Eigenvalues --- 0.01750 0.01754 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01766 0.01774 0.01786 Eigenvalues --- 0.01835 0.01886 0.02040 0.02154 0.02298 Eigenvalues --- 0.02453 0.02474 0.02642 0.02660 0.02808 Eigenvalues --- 0.03266 0.12399 0.14276 0.14655 0.15687 Eigenvalues --- 0.15955 0.15963 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16037 0.16082 0.16139 Eigenvalues --- 0.18483 0.20882 0.21801 0.21960 0.22000 Eigenvalues --- 0.22009 0.22287 0.22567 0.22741 0.23722 Eigenvalues --- 0.25347 0.26040 0.30200 0.30545 0.33141 Eigenvalues --- 0.34502 0.34799 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34829 0.34841 Eigenvalues --- 0.34857 0.34936 0.34985 0.35100 0.35297 Eigenvalues --- 0.38229 0.38343 0.38968 0.39632 0.41705 Eigenvalues --- 0.41783 0.41794 0.41961 0.42103 0.43308 Eigenvalues --- 0.49506 0.62776 0.649991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.47914855D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.24351 -0.22510 -0.04463 0.02622 0.00000 Iteration 1 RMS(Cart)= 0.00041264 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53927 -0.00000 0.00002 -0.00002 -0.00000 2.53927 R2 2.77993 -0.00000 -0.00001 0.00000 -0.00001 2.77992 R3 2.05977 -0.00000 -0.00001 -0.00000 -0.00001 2.05977 R4 2.79489 0.00000 -0.00002 0.00003 0.00001 2.79490 R5 2.06382 0.00000 -0.00000 0.00000 -0.00000 2.06382 R6 2.53927 0.00000 0.00001 -0.00001 -0.00000 2.53927 R7 2.06381 -0.00000 0.00000 -0.00000 0.00000 2.06381 R8 2.77993 0.00000 -0.00002 0.00002 0.00000 2.77993 R9 2.05978 -0.00000 -0.00001 -0.00000 -0.00001 2.05977 R10 2.65689 0.00000 0.00001 0.00000 0.00001 2.65690 R11 2.66009 -0.00001 0.00001 -0.00003 -0.00001 2.66008 R12 2.63449 -0.00000 -0.00000 -0.00001 -0.00001 2.63448 R13 2.05553 -0.00000 0.00000 -0.00000 -0.00000 2.05552 R14 2.63622 0.00000 0.00002 -0.00001 0.00001 2.63623 R15 2.05392 -0.00000 0.00000 -0.00000 0.00000 2.05392 R16 2.64239 -0.00001 0.00001 -0.00003 -0.00002 2.64237 R17 2.05340 0.00000 -0.00000 0.00000 0.00000 2.05340 R18 2.62981 0.00001 -0.00000 0.00002 0.00002 2.62983 R19 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05272 -0.00000 0.00000 -0.00000 -0.00000 2.05272 R21 2.66008 -0.00001 0.00002 -0.00003 -0.00001 2.66007 R22 2.65689 0.00000 0.00001 -0.00000 0.00001 2.65690 R23 2.62983 0.00000 -0.00000 0.00001 0.00001 2.62984 R24 2.05272 -0.00000 0.00000 -0.00000 -0.00000 2.05272 R25 2.64238 -0.00001 0.00001 -0.00002 -0.00001 2.64237 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.63623 0.00000 0.00001 -0.00001 0.00000 2.63623 R28 2.05340 0.00000 -0.00000 0.00000 0.00000 2.05340 R29 2.63449 -0.00000 0.00000 -0.00001 -0.00001 2.63448 R30 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R31 2.05552 -0.00000 0.00000 -0.00000 -0.00000 2.05552 A1 2.22438 -0.00000 0.00004 -0.00002 0.00002 2.22440 A2 2.05298 -0.00000 -0.00002 -0.00001 -0.00003 2.05295 A3 2.00583 0.00000 -0.00002 0.00003 0.00000 2.00583 A4 2.16901 0.00007 -0.00002 0.00002 -0.00000 2.16901 A5 2.08758 0.00024 0.00001 0.00003 0.00004 2.08762 A6 2.02015 -0.00008 -0.00001 -0.00004 -0.00005 2.02010 A7 2.16905 0.00007 -0.00001 0.00002 0.00001 2.16906 A8 2.02010 -0.00008 0.00000 -0.00004 -0.00004 2.02006 A9 2.08760 0.00024 -0.00001 0.00003 0.00002 2.08762 A10 2.22444 -0.00000 0.00001 -0.00003 -0.00002 2.22442 A11 2.05296 -0.00000 0.00000 -0.00001 -0.00001 2.05295 A12 2.00578 0.00001 -0.00001 0.00004 0.00003 2.00581 A13 2.07231 -0.00000 -0.00000 0.00000 0.00000 2.07232 A14 2.15365 -0.00000 -0.00000 -0.00000 -0.00001 2.15364 A15 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 A16 2.11692 -0.00000 -0.00000 -0.00000 -0.00001 2.11691 A17 2.07730 -0.00000 -0.00000 -0.00001 -0.00001 2.07729 A18 2.08895 0.00000 0.00000 0.00001 0.00002 2.08897 A19 2.09552 0.00000 -0.00000 0.00000 0.00000 2.09552 A20 2.09006 0.00000 -0.00001 0.00003 0.00002 2.09008 A21 2.09761 -0.00000 0.00001 -0.00003 -0.00002 2.09759 A22 2.08428 0.00000 0.00000 -0.00000 0.00000 2.08428 A23 2.10038 -0.00000 -0.00000 -0.00002 -0.00003 2.10036 A24 2.09851 0.00000 -0.00000 0.00003 0.00002 2.09854 A25 2.10203 -0.00000 -0.00000 0.00000 -0.00000 2.10203 A26 2.09400 0.00000 0.00001 0.00000 0.00002 2.09402 A27 2.08714 -0.00000 -0.00001 -0.00001 -0.00001 2.08712 A28 2.11036 -0.00000 0.00000 -0.00000 -0.00000 2.11036 A29 2.09173 -0.00000 0.00000 -0.00001 -0.00000 2.09173 A30 2.08105 0.00000 -0.00000 0.00001 0.00000 2.08105 A31 2.15362 0.00000 0.00002 -0.00000 0.00002 2.15363 A32 2.07234 -0.00000 -0.00001 -0.00000 -0.00002 2.07233 A33 2.05722 0.00000 -0.00001 0.00001 0.00000 2.05722 A34 2.11037 -0.00000 0.00000 -0.00001 -0.00000 2.11037 A35 2.09171 0.00000 0.00001 0.00000 0.00001 2.09172 A36 2.08106 -0.00000 -0.00002 0.00000 -0.00001 2.08105 A37 2.10202 0.00000 -0.00000 0.00000 0.00000 2.10202 A38 2.08713 -0.00000 -0.00001 -0.00001 -0.00002 2.08712 A39 2.09402 0.00000 0.00001 0.00000 0.00001 2.09403 A40 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A41 2.09852 0.00000 0.00000 0.00002 0.00002 2.09854 A42 2.10038 -0.00000 -0.00000 -0.00002 -0.00002 2.10035 A43 2.09553 0.00000 -0.00000 0.00000 0.00000 2.09553 A44 2.09759 -0.00000 0.00001 -0.00002 -0.00002 2.09758 A45 2.09006 0.00000 -0.00001 0.00002 0.00002 2.09007 A46 2.11690 -0.00000 0.00000 -0.00000 -0.00000 2.11690 A47 2.07731 -0.00000 -0.00001 -0.00001 -0.00002 2.07730 A48 2.08897 0.00000 0.00000 0.00001 0.00002 2.08898 D1 3.09081 0.00113 -0.00007 -0.00002 -0.00009 3.09072 D2 0.07634 -0.00114 0.00007 -0.00008 -0.00000 0.07634 D3 -0.05239 0.00113 -0.00010 -0.00003 -0.00014 -0.05252 D4 -3.06685 -0.00114 0.00004 -0.00009 -0.00005 -3.06690 D5 0.12039 -0.00000 -0.00063 -0.00012 -0.00075 0.11964 D6 -3.02082 -0.00000 -0.00062 -0.00013 -0.00075 -3.02157 D7 -3.01963 -0.00000 -0.00060 -0.00011 -0.00071 -3.02034 D8 0.12234 -0.00000 -0.00059 -0.00012 -0.00071 0.12163 D9 1.46607 -0.00450 -0.00000 0.00000 0.00000 1.46608 D10 -1.79801 -0.00229 -0.00013 0.00004 -0.00009 -1.79810 D11 -1.79820 -0.00229 -0.00014 0.00006 -0.00008 -1.79828 D12 1.22090 -0.00008 -0.00027 0.00010 -0.00017 1.22073 D13 3.09090 0.00114 -0.00002 -0.00000 -0.00002 3.09087 D14 -0.05245 0.00114 -0.00004 0.00003 -0.00002 -0.05247 D15 0.07624 -0.00114 0.00011 -0.00004 0.00008 0.07631 D16 -3.06711 -0.00114 0.00009 -0.00001 0.00008 -3.06703 D17 -3.02268 0.00000 -0.00010 0.00046 0.00036 -3.02232 D18 0.11857 0.00000 -0.00013 0.00049 0.00036 0.11893 D19 0.12063 0.00000 -0.00008 0.00043 0.00035 0.12098 D20 -3.02131 0.00000 -0.00011 0.00046 0.00035 -3.02096 D21 3.13238 -0.00000 -0.00007 0.00003 -0.00004 3.13234 D22 -0.00544 -0.00000 -0.00001 0.00000 -0.00001 -0.00545 D23 -0.00889 -0.00000 -0.00004 -0.00000 -0.00004 -0.00893 D24 3.13648 0.00000 0.00002 -0.00003 -0.00001 3.13647 D25 -3.13231 0.00000 0.00005 -0.00002 0.00002 -3.13228 D26 0.01958 0.00000 0.00002 0.00005 0.00006 0.01964 D27 0.00894 0.00000 0.00002 0.00001 0.00002 0.00897 D28 -3.12236 0.00000 -0.00001 0.00008 0.00006 -3.12230 D29 0.00329 0.00000 0.00004 0.00002 0.00006 0.00335 D30 -3.13957 0.00000 0.00001 0.00002 0.00002 -3.13955 D31 3.14108 0.00000 -0.00002 0.00004 0.00003 3.14111 D32 -0.00178 -0.00000 -0.00005 0.00005 -0.00000 -0.00178 D33 0.00249 -0.00000 -0.00002 -0.00004 -0.00006 0.00243 D34 3.13936 -0.00000 -0.00004 0.00003 -0.00000 3.13936 D35 -3.13783 -0.00000 0.00001 -0.00004 -0.00003 -3.13786 D36 -0.00096 0.00000 -0.00000 0.00003 0.00003 -0.00093 D37 -0.00241 0.00000 -0.00000 0.00005 0.00005 -0.00236 D38 3.13410 0.00000 0.00000 0.00002 0.00003 3.13412 D39 -3.13929 -0.00000 0.00001 -0.00002 -0.00001 -3.13930 D40 -0.00278 -0.00000 0.00002 -0.00005 -0.00003 -0.00281 D41 -0.00344 -0.00000 0.00000 -0.00003 -0.00003 -0.00347 D42 3.12792 -0.00000 0.00003 -0.00010 -0.00007 3.12785 D43 -3.13997 -0.00000 -0.00000 -0.00001 -0.00001 -3.13998 D44 -0.00860 -0.00000 0.00003 -0.00008 -0.00005 -0.00865 D45 -3.13215 -0.00000 -0.00003 -0.00003 -0.00006 -3.13220 D46 0.01987 -0.00000 -0.00009 -0.00002 -0.00012 0.01975 D47 0.00907 -0.00000 -0.00004 -0.00002 -0.00006 0.00901 D48 -3.12211 -0.00000 -0.00010 -0.00001 -0.00011 -3.12222 D49 3.13220 0.00000 -0.00001 0.00008 0.00007 3.13228 D50 -0.00554 0.00000 0.00001 0.00004 0.00005 -0.00549 D51 -0.00903 0.00000 -0.00000 0.00007 0.00007 -0.00895 D52 3.13642 0.00000 0.00002 0.00003 0.00005 3.13647 D53 -0.00352 0.00000 0.00004 0.00001 0.00005 -0.00347 D54 -3.13997 -0.00000 -0.00001 -0.00000 -0.00002 -3.13998 D55 3.12772 0.00000 0.00011 0.00000 0.00011 3.12782 D56 -0.00873 0.00000 0.00005 -0.00001 0.00004 -0.00869 D57 -0.00236 -0.00000 -0.00000 -0.00005 -0.00005 -0.00242 D58 -3.13927 -0.00000 -0.00000 -0.00004 -0.00005 -3.13932 D59 3.13406 -0.00000 0.00005 -0.00004 0.00001 3.13407 D60 -0.00284 0.00000 0.00005 -0.00003 0.00002 -0.00283 D61 0.00243 0.00000 -0.00003 0.00011 0.00007 0.00250 D62 -3.13780 0.00000 0.00003 -0.00004 -0.00001 -3.13781 D63 3.13933 0.00000 -0.00003 0.00010 0.00006 3.13939 D64 -0.00089 -0.00000 0.00003 -0.00005 -0.00002 -0.00091 D65 0.00340 -0.00000 0.00004 -0.00012 -0.00008 0.00332 D66 3.14111 -0.00000 0.00002 -0.00007 -0.00006 3.14106 D67 -3.13956 0.00000 -0.00002 0.00002 0.00000 -3.13956 D68 -0.00184 0.00000 -0.00004 0.00007 0.00003 -0.00182 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-2.045690D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3437 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4711 -DE/DX = 0.0 ! ! R3 R(1,28) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.479 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3437 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0921 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4711 -DE/DX = 0.0 ! ! R9 R(4,16) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.406 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4077 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.395 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4077 -DE/DX = 0.0 ! ! R22 R(17,22) 1.406 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3916 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.395 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3941 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.4475 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.6269 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.9256 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.2752 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.6096 -DE/DX = 0.0002 ! ! A6 A(3,2,29) 115.7458 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.2776 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.7433 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.6109 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 127.4511 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.6259 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7349 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3951 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.87 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2906 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0208 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6882 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0643 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7513 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1843 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4205 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.343 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.236 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4377 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9775 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5841 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9147 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8475 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2353 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3932 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7365 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8703 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9154 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8461 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2358 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4369 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.584 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9785 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4204 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2364 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3427 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0653 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1832 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7514 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2895 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0212 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6889 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 177.0905 -DE/DX = 0.0011 ! ! D2 D(17,1,2,29) 4.3742 -DE/DX = -0.0011 ! ! D3 D(28,1,2,3) -3.0016 -DE/DX = 0.0011 ! ! D4 D(28,1,2,29) -175.7178 -DE/DX = -0.0011 ! ! D5 D(2,1,17,18) 6.8978 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -173.0801 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -173.0122 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 7.0098 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 83.9999 -DE/DX = -0.0045 ! ! D10 D(1,2,3,30) -103.0185 -DE/DX = -0.0023 ! ! D11 D(29,2,3,4) -103.0293 -DE/DX = -0.0023 ! ! D12 D(29,2,3,30) 69.9523 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 177.0953 -DE/DX = 0.0011 ! ! D14 D(2,3,4,16) -3.0052 -DE/DX = 0.0011 ! ! D15 D(30,3,4,5) 4.3681 -DE/DX = -0.0011 ! ! D16 D(30,3,4,16) -175.7324 -DE/DX = -0.0011 ! ! D17 D(3,4,5,6) -173.1866 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 6.7936 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 6.9116 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -173.1082 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.472 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.3117 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.5093 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.707 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.4681 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.1217 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.5123 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.898 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1885 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8843 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9709 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1019 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.1424 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8721 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7845 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0547 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.138 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.5705 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.868 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.1595 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.1972 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.2167 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9068 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.493 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.4587 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.1382 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.5194 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.8837 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.4619 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.3173 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.5173 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.7035 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.2017 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.9069 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.2049 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.5002 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1353 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.867 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.5687 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.163 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.139 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7824 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8703 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0511 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1948 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9726 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8834 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05201035 RMS(Int)= 0.01233123 Iteration 2 RMS(Cart)= 0.00319674 RMS(Int)= 0.01230378 Iteration 3 RMS(Cart)= 0.00002188 RMS(Int)= 0.01230378 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.01230378 Iteration 1 RMS(Cart)= 0.02801696 RMS(Int)= 0.00622741 Iteration 2 RMS(Cart)= 0.01429650 RMS(Int)= 0.00695825 Iteration 3 RMS(Cart)= 0.00725143 RMS(Int)= 0.00778959 Iteration 4 RMS(Cart)= 0.00366643 RMS(Int)= 0.00829173 Iteration 5 RMS(Cart)= 0.00185078 RMS(Int)= 0.00856190 Iteration 6 RMS(Cart)= 0.00093348 RMS(Int)= 0.00870194 Iteration 7 RMS(Cart)= 0.00047062 RMS(Int)= 0.00877345 Iteration 8 RMS(Cart)= 0.00023722 RMS(Int)= 0.00880972 Iteration 9 RMS(Cart)= 0.00011956 RMS(Int)= 0.00882806 Iteration 10 RMS(Cart)= 0.00006025 RMS(Int)= 0.00883731 Iteration 11 RMS(Cart)= 0.00003036 RMS(Int)= 0.00884198 Iteration 12 RMS(Cart)= 0.00001530 RMS(Int)= 0.00884433 Iteration 13 RMS(Cart)= 0.00000771 RMS(Int)= 0.00884552 Iteration 14 RMS(Cart)= 0.00000389 RMS(Int)= 0.00884612 Iteration 15 RMS(Cart)= 0.00000196 RMS(Int)= 0.00884642 Iteration 16 RMS(Cart)= 0.00000099 RMS(Int)= 0.00884657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206951 -0.446976 -0.084406 2 6 0 0.223672 0.176944 1.025433 3 6 0 1.467421 -0.177006 1.743415 4 6 0 2.643715 0.447366 1.561900 5 6 0 3.891138 0.241541 2.314126 6 6 0 4.978650 1.098450 2.067513 7 6 0 6.181926 0.958421 2.757641 8 6 0 6.327002 -0.049105 3.711819 9 6 0 5.258082 -0.914838 3.965094 10 6 0 4.057672 -0.773653 3.275180 11 1 0 3.244421 -1.465034 3.478137 12 1 0 5.363555 -1.707426 4.701665 13 1 0 7.263566 -0.163631 4.250880 14 1 0 7.005935 1.636054 2.548425 15 1 0 4.872057 1.886457 1.325112 16 1 0 2.702626 1.194910 0.770587 17 6 0 -1.482201 -0.241341 -0.788473 18 6 0 -2.397868 0.773727 -0.452083 19 6 0 -3.595695 0.914695 -1.146521 20 6 0 -3.910844 0.048857 -2.198768 21 6 0 -3.011829 -0.958505 -2.550347 22 6 0 -1.812396 -1.098331 -1.853524 23 1 0 -1.116083 -1.886243 -2.132482 24 1 0 -3.242658 -1.636186 -3.368525 25 1 0 -4.846079 0.163190 -2.740174 26 1 0 -4.286393 1.707192 -0.869498 27 1 0 -2.166970 1.465204 0.353597 28 1 0 0.449228 -1.193995 -0.531461 29 1 0 -0.464566 0.838462 1.556010 30 1 0 1.352205 -0.839200 2.604231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344044 0.000000 3 C 2.493458 1.479084 0.000000 4 C 3.411227 2.493498 1.344045 0.000000 5 C 4.798057 3.887828 2.524936 1.471146 0.000000 6 C 5.823191 4.954282 3.749741 2.476181 1.406340 7 C 7.132329 6.253962 4.954232 3.769603 2.440969 8 C 7.567177 6.672211 5.244664 4.293627 2.823376 9 C 6.817912 5.931178 4.455263 3.803400 2.435455 10 C 5.438800 4.545828 3.067849 2.534855 1.407827 11 H 5.063608 4.223360 2.797500 2.773100 2.164616 12 H 7.451560 6.594234 5.125748 4.679613 3.415674 13 H 8.641968 7.751103 6.315288 5.380237 3.910045 14 H 7.955912 7.102647 5.883058 4.627653 3.420748 15 H 5.764370 4.961826 4.003049 2.663185 2.155480 16 H 3.448542 2.691916 2.086691 1.090170 2.168868 17 C 1.471143 2.524920 3.887785 4.798100 6.223510 18 C 2.534841 3.067846 4.545829 5.438768 6.891062 19 C 3.803397 4.455248 5.931162 6.817932 8.275379 20 C 4.293624 5.244627 6.672148 7.567278 9.015225 21 C 3.769598 4.954182 6.253864 7.132477 8.529605 22 C 2.476186 3.749706 4.954191 5.823335 7.189914 23 H 2.663199 4.003013 4.961709 5.764571 7.026525 24 H 4.627653 5.883005 7.102533 7.956109 9.311790 25 H 5.380233 6.315248 7.751037 8.642084 10.094109 26 H 4.679601 5.125731 6.594232 7.451528 8.896944 27 H 2.773077 2.797526 4.223417 5.063466 6.483958 28 H 1.090168 2.086688 2.691848 3.448478 4.690935 29 H 2.099924 1.092149 2.190632 3.132795 4.461302 30 H 3.132663 2.190603 1.092144 2.099929 2.774589 6 7 8 9 10 6 C 0.000000 7 C 1.394188 0.000000 8 C 2.416336 1.395210 0.000000 9 C 2.780687 2.412577 1.398653 0.000000 10 C 2.410690 2.789334 2.421876 1.391725 0.000000 11 H 3.401302 3.875717 3.400260 2.143519 1.086543 12 H 3.867796 3.399367 2.158252 1.087133 2.147585 13 H 3.403055 2.158404 1.086672 2.160544 3.406152 14 H 2.151785 1.087174 2.157359 3.401321 3.876482 15 H 1.087877 2.151545 3.399946 3.868561 3.397377 16 H 2.621375 4.013707 4.830582 4.602854 3.461846 17 C 7.189875 8.529549 9.015168 8.275350 6.891069 18 C 7.801719 9.162385 9.702499 8.998682 7.613204 19 C 9.158776 10.528356 11.090190 10.385816 8.998666 20 C 9.915942 11.280839 11.821935 11.090136 9.702468 21 C 9.455340 10.787700 11.280758 10.528262 9.162357 22 C 8.143628 9.455277 9.915832 9.158692 7.801713 23 H 7.980860 9.233978 9.640044 8.874347 7.566268 24 H 10.228326 11.536234 12.009517 11.250106 9.908461 25 H 10.977880 12.348087 12.903915 12.174433 10.786053 26 H 9.738461 11.104166 11.692613 11.015686 9.641389 27 H 7.357439 8.702892 9.258421 8.592957 7.231480 28 H 5.703125 6.950893 7.339239 6.589538 5.261946 29 H 5.473374 6.755306 7.180577 6.451856 5.099520 30 H 4.146523 5.155694 5.157481 4.136852 2.788193 11 12 13 14 15 11 H 0.000000 12 H 2.458964 0.000000 13 H 4.294683 2.489287 0.000000 14 H 4.962872 4.302640 2.490701 0.000000 15 H 4.303162 4.955671 4.299104 2.472374 0.000000 16 H 3.834015 5.563944 5.895782 4.676942 2.343537 17 C 6.484007 8.896932 10.094036 9.311711 7.026476 18 C 7.231466 9.641417 10.786093 9.908489 7.566267 19 C 8.592891 11.015669 12.174493 11.250224 8.874464 20 C 9.258345 11.692519 12.903897 12.009626 9.640221 21 C 8.702865 11.104036 12.347966 11.536239 9.234102 22 C 7.357478 9.738366 10.977727 10.228244 7.980889 23 H 7.118319 9.419302 10.673951 10.014222 7.876931 24 H 9.433360 11.798303 13.061566 12.278091 10.014382 25 H 10.333184 12.771718 13.986606 13.061731 10.674191 26 H 9.256247 11.654140 12.771837 11.798472 9.419430 27 H 6.901609 9.256354 10.333293 9.433380 7.118230 28 H 4.895247 7.197210 8.388542 7.777228 5.700654 29 H 4.770456 7.095329 8.245638 7.578220 5.443450 30 H 2.176203 4.609119 6.173494 6.172087 4.631922 16 17 18 19 20 16 H 0.000000 17 C 4.691084 0.000000 18 C 5.261877 1.407823 0.000000 19 C 6.589588 2.435462 1.391728 0.000000 20 C 7.339516 2.823376 2.421868 1.398649 0.000000 21 C 6.951316 2.440960 2.789316 2.412573 1.395211 22 C 5.703537 1.406340 2.410688 2.780699 2.416344 23 H 5.701215 2.155483 3.397375 3.868573 3.399956 24 H 7.777773 3.420741 3.876465 3.401313 2.157353 25 H 8.388851 3.910045 3.406149 2.160543 1.086671 26 H 7.197131 3.415676 2.147585 1.087132 2.158257 27 H 4.894886 2.164608 1.086543 2.143518 3.400251 28 H 3.532704 2.168877 3.461818 4.602856 4.830614 29 H 3.282537 2.774555 2.788240 4.136841 5.157390 30 H 3.053439 4.461137 5.099572 6.451822 7.180330 21 22 23 24 25 21 C 0.000000 22 C 1.394186 0.000000 23 H 2.151549 1.087876 0.000000 24 H 1.087175 2.151782 2.472378 0.000000 25 H 2.158403 3.403060 4.299108 2.490690 0.000000 26 H 3.399369 3.867807 4.955681 4.302639 2.489301 27 H 3.875699 3.401297 4.303156 4.962854 4.294680 28 H 4.013761 2.621440 2.343646 4.677017 5.895815 29 H 5.155561 4.146412 4.631789 6.171930 6.173398 30 H 6.754902 5.472972 5.442903 7.577715 8.245373 26 27 28 29 30 26 H 0.000000 27 H 2.458958 0.000000 28 H 5.563926 3.833949 0.000000 29 H 4.609137 2.176415 3.053430 0.000000 30 H 7.095400 4.770768 3.282348 2.685885 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4811199 0.1435358 0.1422329 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.3931339216 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.003847 -0.002604 -0.006666 Rot= 1.000000 0.000235 -0.000003 -0.000425 Ang= 0.06 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) = -618.100364441 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002521703 0.003128814 -0.002821463 2 6 -0.007359027 -0.013010669 0.002622656 3 6 0.001401234 0.013003231 0.007693228 4 6 0.001184799 -0.003121426 -0.003594224 5 6 0.000327210 -0.000110548 -0.000272792 6 6 -0.000147576 -0.000138546 0.000010220 7 6 -0.000010488 0.000004389 0.000104595 8 6 -0.000175907 -0.000082601 -0.000011735 9 6 0.000158518 0.000151486 -0.000013800 10 6 -0.000046429 0.000052068 -0.000021375 11 1 0.000175947 0.000072889 -0.000104000 12 1 0.000022662 0.000082835 -0.000064511 13 1 -0.000041263 -0.000022337 -0.000022416 14 1 -0.000147931 -0.000131556 0.000051888 15 1 -0.000012758 -0.000108794 0.000035674 16 1 0.000335262 -0.000350301 -0.000292970 17 6 0.000070934 0.000113954 -0.000416108 18 6 0.000039682 -0.000050962 0.000030388 19 6 -0.000064011 -0.000148500 -0.000139041 20 6 0.000101707 0.000077019 0.000138557 21 6 -0.000089050 -0.000005057 0.000062404 22 6 0.000063406 0.000139025 0.000128945 23 1 -0.000023600 0.000108359 0.000027006 24 1 0.000027980 0.000130749 0.000154670 25 1 0.000040305 0.000022866 0.000024185 26 1 0.000043840 -0.000083139 -0.000051726 27 1 0.000003834 -0.000076811 -0.000205582 28 1 0.000084708 0.000349575 -0.000435402 29 1 0.002068751 0.002807961 -0.000549181 30 1 -0.000554440 -0.002803973 -0.002068090 ------------------------------------------------------------------- Cartesian Forces: Max 0.013010669 RMS 0.002438514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458539 RMS 0.000882305 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 9 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00105 0.00238 0.00970 0.01549 0.01659 Eigenvalues --- 0.01750 0.01754 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01766 0.01775 0.01786 Eigenvalues --- 0.01871 0.01888 0.02043 0.02157 0.02298 Eigenvalues --- 0.02453 0.02473 0.02642 0.02666 0.02808 Eigenvalues --- 0.03266 0.12328 0.14238 0.14640 0.15679 Eigenvalues --- 0.15843 0.15961 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16036 0.16078 0.16119 Eigenvalues --- 0.18494 0.20872 0.21809 0.21975 0.22000 Eigenvalues --- 0.22027 0.22289 0.22571 0.22739 0.23722 Eigenvalues --- 0.25348 0.26039 0.30201 0.30544 0.33134 Eigenvalues --- 0.34494 0.34799 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34828 0.34841 Eigenvalues --- 0.34856 0.34936 0.34985 0.35099 0.35297 Eigenvalues --- 0.38230 0.38344 0.38969 0.39628 0.41705 Eigenvalues --- 0.41783 0.41794 0.41961 0.42103 0.43308 Eigenvalues --- 0.49505 0.62776 0.649991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.59382257D-03 EMin= 1.05368939D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04872408 RMS(Int)= 0.00359413 Iteration 2 RMS(Cart)= 0.01079382 RMS(Int)= 0.00047788 Iteration 3 RMS(Cart)= 0.00008232 RMS(Int)= 0.00047677 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047677 Iteration 1 RMS(Cart)= 0.00008982 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00004557 RMS(Int)= 0.00002186 Iteration 3 RMS(Cart)= 0.00002312 RMS(Int)= 0.00002448 Iteration 4 RMS(Cart)= 0.00001173 RMS(Int)= 0.00002607 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.00002693 Iteration 6 RMS(Cart)= 0.00000302 RMS(Int)= 0.00002738 Iteration 7 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002761 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53988 0.00027 0.00000 -0.00345 -0.00345 2.53643 R2 2.78006 -0.00004 0.00000 0.00238 0.00238 2.78244 R3 2.06012 -0.00001 0.00000 0.00044 0.00044 2.06056 R4 2.79506 0.00122 0.00000 0.01097 0.01097 2.80604 R5 2.06386 0.00013 0.00000 0.00018 0.00018 2.06405 R6 2.53988 0.00027 0.00000 -0.00351 -0.00351 2.53637 R7 2.06385 0.00013 0.00000 0.00021 0.00021 2.06406 R8 2.78006 -0.00004 0.00000 0.00197 0.00197 2.78203 R9 2.06012 -0.00001 0.00000 0.00051 0.00051 2.06063 R10 2.65760 -0.00036 0.00000 -0.00221 -0.00221 2.65538 R11 2.66041 -0.00016 0.00000 -0.00017 -0.00017 2.66024 R12 2.63463 -0.00007 0.00000 0.00075 0.00075 2.63538 R13 2.05579 -0.00010 0.00000 -0.00018 -0.00018 2.05561 R14 2.63656 -0.00017 0.00000 -0.00151 -0.00151 2.63506 R15 2.05446 -0.00020 0.00000 -0.00063 -0.00063 2.05383 R16 2.64307 -0.00037 0.00000 0.00004 0.00004 2.64311 R17 2.05351 -0.00004 0.00000 -0.00012 -0.00012 2.05340 R18 2.62998 -0.00007 0.00000 -0.00104 -0.00104 2.62894 R19 2.05438 -0.00010 0.00000 -0.00035 -0.00035 2.05404 R20 2.05327 -0.00020 0.00000 -0.00055 -0.00055 2.05272 R21 2.66040 -0.00016 0.00000 -0.00030 -0.00030 2.66010 R22 2.65760 -0.00036 0.00000 -0.00199 -0.00199 2.65561 R23 2.62998 -0.00007 0.00000 -0.00089 -0.00089 2.62909 R24 2.05327 -0.00020 0.00000 -0.00053 -0.00053 2.05274 R25 2.64306 -0.00037 0.00000 -0.00017 -0.00017 2.64289 R26 2.05438 -0.00010 0.00000 -0.00035 -0.00035 2.05403 R27 2.63657 -0.00018 0.00000 -0.00131 -0.00131 2.63525 R28 2.05351 -0.00004 0.00000 -0.00013 -0.00013 2.05338 R29 2.63463 -0.00007 0.00000 0.00057 0.00057 2.63520 R30 2.05446 -0.00020 0.00000 -0.00061 -0.00061 2.05385 R31 2.05579 -0.00010 0.00000 -0.00020 -0.00020 2.05559 A1 2.22438 -0.00004 0.00000 0.00089 0.00089 2.22527 A2 2.05315 0.00022 0.00000 0.00224 0.00224 2.05539 A3 2.00565 -0.00019 0.00000 -0.00313 -0.00313 2.00252 A4 2.16417 0.00129 0.00000 0.00403 0.00171 2.16589 A5 2.07194 0.00137 0.00000 0.01627 0.01399 2.08592 A6 2.02531 -0.00175 0.00000 0.00428 0.00193 2.02724 A7 2.16423 0.00129 0.00000 0.00403 0.00170 2.16593 A8 2.02527 -0.00175 0.00000 0.00404 0.00167 2.02695 A9 2.07195 0.00136 0.00000 0.01660 0.01429 2.08624 A10 2.22440 -0.00004 0.00000 0.00165 0.00165 2.22604 A11 2.05315 0.00022 0.00000 0.00192 0.00192 2.05507 A12 2.00564 -0.00018 0.00000 -0.00357 -0.00357 2.00206 A13 2.07234 0.00002 0.00000 -0.00051 -0.00051 2.07183 A14 2.15345 0.00002 0.00000 0.00090 0.00090 2.15436 A15 2.05739 -0.00004 0.00000 -0.00039 -0.00039 2.05700 A16 2.11695 -0.00001 0.00000 0.00060 0.00060 2.11755 A17 2.07746 -0.00003 0.00000 0.00079 0.00079 2.07825 A18 2.08877 0.00005 0.00000 -0.00139 -0.00139 2.08738 A19 2.09532 0.00006 0.00000 -0.00022 -0.00022 2.09510 A20 2.09011 -0.00001 0.00000 -0.00133 -0.00133 2.08879 A21 2.09775 -0.00004 0.00000 0.00155 0.00155 2.09930 A22 2.08444 -0.00004 0.00000 -0.00034 -0.00034 2.08411 A23 2.10016 0.00004 0.00000 0.00212 0.00212 2.10228 A24 2.09857 -0.00000 0.00000 -0.00178 -0.00178 2.09679 A25 2.10207 -0.00001 0.00000 0.00024 0.00024 2.10230 A26 2.09418 -0.00003 0.00000 -0.00149 -0.00149 2.09270 A27 2.08692 0.00004 0.00000 0.00126 0.00126 2.08818 A28 2.11016 0.00005 0.00000 0.00012 0.00012 2.11028 A29 2.09188 -0.00003 0.00000 0.00033 0.00033 2.09221 A30 2.08109 -0.00002 0.00000 -0.00043 -0.00043 2.08067 A31 2.15344 0.00002 0.00000 0.00067 0.00067 2.15412 A32 2.07235 0.00002 0.00000 -0.00024 -0.00024 2.07211 A33 2.05739 -0.00004 0.00000 -0.00043 -0.00043 2.05696 A34 2.11017 0.00005 0.00000 0.00031 0.00031 2.11048 A35 2.09188 -0.00003 0.00000 -0.00025 -0.00024 2.09163 A36 2.08109 -0.00002 0.00000 -0.00007 -0.00007 2.08102 A37 2.10206 -0.00001 0.00000 0.00007 0.00007 2.10212 A38 2.08692 0.00004 0.00000 0.00119 0.00119 2.08811 A39 2.09420 -0.00003 0.00000 -0.00126 -0.00126 2.09294 A40 2.08444 -0.00004 0.00000 -0.00032 -0.00032 2.08412 A41 2.09858 -0.00000 0.00000 -0.00169 -0.00169 2.09689 A42 2.10015 0.00004 0.00000 0.00201 0.00201 2.10217 A43 2.09534 0.00006 0.00000 -0.00006 -0.00006 2.09527 A44 2.09774 -0.00004 0.00000 0.00113 0.00112 2.09886 A45 2.09011 -0.00001 0.00000 -0.00107 -0.00107 2.08904 A46 2.11693 -0.00001 0.00000 0.00043 0.00043 2.11736 A47 2.07746 -0.00003 0.00000 0.00094 0.00094 2.07840 A48 2.08878 0.00004 0.00000 -0.00137 -0.00137 2.08742 D1 3.03840 0.00240 0.00000 0.05620 0.05653 3.09494 D2 0.12861 -0.00212 0.00000 -0.07352 -0.07385 0.05476 D3 -0.10484 0.00201 0.00000 0.05470 0.05504 -0.04980 D4 -3.01464 -0.00251 0.00000 -0.07501 -0.07534 -3.08998 D5 0.11964 -0.00015 0.00000 -0.00631 -0.00631 0.11333 D6 -3.02157 -0.00013 0.00000 -0.00635 -0.00635 -3.02792 D7 -3.02034 0.00023 0.00000 -0.00485 -0.00485 -3.02520 D8 0.12163 0.00026 0.00000 -0.00490 -0.00490 0.11674 D9 1.67551 -0.00646 0.00000 0.00000 0.00000 1.67552 D10 -1.69207 -0.00168 0.00000 0.12861 0.12843 -1.56364 D11 -1.69224 -0.00168 0.00000 0.12802 0.12786 -1.56438 D12 1.22336 0.00309 0.00000 0.25663 0.25629 1.47965 D13 3.03856 0.00241 0.00000 0.05461 0.05496 3.09352 D14 -0.10479 0.00201 0.00000 0.05147 0.05181 -0.05297 D15 0.12858 -0.00211 0.00000 -0.07563 -0.07598 0.05260 D16 -3.01476 -0.00251 0.00000 -0.07878 -0.07913 -3.09389 D17 -3.02232 -0.00013 0.00000 -0.03024 -0.03024 -3.05256 D18 0.11893 -0.00015 0.00000 -0.02947 -0.02947 0.08946 D19 0.12098 0.00026 0.00000 -0.02718 -0.02718 0.09380 D20 -3.02096 0.00023 0.00000 -0.02640 -0.02640 -3.04736 D21 3.13234 -0.00006 0.00000 0.00109 0.00109 3.13343 D22 -0.00545 -0.00004 0.00000 0.00133 0.00133 -0.00412 D23 -0.00893 -0.00004 0.00000 0.00036 0.00036 -0.00857 D24 3.13647 -0.00002 0.00000 0.00059 0.00060 3.13706 D25 -3.13228 0.00005 0.00000 -0.00240 -0.00240 -3.13469 D26 0.01964 0.00007 0.00000 -0.00486 -0.00486 0.01478 D27 0.00897 0.00002 0.00000 -0.00163 -0.00163 0.00733 D28 -3.12229 0.00005 0.00000 -0.00409 -0.00409 -3.12639 D29 0.00335 0.00003 0.00000 0.00103 0.00103 0.00438 D30 -3.13955 0.00002 0.00000 0.00063 0.00063 -3.13891 D31 3.14111 0.00001 0.00000 0.00080 0.00080 -3.14128 D32 -0.00178 -0.00000 0.00000 0.00040 0.00040 -0.00138 D33 0.00243 -0.00001 0.00000 -0.00115 -0.00115 0.00128 D34 3.13936 -0.00002 0.00000 -0.00039 -0.00039 3.13897 D35 -3.13786 0.00001 0.00000 -0.00075 -0.00075 -3.13861 D36 -0.00093 -0.00000 0.00000 0.00001 0.00001 -0.00092 D37 -0.00236 -0.00001 0.00000 -0.00012 -0.00012 -0.00248 D38 3.13412 -0.00001 0.00000 0.00186 0.00186 3.13598 D39 -3.13930 0.00000 0.00000 -0.00088 -0.00088 -3.14018 D40 -0.00281 -0.00000 0.00000 0.00109 0.00109 -0.00172 D41 -0.00347 0.00000 0.00000 0.00153 0.00153 -0.00194 D42 3.12785 -0.00002 0.00000 0.00398 0.00398 3.13184 D43 -3.13998 0.00001 0.00000 -0.00042 -0.00043 -3.14040 D44 -0.00865 -0.00002 0.00000 0.00202 0.00202 -0.00663 D45 -3.13220 0.00005 0.00000 -0.00016 -0.00016 -3.13236 D46 0.01975 0.00007 0.00000 0.00008 0.00008 0.01983 D47 0.00901 0.00002 0.00000 -0.00012 -0.00012 0.00889 D48 -3.12222 0.00005 0.00000 0.00012 0.00012 -3.12210 D49 3.13227 -0.00006 0.00000 -0.00133 -0.00133 3.13095 D50 -0.00549 -0.00004 0.00000 -0.00050 -0.00050 -0.00599 D51 -0.00896 -0.00004 0.00000 -0.00137 -0.00137 -0.01032 D52 3.13646 -0.00002 0.00000 -0.00054 -0.00054 3.13593 D53 -0.00347 0.00000 0.00000 0.00068 0.00068 -0.00279 D54 -3.13998 0.00001 0.00000 -0.00027 -0.00027 -3.14026 D55 3.12782 -0.00002 0.00000 0.00044 0.00044 3.12826 D56 -0.00869 -0.00002 0.00000 -0.00052 -0.00052 -0.00920 D57 -0.00242 -0.00001 0.00000 0.00023 0.00023 -0.00219 D58 -3.13932 0.00000 0.00000 -0.00068 -0.00068 -3.13999 D59 3.13407 -0.00001 0.00000 0.00119 0.00119 3.13526 D60 -0.00283 -0.00000 0.00000 0.00028 0.00028 -0.00255 D61 0.00250 -0.00001 0.00000 -0.00170 -0.00170 0.00080 D62 -3.13781 0.00001 0.00000 -0.00020 -0.00020 -3.13800 D63 3.13939 -0.00002 0.00000 -0.00080 -0.00079 3.13860 D64 -0.00091 -0.00000 0.00000 0.00071 0.00071 -0.00021 D65 0.00332 0.00003 0.00000 0.00230 0.00230 0.00562 D66 3.14106 0.00001 0.00000 0.00147 0.00147 -3.14066 D67 -3.13956 0.00002 0.00000 0.00081 0.00081 -3.13875 D68 -0.00182 -0.00000 0.00000 -0.00002 -0.00002 -0.00184 Item Value Threshold Converged? Maximum Force 0.003144 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.186457 0.001800 NO RMS Displacement 0.058829 0.001200 NO Predicted change in Energy=-9.107895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236239 -0.478219 -0.021071 2 6 0 0.181001 0.155042 1.086378 3 6 0 1.437055 -0.170677 1.808273 4 6 0 2.598384 0.477588 1.627883 5 6 0 3.868713 0.256955 2.338464 6 6 0 4.947215 1.118704 2.076325 7 6 0 6.171982 0.965631 2.725457 8 6 0 6.347318 -0.061469 3.652123 9 6 0 5.286669 -0.932831 3.920537 10 6 0 4.065294 -0.777430 3.272880 11 1 0 3.258112 -1.471213 3.489833 12 1 0 5.416196 -1.739429 4.637531 13 1 0 7.299524 -0.188374 4.159984 14 1 0 6.987496 1.649108 2.504052 15 1 0 4.818440 1.922253 1.354524 16 1 0 2.630406 1.260224 0.869256 17 6 0 -1.488267 -0.255288 -0.763163 18 6 0 -2.391060 0.783181 -0.466407 19 6 0 -3.565681 0.939437 -1.195408 20 6 0 -3.870724 0.065282 -2.243630 21 6 0 -2.984901 -0.965646 -2.555371 22 6 0 -1.807326 -1.119429 -1.824436 23 1 0 -1.121153 -1.925597 -2.074446 24 1 0 -3.206670 -1.650817 -3.369376 25 1 0 -4.788781 0.192720 -2.810758 26 1 0 -4.247417 1.749423 -0.949208 27 1 0 -2.167641 1.480929 0.335590 28 1 0 0.411238 -1.249207 -0.439788 29 1 0 -0.466362 0.897883 1.557668 30 1 0 1.359517 -0.928734 2.590805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342219 0.000000 3 C 2.498198 1.484890 0.000000 4 C 3.415802 2.498201 1.342189 0.000000 5 C 4.791504 3.895809 2.525258 1.472188 0.000000 6 C 5.815276 4.962403 3.749077 2.475709 1.405168 7 C 7.119931 6.263824 4.954993 3.770074 2.440704 8 C 7.550448 6.682320 5.246179 4.294489 2.823221 9 C 6.800402 5.940015 4.456688 3.804263 2.434984 10 C 5.426125 4.553903 3.069342 2.536318 1.407739 11 H 5.052027 4.229648 2.799159 2.774874 2.164498 12 H 7.432581 6.603558 5.128279 4.681155 3.415548 13 H 8.622815 7.761337 6.316596 5.381055 3.909823 14 H 7.942550 7.111287 5.882441 4.626492 3.419403 15 H 5.762318 4.969988 4.002500 2.662786 2.154840 16 H 3.468792 2.695952 2.086460 1.090440 2.167608 17 C 1.472404 2.525001 3.895761 4.791130 6.211257 18 C 2.536278 3.069396 4.553952 5.419778 6.879605 19 C 3.804471 4.456394 5.939851 6.795585 8.259797 20 C 4.294722 5.245329 6.681774 7.550362 8.996177 21 C 3.770332 4.953909 6.263151 7.124297 8.509782 22 C 2.476205 3.748408 4.962128 5.820589 7.172279 23 H 2.663517 4.001934 4.969877 5.772131 7.009712 24 H 4.627050 5.881428 7.110770 7.949929 9.288707 25 H 5.381278 6.315680 7.760705 8.622813 10.073272 26 H 4.681172 5.128015 6.603310 7.424551 8.883007 27 H 2.774127 2.799603 4.229709 5.039019 6.476665 28 H 1.090400 2.086650 2.696165 3.469970 4.684159 29 H 2.106900 1.092247 2.197184 3.094228 4.451213 30 H 3.093752 2.196992 1.092255 2.107072 2.786682 6 7 8 9 10 6 C 0.000000 7 C 1.394582 0.000000 8 C 2.415831 1.394412 0.000000 9 C 2.779415 2.411670 1.398676 0.000000 10 C 2.409326 2.788560 2.421582 1.391174 0.000000 11 H 3.399816 3.874676 3.399546 2.142523 1.086254 12 H 3.866348 3.397733 2.157213 1.086949 2.147709 13 H 3.403446 2.158921 1.086610 2.159429 3.405023 14 H 2.151052 1.086841 2.157306 3.400831 3.875364 15 H 1.087782 2.150968 3.398762 3.867191 3.396411 16 H 2.616228 4.009368 4.827697 4.601689 3.462419 17 C 7.167006 8.505324 8.996039 8.264132 6.885080 18 C 7.773567 9.140403 9.697163 9.007635 7.622485 19 C 9.121720 10.497426 11.080069 10.394344 9.008053 20 C 9.875614 11.240925 11.797642 11.083818 9.701671 21 C 9.418895 10.745486 11.244591 10.505110 9.149272 22 C 8.114740 9.419042 9.879787 9.130405 7.783782 23 H 7.957497 9.197178 9.594093 8.830945 7.537335 24 H 10.188805 11.487033 11.962699 11.215844 9.887560 25 H 10.933007 12.303878 12.878127 12.169301 10.786403 26 H 9.700150 11.076162 11.691877 11.036653 9.659823 27 H 7.333658 8.690588 9.267304 8.616544 7.251023 28 H 5.702010 6.936171 7.306950 6.548463 5.230546 29 H 5.442847 6.740618 7.192588 6.483211 5.126844 30 H 4.162724 5.173642 5.172688 4.146170 2.794521 11 12 13 14 15 11 H 0.000000 12 H 2.458958 0.000000 13 H 4.292759 2.486111 0.000000 14 H 4.961499 4.301500 2.493153 0.000000 15 H 4.302300 4.954126 4.298968 2.469985 0.000000 16 H 3.836951 5.564031 5.893045 4.669906 2.336934 17 C 6.488033 8.890545 10.073089 9.281162 7.000060 18 C 7.255844 9.662660 10.782152 9.875766 7.522643 19 C 8.621304 11.039639 12.165724 11.205319 8.818252 20 C 9.276514 11.698472 12.878083 11.956166 9.586272 21 C 8.704901 11.086704 12.307295 11.484049 9.193441 22 C 7.350093 9.711884 10.936857 10.185749 7.953514 23 H 7.095466 9.371352 10.620445 9.974535 7.864003 24 H 9.427324 11.767423 13.008079 12.219152 9.974190 25 H 10.354642 12.780914 13.959354 13.001883 10.613178 26 H 9.295728 11.694835 12.774613 11.754077 9.355577 27 H 6.935647 9.294730 10.346003 9.409944 7.073777 28 H 4.857562 7.146265 8.350554 7.766183 5.718492 29 H 4.818463 7.144611 8.262020 7.551157 5.386996 30 H 2.169608 4.615513 6.188225 6.190876 4.649803 16 17 18 19 20 16 H 0.000000 17 C 4.682418 0.000000 18 C 5.217920 1.407663 0.000000 19 C 6.538902 2.435129 1.391256 0.000000 20 C 7.306342 2.823233 2.421426 1.398559 0.000000 21 C 6.943647 2.440600 2.788335 2.411669 1.394517 22 C 5.710708 1.405290 2.409339 2.779644 2.415962 23 H 5.734896 2.155033 3.396458 3.867408 3.398876 24 H 7.778922 3.419468 3.875151 3.400653 2.157143 25 H 8.350234 3.909827 3.404951 2.159378 1.086602 26 H 7.130959 3.415609 2.147739 1.086947 2.157257 27 H 4.832677 2.164083 1.086263 2.142822 3.399547 28 H 3.596602 2.168079 3.461817 4.601848 4.828759 29 H 3.192988 2.785740 2.795442 4.145713 5.170374 30 H 3.061116 4.451124 5.132643 6.487145 7.191332 21 22 23 24 25 21 C 0.000000 22 C 1.394488 0.000000 23 H 2.150895 1.087770 0.000000 24 H 1.086851 2.151134 2.470168 0.000000 25 H 2.158939 3.403475 4.298943 2.492741 0.000000 26 H 3.397838 3.866572 4.954337 4.301395 2.486316 27 H 3.874442 3.399618 4.302073 4.961269 4.292943 28 H 4.011216 2.618418 2.340477 4.672583 5.894136 29 H 5.170384 4.160091 4.646831 6.187158 6.185767 30 H 6.734869 5.436875 5.376990 7.542893 8.260515 26 27 28 29 30 26 H 0.000000 27 H 2.459321 0.000000 28 H 5.563663 3.834771 0.000000 29 H 4.615834 2.174343 3.061046 0.000000 30 H 7.151358 4.830457 3.191619 2.781679 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4326015 0.1441871 0.1426517 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.5829608531 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.004277 -0.000871 0.007532 Rot= 1.000000 0.000223 0.000062 -0.000049 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101339430 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840089 0.001241225 -0.002355139 2 6 -0.001459463 -0.004203500 0.002284167 3 6 -0.001368698 0.004090346 0.002546810 4 6 0.001539937 -0.001064687 -0.001974926 5 6 -0.000524905 -0.000314226 -0.000124857 6 6 0.000503780 0.000376187 0.000025899 7 6 -0.000251243 0.000168751 -0.000351616 8 6 -0.000104310 -0.000415014 0.000286480 9 6 0.000402392 0.000156339 0.000097804 10 6 -0.000258695 -0.000020855 -0.000080097 11 1 -0.000004467 0.000013402 0.000001131 12 1 -0.000109208 -0.000065609 -0.000010363 13 1 0.000066084 0.000155097 -0.000077035 14 1 0.000102606 -0.000056740 0.000082924 15 1 -0.000107099 -0.000048077 -0.000006249 16 1 -0.000108722 -0.000017251 0.000190947 17 6 0.000359075 0.000137498 0.000423522 18 6 0.000278063 0.000083224 0.000198454 19 6 -0.000218439 -0.000118879 -0.000269382 20 6 -0.000221043 0.000296226 0.000275482 21 6 0.000380501 -0.000071747 -0.000073843 22 6 -0.000226466 -0.000332996 -0.000350757 23 1 0.000057404 0.000029877 0.000107451 24 1 -0.000098125 0.000034268 -0.000029923 25 1 0.000033613 -0.000144043 -0.000104501 26 1 0.000065218 0.000070951 0.000069898 27 1 -0.000044621 -0.000031153 0.000042525 28 1 -0.000098140 0.000003089 0.000169227 29 1 0.000762491 0.000450648 -0.000222312 30 1 -0.000187607 -0.000402349 -0.000771720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203500 RMS 0.000881652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504925 RMS 0.000350524 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 9 out of 31 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= -9.75D-04 DEPred=-9.11D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.5579D+00 1.1134D+00 Trust test= 1.07D+00 RLast= 3.71D-01 DXMaxT set to 1.11D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00239 0.00837 0.01553 0.01659 Eigenvalues --- 0.01750 0.01754 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01775 0.01785 Eigenvalues --- 0.01823 0.01889 0.02041 0.02151 0.02300 Eigenvalues --- 0.02452 0.02475 0.02654 0.02661 0.02818 Eigenvalues --- 0.03266 0.12433 0.14297 0.14621 0.15697 Eigenvalues --- 0.15963 0.15969 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16039 0.16082 0.16146 Eigenvalues --- 0.18414 0.20866 0.21799 0.21956 0.22000 Eigenvalues --- 0.22008 0.22281 0.22563 0.22739 0.23722 Eigenvalues --- 0.25347 0.26040 0.30208 0.30543 0.33346 Eigenvalues --- 0.34555 0.34804 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34828 0.34841 Eigenvalues --- 0.34863 0.34960 0.35001 0.35151 0.35298 Eigenvalues --- 0.38227 0.38342 0.38969 0.39658 0.41711 Eigenvalues --- 0.41783 0.41794 0.41972 0.42104 0.43308 Eigenvalues --- 0.49515 0.62713 0.649991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.11170483D-05 EMin= 1.04976065D-03 Quartic linear search produced a step of 0.34784. Iteration 1 RMS(Cart)= 0.05061780 RMS(Int)= 0.00067405 Iteration 2 RMS(Cart)= 0.00148077 RMS(Int)= 0.00024585 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00024585 Iteration 1 RMS(Cart)= 0.00005102 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00001229 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00001376 Iteration 4 RMS(Cart)= 0.00000670 RMS(Int)= 0.00001466 Iteration 5 RMS(Cart)= 0.00000340 RMS(Int)= 0.00001515 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001540 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53643 0.00066 -0.00120 0.00177 0.00058 2.53700 R2 2.78244 -0.00046 0.00083 -0.00250 -0.00167 2.78077 R3 2.06056 -0.00013 0.00015 -0.00047 -0.00032 2.06024 R4 2.80604 -0.00099 0.00382 -0.00515 -0.00134 2.80470 R5 2.06405 -0.00024 0.00006 -0.00111 -0.00105 2.06300 R6 2.53637 0.00071 -0.00122 0.00186 0.00064 2.53701 R7 2.06406 -0.00026 0.00007 -0.00114 -0.00107 2.06300 R8 2.78203 -0.00031 0.00068 -0.00151 -0.00083 2.78120 R9 2.06063 -0.00015 0.00018 -0.00057 -0.00039 2.06024 R10 2.65538 0.00038 -0.00077 0.00202 0.00125 2.65663 R11 2.66024 -0.00000 -0.00006 0.00013 0.00008 2.66032 R12 2.63538 -0.00013 0.00026 -0.00062 -0.00037 2.63501 R13 2.05561 -0.00002 -0.00006 0.00006 -0.00000 2.05561 R14 2.63506 0.00027 -0.00052 0.00110 0.00058 2.63564 R15 2.05383 0.00002 -0.00022 0.00028 0.00006 2.05390 R16 2.64311 -0.00010 0.00002 -0.00028 -0.00026 2.64285 R17 2.05340 0.00000 -0.00004 0.00004 0.00000 2.05340 R18 2.62894 0.00024 -0.00036 0.00098 0.00062 2.62956 R19 2.05404 0.00003 -0.00012 0.00021 0.00009 2.05413 R20 2.05272 -0.00001 -0.00019 0.00019 0.00000 2.05272 R21 2.66010 -0.00001 -0.00011 0.00022 0.00011 2.66021 R22 2.65561 0.00030 -0.00069 0.00174 0.00105 2.65666 R23 2.62909 0.00022 -0.00031 0.00072 0.00041 2.62951 R24 2.05274 0.00000 -0.00018 0.00022 0.00004 2.05278 R25 2.64289 -0.00004 -0.00006 -0.00001 -0.00007 2.64283 R26 2.05403 0.00003 -0.00012 0.00020 0.00008 2.05411 R27 2.63525 0.00024 -0.00046 0.00091 0.00045 2.63571 R28 2.05338 0.00001 -0.00005 0.00005 0.00000 2.05338 R29 2.63520 -0.00009 0.00020 -0.00052 -0.00032 2.63488 R30 2.05385 0.00002 -0.00021 0.00026 0.00005 2.05390 R31 2.05559 -0.00001 -0.00007 0.00009 0.00002 2.05561 A1 2.22527 -0.00015 0.00031 0.00185 0.00216 2.22744 A2 2.05539 0.00001 0.00078 -0.00191 -0.00113 2.05426 A3 2.00252 0.00013 -0.00109 0.00006 -0.00103 2.00149 A4 2.16589 0.00016 0.00060 -0.00216 -0.00277 2.16312 A5 2.08592 0.00045 0.00486 0.00127 0.00494 2.09087 A6 2.02724 -0.00047 0.00067 0.00162 0.00108 2.02833 A7 2.16593 0.00013 0.00059 -0.00184 -0.00245 2.16348 A8 2.02695 -0.00046 0.00058 0.00186 0.00123 2.02817 A9 2.08624 0.00046 0.00497 0.00066 0.00443 2.09067 A10 2.22604 -0.00013 0.00057 0.00076 0.00133 2.22737 A11 2.05507 -0.00000 0.00067 -0.00153 -0.00087 2.05420 A12 2.00206 0.00014 -0.00124 0.00080 -0.00045 2.00161 A13 2.07183 0.00002 -0.00018 -0.00031 -0.00049 2.07135 A14 2.15436 -0.00005 0.00031 0.00082 0.00113 2.15549 A15 2.05700 0.00003 -0.00014 -0.00051 -0.00065 2.05635 A16 2.11755 -0.00008 0.00021 0.00004 0.00024 2.11779 A17 2.07825 -0.00008 0.00027 -0.00120 -0.00093 2.07732 A18 2.08738 0.00016 -0.00048 0.00118 0.00069 2.08807 A19 2.09510 0.00006 -0.00008 0.00029 0.00021 2.09531 A20 2.08879 0.00012 -0.00046 0.00103 0.00057 2.08936 A21 2.09930 -0.00017 0.00054 -0.00132 -0.00078 2.09852 A22 2.08411 0.00002 -0.00012 -0.00013 -0.00025 2.08385 A23 2.10228 -0.00020 0.00074 -0.00158 -0.00084 2.10144 A24 2.09679 0.00018 -0.00062 0.00172 0.00109 2.09789 A25 2.10230 -0.00001 0.00008 0.00008 0.00016 2.10247 A26 2.09270 0.00013 -0.00052 0.00134 0.00083 2.09352 A27 2.08818 -0.00012 0.00044 -0.00142 -0.00099 2.08719 A28 2.11028 -0.00001 0.00004 0.00026 0.00030 2.11059 A29 2.09221 -0.00000 0.00011 0.00046 0.00057 2.09278 A30 2.08067 0.00001 -0.00015 -0.00070 -0.00086 2.07981 A31 2.15412 -0.00010 0.00023 0.00118 0.00142 2.15553 A32 2.07211 0.00002 -0.00008 -0.00079 -0.00087 2.07124 A33 2.05696 0.00008 -0.00015 -0.00040 -0.00055 2.05641 A34 2.11048 -0.00006 0.00011 0.00005 0.00015 2.11064 A35 2.09163 0.00005 -0.00009 0.00113 0.00104 2.09267 A36 2.08102 0.00001 -0.00002 -0.00112 -0.00115 2.07987 A37 2.10212 0.00000 0.00002 0.00024 0.00026 2.10239 A38 2.08811 -0.00012 0.00041 -0.00143 -0.00102 2.08709 A39 2.09294 0.00011 -0.00044 0.00120 0.00076 2.09370 A40 2.08412 0.00003 -0.00011 -0.00014 -0.00025 2.08387 A41 2.09689 0.00017 -0.00059 0.00163 0.00105 2.09794 A42 2.10217 -0.00020 0.00070 -0.00149 -0.00079 2.10137 A43 2.09527 0.00003 -0.00002 0.00010 0.00008 2.09535 A44 2.09886 -0.00012 0.00039 -0.00087 -0.00048 2.09838 A45 2.08904 0.00010 -0.00037 0.00078 0.00040 2.08945 A46 2.11736 -0.00008 0.00015 0.00020 0.00034 2.11770 A47 2.07840 -0.00009 0.00033 -0.00126 -0.00094 2.07746 A48 2.08742 0.00017 -0.00048 0.00109 0.00061 2.08802 D1 3.09494 0.00086 0.01966 0.00381 0.02364 3.11857 D2 0.05476 -0.00077 -0.02569 -0.00528 -0.03113 0.02362 D3 -0.04980 0.00089 0.01914 0.00639 0.02569 -0.02411 D4 -3.08998 -0.00074 -0.02621 -0.00271 -0.02908 -3.11906 D5 0.11333 -0.00002 -0.00219 -0.05402 -0.05622 0.05711 D6 -3.02792 -0.00003 -0.00221 -0.05578 -0.05799 -3.08591 D7 -3.02520 -0.00004 -0.00169 -0.05653 -0.05822 -3.08341 D8 0.11674 -0.00006 -0.00170 -0.05828 -0.05999 0.05675 D9 1.67552 -0.00250 0.00000 0.00000 0.00000 1.67552 D10 -1.56364 -0.00087 0.04467 0.00816 0.05274 -1.51090 D11 -1.56438 -0.00087 0.04448 0.00881 0.05319 -1.51119 D12 1.47965 0.00076 0.08915 0.01697 0.10593 1.58558 D13 3.09352 0.00091 0.01912 0.00602 0.02530 3.11882 D14 -0.05297 0.00093 0.01802 0.01051 0.02869 -0.02428 D15 0.05260 -0.00073 -0.02643 -0.00246 -0.02904 0.02356 D16 -3.09389 -0.00072 -0.02752 0.00203 -0.02565 -3.11954 D17 -3.05256 -0.00001 -0.01052 -0.02932 -0.03984 -3.09240 D18 0.08946 -0.00002 -0.01025 -0.02838 -0.03863 0.05083 D19 0.09380 -0.00003 -0.00945 -0.03368 -0.04314 0.05066 D20 -3.04736 -0.00003 -0.00918 -0.03275 -0.04193 -3.08930 D21 3.13343 0.00003 0.00038 0.00522 0.00560 3.13903 D22 -0.00412 -0.00000 0.00046 0.00189 0.00235 -0.00178 D23 -0.00857 0.00003 0.00012 0.00434 0.00447 -0.00410 D24 3.13706 0.00000 0.00021 0.00100 0.00121 3.13827 D25 -3.13469 -0.00000 -0.00084 -0.00314 -0.00397 -3.13866 D26 0.01478 -0.00001 -0.00169 -0.00545 -0.00714 0.00763 D27 0.00733 -0.00001 -0.00057 -0.00221 -0.00278 0.00455 D28 -3.12639 -0.00001 -0.00142 -0.00452 -0.00595 -3.13234 D29 0.00438 -0.00004 0.00036 -0.00341 -0.00306 0.00132 D30 -3.13891 -0.00002 0.00022 -0.00169 -0.00147 -3.14038 D31 -3.14128 -0.00001 0.00028 -0.00006 0.00022 -3.14106 D32 -0.00138 0.00001 0.00014 0.00166 0.00180 0.00042 D33 0.00128 0.00001 -0.00040 0.00025 -0.00015 0.00112 D34 3.13897 0.00002 -0.00014 0.00252 0.00238 3.14135 D35 -3.13861 -0.00000 -0.00026 -0.00149 -0.00175 -3.14035 D36 -0.00092 0.00000 0.00000 0.00078 0.00078 -0.00013 D37 -0.00248 0.00001 -0.00004 0.00185 0.00181 -0.00066 D38 3.13598 -0.00001 0.00065 0.00180 0.00244 3.13842 D39 -3.14018 0.00000 -0.00031 -0.00040 -0.00071 -3.14089 D40 -0.00172 -0.00001 0.00038 -0.00046 -0.00008 -0.00180 D41 -0.00194 -0.00001 0.00053 -0.00085 -0.00031 -0.00225 D42 3.13184 -0.00001 0.00139 0.00146 0.00284 3.13468 D43 -3.14040 0.00000 -0.00015 -0.00079 -0.00094 -3.14134 D44 -0.00663 0.00001 0.00070 0.00151 0.00222 -0.00441 D45 -3.13236 -0.00002 -0.00006 -0.00563 -0.00569 -3.13805 D46 0.01983 -0.00005 0.00003 -0.01189 -0.01186 0.00797 D47 0.00889 -0.00000 -0.00004 -0.00389 -0.00393 0.00496 D48 -3.12210 -0.00003 0.00004 -0.01015 -0.01011 -3.13221 D49 3.13095 0.00005 -0.00046 0.00896 0.00850 3.13944 D50 -0.00599 0.00002 -0.00017 0.00449 0.00431 -0.00167 D51 -0.01032 0.00003 -0.00048 0.00730 0.00682 -0.00350 D52 3.13593 0.00000 -0.00019 0.00283 0.00264 3.13857 D53 -0.00279 -0.00001 0.00024 0.00069 0.00093 -0.00186 D54 -3.14026 -0.00000 -0.00009 -0.00115 -0.00124 -3.14149 D55 3.12826 0.00002 0.00015 0.00692 0.00707 3.13533 D56 -0.00920 0.00003 -0.00018 0.00509 0.00490 -0.00430 D57 -0.00219 -0.00001 0.00008 -0.00072 -0.00064 -0.00283 D58 -3.13999 0.00001 -0.00024 -0.00099 -0.00122 -3.14122 D59 3.13526 -0.00002 0.00042 0.00111 0.00153 3.13679 D60 -0.00255 -0.00000 0.00010 0.00085 0.00095 -0.00160 D61 0.00080 0.00004 -0.00059 0.00406 0.00347 0.00427 D62 -3.13800 0.00000 -0.00007 -0.00154 -0.00161 -3.13961 D63 3.13860 0.00003 -0.00028 0.00434 0.00406 -3.14053 D64 -0.00021 -0.00002 0.00025 -0.00127 -0.00102 -0.00123 D65 0.00562 -0.00006 0.00080 -0.00750 -0.00670 -0.00108 D66 -3.14066 -0.00003 0.00051 -0.00301 -0.00249 3.14003 D67 -3.13875 -0.00001 0.00028 -0.00193 -0.00164 -3.14039 D68 -0.00184 0.00001 -0.00001 0.00256 0.00256 0.00072 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.177166 0.001800 NO RMS Displacement 0.051248 0.001200 NO Predicted change in Energy=-8.743394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255820 -0.489413 0.023995 2 6 0 0.157792 0.157302 1.125383 3 6 0 1.413937 -0.159441 1.849657 4 6 0 2.573063 0.490968 1.660505 5 6 0 3.853661 0.263390 2.349217 6 6 0 4.941752 1.099629 2.044072 7 6 0 6.179176 0.935538 2.665503 8 6 0 6.357877 -0.074954 3.610072 9 6 0 5.287296 -0.918267 3.924052 10 6 0 4.053384 -0.753201 3.302369 11 1 0 3.238161 -1.424255 3.557411 12 1 0 5.417411 -1.710632 4.656711 13 1 0 7.319779 -0.208096 4.097657 14 1 0 7.002198 1.597961 2.410299 15 1 0 4.810007 1.889634 1.308000 16 1 0 2.592818 1.284336 0.912987 17 6 0 -1.492941 -0.262286 -0.739760 18 6 0 -2.417855 0.754634 -0.436295 19 6 0 -3.574110 0.918822 -1.192812 20 6 0 -3.838972 0.073879 -2.275304 21 6 0 -2.930892 -0.935662 -2.593991 22 6 0 -1.773723 -1.099603 -1.833590 23 1 0 -1.070879 -1.890113 -2.087311 24 1 0 -3.122335 -1.598816 -3.433564 25 1 0 -4.743012 0.206037 -2.863481 26 1 0 -4.273336 1.711445 -0.939087 27 1 0 -2.230133 1.426510 0.396386 28 1 0 0.383921 -1.279325 -0.370175 29 1 0 -0.466098 0.939858 1.561455 30 1 0 1.350210 -0.945878 2.604141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342524 0.000000 3 C 2.495999 1.484183 0.000000 4 C 3.412021 2.496241 1.342529 0.000000 5 C 4.781339 3.894672 2.525985 1.471750 0.000000 6 C 5.798321 4.961677 3.750804 2.475536 1.405828 7 C 7.100509 6.263760 4.957024 3.769843 2.441278 8 C 7.534767 6.683463 5.248690 4.294869 2.824063 9 C 6.791207 5.941482 4.458906 3.804819 2.435514 10 C 5.420937 4.554549 3.070766 2.536735 1.407780 11 H 5.056368 4.231401 2.800709 2.776452 2.164883 12 H 7.425563 6.604775 5.129674 4.681304 3.415641 13 H 8.606020 7.762860 6.319402 5.381424 3.910667 14 H 7.920253 7.111428 5.884849 4.626539 3.420248 15 H 5.742050 4.967638 4.003173 2.661663 2.154855 16 H 3.471488 2.691592 2.086050 1.090232 2.166752 17 C 1.471522 2.525814 3.894304 4.781324 6.197118 18 C 2.536516 3.070765 4.554529 5.419903 6.879848 19 C 3.804575 4.458815 5.941371 6.790597 8.255140 20 C 4.294537 5.248404 6.683022 7.535167 8.977678 21 C 3.769483 4.956640 6.263072 7.101375 8.479575 22 C 2.475274 3.750477 4.960986 5.799410 7.142903 23 H 2.661559 4.002867 4.966815 5.744039 6.969322 24 H 4.626273 5.884486 7.110696 7.921761 9.250562 25 H 5.381084 6.319121 7.762427 8.606543 10.053770 26 H 4.680998 5.129552 6.604725 7.424327 8.885826 27 H 2.776211 2.800806 4.231605 5.054100 6.494532 28 H 1.090230 2.086079 2.691232 3.471303 4.670563 29 H 2.109695 1.091692 2.196827 3.073729 4.442802 30 H 3.073246 2.196722 1.091691 2.109584 2.791878 6 7 8 9 10 6 C 0.000000 7 C 1.394389 0.000000 8 C 2.416073 1.394718 0.000000 9 C 2.779501 2.411636 1.398536 0.000000 10 C 2.409458 2.788625 2.421857 1.391501 0.000000 11 H 3.400354 3.874751 3.399414 2.142290 1.086255 12 H 3.866484 3.398148 2.157631 1.086997 2.147437 13 H 3.403288 2.158690 1.086610 2.159969 3.405725 14 H 2.151254 1.086875 2.157138 3.400549 3.875468 15 H 1.087781 2.151217 3.399271 3.867278 3.396257 16 H 2.613611 4.006861 4.826759 4.601976 3.463229 17 C 7.142116 8.478914 8.977276 8.255488 6.880518 18 C 7.773999 9.141270 9.699215 9.010026 7.624179 19 C 9.112081 10.488730 11.076988 10.396236 9.010049 20 C 9.839221 11.203451 11.774359 11.077235 9.699679 21 C 9.361226 10.684428 11.203234 10.489223 9.142235 22 C 8.060427 9.361209 9.839018 9.112700 7.775168 23 H 7.884073 9.117940 9.536319 8.803826 7.523250 24 H 10.115118 11.407878 11.908375 11.194622 9.878198 25 H 10.893908 12.263606 12.853622 12.163131 10.784917 26 H 9.705226 11.083777 11.700803 11.044058 9.664301 27 H 7.365980 8.723900 9.291722 8.628682 7.257993 28 H 5.679951 6.906949 7.278807 6.527928 5.218175 29 H 5.431693 6.736364 7.196757 6.491228 5.130589 30 H 4.170965 5.182896 5.181423 4.152539 2.798535 11 12 13 14 15 11 H 0.000000 12 H 2.457561 0.000000 13 H 4.293078 2.487802 0.000000 14 H 4.961616 4.301709 2.491962 0.000000 15 H 4.302605 4.954263 4.299025 2.470999 0.000000 16 H 3.840041 5.564497 5.891829 4.667220 2.332027 17 C 6.496090 8.886652 10.053238 9.249367 6.967872 18 C 7.258633 9.664763 10.784484 9.876826 7.521488 19 C 8.629117 11.044383 12.162888 11.193835 8.802839 20 C 9.292512 11.701193 12.853477 11.908344 9.536345 21 C 8.725576 11.084558 12.263106 11.407385 9.117530 22 C 7.367989 9.706171 10.893404 10.114555 7.883567 23 H 7.116722 9.360126 10.558701 9.877739 7.771708 24 H 9.453048 11.764027 12.949562 12.119253 9.877944 25 H 10.372311 12.785191 13.933409 12.949910 10.559164 26 H 9.299124 11.701887 12.784904 11.763033 9.358862 27 H 6.929731 9.299299 10.371701 9.450989 7.114008 28 H 4.857327 7.126825 8.319567 7.733784 5.696386 29 H 4.826427 7.156912 8.268616 7.545136 5.366899 30 H 2.168393 4.619526 6.197635 6.201102 4.657285 16 17 18 19 20 16 H 0.000000 17 C 4.670872 0.000000 18 C 5.216128 1.407723 0.000000 19 C 6.526791 2.435474 1.391475 0.000000 20 C 7.279995 2.823961 2.421767 1.398524 0.000000 21 C 6.909317 2.441170 2.788542 2.411669 1.394756 22 C 5.682739 1.405845 2.409468 2.779573 2.416076 23 H 5.701016 2.154959 3.396305 3.867352 3.399256 24 H 7.737444 3.420207 3.875389 3.400525 2.157091 25 H 8.320988 3.910560 3.405664 2.159984 1.086604 26 H 7.124372 3.415545 2.147347 1.086989 2.157723 27 H 4.852623 2.164789 1.086284 2.142328 3.399397 28 H 3.619129 2.166466 3.462847 4.601586 4.826334 29 H 3.145814 2.791980 2.799048 4.152851 5.181401 30 H 3.062341 4.442125 5.131695 6.491755 7.195588 21 22 23 24 25 21 C 0.000000 22 C 1.394320 0.000000 23 H 2.151127 1.087782 0.000000 24 H 1.086879 2.151253 2.470977 0.000000 25 H 2.158676 3.403241 4.298936 2.491802 0.000000 26 H 3.398241 3.866548 4.954329 4.301749 2.487999 27 H 3.874697 3.400345 4.302628 4.961566 4.293116 28 H 4.006425 2.613294 2.331964 4.666932 5.891377 29 H 5.182714 4.170805 4.657037 6.200861 6.197625 30 H 6.734130 5.429184 5.363112 7.542139 8.267354 26 27 28 29 30 26 H 0.000000 27 H 2.457510 0.000000 28 H 5.564029 3.839589 0.000000 29 H 4.619862 2.169340 3.062434 0.000000 30 H 7.158219 4.829209 3.145069 2.818185 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3940871 0.1444752 0.1434345 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8496942594 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002362 0.000150 0.004000 Rot= 1.000000 -0.000080 -0.000046 -0.000033 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101440221 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297024 0.000407669 -0.000782148 2 6 -0.000456311 -0.001276768 0.000642215 3 6 -0.000317971 0.001267715 0.000773293 4 6 0.000614447 -0.000409779 -0.000612429 5 6 0.000029481 -0.000146406 0.000027059 6 6 0.000122498 0.000039793 -0.000075151 7 6 -0.000176546 0.000114546 -0.000106084 8 6 -0.000151778 -0.000142311 0.000162723 9 6 0.000151033 0.000048956 -0.000038454 10 6 -0.000107161 -0.000010126 -0.000013966 11 1 -0.000037547 0.000058881 -0.000002634 12 1 -0.000034899 -0.000012304 -0.000012206 13 1 0.000034363 0.000051251 -0.000061841 14 1 0.000048810 -0.000042841 0.000032591 15 1 -0.000035856 -0.000007170 0.000024301 16 1 -0.000048446 -0.000007454 -0.000010132 17 6 -0.000125385 0.000093068 -0.000044144 18 6 0.000082120 0.000038823 0.000127079 19 6 -0.000101417 -0.000118606 -0.000090859 20 6 0.000055725 0.000274820 0.000060203 21 6 -0.000016176 -0.000261937 0.000233246 22 6 0.000070468 0.000049120 -0.000219433 23 1 0.000019115 0.000035081 0.000033404 24 1 -0.000040288 0.000044769 -0.000028591 25 1 0.000035672 -0.000041466 -0.000065916 26 1 0.000007168 0.000000355 0.000022131 27 1 0.000029405 -0.000039270 -0.000007381 28 1 0.000041576 -0.000002814 0.000063193 29 1 0.000003758 0.000027535 -0.000014961 30 1 0.000007117 -0.000033128 -0.000015110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276768 RMS 0.000277819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968714 RMS 0.000133311 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 9 out of 31 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= -1.01D-04 DEPred=-8.74D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.8724D+00 6.2906D-01 Trust test= 1.15D+00 RLast= 2.10D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 Eigenvalues --- 0.00097 0.00233 0.00797 0.01553 0.01659 Eigenvalues --- 0.01750 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01775 0.01790 Eigenvalues --- 0.01814 0.01911 0.02040 0.02168 0.02300 Eigenvalues --- 0.02452 0.02469 0.02653 0.02661 0.02822 Eigenvalues --- 0.03266 0.12490 0.14339 0.14554 0.15723 Eigenvalues --- 0.15964 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16039 0.16080 0.16153 Eigenvalues --- 0.18367 0.20835 0.21804 0.21956 0.22000 Eigenvalues --- 0.22007 0.22270 0.22573 0.22763 0.23723 Eigenvalues --- 0.25359 0.26071 0.30224 0.30542 0.33433 Eigenvalues --- 0.34433 0.34803 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34826 0.34836 Eigenvalues --- 0.34858 0.34952 0.35011 0.35153 0.35301 Eigenvalues --- 0.38226 0.38343 0.38972 0.39636 0.41712 Eigenvalues --- 0.41784 0.41794 0.41968 0.42103 0.43310 Eigenvalues --- 0.49525 0.62565 0.650001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.76565361D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25194 -0.25194 Iteration 1 RMS(Cart)= 0.02355820 RMS(Int)= 0.00015701 Iteration 2 RMS(Cart)= 0.00025562 RMS(Int)= 0.00002102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002102 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53700 0.00023 0.00014 0.00025 0.00040 2.53740 R2 2.78077 -0.00001 -0.00042 0.00050 0.00008 2.78085 R3 2.06024 0.00000 -0.00008 0.00012 0.00004 2.06028 R4 2.80470 -0.00005 -0.00034 0.00018 -0.00016 2.80454 R5 2.06300 0.00001 -0.00026 0.00016 -0.00010 2.06290 R6 2.53701 0.00022 0.00016 0.00021 0.00037 2.53739 R7 2.06300 0.00001 -0.00027 0.00021 -0.00006 2.06294 R8 2.78120 -0.00016 -0.00021 -0.00019 -0.00040 2.78081 R9 2.06024 0.00000 -0.00010 0.00013 0.00003 2.06027 R10 2.65663 -0.00001 0.00031 -0.00023 0.00008 2.65671 R11 2.66032 -0.00009 0.00002 -0.00022 -0.00020 2.66012 R12 2.63501 -0.00013 -0.00009 -0.00023 -0.00032 2.63469 R13 2.05561 -0.00002 -0.00000 -0.00005 -0.00005 2.05556 R14 2.63564 0.00010 0.00015 0.00006 0.00021 2.63584 R15 2.05390 0.00000 0.00002 -0.00001 0.00001 2.05391 R16 2.64285 -0.00010 -0.00007 -0.00023 -0.00030 2.64255 R17 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05339 R18 2.62956 -0.00000 0.00016 -0.00010 0.00006 2.62961 R19 2.05413 -0.00000 0.00002 -0.00004 -0.00002 2.05411 R20 2.05272 -0.00001 0.00000 -0.00007 -0.00007 2.05266 R21 2.66021 -0.00005 0.00003 -0.00006 -0.00003 2.66018 R22 2.65666 0.00000 0.00026 -0.00016 0.00011 2.65677 R23 2.62951 0.00004 0.00010 -0.00002 0.00008 2.62959 R24 2.05278 -0.00002 0.00001 -0.00014 -0.00013 2.05265 R25 2.64283 -0.00010 -0.00002 -0.00024 -0.00026 2.64257 R26 2.05411 0.00000 0.00002 -0.00002 -0.00000 2.05411 R27 2.63571 0.00008 0.00011 -0.00002 0.00009 2.63580 R28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63488 -0.00007 -0.00008 -0.00011 -0.00019 2.63469 R30 2.05390 0.00000 0.00001 -0.00001 0.00000 2.05390 R31 2.05561 -0.00002 0.00001 -0.00007 -0.00006 2.05555 A1 2.22744 -0.00022 0.00055 -0.00017 0.00037 2.22781 A2 2.05426 0.00004 -0.00028 -0.00016 -0.00045 2.05381 A3 2.00149 0.00019 -0.00026 0.00033 0.00007 2.00156 A4 2.16312 0.00020 -0.00070 0.00116 0.00036 2.16348 A5 2.09087 -0.00008 0.00124 -0.00101 0.00013 2.09100 A6 2.02833 -0.00010 0.00027 -0.00048 -0.00031 2.02801 A7 2.16348 0.00017 -0.00062 0.00116 0.00044 2.16392 A8 2.02817 -0.00009 0.00031 -0.00036 -0.00015 2.02802 A9 2.09067 -0.00006 0.00112 -0.00114 -0.00013 2.09055 A10 2.22737 -0.00022 0.00033 -0.00070 -0.00037 2.22700 A11 2.05420 0.00006 -0.00022 0.00026 0.00004 2.05424 A12 2.00161 0.00016 -0.00011 0.00044 0.00033 2.00194 A13 2.07135 0.00004 -0.00012 -0.00006 -0.00019 2.07116 A14 2.15549 -0.00017 0.00028 -0.00038 -0.00010 2.15539 A15 2.05635 0.00013 -0.00016 0.00045 0.00028 2.05664 A16 2.11779 -0.00010 0.00006 -0.00036 -0.00030 2.11749 A17 2.07732 0.00002 -0.00023 0.00009 -0.00015 2.07717 A18 2.08807 0.00009 0.00017 0.00027 0.00045 2.08852 A19 2.09531 0.00001 0.00005 0.00004 0.00009 2.09540 A20 2.08936 0.00007 0.00014 0.00035 0.00049 2.08985 A21 2.09852 -0.00008 -0.00020 -0.00039 -0.00058 2.09794 A22 2.08385 0.00004 -0.00006 0.00018 0.00012 2.08397 A23 2.10144 -0.00011 -0.00021 -0.00048 -0.00069 2.10076 A24 2.09789 0.00006 0.00028 0.00030 0.00057 2.09846 A25 2.10247 -0.00005 0.00004 -0.00017 -0.00013 2.10233 A26 2.09352 0.00006 0.00021 0.00018 0.00039 2.09391 A27 2.08719 -0.00002 -0.00025 -0.00000 -0.00025 2.08694 A28 2.11059 -0.00004 0.00008 -0.00014 -0.00006 2.11053 A29 2.09278 -0.00004 0.00014 -0.00019 -0.00005 2.09273 A30 2.07981 0.00007 -0.00022 0.00033 0.00011 2.07992 A31 2.15553 -0.00016 0.00036 -0.00002 0.00033 2.15587 A32 2.07124 0.00006 -0.00022 -0.00018 -0.00040 2.07084 A33 2.05641 0.00010 -0.00014 0.00020 0.00006 2.05648 A34 2.11064 -0.00004 0.00004 -0.00007 -0.00004 2.11060 A35 2.09267 -0.00002 0.00026 -0.00004 0.00022 2.09289 A36 2.07987 0.00006 -0.00029 0.00012 -0.00017 2.07970 A37 2.10239 -0.00003 0.00007 -0.00009 -0.00002 2.10237 A38 2.08709 -0.00001 -0.00026 0.00005 -0.00020 2.08689 A39 2.09370 0.00004 0.00019 0.00003 0.00023 2.09393 A40 2.08387 0.00004 -0.00006 0.00012 0.00006 2.08393 A41 2.09794 0.00006 0.00026 0.00029 0.00055 2.09849 A42 2.10137 -0.00010 -0.00020 -0.00041 -0.00061 2.10077 A43 2.09535 0.00001 0.00002 0.00003 0.00005 2.09540 A44 2.09838 -0.00007 -0.00012 -0.00036 -0.00048 2.09791 A45 2.08945 0.00006 0.00010 0.00033 0.00043 2.08988 A46 2.11770 -0.00008 0.00009 -0.00018 -0.00010 2.11760 A47 2.07746 -0.00001 -0.00024 -0.00009 -0.00033 2.07713 A48 2.08802 0.00009 0.00015 0.00027 0.00042 2.08845 D1 3.11857 0.00025 0.00596 -0.00441 0.00155 3.12013 D2 0.02362 -0.00025 -0.00784 0.00436 -0.00349 0.02013 D3 -0.02411 0.00024 0.00647 -0.00730 -0.00081 -0.02492 D4 -3.11906 -0.00026 -0.00733 0.00148 -0.00586 -3.12492 D5 0.05711 -0.00005 -0.01416 -0.01565 -0.02981 0.02730 D6 -3.08591 -0.00003 -0.01461 -0.01373 -0.02834 -3.11425 D7 -3.08341 -0.00004 -0.01467 -0.01284 -0.02751 -3.11092 D8 0.05675 -0.00002 -0.01511 -0.01092 -0.02604 0.03071 D9 1.67552 -0.00097 0.00000 0.00000 0.00000 1.67552 D10 -1.51090 -0.00048 0.01329 -0.00881 0.00448 -1.50642 D11 -1.51119 -0.00048 0.01340 -0.00850 0.00489 -1.50630 D12 1.58558 0.00001 0.02669 -0.01731 0.00936 1.59495 D13 3.11882 0.00025 0.00637 -0.00444 0.00195 3.12076 D14 -0.02428 0.00024 0.00723 -0.00669 0.00055 -0.02373 D15 0.02356 -0.00025 -0.00732 0.00465 -0.00268 0.02088 D16 -3.11954 -0.00027 -0.00646 0.00240 -0.00408 -3.12362 D17 -3.09240 -0.00002 -0.01004 -0.00521 -0.01525 -3.10765 D18 0.05083 -0.00004 -0.00973 -0.00685 -0.01659 0.03424 D19 0.05066 -0.00001 -0.01087 -0.00302 -0.01389 0.03677 D20 -3.08930 -0.00003 -0.01056 -0.00466 -0.01523 -3.10452 D21 3.13903 -0.00002 0.00141 -0.00214 -0.00072 3.13831 D22 -0.00178 -0.00000 0.00059 -0.00045 0.00014 -0.00164 D23 -0.00410 -0.00001 0.00113 -0.00059 0.00054 -0.00357 D24 3.13827 0.00002 0.00031 0.00109 0.00140 3.13967 D25 -3.13866 0.00001 -0.00100 0.00102 0.00002 -3.13864 D26 0.00763 -0.00000 -0.00180 0.00058 -0.00122 0.00641 D27 0.00455 -0.00001 -0.00070 -0.00060 -0.00130 0.00325 D28 -3.13234 -0.00002 -0.00150 -0.00105 -0.00254 -3.13488 D29 0.00132 0.00001 -0.00077 0.00102 0.00025 0.00157 D30 -3.14038 -0.00000 -0.00037 0.00030 -0.00007 -3.14046 D31 -3.14106 -0.00001 0.00005 -0.00067 -0.00062 3.14150 D32 0.00042 -0.00002 0.00045 -0.00139 -0.00094 -0.00052 D33 0.00112 -0.00000 -0.00004 -0.00025 -0.00029 0.00084 D34 3.14135 -0.00002 0.00060 -0.00115 -0.00055 3.14080 D35 -3.14035 0.00001 -0.00044 0.00048 0.00004 -3.14032 D36 -0.00013 -0.00001 0.00020 -0.00042 -0.00023 -0.00036 D37 -0.00066 -0.00001 0.00046 -0.00093 -0.00047 -0.00114 D38 3.13842 -0.00000 0.00062 -0.00012 0.00049 3.13891 D39 -3.14089 0.00000 -0.00018 -0.00003 -0.00021 -3.14110 D40 -0.00180 0.00002 -0.00002 0.00078 0.00075 -0.00105 D41 -0.00225 0.00002 -0.00008 0.00137 0.00129 -0.00096 D42 3.13468 0.00003 0.00072 0.00181 0.00253 3.13721 D43 -3.14134 0.00001 -0.00024 0.00056 0.00033 -3.14101 D44 -0.00441 0.00002 0.00056 0.00100 0.00156 -0.00285 D45 -3.13805 0.00000 -0.00143 0.00033 -0.00111 -3.13916 D46 0.00797 0.00001 -0.00299 0.00042 -0.00257 0.00539 D47 0.00496 -0.00001 -0.00099 -0.00158 -0.00257 0.00239 D48 -3.13221 -0.00001 -0.00255 -0.00149 -0.00403 -3.13624 D49 3.13944 -0.00004 0.00214 -0.00302 -0.00088 3.13856 D50 -0.00167 -0.00001 0.00109 -0.00096 0.00013 -0.00155 D51 -0.00350 -0.00003 0.00172 -0.00121 0.00051 -0.00299 D52 3.13857 0.00000 0.00067 0.00085 0.00152 3.14009 D53 -0.00186 0.00001 0.00023 0.00094 0.00118 -0.00069 D54 -3.14149 0.00001 -0.00031 0.00085 0.00054 -3.14096 D55 3.13533 0.00000 0.00178 0.00085 0.00263 3.13797 D56 -0.00430 0.00001 0.00124 0.00076 0.00199 -0.00230 D57 -0.00283 0.00004 -0.00016 0.00249 0.00232 -0.00050 D58 -3.14122 0.00002 -0.00031 0.00039 0.00008 -3.14114 D59 3.13679 0.00004 0.00039 0.00258 0.00297 3.13976 D60 -0.00160 0.00001 0.00024 0.00048 0.00072 -0.00087 D61 0.00427 -0.00009 0.00088 -0.00523 -0.00436 -0.00008 D62 -3.13961 -0.00001 -0.00040 -0.00073 -0.00113 -3.14074 D63 -3.14053 -0.00006 0.00102 -0.00313 -0.00211 3.14055 D64 -0.00123 0.00002 -0.00026 0.00138 0.00112 -0.00011 D65 -0.00108 0.00008 -0.00169 0.00465 0.00296 0.00188 D66 3.14003 0.00005 -0.00063 0.00257 0.00194 -3.14121 D67 -3.14039 0.00000 -0.00041 0.00017 -0.00025 -3.14064 D68 0.00072 -0.00003 0.00064 -0.00191 -0.00127 -0.00055 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.064483 0.001800 NO RMS Displacement 0.023576 0.001200 NO Predicted change in Energy=-4.401027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258457 -0.489850 0.028738 2 6 0 0.157196 0.161174 1.127070 3 6 0 1.412935 -0.154415 1.852379 4 6 0 2.573628 0.492682 1.660101 5 6 0 3.853944 0.263665 2.348412 6 6 0 4.949094 1.084248 2.026292 7 6 0 6.186385 0.918470 2.647160 8 6 0 6.358008 -0.078062 3.607896 9 6 0 5.280395 -0.905526 3.938828 10 6 0 4.046157 -0.738281 3.318309 11 1 0 3.224465 -1.395398 3.588296 12 1 0 5.404519 -1.686692 4.684426 13 1 0 7.320340 -0.212145 4.094370 14 1 0 7.015461 1.568167 2.379137 15 1 0 4.822376 1.863494 1.278009 16 1 0 2.594964 1.282880 0.909253 17 6 0 -1.494586 -0.262882 -0.736749 18 6 0 -2.433789 0.736203 -0.418373 19 6 0 -3.587529 0.901560 -1.178545 20 6 0 -3.836105 0.074817 -2.278632 21 6 0 -2.915737 -0.919573 -2.609682 22 6 0 -1.760003 -1.083225 -1.847223 23 1 0 -1.046441 -1.860549 -2.111418 24 1 0 -3.095509 -1.568941 -3.462506 25 1 0 -4.738008 0.207400 -2.869992 26 1 0 -4.297653 1.680579 -0.913230 27 1 0 -2.260197 1.392387 0.429658 28 1 0 0.380133 -1.282298 -0.362260 29 1 0 -0.462503 0.950231 1.557229 30 1 0 1.348853 -0.940120 2.607548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342734 0.000000 3 C 2.496345 1.484099 0.000000 4 C 3.412832 2.496631 1.342727 0.000000 5 C 4.781268 3.894628 2.525741 1.471540 0.000000 6 C 5.795395 4.962152 3.750860 2.475254 1.405870 7 C 7.097570 6.263808 4.956671 3.769296 2.440963 8 C 7.533761 6.682949 5.247992 4.294320 2.823723 9 C 6.792679 5.940623 4.458103 3.804494 2.435405 10 C 5.423348 4.553522 3.069806 2.536389 1.407673 11 H 5.061741 4.229502 2.799122 2.776036 2.164728 12 H 7.428134 6.603317 5.128461 4.680829 3.415427 13 H 8.604920 7.762401 6.318804 5.380866 3.910328 14 H 7.916420 7.112180 5.884986 4.626398 3.420213 15 H 5.737053 4.968358 4.003267 2.661200 2.154779 16 H 3.472735 2.692281 2.086263 1.090247 2.166797 17 C 1.471563 2.526268 3.894744 4.781855 6.196955 18 C 2.536766 3.071198 4.554866 5.427116 6.885781 19 C 3.804769 4.459484 5.941904 6.795951 8.259652 20 C 4.294457 5.249068 6.683579 7.534780 8.976751 21 C 3.769225 4.957242 6.263614 7.096382 8.474157 22 C 2.475067 3.751080 4.961580 5.793544 7.136796 23 H 2.660827 4.002988 4.967003 5.732971 6.958172 24 H 4.626238 5.885372 7.111607 7.913944 9.242300 25 H 5.381000 6.319941 7.763105 8.605995 10.052688 26 H 4.681150 5.130019 6.605045 7.432875 8.893508 27 H 2.776782 2.801082 4.231859 5.068464 6.506793 28 H 1.090252 2.086005 2.691362 3.471588 4.669594 29 H 2.109918 1.091638 2.196502 3.072137 4.441740 30 H 3.071881 2.196522 1.091659 2.109657 2.791367 6 7 8 9 10 6 C 0.000000 7 C 1.394220 0.000000 8 C 2.416087 1.394828 0.000000 9 C 2.779704 2.411677 1.398378 0.000000 10 C 2.409609 2.788520 2.421653 1.391531 0.000000 11 H 3.400419 3.874622 3.399243 2.142358 1.086220 12 H 3.866678 3.398329 2.157719 1.086989 2.147303 13 H 3.402997 2.158370 1.086608 2.160172 3.405784 14 H 2.151407 1.086880 2.156887 3.400330 3.875373 15 H 1.087754 2.151317 3.399438 3.867456 3.396259 16 H 2.613266 4.006423 4.826525 4.602063 3.463323 17 C 7.139340 8.476069 8.976265 8.256778 6.882538 18 C 7.784889 9.150854 9.704101 9.010501 7.624080 19 C 9.120213 10.495985 11.080766 10.396785 9.010213 20 C 9.835194 11.199352 11.772617 11.078288 9.701388 21 C 9.346824 10.670587 11.196819 10.490937 9.145595 22 C 8.044504 9.346194 9.832130 9.114668 7.779023 23 H 7.857412 9.092898 9.524373 8.806044 7.528346 24 H 10.093659 11.387221 11.898836 11.197127 9.882957 25 H 10.889555 12.259158 12.851696 12.164170 10.786609 26 H 9.721046 11.098299 11.707968 11.043977 9.663124 27 H 7.390404 8.745666 9.302520 8.628743 7.256318 28 H 5.672842 6.900186 7.276491 6.530994 5.223244 29 H 5.433541 6.737705 7.195970 6.488199 5.126450 30 H 4.171050 5.182436 5.180297 4.150967 2.796671 11 12 13 14 15 11 H 0.000000 12 H 2.457436 0.000000 13 H 4.293296 2.488539 0.000000 14 H 4.961495 4.301581 2.490880 0.000000 15 H 4.302456 4.954432 4.298836 2.471705 0.000000 16 H 3.840145 5.564521 5.891455 4.667199 2.331193 17 C 6.500619 8.888984 10.052124 9.245669 6.963098 18 C 7.253479 9.661680 10.789219 9.889720 7.536606 19 C 8.625662 11.042210 12.166576 11.203788 8.813993 20 C 9.296990 11.703684 12.851605 11.902999 9.529866 21 C 8.737472 11.091400 12.256510 11.388848 9.096043 22 C 7.381547 9.713752 10.886410 10.094591 7.859894 23 H 7.137489 9.371693 10.546662 9.844565 7.733029 24 H 9.470269 11.774415 12.939752 12.091235 9.846167 25 H 10.376869 12.787794 13.931335 12.944075 10.552227 26 H 9.290190 11.696342 12.792037 11.782991 9.381360 27 H 6.915942 9.291483 10.382260 9.479937 7.148740 28 H 4.869282 7.132814 8.317046 7.724506 5.685070 29 H 4.818811 7.152249 8.268061 7.548333 5.370471 30 H 2.164963 4.617274 6.196712 6.201139 4.657605 16 17 18 19 20 16 H 0.000000 17 C 4.671522 0.000000 18 C 5.229704 1.407707 0.000000 19 C 6.536629 2.435471 1.391517 0.000000 20 C 7.278782 2.823855 2.421670 1.398387 0.000000 21 C 6.899386 2.441063 2.788494 2.411634 1.394805 22 C 5.671185 1.405901 2.409547 2.779632 2.416066 23 H 5.680267 2.154782 3.396212 3.867379 3.399386 24 H 7.721829 3.420306 3.875346 3.400285 2.156845 25 H 8.319364 3.910457 3.405802 2.160197 1.086606 26 H 7.140572 3.415461 2.147258 1.086987 2.157736 27 H 4.880019 2.164852 1.086218 2.142204 3.399164 28 H 3.619718 2.166569 3.463474 4.601945 4.826065 29 H 3.143029 2.792701 2.799068 4.153627 5.182796 30 H 3.062470 4.441635 5.125879 6.488001 7.196433 21 22 23 24 25 21 C 0.000000 22 C 1.394219 0.000000 23 H 2.151271 1.087751 0.000000 24 H 1.086879 2.151427 2.471670 0.000000 25 H 2.158356 3.402981 4.298780 2.490836 0.000000 26 H 3.398298 3.866604 4.954354 4.301551 2.488591 27 H 3.874594 3.400446 4.302542 4.961467 4.293184 28 H 4.005650 2.612456 2.330031 4.666238 5.890949 29 H 5.184368 4.172378 4.658374 6.202958 6.199357 30 H 6.738445 5.434192 5.371524 7.549393 8.268622 26 27 28 29 30 26 H 0.000000 27 H 2.457159 0.000000 28 H 5.564521 3.840887 0.000000 29 H 4.620060 2.167631 3.062460 0.000000 30 H 7.151711 4.817576 3.142493 2.820922 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3908975 0.1443520 0.1436099 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8610890883 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000310 0.000068 0.000429 Rot= 1.000000 -0.000046 -0.000041 -0.000012 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101446196 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376308 0.000477452 -0.000560193 2 6 -0.000464571 -0.001071303 0.000385279 3 6 -0.000121134 0.001084973 0.000594743 4 6 0.000276739 -0.000489795 -0.000594091 5 6 0.000027482 -0.000025700 0.000050721 6 6 0.000019930 0.000051982 0.000001264 7 6 -0.000029465 0.000034512 -0.000053314 8 6 -0.000027343 -0.000058154 0.000031377 9 6 0.000034985 0.000006101 0.000006591 10 6 -0.000032783 -0.000036549 -0.000013373 11 1 -0.000022299 0.000029524 0.000004358 12 1 -0.000004798 0.000000840 0.000005909 13 1 0.000006400 0.000015492 -0.000010701 14 1 0.000014792 -0.000010717 0.000010548 15 1 -0.000002889 -0.000011482 -0.000004437 16 1 -0.000043062 -0.000016397 0.000002753 17 6 -0.000074796 0.000031451 0.000000846 18 6 0.000075251 0.000036716 0.000054694 19 6 -0.000024702 -0.000001307 -0.000056491 20 6 -0.000039337 0.000037904 0.000079710 21 6 0.000094884 0.000001044 -0.000035530 22 6 -0.000017588 -0.000066894 -0.000006147 23 1 0.000004169 0.000007163 0.000003752 24 1 -0.000012686 0.000004985 -0.000004553 25 1 0.000003193 -0.000015884 -0.000008452 26 1 -0.000002216 0.000001621 0.000004284 27 1 0.000032780 -0.000032216 0.000036886 28 1 0.000013279 0.000007100 0.000040907 29 1 -0.000062713 0.000014618 0.000004292 30 1 0.000002191 -0.000007078 0.000028367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084973 RMS 0.000223402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840683 RMS 0.000106668 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 9 out of 31 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= -5.97D-06 DEPred=-4.40D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 1.8724D+00 1.9904D-01 Trust test= 1.36D+00 RLast= 6.63D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00054 0.00224 0.00880 0.01576 0.01660 Eigenvalues --- 0.01750 0.01754 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01771 0.01776 0.01807 Eigenvalues --- 0.01814 0.02026 0.02062 0.02274 0.02361 Eigenvalues --- 0.02450 0.02606 0.02660 0.02666 0.02850 Eigenvalues --- 0.03265 0.12449 0.14182 0.14464 0.15418 Eigenvalues --- 0.15965 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16040 0.16069 0.16192 Eigenvalues --- 0.18119 0.19962 0.21559 0.21895 0.21995 Eigenvalues --- 0.22000 0.22044 0.22402 0.22787 0.23771 Eigenvalues --- 0.25068 0.25983 0.30096 0.30935 0.33422 Eigenvalues --- 0.34061 0.34796 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34820 0.34836 Eigenvalues --- 0.34852 0.34944 0.35020 0.35245 0.35479 Eigenvalues --- 0.38227 0.38344 0.39103 0.39446 0.41719 Eigenvalues --- 0.41782 0.41795 0.41961 0.42169 0.43325 Eigenvalues --- 0.49714 0.63146 0.650311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.74655496D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34087 -1.34479 0.00392 Iteration 1 RMS(Cart)= 0.03472684 RMS(Int)= 0.00033819 Iteration 2 RMS(Cart)= 0.00055935 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53740 -0.00000 0.00053 -0.00031 0.00022 2.53762 R2 2.78085 -0.00007 0.00011 -0.00036 -0.00025 2.78060 R3 2.06028 -0.00001 0.00006 -0.00008 -0.00003 2.06025 R4 2.80454 -0.00001 -0.00021 0.00007 -0.00014 2.80440 R5 2.06290 0.00005 -0.00013 0.00016 0.00002 2.06292 R6 2.53739 0.00002 0.00050 -0.00024 0.00026 2.53764 R7 2.06294 0.00002 -0.00008 0.00006 -0.00002 2.06292 R8 2.78081 0.00000 -0.00053 0.00042 -0.00010 2.78070 R9 2.06027 -0.00001 0.00004 -0.00009 -0.00005 2.06022 R10 2.65671 0.00002 0.00010 0.00008 0.00018 2.65689 R11 2.66012 -0.00001 -0.00027 0.00022 -0.00006 2.66006 R12 2.63469 -0.00002 -0.00043 0.00020 -0.00023 2.63447 R13 2.05556 -0.00000 -0.00007 0.00003 -0.00004 2.05552 R14 2.63584 0.00005 0.00028 -0.00003 0.00025 2.63609 R15 2.05391 0.00000 0.00001 0.00001 0.00002 2.05392 R16 2.64255 -0.00001 -0.00040 0.00020 -0.00019 2.64236 R17 2.05339 -0.00000 -0.00001 0.00000 -0.00000 2.05339 R18 2.62961 0.00001 0.00007 0.00001 0.00008 2.62970 R19 2.05411 0.00000 -0.00002 0.00003 0.00001 2.05412 R20 2.05266 0.00000 -0.00009 0.00003 -0.00006 2.05260 R21 2.66018 -0.00006 -0.00004 -0.00004 -0.00008 2.66010 R22 2.65677 0.00000 0.00014 0.00001 0.00015 2.65692 R23 2.62959 0.00003 0.00011 -0.00002 0.00008 2.62967 R24 2.05265 0.00001 -0.00017 0.00013 -0.00004 2.05262 R25 2.64257 -0.00001 -0.00035 0.00020 -0.00015 2.64242 R26 2.05411 0.00000 -0.00001 0.00002 0.00002 2.05412 R27 2.63580 0.00007 0.00012 0.00011 0.00023 2.63603 R28 2.05339 0.00000 0.00001 -0.00000 0.00000 2.05339 R29 2.63469 -0.00003 -0.00025 0.00008 -0.00018 2.63452 R30 2.05390 0.00000 0.00000 0.00001 0.00001 2.05392 R31 2.05555 -0.00000 -0.00008 0.00004 -0.00004 2.05551 A1 2.22781 -0.00023 0.00049 -0.00050 -0.00002 2.22779 A2 2.05381 0.00008 -0.00060 0.00032 -0.00028 2.05353 A3 2.00156 0.00016 0.00010 0.00018 0.00028 2.00185 A4 2.16348 0.00011 0.00049 0.00007 0.00056 2.16404 A5 2.09100 -0.00008 0.00016 -0.00020 -0.00005 2.09095 A6 2.02801 -0.00002 -0.00042 0.00002 -0.00040 2.02761 A7 2.16392 0.00006 0.00060 -0.00011 0.00049 2.16441 A8 2.02802 -0.00003 -0.00021 -0.00013 -0.00034 2.02768 A9 2.09055 -0.00002 -0.00019 0.00014 -0.00006 2.09049 A10 2.22700 -0.00008 -0.00050 0.00052 0.00002 2.22702 A11 2.05424 -0.00000 0.00006 -0.00036 -0.00030 2.05394 A12 2.00194 0.00009 0.00044 -0.00017 0.00027 2.00221 A13 2.07116 0.00003 -0.00025 0.00001 -0.00023 2.07093 A14 2.15539 -0.00007 -0.00014 0.00018 0.00005 2.15544 A15 2.05664 0.00004 0.00038 -0.00020 0.00018 2.05682 A16 2.11749 -0.00003 -0.00040 0.00018 -0.00022 2.11728 A17 2.07717 0.00001 -0.00020 0.00005 -0.00014 2.07703 A18 2.08852 0.00002 0.00060 -0.00024 0.00036 2.08888 A19 2.09540 -0.00000 0.00012 -0.00006 0.00006 2.09546 A20 2.08985 0.00002 0.00065 -0.00022 0.00044 2.09028 A21 2.09794 -0.00002 -0.00078 0.00028 -0.00050 2.09744 A22 2.08397 0.00002 0.00016 -0.00004 0.00012 2.08410 A23 2.10076 -0.00003 -0.00092 0.00034 -0.00058 2.10018 A24 2.09846 0.00001 0.00076 -0.00031 0.00045 2.09891 A25 2.10233 -0.00002 -0.00018 0.00005 -0.00013 2.10221 A26 2.09391 0.00001 0.00052 -0.00021 0.00030 2.09421 A27 2.08694 0.00001 -0.00034 0.00016 -0.00018 2.08676 A28 2.11053 -0.00001 -0.00008 0.00007 -0.00002 2.11051 A29 2.09273 -0.00002 -0.00007 0.00007 -0.00000 2.09273 A30 2.07992 0.00003 0.00016 -0.00013 0.00002 2.07995 A31 2.15587 -0.00019 0.00044 -0.00051 -0.00006 2.15581 A32 2.07084 0.00010 -0.00053 0.00037 -0.00016 2.07068 A33 2.05648 0.00009 0.00008 0.00014 0.00022 2.05670 A34 2.11060 -0.00003 -0.00005 -0.00003 -0.00008 2.11052 A35 2.09289 -0.00004 0.00029 -0.00019 0.00010 2.09298 A36 2.07970 0.00007 -0.00023 0.00022 -0.00001 2.07969 A37 2.10237 -0.00002 -0.00003 -0.00004 -0.00007 2.10229 A38 2.08689 0.00001 -0.00027 0.00012 -0.00015 2.08674 A39 2.09393 0.00001 0.00030 -0.00008 0.00022 2.09415 A40 2.08393 0.00003 0.00008 0.00004 0.00012 2.08404 A41 2.09849 0.00001 0.00073 -0.00034 0.00040 2.09888 A42 2.10077 -0.00003 -0.00081 0.00030 -0.00051 2.10026 A43 2.09540 -0.00000 0.00007 -0.00005 0.00001 2.09541 A44 2.09791 -0.00001 -0.00064 0.00028 -0.00036 2.09755 A45 2.08988 0.00002 0.00058 -0.00023 0.00035 2.09023 A46 2.11760 -0.00006 -0.00014 -0.00005 -0.00019 2.11741 A47 2.07713 0.00002 -0.00043 0.00024 -0.00019 2.07694 A48 2.08845 0.00004 0.00057 -0.00018 0.00038 2.08883 D1 3.12013 0.00020 0.00199 -0.00138 0.00062 3.12074 D2 0.02013 -0.00021 -0.00456 0.00173 -0.00283 0.01730 D3 -0.02492 0.00020 -0.00119 -0.00166 -0.00284 -0.02777 D4 -3.12492 -0.00021 -0.00774 0.00145 -0.00629 -3.13121 D5 0.02730 -0.00002 -0.03976 0.00021 -0.03955 -0.01225 D6 -3.11425 -0.00003 -0.03778 -0.00117 -0.03894 3.12999 D7 -3.11092 -0.00002 -0.03666 0.00048 -0.03617 3.13609 D8 0.03071 -0.00002 -0.03468 -0.00089 -0.03557 -0.00486 D9 1.67552 -0.00084 0.00000 0.00000 -0.00000 1.67552 D10 -1.50642 -0.00044 0.00579 -0.00302 0.00278 -1.50364 D11 -1.50630 -0.00044 0.00635 -0.00301 0.00334 -1.50296 D12 1.59495 -0.00004 0.01214 -0.00602 0.00612 1.60107 D13 3.12076 0.00020 0.00251 -0.00166 0.00085 3.12161 D14 -0.02373 0.00019 0.00063 -0.00193 -0.00130 -0.02504 D15 0.02088 -0.00022 -0.00348 0.00146 -0.00202 0.01886 D16 -3.12362 -0.00022 -0.00537 0.00120 -0.00417 -3.12779 D17 -3.10765 -0.00002 -0.02029 -0.00343 -0.02372 -3.13137 D18 0.03424 -0.00002 -0.02209 -0.00201 -0.02410 0.01014 D19 0.03677 -0.00002 -0.01845 -0.00317 -0.02163 0.01515 D20 -3.10452 -0.00002 -0.02025 -0.00175 -0.02200 -3.12653 D21 3.13831 0.00001 -0.00099 0.00255 0.00155 3.13986 D22 -0.00164 -0.00000 0.00018 0.00017 0.00034 -0.00129 D23 -0.00357 0.00001 0.00070 0.00121 0.00191 -0.00166 D24 3.13967 -0.00000 0.00187 -0.00117 0.00070 3.14037 D25 -3.13864 -0.00001 0.00005 -0.00128 -0.00123 -3.13986 D26 0.00641 -0.00002 -0.00161 -0.00178 -0.00339 0.00303 D27 0.00325 -0.00000 -0.00173 0.00013 -0.00160 0.00165 D28 -3.13488 -0.00002 -0.00339 -0.00037 -0.00376 -3.13865 D29 0.00157 -0.00001 0.00035 -0.00135 -0.00100 0.00057 D30 -3.14046 -0.00001 -0.00009 -0.00082 -0.00092 -3.14137 D31 3.14150 0.00001 -0.00083 0.00105 0.00021 -3.14147 D32 -0.00052 0.00001 -0.00127 0.00157 0.00030 -0.00022 D33 0.00084 -0.00000 -0.00039 0.00012 -0.00026 0.00057 D34 3.14080 0.00000 -0.00075 0.00105 0.00030 3.14110 D35 -3.14032 -0.00000 0.00005 -0.00040 -0.00035 -3.14067 D36 -0.00036 0.00000 -0.00031 0.00052 0.00021 -0.00015 D37 -0.00114 0.00001 -0.00064 0.00120 0.00056 -0.00058 D38 3.13891 0.00001 0.00065 0.00061 0.00126 3.14017 D39 -3.14110 0.00000 -0.00028 0.00028 -0.00000 -3.14110 D40 -0.00105 0.00000 0.00101 -0.00032 0.00070 -0.00035 D41 -0.00096 -0.00000 0.00173 -0.00134 0.00040 -0.00056 D42 3.13721 0.00001 0.00338 -0.00084 0.00254 3.13975 D43 -3.14101 -0.00001 0.00044 -0.00074 -0.00030 -3.14131 D44 -0.00285 0.00001 0.00208 -0.00024 0.00184 -0.00101 D45 -3.13916 -0.00000 -0.00146 -0.00070 -0.00216 -3.14133 D46 0.00539 -0.00002 -0.00341 -0.00237 -0.00578 -0.00039 D47 0.00239 0.00000 -0.00343 0.00066 -0.00277 -0.00037 D48 -3.13624 -0.00001 -0.00537 -0.00101 -0.00638 3.14056 D49 3.13856 0.00002 -0.00122 0.00391 0.00270 3.14126 D50 -0.00155 0.00000 0.00016 0.00059 0.00075 -0.00080 D51 -0.00299 0.00001 0.00065 0.00262 0.00327 0.00027 D52 3.14009 -0.00001 0.00202 -0.00071 0.00132 3.14140 D53 -0.00069 -0.00000 0.00157 -0.00052 0.00105 0.00036 D54 -3.14096 -0.00001 0.00072 -0.00143 -0.00071 3.14152 D55 3.13797 0.00001 0.00350 0.00113 0.00464 -3.14058 D56 -0.00230 0.00001 0.00265 0.00023 0.00288 0.00058 D57 -0.00050 -0.00001 0.00312 -0.00285 0.00027 -0.00024 D58 -3.14114 -0.00000 0.00011 -0.00065 -0.00054 3.14151 D59 3.13976 -0.00000 0.00397 -0.00194 0.00203 -3.14139 D60 -0.00087 0.00000 0.00097 0.00026 0.00123 0.00035 D61 -0.00008 0.00002 -0.00586 0.00608 0.00022 0.00014 D62 -3.14074 0.00000 -0.00151 0.00094 -0.00057 -3.14131 D63 3.14055 0.00001 -0.00284 0.00387 0.00103 3.14157 D64 -0.00011 -0.00000 0.00150 -0.00126 0.00024 0.00013 D65 0.00188 -0.00002 0.00400 -0.00604 -0.00204 -0.00016 D66 -3.14121 -0.00001 0.00262 -0.00269 -0.00008 -3.14128 D67 -3.14064 -0.00001 -0.00033 -0.00093 -0.00126 3.14129 D68 -0.00055 0.00001 -0.00171 0.00241 0.00071 0.00016 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.097998 0.001800 NO RMS Displacement 0.034785 0.001200 NO Predicted change in Energy=-2.897159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261331 -0.491322 0.033277 2 6 0 0.156563 0.164749 1.127896 3 6 0 1.411554 -0.149511 1.854928 4 6 0 2.574143 0.493431 1.659243 5 6 0 3.853885 0.264292 2.348463 6 6 0 4.958868 1.061232 2.001137 7 6 0 6.196622 0.892967 2.620139 8 6 0 6.358604 -0.081473 3.605097 9 6 0 5.270832 -0.884173 3.962305 10 6 0 4.036070 -0.714752 3.343320 11 1 0 3.205576 -1.350876 3.635610 12 1 0 5.386853 -1.647252 4.727685 13 1 0 7.321512 -0.216712 4.090103 14 1 0 7.034012 1.523218 2.332227 15 1 0 4.839455 1.822861 1.233786 16 1 0 2.597791 1.278344 0.902981 17 6 0 -1.496738 -0.264861 -0.733270 18 6 0 -2.455008 0.708647 -0.393386 19 6 0 -3.605902 0.876543 -1.157387 20 6 0 -3.832893 0.077112 -2.281955 21 6 0 -2.894060 -0.892811 -2.633604 22 6 0 -1.741586 -1.059466 -1.867042 23 1 0 -1.013429 -1.817471 -2.147000 24 1 0 -3.057676 -1.520948 -3.505382 25 1 0 -4.732710 0.210881 -2.876222 26 1 0 -4.331326 1.635096 -0.874692 27 1 0 -2.300397 1.340529 0.476469 28 1 0 0.376484 -1.285741 -0.354937 29 1 0 -0.459380 0.960017 1.552000 30 1 0 1.345951 -0.932552 2.612713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342853 0.000000 3 C 2.496756 1.484027 0.000000 4 C 3.413710 2.497009 1.342863 0.000000 5 C 4.781845 3.894853 2.525825 1.471485 0.000000 6 C 5.790801 4.962697 3.751095 2.475117 1.405965 7 C 7.093185 6.264137 4.956732 3.768993 2.440791 8 C 7.533221 6.682998 5.247954 4.294066 2.823526 9 C 6.796795 5.940527 4.458116 3.804474 2.435406 10 C 5.428993 4.553262 3.069673 2.536346 1.407644 11 H 5.072976 4.228738 2.798682 2.776004 2.164675 12 H 7.434758 6.602860 5.128252 4.680726 3.415361 13 H 8.604230 7.762518 6.318871 5.380604 3.910130 14 H 7.909840 7.113027 5.885395 4.626424 3.420287 15 H 5.728410 4.968906 4.003321 2.660834 2.154760 16 H 3.473137 2.692633 2.086176 1.090220 2.166908 17 C 1.471431 2.526244 3.894899 4.782384 6.197277 18 C 2.536569 3.070900 4.554300 5.436172 6.893280 19 C 3.804588 4.459295 5.941522 6.802436 8.265243 20 C 4.294121 5.248860 6.683516 7.533690 8.975654 21 C 3.768914 4.957178 6.264002 7.088826 8.467268 22 C 2.474906 3.751177 4.962194 5.785473 7.129664 23 H 2.660438 4.002876 4.967701 5.718254 6.945046 24 H 4.626206 5.885590 7.112508 7.902434 9.231698 25 H 5.380660 6.319816 7.763095 8.604672 10.051357 26 H 4.680910 5.129661 6.604265 7.443771 8.903117 27 H 2.776668 2.800619 4.230715 5.087010 6.522103 28 H 1.090239 2.085924 2.691819 3.471611 4.669399 29 H 2.110006 1.091651 2.196181 3.071069 4.441018 30 H 3.071080 2.196223 1.091648 2.109736 2.791414 6 7 8 9 10 6 C 0.000000 7 C 1.394099 0.000000 8 C 2.416138 1.394960 0.000000 9 C 2.779947 2.411789 1.398275 0.000000 10 C 2.409799 2.788502 2.421515 1.391576 0.000000 11 H 3.400558 3.874580 3.399102 2.142387 1.086188 12 H 3.866927 3.398557 2.157816 1.086994 2.147240 13 H 3.402795 2.158138 1.086607 2.160353 3.405857 14 H 2.151574 1.086890 2.156712 3.400219 3.875368 15 H 1.087734 2.151413 3.399620 3.867679 3.396328 16 H 2.613000 4.006088 4.826411 4.602293 3.463572 17 C 7.135149 8.471936 8.975603 8.260265 6.887158 18 C 7.798949 9.163297 9.710402 9.010978 7.623852 19 C 9.130480 10.505211 11.085595 10.397489 9.010456 20 C 9.828959 11.193183 11.770690 11.081186 9.705223 21 C 9.325642 10.650415 11.188899 10.496264 9.153252 22 C 8.022235 9.325339 9.824147 9.120638 7.787684 23 H 7.820633 9.058528 9.510372 8.814000 7.540361 24 H 10.062523 11.357421 11.886855 11.204279 9.893225 25 H 10.882941 12.252572 12.849522 12.166982 10.790320 26 H 9.742043 11.117657 11.717069 11.042857 9.660575 27 H 7.422907 8.774678 9.316045 8.626927 7.252160 28 H 5.661944 6.889983 7.274468 6.538691 5.234091 29 H 5.437774 6.741498 7.196167 6.484284 5.120815 30 H 4.171614 5.182816 5.180333 4.150714 2.796061 11 12 13 14 15 11 H 0.000000 12 H 2.457323 0.000000 13 H 4.293462 2.489148 0.000000 14 H 4.961465 4.301538 2.490009 0.000000 15 H 4.302432 4.954660 4.298723 2.472334 0.000000 16 H 3.840503 5.564741 5.891221 4.667201 2.330449 17 C 6.509862 8.894766 10.051308 9.239490 6.955231 18 C 7.246837 9.657661 10.795291 9.906259 7.556345 19 C 8.621511 11.039622 12.171267 11.216209 8.828209 20 C 9.305740 11.709493 12.849523 11.894180 9.519333 21 C 8.758906 11.105462 12.248399 11.360602 9.063048 22 C 7.405304 9.728853 10.878308 10.065547 7.825155 23 H 7.173304 9.394354 10.532575 9.797192 7.677108 24 H 9.500053 11.794465 12.927489 12.049347 9.798237 25 H 10.385539 12.793655 13.928991 12.934678 10.541204 26 H 9.277055 11.687747 12.801056 11.809646 9.411916 27 H 6.894895 9.278658 10.395408 9.518844 7.196087 28 H 4.892083 7.146156 8.314724 7.709330 5.666177 29 H 4.807656 7.145717 8.268552 7.554924 5.378050 30 H 2.163219 4.616578 6.196970 6.201896 4.658144 16 17 18 19 20 16 H 0.000000 17 C 4.671612 0.000000 18 C 5.247465 1.407665 0.000000 19 C 6.549226 2.435416 1.391562 0.000000 20 C 7.276021 2.823649 2.421590 1.398310 0.000000 21 C 6.883442 2.440922 2.788550 2.411753 1.394925 22 C 5.654076 1.405983 2.409742 2.779823 2.416098 23 H 5.650430 2.154720 3.396260 3.867552 3.399564 24 H 7.697662 3.420363 3.875412 3.400235 2.156741 25 H 8.316134 3.910254 3.405903 2.160370 1.086608 26 H 7.162405 3.415366 2.147215 1.086996 2.157809 27 H 4.917115 2.164858 1.086198 2.142220 3.399069 28 H 3.618161 2.166631 3.463583 4.602042 4.825933 29 H 3.141473 2.792650 2.798257 4.153112 5.182598 30 H 3.062408 4.440979 5.116391 6.481306 7.197057 21 22 23 24 25 21 C 0.000000 22 C 1.394126 0.000000 23 H 2.151407 1.087732 0.000000 24 H 1.086887 2.151560 2.472260 0.000000 25 H 2.158155 3.402800 4.298723 2.490143 0.000000 26 H 3.398503 3.866805 4.954536 4.301550 2.489101 27 H 3.874635 3.400631 4.302538 4.961517 4.293342 28 H 4.005393 2.612256 2.329396 4.666270 5.890723 29 H 5.184585 4.172795 4.658756 6.203502 6.199331 30 H 6.745600 5.442169 5.385594 7.561033 8.269581 26 27 28 29 30 26 H 0.000000 27 H 2.457046 0.000000 28 H 5.564612 3.841122 0.000000 29 H 4.619148 2.165848 3.062435 0.000000 30 H 7.140468 4.798572 3.141903 2.822437 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3869090 0.1441551 0.1438591 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8604967398 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000267 0.000105 0.000413 Rot= 1.000000 -0.000090 -0.000032 -0.000034 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101449681 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485141 0.000474238 -0.000345702 2 6 -0.000487071 -0.000920839 0.000281095 3 6 0.000016302 0.000958684 0.000531421 4 6 0.000056061 -0.000535121 -0.000548883 5 6 0.000032376 0.000026094 0.000012568 6 6 -0.000056806 -0.000026402 0.000004687 7 6 0.000060148 -0.000028238 0.000044492 8 6 0.000043259 0.000044256 -0.000062123 9 6 -0.000037613 -0.000030740 -0.000002907 10 6 0.000000712 0.000006133 0.000003656 11 1 -0.000021540 0.000005877 0.000003679 12 1 0.000017779 0.000013214 0.000008228 13 1 -0.000013865 -0.000017921 0.000024836 14 1 -0.000018548 0.000014639 -0.000008181 15 1 0.000014576 0.000005889 -0.000001523 16 1 -0.000012794 -0.000002350 -0.000005244 17 6 -0.000068931 -0.000006735 -0.000032306 18 6 0.000012964 0.000002810 0.000023181 19 6 -0.000019489 0.000000308 0.000015427 20 6 0.000031579 -0.000011084 -0.000043867 21 6 -0.000033547 0.000013933 -0.000007942 22 6 0.000026864 0.000034001 0.000028727 23 1 -0.000008167 -0.000008706 -0.000014883 24 1 0.000009851 -0.000014817 0.000011365 25 1 -0.000011090 0.000018026 0.000020952 26 1 -0.000009604 -0.000007810 -0.000013659 27 1 0.000050653 -0.000006155 0.000019274 28 1 0.000006469 0.000003084 0.000012801 29 1 -0.000082709 0.000001819 -0.000006441 30 1 0.000017040 -0.000006089 0.000047273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958684 RMS 0.000199752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769272 RMS 0.000096766 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 9 out of 31 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 2 3 4 5 DE= -3.48D-06 DEPred=-2.90D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 1.8724D+00 2.6989D-01 Trust test= 1.20D+00 RLast= 9.00D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00048 0.00219 0.00797 0.01573 0.01659 Eigenvalues --- 0.01750 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01771 0.01776 0.01813 Eigenvalues --- 0.01831 0.02029 0.02061 0.02279 0.02386 Eigenvalues --- 0.02448 0.02633 0.02659 0.02682 0.02828 Eigenvalues --- 0.03263 0.12448 0.13997 0.14782 0.15175 Eigenvalues --- 0.15963 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16041 0.16076 0.16263 Eigenvalues --- 0.18102 0.19257 0.21433 0.21890 0.22000 Eigenvalues --- 0.22013 0.22041 0.22435 0.22842 0.23790 Eigenvalues --- 0.25003 0.26064 0.30114 0.30967 0.33315 Eigenvalues --- 0.34183 0.34797 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34821 0.34838 Eigenvalues --- 0.34858 0.34944 0.35021 0.35234 0.35590 Eigenvalues --- 0.38228 0.38342 0.39100 0.39408 0.41723 Eigenvalues --- 0.41784 0.41798 0.41987 0.42168 0.43485 Eigenvalues --- 0.49867 0.64422 0.650561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.29794047D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25401 -0.11366 -0.17153 0.03118 Iteration 1 RMS(Cart)= 0.01175752 RMS(Int)= 0.00003839 Iteration 2 RMS(Cart)= 0.00006366 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53762 -0.00012 0.00009 -0.00018 -0.00008 2.53754 R2 2.78060 0.00001 -0.00000 0.00015 0.00015 2.78075 R3 2.06025 -0.00000 0.00001 -0.00005 -0.00004 2.06021 R4 2.80440 0.00002 -0.00002 0.00002 0.00000 2.80441 R5 2.06292 0.00005 0.00002 0.00007 0.00009 2.06301 R6 2.53764 -0.00012 0.00010 -0.00018 -0.00008 2.53756 R7 2.06292 0.00004 0.00002 0.00005 0.00007 2.06299 R8 2.78070 0.00003 -0.00006 0.00015 0.00010 2.78080 R9 2.06022 0.00000 0.00000 -0.00003 -0.00003 2.06019 R10 2.65689 -0.00002 0.00002 -0.00004 -0.00002 2.65686 R11 2.66006 -0.00001 -0.00004 0.00000 -0.00004 2.66002 R12 2.63447 0.00004 -0.00009 0.00012 0.00003 2.63449 R13 2.05552 0.00000 -0.00002 0.00001 -0.00001 2.05551 R14 2.63609 -0.00003 0.00007 -0.00009 -0.00002 2.63608 R15 2.05392 -0.00000 0.00000 -0.00001 -0.00001 2.05392 R16 2.64236 0.00003 -0.00008 0.00008 0.00000 2.64236 R17 2.05339 0.00000 -0.00000 0.00001 0.00000 2.05339 R18 2.62970 0.00001 0.00001 0.00002 0.00003 2.62973 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05412 R20 2.05260 0.00001 -0.00002 0.00003 0.00000 2.05260 R21 2.66010 -0.00004 -0.00003 -0.00006 -0.00008 2.66002 R22 2.65692 -0.00003 0.00002 -0.00007 -0.00005 2.65687 R23 2.62967 0.00002 0.00002 0.00004 0.00006 2.62973 R24 2.05262 0.00002 -0.00003 0.00003 0.00000 2.05262 R25 2.64242 0.00001 -0.00007 0.00002 -0.00005 2.64237 R26 2.05412 -0.00000 0.00000 -0.00001 -0.00000 2.05412 R27 2.63603 0.00000 0.00006 -0.00002 0.00004 2.63606 R28 2.05339 -0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63452 0.00002 -0.00006 0.00006 0.00000 2.63452 R30 2.05392 -0.00000 0.00000 -0.00001 -0.00000 2.05391 R31 2.05551 0.00000 -0.00002 0.00001 -0.00001 2.05551 A1 2.22779 -0.00020 -0.00002 -0.00078 -0.00080 2.22699 A2 2.05353 0.00008 -0.00010 0.00033 0.00023 2.05376 A3 2.00185 0.00011 0.00011 0.00045 0.00057 2.00241 A4 2.16404 0.00001 0.00028 -0.00000 0.00029 2.16433 A5 2.09095 -0.00005 -0.00015 -0.00024 -0.00038 2.09057 A6 2.02761 0.00005 -0.00018 0.00023 0.00007 2.02768 A7 2.16441 -0.00004 0.00026 -0.00026 0.00001 2.16442 A8 2.02768 0.00004 -0.00015 0.00014 0.00001 2.02769 A9 2.09049 0.00001 -0.00017 0.00010 -0.00005 2.09044 A10 2.22702 -0.00004 -0.00009 -0.00005 -0.00013 2.22689 A11 2.05394 0.00000 -0.00004 -0.00003 -0.00007 2.05387 A12 2.00221 0.00003 0.00013 0.00008 0.00020 2.00241 A13 2.07093 0.00004 -0.00007 0.00011 0.00004 2.07096 A14 2.15544 -0.00004 -0.00004 -0.00006 -0.00009 2.15534 A15 2.05682 -0.00000 0.00011 -0.00005 0.00006 2.05688 A16 2.11728 0.00001 -0.00011 0.00009 -0.00002 2.11726 A17 2.07703 0.00001 -0.00003 0.00006 0.00003 2.07706 A18 2.08888 -0.00002 0.00013 -0.00015 -0.00001 2.08887 A19 2.09546 -0.00001 0.00002 -0.00004 -0.00002 2.09544 A20 2.09028 -0.00002 0.00016 -0.00013 0.00003 2.09031 A21 2.09744 0.00003 -0.00018 0.00018 -0.00001 2.09744 A22 2.08410 -0.00001 0.00006 -0.00003 0.00003 2.08412 A23 2.10018 0.00004 -0.00022 0.00024 0.00002 2.10020 A24 2.09891 -0.00003 0.00016 -0.00021 -0.00005 2.09886 A25 2.10221 0.00001 -0.00006 0.00005 -0.00000 2.10220 A26 2.09421 -0.00003 0.00011 -0.00017 -0.00007 2.09415 A27 2.08676 0.00002 -0.00005 0.00012 0.00007 2.08684 A28 2.11051 -0.00000 -0.00002 -0.00002 -0.00004 2.11047 A29 2.09273 -0.00001 -0.00002 -0.00002 -0.00005 2.09268 A30 2.07995 0.00001 0.00005 0.00004 0.00009 2.08004 A31 2.15581 -0.00014 -0.00001 -0.00048 -0.00049 2.15532 A32 2.07068 0.00011 -0.00007 0.00040 0.00033 2.07101 A33 2.05670 0.00003 0.00008 0.00008 0.00016 2.05686 A34 2.11052 -0.00001 -0.00003 -0.00002 -0.00005 2.11047 A35 2.09298 -0.00005 0.00002 -0.00027 -0.00025 2.09274 A36 2.07969 0.00005 0.00001 0.00029 0.00029 2.07998 A37 2.10229 -0.00001 -0.00003 -0.00003 -0.00006 2.10223 A38 2.08674 0.00002 -0.00003 0.00014 0.00011 2.08685 A39 2.09415 -0.00001 0.00006 -0.00011 -0.00004 2.09411 A40 2.08404 0.00000 0.00005 0.00002 0.00006 2.08411 A41 2.09888 -0.00003 0.00015 -0.00021 -0.00006 2.09882 A42 2.10026 0.00003 -0.00019 0.00019 -0.00000 2.10025 A43 2.09541 -0.00000 0.00001 0.00000 0.00001 2.09542 A44 2.09755 0.00002 -0.00014 0.00011 -0.00003 2.09751 A45 2.09023 -0.00002 0.00014 -0.00011 0.00002 2.09025 A46 2.11741 -0.00002 -0.00007 -0.00005 -0.00012 2.11729 A47 2.07694 0.00003 -0.00007 0.00015 0.00009 2.07703 A48 2.08883 -0.00001 0.00014 -0.00010 0.00004 2.08887 D1 3.12074 0.00019 -0.00036 -0.00013 -0.00050 3.12025 D2 0.01730 -0.00019 -0.00024 0.00028 0.00004 0.01734 D3 -0.02777 0.00019 -0.00164 -0.00007 -0.00171 -0.02948 D4 -3.13121 -0.00019 -0.00151 0.00034 -0.00117 -3.13238 D5 -0.01225 -0.00000 -0.01248 0.00162 -0.01086 -0.02310 D6 3.12999 -0.00001 -0.01206 0.00135 -0.01071 3.11928 D7 3.13609 -0.00000 -0.01123 0.00156 -0.00967 3.12642 D8 -0.00486 -0.00001 -0.01082 0.00129 -0.00952 -0.01438 D9 1.67552 -0.00077 -0.00000 0.00000 -0.00000 1.67552 D10 -1.50364 -0.00041 -0.00031 -0.00052 -0.00083 -1.50448 D11 -1.50296 -0.00041 -0.00012 -0.00041 -0.00053 -1.50349 D12 1.60107 -0.00005 -0.00043 -0.00093 -0.00137 1.59970 D13 3.12161 0.00017 -0.00030 -0.00063 -0.00094 3.12068 D14 -0.02504 0.00017 -0.00115 -0.00052 -0.00167 -0.02671 D15 0.01886 -0.00020 0.00002 -0.00009 -0.00008 0.01878 D16 -3.12779 -0.00020 -0.00083 0.00002 -0.00081 -3.12860 D17 -3.13137 -0.00001 -0.00692 -0.00248 -0.00940 -3.14078 D18 0.01014 -0.00001 -0.00724 -0.00250 -0.00974 0.00040 D19 0.01515 -0.00001 -0.00610 -0.00259 -0.00869 0.00646 D20 -3.12653 -0.00001 -0.00642 -0.00261 -0.00902 -3.13555 D21 3.13986 0.00000 0.00012 0.00028 0.00040 3.14026 D22 -0.00129 0.00000 0.00003 0.00020 0.00023 -0.00106 D23 -0.00166 0.00000 0.00042 0.00030 0.00072 -0.00094 D24 3.14037 0.00000 0.00034 0.00021 0.00055 3.14092 D25 -3.13986 -0.00001 -0.00018 -0.00035 -0.00054 -3.14040 D26 0.00303 -0.00001 -0.00081 -0.00033 -0.00114 0.00189 D27 0.00165 -0.00001 -0.00050 -0.00037 -0.00087 0.00078 D28 -3.13865 -0.00001 -0.00113 -0.00035 -0.00148 -3.14012 D29 0.00057 0.00000 -0.00012 0.00003 -0.00009 0.00048 D30 -3.14137 0.00000 -0.00020 0.00026 0.00006 -3.14131 D31 -3.14147 0.00000 -0.00004 0.00011 0.00007 -3.14139 D32 -0.00022 0.00001 -0.00011 0.00034 0.00023 0.00001 D33 0.00057 -0.00001 -0.00010 -0.00029 -0.00040 0.00018 D34 3.14110 0.00001 -0.00007 0.00034 0.00027 3.14136 D35 -3.14067 -0.00001 -0.00003 -0.00052 -0.00055 -3.14122 D36 -0.00015 0.00000 -0.00000 0.00011 0.00011 -0.00004 D37 -0.00058 0.00000 0.00002 0.00022 0.00024 -0.00034 D38 3.14017 0.00001 0.00031 0.00051 0.00082 3.14100 D39 -3.14110 -0.00001 -0.00001 -0.00041 -0.00042 -3.14152 D40 -0.00035 -0.00000 0.00029 -0.00012 0.00016 -0.00019 D41 -0.00056 0.00000 0.00029 0.00011 0.00041 -0.00015 D42 3.13975 0.00000 0.00091 0.00010 0.00101 3.14075 D43 -3.14131 -0.00000 -0.00000 -0.00017 -0.00017 -3.14149 D44 -0.00101 -0.00000 0.00062 -0.00019 0.00043 -0.00058 D45 -3.14133 -0.00000 -0.00053 -0.00018 -0.00071 3.14115 D46 -0.00039 0.00000 -0.00146 0.00016 -0.00130 -0.00169 D47 -0.00037 0.00000 -0.00094 0.00009 -0.00085 -0.00123 D48 3.14056 0.00000 -0.00187 0.00042 -0.00145 3.13911 D49 3.14126 0.00000 0.00030 0.00023 0.00052 -3.14140 D50 -0.00080 0.00000 0.00007 0.00037 0.00044 -0.00036 D51 0.00027 -0.00000 0.00069 -0.00002 0.00066 0.00094 D52 3.14140 0.00000 0.00046 0.00011 0.00058 -3.14121 D53 0.00036 -0.00000 0.00040 -0.00016 0.00025 0.00061 D54 3.14152 -0.00000 -0.00007 0.00001 -0.00005 3.14147 D55 -3.14058 -0.00001 0.00133 -0.00049 0.00084 -3.13974 D56 0.00058 -0.00000 0.00086 -0.00032 0.00054 0.00112 D57 -0.00024 0.00001 0.00041 0.00016 0.00058 0.00034 D58 3.14151 -0.00000 -0.00009 -0.00018 -0.00027 3.14124 D59 -3.14139 0.00000 0.00088 -0.00001 0.00087 -3.14052 D60 0.00035 -0.00001 0.00038 -0.00035 0.00003 0.00039 D61 0.00014 -0.00001 -0.00066 -0.00010 -0.00077 -0.00063 D62 -3.14131 -0.00001 -0.00025 -0.00046 -0.00071 3.14116 D63 3.14157 0.00000 -0.00016 0.00024 0.00008 -3.14153 D64 0.00013 -0.00000 0.00025 -0.00012 0.00013 0.00026 D65 -0.00016 0.00000 0.00011 0.00003 0.00014 -0.00002 D66 -3.14128 0.00000 0.00033 -0.00011 0.00023 -3.14106 D67 3.14129 0.00001 -0.00030 0.00039 0.00009 3.14137 D68 0.00016 0.00000 -0.00008 0.00025 0.00017 0.00034 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.033759 0.001800 NO RMS Displacement 0.011760 0.001200 NO Predicted change in Energy=-6.509158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260706 -0.492980 0.031898 2 6 0 0.157297 0.163522 1.126163 3 6 0 1.412142 -0.150304 1.853634 4 6 0 2.574752 0.492457 1.657784 5 6 0 3.854032 0.264296 2.348293 6 6 0 4.962265 1.052969 1.992608 7 6 0 6.199834 0.884823 2.612046 8 6 0 6.358258 -0.081114 3.605906 9 6 0 5.267045 -0.875134 3.971915 10 6 0 4.032424 -0.705717 3.352609 11 1 0 3.198909 -1.334337 3.652436 12 1 0 5.380173 -1.631011 4.744832 13 1 0 7.320916 -0.216094 4.091486 14 1 0 7.039800 1.508600 2.317629 15 1 0 4.845643 1.807894 1.218239 16 1 0 2.598912 1.275777 0.899912 17 6 0 -1.496713 -0.266157 -0.733726 18 6 0 -2.460116 0.699161 -0.385285 19 6 0 -3.611045 0.868866 -1.148895 20 6 0 -3.832909 0.079221 -2.281342 21 6 0 -2.889340 -0.883192 -2.640932 22 6 0 -1.736751 -1.051525 -1.874907 23 1 0 -1.004782 -1.803475 -2.161169 24 1 0 -3.049357 -1.504100 -3.518535 25 1 0 -4.732865 0.214200 -2.875126 26 1 0 -4.340629 1.620912 -0.859608 27 1 0 -2.309571 1.322664 0.491305 28 1 0 0.377563 -1.286640 -0.357062 29 1 0 -0.459044 0.958746 1.549900 30 1 0 1.346202 -0.932329 2.612494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342809 0.000000 3 C 2.496912 1.484028 0.000000 4 C 3.413856 2.496980 1.342818 0.000000 5 C 4.782282 3.894818 2.525749 1.471536 0.000000 6 C 5.789108 4.962818 3.751074 2.475177 1.405951 7 C 7.091832 6.264214 4.956679 3.769057 2.440780 8 C 7.533515 6.682880 5.247790 4.294075 2.823481 9 C 6.798957 5.940255 4.457888 3.804464 2.435375 10 C 5.431698 4.552938 3.069411 2.536308 1.407621 11 H 5.077905 4.228125 2.798242 2.775858 2.164625 12 H 7.438171 6.602541 5.128039 4.680745 3.415361 13 H 8.604529 7.762389 6.318696 5.380616 3.910087 14 H 7.907483 7.113204 5.885388 4.626511 3.420285 15 H 5.725053 4.969208 4.003398 2.660925 2.154765 16 H 3.472660 2.692543 2.086078 1.090204 2.167079 17 C 1.471509 2.525779 3.894777 4.782430 6.197636 18 C 2.536266 3.069566 4.552882 5.437532 6.894202 19 C 3.804427 4.458004 5.940227 6.803177 8.265785 20 C 4.294081 5.247851 6.682909 7.532968 8.975347 21 C 3.769085 4.956674 6.264264 7.087148 8.466532 22 C 2.475194 3.751024 4.962837 5.783844 7.129072 23 H 2.660937 4.003255 4.969219 5.715660 6.943990 24 H 4.626501 5.885305 7.113223 7.900071 9.230584 25 H 5.380622 6.318747 7.762419 8.603835 10.050942 26 H 4.680715 5.128217 6.602520 7.445345 8.904129 27 H 2.775872 2.798588 4.228088 5.089846 6.523692 28 H 1.090218 2.086011 2.692357 3.471661 4.670137 29 H 2.109781 1.091700 2.196266 3.071315 4.440981 30 H 3.071589 2.196262 1.091686 2.109697 2.791222 6 7 8 9 10 6 C 0.000000 7 C 1.394114 0.000000 8 C 2.416128 1.394952 0.000000 9 C 2.779951 2.411801 1.398275 0.000000 10 C 2.409810 2.788534 2.421527 1.391593 0.000000 11 H 3.400543 3.874615 3.399150 2.142457 1.086189 12 H 3.866929 3.398535 2.157772 1.086991 2.147297 13 H 3.402800 2.158145 1.086609 2.160328 3.405856 14 H 2.151602 1.086886 2.156699 3.400222 3.875396 15 H 1.087731 2.151416 3.399604 3.867680 3.396336 16 H 2.613248 4.006356 4.826618 4.602451 3.463668 17 C 7.133820 8.470878 8.975924 8.262102 6.889317 18 C 7.802006 9.165871 9.710930 9.009584 7.622244 19 C 9.132611 10.507058 11.085919 10.396380 9.009188 20 C 9.827000 11.191523 11.770526 11.082562 9.706750 21 C 9.320199 10.645785 11.188583 10.500306 9.157775 22 C 8.016445 9.320492 9.823960 9.125218 7.792938 23 H 7.811452 9.050802 9.509997 8.821131 7.548527 24 H 10.054720 11.350705 11.886369 11.210039 9.899578 25 H 10.880897 12.250825 12.849280 12.168271 10.791720 26 H 9.746873 11.121851 11.717674 11.039985 9.657328 27 H 7.430091 8.780617 9.316791 8.622649 7.247226 28 H 5.658110 6.886921 7.275102 6.543425 5.239955 29 H 5.440171 6.743461 7.196115 6.482080 5.117956 30 H 4.171520 5.182642 5.179974 4.150217 2.795516 11 12 13 14 15 11 H 0.000000 12 H 2.457490 0.000000 13 H 4.293504 2.489043 0.000000 14 H 4.961497 4.301492 2.490013 0.000000 15 H 4.302402 4.954659 4.298727 2.472359 0.000000 16 H 3.840454 5.564912 5.891447 4.667506 2.330725 17 C 6.513700 8.897695 10.051654 9.237563 6.952505 18 C 7.243126 9.654944 10.795729 9.910063 7.561395 19 C 8.618721 11.037545 12.171545 11.219026 8.831799 20 C 9.308831 11.712084 12.849435 11.891571 9.515915 21 C 8.767941 11.112767 12.248257 11.353230 9.053458 22 C 7.415676 9.736908 10.878287 10.057806 7.814841 23 H 7.189514 9.406925 10.532461 9.784926 7.660931 24 H 9.512753 11.804928 12.927256 12.038615 9.784547 25 H 10.388459 12.796176 13.928837 12.931969 10.537709 26 H 9.270203 11.682412 12.801545 11.816159 9.420191 27 H 6.884458 9.270861 10.395930 9.527895 7.208396 28 H 4.902891 7.153602 8.315395 7.704073 5.658750 29 H 4.802031 7.142191 8.268475 7.558069 5.382448 30 H 2.162316 4.616053 6.196581 6.201785 4.658203 16 17 18 19 20 16 H 0.000000 17 C 4.671239 0.000000 18 C 5.251475 1.407620 0.000000 19 C 6.551851 2.435373 1.391595 0.000000 20 C 7.274645 2.823512 2.421553 1.398284 0.000000 21 C 6.878927 2.440816 2.788551 2.411792 1.394944 22 C 5.649242 1.405957 2.409798 2.779922 2.416124 23 H 5.642572 2.154747 3.396313 3.867649 3.399601 24 H 7.691121 3.420288 3.875411 3.400242 2.156735 25 H 8.314615 3.910118 3.405860 2.160310 1.086609 26 H 7.167445 3.415368 2.147309 1.086993 2.157758 27 H 4.925685 2.164669 1.086200 2.142434 3.399159 28 H 3.616678 2.167065 3.463614 4.602412 4.826646 29 H 3.142306 2.791432 2.795821 4.150504 5.180246 30 H 3.062345 4.441074 5.112387 6.478167 7.196948 21 22 23 24 25 21 C 0.000000 22 C 1.394127 0.000000 23 H 2.151430 1.087729 0.000000 24 H 1.086884 2.151574 2.472318 0.000000 25 H 2.158171 3.402822 4.298762 2.490126 0.000000 26 H 3.398514 3.866902 4.954630 4.301508 2.488976 27 H 3.874641 3.400567 4.302422 4.961521 4.293472 28 H 4.006431 2.613324 2.330837 4.667546 5.891490 29 H 5.182871 4.171694 4.658297 6.201965 6.196834 30 H 6.748387 5.445694 5.392020 7.565539 8.269436 26 27 28 29 30 26 H 0.000000 27 H 2.457461 0.000000 28 H 5.564867 3.840428 0.000000 29 H 4.616373 2.162756 3.062380 0.000000 30 H 7.135446 4.790524 3.143574 2.822088 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3872986 0.1440810 0.1439339 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8699404801 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000084 -0.000098 -0.000135 Rot= 1.000000 -0.000037 0.000003 -0.000022 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101450470 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439323 0.000518079 -0.000388088 2 6 -0.000486274 -0.000971484 0.000357814 3 6 -0.000049006 0.000995637 0.000583292 4 6 0.000111486 -0.000540905 -0.000540116 5 6 -0.000000595 0.000040146 -0.000024194 6 6 -0.000041424 -0.000017024 0.000016154 7 6 0.000048457 -0.000030812 0.000036704 8 6 0.000040793 0.000053319 -0.000042503 9 6 -0.000050749 -0.000022746 -0.000000571 10 6 0.000028338 -0.000011513 0.000004491 11 1 -0.000010463 0.000002118 0.000011093 12 1 0.000012035 0.000005602 0.000003952 13 1 -0.000011909 -0.000019910 0.000018123 14 1 -0.000016298 0.000012063 -0.000015585 15 1 0.000012044 0.000004996 -0.000004381 16 1 0.000007184 0.000003489 -0.000009989 17 6 0.000006262 -0.000024669 -0.000020459 18 6 -0.000025537 0.000011487 -0.000016476 19 6 0.000017392 0.000019808 0.000035364 20 6 0.000006439 -0.000056962 -0.000035124 21 6 -0.000028789 0.000038965 -0.000024921 22 6 0.000004825 0.000015301 0.000046824 23 1 -0.000004231 -0.000007619 -0.000012865 24 1 0.000015088 -0.000010497 0.000005035 25 1 -0.000007863 0.000016695 0.000016148 26 1 -0.000004995 -0.000003109 -0.000008267 27 1 0.000008212 0.000001373 0.000003182 28 1 -0.000007049 -0.000007413 -0.000004352 29 1 -0.000024052 -0.000010138 -0.000001376 30 1 0.000011356 -0.000004275 0.000011093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995637 RMS 0.000207878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797312 RMS 0.000094790 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 9 out of 31 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 2 3 4 5 6 DE= -7.90D-07 DEPred=-6.51D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.81D-02 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00041 0.00207 0.00762 0.01571 0.01657 Eigenvalues --- 0.01750 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01770 0.01776 0.01813 Eigenvalues --- 0.01848 0.02048 0.02057 0.02282 0.02403 Eigenvalues --- 0.02444 0.02648 0.02665 0.02727 0.02814 Eigenvalues --- 0.03253 0.12500 0.14050 0.14651 0.15681 Eigenvalues --- 0.15966 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16017 0.16037 0.16108 0.16179 Eigenvalues --- 0.18502 0.19672 0.21508 0.21853 0.22000 Eigenvalues --- 0.22007 0.22124 0.22489 0.22773 0.23785 Eigenvalues --- 0.24362 0.25874 0.30142 0.31087 0.33492 Eigenvalues --- 0.34402 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34818 0.34826 0.34841 Eigenvalues --- 0.34876 0.34943 0.35014 0.35239 0.35300 Eigenvalues --- 0.38230 0.38343 0.39093 0.39437 0.41727 Eigenvalues --- 0.41781 0.41801 0.41978 0.42178 0.43419 Eigenvalues --- 0.49841 0.63245 0.650361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.63766152D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07962 -1.21416 -0.03927 0.20420 -0.03039 Iteration 1 RMS(Cart)= 0.00530688 RMS(Int)= 0.00000837 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 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 2.53754 -0.00005 -0.00017 0.00007 -0.00010 2.53744 R2 2.78075 0.00002 0.00013 0.00001 0.00014 2.78089 R3 2.06021 0.00000 -0.00006 0.00005 -0.00001 2.06021 R4 2.80441 0.00000 0.00001 0.00001 0.00001 2.80442 R5 2.06301 0.00001 0.00008 -0.00008 0.00001 2.06302 R6 2.53756 -0.00006 -0.00017 0.00006 -0.00011 2.53745 R7 2.06299 0.00001 0.00006 -0.00003 0.00003 2.06301 R8 2.78080 0.00001 0.00016 -0.00013 0.00004 2.78084 R9 2.06019 0.00001 -0.00004 0.00007 0.00002 2.06021 R10 2.65686 -0.00001 -0.00003 -0.00003 -0.00006 2.65680 R11 2.66002 0.00002 -0.00000 0.00006 0.00006 2.66007 R12 2.63449 0.00003 0.00010 -0.00000 0.00010 2.63459 R13 2.05551 0.00001 0.00001 0.00001 0.00002 2.05553 R14 2.63608 -0.00002 -0.00007 -0.00003 -0.00010 2.63598 R15 2.05392 -0.00000 -0.00001 0.00000 -0.00001 2.05391 R16 2.64236 0.00003 0.00007 0.00004 0.00011 2.64247 R17 2.05339 0.00000 0.00001 -0.00001 -0.00000 2.05339 R18 2.62973 -0.00001 0.00003 -0.00009 -0.00005 2.62968 R19 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05411 R20 2.05260 0.00001 0.00002 0.00001 0.00003 2.05263 R21 2.66002 0.00001 -0.00007 0.00012 0.00005 2.66007 R22 2.65687 -0.00002 -0.00006 -0.00002 -0.00008 2.65679 R23 2.62973 -0.00001 0.00006 -0.00010 -0.00004 2.62969 R24 2.05262 0.00000 0.00003 -0.00003 -0.00000 2.05262 R25 2.64237 0.00003 0.00001 0.00006 0.00007 2.64245 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00001 2.05411 R27 2.63606 -0.00002 0.00001 -0.00009 -0.00008 2.63598 R28 2.05339 -0.00000 0.00000 -0.00000 -0.00000 2.05339 R29 2.63452 0.00002 0.00005 0.00002 0.00007 2.63459 R30 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R31 2.05551 0.00001 0.00001 0.00001 0.00002 2.05553 A1 2.22699 -0.00002 -0.00086 0.00069 -0.00017 2.22681 A2 2.05376 0.00002 0.00033 -0.00021 0.00013 2.05388 A3 2.00241 0.00000 0.00053 -0.00048 0.00005 2.00246 A4 2.16433 -0.00002 0.00009 -0.00013 -0.00005 2.16428 A5 2.09057 0.00000 -0.00027 0.00022 -0.00007 2.09050 A6 2.02768 0.00003 0.00021 -0.00009 0.00011 2.02779 A7 2.16442 -0.00004 -0.00020 -0.00002 -0.00024 2.16419 A8 2.02769 0.00003 0.00012 0.00002 0.00013 2.02782 A9 2.09044 0.00002 0.00011 0.00000 0.00010 2.09054 A10 2.22689 0.00000 -0.00004 0.00011 0.00007 2.22696 A11 2.05387 0.00000 -0.00007 0.00005 -0.00002 2.05385 A12 2.00241 -0.00001 0.00011 -0.00017 -0.00006 2.00236 A13 2.07096 0.00002 0.00009 -0.00001 0.00008 2.07104 A14 2.15534 -0.00000 -0.00006 0.00007 0.00001 2.15535 A15 2.05688 -0.00002 -0.00003 -0.00005 -0.00009 2.05679 A16 2.11726 0.00002 0.00007 0.00004 0.00011 2.11736 A17 2.07706 0.00000 0.00005 0.00000 0.00005 2.07711 A18 2.08887 -0.00002 -0.00012 -0.00004 -0.00016 2.08871 A19 2.09544 -0.00001 -0.00004 0.00001 -0.00004 2.09540 A20 2.09031 -0.00002 -0.00010 -0.00010 -0.00019 2.09012 A21 2.09744 0.00003 0.00014 0.00009 0.00023 2.09767 A22 2.08412 -0.00001 -0.00002 -0.00003 -0.00005 2.08407 A23 2.10020 0.00003 0.00019 0.00008 0.00028 2.10047 A24 2.09886 -0.00003 -0.00018 -0.00005 -0.00023 2.09864 A25 2.10220 0.00001 0.00004 0.00002 0.00006 2.10226 A26 2.09415 -0.00002 -0.00016 -0.00000 -0.00016 2.09399 A27 2.08684 0.00001 0.00011 -0.00002 0.00010 2.08693 A28 2.11047 0.00000 -0.00002 0.00002 0.00000 2.11048 A29 2.09268 -0.00000 -0.00003 0.00004 0.00001 2.09269 A30 2.08004 -0.00000 0.00005 -0.00006 -0.00002 2.08002 A31 2.15532 -0.00001 -0.00054 0.00048 -0.00006 2.15526 A32 2.07101 0.00002 0.00042 -0.00031 0.00011 2.07113 A33 2.05686 -0.00001 0.00012 -0.00017 -0.00006 2.05680 A34 2.11047 0.00001 -0.00003 0.00005 0.00002 2.11049 A35 2.09274 -0.00001 -0.00029 0.00021 -0.00007 2.09266 A36 2.07998 0.00000 0.00032 -0.00026 0.00005 2.08003 A37 2.10223 0.00000 -0.00005 0.00006 0.00002 2.10224 A38 2.08685 0.00001 0.00014 -0.00005 0.00009 2.08694 A39 2.09411 -0.00001 -0.00009 -0.00002 -0.00011 2.09400 A40 2.08411 -0.00001 0.00004 -0.00007 -0.00003 2.08408 A41 2.09882 -0.00002 -0.00018 -0.00000 -0.00019 2.09863 A42 2.10025 0.00003 0.00015 0.00007 0.00022 2.10047 A43 2.09542 -0.00000 0.00000 -0.00001 -0.00001 2.09542 A44 2.09751 0.00002 0.00008 0.00007 0.00015 2.09766 A45 2.09025 -0.00002 -0.00008 -0.00006 -0.00015 2.09010 A46 2.11729 0.00001 -0.00008 0.00014 0.00006 2.11734 A47 2.07703 0.00001 0.00015 -0.00006 0.00009 2.07711 A48 2.08887 -0.00002 -0.00006 -0.00008 -0.00014 2.08873 D1 3.12025 0.00020 -0.00017 -0.00007 -0.00024 3.12001 D2 0.01734 -0.00020 0.00009 0.00011 0.00020 0.01755 D3 -0.02948 0.00020 -0.00054 0.00011 -0.00043 -0.02990 D4 -3.13238 -0.00019 -0.00028 0.00030 0.00002 -3.13236 D5 -0.02310 0.00000 -0.00293 0.00036 -0.00256 -0.02567 D6 3.11928 0.00000 -0.00316 0.00063 -0.00253 3.11676 D7 3.12642 0.00000 -0.00256 0.00018 -0.00238 3.12403 D8 -0.01438 -0.00000 -0.00279 0.00045 -0.00234 -0.01673 D9 1.67552 -0.00080 -0.00000 0.00000 0.00000 1.67552 D10 -1.50448 -0.00041 -0.00045 0.00026 -0.00018 -1.50466 D11 -1.50349 -0.00041 -0.00026 -0.00017 -0.00043 -1.50393 D12 1.59970 -0.00003 -0.00071 0.00009 -0.00062 1.59908 D13 3.12068 0.00019 -0.00069 0.00035 -0.00034 3.12034 D14 -0.02671 0.00019 -0.00085 -0.00028 -0.00114 -0.02784 D15 0.01878 -0.00021 -0.00023 0.00008 -0.00015 0.01864 D16 -3.12860 -0.00021 -0.00039 -0.00056 -0.00095 -3.12955 D17 -3.14078 -0.00001 -0.00552 -0.00086 -0.00638 3.13602 D18 0.00040 -0.00001 -0.00557 -0.00083 -0.00640 -0.00600 D19 0.00646 -0.00001 -0.00536 -0.00024 -0.00560 0.00086 D20 -3.13555 -0.00000 -0.00541 -0.00021 -0.00562 -3.14117 D21 3.14026 0.00000 0.00052 0.00005 0.00056 3.14082 D22 -0.00106 0.00000 0.00025 -0.00010 0.00015 -0.00091 D23 -0.00094 0.00000 0.00056 0.00002 0.00058 -0.00037 D24 3.14092 -0.00000 0.00029 -0.00013 0.00017 3.14109 D25 -3.14040 -0.00000 -0.00054 0.00014 -0.00040 -3.14080 D26 0.00189 -0.00001 -0.00078 -0.00037 -0.00115 0.00074 D27 0.00078 -0.00000 -0.00058 0.00017 -0.00041 0.00036 D28 -3.14012 -0.00001 -0.00083 -0.00034 -0.00116 -3.14129 D29 0.00048 -0.00000 -0.00010 -0.00030 -0.00040 0.00008 D30 -3.14131 -0.00000 0.00016 -0.00031 -0.00015 -3.14146 D31 -3.14139 0.00000 0.00017 -0.00015 0.00001 -3.14138 D32 0.00001 0.00000 0.00043 -0.00017 0.00026 0.00027 D33 0.00018 0.00000 -0.00035 0.00039 0.00004 0.00022 D34 3.14136 0.00000 0.00041 -0.00013 0.00028 -3.14154 D35 -3.14122 -0.00000 -0.00061 0.00040 -0.00021 -3.14143 D36 -0.00004 0.00000 0.00015 -0.00012 0.00003 -0.00001 D37 -0.00034 0.00000 0.00032 -0.00020 0.00012 -0.00022 D38 3.14100 0.00000 0.00071 -0.00026 0.00045 3.14144 D39 -3.14152 -0.00000 -0.00044 0.00032 -0.00012 3.14154 D40 -0.00019 0.00000 -0.00005 0.00026 0.00021 0.00002 D41 -0.00015 -0.00000 0.00015 -0.00008 0.00007 -0.00008 D42 3.14075 0.00000 0.00039 0.00043 0.00082 3.14157 D43 -3.14149 -0.00000 -0.00023 -0.00002 -0.00025 3.14144 D44 -0.00058 0.00000 0.00001 0.00048 0.00049 -0.00009 D45 3.14115 0.00000 -0.00045 0.00048 0.00002 3.14117 D46 -0.00169 0.00000 -0.00054 0.00021 -0.00034 -0.00203 D47 -0.00123 0.00000 -0.00022 0.00021 -0.00002 -0.00124 D48 3.13911 0.00000 -0.00031 -0.00006 -0.00038 3.13874 D49 -3.14140 0.00000 0.00061 -0.00039 0.00022 -3.14118 D50 -0.00036 -0.00000 0.00048 -0.00045 0.00003 -0.00033 D51 0.00094 0.00000 0.00040 -0.00014 0.00026 0.00119 D52 -3.14121 -0.00000 0.00026 -0.00019 0.00007 -3.14114 D53 0.00061 -0.00000 -0.00005 -0.00004 -0.00009 0.00052 D54 3.14147 -0.00000 -0.00009 -0.00004 -0.00013 3.14134 D55 -3.13974 -0.00000 0.00004 0.00023 0.00027 -3.13947 D56 0.00112 -0.00000 -0.00000 0.00023 0.00023 0.00135 D57 0.00034 -0.00000 0.00016 -0.00021 -0.00004 0.00030 D58 3.14124 -0.00000 -0.00027 0.00030 0.00004 3.14128 D59 -3.14052 -0.00000 0.00020 -0.00021 -0.00000 -3.14052 D60 0.00039 -0.00000 -0.00023 0.00030 0.00008 0.00046 D61 -0.00063 0.00001 0.00001 0.00027 0.00028 -0.00035 D62 3.14116 0.00000 -0.00055 0.00046 -0.00008 3.14108 D63 -3.14153 0.00000 0.00044 -0.00024 0.00020 -3.14133 D64 0.00026 -0.00000 -0.00012 -0.00005 -0.00016 0.00009 D65 -0.00002 -0.00001 -0.00029 -0.00010 -0.00039 -0.00041 D66 -3.14106 -0.00000 -0.00016 -0.00005 -0.00021 -3.14126 D67 3.14137 0.00000 0.00026 -0.00029 -0.00003 3.14134 D68 0.00034 0.00000 0.00039 -0.00024 0.00016 0.00049 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017706 0.001800 NO RMS Displacement 0.005307 0.001200 NO Predicted change in Energy=-1.139394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260119 -0.493211 0.031113 2 6 0 0.157201 0.162122 1.126276 3 6 0 1.412143 -0.151846 1.853534 4 6 0 2.574167 0.492104 1.658518 5 6 0 3.853594 0.264461 2.348969 6 6 0 4.963175 1.049135 1.988793 7 6 0 6.201169 0.880842 2.607463 8 6 0 6.358507 -0.080963 3.605420 9 6 0 5.265784 -0.870753 3.976261 10 6 0 4.030875 -0.701311 3.357600 11 1 0 3.196052 -1.326104 3.661806 12 1 0 5.378068 -1.623106 4.752731 13 1 0 7.321256 -0.216104 4.090775 14 1 0 7.042049 1.501553 2.309215 15 1 0 4.847529 1.800885 1.211184 16 1 0 2.597944 1.275675 0.900875 17 6 0 -1.496396 -0.266226 -0.734170 18 6 0 -2.461943 0.695818 -0.382514 19 6 0 -3.612985 0.865903 -1.145826 20 6 0 -3.832855 0.079991 -2.281302 21 6 0 -2.887121 -0.878995 -2.644180 22 6 0 -1.734517 -1.047893 -1.878236 23 1 0 -1.001002 -1.797356 -2.167090 24 1 0 -3.045431 -1.497112 -3.524057 25 1 0 -4.732970 0.215443 -2.874736 26 1 0 -4.344331 1.615259 -0.854028 27 1 0 -2.313060 1.316178 0.496585 28 1 0 0.378879 -1.285665 -0.359099 29 1 0 -0.460023 0.956073 1.551122 30 1 0 1.346699 -0.934795 2.611502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342758 0.000000 3 C 2.496840 1.484035 0.000000 4 C 3.413571 2.496777 1.342759 0.000000 5 C 4.782170 3.894710 2.525756 1.471555 0.000000 6 C 5.787412 4.962672 3.751064 2.475222 1.405920 7 C 7.090404 6.264185 4.956775 3.769185 2.440872 8 C 7.533381 6.682921 5.247918 4.294189 2.823576 9 C 6.800172 5.940275 4.457953 3.804486 2.435379 10 C 5.433364 4.552984 3.069508 2.536358 1.407651 11 H 5.081413 4.228279 2.798403 2.775929 2.164671 12 H 7.440396 6.602701 5.128207 4.680825 3.415407 13 H 8.604353 7.762408 6.318781 5.380732 3.910181 14 H 7.905093 7.112985 5.885339 4.626485 3.420267 15 H 5.722194 4.969097 4.003454 2.661050 2.154776 16 H 3.471882 2.692216 2.086024 1.090217 2.167068 17 C 1.471585 2.525693 3.894726 4.782207 6.197561 18 C 2.536318 3.069397 4.552690 5.437805 6.894423 19 C 3.804483 4.457809 5.940024 6.803303 8.265901 20 C 4.294213 5.247750 6.682860 7.532726 8.975240 21 C 3.769239 4.956628 6.264332 7.086522 8.466183 22 C 2.475305 3.750976 4.962910 5.783163 7.128710 23 H 2.661165 4.003404 4.969546 5.714782 6.943556 24 H 4.626555 5.885194 7.113241 7.899111 9.229957 25 H 5.380757 6.318601 7.762335 8.603557 10.050799 26 H 4.680803 5.128061 6.602314 7.445804 8.904483 27 H 2.775809 2.798311 4.227711 5.090596 6.524189 28 H 1.090215 2.086041 2.692383 3.471387 4.670135 29 H 2.109695 1.091705 2.196348 3.071337 4.440965 30 H 3.071689 2.196367 1.091700 2.109715 2.791354 6 7 8 9 10 6 C 0.000000 7 C 1.394167 0.000000 8 C 2.416103 1.394899 0.000000 9 C 2.779851 2.411771 1.398333 0.000000 10 C 2.409746 2.788564 2.421594 1.391565 0.000000 11 H 3.400508 3.874659 3.399218 2.142433 1.086203 12 H 3.866828 3.398445 2.157728 1.086991 2.147330 13 H 3.402896 2.158263 1.086608 2.160241 3.405815 14 H 2.151527 1.086883 2.156788 3.400293 3.875422 15 H 1.087740 2.151375 3.399525 3.867588 3.396323 16 H 2.613275 4.006440 4.826683 4.602448 3.463706 17 C 7.132374 8.469638 8.975849 8.263213 6.890762 18 C 7.802584 9.166444 9.711197 9.009486 7.622146 19 C 9.132905 10.507379 11.086097 10.396360 9.009195 20 C 9.825635 11.190309 11.770440 11.083603 9.708032 21 C 9.317150 10.643016 11.188208 10.502389 9.160328 22 C 8.013147 9.317543 9.823567 9.127471 7.795757 23 H 7.806746 9.046566 9.509482 8.824509 7.552701 24 H 10.050506 11.346797 11.885662 11.212645 9.902757 25 H 10.879531 12.249598 12.849169 12.169267 10.792934 26 H 9.748426 11.123348 11.718131 11.039306 9.656521 27 H 7.432469 8.782790 9.317345 8.621466 7.245769 28 H 5.655056 6.884279 7.274934 6.545941 5.243319 29 H 5.441626 6.744849 7.196383 6.481008 5.116487 30 H 4.171648 5.182898 5.180263 4.150409 2.795706 11 12 13 14 15 11 H 0.000000 12 H 2.457544 0.000000 13 H 4.293416 2.488739 0.000000 14 H 4.961536 4.301523 2.490433 0.000000 15 H 4.302439 4.954568 4.298792 2.472083 0.000000 16 H 3.840537 5.564963 5.891565 4.667389 2.330830 17 C 6.516672 8.899745 10.051546 9.235382 6.950016 18 C 7.242762 9.654736 10.795967 9.910625 7.562369 19 C 8.618655 11.037535 12.171703 11.219230 8.832326 20 C 9.311453 11.714062 12.849328 11.889375 9.513569 21 C 8.773275 11.116715 12.247857 11.348637 9.048226 22 C 7.421588 9.741121 10.877866 10.052986 7.809185 23 H 7.198150 9.413119 10.531913 9.778076 7.652802 24 H 9.519558 11.810014 12.926517 12.032303 9.777428 25 H 10.390964 12.798109 13.928709 12.929753 10.535384 26 H 9.268320 11.681088 12.801988 11.818152 9.422837 27 H 6.881176 9.268636 10.396447 9.530900 7.212463 28 H 4.909763 7.157971 8.315163 7.699761 5.653442 29 H 4.798979 7.140432 8.268744 7.559983 5.385106 30 H 2.162490 4.616337 6.196781 6.201950 4.658395 16 17 18 19 20 16 H 0.000000 17 C 4.670594 0.000000 18 C 5.252216 1.407648 0.000000 19 C 6.552293 2.435391 1.391572 0.000000 20 C 7.274000 2.823566 2.421578 1.398322 0.000000 21 C 6.877205 2.440848 2.788538 2.411765 1.394900 22 C 5.647357 1.405913 2.409743 2.779872 2.416115 23 H 5.639888 2.154770 3.396319 3.867608 3.399540 24 H 7.688696 3.420243 3.875396 3.400286 2.156788 25 H 8.313942 3.910171 3.405803 2.160230 1.086609 26 H 7.168695 3.415420 2.147344 1.086990 2.157722 27 H 4.927783 2.164648 1.086199 2.142445 3.399205 28 H 3.615556 2.167162 3.463683 4.602518 4.826861 29 H 3.142630 2.791173 2.795419 4.150040 5.179864 30 H 3.062358 4.441137 5.111633 6.477538 7.197021 21 22 23 24 25 21 C 0.000000 22 C 1.394165 0.000000 23 H 2.151384 1.087739 0.000000 24 H 1.086883 2.151516 2.472084 0.000000 25 H 2.158265 3.402904 4.298804 2.490432 0.000000 26 H 3.398442 3.866849 4.954587 4.301518 2.488731 27 H 3.874627 3.400488 4.302413 4.961505 4.293412 28 H 4.006712 2.613571 2.331251 4.667716 5.891753 29 H 5.182552 4.171416 4.658233 6.201605 6.196356 30 H 6.749115 5.446506 5.393575 7.566512 8.269476 26 27 28 29 30 26 H 0.000000 27 H 2.457575 0.000000 28 H 5.564983 3.840354 0.000000 29 H 4.615965 2.162283 3.062367 0.000000 30 H 7.134459 4.788902 3.143924 2.822062 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3870682 0.1440502 0.1439706 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8715577935 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000055 0.000019 -0.000055 Rot= 1.000000 0.000004 0.000012 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) = -618.101450675 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372047 0.000513362 -0.000456806 2 6 -0.000487952 -0.001015499 0.000412121 3 6 -0.000105342 0.001018374 0.000608168 4 6 0.000202078 -0.000516692 -0.000555967 5 6 0.000002978 0.000009949 -0.000014683 6 6 -0.000004465 -0.000008774 -0.000005729 7 6 0.000002734 0.000005894 0.000013190 8 6 0.000007328 0.000000408 -0.000011977 9 6 -0.000009609 -0.000002711 0.000002091 10 6 0.000001411 -0.000000482 0.000012516 11 1 -0.000003261 0.000000829 0.000000339 12 1 0.000000538 -0.000000713 0.000000471 13 1 -0.000001622 -0.000002715 0.000002098 14 1 -0.000002464 0.000002438 -0.000003960 15 1 0.000002419 0.000001642 -0.000000225 16 1 0.000003151 0.000004632 0.000003056 17 6 0.000020978 -0.000008334 0.000000605 18 6 -0.000011367 -0.000004113 -0.000000106 19 6 0.000009452 0.000008617 0.000009099 20 6 0.000002928 -0.000005478 -0.000012617 21 6 -0.000011485 -0.000003742 -0.000001633 22 6 0.000007111 0.000001609 0.000006461 23 1 -0.000000700 -0.000000513 -0.000003621 24 1 0.000004512 -0.000001300 -0.000000566 25 1 -0.000002171 0.000000285 0.000003383 26 1 -0.000000842 -0.000000259 0.000001597 27 1 0.000002664 0.000007795 -0.000000011 28 1 -0.000004658 -0.000003559 -0.000006215 29 1 -0.000004807 -0.000002603 -0.000001206 30 1 0.000008419 0.000001654 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018374 RMS 0.000213116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810501 RMS 0.000095419 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 9 out of 31 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 2 3 4 5 6 7 DE= -2.04D-07 DEPred=-1.14D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.34D-02 DXMaxT set to 1.11D+00 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00046 0.00135 0.00839 0.01576 0.01625 Eigenvalues --- 0.01747 0.01754 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01770 0.01776 0.01813 Eigenvalues --- 0.01865 0.02049 0.02098 0.02283 0.02406 Eigenvalues --- 0.02431 0.02645 0.02666 0.02716 0.02864 Eigenvalues --- 0.03202 0.12476 0.12917 0.14233 0.15459 Eigenvalues --- 0.15941 0.15966 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16039 0.16046 0.16192 Eigenvalues --- 0.18048 0.20009 0.21507 0.21886 0.22000 Eigenvalues --- 0.22011 0.22058 0.22476 0.22899 0.23792 Eigenvalues --- 0.23975 0.26456 0.30419 0.31221 0.33453 Eigenvalues --- 0.33965 0.34797 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34819 0.34828 Eigenvalues --- 0.34847 0.34943 0.35055 0.35151 0.35400 Eigenvalues --- 0.38232 0.38344 0.39108 0.39453 0.41717 Eigenvalues --- 0.41792 0.41812 0.42041 0.42220 0.43521 Eigenvalues --- 0.49659 0.63782 0.650441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.00868507D-07. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.91589 -0.78194 -0.33591 0.27378 -0.07182 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00179908 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53744 0.00001 -0.00012 0.00012 0.00000 2.53745 R2 2.78089 -0.00002 0.00021 -0.00027 -0.00007 2.78082 R3 2.06021 0.00000 -0.00000 0.00001 0.00001 2.06021 R4 2.80442 0.00000 0.00003 -0.00003 0.00000 2.80442 R5 2.06302 0.00000 0.00001 -0.00000 0.00001 2.06303 R6 2.53745 0.00001 -0.00014 0.00015 0.00001 2.53746 R7 2.06301 -0.00000 0.00003 -0.00004 -0.00001 2.06301 R8 2.78084 -0.00001 0.00004 -0.00005 -0.00001 2.78083 R9 2.06021 0.00000 0.00003 -0.00002 0.00001 2.06022 R10 2.65680 -0.00000 -0.00009 0.00007 -0.00002 2.65679 R11 2.66007 0.00001 0.00004 -0.00000 0.00004 2.66011 R12 2.63459 0.00000 0.00012 -0.00010 0.00002 2.63462 R13 2.05553 0.00000 0.00002 -0.00001 0.00001 2.05554 R14 2.63598 0.00000 -0.00013 0.00011 -0.00002 2.63596 R15 2.05391 0.00000 -0.00001 0.00001 0.00000 2.05391 R16 2.64247 0.00001 0.00012 -0.00008 0.00004 2.64251 R17 2.05339 -0.00000 0.00000 -0.00000 -0.00000 2.05339 R18 2.62968 -0.00000 -0.00006 0.00003 -0.00003 2.62965 R19 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05412 R20 2.05263 0.00000 0.00003 -0.00002 0.00001 2.05263 R21 2.66007 0.00000 0.00005 -0.00004 0.00001 2.66008 R22 2.65679 -0.00000 -0.00011 0.00009 -0.00002 2.65677 R23 2.62969 -0.00001 -0.00004 0.00002 -0.00002 2.62967 R24 2.05262 0.00000 -0.00000 0.00002 0.00002 2.05263 R25 2.64245 0.00001 0.00007 -0.00003 0.00004 2.64249 R26 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05412 R27 2.63598 0.00000 -0.00011 0.00010 -0.00001 2.63597 R28 2.05339 -0.00000 -0.00000 0.00000 -0.00000 2.05339 R29 2.63459 0.00001 0.00009 -0.00006 0.00002 2.63461 R30 2.05391 0.00000 -0.00001 0.00001 0.00000 2.05391 R31 2.05553 0.00000 0.00002 -0.00001 0.00001 2.05554 A1 2.22681 0.00001 -0.00024 0.00015 -0.00009 2.22673 A2 2.05388 0.00000 0.00017 -0.00007 0.00010 2.05398 A3 2.00246 -0.00001 0.00007 -0.00008 -0.00001 2.00245 A4 2.16428 -0.00000 -0.00010 0.00008 -0.00001 2.16427 A5 2.09050 0.00001 -0.00010 0.00003 -0.00007 2.09043 A6 2.02779 0.00000 0.00017 -0.00009 0.00008 2.02787 A7 2.16419 0.00000 -0.00028 0.00021 -0.00008 2.16411 A8 2.02782 0.00001 0.00018 -0.00010 0.00008 2.02790 A9 2.09054 0.00001 0.00009 -0.00009 -0.00000 2.09053 A10 2.22696 -0.00001 0.00002 0.00000 0.00002 2.22698 A11 2.05385 0.00001 0.00004 -0.00003 0.00000 2.05385 A12 2.00236 -0.00000 -0.00005 0.00003 -0.00002 2.00234 A13 2.07104 0.00001 0.00011 -0.00007 0.00004 2.07108 A14 2.15535 -0.00001 -0.00002 0.00001 -0.00001 2.15534 A15 2.05679 0.00000 -0.00009 0.00006 -0.00003 2.05677 A16 2.11736 -0.00000 0.00012 -0.00009 0.00003 2.11739 A17 2.07711 0.00000 0.00007 -0.00005 0.00002 2.07713 A18 2.08871 -0.00000 -0.00019 0.00014 -0.00005 2.08866 A19 2.09540 -0.00000 -0.00004 0.00003 -0.00001 2.09539 A20 2.09012 -0.00000 -0.00023 0.00015 -0.00008 2.09003 A21 2.09767 0.00001 0.00027 -0.00018 0.00009 2.09776 A22 2.08407 0.00000 -0.00006 0.00005 -0.00001 2.08406 A23 2.10047 0.00000 0.00032 -0.00023 0.00009 2.10056 A24 2.09864 -0.00000 -0.00026 0.00019 -0.00008 2.09856 A25 2.10226 -0.00000 0.00007 -0.00006 0.00001 2.10228 A26 2.09399 0.00000 -0.00019 0.00015 -0.00003 2.09396 A27 2.08693 0.00000 0.00012 -0.00009 0.00002 2.08695 A28 2.11048 -0.00000 -0.00000 0.00001 0.00001 2.11048 A29 2.09269 -0.00000 0.00000 0.00000 0.00001 2.09270 A30 2.08002 0.00000 -0.00000 -0.00001 -0.00001 2.08001 A31 2.15526 -0.00000 -0.00008 0.00003 -0.00006 2.15520 A32 2.07113 -0.00000 0.00015 -0.00010 0.00005 2.07117 A33 2.05680 0.00000 -0.00007 0.00008 0.00001 2.05681 A34 2.11049 -0.00000 0.00003 -0.00003 -0.00001 2.11048 A35 2.09266 0.00000 -0.00010 0.00008 -0.00002 2.09264 A36 2.08003 -0.00000 0.00008 -0.00005 0.00003 2.08006 A37 2.10224 0.00000 0.00002 -0.00001 0.00001 2.10225 A38 2.08694 -0.00000 0.00012 -0.00011 0.00001 2.08695 A39 2.09400 0.00000 -0.00014 0.00012 -0.00001 2.09398 A40 2.08408 -0.00000 -0.00004 0.00004 -0.00000 2.08407 A41 2.09863 -0.00000 -0.00022 0.00016 -0.00006 2.09857 A42 2.10047 0.00000 0.00026 -0.00020 0.00006 2.10054 A43 2.09542 -0.00000 -0.00000 -0.00001 -0.00001 2.09541 A44 2.09766 0.00001 0.00017 -0.00011 0.00007 2.09773 A45 2.09010 -0.00000 -0.00017 0.00011 -0.00006 2.09004 A46 2.11734 0.00000 0.00007 -0.00006 0.00001 2.11735 A47 2.07711 0.00000 0.00011 -0.00006 0.00004 2.07716 A48 2.08873 -0.00000 -0.00017 0.00012 -0.00005 2.08868 D1 3.12001 0.00021 -0.00030 0.00046 0.00016 3.12017 D2 0.01755 -0.00020 0.00051 -0.00026 0.00026 0.01780 D3 -0.02990 0.00021 -0.00010 0.00042 0.00031 -0.02959 D4 -3.13236 -0.00020 0.00071 -0.00030 0.00041 -3.13195 D5 -0.02567 0.00000 0.00204 0.00041 0.00245 -0.02321 D6 3.11676 0.00000 0.00208 0.00033 0.00241 3.11917 D7 3.12403 0.00000 0.00185 0.00045 0.00230 3.12634 D8 -0.01673 0.00000 0.00189 0.00037 0.00226 -0.01446 D9 1.67552 -0.00081 0.00000 0.00000 0.00000 1.67552 D10 -1.50466 -0.00041 -0.00052 0.00055 0.00003 -1.50463 D11 -1.50393 -0.00041 -0.00079 0.00069 -0.00010 -1.50402 D12 1.59908 -0.00001 -0.00131 0.00125 -0.00007 1.59902 D13 3.12034 0.00020 -0.00047 0.00033 -0.00013 3.12020 D14 -0.02784 0.00021 -0.00096 0.00059 -0.00038 -0.02822 D15 0.01864 -0.00021 0.00007 -0.00024 -0.00017 0.01847 D16 -3.12955 -0.00021 -0.00043 0.00002 -0.00041 -3.12996 D17 3.13602 -0.00000 -0.00341 -0.00017 -0.00358 3.13244 D18 -0.00600 -0.00000 -0.00349 -0.00019 -0.00368 -0.00968 D19 0.00086 -0.00000 -0.00293 -0.00042 -0.00335 -0.00249 D20 -3.14117 -0.00001 -0.00300 -0.00044 -0.00345 3.13857 D21 3.14082 -0.00000 0.00020 -0.00002 0.00019 3.14101 D22 -0.00091 0.00000 0.00011 -0.00003 0.00008 -0.00083 D23 -0.00037 0.00000 0.00028 0.00001 0.00028 -0.00008 D24 3.14109 0.00000 0.00019 -0.00001 0.00018 3.14127 D25 -3.14080 -0.00000 -0.00019 -0.00007 -0.00026 -3.14106 D26 0.00074 -0.00000 -0.00061 0.00015 -0.00046 0.00027 D27 0.00036 -0.00000 -0.00027 -0.00009 -0.00036 0.00001 D28 -3.14129 -0.00000 -0.00069 0.00012 -0.00056 3.14134 D29 0.00008 0.00000 -0.00016 0.00016 0.00000 0.00008 D30 -3.14146 0.00000 0.00005 -0.00012 -0.00007 -3.14153 D31 -3.14138 0.00000 -0.00007 0.00018 0.00011 -3.14127 D32 0.00027 -0.00000 0.00014 -0.00010 0.00004 0.00031 D33 0.00022 -0.00000 0.00001 -0.00023 -0.00022 -0.00000 D34 -3.14154 -0.00000 0.00019 -0.00018 0.00001 -3.14154 D35 -3.14143 -0.00000 -0.00019 0.00005 -0.00015 -3.14158 D36 -0.00001 0.00000 -0.00002 0.00010 0.00008 0.00007 D37 -0.00022 0.00000 -0.00000 0.00015 0.00014 -0.00007 D38 3.14144 0.00000 0.00030 -0.00002 0.00028 -3.14146 D39 3.14154 -0.00000 -0.00018 0.00010 -0.00008 3.14146 D40 0.00002 -0.00000 0.00013 -0.00007 0.00005 0.00007 D41 -0.00008 0.00000 0.00013 0.00002 0.00015 0.00007 D42 3.14157 0.00000 0.00055 -0.00020 0.00035 -3.14126 D43 3.14144 0.00000 -0.00017 0.00019 0.00001 3.14146 D44 -0.00009 0.00000 0.00025 -0.00003 0.00022 0.00013 D45 3.14117 -0.00000 0.00028 -0.00018 0.00010 3.14127 D46 -0.00203 0.00000 0.00050 -0.00012 0.00038 -0.00165 D47 -0.00124 -0.00000 0.00025 -0.00011 0.00014 -0.00110 D48 3.13874 0.00000 0.00046 -0.00005 0.00041 3.13915 D49 -3.14118 -0.00000 -0.00034 0.00021 -0.00013 -3.14131 D50 -0.00033 -0.00000 -0.00005 -0.00005 -0.00010 -0.00043 D51 0.00119 -0.00000 -0.00030 0.00014 -0.00016 0.00103 D52 -3.14114 -0.00000 -0.00001 -0.00012 -0.00014 -3.14127 D53 0.00052 0.00000 -0.00018 0.00015 -0.00002 0.00050 D54 3.14134 0.00000 0.00006 -0.00004 0.00002 3.14136 D55 -3.13947 -0.00000 -0.00039 0.00009 -0.00029 -3.13977 D56 0.00135 -0.00000 -0.00016 -0.00010 -0.00026 0.00109 D57 0.00030 -0.00000 0.00015 -0.00023 -0.00008 0.00022 D58 3.14128 -0.00000 0.00011 -0.00015 -0.00004 3.14124 D59 -3.14052 0.00000 -0.00008 -0.00003 -0.00011 -3.14064 D60 0.00046 -0.00000 -0.00012 0.00005 -0.00007 0.00039 D61 -0.00035 -0.00000 -0.00020 0.00025 0.00005 -0.00030 D62 3.14108 0.00000 -0.00014 0.00024 0.00010 3.14118 D63 -3.14133 0.00000 -0.00017 0.00018 0.00001 -3.14132 D64 0.00009 0.00000 -0.00010 0.00017 0.00007 0.00016 D65 -0.00041 0.00000 0.00028 -0.00021 0.00007 -0.00034 D66 -3.14126 0.00000 -0.00000 0.00005 0.00005 -3.14122 D67 3.14134 0.00000 0.00022 -0.00020 0.00002 3.14136 D68 0.00049 -0.00000 -0.00007 0.00006 -0.00001 0.00048 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007100 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-4.686830D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259493 -0.493443 0.030045 2 6 0 0.156948 0.160098 1.126613 3 6 0 1.412240 -0.153859 1.853274 4 6 0 2.573441 0.491995 1.659612 5 6 0 3.853125 0.264678 2.349680 6 6 0 4.962832 1.048509 1.988095 7 6 0 6.201137 0.880314 2.606197 8 6 0 6.358661 -0.080565 3.605001 9 6 0 5.265734 -0.869354 3.977447 10 6 0 4.030519 -0.699945 3.359420 11 1 0 3.195482 -1.323727 3.665121 12 1 0 5.378119 -1.620803 4.754779 13 1 0 7.321600 -0.215698 4.089980 14 1 0 7.042060 1.500378 2.306727 15 1 0 4.847111 1.799485 1.209743 16 1 0 2.596308 1.276941 0.903358 17 6 0 -1.495919 -0.266168 -0.734843 18 6 0 -2.461114 0.696099 -0.382799 19 6 0 -3.612414 0.866428 -1.145645 20 6 0 -3.832908 0.080562 -2.281061 21 6 0 -2.887478 -0.878550 -2.644376 22 6 0 -1.734583 -1.047669 -1.878895 23 1 0 -1.001308 -1.797218 -2.168150 24 1 0 -3.046155 -1.496593 -3.524241 25 1 0 -4.733268 0.216234 -2.874072 26 1 0 -4.343478 1.615955 -0.853578 27 1 0 -2.311593 1.316600 0.496102 28 1 0 0.380299 -1.284504 -0.361700 29 1 0 -0.461382 0.952316 1.553091 30 1 0 1.347815 -0.938496 2.609577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342759 0.000000 3 C 2.496833 1.484036 0.000000 4 C 3.413516 2.496734 1.342766 0.000000 5 C 4.782163 3.894683 2.525769 1.471550 0.000000 6 C 5.786559 4.962656 3.751076 2.475237 1.405911 7 C 7.089676 6.264191 4.956807 3.769216 2.440895 8 C 7.533309 6.682931 5.247952 4.294212 2.823603 9 C 6.800840 5.940262 4.457966 3.804480 2.435388 10 C 5.434297 4.552983 3.069539 2.536364 1.407672 11 H 5.083306 4.228291 2.798451 2.775941 2.164696 12 H 7.441553 6.602713 5.128240 4.680833 3.415428 13 H 8.604253 7.762409 6.318798 5.380755 3.910207 14 H 7.903878 7.112931 5.885320 4.626462 3.420250 15 H 5.720718 4.969118 4.003501 2.661106 2.154785 16 H 3.471676 2.692147 2.086036 1.090221 2.167052 17 C 1.471549 2.525607 3.894657 4.782041 6.197447 18 C 2.536255 3.069181 4.552508 5.436897 6.893634 19 C 3.804415 4.457594 5.939836 6.802534 8.265209 20 C 4.294180 5.247620 6.682758 7.532561 8.975119 21 C 3.769236 4.956579 6.264313 7.086914 8.466599 22 C 2.475300 3.750956 4.962910 5.783655 7.129207 23 H 2.661236 4.003512 4.969677 5.715863 6.944618 24 H 4.626526 5.885145 7.113219 7.899789 9.230660 25 H 5.380725 6.318452 7.762219 8.603390 10.050675 26 H 4.680736 5.127818 6.602089 7.444675 8.903433 27 H 2.775713 2.797988 4.227422 5.088938 6.522732 28 H 1.090218 2.086105 2.692466 3.471530 4.670339 29 H 2.109656 1.091708 2.196405 3.071383 4.440988 30 H 3.071726 2.196419 1.091696 2.109715 2.791371 6 7 8 9 10 6 C 0.000000 7 C 1.394179 0.000000 8 C 2.416098 1.394888 0.000000 9 C 2.779833 2.411772 1.398354 0.000000 10 C 2.409737 2.788574 2.421608 1.391550 0.000000 11 H 3.400507 3.874671 3.399231 2.142416 1.086207 12 H 3.866812 3.398434 2.157728 1.086992 2.147331 13 H 3.402928 2.158308 1.086607 2.160212 3.405793 14 H 2.151488 1.086883 2.156833 3.400334 3.875431 15 H 1.087744 2.151358 3.399504 3.867574 3.396333 16 H 2.613288 4.006465 4.826697 4.602439 3.463709 17 C 7.131496 8.468862 8.975696 8.263743 6.891492 18 C 7.801302 9.165294 9.710520 9.009249 7.621971 19 C 9.131721 10.506297 11.085476 10.396178 9.009082 20 C 9.824849 11.189590 11.770291 11.084067 9.708640 21 C 9.316691 10.642605 11.188502 10.503499 9.161668 22 C 8.012675 9.317125 9.823900 9.128690 7.797260 23 H 7.806632 9.046478 9.510274 8.826387 7.554953 24 H 10.050238 11.346557 11.886202 11.214109 9.904481 25 H 10.878773 12.248900 12.849022 12.169710 10.793506 26 H 9.747026 11.122055 11.717205 11.038683 9.655909 27 H 7.430692 8.781196 9.316149 8.620559 7.244821 28 H 5.653681 6.883095 7.274957 6.547368 5.245241 29 H 5.442480 6.745619 7.196539 6.480420 5.115659 30 H 4.171664 5.182935 5.180299 4.150414 2.795724 11 12 13 14 15 11 H 0.000000 12 H 2.457542 0.000000 13 H 4.293377 2.488654 0.000000 14 H 4.961549 4.301562 2.490592 0.000000 15 H 4.302466 4.954556 4.298816 2.471971 0.000000 16 H 3.840549 5.564965 5.891597 4.667343 2.330888 17 C 6.518232 8.900751 10.051372 9.234117 6.948551 18 C 7.243095 9.654860 10.795305 9.909125 7.560675 19 C 8.619031 11.037708 12.171089 11.217780 8.830742 20 C 9.312753 11.714977 12.849162 11.888171 9.512262 21 C 8.775553 11.118387 12.248110 11.347619 9.047098 22 C 7.424140 9.742928 10.878147 10.051938 7.807988 23 H 7.201686 9.415686 10.532625 9.777241 7.651826 24 H 9.522333 11.812112 12.927002 12.031381 9.776420 25 H 10.392189 12.798992 13.928546 12.928575 10.534130 26 H 9.268025 11.680741 12.801084 11.816572 9.421142 27 H 6.880543 9.268027 10.395301 9.529059 7.210375 28 H 4.913459 7.160283 8.315134 7.697736 5.650914 29 H 4.797259 7.139434 8.268910 7.561084 5.386621 30 H 2.162509 4.616360 6.196784 6.201956 4.658449 16 17 18 19 20 16 H 0.000000 17 C 4.670247 0.000000 18 C 5.250628 1.407656 0.000000 19 C 6.550966 2.435381 1.391559 0.000000 20 C 7.273696 2.823567 2.421591 1.398346 0.000000 21 C 6.877824 2.440854 2.788555 2.411779 1.394895 22 C 5.648129 1.405902 2.409746 2.779869 2.416114 23 H 5.641582 2.154791 3.396343 3.867609 3.399524 24 H 7.689832 3.420222 3.875413 3.400329 2.156825 25 H 8.313649 3.910172 3.405788 2.160214 1.086608 26 H 7.166756 3.415418 2.147338 1.086991 2.157735 27 H 4.924928 2.164649 1.086207 2.142458 3.399239 28 H 3.615531 2.167126 3.463649 4.602481 4.826848 29 H 3.142770 2.790987 2.795040 4.149645 5.179562 30 H 3.062365 4.441170 5.112158 6.477910 7.196993 21 22 23 24 25 21 C 0.000000 22 C 1.394177 0.000000 23 H 2.151367 1.087743 0.000000 24 H 1.086884 2.151492 2.471995 0.000000 25 H 2.158299 3.402931 4.298819 2.490552 0.000000 26 H 3.398448 3.866846 4.954589 4.301563 2.488684 27 H 3.874653 3.400488 4.302435 4.961532 4.293412 28 H 4.006716 2.613560 2.331303 4.667680 5.891756 29 H 5.182349 4.171272 4.658228 6.201412 6.196014 30 H 6.748728 5.446052 5.392815 7.565856 8.269424 26 27 28 29 30 26 H 0.000000 27 H 2.457602 0.000000 28 H 5.564951 3.840293 0.000000 29 H 4.615533 2.161760 3.062387 0.000000 30 H 7.135088 4.789938 3.143930 2.822150 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3869541 0.1440499 0.1439788 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8753783747 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000052 -0.000025 -0.000062 Rot= 1.000000 0.000027 0.000015 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) = -618.101450755 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382748 0.000515361 -0.000453626 2 6 -0.000483753 -0.001034199 0.000409035 3 6 -0.000101859 0.001035661 0.000612029 4 6 0.000201738 -0.000509767 -0.000556250 5 6 0.000005844 -0.000003962 0.000001393 6 6 0.000000115 -0.000000252 -0.000006677 7 6 -0.000004100 0.000003229 -0.000002217 8 6 -0.000006634 -0.000006173 0.000004428 9 6 0.000007982 0.000003411 0.000000456 10 6 -0.000007349 0.000000257 -0.000000801 11 1 -0.000002812 0.000003035 -0.000001118 12 1 -0.000001752 -0.000000648 -0.000000570 13 1 0.000002488 0.000003253 -0.000003118 14 1 0.000002498 -0.000001654 0.000002606 15 1 -0.000001057 -0.000000356 0.000001486 16 1 0.000002179 -0.000000692 0.000002071 17 6 0.000001164 -0.000004641 -0.000000476 18 6 -0.000005412 -0.000000879 -0.000003910 19 6 0.000001138 -0.000001610 0.000000136 20 6 0.000000941 0.000003122 0.000002410 21 6 -0.000003463 -0.000003380 0.000001884 22 6 0.000003744 0.000001109 -0.000005289 23 1 -0.000000352 0.000001129 0.000002456 24 1 -0.000002136 0.000001547 -0.000000326 25 1 0.000000981 -0.000002460 -0.000002216 26 1 0.000000159 0.000000425 0.000000565 27 1 -0.000004034 0.000003580 -0.000005611 28 1 -0.000000959 -0.000000016 0.000000442 29 1 0.000006815 -0.000002725 0.000002681 30 1 0.000005139 -0.000001706 -0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035661 RMS 0.000214918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812345 RMS 0.000095691 Search for a local minimum. Step number 8 out of a maximum of 157 on scan point 9 out of 31 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 2 3 4 5 6 7 8 DE= -8.08D-08 DEPred=-4.69D-08 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.63D-03 DXMaxT set to 1.11D+00 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00041 0.00058 0.00823 0.01576 0.01607 Eigenvalues --- 0.01744 0.01752 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01770 0.01776 0.01813 Eigenvalues --- 0.01869 0.02056 0.02163 0.02282 0.02406 Eigenvalues --- 0.02424 0.02647 0.02665 0.02747 0.02860 Eigenvalues --- 0.03171 0.12487 0.13715 0.14202 0.15406 Eigenvalues --- 0.15942 0.15968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16012 0.16039 0.16047 0.16422 Eigenvalues --- 0.18032 0.19871 0.21530 0.21962 0.22000 Eigenvalues --- 0.22022 0.22073 0.22475 0.22982 0.23817 Eigenvalues --- 0.24740 0.27550 0.30409 0.33001 0.33521 Eigenvalues --- 0.34298 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34818 0.34824 0.34845 Eigenvalues --- 0.34858 0.34944 0.35112 0.35216 0.36458 Eigenvalues --- 0.38232 0.38342 0.39409 0.40389 0.41763 Eigenvalues --- 0.41790 0.41803 0.42058 0.43067 0.44089 Eigenvalues --- 0.50079 0.64737 0.658981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.83805324D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.22452 -0.98307 -0.35280 0.11136 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00233875 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 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 2.53745 0.00001 -0.00001 0.00001 -0.00001 2.53744 R2 2.78082 0.00001 -0.00006 0.00008 0.00002 2.78084 R3 2.06021 -0.00000 0.00001 -0.00001 0.00000 2.06021 R4 2.80442 0.00000 0.00001 -0.00000 0.00000 2.80443 R5 2.06303 -0.00000 -0.00000 -0.00001 -0.00001 2.06302 R6 2.53746 0.00001 -0.00000 -0.00000 -0.00001 2.53745 R7 2.06301 -0.00000 -0.00001 0.00001 -0.00000 2.06300 R8 2.78083 -0.00001 -0.00002 0.00000 -0.00001 2.78081 R9 2.06022 -0.00000 0.00002 -0.00002 0.00000 2.06022 R10 2.65679 -0.00000 -0.00003 0.00002 -0.00002 2.65677 R11 2.66011 -0.00001 0.00007 -0.00005 0.00002 2.66013 R12 2.63462 -0.00000 0.00005 -0.00003 0.00002 2.63464 R13 2.05554 -0.00000 0.00001 -0.00001 0.00000 2.05554 R14 2.63596 0.00000 -0.00005 0.00003 -0.00002 2.63593 R15 2.05391 0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64251 -0.00000 0.00008 -0.00005 0.00003 2.64253 R17 2.05339 0.00000 -0.00000 0.00000 0.00000 2.05339 R18 2.62965 0.00000 -0.00005 0.00004 -0.00001 2.62964 R19 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05263 0.00000 0.00001 -0.00001 0.00001 2.05264 R21 2.66008 0.00001 0.00004 -0.00002 0.00002 2.66011 R22 2.65677 0.00000 -0.00004 0.00003 -0.00001 2.65676 R23 2.62967 -0.00000 -0.00005 0.00003 -0.00002 2.62965 R24 2.05263 -0.00000 0.00002 -0.00001 0.00000 2.05264 R25 2.64249 -0.00000 0.00008 -0.00005 0.00002 2.64251 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63597 -0.00000 -0.00004 0.00001 -0.00002 2.63595 R28 2.05339 0.00000 -0.00000 0.00000 -0.00000 2.05339 R29 2.63461 0.00000 0.00005 -0.00002 0.00003 2.63464 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05554 -0.00000 0.00002 -0.00001 0.00000 2.05554 A1 2.22673 0.00003 -0.00006 0.00011 0.00005 2.22678 A2 2.05398 -0.00002 0.00013 -0.00011 0.00001 2.05399 A3 2.00245 -0.00002 -0.00006 0.00000 -0.00006 2.00239 A4 2.16427 -0.00000 -0.00006 0.00002 -0.00004 2.16422 A5 2.09043 0.00002 -0.00006 0.00006 -0.00000 2.09043 A6 2.02787 -0.00001 0.00012 -0.00007 0.00004 2.02791 A7 2.16411 0.00001 -0.00015 0.00009 -0.00006 2.16405 A8 2.02790 -0.00000 0.00013 -0.00005 0.00008 2.02798 A9 2.09053 0.00000 0.00002 -0.00004 -0.00001 2.09052 A10 2.22698 -0.00001 0.00005 -0.00006 -0.00001 2.22697 A11 2.05385 0.00001 0.00001 0.00002 0.00002 2.05388 A12 2.00234 0.00000 -0.00006 0.00004 -0.00002 2.00232 A13 2.07108 0.00000 0.00006 -0.00002 0.00004 2.07111 A14 2.15534 -0.00001 -0.00000 -0.00002 -0.00003 2.15532 A15 2.05677 0.00001 -0.00006 0.00005 -0.00001 2.05675 A16 2.11739 -0.00001 0.00006 -0.00005 0.00002 2.11741 A17 2.07713 0.00000 0.00004 -0.00002 0.00002 2.07715 A18 2.08866 0.00000 -0.00010 0.00007 -0.00003 2.08863 A19 2.09539 0.00000 -0.00002 0.00001 -0.00000 2.09539 A20 2.09003 0.00000 -0.00015 0.00010 -0.00005 2.08999 A21 2.09776 -0.00000 0.00017 -0.00011 0.00005 2.09781 A22 2.08406 0.00000 -0.00003 0.00002 -0.00001 2.08405 A23 2.10056 -0.00001 0.00017 -0.00012 0.00005 2.10062 A24 2.09856 0.00000 -0.00015 0.00010 -0.00004 2.09851 A25 2.10228 -0.00000 0.00003 -0.00002 0.00001 2.10229 A26 2.09396 0.00000 -0.00007 0.00005 -0.00002 2.09393 A27 2.08695 -0.00000 0.00004 -0.00003 0.00001 2.08697 A28 2.11048 -0.00000 0.00001 -0.00001 -0.00000 2.11048 A29 2.09270 -0.00000 0.00002 -0.00002 -0.00001 2.09269 A30 2.08001 0.00000 -0.00003 0.00003 0.00001 2.08001 A31 2.15520 0.00002 -0.00003 0.00006 0.00003 2.15523 A32 2.07117 -0.00001 0.00005 -0.00005 -0.00000 2.07117 A33 2.05681 -0.00001 -0.00002 -0.00001 -0.00003 2.05678 A34 2.11048 0.00000 0.00000 0.00001 0.00001 2.11049 A35 2.09264 0.00001 -0.00002 0.00002 0.00000 2.09265 A36 2.08006 -0.00001 0.00002 -0.00003 -0.00001 2.08005 A37 2.10225 0.00000 0.00002 -0.00001 0.00001 2.10226 A38 2.08695 -0.00000 0.00002 -0.00001 0.00001 2.08696 A39 2.09398 0.00000 -0.00004 0.00002 -0.00002 2.09396 A40 2.08407 0.00000 -0.00002 0.00001 -0.00001 2.08406 A41 2.09857 0.00000 -0.00011 0.00008 -0.00003 2.09854 A42 2.10054 -0.00000 0.00013 -0.00009 0.00005 2.10058 A43 2.09541 0.00000 -0.00001 0.00001 -0.00000 2.09541 A44 2.09773 -0.00000 0.00012 -0.00008 0.00004 2.09777 A45 2.09004 0.00000 -0.00011 0.00007 -0.00004 2.09001 A46 2.11735 0.00000 0.00004 -0.00001 0.00002 2.11737 A47 2.07716 -0.00000 0.00007 -0.00005 0.00002 2.07718 A48 2.08868 0.00000 -0.00010 0.00006 -0.00004 2.08864 D1 3.12017 0.00021 0.00019 -0.00006 0.00013 3.12029 D2 0.01780 -0.00020 0.00036 -0.00014 0.00022 0.01802 D3 -0.02959 0.00021 0.00047 0.00001 0.00048 -0.02911 D4 -3.13195 -0.00020 0.00064 -0.00006 0.00057 -3.13138 D5 -0.02321 0.00000 0.00359 0.00007 0.00366 -0.01955 D6 3.11917 0.00000 0.00354 0.00003 0.00357 3.12274 D7 3.12634 0.00000 0.00332 -0.00001 0.00331 3.12965 D8 -0.01446 0.00000 0.00327 -0.00004 0.00323 -0.01124 D9 1.67552 -0.00081 0.00000 0.00000 0.00000 1.67552 D10 -1.50463 -0.00041 0.00009 0.00016 0.00025 -1.50438 D11 -1.50402 -0.00041 -0.00016 0.00007 -0.00009 -1.50411 D12 1.59902 -0.00001 -0.00008 0.00024 0.00016 1.59918 D13 3.12020 0.00021 -0.00014 0.00011 -0.00003 3.12017 D14 -0.02822 0.00021 -0.00055 0.00004 -0.00051 -0.02873 D15 0.01847 -0.00021 -0.00023 -0.00006 -0.00030 0.01817 D16 -3.12996 -0.00021 -0.00064 -0.00013 -0.00077 -3.13072 D17 3.13244 -0.00000 -0.00488 -0.00004 -0.00492 3.12753 D18 -0.00968 -0.00000 -0.00497 -0.00005 -0.00502 -0.01471 D19 -0.00249 -0.00000 -0.00448 0.00003 -0.00446 -0.00694 D20 3.13857 -0.00000 -0.00457 0.00001 -0.00456 3.13401 D21 3.14101 -0.00000 0.00032 -0.00006 0.00026 3.14126 D22 -0.00083 0.00000 0.00011 0.00002 0.00013 -0.00070 D23 -0.00008 -0.00000 0.00041 -0.00004 0.00036 0.00028 D24 3.14127 0.00000 0.00020 0.00004 0.00023 3.14150 D25 -3.14106 0.00000 -0.00035 0.00009 -0.00027 -3.14132 D26 0.00027 -0.00000 -0.00072 0.00005 -0.00066 -0.00039 D27 0.00001 -0.00000 -0.00044 0.00007 -0.00037 -0.00037 D28 3.14134 -0.00000 -0.00081 0.00004 -0.00077 3.14056 D29 0.00008 0.00000 -0.00008 -0.00004 -0.00012 -0.00004 D30 -3.14153 0.00000 -0.00013 0.00008 -0.00005 -3.14157 D31 -3.14127 -0.00000 0.00013 -0.00012 0.00001 -3.14126 D32 0.00031 -0.00000 0.00008 0.00000 0.00008 0.00039 D33 -0.00000 -0.00000 -0.00022 0.00010 -0.00011 -0.00012 D34 -3.14154 -0.00000 0.00005 0.00006 0.00011 -3.14143 D35 -3.14158 -0.00000 -0.00017 -0.00002 -0.00019 3.14142 D36 0.00007 -0.00000 0.00009 -0.00006 0.00003 0.00011 D37 -0.00007 0.00000 0.00018 -0.00008 0.00010 0.00003 D38 -3.14146 0.00000 0.00036 -0.00004 0.00032 -3.14114 D39 3.14146 0.00000 -0.00008 -0.00004 -0.00012 3.14134 D40 0.00007 0.00000 0.00010 0.00000 0.00010 0.00017 D41 0.00007 0.00000 0.00016 -0.00001 0.00015 0.00022 D42 -3.14126 0.00000 0.00052 0.00002 0.00054 -3.14072 D43 3.14146 0.00000 -0.00002 -0.00005 -0.00007 3.14139 D44 0.00013 0.00000 0.00034 -0.00001 0.00033 0.00045 D45 3.14127 0.00000 0.00021 0.00000 0.00021 3.14149 D46 -0.00165 0.00000 0.00052 0.00001 0.00053 -0.00112 D47 -0.00110 0.00000 0.00026 0.00004 0.00030 -0.00080 D48 3.13915 0.00000 0.00058 0.00004 0.00062 3.13977 D49 -3.14131 -0.00000 -0.00016 -0.00005 -0.00021 -3.14152 D50 -0.00043 0.00000 -0.00017 0.00011 -0.00006 -0.00049 D51 0.00103 -0.00000 -0.00021 -0.00008 -0.00030 0.00073 D52 -3.14127 -0.00000 -0.00022 0.00007 -0.00014 -3.14142 D53 0.00050 0.00000 -0.00008 -0.00005 -0.00012 0.00038 D54 3.14136 0.00000 -0.00001 0.00004 0.00004 3.14139 D55 -3.13977 -0.00000 -0.00039 -0.00005 -0.00044 -3.14021 D56 0.00109 -0.00000 -0.00032 0.00004 -0.00028 0.00081 D57 0.00022 -0.00000 -0.00017 0.00009 -0.00007 0.00015 D58 3.14124 -0.00000 -0.00001 0.00004 0.00003 3.14128 D59 -3.14064 -0.00000 -0.00024 0.00001 -0.00023 -3.14087 D60 0.00039 -0.00000 -0.00008 -0.00005 -0.00012 0.00026 D61 -0.00030 -0.00000 0.00022 -0.00014 0.00008 -0.00022 D62 3.14118 0.00000 0.00019 -0.00010 0.00009 3.14127 D63 -3.14132 -0.00000 0.00005 -0.00008 -0.00003 -3.14135 D64 0.00016 0.00000 0.00003 -0.00005 -0.00002 0.00014 D65 -0.00034 0.00000 -0.00002 0.00013 0.00011 -0.00023 D66 -3.14122 -0.00000 -0.00002 -0.00002 -0.00004 -3.14126 D67 3.14136 0.00000 0.00001 0.00010 0.00010 3.14146 D68 0.00048 -0.00000 0.00001 -0.00006 -0.00005 0.00043 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009414 0.001800 NO RMS Displacement 0.002339 0.001200 NO Predicted change in Energy=-4.800214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258648 -0.493280 0.028731 2 6 0 0.156593 0.157697 1.127273 3 6 0 1.412402 -0.156299 1.853028 4 6 0 2.572464 0.492167 1.661300 5 6 0 3.852531 0.265046 2.350707 6 6 0 4.962421 1.047765 1.987311 7 6 0 6.201171 0.879463 2.604516 8 6 0 6.358921 -0.080317 3.604325 9 6 0 5.265730 -0.867813 3.978780 10 6 0 4.030084 -0.698287 3.361661 11 1 0 3.194726 -1.320702 3.669280 12 1 0 5.378226 -1.618198 4.757125 13 1 0 7.322150 -0.215503 4.088713 14 1 0 7.042202 1.498663 2.303566 15 1 0 4.846556 1.797889 1.208157 16 1 0 2.594100 1.279094 0.907070 17 6 0 -1.495341 -0.265819 -0.735689 18 6 0 -2.460193 0.696729 -0.383421 19 6 0 -3.611868 0.867030 -1.145691 20 6 0 -3.833060 0.080959 -2.280844 21 6 0 -2.887893 -0.878262 -2.644508 22 6 0 -1.734608 -1.047355 -1.879584 23 1 0 -1.001576 -1.797035 -2.169121 24 1 0 -3.047024 -1.496431 -3.524202 25 1 0 -4.733718 0.216666 -2.873394 26 1 0 -4.342631 1.616795 -0.853479 27 1 0 -2.309956 1.317683 0.495041 28 1 0 0.382312 -1.282366 -0.365082 29 1 0 -0.463176 0.947500 1.556127 30 1 0 1.349438 -0.943478 2.606805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342755 0.000000 3 C 2.496802 1.484038 0.000000 4 C 3.413441 2.496695 1.342763 0.000000 5 C 4.782094 3.894647 2.525757 1.471543 0.000000 6 C 5.785361 4.962647 3.751058 2.475250 1.405902 7 C 7.088607 6.264193 4.956798 3.769240 2.440908 8 C 7.533102 6.682912 5.247939 4.294222 2.823619 9 C 6.801611 5.940206 4.457938 3.804464 2.435390 10 C 5.435409 4.552925 3.069525 2.536349 1.407680 11 H 5.085667 4.228205 2.798443 2.775912 2.164703 12 H 7.442950 6.602657 5.128225 4.680820 3.415436 13 H 8.604016 7.762384 6.318774 5.380766 3.910222 14 H 7.902222 7.112909 5.885281 4.626457 3.420239 15 H 5.718706 4.969157 4.003514 2.661154 2.154788 16 H 3.471449 2.692110 2.086048 1.090222 2.167033 17 C 1.471559 2.525644 3.894665 4.781959 6.197370 18 C 2.536295 3.069254 4.552620 5.436025 6.892916 19 C 3.804444 4.457669 5.939933 6.801888 8.264650 20 C 4.294218 5.247712 6.682818 7.532618 8.975159 21 C 3.769264 4.956656 6.264311 7.087563 8.467151 22 C 2.475303 3.750998 4.962866 5.784363 7.129789 23 H 2.661254 4.003567 4.969606 5.717196 6.945746 24 H 4.626520 5.885195 7.113159 7.900797 9.231534 25 H 5.380763 6.318541 7.762278 8.603467 10.050734 26 H 4.680773 5.127901 6.602231 7.443618 8.902512 27 H 2.775769 2.798061 4.227612 5.087206 6.521333 28 H 1.090218 2.086110 2.692419 3.471593 4.670377 29 H 2.109648 1.091704 2.196433 3.071401 4.440995 30 H 3.071658 2.196470 1.091694 2.109704 2.791343 6 7 8 9 10 6 C 0.000000 7 C 1.394192 0.000000 8 C 2.416095 1.394877 0.000000 9 C 2.779818 2.411768 1.398368 0.000000 10 C 2.409728 2.788581 2.421622 1.391545 0.000000 11 H 3.400500 3.874682 3.399251 2.142419 1.086210 12 H 3.866798 3.398422 2.157728 1.086993 2.147334 13 H 3.402948 2.158329 1.086607 2.160198 3.405786 14 H 2.151469 1.086883 2.156855 3.400354 3.875437 15 H 1.087746 2.151350 3.399489 3.867561 3.396336 16 H 2.613307 4.006493 4.826703 4.602415 3.463683 17 C 7.130422 8.467876 8.975498 8.264424 6.892432 18 C 7.799922 9.164081 9.709927 9.009244 7.622034 19 C 9.130541 10.505234 11.084979 10.396232 9.009210 20 C 9.824069 11.188840 11.770204 11.084721 9.709486 21 C 9.316155 10.642036 11.188753 10.504743 9.163234 22 C 8.012028 9.316456 9.824135 9.130027 7.798985 23 H 7.806284 9.046038 9.510873 8.828322 7.557407 24 H 10.049921 11.346152 11.886676 11.215693 9.906442 25 H 10.878064 12.248208 12.848957 12.170347 10.794317 26 H 9.745659 11.120843 11.716460 11.038325 9.655536 27 H 7.428808 8.779590 9.315121 8.619968 7.244153 28 H 5.651607 6.881216 7.274680 6.548951 5.247476 29 H 5.443627 6.746649 7.196703 6.479582 5.114485 30 H 4.171627 5.182898 5.180253 4.150348 2.795674 11 12 13 14 15 11 H 0.000000 12 H 2.457557 0.000000 13 H 4.293369 2.488607 0.000000 14 H 4.961559 4.301580 2.490679 0.000000 15 H 4.302474 4.954543 4.298827 2.471906 0.000000 16 H 3.840507 5.564942 5.891614 4.667336 2.330957 17 C 6.520219 8.902014 10.051145 9.232557 6.946732 18 C 7.243792 9.655305 10.794738 9.907498 7.558720 19 C 8.619735 11.038179 12.170604 11.216307 8.829045 20 C 9.314419 11.716140 12.849040 11.886885 9.510873 21 C 8.778264 11.120270 12.248285 11.346365 9.045801 22 C 7.427176 9.744957 10.878299 10.050540 7.806489 23 H 7.205746 9.418426 10.533097 9.775936 7.650499 24 H 9.525571 11.814400 12.927374 12.030210 9.775294 25 H 10.393763 12.800116 13.928447 12.927364 10.532852 26 H 9.268009 11.680716 12.800378 11.815047 9.419358 27 H 6.880290 9.267842 10.394354 9.527139 7.207967 28 H 4.918050 7.163026 8.314796 7.694800 5.647347 29 H 4.794831 7.138010 8.269091 7.562616 5.388646 30 H 2.162462 4.616304 6.196716 6.201901 4.658449 16 17 18 19 20 16 H 0.000000 17 C 4.670004 0.000000 18 C 5.248846 1.407669 0.000000 19 C 6.549631 2.435392 1.391551 0.000000 20 C 7.273700 2.823595 2.421601 1.398358 0.000000 21 C 6.878963 2.440877 2.788555 2.411771 1.394883 22 C 5.649382 1.405896 2.409732 2.779851 2.416113 23 H 5.643971 2.154798 3.396343 3.867593 3.399507 24 H 7.691683 3.420224 3.875413 3.400340 2.156839 25 H 8.313698 3.910200 3.405781 2.160204 1.086608 26 H 7.164622 3.415432 2.147336 1.086992 2.157736 27 H 4.921485 2.164664 1.086209 2.142444 3.399245 28 H 3.615447 2.167094 3.463667 4.602470 4.826817 29 H 3.142955 2.791044 2.795140 4.149765 5.179706 30 H 3.062370 4.441199 5.113219 6.478712 7.197004 21 22 23 24 25 21 C 0.000000 22 C 1.394191 0.000000 23 H 2.151355 1.087744 0.000000 24 H 1.086884 2.151481 2.471935 0.000000 25 H 2.158316 3.402950 4.298823 2.490620 0.000000 26 H 3.398435 3.866830 4.954574 4.301574 2.488648 27 H 3.874655 3.400481 4.302451 4.961534 4.293392 28 H 4.006660 2.613484 2.331220 4.667570 5.891731 29 H 5.182470 4.171342 4.658306 6.201516 6.196152 30 H 6.748000 5.445164 5.391223 7.564646 8.269419 26 27 28 29 30 26 H 0.000000 27 H 2.457589 0.000000 28 H 5.564958 3.840361 0.000000 29 H 4.615661 2.161835 3.062384 0.000000 30 H 7.136400 4.792030 3.143610 2.822285 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3867639 0.1440474 0.1439859 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8758137518 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000058 0.000003 -0.000071 Rot= 1.000000 0.000045 0.000019 0.000027 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) = -618.101450812 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371526 0.000510333 -0.000462088 2 6 -0.000484086 -0.001041120 0.000405245 3 6 -0.000104674 0.001038893 0.000612434 4 6 0.000210490 -0.000503098 -0.000560632 5 6 0.000007596 -0.000013633 0.000010370 6 6 0.000007769 0.000006015 -0.000006225 7 6 -0.000013565 0.000009765 -0.000010618 8 6 -0.000014694 -0.000015800 0.000013935 9 6 0.000016119 0.000007301 0.000000397 10 6 -0.000009662 0.000001200 -0.000002868 11 1 0.000000111 0.000003201 -0.000002562 12 1 -0.000002913 -0.000001206 -0.000001354 13 1 0.000004474 0.000006055 -0.000006502 14 1 0.000005876 -0.000005081 0.000004981 15 1 -0.000003153 -0.000002067 0.000001330 16 1 -0.000001069 -0.000001226 0.000002172 17 6 -0.000002592 0.000003347 0.000003231 18 6 0.000004079 -0.000001270 -0.000000512 19 6 -0.000002061 -0.000003712 -0.000007747 20 6 -0.000002712 0.000010699 0.000012560 21 6 0.000007553 -0.000008755 0.000006266 22 6 -0.000001102 -0.000004270 -0.000011364 23 1 0.000001191 0.000002635 0.000004326 24 1 -0.000004684 0.000003806 -0.000001386 25 1 0.000002745 -0.000004478 -0.000005425 26 1 0.000001037 0.000000313 0.000001514 27 1 -0.000004678 0.000000381 -0.000004109 28 1 0.000002351 0.000001937 0.000002196 29 1 0.000008503 0.000000854 0.000003752 30 1 0.000000224 -0.000001017 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041120 RMS 0.000215374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810699 RMS 0.000095496 Search for a local minimum. Step number 9 out of a maximum of 157 on scan point 9 out of 31 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 2 3 4 5 6 7 8 9 DE= -5.70D-08 DEPred=-4.80D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.20D-02 DXMaxT set to 1.11D+00 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00044 0.00046 0.00761 0.01574 0.01606 Eigenvalues --- 0.01746 0.01752 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01770 0.01775 0.01813 Eigenvalues --- 0.01884 0.02057 0.02180 0.02283 0.02413 Eigenvalues --- 0.02424 0.02649 0.02664 0.02777 0.02844 Eigenvalues --- 0.03180 0.12507 0.14096 0.14340 0.15461 Eigenvalues --- 0.15924 0.15968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16017 0.16037 0.16057 0.16580 Eigenvalues --- 0.18050 0.19279 0.21513 0.21938 0.22000 Eigenvalues --- 0.22015 0.22159 0.22503 0.22963 0.23821 Eigenvalues --- 0.24823 0.26764 0.30400 0.32340 0.33632 Eigenvalues --- 0.34477 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34818 0.34826 0.34845 Eigenvalues --- 0.34892 0.34945 0.35106 0.35228 0.35986 Eigenvalues --- 0.38232 0.38341 0.39353 0.39966 0.41767 Eigenvalues --- 0.41785 0.41804 0.42043 0.42773 0.43586 Eigenvalues --- 0.50146 0.64118 0.651931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.70326603D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.38034 -0.38034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108691 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000005 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 2.53744 0.00002 -0.00000 0.00001 0.00001 2.53745 R2 2.78084 0.00000 0.00001 -0.00002 -0.00002 2.78083 R3 2.06021 -0.00000 0.00000 0.00000 0.00000 2.06022 R4 2.80443 0.00000 0.00000 -0.00000 0.00000 2.80443 R5 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R6 2.53745 0.00001 -0.00000 0.00002 0.00001 2.53747 R7 2.06300 -0.00000 -0.00000 -0.00000 -0.00000 2.06300 R8 2.78081 -0.00000 -0.00000 0.00001 0.00000 2.78082 R9 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R10 2.65677 0.00000 -0.00001 0.00001 0.00001 2.65678 R11 2.66013 -0.00001 0.00001 -0.00002 -0.00001 2.66012 R12 2.63464 -0.00001 0.00001 -0.00002 -0.00001 2.63463 R13 2.05554 -0.00000 0.00000 -0.00000 -0.00000 2.05554 R14 2.63593 0.00001 -0.00001 0.00002 0.00002 2.63595 R15 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64253 -0.00001 0.00001 -0.00003 -0.00002 2.64251 R17 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R18 2.62964 0.00000 -0.00000 0.00001 0.00001 2.62965 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05264 -0.00000 0.00000 -0.00001 -0.00000 2.05264 R21 2.66011 0.00000 0.00001 -0.00001 -0.00000 2.66010 R22 2.65676 0.00000 -0.00000 0.00002 0.00001 2.65677 R23 2.62965 0.00000 -0.00001 0.00001 0.00000 2.62965 R24 2.05264 -0.00000 0.00000 -0.00000 -0.00000 2.05264 R25 2.64251 -0.00001 0.00001 -0.00002 -0.00001 2.64250 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.63595 0.00000 -0.00001 0.00002 0.00001 2.63595 R28 2.05339 0.00000 -0.00000 0.00000 0.00000 2.05339 R29 2.63464 -0.00001 0.00001 -0.00002 -0.00001 2.63463 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 2.22678 0.00003 0.00002 0.00006 0.00008 2.22686 A2 2.05399 -0.00002 0.00000 -0.00005 -0.00004 2.05395 A3 2.00239 -0.00001 -0.00002 -0.00001 -0.00004 2.00235 A4 2.16422 0.00000 -0.00002 -0.00000 -0.00002 2.16421 A5 2.09043 0.00002 -0.00000 0.00004 0.00004 2.09047 A6 2.02791 -0.00001 0.00002 -0.00004 -0.00002 2.02789 A7 2.16405 0.00002 -0.00002 0.00007 0.00005 2.16410 A8 2.02798 -0.00001 0.00003 -0.00004 -0.00001 2.02797 A9 2.09052 0.00001 -0.00000 -0.00002 -0.00003 2.09050 A10 2.22697 -0.00001 -0.00000 -0.00002 -0.00003 2.22695 A11 2.05388 0.00000 0.00001 0.00001 0.00002 2.05389 A12 2.00232 0.00001 -0.00001 0.00002 0.00001 2.00233 A13 2.07111 -0.00000 0.00001 -0.00002 -0.00001 2.07111 A14 2.15532 -0.00001 -0.00001 -0.00000 -0.00001 2.15531 A15 2.05675 0.00001 -0.00000 0.00002 0.00002 2.05677 A16 2.11741 -0.00001 0.00001 -0.00003 -0.00002 2.11739 A17 2.07715 0.00000 0.00001 -0.00001 -0.00001 2.07714 A18 2.08863 0.00001 -0.00001 0.00004 0.00003 2.08865 A19 2.09539 0.00000 -0.00000 0.00001 0.00001 2.09539 A20 2.08999 0.00001 -0.00002 0.00005 0.00004 2.09002 A21 2.09781 -0.00001 0.00002 -0.00006 -0.00004 2.09777 A22 2.08405 0.00000 -0.00000 0.00001 0.00001 2.08406 A23 2.10062 -0.00001 0.00002 -0.00007 -0.00005 2.10057 A24 2.09851 0.00001 -0.00002 0.00006 0.00004 2.09855 A25 2.10229 -0.00000 0.00000 -0.00002 -0.00001 2.10227 A26 2.09393 0.00001 -0.00001 0.00003 0.00002 2.09396 A27 2.08697 -0.00000 0.00000 -0.00002 -0.00001 2.08695 A28 2.11048 -0.00000 -0.00000 -0.00000 -0.00000 2.11048 A29 2.09269 -0.00000 -0.00000 -0.00001 -0.00001 2.09268 A30 2.08001 0.00000 0.00000 0.00001 0.00001 2.08003 A31 2.15523 0.00002 0.00001 0.00003 0.00004 2.15527 A32 2.07117 -0.00001 -0.00000 -0.00004 -0.00004 2.07113 A33 2.05678 -0.00000 -0.00001 0.00001 -0.00000 2.05678 A34 2.11049 -0.00000 0.00000 -0.00000 0.00000 2.11049 A35 2.09265 0.00001 0.00000 0.00002 0.00002 2.09267 A36 2.08005 -0.00001 -0.00001 -0.00002 -0.00002 2.08003 A37 2.10226 -0.00000 0.00000 -0.00001 -0.00000 2.10226 A38 2.08696 -0.00000 0.00000 -0.00002 -0.00001 2.08695 A39 2.09396 0.00000 -0.00001 0.00002 0.00001 2.09398 A40 2.08406 0.00000 -0.00000 0.00001 0.00000 2.08406 A41 2.09854 0.00001 -0.00001 0.00004 0.00003 2.09857 A42 2.10058 -0.00001 0.00002 -0.00005 -0.00003 2.10055 A43 2.09541 0.00000 -0.00000 0.00000 0.00000 2.09541 A44 2.09777 -0.00001 0.00002 -0.00004 -0.00002 2.09775 A45 2.09001 0.00001 -0.00001 0.00004 0.00002 2.09003 A46 2.11737 -0.00000 0.00001 -0.00001 -0.00000 2.11737 A47 2.07718 -0.00000 0.00001 -0.00002 -0.00002 2.07716 A48 2.08864 0.00001 -0.00002 0.00004 0.00002 2.08866 D1 3.12029 0.00021 0.00005 0.00004 0.00009 3.12038 D2 0.01802 -0.00021 0.00008 -0.00003 0.00006 0.01808 D3 -0.02911 0.00021 0.00018 0.00012 0.00030 -0.02880 D4 -3.13138 -0.00021 0.00022 0.00005 0.00027 -3.13111 D5 -0.01955 0.00000 0.00139 0.00093 0.00232 -0.01723 D6 3.12274 0.00000 0.00136 0.00092 0.00228 3.12502 D7 3.12965 0.00000 0.00126 0.00085 0.00212 3.13177 D8 -0.01124 0.00000 0.00123 0.00084 0.00207 -0.00917 D9 1.67552 -0.00081 0.00000 0.00000 -0.00000 1.67552 D10 -1.50438 -0.00041 0.00010 0.00006 0.00015 -1.50422 D11 -1.50411 -0.00041 -0.00003 0.00007 0.00003 -1.50408 D12 1.59918 -0.00001 0.00006 0.00012 0.00019 1.59937 D13 3.12017 0.00021 -0.00001 0.00005 0.00004 3.12021 D14 -0.02873 0.00021 -0.00019 0.00014 -0.00005 -0.02878 D15 0.01817 -0.00021 -0.00011 -0.00001 -0.00012 0.01806 D16 -3.13072 -0.00021 -0.00029 0.00008 -0.00021 -3.13093 D17 3.12753 -0.00000 -0.00187 0.00068 -0.00119 3.12633 D18 -0.01471 -0.00000 -0.00191 0.00068 -0.00123 -0.01594 D19 -0.00694 -0.00000 -0.00169 0.00059 -0.00110 -0.00805 D20 3.13401 -0.00000 -0.00174 0.00060 -0.00114 3.13287 D21 3.14126 -0.00000 0.00010 -0.00005 0.00005 3.14131 D22 -0.00070 -0.00000 0.00005 -0.00003 0.00002 -0.00068 D23 0.00028 -0.00000 0.00014 -0.00005 0.00009 0.00036 D24 3.14150 0.00000 0.00009 -0.00004 0.00005 3.14155 D25 -3.14132 0.00000 -0.00010 0.00004 -0.00006 -3.14138 D26 -0.00039 0.00000 -0.00025 0.00011 -0.00014 -0.00053 D27 -0.00037 -0.00000 -0.00014 0.00005 -0.00010 -0.00046 D28 3.14056 0.00000 -0.00029 0.00011 -0.00018 3.14038 D29 -0.00004 0.00000 -0.00005 0.00002 -0.00002 -0.00006 D30 -3.14157 -0.00000 -0.00002 -0.00003 -0.00005 3.14156 D31 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D32 0.00039 -0.00000 0.00003 -0.00005 -0.00002 0.00037 D33 -0.00012 -0.00000 -0.00004 0.00001 -0.00003 -0.00015 D34 -3.14143 -0.00000 0.00004 -0.00006 -0.00002 -3.14145 D35 3.14142 0.00000 -0.00007 0.00007 -0.00001 3.14141 D36 0.00011 -0.00000 0.00001 -0.00000 0.00001 0.00011 D37 0.00003 -0.00000 0.00004 -0.00002 0.00002 0.00005 D38 -3.14114 -0.00000 0.00012 -0.00007 0.00005 -3.14109 D39 3.14134 0.00000 -0.00005 0.00006 0.00001 3.14135 D40 0.00017 0.00000 0.00004 -0.00000 0.00003 0.00021 D41 0.00022 0.00000 0.00006 -0.00001 0.00004 0.00026 D42 -3.14072 0.00000 0.00021 -0.00008 0.00013 -3.14059 D43 3.14139 0.00000 -0.00003 0.00004 0.00002 3.14141 D44 0.00045 0.00000 0.00012 -0.00002 0.00010 0.00056 D45 3.14149 0.00000 0.00008 0.00005 0.00014 -3.14156 D46 -0.00112 0.00000 0.00020 0.00010 0.00030 -0.00082 D47 -0.00080 0.00000 0.00011 0.00007 0.00018 -0.00062 D48 3.13977 0.00000 0.00024 0.00011 0.00035 3.14012 D49 -3.14152 -0.00000 -0.00008 -0.00007 -0.00015 3.14151 D50 -0.00049 -0.00000 -0.00002 -0.00004 -0.00007 -0.00055 D51 0.00073 -0.00000 -0.00011 -0.00009 -0.00020 0.00054 D52 -3.14142 -0.00000 -0.00005 -0.00006 -0.00011 -3.14153 D53 0.00038 0.00000 -0.00005 -0.00001 -0.00005 0.00032 D54 3.14139 0.00000 0.00001 0.00001 0.00002 3.14142 D55 -3.14021 0.00000 -0.00017 -0.00005 -0.00022 -3.14043 D56 0.00081 0.00000 -0.00011 -0.00003 -0.00014 0.00067 D57 0.00015 -0.00000 -0.00003 -0.00003 -0.00006 0.00008 D58 3.14128 0.00000 0.00001 0.00004 0.00005 3.14133 D59 -3.14087 0.00000 -0.00009 -0.00005 -0.00014 -3.14101 D60 0.00026 0.00000 -0.00005 0.00002 -0.00002 0.00024 D61 -0.00022 -0.00000 0.00003 0.00002 0.00005 -0.00017 D62 3.14127 0.00000 0.00003 0.00008 0.00011 3.14138 D63 -3.14135 -0.00000 -0.00001 -0.00006 -0.00007 -3.14142 D64 0.00014 0.00000 -0.00001 -0.00000 -0.00001 0.00013 D65 -0.00023 0.00000 0.00004 0.00004 0.00009 -0.00014 D66 -3.14126 0.00000 -0.00002 0.00002 -0.00000 -3.14126 D67 3.14146 -0.00000 0.00004 -0.00001 0.00003 3.14149 D68 0.00043 -0.00000 -0.00002 -0.00004 -0.00006 0.00037 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003616 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-1.293885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258344 -0.493058 0.028227 2 6 0 0.156441 0.156867 1.127571 3 6 0 1.412498 -0.157126 1.852899 4 6 0 2.572119 0.492384 1.661986 5 6 0 3.852341 0.265219 2.351097 6 6 0 4.962077 1.048157 1.987692 7 6 0 6.200961 0.879771 2.604590 8 6 0 6.358999 -0.080285 3.604100 9 6 0 5.265954 -0.867945 3.978598 10 6 0 4.030158 -0.698329 3.361793 11 1 0 3.194869 -1.320785 3.669508 12 1 0 5.378647 -1.618513 4.756737 13 1 0 7.322366 -0.215506 4.088203 14 1 0 7.041915 1.499083 2.303650 15 1 0 4.845972 1.798477 1.208766 16 1 0 2.593242 1.280241 0.908716 17 6 0 -1.495128 -0.265580 -0.736025 18 6 0 -2.459432 0.697709 -0.384287 19 6 0 -3.611294 0.867840 -1.146313 20 6 0 -3.833193 0.080900 -2.280719 21 6 0 -2.888507 -0.878972 -2.643933 22 6 0 -1.735029 -1.047882 -1.879270 23 1 0 -1.002368 -1.798065 -2.168435 24 1 0 -3.048167 -1.497738 -3.523111 25 1 0 -4.733959 0.216486 -2.873132 26 1 0 -4.341606 1.618209 -0.854521 27 1 0 -2.308565 1.319497 0.493475 28 1 0 0.383082 -1.281375 -0.366370 29 1 0 -0.463855 0.945710 1.557424 30 1 0 1.350145 -0.945392 2.605588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342761 0.000000 3 C 2.496796 1.484039 0.000000 4 C 3.413472 2.496732 1.342770 0.000000 5 C 4.782096 3.894667 2.525750 1.471545 0.000000 6 C 5.785123 4.962695 3.751051 2.475251 1.405905 7 C 7.088366 6.264216 4.956771 3.769226 2.440891 8 C 7.533026 6.682900 5.247902 4.294207 2.823601 9 C 6.801753 5.940178 4.457912 3.804462 2.435389 10 C 5.435627 4.552888 3.069496 2.536339 1.407675 11 H 5.086132 4.228113 2.798395 2.775886 2.164691 12 H 7.443193 6.602594 5.128183 4.680808 3.415429 13 H 8.603929 7.762376 6.318744 5.380750 3.910205 14 H 7.901896 7.112978 5.885281 4.626472 3.420241 15 H 5.718290 4.969223 4.003502 2.661145 2.154786 16 H 3.471511 2.692186 2.086063 1.090221 2.167041 17 C 1.471551 2.525694 3.894686 4.781994 6.197378 18 C 2.536312 3.069367 4.552755 5.435614 6.892594 19 C 3.804453 4.457787 5.940061 6.801626 8.264435 20 C 4.294206 5.247799 6.682868 7.532746 8.975251 21 C 3.769235 4.956705 6.264280 7.088018 8.467499 22 C 2.475273 3.751023 4.962808 5.784846 7.130144 23 H 2.661191 4.003531 4.969445 5.717976 6.946331 24 H 4.626499 5.885242 7.113104 7.901483 9.232083 25 H 5.380750 6.318639 7.762338 8.603616 10.050846 26 H 4.680782 5.128025 6.602397 7.443110 8.902098 27 H 2.775827 2.798221 4.227855 5.086316 6.520662 28 H 1.090219 2.086089 2.692357 3.471647 4.670368 29 H 2.109676 1.091702 2.196418 3.071413 4.441006 30 H 3.071585 2.196460 1.091692 2.109693 2.791295 6 7 8 9 10 6 C 0.000000 7 C 1.394185 0.000000 8 C 2.416101 1.394885 0.000000 9 C 2.779837 2.411773 1.398358 0.000000 10 C 2.409739 2.788574 2.421610 1.391550 0.000000 11 H 3.400503 3.874673 3.399241 2.142427 1.086208 12 H 3.866817 3.398435 2.157733 1.086992 2.147331 13 H 3.402933 2.158307 1.086608 2.160213 3.405793 14 H 2.151485 1.086883 2.156837 3.400340 3.875431 15 H 1.087744 2.151359 3.399503 3.867579 3.396339 16 H 2.613318 4.006495 4.826702 4.602420 3.463676 17 C 7.130220 8.467664 8.975429 8.264547 6.892616 18 C 7.799224 9.163457 9.709646 9.009307 7.622126 19 C 9.130017 10.504751 11.084770 10.396307 9.009312 20 C 9.824036 11.188775 11.770210 11.084847 9.709656 21 C 9.316515 10.642303 11.188932 10.504917 9.163477 22 C 8.012366 9.316694 9.824301 9.130211 7.799250 23 H 7.806983 9.046576 9.511186 8.828533 7.557721 24 H 10.050599 11.346702 11.887013 11.215921 9.906747 25 H 10.878070 12.248179 12.848982 12.170475 10.794486 26 H 9.744827 11.120093 11.716106 11.038352 9.655572 27 H 7.427553 8.778508 9.314614 8.619996 7.244189 28 H 5.651152 6.880761 7.274533 6.549206 5.247885 29 H 5.443929 6.746902 7.196727 6.479362 5.114173 30 H 4.171581 5.182822 5.180160 4.150267 2.795596 11 12 13 14 15 11 H 0.000000 12 H 2.457559 0.000000 13 H 4.293388 2.488657 0.000000 14 H 4.961551 4.301570 2.490602 0.000000 15 H 4.302464 4.954560 4.298816 2.471958 0.000000 16 H 3.840477 5.564937 5.891605 4.667379 2.330963 17 C 6.520601 8.902226 10.051063 9.232267 6.946372 18 C 7.244217 9.655593 10.794475 9.906704 7.557673 19 C 8.620097 11.038433 12.170404 11.215685 8.828241 20 C 9.314697 11.716304 12.849028 11.886785 9.510756 21 C 8.778508 11.120372 12.248419 11.346674 9.046225 22 C 7.427470 9.745080 10.878418 10.050801 7.806875 23 H 7.205981 9.418471 10.533338 9.776565 7.651384 24 H 9.525784 11.814468 12.927651 12.030870 9.776150 25 H 10.394020 12.800270 13.928452 12.927310 10.532790 26 H 9.268386 11.681006 12.800050 11.814093 9.418133 27 H 6.880847 9.268254 10.393899 9.525778 7.206140 28 H 4.918944 7.163487 8.314623 7.694154 5.646585 29 H 4.794180 7.137623 8.269129 7.563045 5.389159 30 H 2.162372 4.616206 6.196636 6.201844 4.658405 16 17 18 19 20 16 H 0.000000 17 C 4.670064 0.000000 18 C 5.247924 1.407667 0.000000 19 C 6.549007 2.435393 1.391552 0.000000 20 C 7.273924 2.823593 2.421596 1.398353 0.000000 21 C 6.879905 2.440875 2.788553 2.411770 1.394886 22 C 5.650394 1.405902 2.409734 2.779854 2.416113 23 H 5.645639 2.154791 3.396337 3.867594 3.399513 24 H 7.693097 3.420233 3.875411 3.400329 2.156826 25 H 8.313954 3.910198 3.405789 2.160218 1.086608 26 H 7.163473 3.415427 2.147329 1.086992 2.157740 27 H 4.919520 2.164675 1.086208 2.142429 3.399230 28 H 3.615595 2.167062 3.463665 4.602443 4.826749 29 H 3.143020 2.791175 2.795366 4.150017 5.179930 30 H 3.062369 4.441182 5.113903 6.479232 7.196962 21 22 23 24 25 21 C 0.000000 22 C 1.394185 0.000000 23 H 2.151361 1.087743 0.000000 24 H 1.086884 2.151491 2.471970 0.000000 25 H 2.158299 3.402936 4.298813 2.490569 0.000000 26 H 3.398441 3.866832 4.954574 4.301567 2.488685 27 H 3.874652 3.400492 4.302454 4.961530 4.293392 28 H 4.006560 2.613385 2.331068 4.667472 5.891652 29 H 5.182645 4.171470 4.658361 6.201689 6.196401 30 H 6.747448 5.444516 5.390052 7.563807 8.269381 26 27 28 29 30 26 H 0.000000 27 H 2.457555 0.000000 28 H 5.564940 3.840421 0.000000 29 H 4.615917 2.162096 3.062384 0.000000 30 H 7.137257 4.793423 3.143347 2.822323 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3867375 0.1440512 0.1439813 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8749601697 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000015 0.000005 -0.000021 Rot= 1.000000 0.000023 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) = -618.101450829 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379929 0.000508515 -0.000453843 2 6 -0.000482235 -0.001031869 0.000394962 3 6 -0.000098212 0.001032097 0.000610503 4 6 0.000201108 -0.000505687 -0.000558290 5 6 0.000003782 -0.000008458 0.000007726 6 6 0.000004340 0.000003434 -0.000003119 7 6 -0.000007333 0.000004707 -0.000007188 8 6 -0.000007829 -0.000008572 0.000007326 9 6 0.000008798 0.000003619 -0.000000120 10 6 -0.000005655 0.000001401 -0.000002513 11 1 0.000000105 0.000001735 -0.000001343 12 1 -0.000001397 -0.000000170 -0.000000436 13 1 0.000002301 0.000003621 -0.000003195 14 1 0.000003169 -0.000002619 0.000003288 15 1 -0.000001777 -0.000001135 0.000000753 16 1 -0.000001058 -0.000001293 0.000000856 17 6 -0.000004815 0.000002824 0.000001740 18 6 0.000003233 -0.000000825 0.000000963 19 6 -0.000002330 -0.000002931 -0.000004551 20 6 -0.000000798 0.000007508 0.000006556 21 6 0.000005147 -0.000004715 0.000003345 22 6 -0.000001004 -0.000002525 -0.000006726 23 1 0.000000666 0.000001269 0.000002579 24 1 -0.000003144 0.000001621 -0.000000411 25 1 0.000001323 -0.000002628 -0.000002689 26 1 0.000000455 0.000000038 0.000000339 27 1 -0.000001533 -0.000000414 -0.000001972 28 1 0.000002149 0.000001484 0.000002454 29 1 0.000003328 0.000000540 0.000002340 30 1 -0.000000713 -0.000000569 0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032097 RMS 0.000213924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807452 RMS 0.000095003 Search for a local minimum. Step number 10 out of a maximum of 157 on scan point 9 out of 31 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 2 3 4 5 6 7 8 9 10 DE= -1.62D-08 DEPred=-1.29D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.07D-03 DXMaxT set to 1.11D+00 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00044 0.00046 0.00809 0.01575 0.01611 Eigenvalues --- 0.01745 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01775 0.01813 Eigenvalues --- 0.01893 0.02053 0.02187 0.02285 0.02413 Eigenvalues --- 0.02428 0.02651 0.02663 0.02770 0.02855 Eigenvalues --- 0.03184 0.12506 0.13503 0.14312 0.15616 Eigenvalues --- 0.15837 0.15966 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16023 0.16031 0.16065 0.16118 Eigenvalues --- 0.18121 0.19325 0.21386 0.21654 0.21999 Eigenvalues --- 0.22006 0.22135 0.22365 0.22596 0.23707 Eigenvalues --- 0.24167 0.25388 0.30412 0.32044 0.33638 Eigenvalues --- 0.34140 0.34799 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34815 0.34820 0.34830 Eigenvalues --- 0.34849 0.34949 0.35129 0.35278 0.35360 Eigenvalues --- 0.38234 0.38342 0.39159 0.39845 0.41738 Eigenvalues --- 0.41779 0.41809 0.42043 0.42534 0.43452 Eigenvalues --- 0.49735 0.62834 0.650931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.82242906D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.09844 -0.05903 -0.03941 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017053 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 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 2.53745 0.00001 0.00000 0.00001 0.00001 2.53746 R2 2.78083 0.00000 -0.00000 -0.00000 -0.00000 2.78083 R3 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 R4 2.80443 0.00000 0.00000 -0.00000 -0.00000 2.80443 R5 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R6 2.53747 0.00000 0.00000 0.00001 0.00001 2.53747 R7 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06300 R8 2.78082 -0.00000 -0.00000 0.00000 0.00000 2.78082 R9 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R10 2.65678 0.00000 -0.00000 0.00001 0.00001 2.65678 R11 2.66012 -0.00001 -0.00000 -0.00001 -0.00001 2.66011 R12 2.63463 -0.00000 -0.00000 -0.00001 -0.00001 2.63461 R13 2.05554 -0.00000 -0.00000 -0.00000 -0.00000 2.05554 R14 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R15 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R16 2.64251 -0.00001 -0.00000 -0.00002 -0.00002 2.64250 R17 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R18 2.62965 0.00000 0.00000 0.00001 0.00001 2.62966 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05264 -0.00000 -0.00000 -0.00000 -0.00000 2.05263 R21 2.66010 -0.00000 0.00000 -0.00001 -0.00001 2.66010 R22 2.65677 0.00000 0.00000 0.00001 0.00001 2.65678 R23 2.62965 0.00000 -0.00000 0.00001 0.00001 2.62966 R24 2.05264 -0.00000 -0.00000 -0.00000 -0.00000 2.05263 R25 2.64250 -0.00000 -0.00000 -0.00001 -0.00001 2.64249 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63595 0.00000 -0.00000 0.00001 0.00001 2.63596 R28 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R29 2.63463 -0.00000 0.00000 -0.00001 -0.00001 2.63462 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 2.22686 0.00001 0.00001 0.00003 0.00004 2.22690 A2 2.05395 -0.00001 -0.00000 -0.00004 -0.00004 2.05391 A3 2.00235 -0.00000 -0.00001 0.00000 -0.00000 2.00235 A4 2.16421 0.00000 -0.00000 0.00000 0.00000 2.16421 A5 2.09047 0.00002 0.00000 0.00002 0.00003 2.09049 A6 2.02789 -0.00001 -0.00000 -0.00003 -0.00003 2.02787 A7 2.16410 0.00001 0.00000 0.00004 0.00005 2.16415 A8 2.02797 -0.00001 0.00000 -0.00003 -0.00003 2.02794 A9 2.09050 0.00001 -0.00000 -0.00001 -0.00002 2.09048 A10 2.22695 -0.00001 -0.00000 -0.00002 -0.00002 2.22693 A11 2.05389 0.00000 0.00000 0.00000 0.00000 2.05390 A12 2.00233 0.00000 0.00000 0.00001 0.00001 2.00234 A13 2.07111 -0.00000 0.00000 -0.00002 -0.00001 2.07109 A14 2.15531 -0.00000 -0.00000 -0.00000 -0.00000 2.15530 A15 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 A16 2.11739 -0.00000 -0.00000 -0.00002 -0.00002 2.11737 A17 2.07714 0.00000 0.00000 -0.00001 -0.00001 2.07714 A18 2.08865 0.00000 0.00000 0.00002 0.00003 2.08868 A19 2.09539 0.00000 0.00000 0.00000 0.00000 2.09540 A20 2.09002 0.00001 0.00000 0.00004 0.00004 2.09006 A21 2.09777 -0.00001 -0.00000 -0.00004 -0.00004 2.09773 A22 2.08406 0.00000 0.00000 0.00001 0.00001 2.08407 A23 2.10057 -0.00001 -0.00000 -0.00004 -0.00004 2.10052 A24 2.09855 0.00000 0.00000 0.00003 0.00004 2.09859 A25 2.10227 -0.00000 -0.00000 -0.00001 -0.00001 2.10226 A26 2.09396 0.00000 0.00000 0.00002 0.00002 2.09398 A27 2.08695 -0.00000 -0.00000 -0.00001 -0.00001 2.08694 A28 2.11048 -0.00000 -0.00000 -0.00000 -0.00000 2.11048 A29 2.09268 -0.00000 -0.00000 -0.00000 -0.00001 2.09268 A30 2.08003 0.00000 0.00000 0.00001 0.00001 2.08003 A31 2.15527 0.00001 0.00000 0.00001 0.00002 2.15529 A32 2.07113 -0.00001 -0.00000 -0.00002 -0.00002 2.07111 A33 2.05678 0.00000 -0.00000 0.00001 0.00000 2.05679 A34 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A35 2.09267 0.00000 0.00000 0.00001 0.00001 2.09268 A36 2.08003 -0.00000 -0.00000 -0.00001 -0.00001 2.08002 A37 2.10226 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A38 2.08695 -0.00000 -0.00000 -0.00001 -0.00001 2.08694 A39 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A40 2.08406 0.00000 -0.00000 0.00000 0.00000 2.08407 A41 2.09857 0.00000 0.00000 0.00003 0.00003 2.09860 A42 2.10055 -0.00000 -0.00000 -0.00003 -0.00003 2.10052 A43 2.09541 0.00000 -0.00000 0.00000 0.00000 2.09541 A44 2.09775 -0.00000 -0.00000 -0.00003 -0.00003 2.09772 A45 2.09003 0.00000 0.00000 0.00003 0.00003 2.09006 A46 2.11737 -0.00000 0.00000 -0.00001 -0.00001 2.11736 A47 2.07716 -0.00000 -0.00000 -0.00002 -0.00002 2.07714 A48 2.08866 0.00000 0.00000 0.00002 0.00002 2.08868 D1 3.12038 0.00020 0.00001 -0.00002 -0.00000 3.12038 D2 0.01808 -0.00021 0.00001 -0.00003 -0.00001 0.01807 D3 -0.02880 0.00020 0.00005 -0.00001 0.00003 -0.02877 D4 -3.13111 -0.00021 0.00005 -0.00002 0.00003 -3.13108 D5 -0.01723 0.00000 0.00037 -0.00000 0.00037 -0.01686 D6 3.12502 0.00000 0.00036 -0.00000 0.00036 3.12538 D7 3.13177 0.00000 0.00034 -0.00000 0.00033 3.13210 D8 -0.00917 0.00000 0.00033 -0.00001 0.00032 -0.00885 D9 1.67552 -0.00081 0.00000 0.00000 -0.00000 1.67552 D10 -1.50422 -0.00041 0.00002 0.00002 0.00004 -1.50418 D11 -1.50408 -0.00041 -0.00000 0.00001 0.00001 -1.50407 D12 1.59937 -0.00001 0.00002 0.00003 0.00005 1.59942 D13 3.12021 0.00021 0.00000 0.00001 0.00002 3.12023 D14 -0.02878 0.00021 -0.00003 0.00001 -0.00001 -0.02879 D15 0.01806 -0.00020 -0.00002 -0.00000 -0.00003 0.01803 D16 -3.13093 -0.00021 -0.00005 -0.00001 -0.00006 -3.13099 D17 3.12633 -0.00000 -0.00031 -0.00000 -0.00032 3.12602 D18 -0.01594 -0.00000 -0.00032 -0.00001 -0.00033 -0.01627 D19 -0.00805 0.00000 -0.00028 -0.00000 -0.00028 -0.00833 D20 3.13287 -0.00000 -0.00029 -0.00001 -0.00030 3.13256 D21 3.14131 -0.00000 0.00002 -0.00001 0.00000 3.14132 D22 -0.00068 -0.00000 0.00001 0.00000 0.00001 -0.00067 D23 0.00036 -0.00000 0.00002 -0.00001 0.00002 0.00038 D24 3.14155 0.00000 0.00001 0.00001 0.00002 3.14158 D25 -3.14138 0.00000 -0.00002 0.00001 -0.00001 -3.14139 D26 -0.00053 0.00000 -0.00004 0.00001 -0.00003 -0.00056 D27 -0.00046 -0.00000 -0.00002 0.00000 -0.00002 -0.00049 D28 3.14038 0.00000 -0.00005 0.00001 -0.00004 3.14034 D29 -0.00006 0.00000 -0.00001 0.00000 -0.00000 -0.00006 D30 3.14156 -0.00000 -0.00001 0.00000 -0.00000 3.14156 D31 -3.14125 -0.00000 0.00000 -0.00001 -0.00001 -3.14126 D32 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00037 D33 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00016 D34 -3.14145 -0.00000 0.00000 -0.00001 -0.00000 -3.14145 D35 3.14141 0.00000 -0.00001 0.00000 -0.00001 3.14140 D36 0.00011 -0.00000 0.00000 -0.00001 -0.00000 0.00011 D37 0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00005 D38 -3.14109 -0.00000 0.00002 -0.00001 0.00001 -3.14108 D39 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D40 0.00021 0.00000 0.00001 0.00000 0.00001 0.00021 D41 0.00026 0.00000 0.00001 0.00000 0.00001 0.00028 D42 -3.14059 0.00000 0.00003 0.00000 0.00003 -3.14055 D43 3.14141 0.00000 -0.00000 0.00001 0.00000 3.14141 D44 0.00056 0.00000 0.00002 0.00000 0.00002 0.00058 D45 -3.14156 -0.00000 0.00002 -0.00001 0.00001 -3.14155 D46 -0.00082 -0.00000 0.00005 -0.00001 0.00004 -0.00078 D47 -0.00062 -0.00000 0.00003 -0.00001 0.00002 -0.00060 D48 3.14012 0.00000 0.00006 -0.00000 0.00006 3.14018 D49 3.14151 -0.00000 -0.00002 -0.00000 -0.00002 3.14148 D50 -0.00055 0.00000 -0.00001 0.00001 -0.00000 -0.00056 D51 0.00054 -0.00000 -0.00003 -0.00000 -0.00003 0.00050 D52 -3.14153 0.00000 -0.00002 0.00000 -0.00001 -3.14154 D53 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00032 D54 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D55 -3.14043 -0.00000 -0.00004 -0.00000 -0.00004 -3.14047 D56 0.00067 0.00000 -0.00003 0.00000 -0.00002 0.00064 D57 0.00008 0.00000 -0.00001 0.00002 0.00001 0.00009 D58 3.14133 0.00000 0.00001 0.00000 0.00001 3.14134 D59 -3.14101 0.00000 -0.00002 0.00001 -0.00001 -3.14102 D60 0.00024 0.00000 -0.00001 -0.00000 -0.00001 0.00023 D61 -0.00017 -0.00000 0.00001 -0.00003 -0.00002 -0.00019 D62 3.14138 -0.00000 0.00001 -0.00001 0.00001 3.14138 D63 -3.14142 -0.00000 -0.00001 -0.00002 -0.00002 -3.14144 D64 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D65 -0.00014 0.00000 0.00001 0.00002 0.00003 -0.00011 D66 -3.14126 0.00000 -0.00000 0.00001 0.00001 -3.14125 D67 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 D68 0.00037 -0.00000 -0.00001 -0.00001 -0.00001 0.00036 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.549344D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4716 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.484 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4715 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0902 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4059 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4077 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3984 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4077 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4059 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3916 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3984 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3949 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3942 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.5898 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.6826 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7263 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9999 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.775 -DE/DX = 0.0 ! ! A6 A(3,2,29) 116.1897 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.9937 -DE/DX = 0.0 ! ! A8 A(2,3,30) 116.194 -DE/DX = 0.0 ! ! A9 A(4,3,30) 119.7766 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.5946 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.6794 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7248 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.6657 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4899 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8444 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3174 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0116 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6709 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0572 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7494 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1933 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4081 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3537 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2383 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4514 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9749 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5736 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9215 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.9019 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1767 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4879 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.6673 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8448 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9222 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.9011 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1767 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4505 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5733 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9762 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4081 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2392 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3527 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.058 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1921 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7499 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3163 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0124 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6712 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 178.7848 -DE/DX = 0.0002 ! ! D2 D(17,1,2,29) 1.0358 -DE/DX = -0.0002 ! ! D3 D(28,1,2,3) -1.6504 -DE/DX = 0.0002 ! ! D4 D(28,1,2,29) -179.3994 -DE/DX = -0.0002 ! ! D5 D(2,1,17,18) -0.9872 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 179.0504 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 179.437 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -0.5253 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 96.0 -DE/DX = -0.0008 ! ! D10 D(1,2,3,30) -86.1857 -DE/DX = -0.0004 ! ! D11 D(29,2,3,4) -86.1773 -DE/DX = -0.0004 ! ! D12 D(29,2,3,30) 91.637 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.775 -DE/DX = 0.0002 ! ! D14 D(2,3,4,16) -1.6489 -DE/DX = 0.0002 ! ! D15 D(30,3,4,5) 1.0346 -DE/DX = -0.0002 ! ! D16 D(30,3,4,16) -179.3893 -DE/DX = -0.0002 ! ! D17 D(3,4,5,6) 179.1257 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -0.9133 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -0.461 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 179.5 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.9841 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.0391 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.0208 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.9977 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.9878 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -0.0306 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.0265 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 179.9307 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.0035 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.9982 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9802 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.0215 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.0087 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.9917 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.9896 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0066 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.003 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.9713 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.9861 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.0118 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.015 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.9425 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9894 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.0319 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.9984 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -0.047 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.0357 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 179.9157 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.9952 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.0317 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.0307 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.9962 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0186 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9899 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.9332 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.0381 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.0048 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.985 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.9664 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.0138 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.0099 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.9877 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.9901 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0076 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.0083 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9812 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.9941 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05468857 RMS(Int)= 0.01233818 Iteration 2 RMS(Cart)= 0.00325190 RMS(Int)= 0.01231016 Iteration 3 RMS(Cart)= 0.00002580 RMS(Int)= 0.01231015 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.01231015 Iteration 1 RMS(Cart)= 0.02934456 RMS(Int)= 0.00624479 Iteration 2 RMS(Cart)= 0.01495927 RMS(Int)= 0.00697955 Iteration 3 RMS(Cart)= 0.00759699 RMS(Int)= 0.00781579 Iteration 4 RMS(Cart)= 0.00385099 RMS(Int)= 0.00832249 Iteration 5 RMS(Cart)= 0.00195019 RMS(Int)= 0.00859611 Iteration 6 RMS(Cart)= 0.00098710 RMS(Int)= 0.00873849 Iteration 7 RMS(Cart)= 0.00049950 RMS(Int)= 0.00881147 Iteration 8 RMS(Cart)= 0.00025273 RMS(Int)= 0.00884864 Iteration 9 RMS(Cart)= 0.00012786 RMS(Int)= 0.00886750 Iteration 10 RMS(Cart)= 0.00006469 RMS(Int)= 0.00887705 Iteration 11 RMS(Cart)= 0.00003272 RMS(Int)= 0.00888189 Iteration 12 RMS(Cart)= 0.00001656 RMS(Int)= 0.00888434 Iteration 13 RMS(Cart)= 0.00000838 RMS(Int)= 0.00888558 Iteration 14 RMS(Cart)= 0.00000424 RMS(Int)= 0.00888620 Iteration 15 RMS(Cart)= 0.00000214 RMS(Int)= 0.00888652 Iteration 16 RMS(Cart)= 0.00000108 RMS(Int)= 0.00888668 Iteration 17 RMS(Cart)= 0.00000055 RMS(Int)= 0.00888676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245399 -0.511840 -0.056700 2 6 0 0.245849 0.180808 0.983916 3 6 0 1.492290 -0.181241 1.703550 4 6 0 2.639119 0.511390 1.608516 5 6 0 3.891471 0.279951 2.345922 6 6 0 4.992724 1.114378 2.083904 7 6 0 6.205430 0.944722 2.750660 8 6 0 6.345081 -0.068388 3.699504 9 6 0 5.260113 -0.907698 3.973136 10 6 0 4.050433 -0.736730 3.306699 11 1 0 3.220896 -1.399868 3.536094 12 1 0 5.358590 -1.699849 4.711137 13 1 0 7.288041 -0.204813 4.222089 14 1 0 7.040405 1.604489 2.528171 15 1 0 4.890846 1.906234 1.344943 16 1 0 2.671800 1.343242 0.904313 17 6 0 -1.510139 -0.280186 -0.772589 18 6 0 -2.421745 0.736316 -0.429532 19 6 0 -3.603599 0.907661 -1.144065 20 6 0 -3.908922 0.068875 -2.220949 21 6 0 -3.017347 -0.944114 -2.574709 22 6 0 -1.833705 -1.114150 -1.857709 23 1 0 -1.142790 -1.905907 -2.139189 24 1 0 -3.242020 -1.603487 -3.409411 25 1 0 -4.832865 0.205576 -2.776397 26 1 0 -4.292004 1.699681 -0.860077 27 1 0 -2.205830 1.399004 0.403974 28 1 0 0.347989 -1.343795 -0.437081 29 1 0 -0.353132 0.980489 1.423917 30 1 0 1.410758 -0.980750 2.442462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343118 0.000000 3 C 2.495464 1.484106 0.000000 4 C 3.484306 2.495427 1.343125 0.000000 5 C 4.849043 3.893000 2.526145 1.471637 0.000000 6 C 5.887674 4.961285 3.751844 2.475691 1.406300 7 C 7.184430 6.262712 4.957612 3.769727 2.441340 8 C 7.598694 6.681105 5.248443 4.294477 2.823779 9 C 6.834248 5.938277 4.458167 3.804583 2.435471 10 C 5.460513 4.551050 3.069650 2.536422 1.407836 11 H 5.070697 4.226471 2.798454 2.776135 2.165173 12 H 7.453076 6.600696 5.128355 4.680957 3.415596 13 H 8.669200 7.760602 6.319361 5.381096 3.910459 14 H 8.015195 7.111792 5.886460 4.627305 3.421024 15 H 5.847453 4.968243 4.004540 2.661830 2.155344 16 H 3.588164 2.691250 2.086641 1.090389 2.167123 17 C 1.471641 2.526126 3.893024 4.848978 6.262288 18 C 2.536410 3.069605 4.551002 5.460455 6.911447 19 C 3.804583 4.458123 5.938241 6.834125 8.291568 20 C 4.294485 5.248409 6.681118 7.598517 9.041404 21 C 3.769738 4.957590 6.262771 7.184251 8.569872 22 C 2.475707 3.751838 4.961364 5.887550 7.238209 23 H 2.661859 4.004557 4.968376 5.847345 7.087875 24 H 4.627321 5.886447 7.111881 8.014992 9.357237 25 H 5.381104 6.319327 7.760614 8.668998 10.117199 26 H 4.680946 5.128293 6.600615 7.452950 8.902995 27 H 2.776118 2.798403 4.226365 5.070731 6.496192 28 H 1.090390 2.086643 2.691330 3.588238 4.789355 29 H 2.104966 1.091728 2.198499 3.034419 4.399716 30 H 3.034558 2.198542 1.091720 2.104950 2.784353 6 7 8 9 10 6 C 0.000000 7 C 1.394275 0.000000 8 C 2.416189 1.395063 0.000000 9 C 2.780196 2.412371 1.398739 0.000000 10 C 2.410341 2.789350 2.422063 1.391652 0.000000 11 H 3.401421 3.875752 3.400011 2.142812 1.086511 12 H 3.867310 3.399172 2.158294 1.087128 2.147399 13 H 3.403026 2.158375 1.086683 2.160675 3.406315 14 H 2.151878 1.087188 2.157316 3.401242 3.876512 15 H 1.087877 2.151435 3.399689 3.868070 3.397063 16 H 2.613523 4.006789 4.826882 4.602583 3.463867 17 C 7.238203 8.569929 9.041513 8.291682 6.911511 18 C 7.838025 9.197021 9.723874 9.005399 7.616979 19 C 9.184731 10.554018 11.108063 10.394550 9.005417 20 C 9.943044 11.304163 11.841249 11.108176 9.723950 21 C 9.492170 10.816046 11.304322 10.554238 9.197145 22 C 8.191629 9.492297 9.943278 9.184968 7.838153 23 H 8.037485 9.275399 9.671350 8.908092 7.615394 24 H 10.265199 11.562619 12.033524 11.281507 9.951747 25 H 10.999574 12.366836 12.921255 12.192776 10.807635 26 H 9.757857 11.126703 11.707410 11.018227 9.638173 27 H 7.397455 8.744289 9.280724 8.590698 7.219972 28 H 5.828511 7.050434 7.396155 6.615827 5.300237 29 H 5.388106 6.691507 7.151539 6.447658 5.087740 30 H 4.165165 5.176032 5.173017 4.143167 2.788249 11 12 13 14 15 11 H 0.000000 12 H 2.457733 0.000000 13 H 4.294231 2.489394 0.000000 14 H 4.962935 4.302615 2.490834 0.000000 15 H 4.303509 4.955187 4.298957 2.472181 0.000000 16 H 3.840890 5.565174 5.891842 4.667963 2.331370 17 C 6.496239 8.903153 10.117335 9.357287 7.087805 18 C 7.220032 9.638205 10.807555 9.951583 7.615212 19 C 8.590827 11.018319 12.192663 11.281210 8.907744 20 C 9.280897 11.707646 12.921285 12.033287 9.670956 21 C 8.744444 11.127040 12.367055 11.562574 9.275110 22 C 7.397550 9.758171 10.999868 10.265319 8.037369 23 H 7.176815 9.446554 10.697593 10.053447 7.942063 24 H 9.489509 11.828909 13.079690 12.299360 10.053136 25 H 10.357995 12.789041 14.002271 13.079370 10.697114 26 H 9.239978 11.650288 12.788783 11.828474 9.446138 27 H 6.862449 9.239859 10.357790 9.489325 7.176734 28 H 4.903352 7.192847 8.436200 7.891358 5.863092 29 H 4.785506 7.114338 8.223274 7.501543 5.325650 30 H 2.155989 4.609704 6.189637 6.195460 4.652981 16 17 18 19 20 16 H 0.000000 17 C 4.789167 0.000000 18 C 5.300160 1.407831 0.000000 19 C 6.615603 2.435478 1.391653 0.000000 20 C 7.395753 2.823783 2.422054 1.398736 0.000000 21 C 7.049963 2.441334 2.789332 2.412365 1.395062 22 C 5.828131 1.406299 2.410332 2.780204 2.416198 23 H 5.862675 2.155344 3.397056 3.868077 3.399696 24 H 7.890798 3.421019 3.876494 3.401235 2.157312 25 H 8.435751 3.910463 3.406312 2.160677 1.086683 26 H 7.192683 3.415597 2.147397 1.087128 2.158299 27 H 4.903541 2.165170 1.086511 2.142802 3.399997 28 H 3.797315 2.167134 3.463862 4.602600 4.826915 29 H 3.090597 2.784350 2.788199 4.143111 5.172980 30 H 3.058932 4.399884 5.087705 6.447717 7.151790 21 22 23 24 25 21 C 0.000000 22 C 1.394277 0.000000 23 H 2.151438 1.087876 0.000000 24 H 1.087188 2.151879 2.472183 0.000000 25 H 2.158372 3.403031 4.298959 2.490824 0.000000 26 H 3.399172 3.867318 4.955194 4.302614 2.489410 27 H 3.875734 3.401415 4.303506 4.962917 4.294222 28 H 4.006829 2.613563 2.331429 4.668013 5.891875 29 H 5.176017 4.165175 4.653017 6.195455 6.189599 30 H 6.691895 5.388488 5.326166 7.502037 8.223544 26 27 28 29 30 26 H 0.000000 27 H 2.457714 0.000000 28 H 5.565179 3.840873 0.000000 29 H 4.609618 2.155905 3.058952 0.000000 30 H 7.114280 4.785224 3.090801 2.827579 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4759990 0.1427705 0.1414119 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.4655070525 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.004388 -0.002757 -0.007601 Rot= 1.000000 0.000261 0.000001 -0.000442 Ang= 0.06 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) = -618.100766662 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367252 0.000571504 -0.001109202 2 6 -0.003758333 -0.007084973 0.002731770 3 6 -0.000479397 0.007094008 0.004617346 4 6 0.000770974 -0.000575045 -0.000873405 5 6 0.000115907 -0.000038483 -0.000496377 6 6 -0.000050908 -0.000115178 0.000042318 7 6 -0.000035071 0.000031336 0.000062248 8 6 -0.000170389 -0.000092738 0.000002568 9 6 0.000112948 0.000143850 -0.000026374 10 6 0.000002908 0.000013689 0.000035651 11 1 0.000209815 0.000068820 -0.000097244 12 1 0.000024820 0.000081100 -0.000061844 13 1 -0.000053854 -0.000023044 -0.000023766 14 1 -0.000159450 -0.000135190 0.000054655 15 1 -0.000018819 -0.000106338 0.000036086 16 1 0.000232196 -0.000226619 -0.000238335 17 6 0.000372376 0.000042678 -0.000343388 18 6 -0.000035536 -0.000008757 0.000019578 19 6 -0.000030134 -0.000140754 -0.000107239 20 6 0.000085034 0.000083396 0.000144416 21 6 -0.000036087 -0.000031284 0.000060778 22 6 -0.000015817 0.000114430 0.000061339 23 1 -0.000021666 0.000105327 0.000032709 24 1 0.000030977 0.000134382 0.000166526 25 1 0.000047440 0.000023514 0.000035065 26 1 0.000040473 -0.000081395 -0.000052341 27 1 -0.000017216 -0.000072989 -0.000233634 28 1 0.000090578 0.000227212 -0.000317776 29 1 0.002269758 0.002351863 -0.001439544 30 1 0.000109220 -0.002354319 -0.002682582 ------------------------------------------------------------------- Cartesian Forces: Max 0.007094008 RMS 0.001389822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242855 RMS 0.000511720 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 10 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.00046 0.00813 0.01575 0.01611 Eigenvalues --- 0.01745 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01776 0.01832 Eigenvalues --- 0.01893 0.02053 0.02189 0.02285 0.02413 Eigenvalues --- 0.02428 0.02651 0.02664 0.02769 0.02855 Eigenvalues --- 0.03183 0.12467 0.13510 0.14292 0.15606 Eigenvalues --- 0.15798 0.15961 0.15980 0.16000 0.16000 Eigenvalues --- 0.16001 0.16022 0.16029 0.16064 0.16115 Eigenvalues --- 0.18126 0.19319 0.21391 0.21655 0.21999 Eigenvalues --- 0.22006 0.22141 0.22370 0.22597 0.23707 Eigenvalues --- 0.24168 0.25388 0.30413 0.32045 0.33636 Eigenvalues --- 0.34136 0.34799 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34815 0.34820 0.34830 Eigenvalues --- 0.34849 0.34949 0.35129 0.35277 0.35358 Eigenvalues --- 0.38235 0.38343 0.39159 0.39842 0.41738 Eigenvalues --- 0.41779 0.41809 0.42043 0.42533 0.43452 Eigenvalues --- 0.49735 0.62836 0.650931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.03457988D-03 EMin= 4.39621702D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06761049 RMS(Int)= 0.00690251 Iteration 2 RMS(Cart)= 0.02151683 RMS(Int)= 0.00071856 Iteration 3 RMS(Cart)= 0.00027603 RMS(Int)= 0.00070895 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00070895 Iteration 1 RMS(Cart)= 0.00012422 RMS(Int)= 0.00002574 Iteration 2 RMS(Cart)= 0.00006312 RMS(Int)= 0.00002878 Iteration 3 RMS(Cart)= 0.00003207 RMS(Int)= 0.00003224 Iteration 4 RMS(Cart)= 0.00001629 RMS(Int)= 0.00003434 Iteration 5 RMS(Cart)= 0.00000828 RMS(Int)= 0.00003548 Iteration 6 RMS(Cart)= 0.00000421 RMS(Int)= 0.00003608 Iteration 7 RMS(Cart)= 0.00000214 RMS(Int)= 0.00003639 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00003654 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53813 0.00045 0.00000 0.00002 0.00002 2.53815 R2 2.78100 -0.00023 0.00000 0.00061 0.00061 2.78160 R3 2.06054 -0.00001 0.00000 -0.00010 -0.00010 2.06044 R4 2.80455 -0.00024 0.00000 0.00362 0.00362 2.80817 R5 2.06307 -0.00010 0.00000 -0.00125 -0.00125 2.06181 R6 2.53814 0.00045 0.00000 -0.00026 -0.00026 2.53788 R7 2.06305 -0.00010 0.00000 -0.00100 -0.00100 2.06205 R8 2.78099 -0.00023 0.00000 -0.00049 -0.00049 2.78050 R9 2.06054 -0.00001 0.00000 -0.00038 -0.00038 2.06015 R10 2.65752 -0.00030 0.00000 0.00019 0.00019 2.65772 R11 2.66042 -0.00009 0.00000 -0.00156 -0.00156 2.65886 R12 2.63480 -0.00012 0.00000 -0.00177 -0.00177 2.63303 R13 2.05579 -0.00010 0.00000 -0.00061 -0.00061 2.05518 R14 2.63629 -0.00015 0.00000 0.00104 0.00103 2.63732 R15 2.05449 -0.00022 0.00000 -0.00056 -0.00056 2.05393 R16 2.64323 -0.00037 0.00000 -0.00258 -0.00258 2.64066 R17 2.05353 -0.00006 0.00000 -0.00011 -0.00011 2.05342 R18 2.62984 -0.00012 0.00000 0.00055 0.00055 2.63039 R19 2.05437 -0.00010 0.00000 -0.00031 -0.00031 2.05406 R20 2.05321 -0.00022 0.00000 -0.00107 -0.00107 2.05214 R21 2.66042 -0.00009 0.00000 -0.00082 -0.00081 2.65960 R22 2.65752 -0.00030 0.00000 0.00050 0.00050 2.65802 R23 2.62984 -0.00012 0.00000 0.00040 0.00041 2.63025 R24 2.05321 -0.00023 0.00000 -0.00115 -0.00115 2.05205 R25 2.64323 -0.00037 0.00000 -0.00237 -0.00237 2.64086 R26 2.05437 -0.00010 0.00000 -0.00025 -0.00025 2.05413 R27 2.63629 -0.00016 0.00000 0.00059 0.00059 2.63688 R28 2.05353 -0.00006 0.00000 -0.00013 -0.00013 2.05340 R29 2.63480 -0.00012 0.00000 -0.00138 -0.00138 2.63342 R30 2.05449 -0.00022 0.00000 -0.00061 -0.00061 2.05388 R31 2.05579 -0.00010 0.00000 -0.00062 -0.00062 2.05517 A1 2.22692 0.00011 0.00000 0.00451 0.00451 2.23142 A2 2.05411 0.00006 0.00000 -0.00328 -0.00328 2.05082 A3 2.00214 -0.00018 0.00000 -0.00121 -0.00122 2.00093 A4 2.16164 0.00064 0.00000 0.00062 -0.00282 2.15882 A5 2.08212 0.00074 0.00000 0.01450 0.01106 2.09318 A6 2.03092 -0.00104 0.00000 0.00362 0.00018 2.03110 A7 2.16157 0.00066 0.00000 0.00369 0.00014 2.16171 A8 2.03099 -0.00105 0.00000 0.00365 0.00010 2.03110 A9 2.08210 0.00073 0.00000 0.01171 0.00816 2.09026 A10 2.22694 0.00010 0.00000 0.00002 0.00002 2.22696 A11 2.05409 0.00007 0.00000 0.00033 0.00033 2.05442 A12 2.00213 -0.00018 0.00000 -0.00035 -0.00035 2.00177 A13 2.07114 0.00002 0.00000 -0.00208 -0.00208 2.06906 A14 2.15510 0.00006 0.00000 0.00095 0.00095 2.15605 A15 2.05695 -0.00008 0.00000 0.00112 0.00112 2.05807 A16 2.11743 -0.00000 0.00000 -0.00150 -0.00150 2.11592 A17 2.07730 -0.00004 0.00000 -0.00107 -0.00107 2.07622 A18 2.08846 0.00004 0.00000 0.00257 0.00257 2.09104 A19 2.09519 0.00006 0.00000 0.00054 0.00054 2.09573 A20 2.09012 -0.00002 0.00000 0.00359 0.00359 2.09371 A21 2.09788 -0.00004 0.00000 -0.00413 -0.00413 2.09375 A22 2.08423 -0.00003 0.00000 0.00061 0.00061 2.08484 A23 2.10031 0.00004 0.00000 -0.00416 -0.00416 2.09615 A24 2.09865 -0.00001 0.00000 0.00355 0.00355 2.10220 A25 2.10232 -0.00001 0.00000 -0.00082 -0.00082 2.10150 A26 2.09413 -0.00003 0.00000 0.00185 0.00185 2.09598 A27 2.08673 0.00004 0.00000 -0.00103 -0.00103 2.08570 A28 2.11026 0.00006 0.00000 0.00005 0.00005 2.11031 A29 2.09282 -0.00001 0.00000 0.00008 0.00007 2.09290 A30 2.08010 -0.00005 0.00000 -0.00013 -0.00013 2.07997 A31 2.15509 0.00006 0.00000 0.00254 0.00254 2.15762 A32 2.07116 0.00002 0.00000 -0.00248 -0.00248 2.06868 A33 2.05694 -0.00008 0.00000 -0.00006 -0.00006 2.05689 A34 2.11028 0.00006 0.00000 0.00027 0.00027 2.11055 A35 2.09283 -0.00001 0.00000 0.00130 0.00129 2.09412 A36 2.08008 -0.00005 0.00000 -0.00157 -0.00158 2.07850 A37 2.10231 -0.00000 0.00000 -0.00030 -0.00030 2.10202 A38 2.08673 0.00004 0.00000 -0.00065 -0.00065 2.08608 A39 2.09414 -0.00003 0.00000 0.00094 0.00094 2.09509 A40 2.08422 -0.00003 0.00000 0.00027 0.00027 2.08450 A41 2.09865 -0.00001 0.00000 0.00282 0.00282 2.10147 A42 2.10031 0.00004 0.00000 -0.00309 -0.00309 2.09722 A43 2.09520 0.00006 0.00000 0.00033 0.00033 2.09553 A44 2.09787 -0.00004 0.00000 -0.00300 -0.00300 2.09487 A45 2.09012 -0.00002 0.00000 0.00267 0.00267 2.09278 A46 2.11742 -0.00000 0.00000 -0.00053 -0.00053 2.11689 A47 2.07730 -0.00004 0.00000 -0.00195 -0.00195 2.07535 A48 2.08847 0.00004 0.00000 0.00248 0.00248 2.09094 D1 3.06747 0.00160 0.00000 0.07013 0.07046 3.13793 D2 0.07094 -0.00118 0.00000 -0.08907 -0.08940 -0.01846 D3 -0.08168 0.00126 0.00000 0.07153 0.07186 -0.00982 D4 -3.07821 -0.00153 0.00000 -0.08767 -0.08800 3.11697 D5 -0.01686 -0.00013 0.00000 -0.03836 -0.03836 -0.05522 D6 3.12538 -0.00010 0.00000 -0.03961 -0.03961 3.08577 D7 3.13210 0.00021 0.00000 -0.03972 -0.03972 3.09238 D8 -0.00885 0.00023 0.00000 -0.04097 -0.04097 -0.04982 D9 1.88495 -0.00244 0.00000 0.00000 0.00000 1.88496 D10 -1.39792 0.00041 0.00000 0.15793 0.15777 -1.24015 D11 -1.39780 0.00040 0.00000 0.15577 0.15548 -1.24232 D12 1.60251 0.00324 0.00000 0.31369 0.31325 1.91576 D13 3.06732 0.00161 0.00000 0.07581 0.07608 -3.13979 D14 -0.08170 0.00126 0.00000 0.07479 0.07507 -0.00664 D15 0.07090 -0.00117 0.00000 -0.08584 -0.08611 -0.01521 D16 -3.07812 -0.00153 0.00000 -0.08685 -0.08712 3.11794 D17 3.12602 -0.00010 0.00000 -0.02868 -0.02868 3.09734 D18 -0.01627 -0.00013 0.00000 -0.02769 -0.02770 -0.04397 D19 -0.00833 0.00024 0.00000 -0.02770 -0.02770 -0.03603 D20 3.13256 0.00021 0.00000 -0.02671 -0.02671 3.10585 D21 3.14132 -0.00006 0.00000 0.00191 0.00191 -3.13996 D22 -0.00067 -0.00004 0.00000 0.00125 0.00125 0.00058 D23 0.00038 -0.00004 0.00000 0.00098 0.00098 0.00136 D24 3.14158 -0.00002 0.00000 0.00032 0.00032 -3.14129 D25 -3.14139 0.00005 0.00000 -0.00078 -0.00078 3.14101 D26 -0.00056 0.00007 0.00000 -0.00537 -0.00537 -0.00593 D27 -0.00049 0.00002 0.00000 0.00020 0.00020 -0.00029 D28 3.14034 0.00005 0.00000 -0.00440 -0.00439 3.13595 D29 -0.00006 0.00003 0.00000 -0.00240 -0.00239 -0.00246 D30 3.14156 0.00001 0.00000 -0.00080 -0.00080 3.14076 D31 -3.14126 0.00001 0.00000 -0.00173 -0.00173 3.14020 D32 0.00037 -0.00001 0.00000 -0.00014 -0.00014 0.00023 D33 -0.00016 -0.00001 0.00000 0.00260 0.00260 0.00244 D34 -3.14145 -0.00002 0.00000 0.00053 0.00054 -3.14091 D35 3.14140 0.00001 0.00000 0.00100 0.00100 -3.14078 D36 0.00011 -0.00000 0.00000 -0.00106 -0.00106 -0.00095 D37 0.00005 -0.00001 0.00000 -0.00145 -0.00144 -0.00139 D38 -3.14108 -0.00001 0.00000 -0.00028 -0.00028 -3.14136 D39 3.14135 0.00001 0.00000 0.00061 0.00062 -3.14122 D40 0.00021 -0.00000 0.00000 0.00178 0.00179 0.00200 D41 0.00028 -0.00000 0.00000 0.00005 0.00005 0.00032 D42 -3.14055 -0.00003 0.00000 0.00461 0.00460 -3.13595 D43 3.14141 0.00000 0.00000 -0.00112 -0.00111 3.14030 D44 0.00058 -0.00002 0.00000 0.00344 0.00344 0.00403 D45 -3.14155 0.00005 0.00000 -0.00300 -0.00300 3.13863 D46 -0.00078 0.00007 0.00000 -0.00851 -0.00852 -0.00929 D47 -0.00060 0.00002 0.00000 -0.00175 -0.00175 -0.00235 D48 3.14018 0.00005 0.00000 -0.00727 -0.00727 3.13290 D49 3.14148 -0.00006 0.00000 0.00286 0.00286 -3.13884 D50 -0.00056 -0.00004 0.00000 0.00218 0.00218 0.00162 D51 0.00050 -0.00004 0.00000 0.00167 0.00167 0.00217 D52 -3.14154 -0.00002 0.00000 0.00099 0.00099 -3.14054 D53 0.00032 -0.00000 0.00000 -0.00006 -0.00006 0.00026 D54 3.14143 0.00000 0.00000 -0.00067 -0.00067 3.14075 D55 -3.14047 -0.00002 0.00000 0.00541 0.00541 -3.13506 D56 0.00064 -0.00002 0.00000 0.00480 0.00480 0.00544 D57 0.00009 -0.00001 0.00000 0.00200 0.00200 0.00209 D58 3.14134 0.00001 0.00000 0.00107 0.00107 -3.14078 D59 -3.14102 -0.00001 0.00000 0.00261 0.00261 -3.13840 D60 0.00023 -0.00000 0.00000 0.00169 0.00168 0.00192 D61 -0.00019 -0.00001 0.00000 -0.00207 -0.00207 -0.00227 D62 3.14138 0.00001 0.00000 -0.00094 -0.00094 3.14044 D63 -3.14144 -0.00002 0.00000 -0.00115 -0.00115 3.14059 D64 0.00013 -0.00000 0.00000 -0.00001 -0.00001 0.00012 D65 -0.00011 0.00003 0.00000 0.00023 0.00023 0.00011 D66 -3.14125 0.00001 0.00000 0.00091 0.00091 -3.14034 D67 3.14150 0.00002 0.00000 -0.00090 -0.00091 3.14059 D68 0.00036 -0.00000 0.00000 -0.00022 -0.00022 0.00013 Item Value Threshold Converged? Maximum Force 0.003272 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.320841 0.001800 NO RMS Displacement 0.086997 0.001200 NO Predicted change in Energy=-1.233700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294748 -0.534732 0.053363 2 6 0 0.184760 0.181182 1.083670 3 6 0 1.438522 -0.153892 1.807592 4 6 0 2.575319 0.553322 1.701983 5 6 0 3.858177 0.296393 2.375196 6 6 0 4.949826 1.133782 2.083561 7 6 0 6.190545 0.940006 2.687263 8 6 0 6.368394 -0.098276 3.602723 9 6 0 5.294463 -0.939961 3.904215 10 6 0 4.055899 -0.745939 3.299383 11 1 0 3.233654 -1.408657 3.552350 12 1 0 5.421352 -1.751727 4.615850 13 1 0 7.335657 -0.249361 4.074241 14 1 0 7.020413 1.599165 2.446083 15 1 0 4.815753 1.945057 1.371777 16 1 0 2.573780 1.419605 1.040125 17 6 0 -1.521336 -0.290583 -0.722872 18 6 0 -2.432870 0.742477 -0.435349 19 6 0 -3.574991 0.924749 -1.209707 20 6 0 -3.838682 0.080811 -2.291924 21 6 0 -2.947479 -0.950632 -2.590175 22 6 0 -1.804286 -1.131747 -1.814110 23 1 0 -1.111976 -1.936300 -2.051100 24 1 0 -3.143627 -1.613347 -3.428991 25 1 0 -4.730090 0.224040 -2.896580 26 1 0 -4.264081 1.729533 -0.966727 27 1 0 -2.252637 1.407176 0.404216 28 1 0 0.280873 -1.403451 -0.267299 29 1 0 -0.347284 1.071504 1.422311 30 1 0 1.409041 -1.040197 2.443434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343129 0.000000 3 C 2.495313 1.486021 0.000000 4 C 3.484120 2.497113 1.342986 0.000000 5 C 4.829955 3.895550 2.525799 1.471378 0.000000 6 C 5.866106 4.961158 3.750135 2.474029 1.406403 7 C 7.153412 6.262330 4.955013 3.766983 2.439583 8 C 7.562137 6.682893 5.246830 4.292414 2.822017 9 C 6.799452 5.943189 4.458924 3.804400 2.435033 10 C 5.432254 4.555728 3.070280 2.536116 1.407008 11 H 5.045421 4.232933 2.800199 2.776081 2.164005 12 H 7.414254 6.605628 5.128578 4.680147 3.414504 13 H 8.629715 7.763003 6.318466 5.378915 3.908640 14 H 7.986876 7.112875 5.885438 4.626697 3.420815 15 H 5.831362 4.963906 4.000151 2.658102 2.154505 16 H 3.608543 2.691284 2.086555 1.090186 2.166494 17 C 1.471961 2.529214 3.896498 4.834737 6.235522 18 C 2.538044 3.078061 4.563107 5.448479 6.904739 19 C 3.805973 4.466340 5.950032 6.814852 8.276373 20 C 4.294035 5.252884 6.686554 7.570599 9.003895 21 C 3.768056 4.958735 6.261961 7.154424 8.516274 22 C 2.474386 3.751961 4.958702 5.863728 7.187027 23 H 2.657257 3.999004 4.956967 5.820652 7.019931 24 H 4.626695 5.887496 7.109705 7.982963 9.293060 25 H 5.380535 6.324553 7.766843 8.638530 10.077459 26 H 4.682210 5.137480 6.615423 7.435245 8.899068 27 H 2.779827 2.811694 4.246300 5.071728 6.516184 28 H 1.090337 2.084566 2.684534 3.601599 4.761235 29 H 2.111107 1.091064 2.199805 2.981332 4.381174 30 H 2.978394 2.199906 1.091192 2.109326 2.790949 6 7 8 9 10 6 C 0.000000 7 C 1.393337 0.000000 8 C 2.416228 1.395610 0.000000 9 C 2.781001 2.412097 1.397376 0.000000 10 C 2.410535 2.788156 2.420561 1.391943 0.000000 11 H 3.400968 3.873990 3.397975 2.142526 1.085944 12 H 3.867943 3.399490 2.158058 1.086963 2.146894 13 H 3.401188 2.156290 1.086624 2.161553 3.406436 14 H 2.152982 1.086894 2.155052 3.398854 3.875045 15 H 1.087556 2.151902 3.400445 3.868557 3.396248 16 H 2.610756 4.003007 4.823896 4.601378 3.462731 17 C 7.195889 8.521530 8.999756 8.263579 6.891404 18 C 7.810392 9.173495 9.719833 9.020759 7.633331 19 C 9.141215 10.514385 11.094006 10.406563 9.019622 20 C 9.873778 11.230134 11.788272 11.083702 9.709307 21 C 9.410420 10.720510 11.218912 10.493179 9.152928 22 C 8.120498 9.405946 9.859150 9.117470 7.787068 23 H 7.954009 9.167989 9.555103 8.803461 7.533363 24 H 10.170493 11.447923 11.925561 11.199586 9.892249 25 H 10.923837 12.286259 12.865504 12.169526 10.794648 26 H 9.723952 11.102891 11.716240 11.055226 9.672111 27 H 7.400704 8.758874 9.317673 8.643944 7.267430 28 H 5.810612 7.010381 7.330653 6.538535 5.234918 29 H 5.338586 6.660376 7.157019 6.483452 5.120012 30 H 4.170473 5.181065 5.179416 4.152159 2.797337 11 12 13 14 15 11 H 0.000000 12 H 2.456573 0.000000 13 H 4.294504 2.492992 0.000000 14 H 4.960883 4.300391 2.483410 0.000000 15 H 4.301783 4.955499 4.297523 2.476752 0.000000 16 H 3.840023 5.563436 5.887850 4.667065 2.326485 17 C 6.491344 8.879066 10.072752 9.304563 7.038774 18 C 7.255248 9.665633 10.804826 9.919734 7.566666 19 C 8.630158 11.046937 12.179527 11.228634 8.837968 20 C 9.294729 11.697169 12.864794 11.944624 9.581094 21 C 8.726213 11.072753 12.273920 11.455314 9.184217 22 C 7.365895 9.692193 10.908246 10.172631 7.965018 23 H 7.110665 9.336309 10.570150 9.942832 7.868862 24 H 9.457840 11.751488 12.960492 12.171460 9.952957 25 H 10.376686 12.782489 13.942694 12.981114 10.597353 26 H 9.299802 11.708627 12.801613 11.789998 9.378615 27 H 6.923804 9.306269 10.399451 9.497133 7.154553 28 H 4.827905 7.098659 8.363664 7.861268 5.870623 29 H 4.848854 7.172620 8.234379 7.457177 5.236659 30 H 2.166719 4.617824 6.197558 6.201107 4.654661 16 17 18 19 20 16 H 0.000000 17 C 4.775236 0.000000 18 C 5.263276 1.407400 0.000000 19 C 6.566126 2.435475 1.391867 0.000000 20 C 7.349462 2.823110 2.420946 1.397482 0.000000 21 C 7.020071 2.440567 2.788317 2.411745 1.395375 22 C 5.815798 1.406562 2.410148 2.780265 2.416065 23 H 5.865370 2.154101 3.395770 3.867814 3.400244 24 H 7.865147 3.421200 3.875174 3.399003 2.155503 25 H 8.382932 3.909724 3.406413 2.161200 1.086615 26 H 7.133012 3.415111 2.147085 1.086997 2.157637 27 H 4.868146 2.165067 1.085900 2.141519 3.397639 28 H 3.864767 2.166559 3.463762 4.601775 4.824196 29 H 2.966456 2.799194 2.812264 4.167391 5.192963 30 H 3.062110 4.378873 5.121094 6.484368 7.156736 21 22 23 24 25 21 C 0.000000 22 C 1.393545 0.000000 23 H 2.152025 1.087549 0.000000 24 H 1.086866 2.152583 2.475983 0.000000 25 H 2.156720 3.401504 4.297983 2.485220 0.000000 26 H 3.398869 3.867243 4.954792 4.300350 2.491587 27 H 3.874073 3.401194 4.302153 4.960937 4.293348 28 H 4.002880 2.610428 2.325059 4.665571 5.888259 29 H 5.191347 4.177509 4.657920 6.209918 6.211280 30 H 6.657665 5.334841 5.230618 7.452561 8.234256 26 27 28 29 30 26 H 0.000000 27 H 2.455464 0.000000 28 H 5.564296 3.843075 0.000000 29 H 4.634846 2.186221 3.061823 0.000000 30 H 7.175299 4.853446 2.958512 2.930299 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3910309 0.1439841 0.1424929 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.0933395649 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.007141 0.000364 0.011973 Rot= 1.000000 0.000131 -0.000081 0.000037 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102062016 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001701475 -0.001472454 0.000826050 2 6 0.002549734 0.001677307 0.000644925 3 6 -0.001954405 -0.001637515 -0.001996057 4 6 0.000004354 0.001191930 0.001735467 5 6 -0.000525805 0.000597601 -0.000840138 6 6 -0.000192359 -0.000257963 0.000079786 7 6 0.000494254 -0.000248759 0.000596761 8 6 0.000686826 0.000571688 -0.000623166 9 6 -0.000632828 -0.000285995 0.000048706 10 6 0.000239762 -0.000107024 0.000367985 11 1 -0.000147163 -0.000102168 0.000012015 12 1 0.000140235 0.000042274 0.000047253 13 1 -0.000169289 -0.000288714 0.000246019 14 1 -0.000231736 0.000207364 -0.000223274 15 1 0.000141946 0.000098010 -0.000058439 16 1 0.000007859 0.000366259 0.000171088 17 6 0.001019667 -0.000223637 0.000062081 18 6 -0.000226176 0.000025129 0.000132040 19 6 0.000215875 0.000328982 0.000326061 20 6 0.000011892 -0.000603829 -0.000579152 21 6 -0.000311405 0.000294039 -0.000207771 22 6 0.000078529 0.000156420 0.000354365 23 1 -0.000059823 -0.000137466 -0.000188829 24 1 0.000230780 -0.000169339 0.000064013 25 1 -0.000116171 0.000210342 0.000219943 26 1 -0.000041470 -0.000030274 -0.000045480 27 1 0.000289851 0.000064179 0.000249985 28 1 -0.000279125 -0.000333789 -0.000052257 29 1 0.000261115 0.000438907 -0.000667406 30 1 0.000216553 -0.000371505 -0.000702574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549734 RMS 0.000662004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366459 RMS 0.000430872 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 10 out of 31 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-03 DEPred=-1.23D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.8724D+00 1.3735D+00 Trust test= 1.05D+00 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00047 0.00705 0.01575 0.01611 Eigenvalues --- 0.01745 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01775 0.01810 Eigenvalues --- 0.01893 0.02056 0.02188 0.02286 0.02405 Eigenvalues --- 0.02421 0.02645 0.02669 0.02785 0.02868 Eigenvalues --- 0.03184 0.12467 0.13723 0.14302 0.15623 Eigenvalues --- 0.15839 0.15967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16029 0.16031 0.16064 0.16141 Eigenvalues --- 0.18062 0.19358 0.21406 0.21653 0.21999 Eigenvalues --- 0.22006 0.22134 0.22364 0.22598 0.23714 Eigenvalues --- 0.24289 0.25393 0.30418 0.32049 0.33736 Eigenvalues --- 0.34147 0.34800 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34815 0.34822 0.34830 Eigenvalues --- 0.34848 0.34948 0.35127 0.35286 0.35504 Eigenvalues --- 0.38236 0.38345 0.39155 0.39935 0.41744 Eigenvalues --- 0.41781 0.41810 0.42049 0.42626 0.43460 Eigenvalues --- 0.49765 0.62809 0.650971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.70458592D-04 EMin= 4.39868077D-04 Quartic linear search produced a step of 0.38018. Iteration 1 RMS(Cart)= 0.09140176 RMS(Int)= 0.00213574 Iteration 2 RMS(Cart)= 0.00420351 RMS(Int)= 0.00043498 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00043498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043498 Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00001058 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00001126 Iteration 5 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001163 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001183 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53815 0.00044 0.00001 0.00199 0.00199 2.54014 R2 2.78160 -0.00113 0.00023 -0.00330 -0.00307 2.77853 R3 2.06044 0.00013 -0.00004 0.00019 0.00015 2.06059 R4 2.80817 -0.00213 0.00138 -0.00910 -0.00773 2.80045 R5 2.06181 0.00002 -0.00048 0.00006 -0.00041 2.06140 R6 2.53788 0.00066 -0.00010 0.00227 0.00217 2.54004 R7 2.06205 -0.00011 -0.00038 -0.00018 -0.00056 2.06150 R8 2.78050 -0.00037 -0.00019 -0.00169 -0.00188 2.77862 R9 2.06015 0.00019 -0.00015 0.00051 0.00037 2.06052 R10 2.65772 0.00010 0.00007 0.00007 0.00014 2.65785 R11 2.65886 0.00038 -0.00059 0.00173 0.00113 2.65999 R12 2.63303 0.00037 -0.00067 0.00153 0.00086 2.63388 R13 2.05518 0.00009 -0.00023 0.00043 0.00020 2.05538 R14 2.63732 -0.00017 0.00039 -0.00105 -0.00065 2.63667 R15 2.05393 -0.00000 -0.00021 0.00013 -0.00008 2.05385 R16 2.64066 0.00051 -0.00098 0.00214 0.00116 2.64182 R17 2.05342 -0.00000 -0.00004 0.00003 -0.00001 2.05341 R18 2.63039 -0.00007 0.00021 -0.00059 -0.00038 2.63002 R19 2.05406 0.00002 -0.00012 0.00012 -0.00000 2.05406 R20 2.05214 0.00018 -0.00041 0.00072 0.00031 2.05245 R21 2.65960 -0.00003 -0.00031 0.00088 0.00057 2.66017 R22 2.65802 -0.00006 0.00019 -0.00050 -0.00032 2.65770 R23 2.63025 -0.00005 0.00015 -0.00057 -0.00042 2.62983 R24 2.05205 0.00028 -0.00044 0.00076 0.00032 2.05237 R25 2.64086 0.00051 -0.00090 0.00189 0.00099 2.64185 R26 2.05413 -0.00001 -0.00009 0.00004 -0.00005 2.05407 R27 2.63688 -0.00000 0.00023 -0.00059 -0.00036 2.63652 R28 2.05340 0.00000 -0.00005 0.00004 -0.00001 2.05339 R29 2.63342 0.00019 -0.00053 0.00094 0.00041 2.63383 R30 2.05388 0.00001 -0.00023 0.00019 -0.00004 2.05383 R31 2.05517 0.00010 -0.00023 0.00045 0.00022 2.05539 A1 2.23142 -0.00119 0.00171 -0.00639 -0.00468 2.22675 A2 2.05082 0.00089 -0.00125 0.00411 0.00287 2.05369 A3 2.00093 0.00030 -0.00046 0.00227 0.00181 2.00274 A4 2.15882 0.00026 -0.00107 0.00053 -0.00269 2.15613 A5 2.09318 -0.00034 0.00420 -0.00543 -0.00338 2.08980 A6 2.03110 0.00009 0.00007 0.00468 0.00261 2.03371 A7 2.16171 -0.00010 0.00005 -0.00234 -0.00444 2.15727 A8 2.03110 0.00002 0.00004 0.00452 0.00241 2.03350 A9 2.09026 0.00010 0.00310 -0.00240 -0.00146 2.08880 A10 2.22696 -0.00014 0.00001 -0.00123 -0.00123 2.22574 A11 2.05442 0.00018 0.00012 0.00020 0.00033 2.05475 A12 2.00177 -0.00004 -0.00013 0.00104 0.00090 2.00268 A13 2.06906 0.00053 -0.00079 0.00302 0.00224 2.07130 A14 2.15605 -0.00029 0.00036 -0.00166 -0.00129 2.15476 A15 2.05807 -0.00024 0.00043 -0.00136 -0.00094 2.05713 A16 2.11592 0.00022 -0.00057 0.00147 0.00089 2.11681 A17 2.07622 0.00005 -0.00041 0.00087 0.00046 2.07668 A18 2.09104 -0.00027 0.00098 -0.00235 -0.00137 2.08967 A19 2.09573 -0.00003 0.00021 -0.00037 -0.00017 2.09555 A20 2.09371 -0.00038 0.00136 -0.00334 -0.00197 2.09173 A21 2.09375 0.00041 -0.00157 0.00371 0.00214 2.09589 A22 2.08484 -0.00012 0.00023 -0.00068 -0.00046 2.08438 A23 2.09615 0.00048 -0.00158 0.00425 0.00266 2.09880 A24 2.10220 -0.00036 0.00135 -0.00355 -0.00221 2.09999 A25 2.10150 0.00013 -0.00031 0.00093 0.00062 2.10212 A26 2.09598 -0.00022 0.00070 -0.00228 -0.00158 2.09440 A27 2.08570 0.00009 -0.00039 0.00134 0.00095 2.08665 A28 2.11031 0.00004 0.00002 0.00001 0.00001 2.11032 A29 2.09290 -0.00005 0.00003 -0.00073 -0.00071 2.09219 A30 2.07997 0.00001 -0.00005 0.00069 0.00063 2.08060 A31 2.15762 -0.00092 0.00097 -0.00369 -0.00273 2.15490 A32 2.06868 0.00076 -0.00094 0.00358 0.00264 2.07131 A33 2.05689 0.00016 -0.00002 0.00011 0.00009 2.05697 A34 2.11055 -0.00007 0.00010 -0.00031 -0.00022 2.11033 A35 2.09412 -0.00024 0.00049 -0.00205 -0.00157 2.09255 A36 2.07850 0.00031 -0.00060 0.00234 0.00174 2.08024 A37 2.10202 0.00001 -0.00011 0.00029 0.00017 2.10219 A38 2.08608 0.00006 -0.00025 0.00101 0.00076 2.08685 A39 2.09509 -0.00007 0.00036 -0.00130 -0.00095 2.09414 A40 2.08450 -0.00006 0.00010 -0.00027 -0.00017 2.08433 A41 2.10147 -0.00030 0.00107 -0.00290 -0.00183 2.09964 A42 2.09722 0.00036 -0.00118 0.00317 0.00199 2.09921 A43 2.09553 -0.00003 0.00013 -0.00012 -0.00000 2.09553 A44 2.09487 0.00031 -0.00114 0.00267 0.00153 2.09641 A45 2.09278 -0.00029 0.00101 -0.00255 -0.00153 2.09125 A46 2.11689 -0.00001 -0.00020 0.00030 0.00009 2.11699 A47 2.07535 0.00023 -0.00074 0.00185 0.00111 2.07646 A48 2.09094 -0.00022 0.00094 -0.00215 -0.00121 2.08974 D1 3.13793 -0.00010 0.02679 0.01554 0.04236 -3.10290 D2 -0.01846 0.00058 -0.03399 -0.00251 -0.03652 -0.05499 D3 -0.00982 -0.00009 0.02732 0.01553 0.04287 0.03306 D4 3.11697 0.00059 -0.03346 -0.00253 -0.03601 3.08097 D5 -0.05522 -0.00003 -0.01458 -0.06308 -0.07766 -0.13287 D6 3.08577 -0.00002 -0.01506 -0.06246 -0.07752 3.00825 D7 3.09238 -0.00004 -0.01510 -0.06307 -0.07817 3.01422 D8 -0.04982 -0.00002 -0.01558 -0.06245 -0.07803 -0.12785 D9 1.88496 0.00237 0.00000 0.00000 0.00000 1.88496 D10 -1.24015 0.00165 0.05998 0.01533 0.07523 -1.16492 D11 -1.24232 0.00171 0.05911 0.01755 0.07659 -1.16573 D12 1.91576 0.00099 0.11909 0.03287 0.15182 2.06758 D13 -3.13979 -0.00023 0.02892 0.00782 0.03677 -3.10302 D14 -0.00664 -0.00015 0.02854 0.00909 0.03765 0.03102 D15 -0.01521 0.00051 -0.03274 -0.00793 -0.04069 -0.05590 D16 3.11794 0.00059 -0.03312 -0.00666 -0.03981 3.07814 D17 3.09734 -0.00000 -0.01090 -0.09767 -0.10857 2.98877 D18 -0.04397 -0.00000 -0.01053 -0.09872 -0.10925 -0.15322 D19 -0.03603 -0.00009 -0.01053 -0.09890 -0.10943 -0.14546 D20 3.10585 -0.00009 -0.01016 -0.09996 -0.11011 2.99574 D21 -3.13996 0.00002 0.00073 0.00866 0.00939 -3.13057 D22 0.00058 0.00001 0.00048 0.00374 0.00421 0.00479 D23 0.00136 0.00002 0.00037 0.00966 0.01003 0.01139 D24 -3.14129 0.00002 0.00012 0.00473 0.00485 -3.13643 D25 3.14101 -0.00005 -0.00030 -0.00938 -0.00968 3.13133 D26 -0.00593 -0.00001 -0.00204 -0.01531 -0.01735 -0.02328 D27 -0.00029 -0.00005 0.00007 -0.01043 -0.01036 -0.01065 D28 3.13595 -0.00001 -0.00167 -0.01636 -0.01802 3.11792 D29 -0.00246 0.00005 -0.00091 -0.00188 -0.00279 -0.00525 D30 3.14076 0.00001 -0.00030 -0.00201 -0.00231 3.13846 D31 3.14020 0.00005 -0.00066 0.00308 0.00242 -3.14057 D32 0.00023 0.00001 -0.00005 0.00296 0.00291 0.00314 D33 0.00244 -0.00009 0.00099 -0.00536 -0.00438 -0.00193 D34 -3.14091 -0.00000 0.00021 0.00277 0.00298 -3.13793 D35 -3.14078 -0.00005 0.00038 -0.00524 -0.00486 3.13754 D36 -0.00095 0.00004 -0.00040 0.00288 0.00249 0.00154 D37 -0.00139 0.00006 -0.00055 0.00458 0.00403 0.00263 D38 -3.14136 0.00006 -0.00011 0.00908 0.00897 -3.13238 D39 -3.14122 -0.00003 0.00024 -0.00359 -0.00334 3.13863 D40 0.00200 -0.00003 0.00068 0.00092 0.00161 0.00361 D41 0.00032 0.00001 0.00002 0.00347 0.00350 0.00382 D42 -3.13595 -0.00002 0.00175 0.00936 0.01111 -3.12484 D43 3.14030 0.00001 -0.00042 -0.00101 -0.00143 3.13887 D44 0.00403 -0.00002 0.00131 0.00487 0.00619 0.01021 D45 3.13863 -0.00001 -0.00114 -0.00439 -0.00553 3.13310 D46 -0.00929 0.00002 -0.00324 -0.00779 -0.01102 -0.02032 D47 -0.00235 -0.00002 -0.00067 -0.00501 -0.00567 -0.00803 D48 3.13290 0.00001 -0.00276 -0.00840 -0.01116 3.12174 D49 -3.13884 0.00001 0.00109 0.00514 0.00623 -3.13262 D50 0.00162 -0.00000 0.00083 0.00276 0.00359 0.00521 D51 0.00217 0.00002 0.00064 0.00572 0.00636 0.00853 D52 -3.14054 0.00001 0.00038 0.00334 0.00372 -3.13682 D53 0.00026 0.00003 -0.00002 0.00234 0.00231 0.00257 D54 3.14075 -0.00001 -0.00026 -0.00108 -0.00133 3.13942 D55 -3.13506 -0.00000 0.00206 0.00572 0.00778 -3.12728 D56 0.00544 -0.00003 0.00182 0.00231 0.00413 0.00957 D57 0.00209 -0.00003 0.00076 -0.00019 0.00057 0.00265 D58 -3.14078 -0.00005 0.00041 -0.00299 -0.00258 3.13983 D59 -3.13840 -0.00000 0.00099 0.00324 0.00423 -3.13418 D60 0.00192 -0.00001 0.00064 0.00044 0.00108 0.00300 D61 -0.00227 0.00003 -0.00079 0.00088 0.00009 -0.00218 D62 3.14044 -0.00001 -0.00036 -0.00279 -0.00315 3.13729 D63 3.14059 0.00005 -0.00044 0.00367 0.00324 -3.13935 D64 0.00012 0.00000 -0.00001 0.00000 -0.00000 0.00011 D65 0.00011 -0.00003 0.00009 -0.00374 -0.00365 -0.00354 D66 -3.14034 -0.00002 0.00035 -0.00134 -0.00100 -3.14134 D67 3.14059 0.00001 -0.00034 -0.00007 -0.00042 3.14017 D68 0.00013 0.00003 -0.00008 0.00233 0.00224 0.00237 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.356183 0.001800 NO RMS Displacement 0.092739 0.001200 NO Predicted change in Energy=-1.927134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314798 -0.565324 0.107219 2 6 0 0.149779 0.155711 1.142162 3 6 0 1.404845 -0.161806 1.863353 4 6 0 2.528277 0.568665 1.758445 5 6 0 3.827953 0.309320 2.395316 6 6 0 4.934356 1.089100 2.013230 7 6 0 6.194093 0.881055 2.572188 8 6 0 6.376206 -0.112018 3.535209 9 6 0 5.285736 -0.891003 3.933247 10 6 0 4.028611 -0.682656 3.373620 11 1 0 3.192091 -1.288813 3.708946 12 1 0 5.415216 -1.661450 4.688981 13 1 0 7.356265 -0.274542 3.975452 14 1 0 7.033627 1.495436 2.257599 15 1 0 4.798797 1.864114 1.262243 16 1 0 2.498232 1.457892 1.128124 17 6 0 -1.517994 -0.306943 -0.697421 18 6 0 -2.462856 0.688205 -0.383504 19 6 0 -3.578980 0.893873 -1.188891 20 6 0 -3.784651 0.110098 -2.328111 21 6 0 -2.861708 -0.885068 -2.651161 22 6 0 -1.744653 -1.090248 -1.843285 23 1 0 -1.028450 -1.867423 -2.100318 24 1 0 -3.012624 -1.503605 -3.531992 25 1 0 -4.657815 0.271637 -2.954378 26 1 0 -4.295814 1.667121 -0.924817 27 1 0 -2.330204 1.299870 0.504083 28 1 0 0.253483 -1.446726 -0.191429 29 1 0 -0.360078 1.075086 1.433262 30 1 0 1.415395 -1.089558 2.437131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344184 0.000000 3 C 2.490784 1.481933 0.000000 4 C 3.477866 2.491504 1.344133 0.000000 5 C 4.812772 3.888825 2.525153 1.470382 0.000000 6 C 5.824398 4.951985 3.747623 2.474871 1.406476 7 C 7.108709 6.253386 4.952465 3.768020 2.440652 8 C 7.531676 6.675834 5.245190 4.292643 2.823203 9 C 6.790474 5.938335 4.458420 3.803154 2.435393 10 C 5.435839 4.552759 3.071863 2.534877 1.407608 11 H 5.078794 4.234465 2.805460 2.774046 2.164249 12 H 7.418025 6.603547 5.129930 4.679303 3.415294 13 H 8.596103 7.755392 6.316096 5.379181 3.909822 14 H 7.929074 7.101157 5.880907 4.626688 3.420845 15 H 5.777984 4.954436 3.998074 2.660764 2.154943 16 H 3.612310 2.685350 2.087936 1.090381 2.166368 17 C 1.470336 2.525783 3.888653 4.813552 6.206767 18 C 2.535014 3.071981 4.553021 5.432646 6.887647 19 C 3.803162 4.458961 5.938785 6.789045 8.249297 20 C 4.292658 5.246391 6.676315 7.534141 8.961150 21 C 3.767977 4.953945 6.253593 7.114064 8.464341 22 C 2.474772 3.748890 4.951819 5.829441 7.139921 23 H 2.660448 3.999371 4.953862 5.785748 6.966605 24 H 4.626283 5.882332 7.101000 7.936284 9.231098 25 H 5.379189 6.317281 7.755917 8.598770 10.031396 26 H 4.679466 5.130308 6.604270 7.414494 8.880457 27 H 2.774583 2.804739 4.234938 5.070791 6.517734 28 H 1.090415 2.087349 2.683055 3.610886 4.748873 29 H 2.109830 1.090845 2.197688 2.950390 4.364809 30 H 2.949047 2.197595 1.090897 2.109224 2.789094 6 7 8 9 10 6 C 0.000000 7 C 1.393792 0.000000 8 C 2.416203 1.395266 0.000000 9 C 2.780422 2.412009 1.397991 0.000000 10 C 2.410427 2.788691 2.421351 1.391744 0.000000 11 H 3.400796 3.874605 3.399062 2.142875 1.086110 12 H 3.867350 3.398793 2.157645 1.086962 2.147297 13 H 3.402276 2.157591 1.086620 2.160763 3.406176 14 H 2.152153 1.086852 2.156014 3.399708 3.875527 15 H 1.087660 2.151561 3.399955 3.868081 3.396637 16 H 2.618037 4.009670 4.826734 4.599587 3.459228 17 C 7.136483 8.460377 8.959440 8.250755 6.890528 18 C 7.786129 9.149649 9.701840 9.009379 7.624591 19 C 9.097724 10.471812 11.065020 10.392558 9.009850 20 C 9.789115 11.143727 11.733324 11.067011 9.704910 21 C 9.296908 10.602363 11.144858 10.475462 9.155079 22 C 8.014451 9.295490 9.789458 9.101340 7.791843 23 H 7.824152 9.030591 9.469401 8.787847 7.545962 24 H 10.031256 11.300940 11.833511 11.178902 9.896485 25 H 10.833057 12.193369 12.806700 12.151762 10.789265 26 H 9.703725 11.085356 11.702529 11.043138 9.658886 27 H 7.422654 8.781578 9.326454 8.634908 7.252530 28 H 5.762075 6.953201 7.290887 6.530341 5.248331 29 H 5.326124 6.655221 7.155762 6.480020 5.110308 30 H 4.160448 5.170832 5.174071 4.154194 2.805616 11 12 13 14 15 11 H 0.000000 12 H 2.457969 0.000000 13 H 4.294195 2.490041 0.000000 14 H 4.961436 4.300791 2.487557 0.000000 15 H 4.302186 4.955009 4.298372 2.474090 0.000000 16 H 3.832292 5.560467 5.891442 4.674070 2.340001 17 C 6.524189 8.883548 10.029421 9.225559 6.961008 18 C 7.255010 9.659969 10.786219 9.889906 7.538094 19 C 8.637148 11.044212 12.149701 11.174417 8.782743 20 C 9.331556 11.705363 12.806361 11.831443 9.467988 21 C 8.789906 11.089992 12.193922 11.299575 9.030840 22 C 7.432236 9.708784 10.832811 10.028021 7.822359 23 H 7.203839 9.362576 10.476435 9.762036 7.693374 24 H 9.538123 11.774455 12.860255 11.976676 9.764452 25 H 10.414217 12.791549 13.880165 12.858935 10.475848 26 H 9.288597 11.700351 12.788810 11.769176 9.355961 27 H 6.889715 9.288397 10.409460 9.528610 7.191373 28 H 4.886029 7.106898 8.317838 7.786168 5.808159 29 H 4.835769 7.172333 8.235666 7.451383 5.221668 30 H 2.194052 4.625630 6.190688 6.186999 4.642408 16 17 18 19 20 16 H 0.000000 17 C 4.751561 0.000000 18 C 5.243075 1.407703 0.000000 19 C 6.528337 2.435398 1.391646 0.000000 20 C 7.296351 2.823262 2.421332 1.398008 0.000000 21 C 6.964296 2.440675 2.788644 2.411917 1.395185 22 C 5.772726 1.406395 2.410326 2.780239 2.416088 23 H 5.823920 2.154733 3.396499 3.867901 3.399872 24 H 7.801069 3.420630 3.875468 3.399821 2.156245 25 H 8.323643 3.909870 3.405990 2.160557 1.086609 26 H 7.100522 3.415395 2.147332 1.086968 2.157509 27 H 4.871160 2.164520 1.086068 2.142530 3.398868 28 H 3.900888 2.166395 3.460249 4.600120 4.826556 29 H 2.899929 2.791162 2.805707 4.155701 5.177531 30 H 3.061949 4.363792 5.114416 6.482732 7.154522 21 22 23 24 25 21 C 0.000000 22 C 1.393763 0.000000 23 H 2.151578 1.087664 0.000000 24 H 1.086843 2.151823 2.473661 0.000000 25 H 2.157755 3.402319 4.298522 2.488328 0.000000 26 H 3.398617 3.867182 4.954844 4.300866 2.489486 27 H 3.874535 3.400835 4.302234 4.961358 4.293715 28 H 4.008760 2.616916 2.337562 4.672263 5.891308 29 H 5.175216 4.164310 4.646640 6.191881 6.194147 30 H 6.650274 5.320514 5.212091 7.443736 8.234385 26 27 28 29 30 26 H 0.000000 27 H 2.457692 0.000000 28 H 5.561475 3.834445 0.000000 29 H 4.626128 2.189816 3.061963 0.000000 30 H 7.177735 4.845158 2.896021 2.974179 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3249072 0.1447050 0.1442363 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9396303690 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002809 -0.000445 0.005198 Rot= 1.000000 -0.000090 0.000124 -0.000050 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102252455 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002488694 -0.002500187 0.002649296 2 6 0.003395884 0.004873890 -0.002085871 3 6 0.000110816 -0.004860271 -0.003945400 4 6 -0.001013341 0.002464816 0.003520295 5 6 -0.000073813 0.000232786 -0.000275979 6 6 -0.000005810 -0.000132907 -0.000053603 7 6 0.000067973 -0.000077510 0.000198744 8 6 0.000171901 0.000172898 -0.000145263 9 6 -0.000125138 -0.000029472 0.000073272 10 6 -0.000017126 -0.000130206 0.000080241 11 1 -0.000170428 -0.000037473 -0.000084674 12 1 0.000026321 -0.000016909 0.000007926 13 1 -0.000064448 -0.000130322 0.000071570 14 1 -0.000097214 0.000112118 -0.000116255 15 1 0.000054622 0.000057407 -0.000014798 16 1 0.000053488 0.000157640 0.000022626 17 6 0.000300208 -0.000067099 -0.000040164 18 6 -0.000075704 0.000057835 0.000075216 19 6 0.000030437 0.000110834 0.000065171 20 6 0.000011181 -0.000152551 -0.000228018 21 6 -0.000170148 0.000054039 -0.000013057 22 6 0.000026624 -0.000013180 0.000105692 23 1 -0.000012408 -0.000038410 -0.000088116 24 1 0.000121014 -0.000063550 -0.000011068 25 1 -0.000042669 0.000074397 0.000083369 26 1 -0.000015068 0.000004407 0.000012691 27 1 0.000151909 0.000022164 0.000138942 28 1 -0.000099558 -0.000157550 -0.000080798 29 1 -0.000284170 -0.000058864 -0.000114848 30 1 0.000233356 0.000071230 0.000192860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004873890 RMS 0.001149073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004606022 RMS 0.000569147 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 10 out of 31 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 2 3 DE= -1.90D-04 DEPred=-1.93D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.3099D+00 1.0442D+00 Trust test= 9.88D-01 RLast= 3.48D-01 DXMaxT set to 1.37D+00 ITU= 1 1 0 Eigenvalues --- 0.00044 0.00060 0.00649 0.01574 0.01611 Eigenvalues --- 0.01746 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01769 0.01771 0.01776 0.01819 Eigenvalues --- 0.01893 0.02056 0.02190 0.02282 0.02400 Eigenvalues --- 0.02422 0.02643 0.02672 0.02785 0.02838 Eigenvalues --- 0.03182 0.12445 0.13426 0.14294 0.15623 Eigenvalues --- 0.15754 0.15961 0.15975 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16031 0.16066 0.16091 Eigenvalues --- 0.17764 0.19286 0.21399 0.21708 0.22000 Eigenvalues --- 0.22009 0.22155 0.22414 0.22603 0.23706 Eigenvalues --- 0.23878 0.25414 0.30472 0.32027 0.33649 Eigenvalues --- 0.34071 0.34799 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34815 0.34821 0.34829 Eigenvalues --- 0.34846 0.34956 0.35132 0.35247 0.35317 Eigenvalues --- 0.38236 0.38344 0.39166 0.39727 0.41743 Eigenvalues --- 0.41779 0.41810 0.42042 0.42492 0.43453 Eigenvalues --- 0.49757 0.62795 0.650931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.39238218D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56272 0.43728 Iteration 1 RMS(Cart)= 0.08697130 RMS(Int)= 0.00211821 Iteration 2 RMS(Cart)= 0.00367704 RMS(Int)= 0.00007302 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00007297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007297 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54014 0.00016 -0.00087 0.00179 0.00092 2.54106 R2 2.77853 -0.00032 0.00134 -0.00231 -0.00096 2.77757 R3 2.06059 0.00010 -0.00006 0.00027 0.00021 2.06079 R4 2.80045 -0.00049 0.00338 -0.00655 -0.00317 2.79728 R5 2.06140 0.00005 0.00018 -0.00007 0.00012 2.06151 R6 2.54004 0.00018 -0.00095 0.00186 0.00091 2.54096 R7 2.06150 0.00004 0.00024 -0.00010 0.00014 2.06164 R8 2.77862 -0.00032 0.00082 -0.00196 -0.00114 2.77748 R9 2.06052 0.00011 -0.00016 0.00047 0.00031 2.06083 R10 2.65785 -0.00004 -0.00006 -0.00029 -0.00035 2.65751 R11 2.65999 0.00004 -0.00050 0.00083 0.00033 2.66032 R12 2.63388 0.00004 -0.00038 0.00070 0.00033 2.63421 R13 2.05538 0.00004 -0.00009 0.00020 0.00011 2.05549 R14 2.63667 0.00006 0.00028 -0.00035 -0.00007 2.63660 R15 2.05385 0.00002 0.00003 -0.00002 0.00001 2.05386 R16 2.64182 0.00016 -0.00051 0.00100 0.00049 2.64231 R17 2.05341 -0.00001 0.00000 -0.00002 -0.00002 2.05340 R18 2.63002 -0.00002 0.00016 -0.00040 -0.00024 2.62978 R19 2.05406 0.00002 0.00000 0.00003 0.00003 2.05410 R20 2.05245 0.00013 -0.00014 0.00041 0.00027 2.05272 R21 2.66017 0.00001 -0.00025 0.00049 0.00024 2.66041 R22 2.65770 0.00002 0.00014 -0.00041 -0.00027 2.65743 R23 2.62983 0.00002 0.00018 -0.00029 -0.00010 2.62973 R24 2.05237 0.00014 -0.00014 0.00040 0.00026 2.05263 R25 2.64185 0.00019 -0.00043 0.00092 0.00048 2.64233 R26 2.05407 0.00002 0.00002 -0.00000 0.00002 2.05409 R27 2.63652 0.00007 0.00016 -0.00017 -0.00002 2.63650 R28 2.05339 -0.00000 0.00000 -0.00001 -0.00000 2.05339 R29 2.63383 0.00009 -0.00018 0.00051 0.00033 2.63416 R30 2.05383 0.00003 0.00002 0.00001 0.00003 2.05387 R31 2.05539 0.00004 -0.00009 0.00019 0.00010 2.05549 A1 2.22675 -0.00069 0.00204 -0.00662 -0.00458 2.22217 A2 2.05369 0.00050 -0.00125 0.00431 0.00306 2.05674 A3 2.00274 0.00019 -0.00079 0.00233 0.00153 2.00427 A4 2.15613 0.00057 0.00118 0.00113 0.00267 2.15880 A5 2.08980 -0.00037 0.00148 -0.00593 -0.00409 2.08571 A6 2.03371 -0.00002 -0.00114 0.00180 0.00103 2.03474 A7 2.15727 0.00045 0.00194 -0.00017 0.00212 2.15939 A8 2.03350 0.00003 -0.00105 0.00180 0.00111 2.03461 A9 2.08880 -0.00030 0.00064 -0.00451 -0.00352 2.08528 A10 2.22574 -0.00069 0.00054 -0.00471 -0.00418 2.22155 A11 2.05475 0.00043 -0.00014 0.00267 0.00251 2.05726 A12 2.00268 0.00026 -0.00039 0.00210 0.00169 2.00437 A13 2.07130 0.00049 -0.00098 0.00343 0.00245 2.07375 A14 2.15476 -0.00059 0.00057 -0.00348 -0.00291 2.15185 A15 2.05713 0.00009 0.00041 0.00005 0.00046 2.05758 A16 2.11681 -0.00005 -0.00039 0.00012 -0.00027 2.11654 A17 2.07668 0.00009 -0.00020 0.00100 0.00079 2.07748 A18 2.08967 -0.00004 0.00060 -0.00111 -0.00051 2.08916 A19 2.09555 0.00001 0.00008 -0.00003 0.00005 2.09560 A20 2.09173 -0.00020 0.00086 -0.00220 -0.00134 2.09039 A21 2.09589 0.00019 -0.00094 0.00223 0.00129 2.09719 A22 2.08438 -0.00001 0.00020 -0.00012 0.00008 2.08446 A23 2.09880 0.00017 -0.00116 0.00242 0.00126 2.10006 A24 2.09999 -0.00016 0.00097 -0.00229 -0.00132 2.09867 A25 2.10212 -0.00002 -0.00027 0.00020 -0.00007 2.10205 A26 2.09440 -0.00001 0.00069 -0.00119 -0.00050 2.09390 A27 2.08665 0.00003 -0.00042 0.00100 0.00058 2.08724 A28 2.11032 -0.00003 -0.00001 -0.00018 -0.00019 2.11013 A29 2.09219 -0.00013 0.00031 -0.00154 -0.00124 2.09096 A30 2.08060 0.00016 -0.00028 0.00176 0.00148 2.08208 A31 2.15490 -0.00052 0.00119 -0.00391 -0.00272 2.15218 A32 2.07131 0.00042 -0.00115 0.00335 0.00219 2.07351 A33 2.05697 0.00009 -0.00004 0.00056 0.00052 2.05749 A34 2.11033 -0.00002 0.00009 -0.00030 -0.00020 2.11013 A35 2.09255 -0.00014 0.00068 -0.00211 -0.00143 2.09113 A36 2.08024 0.00016 -0.00076 0.00242 0.00166 2.08190 A37 2.10219 -0.00001 -0.00008 -0.00004 -0.00012 2.10207 A38 2.08685 0.00000 -0.00033 0.00075 0.00042 2.08727 A39 2.09414 0.00001 0.00041 -0.00071 -0.00030 2.09384 A40 2.08433 -0.00001 0.00007 0.00003 0.00011 2.08444 A41 2.09964 -0.00011 0.00080 -0.00183 -0.00103 2.09861 A42 2.09921 0.00013 -0.00087 0.00180 0.00093 2.10014 A43 2.09553 0.00001 0.00000 0.00007 0.00007 2.09560 A44 2.09641 0.00013 -0.00067 0.00153 0.00086 2.09726 A45 2.09125 -0.00014 0.00067 -0.00160 -0.00093 2.09032 A46 2.11699 -0.00005 -0.00004 -0.00032 -0.00036 2.11663 A47 2.07646 0.00011 -0.00048 0.00142 0.00093 2.07739 A48 2.08974 -0.00006 0.00053 -0.00110 -0.00057 2.08916 D1 -3.10290 -0.00110 -0.01852 0.02461 0.00613 -3.09677 D2 -0.05499 0.00126 0.01597 -0.01475 0.00119 -0.05380 D3 0.03306 -0.00108 -0.01875 0.03093 0.01222 0.04528 D4 3.08097 0.00128 0.01574 -0.00843 0.00728 3.08825 D5 -0.13287 0.00003 0.03396 0.01680 0.05076 -0.08212 D6 3.00825 0.00003 0.03390 0.01575 0.04964 3.05789 D7 3.01422 0.00001 0.03418 0.01063 0.04481 3.05903 D8 -0.12785 0.00002 0.03412 0.00958 0.04370 -0.08415 D9 1.88496 0.00461 -0.00000 0.00000 0.00000 1.88496 D10 -1.16492 0.00233 -0.03290 0.03677 0.00387 -1.16105 D11 -1.16573 0.00233 -0.03349 0.03858 0.00507 -1.16066 D12 2.06758 0.00006 -0.06639 0.07535 0.00893 2.07651 D13 -3.10302 -0.00110 -0.01608 0.02362 0.00757 -3.09545 D14 0.03102 -0.00107 -0.01647 0.03356 0.01712 0.04813 D15 -0.05590 0.00127 0.01779 -0.01393 0.00384 -0.05206 D16 3.07814 0.00129 0.01741 -0.00399 0.01339 3.09152 D17 2.98877 0.00005 0.04748 0.05098 0.09845 3.08722 D18 -0.15322 0.00006 0.04777 0.05381 0.10158 -0.05164 D19 -0.14546 0.00002 0.04785 0.04130 0.08915 -0.05631 D20 2.99574 0.00003 0.04815 0.04413 0.09228 3.08802 D21 -3.13057 -0.00003 -0.00411 -0.00068 -0.00478 -3.13535 D22 0.00479 0.00001 -0.00184 0.00020 -0.00164 0.00315 D23 0.01139 -0.00004 -0.00439 -0.00335 -0.00774 0.00365 D24 -3.13643 0.00000 -0.00212 -0.00247 -0.00460 -3.14103 D25 3.13133 0.00001 0.00423 0.00086 0.00511 3.13644 D26 -0.02328 0.00003 0.00759 0.00457 0.01216 -0.01112 D27 -0.01065 0.00002 0.00453 0.00368 0.00821 -0.00244 D28 3.11792 0.00004 0.00788 0.00739 0.01526 3.13318 D29 -0.00525 0.00004 0.00122 0.00125 0.00247 -0.00278 D30 3.13846 0.00002 0.00101 0.00070 0.00171 3.14017 D31 -3.14057 -0.00000 -0.00106 0.00035 -0.00071 -3.14127 D32 0.00314 -0.00002 -0.00127 -0.00019 -0.00146 0.00168 D33 -0.00193 -0.00002 0.00191 0.00063 0.00255 0.00061 D34 -3.13793 -0.00002 -0.00130 -0.00034 -0.00165 -3.13959 D35 3.13754 -0.00001 0.00213 0.00117 0.00330 3.14084 D36 0.00154 -0.00001 -0.00109 0.00019 -0.00090 0.00064 D37 0.00263 0.00001 -0.00176 -0.00030 -0.00206 0.00057 D38 -3.13238 -0.00001 -0.00392 -0.00237 -0.00629 -3.13867 D39 3.13863 0.00001 0.00146 0.00069 0.00214 3.14077 D40 0.00361 -0.00001 -0.00070 -0.00137 -0.00208 0.00153 D41 0.00382 -0.00001 -0.00153 -0.00191 -0.00344 0.00038 D42 -3.12484 -0.00002 -0.00486 -0.00557 -0.01044 -3.13528 D43 3.13887 0.00001 0.00063 0.00014 0.00076 3.13963 D44 0.01021 -0.00001 -0.00271 -0.00353 -0.00623 0.00398 D45 3.13310 -0.00001 0.00242 0.00024 0.00267 3.13577 D46 -0.02032 0.00001 0.00482 0.00148 0.00629 -0.01403 D47 -0.00803 -0.00001 0.00248 0.00129 0.00377 -0.00425 D48 3.12174 0.00001 0.00488 0.00252 0.00740 3.12914 D49 -3.13262 0.00000 -0.00272 0.00076 -0.00196 -3.13458 D50 0.00521 -0.00001 -0.00157 -0.00023 -0.00180 0.00342 D51 0.00853 0.00001 -0.00278 -0.00024 -0.00302 0.00551 D52 -3.13682 -0.00001 -0.00163 -0.00122 -0.00285 -3.13967 D53 0.00257 0.00001 -0.00101 -0.00061 -0.00162 0.00095 D54 3.13942 0.00000 0.00058 -0.00051 0.00007 3.13949 D55 -3.12728 -0.00000 -0.00340 -0.00180 -0.00521 -3.13249 D56 0.00957 -0.00002 -0.00181 -0.00170 -0.00351 0.00606 D57 0.00265 -0.00000 -0.00025 -0.00115 -0.00140 0.00125 D58 3.13983 -0.00001 0.00113 -0.00034 0.00079 3.14062 D59 -3.13418 0.00001 -0.00185 -0.00126 -0.00310 -3.13728 D60 0.00300 0.00000 -0.00047 -0.00044 -0.00091 0.00209 D61 -0.00218 -0.00000 -0.00004 0.00219 0.00216 -0.00002 D62 3.13729 0.00001 0.00138 0.00109 0.00247 3.13976 D63 -3.13935 0.00000 -0.00142 0.00138 -0.00004 -3.13939 D64 0.00011 0.00002 0.00000 0.00028 0.00028 0.00039 D65 -0.00354 0.00000 0.00160 -0.00150 0.00009 -0.00345 D66 -3.14134 0.00002 0.00044 -0.00052 -0.00008 -3.14142 D67 3.14017 -0.00001 0.00018 -0.00040 -0.00022 3.13995 D68 0.00237 -0.00000 -0.00098 0.00058 -0.00039 0.00198 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.307929 0.001800 NO RMS Displacement 0.088008 0.001200 NO Predicted change in Energy=-2.823768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316864 -0.573480 0.114342 2 6 0 0.153844 0.164726 1.134942 3 6 0 1.406082 -0.143025 1.861818 4 6 0 2.534416 0.578728 1.743810 5 6 0 3.831290 0.314560 2.383012 6 6 0 4.918785 1.153901 2.082145 7 6 0 6.173183 0.945657 2.653337 8 6 0 6.368841 -0.109450 3.545037 9 6 0 5.297953 -0.952437 3.857573 10 6 0 4.046558 -0.744219 3.285508 11 1 0 3.226167 -1.406830 3.545997 12 1 0 5.439858 -1.775482 4.553264 13 1 0 7.344440 -0.274464 3.994145 14 1 0 6.997134 1.608584 2.402552 15 1 0 4.773042 1.978122 1.387485 16 1 0 2.508542 1.465233 1.109204 17 6 0 -1.516626 -0.313957 -0.694118 18 6 0 -2.414169 0.738037 -0.430091 19 6 0 -3.532110 0.942208 -1.233240 20 6 0 -3.785763 0.101465 -2.321335 21 6 0 -2.908206 -0.947775 -2.596120 22 6 0 -1.789566 -1.152001 -1.789898 23 1 0 -1.109267 -1.971763 -2.009694 24 1 0 -3.094781 -1.609573 -3.437830 25 1 0 -4.660163 0.263285 -2.945801 26 1 0 -4.212195 1.759900 -1.008766 27 1 0 -2.239851 1.397246 0.415427 28 1 0 0.237016 -1.471008 -0.162976 29 1 0 -0.350216 1.094374 1.402813 30 1 0 1.414965 -1.060562 2.451961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344671 0.000000 3 C 2.491487 1.480256 0.000000 4 C 3.480309 2.491835 1.344616 0.000000 5 C 4.810682 3.886353 2.522432 1.469778 0.000000 6 C 5.853898 4.957854 3.750952 2.475987 1.406293 7 C 7.132670 6.256821 4.953482 3.768620 2.440455 8 C 7.528854 6.671575 5.240546 4.291948 2.822986 9 C 6.758813 5.926434 4.448016 3.801262 2.435305 10 C 5.396749 4.539200 3.059484 2.532508 1.407783 11 H 5.002379 4.209767 2.783230 2.769267 2.163768 12 H 7.368086 6.587205 5.116654 4.677278 3.415517 13 H 8.592896 7.750652 6.310958 5.378502 3.909594 14 H 7.968179 7.107895 5.883909 4.627136 3.420153 15 H 5.834270 4.968819 4.007577 2.663966 2.155321 16 H 3.623399 2.690089 2.090057 1.090544 2.167094 17 C 1.469826 2.522909 3.886419 4.811582 6.201933 18 C 2.532819 3.061488 4.541303 5.407377 6.862845 19 C 3.801460 4.449610 5.928141 6.767399 8.227447 20 C 4.292008 5.241217 6.671866 7.529797 8.955210 21 C 3.768521 4.953245 6.255711 7.126524 8.473845 22 C 2.475816 3.750374 4.956333 5.846310 7.152482 23 H 2.663574 4.006092 4.965871 5.819813 6.995159 24 H 4.626903 5.883192 7.105970 7.957758 9.249592 25 H 5.378559 6.311643 7.750975 8.593830 10.025151 26 H 4.677567 5.118824 6.589872 7.381639 8.848210 27 H 2.769890 2.786859 4.213942 5.022768 6.473203 28 H 1.090524 2.089769 2.688875 3.621505 4.752801 29 H 2.107844 1.090906 2.196912 2.950131 4.365077 30 H 2.949736 2.196883 1.090974 2.107587 2.781069 6 7 8 9 10 6 C 0.000000 7 C 1.393965 0.000000 8 C 2.416354 1.395229 0.000000 9 C 2.780750 2.412255 1.398251 0.000000 10 C 2.410751 2.788881 2.421422 1.391618 0.000000 11 H 3.400759 3.875041 3.399941 2.143794 1.086255 12 H 3.867716 3.398836 2.157589 1.086980 2.147555 13 H 3.402907 2.158312 1.086611 2.160187 3.405711 14 H 2.151495 1.086858 2.156772 3.400460 3.875718 15 H 1.087720 2.151455 3.399936 3.868467 3.397265 16 H 2.617788 4.010473 4.828542 4.602116 3.461715 17 C 7.160779 8.480875 8.955046 8.219734 6.853580 18 C 7.762506 9.126513 9.677869 8.984352 7.598931 19 C 9.080431 10.454578 11.043856 10.367067 8.983281 20 C 9.811596 11.164256 11.729228 11.036462 9.669391 21 C 9.357617 10.658964 11.157069 10.439886 9.110638 22 C 8.081577 9.356702 9.803471 9.064584 7.745087 23 H 7.927820 9.126295 9.499755 8.747360 7.491900 24 H 10.115540 11.380978 11.856261 11.139691 9.846361 25 H 10.854938 12.213818 12.802688 12.121384 10.754128 26 H 9.658973 11.042194 11.670043 11.021839 9.639419 27 H 7.354130 8.717299 9.283004 8.613237 7.234789 28 H 5.818048 7.000712 7.294003 6.484351 5.189689 29 H 5.312948 6.643844 7.154302 6.489768 5.124118 30 H 4.161414 5.167795 5.161426 4.130984 2.778517 11 12 13 14 15 11 H 0.000000 12 H 2.459862 0.000000 13 H 4.294563 2.488594 0.000000 14 H 4.961893 4.301461 2.489912 0.000000 15 H 4.302313 4.955436 4.298944 2.472551 0.000000 16 H 3.834278 5.563847 5.893670 4.673409 2.338472 17 C 6.455000 8.835369 10.024962 9.261190 7.010465 18 C 7.226556 9.635214 10.762411 9.866830 7.516475 19 C 8.604266 11.016609 12.128693 11.159212 8.770226 20 C 9.266482 11.657406 12.802658 11.868335 9.514742 21 C 8.692920 11.022203 12.206625 11.385844 9.134087 22 C 7.327639 9.637894 10.846903 10.119464 7.934812 23 H 7.069712 9.273725 10.506763 9.899522 7.857733 24 H 9.421747 11.692954 12.883870 12.096005 9.902416 25 H 10.350213 12.743742 13.876690 12.896017 10.521567 26 H 9.279184 11.687482 12.756315 11.717894 9.301834 27 H 6.894973 9.282555 10.366314 9.450672 7.103729 28 H 4.763992 7.028883 8.320388 7.859072 5.905586 29 H 4.862075 7.189324 8.233861 7.432862 5.198944 30 H 2.144124 4.596341 6.176970 6.187681 4.652246 16 17 18 19 20 16 H 0.000000 17 C 4.755993 0.000000 18 C 5.208774 1.407830 0.000000 19 C 6.500006 2.435319 1.391591 0.000000 20 C 7.297036 2.823012 2.421424 1.398263 0.000000 21 C 6.992367 2.440458 2.788855 2.412206 1.395176 22 C 5.807619 1.406254 2.410694 2.780655 2.416279 23 H 5.884642 2.155227 3.397195 3.868370 3.399857 24 H 7.843926 3.420110 3.875693 3.400450 2.156773 25 H 8.323345 3.909617 3.405682 2.160163 1.086609 26 H 7.052725 3.415549 2.147549 1.086979 2.157565 27 H 4.799290 2.163876 1.086207 2.143618 3.399818 28 H 3.924256 2.167057 3.461215 4.601672 4.828450 29 H 2.897627 2.782270 2.783238 4.134777 5.163151 30 H 3.062442 4.364568 5.118931 6.485780 7.154176 21 22 23 24 25 21 C 0.000000 22 C 1.393936 0.000000 23 H 2.151425 1.087717 0.000000 24 H 1.086859 2.151427 2.472452 0.000000 25 H 2.158309 3.402863 4.298907 2.490002 0.000000 26 H 3.398762 3.867618 4.955334 4.301431 2.488500 27 H 3.874950 3.400717 4.302285 4.961800 4.294372 28 H 4.010783 2.618334 2.339573 4.673835 5.893576 29 H 5.167702 4.160689 4.650006 6.186743 6.178737 30 H 6.647229 5.317025 5.206573 7.438337 8.233807 26 27 28 29 30 26 H 0.000000 27 H 2.459672 0.000000 28 H 5.563236 3.833575 0.000000 29 H 4.601469 2.153458 3.062306 0.000000 30 H 7.183075 4.852419 2.897228 2.976630 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3315117 0.1454330 0.1438260 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2437468364 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000120 -0.000969 0.000145 Rot= 1.000000 -0.000056 -0.000130 -0.000302 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102238436 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002353120 -0.002332031 0.003352488 2 6 0.003034750 0.005100169 -0.003028966 3 6 0.001002838 -0.005232275 -0.004042853 4 6 -0.001683097 0.002417884 0.003637752 5 6 0.000005805 0.000108808 -0.000101831 6 6 -0.000015558 -0.000186719 -0.000045473 7 6 0.000028942 -0.000074385 0.000187454 8 6 0.000138845 0.000137748 -0.000155966 9 6 -0.000264069 -0.000041186 -0.000022880 10 6 0.000331852 0.000042471 0.000186156 11 1 0.000276147 -0.000036481 0.000164686 12 1 -0.000012763 -0.000014719 -0.000000632 13 1 -0.000011063 -0.000016345 -0.000000291 14 1 -0.000012134 0.000038200 -0.000009530 15 1 -0.000019047 0.000014804 0.000006758 16 1 0.000039785 0.000005215 0.000066179 17 6 0.000075932 -0.000063448 0.000000601 18 6 -0.000240164 -0.000059405 -0.000154265 19 6 0.000128895 0.000053246 0.000129024 20 6 0.000044914 -0.000080475 -0.000174170 21 6 -0.000158613 0.000033801 0.000048914 22 6 0.000038527 0.000117043 0.000000485 23 1 0.000003014 -0.000011085 0.000008196 24 1 0.000016065 -0.000026839 -0.000003222 25 1 -0.000002712 0.000002558 0.000013847 26 1 0.000002964 0.000009333 0.000022927 27 1 -0.000211635 0.000036422 -0.000088344 28 1 -0.000048737 0.000004145 -0.000055045 29 1 0.000063755 -0.000079440 0.000105820 30 1 -0.000200319 0.000132988 -0.000047817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005232275 RMS 0.001220667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004852427 RMS 0.000605838 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 10 out of 31 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 2 3 4 DE= 1.40D-05 DEPred=-2.82D-05 R=-4.96D-01 Trust test=-4.96D-01 RLast= 2.18D-01 DXMaxT set to 6.87D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00044 0.00096 0.00672 0.01578 0.01612 Eigenvalues --- 0.01745 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01776 0.01817 Eigenvalues --- 0.01892 0.02059 0.02200 0.02292 0.02398 Eigenvalues --- 0.02424 0.02640 0.02672 0.02790 0.02809 Eigenvalues --- 0.03183 0.12440 0.12888 0.14333 0.15414 Eigenvalues --- 0.15844 0.15898 0.15971 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16033 0.16063 0.16086 Eigenvalues --- 0.17145 0.19909 0.21371 0.21853 0.22000 Eigenvalues --- 0.22012 0.22278 0.22577 0.22758 0.23699 Eigenvalues --- 0.25285 0.26358 0.30858 0.32039 0.33375 Eigenvalues --- 0.34769 0.34807 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34819 0.34838 Eigenvalues --- 0.34865 0.35069 0.35116 0.35295 0.36185 Eigenvalues --- 0.38237 0.38349 0.39274 0.40786 0.41744 Eigenvalues --- 0.41793 0.41814 0.42137 0.42553 0.43682 Eigenvalues --- 0.49742 0.62804 0.650871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.50639390D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41699 0.34121 0.24180 Iteration 1 RMS(Cart)= 0.06531268 RMS(Int)= 0.00119805 Iteration 2 RMS(Cart)= 0.00203562 RMS(Int)= 0.00004615 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00004614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004614 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000359 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000382 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54106 -0.00014 -0.00102 0.00088 -0.00014 2.54092 R2 2.77757 0.00036 0.00130 -0.00132 -0.00001 2.77756 R3 2.06079 -0.00001 -0.00016 0.00028 0.00013 2.06092 R4 2.79728 0.00014 0.00372 -0.00443 -0.00071 2.79657 R5 2.06151 -0.00007 0.00003 -0.00002 0.00001 2.06153 R6 2.54096 -0.00006 -0.00106 0.00104 -0.00001 2.54094 R7 2.06164 -0.00014 0.00005 -0.00020 -0.00015 2.06149 R8 2.77748 0.00049 0.00112 -0.00073 0.00039 2.77786 R9 2.06083 -0.00004 -0.00027 0.00039 0.00012 2.06095 R10 2.65751 -0.00002 0.00017 -0.00019 -0.00002 2.65748 R11 2.66032 0.00034 -0.00047 0.00106 0.00060 2.66092 R12 2.63421 0.00003 -0.00040 0.00056 0.00016 2.63438 R13 2.05549 0.00001 -0.00011 0.00021 0.00009 2.05559 R14 2.63660 -0.00021 0.00020 -0.00059 -0.00040 2.63620 R15 2.05386 0.00002 0.00001 0.00005 0.00006 2.05392 R16 2.64231 0.00006 -0.00057 0.00097 0.00040 2.64271 R17 2.05340 -0.00001 0.00001 -0.00004 -0.00003 2.05337 R18 2.62978 -0.00015 0.00023 -0.00049 -0.00026 2.62951 R19 2.05410 0.00001 -0.00002 0.00006 0.00004 2.05414 R20 2.05272 -0.00015 -0.00024 0.00017 -0.00007 2.05266 R21 2.66041 0.00024 -0.00028 0.00066 0.00038 2.66080 R22 2.65743 0.00001 0.00023 -0.00019 0.00004 2.65748 R23 2.62973 -0.00010 0.00016 -0.00034 -0.00018 2.62954 R24 2.05263 -0.00008 -0.00023 0.00031 0.00008 2.05271 R25 2.64233 0.00006 -0.00052 0.00094 0.00042 2.64276 R26 2.05409 0.00001 0.00000 0.00003 0.00003 2.05413 R27 2.63650 -0.00014 0.00010 -0.00035 -0.00026 2.63624 R28 2.05339 -0.00001 0.00000 -0.00002 -0.00002 2.05338 R29 2.63416 0.00005 -0.00029 0.00052 0.00023 2.63439 R30 2.05387 0.00002 -0.00001 0.00007 0.00007 2.05393 R31 2.05549 0.00001 -0.00011 0.00020 0.00009 2.05558 A1 2.22217 0.00078 0.00380 -0.00252 0.00128 2.22345 A2 2.05674 -0.00032 -0.00247 0.00262 0.00015 2.05689 A3 2.00427 -0.00047 -0.00133 -0.00010 -0.00144 2.00283 A4 2.15880 0.00012 -0.00091 0.00188 0.00120 2.16000 A5 2.08571 0.00027 0.00320 -0.00418 -0.00075 2.08496 A6 2.03474 -0.00019 -0.00123 0.00057 -0.00043 2.03431 A7 2.15939 0.00002 -0.00016 0.00034 0.00039 2.15978 A8 2.03461 -0.00022 -0.00123 0.00069 -0.00032 2.03429 A9 2.08528 0.00040 0.00241 -0.00262 -0.00000 2.08527 A10 2.22155 0.00110 0.00273 -0.00034 0.00240 2.22395 A11 2.05726 -0.00050 -0.00154 0.00075 -0.00079 2.05648 A12 2.00437 -0.00061 -0.00120 -0.00042 -0.00162 2.00275 A13 2.07375 -0.00061 -0.00197 0.00108 -0.00089 2.07287 A14 2.15185 0.00094 0.00201 -0.00019 0.00182 2.15367 A15 2.05758 -0.00033 -0.00004 -0.00089 -0.00093 2.05665 A16 2.11654 0.00022 -0.00006 0.00079 0.00074 2.11728 A17 2.07748 -0.00012 -0.00057 0.00037 -0.00021 2.07727 A18 2.08916 -0.00009 0.00063 -0.00116 -0.00053 2.08863 A19 2.09560 0.00002 0.00001 -0.00002 -0.00001 2.09560 A20 2.09039 -0.00004 0.00126 -0.00208 -0.00082 2.08957 A21 2.09719 0.00002 -0.00127 0.00210 0.00083 2.09802 A22 2.08446 -0.00008 0.00007 -0.00049 -0.00042 2.08404 A23 2.10006 0.00006 -0.00137 0.00228 0.00091 2.10097 A24 2.09867 0.00002 0.00130 -0.00180 -0.00050 2.09817 A25 2.10205 0.00008 -0.00011 0.00045 0.00034 2.10239 A26 2.09390 -0.00002 0.00067 -0.00090 -0.00022 2.09367 A27 2.08724 -0.00005 -0.00057 0.00045 -0.00012 2.08712 A28 2.11013 0.00010 0.00011 0.00015 0.00026 2.11039 A29 2.09096 0.00024 0.00089 -0.00005 0.00084 2.09179 A30 2.08208 -0.00034 -0.00102 -0.00011 -0.00112 2.08096 A31 2.15218 0.00070 0.00224 -0.00096 0.00128 2.15346 A32 2.07351 -0.00044 -0.00192 0.00132 -0.00060 2.07291 A33 2.05749 -0.00026 -0.00033 -0.00035 -0.00068 2.05681 A34 2.11013 0.00008 0.00017 0.00002 0.00019 2.11032 A35 2.09113 0.00018 0.00121 -0.00066 0.00055 2.09168 A36 2.08190 -0.00026 -0.00139 0.00062 -0.00076 2.08114 A37 2.10207 0.00007 0.00003 0.00026 0.00029 2.10236 A38 2.08727 -0.00006 -0.00043 0.00020 -0.00023 2.08704 A39 2.09384 -0.00001 0.00040 -0.00047 -0.00007 2.09377 A40 2.08444 -0.00007 -0.00002 -0.00034 -0.00036 2.08407 A41 2.09861 0.00002 0.00104 -0.00139 -0.00035 2.09827 A42 2.10014 0.00004 -0.00102 0.00172 0.00070 2.10084 A43 2.09560 0.00001 -0.00004 0.00003 -0.00001 2.09559 A44 2.09726 0.00002 -0.00087 0.00150 0.00063 2.09789 A45 2.09032 -0.00003 0.00091 -0.00153 -0.00062 2.08971 A46 2.11663 0.00017 0.00019 0.00036 0.00054 2.11717 A47 2.07739 -0.00009 -0.00081 0.00081 -0.00000 2.07739 A48 2.08916 -0.00008 0.00063 -0.00117 -0.00055 2.08862 D1 -3.09677 -0.00126 -0.01381 0.01333 -0.00043 -3.09720 D2 -0.05380 0.00122 0.00814 -0.00831 -0.00022 -0.05402 D3 0.04528 -0.00129 -0.01749 0.01091 -0.00654 0.03874 D4 3.08825 0.00120 0.00446 -0.01073 -0.00632 3.08192 D5 -0.08212 -0.00007 -0.01082 -0.04397 -0.05478 -0.13689 D6 3.05789 -0.00006 -0.01020 -0.04322 -0.05341 3.00448 D7 3.05903 -0.00005 -0.00723 -0.04160 -0.04883 3.01020 D8 -0.08415 -0.00004 -0.00661 -0.04085 -0.04747 -0.13161 D9 1.88496 0.00485 -0.00000 0.00000 -0.00000 1.88496 D10 -1.16105 0.00239 -0.02045 0.01964 -0.00082 -1.16188 D11 -1.16066 0.00241 -0.02147 0.02132 -0.00019 -1.16085 D12 2.07651 -0.00005 -0.04192 0.04095 -0.00101 2.07550 D13 -3.09545 -0.00128 -0.01331 0.01118 -0.00209 -3.09754 D14 0.04813 -0.00128 -0.01908 0.01186 -0.00718 0.04095 D15 -0.05206 0.00122 0.00760 -0.00882 -0.00125 -0.05332 D16 3.09152 0.00121 0.00182 -0.00813 -0.00635 3.08517 D17 3.08722 -0.00007 -0.03115 -0.03227 -0.06342 3.02380 D18 -0.05164 -0.00009 -0.03281 -0.03261 -0.06541 -0.11705 D19 -0.05631 -0.00007 -0.02552 -0.03294 -0.05846 -0.11477 D20 3.08802 -0.00009 -0.02718 -0.03327 -0.06045 3.02757 D21 -3.13535 -0.00002 0.00052 0.00166 0.00217 -3.13318 D22 0.00315 0.00001 -0.00006 0.00191 0.00184 0.00499 D23 0.00365 -0.00000 0.00209 0.00197 0.00406 0.00771 D24 -3.14103 0.00003 0.00151 0.00222 0.00373 -3.13730 D25 3.13644 -0.00001 -0.00064 -0.00274 -0.00338 3.13306 D26 -0.01112 -0.00001 -0.00289 -0.00411 -0.00700 -0.01813 D27 -0.00244 -0.00002 -0.00228 -0.00307 -0.00535 -0.00779 D28 3.13318 -0.00003 -0.00454 -0.00444 -0.00898 3.12420 D29 -0.00278 0.00003 -0.00076 0.00107 0.00031 -0.00248 D30 3.14017 0.00002 -0.00044 0.00044 -0.00000 3.14016 D31 -3.14127 0.00001 -0.00017 0.00082 0.00064 -3.14063 D32 0.00168 -0.00001 0.00015 0.00018 0.00033 0.00201 D33 0.00061 -0.00004 -0.00043 -0.00305 -0.00348 -0.00287 D34 -3.13959 -0.00002 0.00024 -0.00036 -0.00012 -3.13970 D35 3.14084 -0.00003 -0.00075 -0.00242 -0.00317 3.13767 D36 0.00064 -0.00000 -0.00008 0.00027 0.00019 0.00084 D37 0.00057 0.00002 0.00023 0.00196 0.00219 0.00276 D38 -3.13867 0.00002 0.00150 0.00260 0.00410 -3.13458 D39 3.14077 -0.00001 -0.00044 -0.00072 -0.00116 3.13961 D40 0.00153 -0.00000 0.00082 -0.00009 0.00074 0.00227 D41 0.00038 0.00002 0.00116 0.00114 0.00231 0.00268 D42 -3.13528 0.00002 0.00340 0.00251 0.00591 -3.12937 D43 3.13963 0.00001 -0.00010 0.00051 0.00041 3.14004 D44 0.00398 0.00001 0.00214 0.00187 0.00401 0.00799 D45 3.13577 -0.00002 -0.00022 -0.00383 -0.00404 3.13172 D46 -0.01403 -0.00002 -0.00100 -0.00588 -0.00688 -0.02091 D47 -0.00425 -0.00003 -0.00083 -0.00457 -0.00540 -0.00965 D48 3.12914 -0.00003 -0.00161 -0.00663 -0.00824 3.12090 D49 -3.13458 -0.00001 -0.00036 0.00341 0.00305 -3.13153 D50 0.00342 0.00001 0.00018 0.00147 0.00165 0.00507 D51 0.00551 0.00000 0.00022 0.00412 0.00434 0.00986 D52 -3.13967 0.00002 0.00076 0.00218 0.00294 -3.13673 D53 0.00095 0.00002 0.00038 0.00217 0.00256 0.00351 D54 3.13949 0.00001 0.00028 -0.00008 0.00020 3.13969 D55 -3.13249 0.00002 0.00115 0.00422 0.00538 -3.12711 D56 0.00606 0.00001 0.00105 0.00196 0.00301 0.00907 D57 0.00125 0.00001 0.00068 0.00082 0.00150 0.00275 D58 3.14062 -0.00002 0.00016 -0.00186 -0.00170 3.13892 D59 -3.13728 0.00003 0.00079 0.00309 0.00388 -3.13341 D60 0.00209 -0.00000 0.00027 0.00041 0.00068 0.00276 D61 -0.00002 -0.00004 -0.00128 -0.00128 -0.00256 -0.00258 D62 3.13976 -0.00002 -0.00068 -0.00157 -0.00224 3.13751 D63 -3.13939 -0.00001 -0.00076 0.00141 0.00065 -3.13874 D64 0.00039 0.00001 -0.00016 0.00112 0.00096 0.00135 D65 -0.00345 0.00003 0.00083 -0.00125 -0.00042 -0.00387 D66 -3.14142 0.00002 0.00029 0.00070 0.00098 -3.14044 D67 3.13995 0.00001 0.00023 -0.00097 -0.00074 3.13922 D68 0.00198 -0.00001 -0.00031 0.00098 0.00067 0.00265 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.214984 0.001800 NO RMS Displacement 0.065783 0.001200 NO Predicted change in Energy=-2.218318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318839 -0.574669 0.114467 2 6 0 0.152036 0.159205 1.138013 3 6 0 1.404206 -0.149687 1.863751 4 6 0 2.531909 0.573562 1.749012 5 6 0 3.829630 0.312284 2.388155 6 6 0 4.932816 1.107368 2.029763 7 6 0 6.189948 0.899336 2.595204 8 6 0 6.373294 -0.111564 3.538891 9 6 0 5.286001 -0.907940 3.912089 10 6 0 4.031759 -0.698993 3.346907 11 1 0 3.198579 -1.321735 3.659761 12 1 0 5.417265 -1.693902 4.651418 13 1 0 7.350596 -0.276956 3.984108 14 1 0 7.025145 1.528352 2.298366 15 1 0 4.797374 1.896887 1.293858 16 1 0 2.506545 1.458576 1.112199 17 6 0 -1.519056 -0.313946 -0.692918 18 6 0 -2.453139 0.694868 -0.389041 19 6 0 -3.566830 0.904635 -1.196473 20 6 0 -3.781982 0.110849 -2.327569 21 6 0 -2.870715 -0.898270 -2.639670 22 6 0 -1.755548 -1.107335 -1.829675 23 1 0 -1.048583 -1.895318 -2.079704 24 1 0 -3.027357 -1.525276 -3.513550 25 1 0 -4.654251 0.276353 -2.954030 26 1 0 -4.275128 1.688464 -0.940569 27 1 0 -2.312540 1.314051 0.492309 28 1 0 0.238667 -1.467388 -0.171247 29 1 0 -0.352971 1.087221 1.409759 30 1 0 1.413510 -1.069034 2.450916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344597 0.000000 3 C 2.491884 1.479878 0.000000 4 C 3.480939 2.491749 1.344608 0.000000 5 C 4.813121 3.887286 2.524104 1.469983 0.000000 6 C 5.837593 4.954805 3.749512 2.475505 1.406280 7 C 7.119765 6.255205 4.953666 3.768742 2.441025 8 C 7.531652 6.673948 5.243986 4.292936 2.823839 9 C 6.778438 5.932276 4.454096 3.802469 2.435639 10 C 5.421423 4.546204 3.066843 2.534208 1.408099 11 H 5.049698 4.223011 2.796270 2.772645 2.164538 12 H 7.398614 6.595503 5.124484 4.678742 3.415805 13 H 8.595521 7.753048 6.314401 5.379477 3.910431 14 H 7.945200 7.103563 5.882148 4.626292 3.420263 15 H 5.803033 4.962157 4.003354 2.662834 2.155222 16 H 3.621098 2.689377 2.089616 1.090607 2.166242 17 C 1.469820 2.523634 3.887030 4.812590 6.204323 18 C 2.533867 3.066882 4.546147 5.425559 6.879853 19 C 3.802151 4.453701 5.931927 6.780864 8.240635 20 C 4.292649 5.243004 6.673199 7.529797 8.956298 21 C 3.768562 4.952389 6.254288 7.114434 8.463988 22 C 2.475390 3.748355 4.954041 5.832213 7.141402 23 H 2.662898 4.002030 4.961273 5.794338 6.973681 24 H 4.626255 5.880735 7.102560 7.937577 9.231740 25 H 5.379193 6.313393 7.752253 8.593477 10.025791 26 H 4.678364 5.124345 6.595289 7.403554 8.869125 27 H 2.772160 2.797273 4.223456 5.059281 6.505692 28 H 1.090592 2.089849 2.689988 3.621027 4.755291 29 H 2.107327 1.090913 2.196297 2.949826 4.364852 30 H 2.950326 2.196271 1.090893 2.107513 2.783813 6 7 8 9 10 6 C 0.000000 7 C 1.394052 0.000000 8 C 2.416244 1.395020 0.000000 9 C 2.780172 2.411961 1.398463 0.000000 10 C 2.410334 2.788816 2.421718 1.391478 0.000000 11 H 3.400737 3.874884 3.399697 2.142948 1.086220 12 H 3.867154 3.398520 2.157661 1.087002 2.147375 13 H 3.403156 2.158662 1.086596 2.160065 3.405704 14 H 2.151096 1.086889 2.157113 3.400624 3.875676 15 H 1.087769 2.151248 3.399642 3.867938 3.397023 16 H 2.617645 4.009927 4.827621 4.600561 3.460535 17 C 7.145613 8.468326 8.957587 8.238187 6.876045 18 C 7.782873 9.146064 9.694581 8.997944 7.612756 19 C 9.093607 10.467644 11.057233 10.380532 8.997359 20 C 9.794239 11.148758 11.730066 11.054392 9.690721 21 C 9.312426 10.617481 11.146534 10.462201 9.139089 22 C 8.033330 9.313280 9.792401 9.087960 7.775388 23 H 7.853723 9.058763 9.478113 8.775160 7.529221 24 H 10.051044 11.320527 11.836712 11.163921 9.878245 25 H 10.837004 12.197490 12.802939 12.138976 10.774965 26 H 9.692615 11.074395 11.691644 11.031989 9.648148 27 H 7.409567 8.768493 9.314385 8.623802 7.242321 28 H 5.788683 6.976560 7.296371 6.516302 5.230238 29 H 5.322063 6.652095 7.156320 6.483851 5.115560 30 H 4.159280 5.168139 5.167194 4.142120 2.791945 11 12 13 14 15 11 H 0.000000 12 H 2.458548 0.000000 13 H 4.293717 2.488133 0.000000 14 H 4.961754 4.301750 2.491341 0.000000 15 H 4.302694 4.954921 4.299067 2.471399 0.000000 16 H 3.833943 5.562057 5.892772 4.672216 2.339448 17 C 6.497503 8.864466 10.027296 9.238247 6.980857 18 C 7.238881 9.646539 10.778779 9.887098 7.539691 19 C 8.620353 11.030149 12.141860 11.171072 8.783293 20 C 9.307452 11.687153 12.803201 11.840717 9.482090 21 C 8.757767 11.067231 12.195723 11.322576 9.060085 22 C 7.397516 9.684930 10.835656 10.054259 7.856373 23 H 7.163019 9.335724 10.484994 9.801739 7.741896 24 H 9.500532 11.747629 12.863712 12.006490 9.800449 25 H 10.390528 12.773417 13.876608 12.867146 10.488275 26 H 9.277965 11.689876 12.777823 11.756381 9.345930 27 H 6.881320 9.278786 10.397123 9.513156 7.178654 28 H 4.843441 7.080063 8.322478 7.818550 5.852068 29 H 4.845522 7.179040 8.236090 7.444515 5.214887 30 H 2.170630 4.611152 6.182803 6.185478 4.646075 16 17 18 19 20 16 H 0.000000 17 C 4.754550 0.000000 18 C 5.237885 1.408033 0.000000 19 C 6.520943 2.435545 1.391494 0.000000 20 C 7.293418 2.823715 2.421734 1.398486 0.000000 21 C 6.967508 2.440954 2.788869 2.412024 1.395040 22 C 5.779615 1.406275 2.410394 2.780236 2.416259 23 H 5.837446 2.155286 3.397085 3.867997 3.399650 24 H 7.805447 3.420271 3.875735 3.400638 2.157062 25 H 8.319187 3.910310 3.405763 2.160146 1.086599 26 H 7.089273 3.415685 2.147337 1.086996 2.157737 27 H 4.860940 2.164429 1.086247 2.143093 3.399804 28 H 3.918133 2.166139 3.459567 4.599933 4.827647 29 H 2.898841 2.782854 2.792907 4.141820 5.165176 30 H 3.061977 4.365066 5.111525 6.480941 7.156758 21 22 23 24 25 21 C 0.000000 22 C 1.394058 0.000000 23 H 2.151240 1.087764 0.000000 24 H 1.086895 2.151188 2.471517 0.000000 25 H 2.158602 3.403123 4.299005 2.491127 0.000000 26 H 3.398604 3.867206 4.954969 4.301777 2.488337 27 H 3.874947 3.400729 4.302660 4.961818 4.293912 28 H 4.010643 2.618570 2.341440 4.673462 5.892806 29 H 5.165180 4.156589 4.642819 6.181946 6.180710 30 H 6.655660 5.326148 5.222180 7.450122 8.236579 26 27 28 29 30 26 H 0.000000 27 H 2.458673 0.000000 28 H 5.561079 3.832149 0.000000 29 H 4.611817 2.175564 3.061967 0.000000 30 H 7.174020 4.837219 2.900807 2.975550 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3248361 0.1449435 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 869.0661977699 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000073 0.000372 0.000206 Rot= 1.000000 -0.000072 0.000035 0.000096 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102264363 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002167306 -0.002600711 0.003084307 2 6 0.002561291 0.005348785 -0.002977061 3 6 0.001273151 -0.005400688 -0.003629878 4 6 -0.001526492 0.002659226 0.003462947 5 6 0.000074693 -0.000079204 0.000104900 6 6 -0.000020316 0.000056395 0.000013328 7 6 -0.000031714 -0.000005469 -0.000066144 8 6 -0.000086158 -0.000031481 0.000084559 9 6 0.000072750 0.000009255 -0.000045119 10 6 -0.000015561 0.000018189 -0.000068963 11 1 0.000018124 0.000021119 0.000025214 12 1 -0.000027453 0.000005145 0.000000673 13 1 0.000018605 0.000039434 -0.000029584 14 1 0.000025654 -0.000031394 0.000020346 15 1 -0.000012707 -0.000022104 0.000004255 16 1 0.000007016 -0.000060408 -0.000009144 17 6 -0.000205961 0.000029154 -0.000029380 18 6 0.000077802 0.000014483 -0.000018328 19 6 -0.000045146 -0.000054926 -0.000092220 20 6 -0.000011936 0.000068601 0.000126834 21 6 0.000044612 -0.000021976 0.000035985 22 6 0.000007935 0.000003661 -0.000058973 23 1 -0.000000830 0.000016671 0.000026490 24 1 -0.000024179 0.000019386 0.000000250 25 1 0.000022861 -0.000018291 -0.000031259 26 1 0.000005942 -0.000001521 0.000012175 27 1 -0.000007012 -0.000017939 -0.000017788 28 1 0.000027408 0.000047818 0.000021769 29 1 -0.000056259 0.000004455 0.000017517 30 1 0.000001188 -0.000015661 0.000032292 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400688 RMS 0.001204352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004771892 RMS 0.000562000 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 10 out of 31 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 2 3 4 5 DE= -2.59D-05 DEPred=-2.22D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.1550D+00 4.8994D-01 Trust test= 1.17D+00 RLast= 1.63D-01 DXMaxT set to 6.87D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00047 0.00090 0.00716 0.01577 0.01612 Eigenvalues --- 0.01745 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01771 0.01771 0.01778 0.01817 Eigenvalues --- 0.01905 0.02062 0.02229 0.02292 0.02404 Eigenvalues --- 0.02425 0.02639 0.02672 0.02788 0.02816 Eigenvalues --- 0.03182 0.11866 0.12730 0.14317 0.15129 Eigenvalues --- 0.15836 0.15897 0.15972 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16036 0.16060 0.16084 Eigenvalues --- 0.17125 0.20229 0.21330 0.21862 0.22000 Eigenvalues --- 0.22011 0.22308 0.22609 0.22787 0.23698 Eigenvalues --- 0.25376 0.26126 0.30882 0.32023 0.33918 Eigenvalues --- 0.34729 0.34805 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34820 0.34836 Eigenvalues --- 0.34858 0.35095 0.35248 0.35381 0.36325 Eigenvalues --- 0.38234 0.38366 0.39272 0.40637 0.41747 Eigenvalues --- 0.41787 0.41811 0.42096 0.42530 0.43660 Eigenvalues --- 0.49751 0.63045 0.650841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.25318384D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.16855 0.23242 0.57935 0.01969 Iteration 1 RMS(Cart)= 0.00806797 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54092 -0.00016 -0.00047 0.00021 -0.00026 2.54065 R2 2.77756 0.00014 0.00065 -0.00023 0.00042 2.77798 R3 2.06092 -0.00003 -0.00023 0.00015 -0.00008 2.06084 R4 2.79657 0.00035 0.00264 -0.00146 0.00118 2.79774 R5 2.06153 0.00003 -0.00007 0.00011 0.00004 2.06157 R6 2.54094 -0.00017 -0.00058 0.00028 -0.00030 2.54064 R7 2.06149 0.00003 0.00005 0.00002 0.00007 2.06156 R8 2.77786 0.00004 0.00040 -0.00023 0.00017 2.77803 R9 2.06095 -0.00004 -0.00029 0.00018 -0.00011 2.06084 R10 2.65748 -0.00003 0.00023 -0.00021 0.00001 2.65749 R11 2.66092 -0.00006 -0.00072 0.00044 -0.00028 2.66065 R12 2.63438 -0.00003 -0.00035 0.00021 -0.00014 2.63423 R13 2.05559 -0.00002 -0.00015 0.00010 -0.00005 2.05553 R14 2.63620 -0.00001 0.00038 -0.00026 0.00012 2.63633 R15 2.05392 -0.00000 -0.00005 0.00004 -0.00001 2.05391 R16 2.64271 -0.00006 -0.00065 0.00042 -0.00024 2.64248 R17 2.05337 -0.00000 0.00003 -0.00003 0.00001 2.05337 R18 2.62951 -0.00001 0.00037 -0.00027 0.00010 2.62961 R19 2.05414 -0.00001 -0.00006 0.00004 -0.00002 2.05412 R20 2.05266 -0.00002 -0.00012 0.00008 -0.00004 2.05262 R21 2.66080 -0.00004 -0.00048 0.00029 -0.00018 2.66061 R22 2.65748 -0.00002 0.00013 -0.00011 0.00002 2.65749 R23 2.62954 0.00001 0.00022 -0.00013 0.00009 2.62963 R24 2.05271 -0.00003 -0.00023 0.00016 -0.00007 2.05264 R25 2.64276 -0.00010 -0.00066 0.00039 -0.00027 2.64249 R26 2.05413 -0.00000 -0.00004 0.00003 -0.00001 2.05412 R27 2.63624 0.00000 0.00023 -0.00014 0.00009 2.63633 R28 2.05338 -0.00000 0.00002 -0.00001 0.00000 2.05338 R29 2.63439 -0.00004 -0.00040 0.00026 -0.00013 2.63426 R30 2.05393 -0.00001 -0.00007 0.00005 -0.00002 2.05391 R31 2.05558 -0.00002 -0.00014 0.00009 -0.00005 2.05552 A1 2.22345 -0.00002 0.00177 -0.00153 0.00024 2.22369 A2 2.05689 -0.00003 -0.00201 0.00161 -0.00040 2.05649 A3 2.00283 0.00005 0.00024 -0.00008 0.00016 2.00300 A4 2.16000 0.00001 -0.00255 0.00220 -0.00033 2.15967 A5 2.08496 0.00019 0.00314 -0.00250 0.00066 2.08562 A6 2.03431 -0.00000 -0.00031 0.00035 0.00006 2.03437 A7 2.15978 -0.00000 -0.00151 0.00137 -0.00012 2.15966 A8 2.03429 -0.00002 -0.00045 0.00040 -0.00003 2.03426 A9 2.08527 0.00021 0.00214 -0.00172 0.00044 2.08571 A10 2.22395 0.00005 0.00054 -0.00052 0.00002 2.22397 A11 2.05648 -0.00003 -0.00086 0.00078 -0.00008 2.05640 A12 2.00275 -0.00002 0.00031 -0.00026 0.00005 2.00280 A13 2.07287 -0.00009 -0.00078 0.00050 -0.00028 2.07259 A14 2.15367 0.00006 0.00026 -0.00021 0.00005 2.15372 A15 2.05665 0.00003 0.00052 -0.00029 0.00023 2.05688 A16 2.11728 -0.00002 -0.00047 0.00027 -0.00020 2.11708 A17 2.07727 -0.00001 -0.00031 0.00024 -0.00007 2.07720 A18 2.08863 0.00003 0.00077 -0.00051 0.00026 2.08890 A19 2.09560 0.00000 -0.00002 0.00003 0.00001 2.09560 A20 2.08957 0.00004 0.00153 -0.00108 0.00045 2.09002 A21 2.09802 -0.00004 -0.00151 0.00105 -0.00045 2.09756 A22 2.08404 0.00001 0.00031 -0.00020 0.00011 2.08415 A23 2.10097 -0.00006 -0.00156 0.00104 -0.00052 2.10044 A24 2.09817 0.00005 0.00125 -0.00083 0.00041 2.09858 A25 2.10239 -0.00001 -0.00025 0.00015 -0.00010 2.10229 A26 2.09367 0.00003 0.00052 -0.00028 0.00024 2.09391 A27 2.08712 -0.00002 -0.00027 0.00013 -0.00014 2.08698 A28 2.11039 -0.00000 -0.00010 0.00005 -0.00005 2.11035 A29 2.09179 0.00002 0.00006 -0.00001 0.00005 2.09184 A30 2.08096 -0.00001 0.00003 -0.00004 -0.00001 2.08095 A31 2.15346 0.00000 0.00062 -0.00055 0.00007 2.15353 A32 2.07291 -0.00001 -0.00087 0.00068 -0.00019 2.07272 A33 2.05681 0.00001 0.00025 -0.00013 0.00012 2.05693 A34 2.11032 0.00001 -0.00003 0.00004 0.00000 2.11033 A35 2.09168 -0.00000 0.00043 -0.00035 0.00008 2.09176 A36 2.08114 -0.00000 -0.00039 0.00031 -0.00008 2.08106 A37 2.10236 -0.00001 -0.00017 0.00009 -0.00009 2.10228 A38 2.08704 -0.00001 -0.00008 0.00002 -0.00006 2.08698 A39 2.09377 0.00002 0.00026 -0.00011 0.00015 2.09392 A40 2.08407 0.00001 0.00024 -0.00015 0.00009 2.08416 A41 2.09827 0.00003 0.00094 -0.00062 0.00031 2.09858 A42 2.10084 -0.00005 -0.00118 0.00078 -0.00040 2.10044 A43 2.09559 0.00001 -0.00003 0.00005 0.00002 2.09560 A44 2.09789 -0.00004 -0.00107 0.00073 -0.00034 2.09756 A45 2.08971 0.00002 0.00110 -0.00078 0.00032 2.09002 A46 2.11717 -0.00003 -0.00024 0.00011 -0.00013 2.11704 A47 2.07739 -0.00001 -0.00058 0.00043 -0.00015 2.07724 A48 2.08862 0.00004 0.00082 -0.00054 0.00028 2.08890 D1 -3.09720 -0.00125 -0.00414 0.00131 -0.00282 -3.10003 D2 -0.05402 0.00119 0.00019 0.00194 0.00212 -0.05190 D3 0.03874 -0.00124 -0.00273 0.00118 -0.00154 0.03720 D4 3.08192 0.00120 0.00160 0.00181 0.00340 3.08533 D5 -0.13689 0.00001 0.01667 0.00036 0.01703 -0.11986 D6 3.00448 0.00001 0.01620 0.00044 0.01664 3.02111 D7 3.01020 0.00001 0.01530 0.00049 0.01578 3.02598 D8 -0.13161 0.00000 0.01482 0.00056 0.01539 -0.11622 D9 1.88496 0.00477 -0.00000 0.00000 -0.00000 1.88496 D10 -1.16188 0.00240 -0.00311 -0.00055 -0.00367 -1.16554 D11 -1.16085 0.00238 -0.00439 -0.00045 -0.00485 -1.16570 D12 2.07550 0.00001 -0.00750 -0.00101 -0.00851 2.06699 D13 -3.09754 -0.00124 -0.00353 0.00103 -0.00249 -3.10002 D14 0.04095 -0.00125 -0.00502 0.00116 -0.00386 0.03709 D15 -0.05332 0.00119 -0.00046 0.00172 0.00126 -0.05206 D16 3.08517 0.00117 -0.00195 0.00184 -0.00012 3.08505 D17 3.02380 -0.00002 -0.00411 -0.00046 -0.00457 3.01923 D18 -0.11705 -0.00002 -0.00431 -0.00043 -0.00474 -0.12179 D19 -0.11477 -0.00000 -0.00265 -0.00058 -0.00323 -0.11800 D20 3.02757 -0.00000 -0.00285 -0.00055 -0.00340 3.02417 D21 -3.13318 0.00001 0.00087 -0.00062 0.00025 -3.13293 D22 0.00499 -0.00001 -0.00063 0.00031 -0.00033 0.00467 D23 0.00771 0.00001 0.00106 -0.00066 0.00041 0.00812 D24 -3.13730 -0.00001 -0.00044 0.00027 -0.00017 -3.13747 D25 3.13306 0.00000 -0.00006 0.00017 0.00011 3.13317 D26 -0.01813 -0.00001 -0.00112 0.00038 -0.00074 -0.01887 D27 -0.00779 0.00000 -0.00026 0.00021 -0.00006 -0.00785 D28 3.12420 -0.00001 -0.00132 0.00041 -0.00091 3.12330 D29 -0.00248 -0.00002 -0.00168 0.00090 -0.00078 -0.00326 D30 3.14016 -0.00001 -0.00098 0.00054 -0.00043 3.13973 D31 -3.14063 -0.00001 -0.00016 -0.00004 -0.00020 -3.14083 D32 0.00201 0.00000 0.00054 -0.00039 0.00015 0.00216 D33 -0.00287 0.00002 0.00145 -0.00067 0.00079 -0.00208 D34 -3.13970 0.00001 0.00103 -0.00067 0.00036 -3.13934 D35 3.13767 0.00001 0.00075 -0.00031 0.00044 3.13811 D36 0.00084 0.00000 0.00033 -0.00031 0.00002 0.00085 D37 0.00276 -0.00001 -0.00067 0.00022 -0.00044 0.00232 D38 -3.13458 -0.00000 0.00019 -0.00012 0.00006 -3.13451 D39 3.13961 -0.00000 -0.00025 0.00023 -0.00002 3.13958 D40 0.00227 0.00001 0.00060 -0.00012 0.00048 0.00275 D41 0.00268 -0.00000 0.00008 0.00000 0.00008 0.00276 D42 -3.12937 0.00002 0.00112 -0.00020 0.00093 -3.12845 D43 3.14004 -0.00001 -0.00077 0.00035 -0.00042 3.13962 D44 0.00799 0.00001 0.00028 0.00014 0.00042 0.00841 D45 3.13172 0.00001 0.00187 -0.00052 0.00136 3.13308 D46 -0.02091 -0.00000 0.00217 -0.00006 0.00211 -0.01880 D47 -0.00965 0.00002 0.00234 -0.00059 0.00175 -0.00790 D48 3.12090 0.00000 0.00264 -0.00013 0.00251 3.12341 D49 -3.13153 -0.00001 -0.00148 0.00019 -0.00130 -3.13283 D50 0.00507 0.00000 -0.00037 -0.00012 -0.00049 0.00458 D51 0.00986 -0.00002 -0.00193 0.00026 -0.00167 0.00818 D52 -3.13673 -0.00000 -0.00081 -0.00005 -0.00086 -3.13760 D53 0.00351 -0.00001 -0.00120 0.00048 -0.00073 0.00278 D54 3.13969 -0.00001 -0.00018 0.00009 -0.00009 3.13960 D55 -3.12711 0.00001 -0.00151 0.00003 -0.00148 -3.12859 D56 0.00907 0.00001 -0.00048 -0.00036 -0.00084 0.00823 D57 0.00275 -0.00000 -0.00042 -0.00001 -0.00043 0.00232 D58 3.13892 0.00001 0.00099 -0.00040 0.00059 3.13951 D59 -3.13341 -0.00000 -0.00145 0.00038 -0.00107 -3.13448 D60 0.00276 0.00001 -0.00004 -0.00001 -0.00005 0.00272 D61 -0.00258 0.00000 0.00083 -0.00032 0.00052 -0.00206 D62 3.13751 0.00000 0.00045 0.00024 0.00069 3.13821 D63 -3.13874 -0.00001 -0.00058 0.00007 -0.00051 -3.13925 D64 0.00135 -0.00001 -0.00096 0.00063 -0.00033 0.00102 D65 -0.00387 0.00001 0.00037 0.00019 0.00056 -0.00331 D66 -3.14044 -0.00001 -0.00075 0.00050 -0.00025 -3.14068 D67 3.13922 0.00000 0.00075 -0.00037 0.00039 3.13960 D68 0.00265 -0.00001 -0.00037 -0.00006 -0.00042 0.00222 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.028793 0.001800 NO RMS Displacement 0.008059 0.001200 NO Predicted change in Energy=-1.663124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314566 -0.572783 0.106454 2 6 0 0.153306 0.154808 1.135663 3 6 0 1.406890 -0.155752 1.859519 4 6 0 2.532015 0.572099 1.750580 5 6 0 3.829828 0.311848 2.390158 6 6 0 4.931728 1.109522 2.033547 7 6 0 6.188876 0.902499 2.599136 8 6 0 6.373247 -0.109278 3.541779 9 6 0 5.287275 -0.908123 3.913080 10 6 0 4.032988 -0.700443 3.347407 11 1 0 3.200517 -1.324537 3.659380 12 1 0 5.419173 -1.694747 4.651579 13 1 0 7.350757 -0.273249 3.987070 14 1 0 7.023563 1.532902 2.303833 15 1 0 4.795182 1.899730 1.298627 16 1 0 2.504684 1.459843 1.117761 17 6 0 -1.517311 -0.312161 -0.697603 18 6 0 -2.446605 0.701469 -0.395529 19 6 0 -3.563679 0.909683 -1.198761 20 6 0 -3.786404 0.110021 -2.324063 21 6 0 -2.879142 -0.903100 -2.635071 22 6 0 -1.760718 -1.110672 -1.829315 23 1 0 -1.056917 -1.901837 -2.078096 24 1 0 -3.041730 -1.534078 -3.504984 25 1 0 -4.660848 0.274368 -2.947791 26 1 0 -4.268212 1.697336 -0.944227 27 1 0 -2.299359 1.326258 0.480719 28 1 0 0.247251 -1.460391 -0.186484 29 1 0 -0.357335 1.076647 1.417793 30 1 0 1.417886 -1.077882 2.442341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344457 0.000000 3 C 2.492100 1.480502 0.000000 4 C 3.480938 2.492090 1.344449 0.000000 5 C 4.813925 3.887832 2.524056 1.470071 0.000000 6 C 5.836732 4.954896 3.749092 2.475382 1.406285 7 C 7.119318 6.255311 4.953214 3.768533 2.440830 8 C 7.532804 6.674339 5.243745 4.292753 2.823572 9 C 6.781112 5.933086 4.454275 3.802489 2.435523 10 C 5.424140 4.546999 3.067065 2.534193 1.407953 11 H 5.054129 4.224109 2.796901 2.772659 2.164420 12 H 7.402211 6.596353 5.124697 4.678682 3.415621 13 H 8.596864 7.753519 6.314257 5.379291 3.910167 14 H 7.944213 7.103816 5.881835 4.626362 3.420287 15 H 5.800356 4.961686 4.002516 2.662478 2.155161 16 H 3.619735 2.689316 2.089379 1.090549 2.166309 17 C 1.470043 2.523863 3.887710 4.813789 6.206090 18 C 2.534027 3.066419 4.546371 5.423023 6.877897 19 C 3.802371 4.453690 5.932519 6.780123 8.240248 20 C 4.292702 5.243379 6.674076 7.532506 8.959442 21 C 3.768570 4.953114 6.255392 7.119745 8.469906 22 C 2.475455 3.749135 4.955108 5.837372 7.147147 23 H 2.662654 4.002833 4.962254 5.801685 6.981831 24 H 4.626445 5.881853 7.104075 7.945034 9.240046 25 H 5.379242 6.313871 7.753236 8.596547 10.029291 26 H 4.678535 5.123979 6.595583 7.400759 8.866564 27 H 2.772333 2.795856 4.222999 5.052077 6.499378 28 H 1.090550 2.089441 2.689418 3.619859 4.755499 29 H 2.107618 1.090935 2.196911 2.951891 4.366090 30 H 2.951759 2.196837 1.090929 2.107666 2.784158 6 7 8 9 10 6 C 0.000000 7 C 1.393977 0.000000 8 C 2.416239 1.395084 0.000000 9 C 2.780278 2.411987 1.398339 0.000000 10 C 2.410380 2.788760 2.421583 1.391530 0.000000 11 H 3.400745 3.874803 3.399544 2.142971 1.086200 12 H 3.867249 3.398624 2.157689 1.086993 2.147327 13 H 3.402941 2.158404 1.086599 2.160207 3.405768 14 H 2.151297 1.086883 2.156890 3.400437 3.875617 15 H 1.087741 2.151320 3.399725 3.868017 3.396959 16 H 2.617620 4.009785 4.827399 4.600423 3.460328 17 C 7.146361 8.469310 8.959599 8.241115 6.878858 18 C 7.778607 9.142208 9.692754 8.998211 7.613150 19 C 9.091738 10.465965 11.056830 10.381461 8.998305 20 C 9.797632 11.152225 11.733486 11.057587 9.693571 21 C 9.319674 10.624786 11.153041 10.467506 9.143776 22 C 8.039887 9.319875 9.798612 9.093422 7.780344 23 H 7.863699 9.068755 9.487022 8.782393 7.535686 24 H 10.061808 11.331429 11.846042 11.171026 9.884424 25 H 10.841067 12.201618 12.806754 12.142281 10.777873 26 H 9.687702 11.069684 11.688830 11.031283 9.647662 27 H 7.399113 8.758847 9.308326 8.621518 7.240444 28 H 5.785958 6.974657 7.297484 6.520220 5.234282 29 H 5.324887 6.654231 7.156708 6.482854 5.114332 30 H 4.159199 5.168060 5.167451 4.142954 2.792913 11 12 13 14 15 11 H 0.000000 12 H 2.458445 0.000000 13 H 4.293842 2.488623 0.000000 14 H 4.961668 4.301592 2.490487 0.000000 15 H 4.302558 4.954988 4.298898 2.471979 0.000000 16 H 3.833638 5.561794 5.892450 4.672512 2.339358 17 C 6.501239 8.867926 10.029472 9.239015 6.980327 18 C 7.241338 9.648088 10.777085 9.882404 7.533225 19 C 8.622507 11.031825 12.141544 11.168986 8.779961 20 C 9.310027 11.690142 12.806781 11.844720 9.485282 21 C 8.761277 11.071766 12.202471 11.330950 9.067805 22 C 7.401713 9.689889 10.842074 10.061559 7.862974 23 H 7.167820 9.341903 10.494166 9.812894 7.752499 24 H 9.504613 11.753391 12.873397 12.019103 9.812386 25 H 10.392895 12.776332 13.880592 12.872021 10.492397 26 H 9.279376 11.690368 12.775028 11.750792 9.338976 27 H 6.883257 9.278916 10.391230 9.501753 7.164521 28 H 4.850866 7.085940 8.323921 7.815362 5.846336 29 H 4.842387 7.176771 8.236388 7.447878 5.219205 30 H 2.172509 4.612109 6.183250 6.185385 4.645469 16 17 18 19 20 16 H 0.000000 17 C 4.755206 0.000000 18 C 5.232632 1.407936 0.000000 19 C 6.518741 2.435505 1.391542 0.000000 20 C 7.296983 2.823542 2.421594 1.398345 0.000000 21 C 6.975158 2.440814 2.788777 2.412003 1.395086 22 C 5.786748 1.406284 2.410402 2.780306 2.416252 23 H 5.848025 2.155178 3.396979 3.868040 3.399731 24 H 7.816395 3.420281 3.875636 3.400451 2.156890 25 H 8.323396 3.910139 3.405779 2.160211 1.086600 26 H 7.083807 3.415605 2.147341 1.086992 2.157697 27 H 4.847937 2.164361 1.086210 2.143057 3.399608 28 H 3.914693 2.166415 3.460376 4.600559 4.827609 29 H 2.903104 2.783744 2.791763 4.141844 5.166658 30 H 3.061975 4.365886 5.114087 6.482595 7.156421 21 22 23 24 25 21 C 0.000000 22 C 1.393988 0.000000 23 H 2.151325 1.087736 0.000000 24 H 1.086884 2.151310 2.471991 0.000000 25 H 2.158402 3.402952 4.298902 2.490479 0.000000 26 H 3.398638 3.867275 4.955010 4.301601 2.488628 27 H 3.874833 3.400737 4.302533 4.961700 4.293924 28 H 4.010048 2.617849 2.339642 4.672822 5.892677 29 H 5.167650 4.159032 4.645645 6.185110 6.182410 30 H 6.653955 5.324626 5.218994 7.447615 8.236086 26 27 28 29 30 26 H 0.000000 27 H 2.458567 0.000000 28 H 5.561908 3.833509 0.000000 29 H 4.610786 2.170684 3.061991 0.000000 30 H 7.176517 4.842082 2.903002 2.973736 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3291213 0.1449018 0.1440792 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0231153037 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000373 -0.000053 -0.000583 Rot= 1.000000 0.000089 0.000056 0.000054 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102265682 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002228868 -0.002524255 0.002917654 2 6 0.002714011 0.005129917 -0.002639106 3 6 0.000931864 -0.005143448 -0.003657018 4 6 -0.001395908 0.002539221 0.003385603 5 6 0.000012985 0.000000058 0.000006406 6 6 -0.000011885 0.000001977 -0.000002564 7 6 0.000006618 -0.000009775 0.000016739 8 6 0.000004654 0.000001885 -0.000008065 9 6 0.000001789 -0.000003152 -0.000006142 10 6 0.000005177 0.000002875 -0.000001099 11 1 0.000000341 0.000002086 0.000007741 12 1 -0.000006819 0.000001241 0.000002215 13 1 0.000000073 0.000004158 -0.000000748 14 1 0.000000144 0.000000632 -0.000001928 15 1 -0.000000615 -0.000003273 -0.000000392 16 1 0.000003944 -0.000007787 0.000005158 17 6 -0.000016801 -0.000011385 -0.000008343 18 6 -0.000019257 -0.000000794 -0.000026698 19 6 0.000010786 -0.000002226 0.000009922 20 6 0.000005054 -0.000009424 -0.000004216 21 6 -0.000017936 0.000010904 0.000004974 22 6 0.000011959 0.000020587 0.000000475 23 1 -0.000001169 0.000000552 0.000003820 24 1 0.000000708 -0.000002539 0.000002163 25 1 0.000003723 -0.000000929 -0.000002723 26 1 0.000002478 0.000001033 0.000005194 27 1 -0.000029689 -0.000000075 -0.000012702 28 1 -0.000009897 0.000006910 -0.000000875 29 1 0.000011457 0.000000418 0.000001852 30 1 0.000011081 -0.000005393 0.000002704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143448 RMS 0.001159792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004640893 RMS 0.000545151 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 10 out of 31 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 2 3 4 5 6 DE= -1.32D-06 DEPred=-1.66D-06 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 1.1550D+00 1.0879D-01 Trust test= 7.93D-01 RLast= 3.63D-02 DXMaxT set to 6.87D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00068 0.00098 0.00669 0.01577 0.01613 Eigenvalues --- 0.01745 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01771 0.01772 0.01780 0.01816 Eigenvalues --- 0.01914 0.02062 0.02220 0.02291 0.02394 Eigenvalues --- 0.02427 0.02633 0.02672 0.02759 0.02791 Eigenvalues --- 0.03182 0.10515 0.12518 0.14330 0.14958 Eigenvalues --- 0.15832 0.15931 0.15973 0.15994 0.16000 Eigenvalues --- 0.16001 0.16001 0.16050 0.16083 0.16094 Eigenvalues --- 0.16887 0.20537 0.21466 0.21864 0.22000 Eigenvalues --- 0.22012 0.22352 0.22724 0.22808 0.23697 Eigenvalues --- 0.25612 0.26649 0.30785 0.32070 0.33623 Eigenvalues --- 0.34732 0.34805 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34819 0.34835 Eigenvalues --- 0.34857 0.35038 0.35106 0.35656 0.36232 Eigenvalues --- 0.38237 0.38360 0.39300 0.40717 0.41751 Eigenvalues --- 0.41794 0.41853 0.42241 0.42387 0.43708 Eigenvalues --- 0.49745 0.62941 0.650811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.93124274D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72966 0.25875 -0.08715 0.09052 0.00822 Iteration 1 RMS(Cart)= 0.00856758 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000144 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 2.54065 -0.00006 -0.00003 -0.00007 -0.00011 2.54055 R2 2.77798 0.00006 0.00001 0.00011 0.00011 2.77809 R3 2.06084 -0.00001 -0.00000 -0.00002 -0.00003 2.06082 R4 2.79774 0.00006 0.00007 0.00014 0.00021 2.79795 R5 2.06157 -0.00000 -0.00002 0.00003 0.00001 2.06158 R6 2.54064 -0.00006 -0.00003 -0.00008 -0.00011 2.54054 R7 2.06156 0.00001 -0.00003 0.00005 0.00003 2.06158 R8 2.77803 0.00002 0.00008 -0.00008 -0.00000 2.77803 R9 2.06084 -0.00001 -0.00000 -0.00002 -0.00002 2.06081 R10 2.65749 -0.00001 0.00003 -0.00006 -0.00003 2.65746 R11 2.66065 0.00000 0.00003 -0.00004 -0.00002 2.66063 R12 2.63423 0.00001 -0.00000 0.00003 0.00003 2.63426 R13 2.05553 -0.00000 0.00000 -0.00000 -0.00000 2.05553 R14 2.63633 -0.00001 -0.00002 -0.00001 -0.00002 2.63630 R15 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R16 2.64248 0.00000 0.00000 0.00002 0.00002 2.64250 R17 2.05337 -0.00000 0.00000 -0.00000 -0.00000 2.05337 R18 2.62961 -0.00000 0.00000 -0.00001 -0.00001 2.62960 R19 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05262 0.00000 -0.00002 0.00004 0.00002 2.05264 R21 2.66061 0.00002 0.00002 -0.00000 0.00001 2.66063 R22 2.65749 -0.00001 0.00002 -0.00006 -0.00004 2.65745 R23 2.62963 -0.00002 -0.00001 -0.00002 -0.00002 2.62961 R24 2.05264 -0.00001 -0.00001 0.00000 -0.00001 2.05263 R25 2.64249 -0.00000 0.00001 -0.00001 0.00000 2.64249 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63633 -0.00002 -0.00002 -0.00002 -0.00004 2.63629 R28 2.05338 -0.00000 0.00000 -0.00000 -0.00000 2.05337 R29 2.63426 0.00000 -0.00000 0.00002 0.00002 2.63427 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 2.22369 0.00009 0.00041 -0.00033 0.00008 2.22377 A2 2.05649 -0.00004 -0.00022 0.00025 0.00004 2.05652 A3 2.00300 -0.00005 -0.00019 0.00008 -0.00012 2.00288 A4 2.15967 0.00003 -0.00017 0.00011 -0.00004 2.15963 A5 2.08562 0.00020 0.00026 -0.00033 -0.00006 2.08555 A6 2.03437 -0.00005 -0.00013 0.00023 0.00010 2.03447 A7 2.15966 0.00004 -0.00015 0.00004 -0.00009 2.15957 A8 2.03426 -0.00004 -0.00012 0.00031 0.00020 2.03446 A9 2.08571 0.00018 0.00024 -0.00036 -0.00011 2.08560 A10 2.22397 0.00001 0.00039 -0.00052 -0.00013 2.22385 A11 2.05640 0.00000 -0.00022 0.00033 0.00011 2.05651 A12 2.00280 -0.00001 -0.00017 0.00019 0.00002 2.00282 A13 2.07259 -0.00001 -0.00017 0.00023 0.00005 2.07264 A14 2.15372 0.00001 0.00026 -0.00034 -0.00008 2.15364 A15 2.05688 -0.00000 -0.00009 0.00011 0.00002 2.05690 A16 2.11708 0.00000 0.00006 -0.00008 -0.00001 2.11706 A17 2.07720 -0.00000 -0.00006 0.00009 0.00003 2.07723 A18 2.08890 0.00000 -0.00000 -0.00001 -0.00001 2.08888 A19 2.09560 0.00000 -0.00000 0.00001 0.00000 2.09561 A20 2.09002 -0.00000 0.00004 -0.00010 -0.00007 2.08995 A21 2.09756 0.00000 -0.00003 0.00010 0.00006 2.09763 A22 2.08415 -0.00000 -0.00003 0.00002 -0.00001 2.08414 A23 2.10044 -0.00000 -0.00001 0.00005 0.00003 2.10048 A24 2.09858 0.00001 0.00004 -0.00007 -0.00003 2.09856 A25 2.10229 0.00000 0.00003 -0.00002 0.00000 2.10229 A26 2.09391 0.00001 -0.00000 0.00002 0.00002 2.09394 A27 2.08698 -0.00001 -0.00003 -0.00000 -0.00003 2.08695 A28 2.11035 0.00000 0.00003 -0.00004 -0.00001 2.11033 A29 2.09184 0.00000 0.00010 -0.00011 -0.00001 2.09184 A30 2.08095 -0.00001 -0.00014 0.00015 0.00001 2.08096 A31 2.15353 0.00009 0.00026 -0.00014 0.00011 2.15365 A32 2.07272 -0.00006 -0.00018 0.00011 -0.00008 2.07265 A33 2.05693 -0.00003 -0.00008 0.00004 -0.00004 2.05689 A34 2.11033 0.00001 0.00002 -0.00000 0.00002 2.11034 A35 2.09176 0.00002 0.00013 -0.00006 0.00007 2.09182 A36 2.08106 -0.00003 -0.00015 0.00006 -0.00009 2.08097 A37 2.10228 0.00001 0.00003 -0.00002 0.00001 2.10229 A38 2.08698 -0.00001 -0.00003 -0.00001 -0.00004 2.08694 A39 2.09392 0.00000 -0.00000 0.00003 0.00003 2.09394 A40 2.08416 -0.00001 -0.00003 0.00001 -0.00002 2.08414 A41 2.09858 0.00001 0.00004 -0.00004 -0.00001 2.09857 A42 2.10044 0.00000 -0.00001 0.00003 0.00003 2.10046 A43 2.09560 0.00000 -0.00001 0.00002 0.00000 2.09561 A44 2.09756 0.00000 -0.00001 0.00007 0.00005 2.09761 A45 2.09002 -0.00000 0.00003 -0.00008 -0.00006 2.08997 A46 2.11704 0.00002 0.00006 -0.00004 0.00002 2.11707 A47 2.07724 -0.00001 -0.00006 0.00007 0.00001 2.07725 A48 2.08890 -0.00001 -0.00000 -0.00003 -0.00003 2.08886 D1 -3.10003 -0.00118 -0.00018 -0.00005 -0.00024 -3.10026 D2 -0.05190 0.00117 -0.00039 0.00009 -0.00030 -0.05220 D3 0.03720 -0.00118 -0.00107 0.00018 -0.00088 0.03632 D4 3.08533 0.00116 -0.00127 0.00033 -0.00095 3.08438 D5 -0.11986 -0.00001 -0.00834 0.00006 -0.00828 -0.12815 D6 3.02111 -0.00001 -0.00814 0.00003 -0.00812 3.01300 D7 3.02598 -0.00001 -0.00748 -0.00017 -0.00766 3.01833 D8 -0.11622 -0.00001 -0.00728 -0.00020 -0.00749 -0.12371 D9 1.88496 0.00464 0.00000 0.00000 0.00000 1.88496 D10 -1.16554 0.00235 0.00000 0.00008 0.00007 -1.16547 D11 -1.16570 0.00235 0.00018 -0.00011 0.00007 -1.16562 D12 2.06699 0.00006 0.00018 -0.00004 0.00015 2.06713 D13 -3.10002 -0.00118 -0.00035 0.00013 -0.00022 -3.10024 D14 0.03709 -0.00118 -0.00087 -0.00004 -0.00091 0.03618 D15 -0.05206 0.00117 -0.00037 0.00009 -0.00028 -0.05234 D16 3.08505 0.00116 -0.00089 -0.00008 -0.00097 3.08408 D17 3.01923 -0.00001 -0.00686 -0.00012 -0.00698 3.01225 D18 -0.12179 -0.00001 -0.00709 -0.00002 -0.00711 -0.12890 D19 -0.11800 -0.00001 -0.00635 0.00005 -0.00630 -0.12430 D20 3.02417 -0.00001 -0.00659 0.00015 -0.00643 3.01773 D21 -3.13293 0.00000 0.00030 0.00009 0.00039 -3.13254 D22 0.00467 -0.00000 0.00019 -0.00012 0.00008 0.00474 D23 0.00812 0.00000 0.00052 -0.00001 0.00051 0.00863 D24 -3.13747 -0.00000 0.00042 -0.00021 0.00020 -3.13727 D25 3.13317 -0.00000 -0.00042 0.00004 -0.00037 3.13280 D26 -0.01887 -0.00000 -0.00078 -0.00027 -0.00105 -0.01991 D27 -0.00785 -0.00000 -0.00065 0.00015 -0.00050 -0.00835 D28 3.12330 -0.00000 -0.00101 -0.00017 -0.00118 3.12212 D29 -0.00326 0.00000 -0.00001 -0.00021 -0.00022 -0.00348 D30 3.13973 -0.00000 -0.00003 -0.00014 -0.00017 3.13956 D31 -3.14083 0.00000 0.00010 -0.00000 0.00009 -3.14074 D32 0.00216 0.00000 0.00008 0.00007 0.00015 0.00230 D33 -0.00208 -0.00000 -0.00039 0.00029 -0.00010 -0.00218 D34 -3.13934 0.00000 0.00004 0.00018 0.00022 -3.13912 D35 3.13811 -0.00000 -0.00037 0.00022 -0.00015 3.13796 D36 0.00085 0.00000 0.00006 0.00011 0.00017 0.00102 D37 0.00232 0.00000 0.00026 -0.00015 0.00011 0.00243 D38 -3.13451 0.00000 0.00048 0.00008 0.00057 -3.13395 D39 3.13958 -0.00000 -0.00016 -0.00004 -0.00021 3.13938 D40 0.00275 0.00000 0.00005 0.00020 0.00025 0.00300 D41 0.00276 0.00000 0.00026 -0.00007 0.00020 0.00296 D42 -3.12845 0.00000 0.00062 0.00025 0.00087 -3.12758 D43 3.13962 -0.00000 0.00005 -0.00030 -0.00026 3.13936 D44 0.00841 0.00000 0.00040 0.00001 0.00042 0.00882 D45 3.13308 0.00000 -0.00054 0.00026 -0.00028 3.13280 D46 -0.01880 -0.00000 -0.00102 -0.00002 -0.00104 -0.01984 D47 -0.00790 0.00000 -0.00074 0.00029 -0.00045 -0.00835 D48 3.12341 -0.00000 -0.00122 0.00001 -0.00121 3.12220 D49 -3.13283 -0.00000 0.00046 -0.00022 0.00024 -3.13259 D50 0.00458 0.00000 0.00026 -0.00008 0.00018 0.00476 D51 0.00818 -0.00000 0.00065 -0.00025 0.00040 0.00858 D52 -3.13760 0.00000 0.00045 -0.00011 0.00034 -3.13725 D53 0.00278 -0.00000 0.00031 -0.00011 0.00020 0.00298 D54 3.13960 -0.00000 0.00003 -0.00021 -0.00018 3.13942 D55 -3.12859 0.00000 0.00079 0.00016 0.00095 -3.12764 D56 0.00823 0.00000 0.00051 0.00007 0.00057 0.00880 D57 0.00232 0.00000 0.00023 -0.00011 0.00012 0.00244 D58 3.13951 0.00000 -0.00020 0.00008 -0.00012 3.13939 D59 -3.13448 0.00000 0.00052 -0.00001 0.00050 -3.13397 D60 0.00272 0.00000 0.00009 0.00018 0.00026 0.00298 D61 -0.00206 -0.00000 -0.00032 0.00015 -0.00017 -0.00224 D62 3.13821 -0.00000 -0.00038 0.00015 -0.00023 3.13797 D63 -3.13925 -0.00000 0.00011 -0.00004 0.00007 -3.13918 D64 0.00102 -0.00000 0.00005 -0.00004 0.00001 0.00103 D65 -0.00331 0.00000 -0.00013 0.00003 -0.00009 -0.00340 D66 -3.14068 -0.00000 0.00007 -0.00011 -0.00004 -3.14072 D67 3.13960 0.00000 -0.00007 0.00004 -0.00003 3.13957 D68 0.00222 -0.00000 0.00013 -0.00010 0.00003 0.00225 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.023557 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-3.922890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314690 -0.572441 0.106835 2 6 0 0.153336 0.155357 1.135753 3 6 0 1.406975 -0.155301 1.859696 4 6 0 2.532161 0.572300 1.750405 5 6 0 3.829855 0.312037 2.390217 6 6 0 4.933980 1.103651 2.027114 7 6 0 6.191180 0.895882 2.592351 8 6 0 6.373285 -0.110367 3.541312 9 6 0 5.284980 -0.902867 3.919364 10 6 0 4.030664 -0.694463 3.354032 11 1 0 3.196216 -1.312965 3.671846 12 1 0 5.414973 -1.684782 4.663182 13 1 0 7.350763 -0.274771 3.986511 14 1 0 7.027620 1.521470 2.291810 15 1 0 4.799241 1.889478 1.287182 16 1 0 2.505271 1.459364 1.116636 17 6 0 -1.517575 -0.312069 -0.697201 18 6 0 -2.451979 0.695302 -0.389960 19 6 0 -3.568683 0.903759 -1.193621 20 6 0 -3.786085 0.110425 -2.324433 21 6 0 -2.873923 -0.896709 -2.640425 22 6 0 -1.755828 -1.104490 -1.834251 23 1 0 -1.048223 -1.891005 -2.086948 24 1 0 -3.032389 -1.522933 -3.514525 25 1 0 -4.660324 0.274871 -2.948419 26 1 0 -4.277273 1.686395 -0.934903 27 1 0 -2.309443 1.314502 0.491016 28 1 0 0.247363 -1.459788 -0.186391 29 1 0 -0.357119 1.077422 1.417505 30 1 0 1.418014 -1.077263 2.442809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344399 0.000000 3 C 2.492119 1.480612 0.000000 4 C 3.480850 2.492077 1.344393 0.000000 5 C 4.813874 3.887803 2.523926 1.470069 0.000000 6 C 5.834834 4.954628 3.748700 2.475405 1.406268 7 C 7.117591 6.255047 4.952816 3.768553 2.440818 8 C 7.532473 6.674210 5.243480 4.292739 2.823558 9 C 6.782393 5.933135 4.454212 3.802434 2.435502 10 C 5.425981 4.547155 3.067161 2.534130 1.407944 11 H 5.058076 4.224553 2.797401 2.772566 2.164417 12 H 7.404501 6.596490 5.124734 4.678599 3.415590 13 H 8.596491 7.753372 6.313971 5.379277 3.910153 14 H 7.941542 7.103415 5.881321 4.626358 3.420251 15 H 5.797116 4.961304 4.002045 2.662552 2.155161 16 H 3.619407 2.689312 2.089387 1.090536 2.166308 17 C 1.470102 2.523916 3.887839 4.813860 6.206179 18 C 2.534163 3.067085 4.547087 5.425675 6.880241 19 C 3.802476 4.454157 5.933087 6.782143 8.242111 20 C 4.292780 5.243467 6.674235 7.532455 8.959414 21 C 3.768590 4.952844 6.255147 7.117804 8.468121 22 C 2.475433 3.748739 4.954748 5.835087 7.145105 23 H 2.662587 4.002143 4.961518 5.797612 6.978112 24 H 4.626400 5.881377 7.103564 7.941896 9.237071 25 H 5.379317 6.313959 7.753395 8.596468 10.029235 26 H 4.678635 5.124646 6.596386 7.404086 8.869656 27 H 2.772578 2.797247 4.224378 5.057476 6.504067 28 H 1.090536 2.089401 2.689397 3.619512 4.755262 29 H 2.107535 1.090941 2.197081 2.951934 4.366089 30 H 2.951928 2.197079 1.090943 2.107559 2.783863 6 7 8 9 10 6 C 0.000000 7 C 1.393992 0.000000 8 C 2.416244 1.395072 0.000000 9 C 2.780274 2.411982 1.398352 0.000000 10 C 2.410374 2.788760 2.421594 1.391525 0.000000 11 H 3.400735 3.874806 3.399566 2.142984 1.086211 12 H 3.867243 3.398626 2.157716 1.086993 2.147305 13 H 3.402958 2.158412 1.086597 2.160202 3.405764 14 H 2.151271 1.086885 2.156920 3.400462 3.875619 15 H 1.087740 2.151324 3.399720 3.868012 3.396959 16 H 2.618039 4.010134 4.827488 4.600239 3.460020 17 C 7.144838 8.467893 8.959428 8.242358 6.880528 18 C 7.782119 9.145415 9.694807 8.999164 7.614038 19 C 9.094414 10.468456 11.058516 10.382382 8.999196 20 C 9.796019 11.150674 11.733223 11.058751 9.695069 21 C 9.314006 10.619390 11.150923 10.468934 9.145914 22 C 8.033651 9.314034 9.796297 9.094928 7.782666 23 H 7.853676 9.059334 9.482972 8.784171 7.538639 24 H 10.053444 11.323376 11.842588 11.172547 9.886868 25 H 10.839440 12.200038 12.806465 12.143417 10.779321 26 H 9.693313 11.074969 11.691845 11.031993 9.648070 27 H 7.407512 8.766496 9.312590 8.622387 7.240840 28 H 5.782318 6.971338 7.296823 6.522651 5.237718 29 H 5.326166 6.655332 7.156797 6.481830 5.112959 30 H 4.158269 5.167086 5.166847 4.142952 2.793350 11 12 13 14 15 11 H 0.000000 12 H 2.458431 0.000000 13 H 4.293847 2.488633 0.000000 14 H 4.961671 4.301638 2.490566 0.000000 15 H 4.302552 4.954981 4.298909 2.471918 0.000000 16 H 3.833055 5.561476 5.892555 4.672957 2.340167 17 C 6.504628 8.870077 10.029256 9.236688 6.977589 18 C 7.241098 9.648211 10.779067 9.886215 7.537841 19 C 8.622673 11.032170 12.143188 11.171904 8.783404 20 C 9.313105 11.692263 12.806474 11.842169 9.482437 21 C 8.767247 11.075628 12.200299 11.323210 9.059050 22 C 7.408326 9.694006 10.839728 10.053308 7.853414 23 H 7.177262 9.347710 10.490095 9.799885 7.737547 24 H 9.512283 11.758359 12.869860 12.007735 9.799764 25 H 10.395881 12.778432 13.880258 12.869423 10.489549 26 H 9.277463 11.689441 12.778017 11.757529 9.346765 27 H 6.879938 9.277354 10.395377 9.511385 7.176202 28 H 4.858321 7.090358 8.323201 7.810331 5.840256 29 H 4.839647 7.175043 8.236484 7.449561 5.221539 30 H 2.174417 4.612463 6.182598 6.184165 4.644321 16 17 18 19 20 16 H 0.000000 17 C 4.755131 0.000000 18 C 5.237170 1.407943 0.000000 19 C 6.522186 2.435511 1.391529 0.000000 20 C 7.296695 2.823565 2.421591 1.398348 0.000000 21 C 6.971537 2.440821 2.788751 2.411974 1.395066 22 C 5.782564 1.406264 2.410364 2.780273 2.416246 23 H 5.840826 2.155163 3.396952 3.868005 3.399708 24 H 7.810725 3.420258 3.875610 3.400447 2.156905 25 H 8.323067 3.910160 3.405769 2.160208 1.086598 26 H 7.089659 3.415596 2.147307 1.086993 2.157716 27 H 4.857351 2.164405 1.086206 2.142987 3.399562 28 H 3.913755 2.166378 3.460101 4.600334 4.827576 29 H 2.903391 2.783761 2.793095 4.142738 5.166719 30 H 3.061918 4.366104 5.113063 6.481915 7.156804 21 22 23 24 25 21 C 0.000000 22 C 1.393997 0.000000 23 H 2.151312 1.087735 0.000000 24 H 1.086885 2.151284 2.471916 0.000000 25 H 2.158399 3.402955 4.298887 2.490532 0.000000 26 H 3.398621 3.867241 4.954974 4.301625 2.488650 27 H 3.874792 3.400717 4.302540 4.961658 4.293854 28 H 4.010208 2.618101 2.340215 4.673033 5.892642 29 H 5.167039 4.158250 4.644392 6.184160 6.182471 30 H 6.655268 5.326091 5.221417 7.449465 8.236492 26 27 28 29 30 26 H 0.000000 27 H 2.458435 0.000000 28 H 5.561571 3.833122 0.000000 29 H 4.612188 2.173973 3.061913 0.000000 30 H 7.175168 4.839832 2.903350 2.974057 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3284995 0.1448496 0.1441376 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0189096511 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000021 0.000101 0.000038 Rot= 1.000000 -0.000008 -0.000005 0.000010 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102265993 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002267799 -0.002557602 0.002848373 2 6 0.002742031 0.005128382 -0.002563035 3 6 0.000843000 -0.005138105 -0.003659866 4 6 -0.001337472 0.002568734 0.003370098 5 6 0.000013551 -0.000008965 0.000007510 6 6 0.000008386 0.000001764 -0.000004795 7 6 -0.000007511 0.000004757 -0.000000645 8 6 -0.000007063 -0.000015174 0.000005759 9 6 0.000018245 0.000008640 0.000006091 10 6 -0.000011224 0.000000563 0.000004902 11 1 -0.000003225 0.000002345 -0.000008087 12 1 -0.000001204 -0.000001862 -0.000002301 13 1 0.000002816 0.000003950 -0.000004190 14 1 0.000003235 -0.000002547 0.000004090 15 1 -0.000002809 -0.000001251 0.000001485 16 1 -0.000004273 -0.000001076 -0.000000373 17 6 -0.000001637 0.000005460 0.000001413 18 6 0.000006804 -0.000005246 0.000005454 19 6 -0.000009499 -0.000006361 -0.000009754 20 6 -0.000002120 0.000012333 0.000006403 21 6 0.000005965 -0.000001959 0.000003092 22 6 -0.000006004 -0.000004442 -0.000007921 23 1 0.000001420 0.000001761 0.000002436 24 1 -0.000002808 0.000001207 0.000000171 25 1 0.000001611 -0.000003298 -0.000003140 26 1 0.000002299 0.000001247 0.000000750 27 1 0.000002421 0.000000196 -0.000000357 28 1 0.000005338 0.000002720 -0.000001749 29 1 0.000005440 0.000002590 -0.000000766 30 1 0.000002085 0.000001240 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.005138105 RMS 0.001156807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004633901 RMS 0.000544044 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 10 out of 31 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 2 3 4 5 6 7 DE= -3.12D-07 DEPred=-3.92D-07 R= 7.94D-01 Trust test= 7.94D-01 RLast= 2.11D-02 DXMaxT set to 6.87D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00080 0.00111 0.00722 0.01577 0.01613 Eigenvalues --- 0.01746 0.01753 0.01761 0.01765 0.01765 Eigenvalues --- 0.01766 0.01772 0.01773 0.01783 0.01816 Eigenvalues --- 0.01918 0.02070 0.02239 0.02289 0.02403 Eigenvalues --- 0.02427 0.02634 0.02672 0.02778 0.02790 Eigenvalues --- 0.03183 0.10812 0.12569 0.14313 0.15234 Eigenvalues --- 0.15845 0.15930 0.15974 0.15992 0.16000 Eigenvalues --- 0.16001 0.16001 0.16067 0.16086 0.16102 Eigenvalues --- 0.17036 0.20611 0.21535 0.21854 0.22000 Eigenvalues --- 0.22014 0.22385 0.22713 0.22878 0.23730 Eigenvalues --- 0.26097 0.26651 0.30731 0.32337 0.33592 Eigenvalues --- 0.34772 0.34808 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34818 0.34821 0.34844 Eigenvalues --- 0.34881 0.35056 0.35138 0.35742 0.36495 Eigenvalues --- 0.38238 0.38358 0.39359 0.40964 0.41753 Eigenvalues --- 0.41796 0.41860 0.42192 0.42636 0.43814 Eigenvalues --- 0.49728 0.62770 0.651061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.51094598D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84077 0.10292 0.04232 -0.00612 0.01829 RFO-DIIS coefs: 0.00183 Iteration 1 RMS(Cart)= 0.00041155 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000113 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 2.54055 -0.00001 0.00001 -0.00003 -0.00001 2.54053 R2 2.77809 0.00000 -0.00002 0.00003 0.00002 2.77811 R3 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06081 R4 2.79795 -0.00001 -0.00001 0.00001 0.00000 2.79795 R5 2.06158 -0.00000 -0.00001 0.00000 -0.00000 2.06158 R6 2.54054 -0.00000 0.00001 -0.00002 -0.00000 2.54053 R7 2.06158 -0.00000 -0.00001 -0.00000 -0.00001 2.06157 R8 2.77803 0.00002 0.00001 0.00005 0.00007 2.77809 R9 2.06081 -0.00000 0.00000 -0.00001 -0.00000 2.06081 R10 2.65746 0.00000 0.00001 -0.00001 0.00001 2.65747 R11 2.66063 -0.00000 0.00000 -0.00000 -0.00000 2.66062 R12 2.63426 0.00000 -0.00001 0.00000 -0.00000 2.63426 R13 2.05553 -0.00000 -0.00000 -0.00000 -0.00000 2.05553 R14 2.63630 0.00000 0.00000 0.00001 0.00001 2.63631 R15 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64250 -0.00001 -0.00001 -0.00002 -0.00002 2.64248 R17 2.05337 0.00000 0.00000 -0.00000 0.00000 2.05337 R18 2.62960 0.00001 0.00001 0.00002 0.00002 2.62962 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R20 2.05264 -0.00000 -0.00001 -0.00000 -0.00001 2.05263 R21 2.66063 -0.00001 -0.00000 -0.00001 -0.00001 2.66062 R22 2.65745 0.00000 0.00001 -0.00000 0.00001 2.65746 R23 2.62961 0.00001 0.00000 0.00001 0.00002 2.62962 R24 2.05263 0.00000 -0.00000 -0.00000 -0.00000 2.05263 R25 2.64249 -0.00001 -0.00000 -0.00002 -0.00002 2.64248 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.63629 0.00000 0.00001 0.00000 0.00001 2.63630 R28 2.05337 -0.00000 0.00000 -0.00000 0.00000 2.05337 R29 2.63427 -0.00000 -0.00001 -0.00000 -0.00001 2.63427 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 2.22377 -0.00001 0.00006 -0.00006 -0.00000 2.22377 A2 2.05652 0.00000 -0.00005 0.00004 -0.00001 2.05651 A3 2.00288 0.00001 -0.00000 0.00002 0.00001 2.00289 A4 2.15963 0.00005 -0.00004 -0.00000 -0.00004 2.15959 A5 2.08555 0.00019 0.00007 -0.00003 0.00004 2.08560 A6 2.03447 -0.00006 -0.00004 0.00003 -0.00001 2.03446 A7 2.15957 0.00006 -0.00002 0.00002 0.00000 2.15957 A8 2.03446 -0.00006 -0.00005 0.00005 0.00000 2.03446 A9 2.08560 0.00018 0.00007 -0.00007 -0.00000 2.08560 A10 2.22385 -0.00003 0.00007 -0.00014 -0.00007 2.22377 A11 2.05651 0.00001 -0.00005 0.00007 0.00002 2.05653 A12 2.00282 0.00002 -0.00002 0.00007 0.00005 2.00287 A13 2.07264 0.00002 -0.00003 0.00007 0.00003 2.07267 A14 2.15364 -0.00002 0.00005 -0.00008 -0.00004 2.15360 A15 2.05690 0.00000 -0.00001 0.00002 0.00001 2.05691 A16 2.11706 -0.00001 0.00001 -0.00003 -0.00002 2.11705 A17 2.07723 -0.00000 -0.00001 0.00000 -0.00001 2.07722 A18 2.08888 0.00001 0.00001 0.00002 0.00003 2.08891 A19 2.09561 0.00000 -0.00000 0.00002 0.00002 2.09562 A20 2.08995 0.00000 0.00003 0.00000 0.00003 2.08998 A21 2.09763 -0.00001 -0.00003 -0.00002 -0.00005 2.09758 A22 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A23 2.10048 -0.00001 -0.00002 -0.00003 -0.00005 2.10043 A24 2.09856 0.00001 0.00002 0.00002 0.00004 2.09860 A25 2.10229 -0.00000 0.00000 -0.00001 -0.00001 2.10228 A26 2.09394 0.00000 -0.00000 0.00002 0.00002 2.09396 A27 2.08695 -0.00000 0.00000 -0.00001 -0.00001 2.08694 A28 2.11033 0.00000 0.00000 0.00000 0.00001 2.11034 A29 2.09184 -0.00001 0.00001 -0.00005 -0.00004 2.09180 A30 2.08096 0.00001 -0.00002 0.00005 0.00003 2.08099 A31 2.15365 -0.00001 0.00002 -0.00003 -0.00001 2.15363 A32 2.07265 0.00001 -0.00002 0.00003 0.00001 2.07266 A33 2.05689 -0.00000 -0.00000 0.00000 0.00000 2.05689 A34 2.11034 0.00000 -0.00000 0.00001 0.00001 2.11035 A35 2.09182 -0.00000 0.00001 -0.00001 -0.00000 2.09182 A36 2.08097 0.00000 -0.00001 0.00001 0.00000 2.08097 A37 2.10229 -0.00000 0.00000 -0.00001 -0.00001 2.10228 A38 2.08694 -0.00000 0.00000 -0.00002 -0.00001 2.08693 A39 2.09394 0.00000 -0.00000 0.00002 0.00002 2.09396 A40 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A41 2.09857 0.00001 0.00001 0.00002 0.00003 2.09861 A42 2.10046 -0.00000 -0.00001 -0.00002 -0.00003 2.10043 A43 2.09561 0.00000 -0.00000 0.00001 0.00001 2.09562 A44 2.09761 -0.00000 -0.00002 -0.00001 -0.00003 2.09758 A45 2.08997 0.00000 0.00002 -0.00000 0.00002 2.08998 A46 2.11707 -0.00000 0.00000 -0.00001 -0.00001 2.11706 A47 2.07725 -0.00000 -0.00001 -0.00000 -0.00002 2.07723 A48 2.08886 0.00000 0.00001 0.00001 0.00003 2.08889 D1 -3.10026 -0.00117 0.00000 -0.00000 0.00000 -3.10026 D2 -0.05220 0.00117 -0.00003 -0.00003 -0.00006 -0.05225 D3 0.03632 -0.00117 -0.00001 -0.00003 -0.00004 0.03628 D4 3.08438 0.00116 -0.00003 -0.00006 -0.00010 3.08428 D5 -0.12815 -0.00000 0.00025 -0.00002 0.00023 -0.12792 D6 3.01300 -0.00000 0.00025 -0.00001 0.00023 3.01323 D7 3.01833 0.00000 0.00026 0.00002 0.00027 3.01860 D8 -0.12371 0.00000 0.00025 0.00002 0.00027 -0.12344 D9 1.88496 0.00463 0.00000 0.00000 -0.00000 1.88496 D10 -1.16547 0.00235 -0.00001 -0.00002 -0.00003 -1.16550 D11 -1.16562 0.00235 0.00002 0.00003 0.00005 -1.16557 D12 2.06713 0.00006 0.00001 0.00001 0.00002 2.06716 D13 -3.10024 -0.00117 -0.00002 -0.00006 -0.00008 -3.10032 D14 0.03618 -0.00117 0.00005 -0.00003 0.00002 0.03619 D15 -0.05234 0.00117 -0.00001 -0.00003 -0.00004 -0.05238 D16 3.08408 0.00117 0.00005 -0.00000 0.00005 3.08413 D17 3.01225 0.00000 0.00047 0.00002 0.00050 3.01274 D18 -0.12890 0.00000 0.00047 -0.00000 0.00047 -0.12843 D19 -0.12430 0.00000 0.00041 -0.00000 0.00041 -0.12390 D20 3.01773 -0.00000 0.00041 -0.00003 0.00038 3.01811 D21 -3.13254 -0.00000 -0.00003 -0.00004 -0.00006 -3.13261 D22 0.00474 0.00000 0.00001 -0.00001 -0.00000 0.00474 D23 0.00863 0.00000 -0.00002 -0.00001 -0.00004 0.00859 D24 -3.13727 0.00000 0.00001 0.00001 0.00002 -3.13724 D25 3.13280 -0.00000 0.00001 0.00001 0.00003 3.13283 D26 -0.01991 0.00000 0.00009 0.00005 0.00015 -0.01977 D27 -0.00835 -0.00000 0.00001 -0.00001 0.00000 -0.00835 D28 3.12212 0.00000 0.00009 0.00003 0.00012 3.12224 D29 -0.00348 0.00000 0.00003 0.00005 0.00008 -0.00340 D30 3.13956 0.00000 0.00002 0.00000 0.00002 3.13959 D31 -3.14074 0.00000 -0.00000 0.00002 0.00002 -3.14072 D32 0.00230 -0.00000 -0.00001 -0.00002 -0.00004 0.00227 D33 -0.00218 -0.00000 -0.00002 -0.00005 -0.00008 -0.00226 D34 -3.13912 -0.00000 -0.00003 -0.00005 -0.00007 -3.13919 D35 3.13796 -0.00000 -0.00001 -0.00001 -0.00002 3.13793 D36 0.00102 -0.00000 -0.00002 -0.00000 -0.00002 0.00100 D37 0.00243 0.00000 0.00001 0.00003 0.00004 0.00247 D38 -3.13395 -0.00000 -0.00004 -0.00001 -0.00005 -3.13400 D39 3.13938 0.00000 0.00001 0.00002 0.00004 3.13941 D40 0.00300 -0.00000 -0.00004 -0.00002 -0.00006 0.00294 D41 0.00296 0.00000 -0.00001 0.00000 -0.00000 0.00296 D42 -3.12758 -0.00000 -0.00008 -0.00004 -0.00012 -3.12770 D43 3.13936 0.00000 0.00005 0.00004 0.00009 3.13945 D44 0.00882 -0.00000 -0.00003 0.00000 -0.00003 0.00880 D45 3.13280 -0.00000 -0.00002 0.00001 -0.00001 3.13279 D46 -0.01984 0.00000 0.00004 0.00003 0.00006 -0.01977 D47 -0.00835 -0.00000 -0.00002 0.00001 -0.00001 -0.00836 D48 3.12220 0.00000 0.00004 0.00003 0.00006 3.12226 D49 -3.13259 0.00000 0.00002 -0.00001 0.00001 -3.13258 D50 0.00476 0.00000 0.00001 -0.00001 0.00000 0.00476 D51 0.00858 0.00000 0.00002 -0.00001 0.00001 0.00859 D52 -3.13725 0.00000 0.00000 -0.00000 -0.00000 -3.13725 D53 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D54 3.13942 0.00000 0.00003 0.00003 0.00006 3.13948 D55 -3.12764 -0.00000 -0.00005 -0.00003 -0.00008 -3.12772 D56 0.00880 -0.00000 -0.00002 0.00001 -0.00001 0.00879 D57 0.00244 0.00000 0.00001 0.00002 0.00003 0.00247 D58 3.13939 0.00000 -0.00000 0.00003 0.00003 3.13943 D59 -3.13397 -0.00000 -0.00002 -0.00002 -0.00004 -3.13402 D60 0.00298 -0.00000 -0.00003 -0.00001 -0.00004 0.00294 D61 -0.00224 -0.00000 -0.00001 -0.00002 -0.00003 -0.00227 D62 3.13797 -0.00000 -0.00001 -0.00001 -0.00002 3.13795 D63 -3.13918 -0.00000 0.00000 -0.00004 -0.00004 -3.13922 D64 0.00103 -0.00000 -0.00000 -0.00002 -0.00002 0.00100 D65 -0.00340 0.00000 -0.00001 0.00002 0.00001 -0.00339 D66 -3.14072 0.00000 0.00001 0.00001 0.00002 -3.14070 D67 3.13957 -0.00000 -0.00000 0.00000 0.00000 3.13957 D68 0.00225 0.00000 0.00001 -0.00000 0.00001 0.00226 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-6.075005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3444 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4701 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4806 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0909 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3444 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0909 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4701 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4063 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4079 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3984 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4079 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4063 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3915 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3951 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.394 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.4128 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.8301 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7565 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7374 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.4933 -DE/DX = 0.0002 ! ! A6 A(3,2,29) 116.5664 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 123.7343 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 116.5661 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.4961 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 127.417 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.8293 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7531 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7537 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3945 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8519 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2989 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0165 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6842 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0694 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7454 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1851 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4124 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3485 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2386 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4523 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9738 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5732 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9132 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8534 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2304 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3948 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7539 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8513 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9137 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8527 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2306 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4521 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5731 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9742 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4124 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2394 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3477 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0695 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1841 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7463 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.299 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0174 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6831 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -177.632 -DE/DX = -0.0012 ! ! D2 D(17,1,2,29) -2.9908 -DE/DX = 0.0012 ! ! D3 D(28,1,2,3) 2.0808 -DE/DX = -0.0012 ! ! D4 D(28,1,2,29) 176.722 -DE/DX = 0.0012 ! ! D5 D(2,1,17,18) -7.3424 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 172.6321 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 172.9373 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -7.0882 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 108.0001 -DE/DX = 0.0046 ! ! D10 D(1,2,3,30) -66.7765 -DE/DX = 0.0023 ! ! D11 D(29,2,3,4) -66.7854 -DE/DX = 0.0023 ! ! D12 D(29,2,3,30) 118.4381 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -177.6306 -DE/DX = -0.0012 ! ! D14 D(2,3,4,16) 2.0727 -DE/DX = -0.0012 ! ! D15 D(30,3,4,5) -2.9987 -DE/DX = 0.0012 ! ! D16 D(30,3,4,16) 176.7047 -DE/DX = 0.0012 ! ! D17 D(3,4,5,6) 172.5892 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -7.3854 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -7.122 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 172.9035 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.4815 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.2719 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.4945 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.7522 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.4963 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.141 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.4784 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.8842 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1993 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8836 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.951 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1319 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.1249 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.8582 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7918 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0585 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1393 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.5619 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.873 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.1717 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.1696 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.1969 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.8721 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.5055 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.4961 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.1366 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.4786 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.8887 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.4841 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.2727 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.4918 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.7514 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.1708 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.8754 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.2003 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.5042 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1399 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.874 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.5635 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.1707 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.1282 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.7926 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.862 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0587 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1949 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.95 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8841 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05727634 RMS(Int)= 0.01232661 Iteration 2 RMS(Cart)= 0.00326176 RMS(Int)= 0.01229781 Iteration 3 RMS(Cart)= 0.00003215 RMS(Int)= 0.01229781 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.01229781 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01229781 Iteration 1 RMS(Cart)= 0.03045597 RMS(Int)= 0.00623857 Iteration 2 RMS(Cart)= 0.01546906 RMS(Int)= 0.00697436 Iteration 3 RMS(Cart)= 0.00785112 RMS(Int)= 0.00781093 Iteration 4 RMS(Cart)= 0.00398365 RMS(Int)= 0.00831863 Iteration 5 RMS(Cart)= 0.00202108 RMS(Int)= 0.00859340 Iteration 6 RMS(Cart)= 0.00102533 RMS(Int)= 0.00873675 Iteration 7 RMS(Cart)= 0.00052016 RMS(Int)= 0.00881043 Iteration 8 RMS(Cart)= 0.00026388 RMS(Int)= 0.00884804 Iteration 9 RMS(Cart)= 0.00013386 RMS(Int)= 0.00886719 Iteration 10 RMS(Cart)= 0.00006791 RMS(Int)= 0.00887691 Iteration 11 RMS(Cart)= 0.00003445 RMS(Int)= 0.00888185 Iteration 12 RMS(Cart)= 0.00001748 RMS(Int)= 0.00888436 Iteration 13 RMS(Cart)= 0.00000887 RMS(Int)= 0.00888563 Iteration 14 RMS(Cart)= 0.00000450 RMS(Int)= 0.00888627 Iteration 15 RMS(Cart)= 0.00000228 RMS(Int)= 0.00888660 Iteration 16 RMS(Cart)= 0.00000116 RMS(Int)= 0.00888677 Iteration 17 RMS(Cart)= 0.00000059 RMS(Int)= 0.00888685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299154 -0.588038 0.017071 2 6 0 0.249244 0.175405 0.978754 3 6 0 1.495025 -0.175194 1.698101 4 6 0 2.602241 0.587990 1.691859 5 6 0 3.871974 0.325574 2.384991 6 6 0 4.969480 1.167352 2.128761 7 6 0 6.201048 0.960655 2.748467 8 6 0 6.363245 -0.095144 3.646058 9 6 0 5.280783 -0.938252 3.917999 10 6 0 4.052055 -0.730817 3.298423 11 1 0 3.220943 -1.389814 3.534051 12 1 0 5.394985 -1.759398 4.621215 13 1 0 7.320624 -0.259038 4.133341 14 1 0 7.033057 1.625693 2.530518 15 1 0 4.850205 1.991993 1.429339 16 1 0 2.582046 1.510078 1.109677 17 6 0 -1.534203 -0.325587 -0.736127 18 6 0 -2.414718 0.731533 -0.436249 19 6 0 -3.565555 0.938956 -1.190723 20 6 0 -3.871776 0.095097 -2.263400 21 6 0 -3.013933 -0.961435 -2.570839 22 6 0 -1.861555 -1.168102 -1.813979 23 1 0 -1.196665 -1.993310 -2.059729 24 1 0 -3.241565 -1.627054 -3.399785 25 1 0 -4.772381 0.258991 -2.849001 26 1 0 -4.231186 1.760698 -0.938709 27 1 0 -2.202849 1.391157 0.400737 28 1 0 0.214868 -1.510405 -0.256091 29 1 0 -0.237784 1.106348 1.272626 30 1 0 1.483840 -1.105932 2.267147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344775 0.000000 3 C 2.493067 1.480659 0.000000 4 C 3.550500 2.493058 1.344774 0.000000 5 C 4.882626 3.888987 2.524376 1.470209 0.000000 6 C 5.941308 4.958538 3.749632 2.475957 1.406686 7 C 7.218836 6.258791 4.953794 3.769179 2.441317 8 C 7.602635 6.675981 5.244093 4.293101 2.823779 9 C 6.817301 5.932603 4.454455 3.802592 2.435593 10 C 5.451667 4.545709 3.067270 2.534217 1.408101 11 H 5.040147 4.220243 2.797286 2.772755 2.164887 12 H 7.415757 6.594667 5.124840 4.678758 3.415753 13 H 8.666772 7.755293 6.314668 5.379724 3.910459 14 H 8.060977 7.108546 5.882679 4.627344 3.421102 15 H 5.930173 4.967077 4.003269 2.663359 2.155727 16 H 3.727894 2.690810 2.089976 1.090683 2.166423 17 C 1.470216 2.524380 3.888999 4.882613 6.276316 18 C 2.534241 3.067280 4.545734 5.451543 6.902658 19 C 3.802611 4.454473 5.932631 6.817196 8.275192 20 C 4.293116 5.244122 6.676009 7.602625 9.034728 21 C 3.769181 4.953821 6.258812 7.218915 8.580930 22 C 2.475947 3.749645 4.958548 5.941400 7.261940 23 H 2.663346 4.003293 4.967094 5.930363 7.129085 24 H 4.627336 5.882704 7.108560 8.061100 9.374371 25 H 5.379739 6.314698 7.755323 8.666759 10.105641 26 H 4.678777 5.124848 6.594690 7.415582 8.875120 27 H 2.772809 2.797305 4.220294 5.039936 6.478904 28 H 1.090686 2.089971 2.690810 3.727911 4.870375 29 H 2.109770 1.090969 2.196818 2.917223 4.328634 30 H 2.917212 2.196818 1.090968 2.109774 2.786804 6 7 8 9 10 6 C 0.000000 7 C 1.394101 0.000000 8 C 2.416333 1.395238 0.000000 9 C 2.780620 2.412580 1.398752 0.000000 10 C 2.410979 2.789570 2.422093 1.391646 0.000000 11 H 3.401664 3.875935 3.400409 2.143424 1.086529 12 H 3.867718 3.399354 2.158286 1.087122 2.147375 13 H 3.403058 2.158467 1.086683 2.160707 3.406348 14 H 2.151705 1.087206 2.157396 3.401380 3.876750 15 H 1.087865 2.151403 3.399894 3.868483 3.397677 16 H 2.618365 4.010570 4.827778 4.600454 3.460223 17 C 7.261842 8.580846 9.034730 8.275282 6.902759 18 C 7.829150 9.188380 9.716031 8.998244 7.609559 19 C 9.160675 10.531107 11.092560 10.386561 8.998253 20 C 9.930187 11.284050 11.820049 11.092648 9.716125 21 C 9.505412 10.812276 11.284137 10.531281 9.188558 22 C 8.225727 9.505424 9.930286 9.160862 7.829345 23 H 8.096578 9.304344 9.659777 8.877146 7.606099 24 H 10.285660 11.561150 12.010123 11.254103 9.943144 25 H 10.977572 12.338562 12.896255 12.177512 10.800056 26 H 9.716670 11.093549 11.692143 11.015875 9.631875 27 H 7.380952 8.736283 9.280041 8.590811 7.212709 28 H 5.955186 7.139178 7.418375 6.588922 5.288320 29 H 5.277527 6.607411 7.116906 6.452362 5.087411 30 H 4.163731 5.172475 5.170269 4.143695 2.792842 11 12 13 14 15 11 H 0.000000 12 H 2.458653 0.000000 13 H 4.294786 2.489414 0.000000 14 H 4.963122 4.302689 2.490773 0.000000 15 H 4.303594 4.955582 4.299039 2.472168 0.000000 16 H 3.833426 5.561744 5.892914 4.673720 2.340720 17 C 6.479076 8.875280 10.105648 9.374242 7.128891 18 C 7.212772 9.631933 10.799966 9.942921 7.605805 19 C 8.590880 11.015944 12.177428 11.253880 8.876859 20 C 9.280197 11.692302 12.896260 12.009986 9.659579 21 C 8.736525 11.093795 12.338657 11.561102 9.304237 22 C 7.381217 9.716930 10.977679 10.285625 8.096482 23 H 7.153310 9.388268 10.672677 10.094349 8.038710 24 H 9.481476 11.787449 13.045279 12.301086 10.094289 25 H 10.361233 12.777064 13.973626 13.045132 10.672471 26 H 9.244757 11.660489 12.776906 11.787151 9.387907 27 H 6.853392 9.244756 10.361081 9.481188 7.152942 28 H 4.839030 7.119251 8.445402 8.005499 6.049282 29 H 4.827801 7.152177 8.196188 7.397104 5.166871 30 H 2.168678 4.611476 6.186110 6.190715 4.650964 16 17 18 19 20 16 H 0.000000 17 C 4.870335 0.000000 18 C 5.288068 1.408096 0.000000 19 C 6.588703 2.435593 1.391647 0.000000 20 C 7.418331 2.823788 2.422096 1.398751 0.000000 21 C 7.139297 2.441326 2.789565 2.412570 1.395232 22 C 5.955334 1.406682 2.410962 2.780604 2.416327 23 H 6.049588 2.155726 3.397662 3.868462 3.399874 24 H 8.005704 3.421107 3.876745 3.401372 2.157392 25 H 8.445351 3.910468 3.406354 2.160710 1.086683 26 H 7.118906 3.415748 2.147371 1.087122 2.158288 27 H 4.838590 2.164892 1.086526 2.143409 3.400400 28 H 4.073349 2.166444 3.460269 4.600490 4.827792 29 H 2.853242 2.786795 2.792809 4.143690 5.170300 30 H 3.064197 4.328647 5.087571 6.452505 7.116948 21 22 23 24 25 21 C 0.000000 22 C 1.394103 0.000000 23 H 2.151386 1.087860 0.000000 24 H 1.087206 2.151708 2.472147 0.000000 25 H 2.158461 3.403053 4.299018 2.490768 0.000000 26 H 3.399347 3.867701 4.955560 4.302686 2.489424 27 H 3.875928 3.401655 4.303594 4.963114 4.294776 28 H 4.010559 2.618342 2.340669 4.673687 5.892928 29 H 5.172519 4.163758 4.651013 6.190768 6.186145 30 H 6.607341 5.277416 5.166663 7.396969 8.196236 26 27 28 29 30 26 H 0.000000 27 H 2.458623 0.000000 28 H 5.561787 3.833515 0.000000 29 H 4.611446 2.168590 3.064191 0.000000 30 H 7.152384 4.828107 2.853178 2.974432 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4347095 0.1432780 0.1412557 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.4320855391 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.004852 -0.002926 -0.008411 Rot= 1.000000 0.000272 -0.000002 -0.000471 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.103848147 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002433440 -0.001885522 0.002038918 2 6 0.001475098 -0.000286304 0.001567684 3 6 -0.002100623 0.000284346 -0.000496503 4 6 -0.000549670 0.001892646 0.003124350 5 6 -0.000077739 0.000044806 -0.000638526 6 6 0.000015842 -0.000093943 0.000084193 7 6 -0.000064556 0.000049254 0.000026697 8 6 -0.000166766 -0.000112428 0.000024426 9 6 0.000091868 0.000153998 -0.000030103 10 6 0.000035453 -0.000024088 0.000063785 11 1 0.000220279 0.000081496 -0.000096462 12 1 0.000024694 0.000079188 -0.000056208 13 1 -0.000062908 -0.000022918 -0.000024147 14 1 -0.000167964 -0.000143968 0.000052881 15 1 -0.000020237 -0.000099623 0.000031642 16 1 0.000072661 -0.000219902 -0.000210920 17 6 0.000592674 -0.000045126 -0.000248190 18 6 -0.000076429 0.000030695 0.000003574 19 6 -0.000017301 -0.000151142 -0.000090690 20 6 0.000062389 0.000107735 0.000153742 21 6 0.000014249 -0.000051708 0.000069013 22 6 -0.000087747 0.000089358 0.000020668 23 1 -0.000014364 0.000100191 0.000032346 24 1 0.000037258 0.000143495 0.000172306 25 1 0.000051886 0.000023486 0.000043321 26 1 0.000035557 -0.000080279 -0.000048514 27 1 -0.000023438 -0.000082043 -0.000238298 28 1 0.000146827 0.000219868 -0.000168118 29 1 0.002022409 0.001437861 -0.002277899 30 1 0.000964036 -0.001439431 -0.002884967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124350 RMS 0.000822749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166400 RMS 0.000537054 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 11 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00080 0.00111 0.00725 0.01577 0.01613 Eigenvalues --- 0.01746 0.01753 0.01761 0.01765 0.01765 Eigenvalues --- 0.01766 0.01772 0.01773 0.01783 0.01807 Eigenvalues --- 0.01918 0.02070 0.02238 0.02289 0.02403 Eigenvalues --- 0.02427 0.02634 0.02669 0.02777 0.02789 Eigenvalues --- 0.03183 0.10854 0.12573 0.14333 0.15242 Eigenvalues --- 0.15855 0.15936 0.15978 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16067 0.16086 0.16105 Eigenvalues --- 0.17049 0.20610 0.21528 0.21855 0.22000 Eigenvalues --- 0.22014 0.22385 0.22714 0.22877 0.23730 Eigenvalues --- 0.26099 0.26653 0.30734 0.32337 0.33600 Eigenvalues --- 0.34772 0.34808 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34818 0.34821 0.34844 Eigenvalues --- 0.34881 0.35057 0.35138 0.35743 0.36494 Eigenvalues --- 0.38239 0.38360 0.39360 0.40961 0.41753 Eigenvalues --- 0.41796 0.41860 0.42191 0.42636 0.43813 Eigenvalues --- 0.49728 0.62772 0.651061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.12322426D-03 EMin= 7.95052624D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10017314 RMS(Int)= 0.00807807 Iteration 2 RMS(Cart)= 0.02611585 RMS(Int)= 0.00080191 Iteration 3 RMS(Cart)= 0.00031412 RMS(Int)= 0.00078569 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00078569 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000306 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000325 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54126 0.00035 0.00000 0.00373 0.00373 2.54498 R2 2.77831 -0.00040 0.00000 -0.00412 -0.00412 2.77419 R3 2.06110 -0.00007 0.00000 0.00034 0.00034 2.06144 R4 2.79804 -0.00210 0.00000 -0.01385 -0.01385 2.78419 R5 2.06163 -0.00029 0.00000 -0.00156 -0.00156 2.06007 R6 2.54125 0.00035 0.00000 0.00360 0.00360 2.54486 R7 2.06163 -0.00029 0.00000 -0.00175 -0.00175 2.05988 R8 2.77829 -0.00040 0.00000 -0.00389 -0.00389 2.77440 R9 2.06109 -0.00007 0.00000 0.00041 0.00041 2.06150 R10 2.65825 -0.00027 0.00000 0.00003 0.00003 2.65828 R11 2.66092 -0.00005 0.00000 0.00123 0.00123 2.66216 R12 2.63447 -0.00016 0.00000 -0.00061 -0.00061 2.63386 R13 2.05577 -0.00009 0.00000 -0.00002 -0.00002 2.05575 R14 2.63662 -0.00013 0.00000 -0.00042 -0.00042 2.63620 R15 2.05452 -0.00023 0.00000 -0.00059 -0.00059 2.05393 R16 2.64326 -0.00039 0.00000 -0.00012 -0.00012 2.64314 R17 2.05353 -0.00006 0.00000 -0.00021 -0.00021 2.05332 R18 2.62983 -0.00015 0.00000 -0.00105 -0.00105 2.62878 R19 2.05436 -0.00009 0.00000 -0.00017 -0.00017 2.05419 R20 2.05324 -0.00024 0.00000 -0.00074 -0.00074 2.05250 R21 2.66092 -0.00005 0.00000 0.00093 0.00093 2.66185 R22 2.65824 -0.00026 0.00000 0.00024 0.00024 2.65849 R23 2.62983 -0.00015 0.00000 -0.00062 -0.00062 2.62921 R24 2.05324 -0.00024 0.00000 -0.00039 -0.00039 2.05285 R25 2.64326 -0.00038 0.00000 -0.00002 -0.00002 2.64323 R26 2.05436 -0.00009 0.00000 -0.00019 -0.00019 2.05417 R27 2.63661 -0.00013 0.00000 -0.00009 -0.00009 2.63652 R28 2.05353 -0.00006 0.00000 -0.00018 -0.00018 2.05335 R29 2.63447 -0.00016 0.00000 -0.00028 -0.00028 2.63420 R30 2.05452 -0.00023 0.00000 -0.00053 -0.00053 2.05399 R31 2.05576 -0.00009 0.00000 -0.00006 -0.00006 2.05570 A1 2.22382 0.00018 0.00000 -0.00210 -0.00210 2.22171 A2 2.05671 -0.00012 0.00000 0.00147 0.00146 2.05817 A3 2.00265 -0.00006 0.00000 0.00066 0.00065 2.00330 A4 2.16050 -0.00005 0.00000 -0.00019 -0.00402 2.15648 A5 2.08866 0.00017 0.00000 -0.00222 -0.00605 2.08260 A6 2.03397 -0.00012 0.00000 0.00411 0.00023 2.03420 A7 2.16049 -0.00005 0.00000 -0.00137 -0.00527 2.15522 A8 2.03397 -0.00012 0.00000 0.00302 -0.00091 2.03307 A9 2.08867 0.00016 0.00000 0.00006 -0.00385 2.08481 A10 2.22382 0.00017 0.00000 0.00248 0.00247 2.22630 A11 2.05672 -0.00012 0.00000 -0.00080 -0.00080 2.05592 A12 2.00263 -0.00005 0.00000 -0.00166 -0.00166 2.00097 A13 2.07274 0.00005 0.00000 -0.00042 -0.00042 2.07232 A14 2.15338 0.00005 0.00000 0.00210 0.00210 2.15548 A15 2.05706 -0.00010 0.00000 -0.00168 -0.00168 2.05538 A16 2.11712 -0.00001 0.00000 0.00112 0.00112 2.11825 A17 2.07737 -0.00004 0.00000 -0.00029 -0.00029 2.07708 A18 2.08868 0.00004 0.00000 -0.00083 -0.00083 2.08786 A19 2.09539 0.00007 0.00000 0.00010 0.00010 2.09549 A20 2.09007 -0.00002 0.00000 -0.00150 -0.00150 2.08857 A21 2.09772 -0.00004 0.00000 0.00139 0.00139 2.09912 A22 2.08429 -0.00003 0.00000 -0.00062 -0.00062 2.08367 A23 2.10020 0.00005 0.00000 0.00220 0.00220 2.10240 A24 2.09868 -0.00002 0.00000 -0.00157 -0.00157 2.09711 A25 2.10236 -0.00001 0.00000 0.00055 0.00055 2.10290 A26 2.09411 -0.00003 0.00000 -0.00112 -0.00112 2.09299 A27 2.08671 0.00004 0.00000 0.00058 0.00058 2.08729 A28 2.11012 0.00007 0.00000 0.00053 0.00053 2.11065 A29 2.09194 -0.00001 0.00000 0.00079 0.00079 2.09273 A30 2.08107 -0.00006 0.00000 -0.00132 -0.00132 2.07975 A31 2.15342 0.00005 0.00000 -0.00074 -0.00074 2.15268 A32 2.07272 0.00005 0.00000 0.00154 0.00154 2.07426 A33 2.05704 -0.00010 0.00000 -0.00080 -0.00080 2.05624 A34 2.11012 0.00007 0.00000 0.00027 0.00027 2.11039 A35 2.09196 -0.00001 0.00000 -0.00097 -0.00097 2.09099 A36 2.08105 -0.00006 0.00000 0.00069 0.00069 2.08175 A37 2.10236 -0.00001 0.00000 0.00028 0.00028 2.10264 A38 2.08670 0.00004 0.00000 0.00062 0.00062 2.08733 A39 2.09411 -0.00003 0.00000 -0.00091 -0.00091 2.09320 A40 2.08429 -0.00003 0.00000 -0.00034 -0.00034 2.08395 A41 2.09869 -0.00002 0.00000 -0.00139 -0.00139 2.09730 A42 2.10020 0.00005 0.00000 0.00172 0.00172 2.10193 A43 2.09539 0.00007 0.00000 0.00024 0.00024 2.09562 A44 2.09773 -0.00004 0.00000 0.00072 0.00072 2.09845 A45 2.09007 -0.00002 0.00000 -0.00096 -0.00096 2.08911 A46 2.11714 -0.00001 0.00000 0.00034 0.00034 2.11748 A47 2.07738 -0.00004 0.00000 0.00029 0.00029 2.07767 A48 2.08866 0.00005 0.00000 -0.00063 -0.00063 2.08803 D1 3.12989 0.00032 0.00000 0.08928 0.08903 -3.06427 D2 0.00080 0.00013 0.00000 -0.07984 -0.07959 -0.07880 D3 -0.01676 0.00002 0.00000 0.09484 0.09458 0.07783 D4 3.13733 -0.00017 0.00000 -0.07429 -0.07403 3.06330 D5 -0.12792 -0.00010 0.00000 0.00033 0.00033 -0.12759 D6 3.01323 -0.00007 0.00000 -0.00101 -0.00101 3.01221 D7 3.01859 0.00019 0.00000 -0.00508 -0.00508 3.01352 D8 -0.12344 0.00023 0.00000 -0.00643 -0.00642 -0.12987 D9 2.09439 0.00279 0.00000 0.00000 0.00000 2.09440 D10 -1.05927 0.00298 0.00000 0.16551 0.16541 -0.89385 D11 -1.05934 0.00298 0.00000 0.16421 0.16427 -0.89506 D12 2.07018 0.00317 0.00000 0.32973 0.32969 2.39987 D13 3.12983 0.00033 0.00000 0.09067 0.09049 -3.06286 D14 -0.01684 0.00002 0.00000 0.09674 0.09656 0.07971 D15 0.00067 0.00014 0.00000 -0.07977 -0.07959 -0.07892 D16 3.13718 -0.00017 0.00000 -0.07370 -0.07352 3.06366 D17 3.01274 -0.00007 0.00000 -0.00088 -0.00089 3.01186 D18 -0.12843 -0.00010 0.00000 0.00091 0.00091 -0.12752 D19 -0.12390 0.00023 0.00000 -0.00679 -0.00679 -0.13069 D20 3.01811 0.00019 0.00000 -0.00500 -0.00499 3.01312 D21 -3.13260 -0.00006 0.00000 0.00056 0.00056 -3.13204 D22 0.00474 -0.00005 0.00000 0.00209 0.00209 0.00684 D23 0.00860 -0.00003 0.00000 -0.00113 -0.00113 0.00746 D24 -3.13724 -0.00001 0.00000 0.00040 0.00040 -3.13684 D25 3.13283 0.00005 0.00000 -0.00085 -0.00086 3.13198 D26 -0.01977 0.00007 0.00000 -0.00128 -0.00128 -0.02105 D27 -0.00835 0.00002 0.00000 0.00093 0.00093 -0.00742 D28 3.12224 0.00004 0.00000 0.00051 0.00051 3.12274 D29 -0.00340 0.00002 0.00000 0.00091 0.00091 -0.00250 D30 3.13959 0.00001 0.00000 0.00116 0.00116 3.14074 D31 -3.14072 0.00000 0.00000 -0.00064 -0.00064 -3.14136 D32 0.00227 -0.00001 0.00000 -0.00038 -0.00038 0.00188 D33 -0.00226 -0.00001 0.00000 -0.00045 -0.00045 -0.00271 D34 -3.13919 -0.00002 0.00000 -0.00098 -0.00098 -3.14017 D35 3.13793 0.00001 0.00000 -0.00071 -0.00071 3.13723 D36 0.00100 -0.00000 0.00000 -0.00123 -0.00123 -0.00023 D37 0.00247 -0.00000 0.00000 0.00025 0.00025 0.00272 D38 -3.13400 -0.00001 0.00000 -0.00076 -0.00076 -3.13476 D39 3.13941 0.00001 0.00000 0.00079 0.00079 3.14020 D40 0.00294 -0.00000 0.00000 -0.00023 -0.00023 0.00271 D41 0.00296 -0.00000 0.00000 -0.00050 -0.00050 0.00246 D42 -3.12770 -0.00002 0.00000 -0.00009 -0.00009 -3.12779 D43 3.13945 0.00000 0.00000 0.00051 0.00051 3.13996 D44 0.00880 -0.00001 0.00000 0.00091 0.00091 0.00971 D45 3.13279 0.00006 0.00000 -0.00282 -0.00282 3.12997 D46 -0.01978 0.00007 0.00000 -0.00292 -0.00292 -0.02269 D47 -0.00836 0.00002 0.00000 -0.00148 -0.00148 -0.00985 D48 3.12226 0.00004 0.00000 -0.00158 -0.00158 3.12068 D49 -3.13258 -0.00006 0.00000 0.00264 0.00264 -3.12993 D50 0.00476 -0.00005 0.00000 0.00110 0.00110 0.00586 D51 0.00859 -0.00003 0.00000 0.00137 0.00137 0.00997 D52 -3.13725 -0.00001 0.00000 -0.00017 -0.00017 -3.13742 D53 0.00297 -0.00000 0.00000 0.00071 0.00071 0.00368 D54 3.13948 0.00000 0.00000 -0.00034 -0.00034 3.13914 D55 -3.12772 -0.00002 0.00000 0.00082 0.00082 -3.12690 D56 0.00879 -0.00001 0.00000 -0.00023 -0.00023 0.00856 D57 0.00247 -0.00000 0.00000 0.00023 0.00023 0.00270 D58 3.13943 0.00001 0.00000 -0.00118 -0.00118 3.13824 D59 -3.13401 -0.00001 0.00000 0.00128 0.00128 -3.13274 D60 0.00294 -0.00000 0.00000 -0.00013 -0.00013 0.00281 D61 -0.00227 -0.00000 0.00000 -0.00034 -0.00034 -0.00261 D62 3.13795 0.00001 0.00000 0.00015 0.00015 3.13810 D63 -3.13922 -0.00001 0.00000 0.00108 0.00108 -3.13814 D64 0.00100 -0.00000 0.00000 0.00157 0.00157 0.00257 D65 -0.00339 0.00002 0.00000 -0.00048 -0.00048 -0.00387 D66 -3.14070 0.00000 0.00000 0.00107 0.00107 -3.13963 D67 3.13957 0.00001 0.00000 -0.00097 -0.00097 3.13860 D68 0.00226 -0.00001 0.00000 0.00057 0.00057 0.00284 Item Value Threshold Converged? Maximum Force 0.003125 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.400452 0.001800 NO RMS Displacement 0.125715 0.001200 NO Predicted change in Energy=-1.300673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360976 -0.626932 0.154358 2 6 0 0.172762 0.157468 1.110165 3 6 0 1.415550 -0.168520 1.831214 4 6 0 2.511143 0.614400 1.814989 5 6 0 3.819187 0.335846 2.420704 6 6 0 4.886847 1.213223 2.157789 7 6 0 6.154292 0.995041 2.695000 8 6 0 6.385134 -0.109863 3.514738 9 6 0 5.334097 -0.989942 3.792438 10 6 0 4.069619 -0.770910 3.255548 11 1 0 3.265882 -1.460826 3.495778 12 1 0 5.502708 -1.850153 4.435280 13 1 0 7.370350 -0.285413 3.938022 14 1 0 6.959634 1.690391 2.473072 15 1 0 4.714827 2.077005 1.519258 16 1 0 2.443816 1.572919 1.298492 17 6 0 -1.538160 -0.342205 -0.675283 18 6 0 -2.378197 0.769975 -0.471518 19 6 0 -3.473984 0.999045 -1.297680 20 6 0 -3.765811 0.122787 -2.348146 21 6 0 -2.949088 -0.988306 -2.560217 22 6 0 -1.851575 -1.216743 -1.731727 23 1 0 -1.218444 -2.084283 -1.904615 24 1 0 -3.165278 -1.679770 -3.370490 25 1 0 -4.624673 0.304755 -2.988391 26 1 0 -4.109342 1.862873 -1.119534 27 1 0 -2.177541 1.455430 0.347007 28 1 0 0.116878 -1.587258 -0.044181 29 1 0 -0.240799 1.152224 1.277013 30 1 0 1.473483 -1.162256 2.275421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.485565 1.473330 0.000000 4 C 3.542269 2.484671 1.346682 0.000000 5 C 4.851497 3.878884 2.525738 1.468149 0.000000 6 C 5.910968 4.943150 3.750435 2.473877 1.406703 7 C 7.178745 6.244352 4.955368 3.767206 2.441821 8 C 7.554437 6.666859 5.247329 4.292030 2.824828 9 C 6.767663 5.928788 4.458267 3.801749 2.436046 10 C 5.410017 4.544233 3.071756 2.534392 1.408754 11 H 5.001457 4.228170 2.804382 2.775112 2.165631 12 H 7.362428 6.595093 5.129708 4.678611 3.416335 13 H 8.614299 7.745850 6.317590 5.378553 3.911391 14 H 8.021082 7.090064 5.882551 4.623841 3.420518 15 H 5.910838 4.947963 4.003115 2.661371 2.155554 16 H 3.743694 2.682658 2.091348 1.090899 2.163644 17 C 1.468038 2.522846 3.877770 4.849062 6.224633 18 C 2.532242 3.063376 4.536062 5.399811 6.852808 19 C 3.800399 4.450250 5.921210 6.757100 8.213194 20 C 4.291562 5.241515 6.663213 7.548081 8.962115 21 C 3.768001 4.952823 6.245541 7.178107 8.507203 22 C 2.475293 3.750033 4.946456 5.913170 7.197968 23 H 2.664299 4.006220 4.956257 5.918459 7.067045 24 H 4.625703 5.881686 7.094053 8.023352 9.294266 25 H 5.378106 6.311517 7.741891 8.607451 10.027863 26 H 4.676770 5.120193 6.584672 7.348532 8.816273 27 H 2.770064 2.791243 4.213121 4.984582 6.443170 28 H 1.090866 2.092775 2.686349 3.746508 4.845728 29 H 2.107177 1.090142 2.189748 2.855146 4.296276 30 H 2.854947 2.188919 1.090040 2.108374 2.787066 6 7 8 9 10 6 C 0.000000 7 C 1.393778 0.000000 8 C 2.415934 1.395017 0.000000 9 C 2.779577 2.411897 1.398690 0.000000 10 C 2.410335 2.789024 2.421936 1.391090 0.000000 11 H 3.401217 3.874976 3.399293 2.141787 1.086135 12 H 3.866590 3.398273 2.157471 1.087031 2.147155 13 H 3.403370 2.159506 1.086571 2.159602 3.405334 14 H 2.150242 1.086895 2.157785 3.401071 3.875882 15 H 1.087857 2.150599 3.399156 3.867429 3.397295 16 H 2.614607 4.006471 4.824676 4.598016 3.459312 17 C 7.192104 8.504167 8.965983 8.222409 6.861662 18 C 7.738900 9.103892 9.667488 8.986551 7.605240 19 C 9.049289 10.423301 11.026843 10.365697 8.987245 20 C 9.816363 11.162553 11.724727 11.034186 9.674402 21 C 9.407879 10.696845 11.171592 10.438745 9.117710 22 C 8.151036 9.411790 9.828223 9.066516 7.754497 23 H 8.040599 9.219323 9.543695 8.751559 7.504388 24 H 10.186658 11.436747 11.877768 11.136552 9.852622 25 H 10.852534 12.205061 12.793689 12.117467 10.757999 26 H 9.596577 10.983896 11.640541 11.020189 9.642280 27 H 7.296792 8.668591 9.263049 8.618327 7.241769 28 H 5.953483 7.114896 7.357965 6.503523 5.213329 29 H 5.203099 6.552296 7.106566 6.480410 5.117885 30 H 4.160263 5.171068 5.173756 4.151551 2.802449 11 12 13 14 15 11 H 0.000000 12 H 2.457158 0.000000 13 H 4.292299 2.486717 0.000000 14 H 4.961845 4.302133 2.493706 0.000000 15 H 4.303757 4.954443 4.299214 2.469492 0.000000 16 H 3.835032 5.560007 5.889928 4.667553 2.336735 17 C 6.459712 8.829812 10.032316 9.287416 7.054675 18 C 7.250623 9.646263 10.751374 9.834269 7.482145 19 C 8.628673 11.025686 12.110408 11.115616 8.726613 20 C 9.279223 11.653875 12.794398 11.863250 9.523498 21 C 8.690466 11.005117 12.215235 11.432069 9.207272 22 C 7.319477 9.618661 10.865419 10.186715 8.033388 23 H 7.047135 9.242454 10.542282 10.014652 8.015168 24 H 9.410282 11.665893 12.897986 12.166308 10.005951 25 H 10.364487 12.740422 13.863769 12.881915 10.520743 26 H 9.313539 11.706153 12.727032 11.638677 9.212765 27 H 6.931823 9.307367 10.348341 9.384207 7.018922 28 H 4.739570 7.010124 8.376491 7.993927 6.083774 29 H 4.903852 7.209493 8.190077 7.318909 5.046993 30 H 2.188860 4.623077 6.189195 6.186640 4.644449 16 17 18 19 20 16 H 0.000000 17 C 4.839382 0.000000 18 C 5.198987 1.408590 0.000000 19 C 6.487665 2.435928 1.391318 0.000000 20 C 7.345769 2.824379 2.421995 1.398739 0.000000 21 C 7.108652 2.441545 2.789289 2.412277 1.395184 22 C 5.951036 1.406812 2.410914 2.780346 2.416323 23 H 6.086638 2.155994 3.397879 3.868171 3.399553 24 H 7.990076 3.420634 3.876182 3.401160 2.157554 25 H 8.363561 3.910958 3.405545 2.159775 1.086587 26 H 6.991052 3.416241 2.147374 1.087021 2.157638 27 H 4.719753 2.164573 1.086321 2.143372 3.400351 28 H 4.147787 2.165086 3.458983 4.599403 4.827813 29 H 2.717463 2.779914 2.787820 4.135939 5.160158 30 H 3.062208 4.295245 5.110247 6.474234 7.104851 21 22 23 24 25 21 C 0.000000 22 C 1.393957 0.000000 23 H 2.150840 1.087829 0.000000 24 H 1.086924 2.150757 2.470342 0.000000 25 H 2.159381 3.403563 4.299358 2.492824 0.000000 26 H 3.398673 3.867341 4.955168 4.302136 2.487152 27 H 3.875446 3.401161 4.303398 4.962347 4.293878 28 H 4.011151 2.619141 2.343359 4.673911 5.893250 29 H 5.161495 4.154410 4.642577 6.178354 6.174968 30 H 6.555364 5.207323 5.056610 7.325452 8.188245 26 27 28 29 30 26 H 0.000000 27 H 2.459391 0.000000 28 H 5.560641 3.830840 0.000000 29 H 4.605875 2.169750 3.062393 0.000000 30 H 7.200351 4.888869 2.720581 3.048344 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3119046 0.1457082 0.1430478 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9073283081 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.007886 -0.000531 0.013835 Rot= 1.000000 -0.000095 0.000042 -0.000080 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.105067207 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004235195 -0.003646332 0.004633686 2 6 0.005668054 0.005922496 -0.003600290 3 6 0.000340926 -0.006130978 -0.006704034 4 6 -0.001804852 0.003903333 0.005915381 5 6 0.000034435 -0.000288528 -0.000032488 6 6 0.000002099 0.000335864 0.000000373 7 6 -0.000062888 0.000061542 -0.000089779 8 6 -0.000150181 -0.000294711 0.000133696 9 6 0.000386283 0.000084486 -0.000033517 10 6 -0.000316890 0.000010583 -0.000136805 11 1 -0.000192452 0.000048108 -0.000069827 12 1 -0.000087370 0.000022649 0.000005012 13 1 0.000058735 0.000172306 -0.000059102 14 1 0.000094026 -0.000107870 0.000064003 15 1 -0.000031169 -0.000088970 0.000007285 16 1 -0.000113270 -0.000080076 0.000078325 17 6 -0.000029512 0.000021887 -0.000087679 18 6 0.000095354 0.000026498 -0.000048335 19 6 -0.000099867 -0.000180277 -0.000075701 20 6 -0.000013562 0.000165883 0.000261327 21 6 0.000112116 0.000021427 0.000078738 22 6 0.000038134 0.000000826 -0.000158970 23 1 0.000003443 0.000056939 0.000092031 24 1 -0.000083898 0.000052726 0.000020591 25 1 0.000070542 -0.000099111 -0.000107989 26 1 0.000053595 0.000008731 0.000028557 27 1 -0.000116833 -0.000009204 -0.000114475 28 1 -0.000043227 0.000082284 0.000175057 29 1 0.000281348 0.000255211 -0.000062471 30 1 0.000142078 -0.000327722 -0.000112601 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704034 RMS 0.001733292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007581121 RMS 0.000909467 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 11 out of 31 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= -1.22D-03 DEPred=-1.30D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 1.1550D+00 1.4122D+00 Trust test= 9.37D-01 RLast= 4.71D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00111 0.00834 0.01575 0.01613 Eigenvalues --- 0.01746 0.01753 0.01761 0.01765 0.01765 Eigenvalues --- 0.01766 0.01772 0.01773 0.01783 0.01837 Eigenvalues --- 0.01918 0.02071 0.02239 0.02289 0.02399 Eigenvalues --- 0.02426 0.02630 0.02678 0.02778 0.02795 Eigenvalues --- 0.03183 0.10767 0.12557 0.14288 0.15215 Eigenvalues --- 0.15834 0.15911 0.15961 0.15987 0.16000 Eigenvalues --- 0.16001 0.16001 0.16066 0.16085 0.16099 Eigenvalues --- 0.17014 0.20609 0.21554 0.21855 0.22000 Eigenvalues --- 0.22014 0.22386 0.22728 0.22881 0.23732 Eigenvalues --- 0.26095 0.26690 0.30720 0.32367 0.33453 Eigenvalues --- 0.34769 0.34808 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34821 0.34845 Eigenvalues --- 0.34876 0.35060 0.35151 0.35709 0.36495 Eigenvalues --- 0.38237 0.38357 0.39367 0.40959 0.41755 Eigenvalues --- 0.41796 0.41862 0.42196 0.42641 0.43819 Eigenvalues --- 0.49682 0.62771 0.651071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.49071195D-05 EMin= 7.95671742D-04 Quartic linear search produced a step of 0.11368. Iteration 1 RMS(Cart)= 0.02176809 RMS(Int)= 0.00014909 Iteration 2 RMS(Cart)= 0.00024738 RMS(Int)= 0.00010103 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010103 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000130 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00039 0.00042 0.00088 0.00130 2.54629 R2 2.77419 0.00005 -0.00047 -0.00011 -0.00057 2.77362 R3 2.06144 -0.00012 0.00004 -0.00037 -0.00033 2.06111 R4 2.78419 -0.00135 -0.00157 -0.00392 -0.00549 2.77870 R5 2.06007 0.00012 -0.00018 0.00065 0.00048 2.06055 R6 2.54486 0.00035 0.00041 0.00089 0.00130 2.54616 R7 2.05988 0.00026 -0.00020 0.00095 0.00075 2.06062 R8 2.77440 -0.00032 -0.00044 -0.00095 -0.00139 2.77301 R9 2.06150 -0.00010 0.00005 -0.00036 -0.00031 2.06119 R10 2.65828 0.00007 0.00000 0.00046 0.00047 2.65875 R11 2.66216 -0.00027 0.00014 -0.00051 -0.00037 2.66179 R12 2.63386 0.00005 -0.00007 0.00008 0.00001 2.63387 R13 2.05575 -0.00007 -0.00000 -0.00020 -0.00021 2.05554 R14 2.63620 0.00008 -0.00005 0.00032 0.00027 2.63648 R15 2.05393 -0.00001 -0.00007 0.00003 -0.00004 2.05390 R16 2.64314 -0.00010 -0.00001 -0.00022 -0.00023 2.64291 R17 2.05332 0.00000 -0.00002 0.00002 0.00000 2.05332 R18 2.62878 0.00019 -0.00012 0.00048 0.00036 2.62914 R19 2.05419 -0.00003 -0.00002 -0.00005 -0.00007 2.05412 R20 2.05250 0.00010 -0.00008 0.00028 0.00020 2.05269 R21 2.66185 0.00001 0.00011 0.00000 0.00011 2.66196 R22 2.65849 -0.00009 0.00003 0.00003 0.00006 2.65855 R23 2.62921 -0.00005 -0.00007 -0.00003 -0.00010 2.62911 R24 2.05285 -0.00011 -0.00004 -0.00023 -0.00027 2.05258 R25 2.64323 -0.00021 -0.00000 -0.00052 -0.00052 2.64271 R26 2.05417 -0.00002 -0.00002 -0.00002 -0.00004 2.05413 R27 2.63652 -0.00008 -0.00001 0.00001 -0.00001 2.63651 R28 2.05335 -0.00001 -0.00002 -0.00001 -0.00003 2.05332 R29 2.63420 -0.00011 -0.00003 -0.00038 -0.00041 2.63379 R30 2.05399 -0.00003 -0.00006 -0.00003 -0.00010 2.05389 R31 2.05570 -0.00006 -0.00001 -0.00017 -0.00017 2.05553 A1 2.22171 0.00043 -0.00024 0.00187 0.00163 2.22334 A2 2.05817 -0.00033 0.00017 -0.00189 -0.00172 2.05645 A3 2.00330 -0.00010 0.00007 0.00002 0.00009 2.00340 A4 2.15648 0.00040 -0.00046 0.00130 0.00034 2.15682 A5 2.08260 0.00058 -0.00069 0.00035 -0.00084 2.08177 A6 2.03420 -0.00052 0.00003 -0.00198 -0.00246 2.03175 A7 2.15522 0.00060 -0.00060 0.00230 0.00120 2.15642 A8 2.03307 -0.00036 -0.00010 -0.00105 -0.00165 2.03142 A9 2.08481 0.00024 -0.00044 -0.00121 -0.00214 2.08267 A10 2.22630 -0.00063 0.00028 -0.00190 -0.00162 2.22468 A11 2.05592 0.00021 -0.00009 0.00013 0.00003 2.05595 A12 2.00097 0.00042 -0.00019 0.00177 0.00158 2.00255 A13 2.07232 0.00033 -0.00005 0.00085 0.00080 2.07312 A14 2.15548 -0.00056 0.00024 -0.00167 -0.00143 2.15405 A15 2.05538 0.00023 -0.00019 0.00082 0.00063 2.05601 A16 2.11825 -0.00021 0.00013 -0.00081 -0.00069 2.11756 A17 2.07708 0.00005 -0.00003 -0.00008 -0.00012 2.07696 A18 2.08786 0.00016 -0.00009 0.00089 0.00080 2.08865 A19 2.09549 0.00004 0.00001 0.00019 0.00020 2.09570 A20 2.08857 0.00014 -0.00017 0.00120 0.00103 2.08960 A21 2.09912 -0.00017 0.00016 -0.00139 -0.00123 2.09789 A22 2.08367 0.00005 -0.00007 0.00026 0.00019 2.08386 A23 2.10240 -0.00022 0.00025 -0.00172 -0.00147 2.10093 A24 2.09711 0.00017 -0.00018 0.00146 0.00128 2.09838 A25 2.10290 -0.00004 0.00006 -0.00020 -0.00014 2.10276 A26 2.09299 0.00010 -0.00013 0.00079 0.00066 2.09365 A27 2.08729 -0.00006 0.00007 -0.00059 -0.00053 2.08676 A28 2.11065 -0.00007 0.00006 -0.00025 -0.00019 2.11045 A29 2.09273 -0.00016 0.00009 -0.00085 -0.00076 2.09197 A30 2.07975 0.00023 -0.00015 0.00110 0.00095 2.08070 A31 2.15268 0.00028 -0.00008 0.00088 0.00079 2.15347 A32 2.07426 -0.00025 0.00017 -0.00090 -0.00072 2.07354 A33 2.05624 -0.00003 -0.00009 0.00002 -0.00007 2.05617 A34 2.11039 0.00001 0.00003 0.00006 0.00009 2.11048 A35 2.09099 0.00012 -0.00011 0.00062 0.00051 2.09150 A36 2.08175 -0.00013 0.00008 -0.00069 -0.00062 2.08113 A37 2.10264 -0.00001 0.00003 -0.00012 -0.00009 2.10256 A38 2.08733 -0.00005 0.00007 -0.00046 -0.00039 2.08694 A39 2.09320 0.00006 -0.00010 0.00058 0.00048 2.09368 A40 2.08395 0.00001 -0.00004 0.00009 0.00005 2.08399 A41 2.09730 0.00015 -0.00016 0.00124 0.00108 2.09838 A42 2.10193 -0.00016 0.00020 -0.00131 -0.00112 2.10081 A43 2.09562 0.00005 0.00003 0.00017 0.00020 2.09582 A44 2.09845 -0.00012 0.00008 -0.00085 -0.00077 2.09768 A45 2.08911 0.00007 -0.00011 0.00068 0.00057 2.08968 A46 2.11748 -0.00002 0.00004 -0.00021 -0.00017 2.11731 A47 2.07767 -0.00008 0.00003 -0.00061 -0.00057 2.07709 A48 2.08803 0.00010 -0.00007 0.00082 0.00075 2.08878 D1 -3.06427 -0.00169 0.01012 0.00393 0.01403 -3.05024 D2 -0.07880 0.00189 -0.00905 0.00123 -0.00779 -0.08658 D3 0.07783 -0.00170 0.01075 0.00483 0.01556 0.09338 D4 3.06330 0.00188 -0.00842 0.00213 -0.00626 3.05704 D5 -0.12759 -0.00003 0.00004 -0.00770 -0.00766 -0.13525 D6 3.01221 -0.00002 -0.00012 -0.00717 -0.00729 3.00492 D7 3.01352 -0.00001 -0.00058 -0.00857 -0.00915 3.00437 D8 -0.12987 -0.00001 -0.00073 -0.00805 -0.00878 -0.13865 D9 2.09440 0.00758 0.00000 0.00000 -0.00000 2.09440 D10 -0.89385 0.00399 0.01880 -0.00019 0.01861 -0.87525 D11 -0.89506 0.00401 0.01868 0.00245 0.02112 -0.87395 D12 2.39987 0.00042 0.03748 0.00226 0.03972 2.43959 D13 -3.06286 -0.00173 0.01029 0.00269 0.01296 -3.04990 D14 0.07971 -0.00174 0.01098 0.00435 0.01530 0.09501 D15 -0.07892 0.00191 -0.00905 0.00292 -0.00611 -0.08503 D16 3.06366 0.00191 -0.00836 0.00457 -0.00377 3.05989 D17 3.01186 0.00003 -0.00010 0.01522 0.01512 3.02698 D18 -0.12752 0.00002 0.00010 0.01564 0.01575 -0.11178 D19 -0.13069 0.00003 -0.00077 0.01362 0.01284 -0.11785 D20 3.01312 0.00002 -0.00057 0.01403 0.01347 3.02658 D21 -3.13204 0.00002 0.00006 0.00130 0.00137 -3.13068 D22 0.00684 -0.00002 0.00024 -0.00137 -0.00113 0.00571 D23 0.00746 0.00003 -0.00013 0.00090 0.00078 0.00824 D24 -3.13684 -0.00001 0.00005 -0.00177 -0.00172 -3.13856 D25 3.13198 -0.00000 -0.00010 -0.00023 -0.00032 3.13165 D26 -0.02105 -0.00001 -0.00015 -0.00021 -0.00036 -0.02140 D27 -0.00742 -0.00001 0.00011 0.00019 0.00029 -0.00713 D28 3.12274 -0.00002 0.00006 0.00020 0.00026 3.12300 D29 -0.00250 -0.00003 0.00010 -0.00178 -0.00168 -0.00417 D30 3.14074 -0.00003 0.00013 -0.00162 -0.00148 3.13926 D31 -3.14136 0.00001 -0.00007 0.00091 0.00084 -3.14052 D32 0.00188 0.00001 -0.00004 0.00107 0.00103 0.00291 D33 -0.00271 0.00002 -0.00005 0.00154 0.00148 -0.00122 D34 -3.14017 0.00003 -0.00011 0.00210 0.00199 -3.13818 D35 3.13723 0.00001 -0.00008 0.00137 0.00129 3.13852 D36 -0.00023 0.00003 -0.00014 0.00193 0.00179 0.00156 D37 0.00272 -0.00000 0.00003 -0.00046 -0.00043 0.00230 D38 -3.13476 0.00002 -0.00009 0.00104 0.00095 -3.13381 D39 3.14020 -0.00001 0.00009 -0.00102 -0.00093 3.13927 D40 0.00271 0.00001 -0.00003 0.00047 0.00045 0.00316 D41 0.00246 -0.00000 -0.00006 -0.00041 -0.00047 0.00199 D42 -3.12779 0.00001 -0.00001 -0.00041 -0.00042 -3.12821 D43 3.13996 -0.00002 0.00006 -0.00190 -0.00184 3.13812 D44 0.00971 -0.00001 0.00010 -0.00190 -0.00179 0.00792 D45 3.12997 0.00005 -0.00032 0.00285 0.00253 3.13250 D46 -0.02269 0.00001 -0.00033 0.00076 0.00043 -0.02226 D47 -0.00985 0.00004 -0.00017 0.00233 0.00216 -0.00768 D48 3.12068 0.00001 -0.00018 0.00025 0.00007 3.12074 D49 -3.12993 -0.00004 0.00030 -0.00194 -0.00164 -3.13157 D50 0.00586 -0.00000 0.00013 0.00014 0.00027 0.00613 D51 0.00997 -0.00003 0.00016 -0.00144 -0.00129 0.00868 D52 -3.13742 0.00000 -0.00002 0.00064 0.00062 -3.13680 D53 0.00368 -0.00003 0.00008 -0.00159 -0.00151 0.00217 D54 3.13914 -0.00001 -0.00004 -0.00047 -0.00051 3.13863 D55 -3.12690 0.00000 0.00009 0.00047 0.00056 -3.12633 D56 0.00856 0.00003 -0.00003 0.00159 0.00157 0.01013 D57 0.00270 0.00000 0.00003 -0.00011 -0.00008 0.00262 D58 3.13824 0.00003 -0.00013 0.00161 0.00148 3.13972 D59 -3.13274 -0.00002 0.00015 -0.00123 -0.00108 -3.13382 D60 0.00281 0.00001 -0.00002 0.00049 0.00048 0.00328 D61 -0.00261 0.00001 -0.00004 0.00099 0.00095 -0.00166 D62 3.13810 -0.00001 0.00002 -0.00065 -0.00064 3.13746 D63 -3.13814 -0.00002 0.00012 -0.00074 -0.00062 -3.13876 D64 0.00257 -0.00004 0.00018 -0.00239 -0.00221 0.00036 D65 -0.00387 0.00000 -0.00005 -0.00020 -0.00025 -0.00412 D66 -3.13963 -0.00003 0.00012 -0.00229 -0.00217 3.14139 D67 3.13860 0.00002 -0.00011 0.00144 0.00133 3.13993 D68 0.00284 -0.00001 0.00007 -0.00065 -0.00058 0.00225 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.084630 0.001800 NO RMS Displacement 0.021856 0.001200 NO Predicted change in Energy=-2.783128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371353 -0.626277 0.178591 2 6 0 0.164647 0.165142 1.128301 3 6 0 1.405583 -0.155559 1.848975 4 6 0 2.503028 0.625798 1.826468 5 6 0 3.813932 0.340892 2.421159 6 6 0 4.878700 1.225391 2.169291 7 6 0 6.148896 0.999180 2.696613 8 6 0 6.384878 -0.119450 3.496273 9 6 0 5.336781 -1.006307 3.762666 10 6 0 4.069578 -0.780182 3.234716 11 1 0 3.267437 -1.475469 3.465062 12 1 0 5.508675 -1.876845 4.390495 13 1 0 7.372415 -0.298845 3.912476 14 1 0 6.953229 1.698433 2.483557 15 1 0 4.702284 2.099101 1.545831 16 1 0 2.432709 1.586983 1.315708 17 6 0 -1.539179 -0.341887 -0.663755 18 6 0 -2.375647 0.776066 -0.477238 19 6 0 -3.464155 1.002010 -1.313730 20 6 0 -3.751018 0.117917 -2.358616 21 6 0 -2.936752 -0.997875 -2.554853 22 6 0 -1.847226 -1.223899 -1.715595 23 1 0 -1.216857 -2.096012 -1.874426 24 1 0 -3.150255 -1.695343 -3.360613 25 1 0 -4.603157 0.297204 -3.008500 26 1 0 -4.096835 1.870266 -1.148166 27 1 0 -2.179598 1.467786 0.336930 28 1 0 0.097663 -1.594321 -0.001744 29 1 0 -0.235044 1.169161 1.273742 30 1 0 1.468980 -1.153060 2.284886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347437 0.000000 3 C 2.483799 1.470422 0.000000 4 C 3.541928 2.483478 1.347371 0.000000 5 C 4.845734 3.875520 2.524679 1.467412 0.000000 6 C 5.912242 4.942679 3.751288 2.474036 1.406949 7 C 7.176084 6.242312 4.954889 3.766818 2.441572 8 C 7.543907 6.661798 5.244833 4.290967 2.824455 9 C 6.750763 5.921413 4.454245 3.800366 2.435909 10 C 5.393092 4.536420 3.067132 2.532591 1.408558 11 H 4.976224 4.216558 2.796498 2.772117 2.165077 12 H 7.340217 6.585610 5.124209 4.676684 3.415962 13 H 8.603200 7.740726 6.315192 5.377483 3.911022 14 H 8.022882 7.090313 5.883566 4.624565 3.420818 15 H 5.919359 4.950219 4.005449 2.661974 2.155613 16 H 3.748908 2.683441 2.091844 1.090733 2.163918 17 C 1.467734 2.524196 3.875584 4.845313 6.216002 18 C 2.532562 3.066606 4.536175 5.397324 6.848428 19 C 3.800496 4.453321 5.920897 6.753492 8.207133 20 C 4.291082 5.243401 6.661017 7.542278 8.951226 21 C 3.767105 4.953475 6.241721 7.171018 8.492629 22 C 2.474529 3.750308 4.942497 5.906970 7.184011 23 H 2.662683 4.004715 4.950381 5.911211 7.049780 24 H 4.625059 5.882205 7.089880 8.015804 9.277664 25 H 5.377596 6.313677 7.739833 8.601323 10.016512 26 H 4.676776 5.123474 6.585091 7.345430 8.812452 27 H 2.771268 2.796183 4.216047 4.985445 6.444867 28 H 1.090690 2.092175 2.684372 3.749275 4.840059 29 H 2.107494 1.090395 2.185734 2.845662 4.289150 30 H 2.846191 2.185551 1.090434 2.108017 2.783750 6 7 8 9 10 6 C 0.000000 7 C 1.393785 0.000000 8 C 2.416206 1.395163 0.000000 9 C 2.780136 2.412049 1.398566 0.000000 10 C 2.410837 2.789131 2.421899 1.391283 0.000000 11 H 3.401446 3.875204 3.399735 2.142630 1.086238 12 H 3.867103 3.398623 2.157730 1.086993 2.146974 13 H 3.403029 2.158748 1.086571 2.160267 3.405845 14 H 2.150861 1.086876 2.157155 3.400683 3.875980 15 H 1.087747 2.151002 3.399605 3.867881 3.397488 16 H 2.615765 4.007800 4.825600 4.598521 3.459104 17 C 7.188302 8.496883 8.952429 8.204479 6.844584 18 C 7.735086 9.098952 9.661135 8.979709 7.598778 19 C 9.043482 10.416026 11.018042 10.356621 8.978959 20 C 9.808184 11.150796 11.707794 11.014629 9.656793 21 C 9.399029 10.682469 11.148119 10.409730 9.091489 22 C 8.144289 9.399341 9.805657 9.037070 7.727291 23 H 8.033629 9.204832 9.515124 8.712889 7.468677 24 H 10.177163 11.420361 11.849856 11.101606 9.821501 25 H 10.843278 12.192118 12.775860 12.097528 10.740337 26 H 9.590704 10.977983 11.635983 11.017443 9.639752 27 H 7.296292 8.668997 9.265583 8.622805 7.245876 28 H 5.960074 7.115111 7.344416 6.478032 5.187832 29 H 5.191874 6.542794 7.100953 6.478630 5.116164 30 H 4.158916 5.167521 5.167384 4.143097 2.793622 11 12 13 14 15 11 H 0.000000 12 H 2.457779 0.000000 13 H 4.293655 2.488396 0.000000 14 H 4.962063 4.301832 2.491314 0.000000 15 H 4.303462 4.954849 4.298925 2.471157 0.000000 16 H 3.833420 5.560035 5.890692 4.670267 2.337989 17 C 6.437056 8.807598 10.017997 9.283828 7.056667 18 C 7.242619 9.638220 10.744754 9.830818 7.479327 19 C 8.619112 11.015338 12.101104 11.109738 8.721893 20 C 9.258121 11.630627 12.776191 11.854348 9.519879 21 C 8.657912 10.969763 12.189911 11.422232 9.206614 22 C 7.284385 9.582273 10.841249 10.179435 8.035876 23 H 7.000293 9.194023 10.511596 10.007005 8.020808 24 H 9.371497 11.622809 12.867580 12.155346 10.006666 25 H 10.343869 12.716948 13.844476 12.871527 10.515702 26 H 9.311730 11.703992 12.722376 11.632835 9.205133 27 H 6.936725 9.312760 10.351158 9.384548 7.015718 28 H 4.698972 6.975001 8.361902 8.001109 6.102367 29 H 4.905439 7.209897 8.184828 7.308560 5.031504 30 H 2.175134 4.612655 6.182983 6.184454 4.645106 16 17 18 19 20 16 H 0.000000 17 C 4.838874 0.000000 18 C 5.195433 1.408646 0.000000 19 C 6.482988 2.435993 1.391266 0.000000 20 C 7.341477 2.824218 2.421650 1.398463 0.000000 21 C 7.105902 2.441268 2.788941 2.412070 1.395181 22 C 5.950436 1.406843 2.410937 2.780401 2.416273 23 H 6.087753 2.155591 3.397611 3.868135 3.399690 24 H 7.988187 3.420593 3.875788 3.400585 2.157041 25 H 8.358571 3.910784 3.405643 2.160168 1.086570 26 H 6.984688 3.416120 2.147070 1.086997 2.157662 27 H 4.716523 2.164815 1.086178 2.142828 3.399629 28 H 4.160386 2.164740 3.458625 4.598781 4.826898 29 H 2.700601 2.781713 2.793319 4.141269 5.163449 30 H 3.062011 4.289698 5.111948 6.475353 7.101118 21 22 23 24 25 21 C 0.000000 22 C 1.393740 0.000000 23 H 2.151029 1.087737 0.000000 24 H 1.086873 2.150867 2.471298 0.000000 25 H 2.158687 3.403016 4.298911 2.491014 0.000000 26 H 3.398646 3.867374 4.955107 4.301686 2.488319 27 H 3.874943 3.401250 4.303211 4.961793 4.293694 28 H 4.010211 2.618604 2.342349 4.673455 5.892042 29 H 5.162695 4.154756 4.640719 6.179084 6.178860 30 H 6.546575 5.196738 5.040115 7.314579 8.184990 26 27 28 29 30 26 H 0.000000 27 H 2.458312 0.000000 28 H 5.559807 3.831073 0.000000 29 H 4.612007 2.179010 3.061763 0.000000 30 H 7.204488 4.896478 2.702573 3.052675 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2935362 0.1461534 0.1433563 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2048491663 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001138 0.000468 0.001812 Rot= 1.000000 -0.000013 -0.000083 -0.000032 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.105093382 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004268383 -0.003628531 0.005394483 2 6 0.005086680 0.007270521 -0.005022245 3 6 0.001652115 -0.007468680 -0.006769652 4 6 -0.002583085 0.003897925 0.006252951 5 6 0.000143759 -0.000074514 0.000030463 6 6 0.000041560 -0.000032659 -0.000105966 7 6 -0.000093593 0.000029117 0.000005071 8 6 -0.000079620 -0.000089754 0.000037118 9 6 0.000069482 0.000075257 0.000067492 10 6 -0.000029306 -0.000024757 0.000044717 11 1 0.000022861 0.000028446 -0.000020435 12 1 -0.000000062 -0.000020669 -0.000026295 13 1 0.000019622 0.000014984 -0.000040009 14 1 0.000018247 -0.000009799 0.000026560 15 1 -0.000019571 0.000004697 0.000024090 16 1 -0.000049359 0.000021887 0.000013064 17 6 -0.000027421 0.000084426 0.000027909 18 6 0.000092480 -0.000065485 0.000067031 19 6 -0.000033164 0.000002806 -0.000079723 20 6 0.000010922 0.000090735 0.000000692 21 6 0.000000184 -0.000039826 0.000039232 22 6 -0.000017613 -0.000082530 0.000010154 23 1 0.000019002 0.000017417 -0.000002806 24 1 -0.000006824 0.000015064 -0.000020324 25 1 -0.000001243 -0.000035688 -0.000015375 26 1 0.000006192 -0.000002746 0.000019242 27 1 -0.000003089 0.000009889 0.000007496 28 1 0.000027662 -0.000020723 -0.000002236 29 1 -0.000054876 0.000046183 0.000002772 30 1 0.000056443 -0.000012993 0.000034530 ------------------------------------------------------------------- Cartesian Forces: Max 0.007468680 RMS 0.001914593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008172416 RMS 0.000959314 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 11 out of 31 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= -2.62D-05 DEPred=-2.78D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.9424D+00 2.0377D-01 Trust test= 9.40D-01 RLast= 6.79D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00112 0.00906 0.01579 0.01621 Eigenvalues --- 0.01747 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01773 0.01777 0.01801 0.01851 Eigenvalues --- 0.01918 0.02074 0.02264 0.02290 0.02391 Eigenvalues --- 0.02428 0.02629 0.02685 0.02768 0.02793 Eigenvalues --- 0.03183 0.10786 0.12514 0.14291 0.15023 Eigenvalues --- 0.15710 0.15897 0.15956 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16063 0.16082 0.16097 Eigenvalues --- 0.16536 0.20602 0.21433 0.21849 0.22000 Eigenvalues --- 0.22015 0.22374 0.22500 0.22854 0.23705 Eigenvalues --- 0.26098 0.26424 0.30645 0.32302 0.33439 Eigenvalues --- 0.34759 0.34805 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34820 0.34847 Eigenvalues --- 0.34870 0.35070 0.35127 0.35771 0.36374 Eigenvalues --- 0.38241 0.38357 0.39402 0.40862 0.41780 Eigenvalues --- 0.41803 0.41884 0.42225 0.42724 0.43803 Eigenvalues --- 0.49617 0.62745 0.651231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.64978299D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64919 0.35081 Iteration 1 RMS(Cart)= 0.01270476 RMS(Int)= 0.00005640 Iteration 2 RMS(Cart)= 0.00008859 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54629 -0.00002 -0.00046 0.00063 0.00017 2.54646 R2 2.77362 -0.00006 0.00020 -0.00059 -0.00039 2.77322 R3 2.06111 0.00003 0.00012 -0.00000 0.00011 2.06122 R4 2.77870 -0.00011 0.00193 -0.00339 -0.00146 2.77724 R5 2.06055 0.00006 -0.00017 0.00040 0.00023 2.06078 R6 2.54616 0.00004 -0.00046 0.00075 0.00030 2.54646 R7 2.06062 0.00003 -0.00026 0.00042 0.00015 2.06078 R8 2.77301 0.00012 0.00049 -0.00020 0.00029 2.77330 R9 2.06119 0.00002 0.00011 -0.00003 0.00008 2.06126 R10 2.65875 -0.00004 -0.00016 0.00011 -0.00005 2.65870 R11 2.66179 0.00003 0.00013 0.00002 0.00015 2.66194 R12 2.63387 -0.00004 -0.00001 -0.00005 -0.00006 2.63382 R13 2.05554 -0.00001 0.00007 -0.00009 -0.00001 2.05553 R14 2.63648 0.00002 -0.00010 0.00016 0.00006 2.63654 R15 2.05390 0.00000 0.00001 0.00000 0.00002 2.05392 R16 2.64291 -0.00009 0.00008 -0.00023 -0.00015 2.64276 R17 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 R18 2.62914 0.00001 -0.00013 0.00019 0.00006 2.62920 R19 2.05412 0.00000 0.00003 -0.00001 0.00001 2.05413 R20 2.05269 -0.00004 -0.00007 -0.00001 -0.00008 2.05262 R21 2.66196 -0.00007 -0.00004 -0.00002 -0.00006 2.66189 R22 2.65855 0.00002 -0.00002 0.00010 0.00008 2.65863 R23 2.62911 0.00006 0.00003 0.00006 0.00010 2.62921 R24 2.05258 0.00001 0.00010 -0.00006 0.00004 2.05262 R25 2.64271 -0.00001 0.00018 -0.00013 0.00006 2.64277 R26 2.05413 -0.00000 0.00002 -0.00002 -0.00000 2.05413 R27 2.63651 0.00003 0.00000 0.00004 0.00004 2.63655 R28 2.05332 0.00000 0.00001 0.00000 0.00001 2.05333 R29 2.63379 0.00000 0.00014 -0.00010 0.00004 2.63383 R30 2.05389 0.00001 0.00003 -0.00000 0.00003 2.05392 R31 2.05553 -0.00000 0.00006 -0.00006 0.00000 2.05553 A1 2.22334 -0.00004 -0.00057 0.00048 -0.00009 2.22325 A2 2.05645 0.00000 0.00060 -0.00041 0.00019 2.05664 A3 2.00340 0.00003 -0.00003 -0.00007 -0.00011 2.00329 A4 2.15682 0.00038 -0.00012 0.00160 0.00150 2.15832 A5 2.08177 0.00047 0.00029 -0.00152 -0.00121 2.08056 A6 2.03175 -0.00025 0.00086 -0.00126 -0.00038 2.03137 A7 2.15642 0.00039 -0.00042 0.00198 0.00157 2.15800 A8 2.03142 -0.00022 0.00058 -0.00071 -0.00012 2.03130 A9 2.08267 0.00043 0.00075 -0.00257 -0.00180 2.08087 A10 2.22468 -0.00009 0.00057 -0.00150 -0.00093 2.22375 A11 2.05595 0.00000 -0.00001 0.00033 0.00032 2.05627 A12 2.00255 0.00009 -0.00055 0.00117 0.00061 2.00316 A13 2.07312 -0.00001 -0.00028 0.00049 0.00021 2.07333 A14 2.15405 -0.00001 0.00050 -0.00079 -0.00029 2.15376 A15 2.05601 0.00002 -0.00022 0.00031 0.00008 2.05610 A16 2.11756 -0.00005 0.00024 -0.00046 -0.00022 2.11734 A17 2.07696 0.00001 0.00004 0.00001 0.00005 2.07701 A18 2.08865 0.00004 -0.00028 0.00045 0.00017 2.08883 A19 2.09570 0.00003 -0.00007 0.00024 0.00017 2.09587 A20 2.08960 0.00002 -0.00036 0.00036 0.00000 2.08960 A21 2.09789 -0.00005 0.00043 -0.00061 -0.00018 2.09771 A22 2.08386 0.00002 -0.00007 0.00012 0.00005 2.08391 A23 2.10093 -0.00005 0.00052 -0.00072 -0.00020 2.10073 A24 2.09838 0.00003 -0.00045 0.00060 0.00015 2.09853 A25 2.10276 -0.00003 0.00005 -0.00019 -0.00014 2.10262 A26 2.09365 0.00003 -0.00023 0.00037 0.00014 2.09379 A27 2.08676 0.00001 0.00018 -0.00018 0.00000 2.08676 A28 2.11045 0.00001 0.00007 -0.00002 0.00004 2.11050 A29 2.09197 -0.00002 0.00027 -0.00051 -0.00024 2.09173 A30 2.08070 0.00001 -0.00033 0.00052 0.00018 2.08089 A31 2.15347 -0.00003 -0.00028 0.00035 0.00007 2.15355 A32 2.07354 -0.00002 0.00025 -0.00039 -0.00014 2.07341 A33 2.05617 0.00004 0.00002 0.00004 0.00006 2.05623 A34 2.11048 -0.00002 -0.00003 -0.00001 -0.00004 2.11045 A35 2.09150 0.00001 -0.00018 0.00031 0.00013 2.09163 A36 2.08113 0.00000 0.00022 -0.00030 -0.00008 2.08105 A37 2.10256 -0.00000 0.00003 -0.00000 0.00003 2.10259 A38 2.08694 -0.00002 0.00014 -0.00031 -0.00018 2.08676 A39 2.09368 0.00002 -0.00017 0.00032 0.00015 2.09383 A40 2.08399 -0.00000 -0.00002 -0.00003 -0.00004 2.08395 A41 2.09838 0.00004 -0.00038 0.00060 0.00022 2.09860 A42 2.10081 -0.00004 0.00039 -0.00057 -0.00018 2.10063 A43 2.09582 0.00000 -0.00007 0.00011 0.00004 2.09587 A44 2.09768 -0.00002 0.00027 -0.00032 -0.00005 2.09763 A45 2.08968 0.00002 -0.00020 0.00021 0.00001 2.08968 A46 2.11731 -0.00003 0.00006 -0.00011 -0.00005 2.11725 A47 2.07709 -0.00000 0.00020 -0.00021 -0.00001 2.07709 A48 2.08878 0.00003 -0.00026 0.00032 0.00006 2.08884 D1 -3.05024 -0.00203 -0.00492 0.00665 0.00173 -3.04851 D2 -0.08658 0.00206 0.00273 -0.00165 0.00108 -0.08551 D3 0.09338 -0.00204 -0.00546 0.00790 0.00245 0.09583 D4 3.05704 0.00205 0.00220 -0.00040 0.00180 3.05884 D5 -0.13525 0.00001 0.00269 0.00956 0.01225 -0.12300 D6 3.00492 0.00000 0.00256 0.00906 0.01162 3.01654 D7 3.00437 0.00002 0.00321 0.00834 0.01155 3.01592 D8 -0.13865 0.00001 0.00308 0.00784 0.01092 -0.12773 D9 2.09440 0.00817 0.00000 0.00000 0.00000 2.09440 D10 -0.87525 0.00414 -0.00653 0.00903 0.00250 -0.87275 D11 -0.87395 0.00412 -0.00741 0.00813 0.00072 -0.87323 D12 2.43959 0.00009 -0.01393 0.01715 0.00322 2.44281 D13 -3.04990 -0.00203 -0.00455 0.00575 0.00120 -3.04870 D14 0.09501 -0.00203 -0.00537 0.00437 -0.00099 0.09402 D15 -0.08503 0.00205 0.00214 -0.00334 -0.00120 -0.08623 D16 3.05989 0.00205 0.00132 -0.00472 -0.00340 3.05649 D17 3.02698 -0.00001 -0.00531 -0.02111 -0.02641 3.00057 D18 -0.11178 -0.00002 -0.00552 -0.02201 -0.02753 -0.13931 D19 -0.11785 -0.00002 -0.00451 -0.01977 -0.02427 -0.14212 D20 3.02658 -0.00003 -0.00472 -0.02067 -0.02540 3.00119 D21 -3.13068 -0.00002 -0.00048 0.00078 0.00030 -3.13037 D22 0.00571 0.00001 0.00040 0.00063 0.00102 0.00673 D23 0.00824 -0.00001 -0.00027 0.00164 0.00136 0.00960 D24 -3.13856 0.00002 0.00060 0.00148 0.00208 -3.13648 D25 3.13165 0.00001 0.00011 -0.00083 -0.00072 3.13093 D26 -0.02140 0.00002 0.00013 -0.00242 -0.00230 -0.02370 D27 -0.00713 -0.00000 -0.00010 -0.00173 -0.00183 -0.00896 D28 3.12300 0.00001 -0.00009 -0.00332 -0.00341 3.11959 D29 -0.00417 0.00002 0.00059 -0.00027 0.00032 -0.00385 D30 3.13926 0.00001 0.00052 -0.00024 0.00028 3.13954 D31 -3.14052 -0.00001 -0.00029 -0.00011 -0.00041 -3.14093 D32 0.00291 -0.00002 -0.00036 -0.00008 -0.00044 0.00247 D33 -0.00122 -0.00002 -0.00052 -0.00104 -0.00156 -0.00278 D34 -3.13818 -0.00003 -0.00070 -0.00003 -0.00072 -3.13891 D35 3.13852 -0.00001 -0.00045 -0.00107 -0.00153 3.13700 D36 0.00156 -0.00002 -0.00063 -0.00006 -0.00069 0.00087 D37 0.00230 0.00001 0.00015 0.00095 0.00110 0.00339 D38 -3.13381 -0.00001 -0.00033 0.00125 0.00092 -3.13289 D39 3.13927 0.00002 0.00033 -0.00007 0.00026 3.13952 D40 0.00316 -0.00001 -0.00016 0.00024 0.00008 0.00324 D41 0.00199 0.00000 0.00016 0.00046 0.00063 0.00262 D42 -3.12821 -0.00001 0.00015 0.00205 0.00220 -3.12601 D43 3.13812 0.00002 0.00064 0.00016 0.00081 3.13892 D44 0.00792 0.00002 0.00063 0.00175 0.00238 0.01029 D45 3.13250 -0.00003 -0.00089 0.00001 -0.00088 3.13162 D46 -0.02226 -0.00001 -0.00015 0.00092 0.00077 -0.02149 D47 -0.00768 -0.00002 -0.00076 0.00051 -0.00025 -0.00794 D48 3.12074 -0.00001 -0.00002 0.00142 0.00139 3.12214 D49 -3.13157 0.00002 0.00057 0.00016 0.00074 -3.13083 D50 0.00613 -0.00000 -0.00009 -0.00010 -0.00019 0.00594 D51 0.00868 0.00001 0.00045 -0.00031 0.00014 0.00882 D52 -3.13680 -0.00001 -0.00022 -0.00057 -0.00078 -3.13759 D53 0.00217 0.00001 0.00053 -0.00058 -0.00005 0.00212 D54 3.13863 0.00001 0.00018 0.00031 0.00048 3.13912 D55 -3.12633 -0.00001 -0.00020 -0.00149 -0.00169 -3.12802 D56 0.01013 -0.00001 -0.00055 -0.00061 -0.00116 0.00897 D57 0.00262 0.00001 0.00003 0.00044 0.00047 0.00308 D58 3.13972 -0.00000 -0.00052 0.00058 0.00006 3.13979 D59 -3.13382 0.00001 0.00038 -0.00045 -0.00007 -3.13389 D60 0.00328 0.00000 -0.00017 -0.00030 -0.00047 0.00281 D61 -0.00166 -0.00002 -0.00033 -0.00024 -0.00057 -0.00223 D62 3.13746 0.00000 0.00022 0.00013 0.00035 3.13782 D63 -3.13876 -0.00000 0.00022 -0.00039 -0.00017 -3.13893 D64 0.00036 0.00002 0.00077 -0.00002 0.00075 0.00112 D65 -0.00412 0.00000 0.00009 0.00018 0.00027 -0.00385 D66 3.14139 0.00003 0.00076 0.00044 0.00121 -3.14059 D67 3.13993 -0.00002 -0.00047 -0.00018 -0.00065 3.13928 D68 0.00225 0.00001 0.00020 0.00008 0.00028 0.00254 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.053928 0.001800 NO RMS Displacement 0.012707 0.001200 NO Predicted change in Energy=-2.273999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367053 -0.629734 0.171263 2 6 0 0.163423 0.153715 1.130757 3 6 0 1.406780 -0.164123 1.846939 4 6 0 2.498116 0.626243 1.835055 5 6 0 3.811019 0.342398 2.426210 6 6 0 4.877807 1.220452 2.160847 7 6 0 6.149605 0.994138 2.684169 8 6 0 6.385382 -0.118091 3.492827 9 6 0 5.335011 -0.997579 3.773874 10 6 0 4.065974 -0.771148 3.250395 11 1 0 3.261442 -1.459193 3.493599 12 1 0 5.506472 -1.862570 4.409451 13 1 0 7.374503 -0.297540 3.905229 14 1 0 6.955580 1.688334 2.460976 15 1 0 4.701470 2.089322 1.530650 16 1 0 2.421043 1.592954 1.335739 17 6 0 -1.536631 -0.343061 -0.667511 18 6 0 -2.372550 0.774460 -0.476253 19 6 0 -3.462368 1.003147 -1.310378 20 6 0 -3.751036 0.122317 -2.357561 21 6 0 -2.937556 -0.993303 -2.558138 22 6 0 -1.846654 -1.222036 -1.721370 23 1 0 -1.216245 -2.093371 -1.884265 24 1 0 -3.152269 -1.688075 -3.365924 25 1 0 -4.604086 0.303590 -3.005707 26 1 0 -4.094252 1.871308 -1.141317 27 1 0 -2.174265 1.464584 0.338755 28 1 0 0.108153 -1.592603 -0.020570 29 1 0 -0.244822 1.152605 1.288190 30 1 0 1.480348 -1.167137 2.268571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347526 0.000000 3 C 2.484183 1.469651 0.000000 4 C 3.543286 2.483970 1.347529 0.000000 5 C 4.846247 3.875404 2.524378 1.467565 0.000000 6 C 5.906791 4.942107 3.750148 2.474298 1.406923 7 C 7.170668 6.241295 4.953474 3.766923 2.441371 8 C 7.542542 6.660782 5.243810 4.291046 2.824370 9 C 6.754824 5.920883 4.454068 3.800498 2.436039 10 C 5.399331 4.536313 3.067487 2.532600 1.408640 11 H 4.989178 4.216897 2.797941 2.771729 2.164967 12 H 7.347137 6.585090 5.124321 4.676741 3.416093 13 H 8.601427 7.739573 6.314117 5.377559 3.910938 14 H 8.014810 7.089282 5.881991 4.624802 3.420675 15 H 5.910255 4.949783 4.004127 2.662335 2.155615 16 H 3.750977 2.685195 2.092217 1.090774 2.164498 17 C 1.467527 2.524033 3.875325 4.845779 6.215973 18 C 2.532401 3.065773 4.534478 5.393283 6.844523 19 C 3.800334 4.452757 5.919440 6.750051 8.203709 20 C 4.290906 5.243314 6.660550 7.542140 8.950842 21 C 3.766869 4.953754 6.242236 7.174233 8.495357 22 C 2.474288 3.750697 4.943363 5.911118 7.187429 23 H 2.662434 4.005402 4.952186 5.918287 7.055959 24 H 4.624847 5.882699 7.090931 8.020792 9.282188 25 H 5.377423 6.313631 7.739343 8.601067 10.016048 26 H 4.676546 5.122523 6.582856 7.339502 8.806709 27 H 2.771324 2.794715 4.213216 4.977236 6.437422 28 H 1.090751 2.092424 2.685997 3.752139 4.841712 29 H 2.106940 1.090518 2.184894 2.846020 4.289682 30 H 2.846119 2.184848 1.090516 2.107131 2.781290 6 7 8 9 10 6 C 0.000000 7 C 1.393755 0.000000 8 C 2.416330 1.395195 0.000000 9 C 2.780387 2.412043 1.398487 0.000000 10 C 2.410945 2.788972 2.421758 1.391315 0.000000 11 H 3.401377 3.874983 3.399641 2.142739 1.086198 12 H 3.867359 3.398676 2.157752 1.087000 2.147010 13 H 3.403037 2.158656 1.086571 2.160286 3.405800 14 H 2.150844 1.086885 2.157084 3.400598 3.875830 15 H 1.087740 2.151076 3.399760 3.868124 3.397597 16 H 2.618253 4.009865 4.826664 4.598540 3.458422 17 C 7.182562 8.491176 8.950827 8.208152 6.849995 18 C 7.727928 9.091955 9.656687 8.978318 7.598118 19 C 9.036323 10.408963 11.013906 10.355984 8.979126 20 C 9.801981 11.144586 11.706058 11.018389 9.661940 21 C 9.394117 10.677462 11.148872 10.417762 9.101530 22 C 8.139762 9.394698 9.806781 9.045683 7.738275 23 H 8.030057 9.201035 9.518381 8.725494 7.484306 24 H 10.172848 11.415899 11.852177 11.112489 9.834605 25 H 10.836983 12.185787 12.774081 12.101297 10.745408 26 H 9.582574 10.969975 11.629949 11.013655 9.636336 27 H 7.287752 8.660779 9.258541 8.616932 7.239939 28 H 5.951593 7.106756 7.343143 6.486285 5.199841 29 H 5.196870 6.546951 7.101739 6.475836 5.112146 30 H 4.153903 5.161956 5.163202 4.141631 2.793966 11 12 13 14 15 11 H 0.000000 12 H 2.457978 0.000000 13 H 4.293733 2.488594 0.000000 14 H 4.961843 4.301789 2.490995 0.000000 15 H 4.303349 4.955096 4.298935 2.471297 0.000000 16 H 3.831218 5.559517 5.891775 4.673037 2.341947 17 C 6.448418 8.814179 10.016003 9.275324 7.047148 18 C 7.245054 9.638621 10.740186 9.822244 7.469824 19 C 8.622700 11.016755 12.096781 11.100731 8.712030 20 C 9.268878 11.637598 12.774053 11.844928 9.509581 21 C 8.675723 10.982010 12.190068 11.413011 9.196493 22 C 7.303752 9.595088 10.841726 10.170623 8.026122 23 H 7.026613 9.211898 10.514000 9.998056 8.010987 24 H 9.393676 11.638759 12.869195 12.145843 9.996318 25 H 10.354464 12.724001 13.842289 12.861882 10.505271 26 H 9.310259 11.701571 12.716283 11.623629 9.195197 27 H 6.931698 9.307752 10.344263 9.375924 7.006186 28 H 4.723390 6.988549 8.359959 7.988108 6.087808 29 H 4.896857 7.204924 8.185715 7.314931 5.040043 30 H 2.181350 4.612664 6.178665 6.178098 4.639469 16 17 18 19 20 16 H 0.000000 17 C 4.839871 0.000000 18 C 5.189584 1.408614 0.000000 19 C 6.477989 2.435984 1.391318 0.000000 20 C 7.341512 2.824258 2.421741 1.398493 0.000000 21 C 7.110949 2.441286 2.788990 2.412083 1.395202 22 C 5.956788 1.406886 2.410991 2.780447 2.416339 23 H 6.098138 2.155626 3.397645 3.868183 3.399772 24 H 7.995786 3.420640 3.875853 3.400604 2.157044 25 H 8.358412 3.910831 3.405820 2.160333 1.086576 26 H 6.975840 3.416042 2.147008 1.086997 2.157780 27 H 4.703968 2.164886 1.086199 2.142843 3.399707 28 H 4.163749 2.164533 3.458977 4.598929 4.826574 29 H 2.702407 2.780387 2.789889 4.138538 5.162027 30 H 3.061566 4.289737 5.113578 6.476840 7.101490 21 22 23 24 25 21 C 0.000000 22 C 1.393761 0.000000 23 H 2.151085 1.087738 0.000000 24 H 1.086889 2.150903 2.471390 0.000000 25 H 2.158604 3.403012 4.298897 2.490834 0.000000 26 H 3.398724 3.867420 4.955156 4.301792 2.488699 27 H 3.875025 3.401378 4.303332 4.961895 4.293875 28 H 4.009334 2.617501 2.340547 4.672351 5.891671 29 H 5.162362 4.154785 4.641605 6.179279 6.177504 30 H 6.545626 5.195342 5.037417 7.313006 8.185437 26 27 28 29 30 26 H 0.000000 27 H 2.458126 0.000000 28 H 5.560122 3.832094 0.000000 29 H 4.608377 2.172903 3.061635 0.000000 30 H 7.206639 4.899627 2.702611 3.052632 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2916449 0.1461388 0.1434255 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2205481298 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000172 -0.000459 -0.000240 Rot= 1.000000 0.000185 0.000092 0.000093 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.105094096 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004058833 -0.003846797 0.005498471 2 6 0.004666987 0.007791982 -0.005142693 3 6 0.002169844 -0.007739969 -0.006661376 4 6 -0.002726221 0.003823256 0.006257158 5 6 0.000067008 -0.000083891 0.000088807 6 6 -0.000002564 0.000039804 0.000027546 7 6 -0.000043570 0.000023927 -0.000043592 8 6 -0.000057295 -0.000049931 0.000052630 9 6 0.000080851 0.000012906 -0.000022885 10 6 -0.000074614 0.000019836 -0.000050205 11 1 -0.000027452 0.000013794 -0.000025334 12 1 -0.000006376 0.000005669 0.000001762 13 1 0.000009092 0.000018000 -0.000010703 14 1 0.000017222 -0.000019786 0.000004577 15 1 -0.000001692 -0.000011753 -0.000006995 16 1 -0.000010881 -0.000018519 -0.000014724 17 6 -0.000080540 0.000037830 0.000009125 18 6 0.000022545 -0.000016606 -0.000021011 19 6 0.000005305 -0.000003452 -0.000035417 20 6 -0.000014788 0.000020079 0.000057077 21 6 0.000036446 -0.000015567 0.000011251 22 6 0.000003316 0.000006098 -0.000045917 23 1 -0.000003515 0.000003359 0.000016416 24 1 -0.000015024 0.000009805 0.000000841 25 1 0.000008271 -0.000008031 -0.000009874 26 1 -0.000001952 -0.000005079 0.000001717 27 1 -0.000037687 -0.000008037 -0.000014471 28 1 0.000026245 0.000012091 0.000016023 29 1 0.000012552 0.000003838 0.000018545 30 1 0.000037322 -0.000014856 0.000043249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007791982 RMS 0.001945705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008218365 RMS 0.000964413 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 11 out of 31 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= -7.14D-07 DEPred=-2.27D-06 R= 3.14D-01 Trust test= 3.14D-01 RLast= 5.79D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00111 0.00138 0.00866 0.01579 0.01618 Eigenvalues --- 0.01747 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01773 0.01778 0.01814 0.01851 Eigenvalues --- 0.01919 0.02078 0.02263 0.02292 0.02398 Eigenvalues --- 0.02430 0.02630 0.02685 0.02772 0.02799 Eigenvalues --- 0.03186 0.11039 0.11996 0.14249 0.14948 Eigenvalues --- 0.15553 0.15907 0.15952 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16059 0.16080 0.16149 Eigenvalues --- 0.16508 0.20550 0.21014 0.21817 0.21955 Eigenvalues --- 0.22001 0.22134 0.22402 0.22875 0.23698 Eigenvalues --- 0.26050 0.26259 0.30833 0.32492 0.34193 Eigenvalues --- 0.34738 0.34800 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34816 0.34820 0.34841 Eigenvalues --- 0.34869 0.35095 0.35352 0.35846 0.36272 Eigenvalues --- 0.38243 0.38365 0.39529 0.40830 0.41748 Eigenvalues --- 0.41808 0.41889 0.42244 0.43007 0.43817 Eigenvalues --- 0.49554 0.62856 0.651571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.07123597D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53227 0.45597 0.01176 Iteration 1 RMS(Cart)= 0.00658997 RMS(Int)= 0.00001281 Iteration 2 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54646 -0.00007 -0.00009 -0.00008 -0.00017 2.54628 R2 2.77322 0.00008 0.00019 -0.00003 0.00016 2.77339 R3 2.06122 -0.00000 -0.00005 0.00003 -0.00002 2.06120 R4 2.77724 0.00020 0.00075 -0.00004 0.00071 2.77795 R5 2.06078 0.00000 -0.00011 0.00014 0.00003 2.06081 R6 2.54646 -0.00009 -0.00015 -0.00002 -0.00017 2.54629 R7 2.06078 0.00003 -0.00008 0.00012 0.00004 2.06082 R8 2.77330 -0.00002 -0.00012 0.00026 0.00014 2.77343 R9 2.06126 -0.00001 -0.00003 -0.00002 -0.00005 2.06122 R10 2.65870 -0.00002 0.00002 -0.00004 -0.00002 2.65868 R11 2.66194 -0.00009 -0.00007 -0.00011 -0.00018 2.66177 R12 2.63382 -0.00003 0.00003 -0.00012 -0.00009 2.63372 R13 2.05553 -0.00001 0.00001 -0.00003 -0.00002 2.05551 R14 2.63654 0.00003 -0.00003 0.00010 0.00007 2.63661 R15 2.05392 -0.00000 -0.00001 0.00000 -0.00001 2.05391 R16 2.64276 -0.00004 0.00007 -0.00023 -0.00015 2.64260 R17 2.05332 0.00000 -0.00000 0.00001 0.00001 2.05333 R18 2.62920 0.00003 -0.00003 0.00009 0.00006 2.62926 R19 2.05413 -0.00000 -0.00001 -0.00001 -0.00001 2.05412 R20 2.05262 0.00001 0.00003 -0.00007 -0.00003 2.05258 R21 2.66189 -0.00000 0.00003 -0.00016 -0.00013 2.66177 R22 2.65863 0.00001 -0.00004 0.00007 0.00003 2.65866 R23 2.62921 -0.00000 -0.00004 0.00010 0.00006 2.62927 R24 2.05262 -0.00002 -0.00002 -0.00002 -0.00003 2.05258 R25 2.64277 -0.00004 -0.00002 -0.00011 -0.00013 2.64263 R26 2.05413 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63655 -0.00000 -0.00002 0.00007 0.00005 2.63660 R28 2.05333 -0.00000 -0.00000 0.00001 0.00000 2.05333 R29 2.63383 -0.00003 -0.00001 -0.00007 -0.00008 2.63374 R30 2.05392 -0.00000 -0.00001 0.00000 -0.00001 2.05391 R31 2.05553 -0.00001 0.00000 -0.00003 -0.00003 2.05550 A1 2.22325 0.00011 0.00002 0.00026 0.00028 2.22353 A2 2.05664 -0.00009 -0.00007 -0.00025 -0.00032 2.05632 A3 2.00329 -0.00002 0.00005 -0.00001 0.00004 2.00333 A4 2.15832 0.00011 -0.00071 0.00035 -0.00035 2.15797 A5 2.08056 0.00066 0.00057 -0.00018 0.00040 2.08095 A6 2.03137 -0.00017 0.00021 -0.00013 0.00008 2.03145 A7 2.15800 0.00020 -0.00075 0.00068 -0.00007 2.15792 A8 2.03130 -0.00014 0.00007 0.00007 0.00015 2.03145 A9 2.08087 0.00055 0.00087 -0.00076 0.00011 2.08098 A10 2.22375 -0.00019 0.00045 -0.00067 -0.00022 2.22353 A11 2.05627 0.00008 -0.00015 0.00016 0.00001 2.05628 A12 2.00316 0.00011 -0.00031 0.00052 0.00021 2.00337 A13 2.07333 0.00005 -0.00011 -0.00001 -0.00011 2.07322 A14 2.15376 -0.00012 0.00015 -0.00020 -0.00005 2.15371 A15 2.05610 0.00006 -0.00005 0.00021 0.00016 2.05626 A16 2.11734 -0.00004 0.00011 -0.00024 -0.00013 2.11721 A17 2.07701 0.00002 -0.00002 0.00001 -0.00001 2.07700 A18 2.08883 0.00003 -0.00009 0.00023 0.00014 2.08897 A19 2.09587 -0.00000 -0.00008 0.00009 0.00001 2.09588 A20 2.08960 0.00003 -0.00001 0.00026 0.00024 2.08984 A21 2.09771 -0.00002 0.00010 -0.00035 -0.00025 2.09746 A22 2.08391 0.00001 -0.00003 0.00010 0.00007 2.08398 A23 2.10073 -0.00003 0.00011 -0.00038 -0.00027 2.10046 A24 2.09853 0.00002 -0.00008 0.00029 0.00020 2.09873 A25 2.10262 -0.00002 0.00007 -0.00014 -0.00007 2.10255 A26 2.09379 0.00001 -0.00007 0.00018 0.00011 2.09389 A27 2.08676 0.00000 0.00001 -0.00004 -0.00003 2.08673 A28 2.11050 -0.00002 -0.00002 -0.00002 -0.00004 2.11046 A29 2.09173 -0.00003 0.00012 -0.00013 -0.00000 2.09173 A30 2.08089 0.00005 -0.00010 0.00015 0.00005 2.08094 A31 2.15355 0.00009 -0.00004 0.00021 0.00017 2.15372 A32 2.07341 -0.00008 0.00007 -0.00030 -0.00023 2.07318 A33 2.05623 -0.00002 -0.00003 0.00009 0.00006 2.05629 A34 2.11045 0.00001 0.00002 -0.00004 -0.00002 2.11043 A35 2.09163 0.00003 -0.00007 0.00021 0.00014 2.09178 A36 2.08105 -0.00003 0.00004 -0.00017 -0.00013 2.08092 A37 2.10259 0.00000 -0.00001 -0.00001 -0.00002 2.10256 A38 2.08676 0.00000 0.00009 -0.00012 -0.00003 2.08673 A39 2.09383 -0.00000 -0.00008 0.00013 0.00005 2.09388 A40 2.08395 0.00000 0.00002 0.00002 0.00004 2.08399 A41 2.09860 0.00001 -0.00012 0.00027 0.00015 2.09875 A42 2.10063 -0.00002 0.00010 -0.00029 -0.00020 2.10043 A43 2.09587 -0.00000 -0.00002 0.00001 -0.00001 2.09586 A44 2.09763 -0.00002 0.00003 -0.00020 -0.00017 2.09746 A45 2.08968 0.00002 -0.00001 0.00019 0.00018 2.08987 A46 2.11725 0.00001 0.00003 -0.00007 -0.00005 2.11721 A47 2.07709 -0.00002 0.00001 -0.00009 -0.00008 2.07701 A48 2.08884 0.00001 -0.00004 0.00016 0.00013 2.08896 D1 -3.04851 -0.00207 -0.00097 -0.00003 -0.00100 -3.04951 D2 -0.08551 0.00204 -0.00041 0.00025 -0.00017 -0.08567 D3 0.09583 -0.00207 -0.00133 -0.00017 -0.00149 0.09434 D4 3.05884 0.00204 -0.00077 0.00011 -0.00066 3.05818 D5 -0.12300 -0.00001 -0.00564 0.00062 -0.00502 -0.12802 D6 3.01654 -0.00001 -0.00535 0.00034 -0.00501 3.01153 D7 3.01592 -0.00001 -0.00529 0.00075 -0.00454 3.01138 D8 -0.12773 -0.00001 -0.00500 0.00047 -0.00453 -0.13226 D9 2.09440 0.00822 -0.00000 0.00000 0.00000 2.09440 D10 -0.87275 0.00414 -0.00139 0.00015 -0.00124 -0.87399 D11 -0.87323 0.00414 -0.00058 -0.00026 -0.00084 -0.87408 D12 2.44281 0.00007 -0.00197 -0.00011 -0.00209 2.44072 D13 -3.04870 -0.00206 -0.00071 0.00015 -0.00056 -3.04926 D14 0.09402 -0.00206 0.00029 0.00026 0.00055 0.09457 D15 -0.08623 0.00205 0.00063 0.00009 0.00072 -0.08551 D16 3.05649 0.00206 0.00163 0.00020 0.00183 3.05832 D17 3.00057 0.00002 0.01218 0.00044 0.01261 3.01318 D18 -0.13931 0.00003 0.01269 0.00025 0.01295 -0.12636 D19 -0.14212 0.00001 0.01120 0.00033 0.01153 -0.13059 D20 3.00119 0.00002 0.01172 0.00015 0.01187 3.01305 D21 -3.13037 0.00001 -0.00016 -0.00039 -0.00055 -3.13092 D22 0.00673 -0.00000 -0.00047 0.00003 -0.00044 0.00629 D23 0.00960 0.00000 -0.00065 -0.00022 -0.00087 0.00873 D24 -3.13648 -0.00001 -0.00095 0.00020 -0.00076 -3.13724 D25 3.13093 -0.00000 0.00034 0.00027 0.00061 3.13154 D26 -0.02370 0.00000 0.00108 0.00039 0.00147 -0.02223 D27 -0.00896 0.00000 0.00085 0.00009 0.00094 -0.00802 D28 3.11959 0.00001 0.00159 0.00021 0.00180 3.12139 D29 -0.00385 -0.00001 -0.00013 0.00023 0.00010 -0.00375 D30 3.13954 -0.00001 -0.00012 0.00008 -0.00003 3.13951 D31 -3.14093 0.00000 0.00018 -0.00019 -0.00001 -3.14094 D32 0.00247 0.00000 0.00019 -0.00034 -0.00015 0.00232 D33 -0.00278 0.00001 0.00071 -0.00010 0.00061 -0.00217 D34 -3.13891 0.00000 0.00031 -0.00052 -0.00021 -3.13912 D35 3.13700 0.00001 0.00070 0.00005 0.00075 3.13775 D36 0.00087 0.00000 0.00030 -0.00037 -0.00007 0.00080 D37 0.00339 -0.00001 -0.00051 -0.00003 -0.00054 0.00286 D38 -3.13289 -0.00000 -0.00044 -0.00040 -0.00084 -3.13374 D39 3.13952 0.00000 -0.00011 0.00039 0.00028 3.13980 D40 0.00324 0.00001 -0.00004 0.00001 -0.00003 0.00321 D41 0.00262 0.00000 -0.00029 0.00003 -0.00025 0.00236 D42 -3.12601 -0.00000 -0.00102 -0.00008 -0.00111 -3.12712 D43 3.13892 -0.00000 -0.00035 0.00041 0.00005 3.13898 D44 0.01029 -0.00001 -0.00109 0.00029 -0.00080 0.00949 D45 3.13162 0.00000 0.00038 -0.00057 -0.00019 3.13143 D46 -0.02149 -0.00001 -0.00037 -0.00052 -0.00088 -0.02237 D47 -0.00794 0.00000 0.00009 -0.00029 -0.00020 -0.00813 D48 3.12214 -0.00001 -0.00065 -0.00024 -0.00089 3.12125 D49 -3.13083 -0.00001 -0.00033 0.00037 0.00004 -3.13079 D50 0.00594 0.00000 0.00009 0.00010 0.00019 0.00613 D51 0.00882 -0.00001 -0.00005 0.00010 0.00005 0.00887 D52 -3.13759 0.00000 0.00036 -0.00016 0.00020 -3.13739 D53 0.00212 0.00000 0.00004 0.00023 0.00027 0.00240 D54 3.13912 -0.00001 -0.00022 -0.00008 -0.00030 3.13881 D55 -3.12802 0.00001 0.00078 0.00018 0.00096 -3.12706 D56 0.00897 0.00000 0.00052 -0.00014 0.00038 0.00936 D57 0.00308 -0.00001 -0.00022 0.00002 -0.00019 0.00289 D58 3.13979 -0.00000 -0.00005 -0.00011 -0.00016 3.13963 D59 -3.13389 0.00000 0.00004 0.00034 0.00038 -3.13351 D60 0.00281 0.00001 0.00022 0.00020 0.00042 0.00323 D61 -0.00223 0.00001 0.00026 -0.00021 0.00004 -0.00219 D62 3.13782 0.00000 -0.00016 0.00014 -0.00002 3.13779 D63 -3.13893 -0.00000 0.00009 -0.00008 0.00001 -3.13892 D64 0.00112 -0.00001 -0.00033 0.00027 -0.00006 0.00106 D65 -0.00385 0.00000 -0.00012 0.00015 0.00003 -0.00382 D66 -3.14059 -0.00001 -0.00054 0.00042 -0.00012 -3.14072 D67 3.13928 0.00001 0.00029 -0.00019 0.00009 3.13937 D68 0.00254 -0.00000 -0.00013 0.00007 -0.00006 0.00248 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.029223 0.001800 NO RMS Displacement 0.006588 0.001200 NO Predicted change in Energy=-9.720043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368779 -0.627276 0.174214 2 6 0 0.164422 0.159862 1.129039 3 6 0 1.407083 -0.158607 1.846918 4 6 0 2.501211 0.627648 1.830284 5 6 0 3.812996 0.342358 2.423402 6 6 0 4.879248 1.223214 2.165324 7 6 0 6.149754 0.996105 2.691298 8 6 0 6.384700 -0.119775 3.495217 9 6 0 5.335038 -1.002495 3.768265 10 6 0 4.067236 -0.775313 3.242043 11 1 0 3.263319 -1.466518 3.478135 12 1 0 5.505985 -1.870791 4.399450 13 1 0 7.372993 -0.299727 3.909389 14 1 0 6.955612 1.692286 2.473952 15 1 0 4.703420 2.094872 1.538868 16 1 0 2.427375 1.591994 1.325987 17 6 0 -1.538130 -0.342302 -0.665607 18 6 0 -2.374589 0.775131 -0.476716 19 6 0 -3.463929 1.002043 -1.312000 20 6 0 -3.751636 0.119275 -2.357719 21 6 0 -2.937610 -0.996407 -2.555901 22 6 0 -1.847140 -1.223258 -1.718131 23 1 0 -1.216300 -2.094647 -1.878965 24 1 0 -3.151781 -1.692584 -3.362613 25 1 0 -4.604342 0.298923 -3.006771 26 1 0 -4.096433 1.870064 -1.144575 27 1 0 -2.177662 1.466345 0.337675 28 1 0 0.104180 -1.592195 -0.012757 29 1 0 -0.240603 1.160847 1.281514 30 1 0 1.476700 -1.159071 2.275283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347435 0.000000 3 C 2.484205 1.470027 0.000000 4 C 3.543198 2.484181 1.347439 0.000000 5 C 4.846265 3.875664 2.524226 1.467637 0.000000 6 C 5.910213 4.943095 3.750565 2.474269 1.406913 7 C 7.173727 6.242128 4.953713 3.766825 2.441228 8 C 7.542951 6.660995 5.243574 4.290935 2.824184 9 C 6.752150 5.920461 4.453376 3.800488 2.435960 10 C 5.395528 4.535559 3.066450 2.532547 1.408546 11 H 4.981201 4.215036 2.795910 2.771597 2.164865 12 H 7.342467 6.584181 5.123280 4.676695 3.415993 13 H 8.601968 7.739836 6.313935 5.377449 3.910755 14 H 8.019717 7.090654 5.882614 4.624872 3.420657 15 H 5.916044 4.951234 4.004859 2.662215 2.155588 16 H 3.751029 2.685283 2.092121 1.090748 2.164684 17 C 1.467613 2.524204 3.875668 4.846293 6.216533 18 C 2.532534 3.066526 4.535657 5.396057 6.847203 19 C 3.800456 4.453411 5.920526 6.752557 8.206220 20 C 4.290891 5.243534 6.660974 7.542939 8.951679 21 C 3.766786 4.953619 6.242041 7.173350 8.494494 22 C 2.474209 3.750437 4.942977 5.909760 7.186139 23 H 2.662144 4.004659 4.951019 5.915177 7.052884 24 H 4.624837 5.882490 7.090524 8.019101 9.280467 25 H 5.377407 6.313904 7.739823 8.601980 10.016998 26 H 4.676678 5.123378 6.584317 7.343180 8.810415 27 H 2.771646 2.796160 4.215291 4.982284 6.442173 28 H 1.090742 2.092135 2.685353 3.751035 4.840732 29 H 2.107113 1.090534 2.185294 2.846576 4.290163 30 H 2.846593 2.185299 1.090537 2.107134 2.781099 6 7 8 9 10 6 C 0.000000 7 C 1.393705 0.000000 8 C 2.416324 1.395233 0.000000 9 C 2.780458 2.412058 1.398406 0.000000 10 C 2.410975 2.788929 2.421666 1.391346 0.000000 11 H 3.401376 3.874937 3.399563 2.142782 1.086179 12 H 3.867427 3.398723 2.157738 1.086994 2.147013 13 H 3.402922 2.158527 1.086574 2.160337 3.405813 14 H 2.150945 1.086882 2.156963 3.400493 3.875787 15 H 1.087727 2.151108 3.399804 3.868183 3.397573 16 H 2.617665 4.009398 4.826607 4.598979 3.458983 17 C 7.186637 8.494923 8.951715 8.205822 6.846704 18 C 7.733001 9.096680 9.659309 8.978762 7.598036 19 C 9.041532 10.413901 11.016501 10.356114 8.978683 20 C 9.806567 11.148944 11.707234 11.016066 9.658799 21 C 9.397869 10.680983 11.148541 10.413060 9.095763 22 C 8.143140 9.397817 9.806113 9.040628 7.732000 23 H 8.032445 9.203196 9.516152 8.718029 7.475368 24 H 10.176314 11.419170 11.851077 11.106383 9.827363 25 H 10.841742 12.190351 12.775375 12.099012 10.742343 26 H 9.588362 10.975522 11.633627 11.015455 9.637735 27 H 7.293791 8.666402 9.262823 8.620022 7.242868 28 H 5.955823 7.110568 7.342944 6.481184 5.192959 29 H 5.195949 6.546090 7.101768 6.477018 5.113694 30 H 4.155082 5.162876 5.163026 4.140083 2.791554 11 12 13 14 15 11 H 0.000000 12 H 2.458010 0.000000 13 H 4.293809 2.488799 0.000000 14 H 4.961799 4.301683 2.490542 0.000000 15 H 4.303271 4.955151 4.298848 2.471604 0.000000 16 H 3.832107 5.560117 5.891665 4.672560 2.340638 17 C 6.441147 8.809690 10.017011 9.281165 7.053826 18 C 7.242365 9.637497 10.742839 9.828543 7.476798 19 C 8.619458 11.015135 12.099437 11.107506 8.719364 20 C 9.261832 11.632853 12.775350 11.851775 9.517056 21 C 8.664994 10.974323 12.189908 11.419471 9.203720 22 C 7.292266 9.587103 10.841251 10.176561 8.032923 23 H 7.011423 9.200964 10.512028 10.003444 8.017277 24 H 9.380855 11.629200 12.868291 12.152457 10.003675 25 H 10.347506 12.719218 13.843706 12.869045 10.512978 26 H 9.309575 11.701994 12.719995 11.630694 9.202652 27 H 6.933141 9.309830 10.348486 9.382506 7.013358 28 H 4.709807 6.980307 8.359984 7.994601 6.095490 29 H 4.899557 7.206638 8.185710 7.313675 5.038055 30 H 2.175634 4.610181 6.178596 6.179659 4.641355 16 17 18 19 20 16 H 0.000000 17 C 4.840783 0.000000 18 C 5.193829 1.408546 0.000000 19 C 6.481857 2.435937 1.391348 0.000000 20 C 7.342940 2.824165 2.421690 1.398422 0.000000 21 C 7.109988 2.441231 2.788969 2.412074 1.395227 22 C 5.955147 1.406903 2.410990 2.780452 2.416314 23 H 6.094211 2.155579 3.397582 3.868174 3.399791 24 H 7.993647 3.420668 3.875828 3.400509 2.156958 25 H 8.360016 3.910739 3.405841 2.160363 1.086577 26 H 6.981480 3.415976 2.147012 1.086992 2.157746 27 H 4.711572 2.164897 1.086180 2.142775 3.399580 28 H 4.162755 2.164631 3.458871 4.598860 4.826520 29 H 2.702956 2.781063 2.791782 4.140213 5.162969 30 H 3.061586 4.290122 5.113420 6.476792 7.101717 21 22 23 24 25 21 C 0.000000 22 C 1.393716 0.000000 23 H 2.151111 1.087725 0.000000 24 H 1.086883 2.150971 2.471629 0.000000 25 H 2.158508 3.402909 4.298831 2.490513 0.000000 26 H 3.398730 3.867418 4.955141 4.301688 2.488821 27 H 3.874977 3.401403 4.303297 4.961841 4.293829 28 H 4.009369 2.617645 2.340696 4.672568 5.891573 29 H 5.162687 4.154850 4.640996 6.179396 6.178553 30 H 6.546215 5.196094 5.038386 7.313914 8.185653 26 27 28 29 30 26 H 0.000000 27 H 2.457995 0.000000 28 H 5.559982 3.832006 0.000000 29 H 4.610458 2.176318 3.061576 0.000000 30 H 7.206310 4.899132 2.703060 3.052659 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2932223 0.1461373 0.1433782 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2101061126 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000108 0.000220 0.000115 Rot= 1.000000 -0.000026 -0.000050 -0.000017 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.105095024 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004101917 -0.003811567 0.005449498 2 6 0.004833796 0.007692414 -0.005019037 3 6 0.001930755 -0.007702582 -0.006701556 4 6 -0.002652721 0.003814019 0.006267904 5 6 -0.000008026 -0.000004763 0.000005247 6 6 -0.000002114 0.000003433 0.000009763 7 6 0.000003129 0.000000590 -0.000002067 8 6 0.000011483 0.000004346 -0.000006044 9 6 -0.000006620 -0.000008378 -0.000004765 10 6 -0.000005425 0.000004381 0.000002054 11 1 -0.000000004 0.000000507 0.000000499 12 1 0.000000809 0.000002933 0.000002600 13 1 -0.000000970 0.000000858 0.000003525 14 1 0.000001632 0.000000315 -0.000000581 15 1 0.000001190 -0.000001259 -0.000004328 16 1 0.000004694 0.000001923 0.000001751 17 6 -0.000000535 0.000005427 0.000001752 18 6 -0.000001024 0.000001395 -0.000002930 19 6 -0.000007047 -0.000003464 0.000000101 20 6 -0.000007400 0.000000728 0.000004311 21 6 0.000012570 -0.000000858 0.000000094 22 6 -0.000007973 0.000000732 -0.000017538 23 1 -0.000001710 -0.000002532 0.000003492 24 1 -0.000001208 -0.000002453 0.000002317 25 1 0.000001445 0.000004678 0.000001220 26 1 0.000000068 0.000001240 -0.000004533 27 1 0.000002680 -0.000001258 0.000001799 28 1 0.000008038 -0.000002362 0.000000692 29 1 0.000002812 -0.000005969 0.000003962 30 1 -0.000010407 0.000007526 0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702582 RMS 0.001936838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008188243 RMS 0.000960147 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 11 out of 31 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= -9.28D-07 DEPred=-9.72D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.69D-02 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00111 0.00147 0.00911 0.01576 0.01619 Eigenvalues --- 0.01748 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01774 0.01781 0.01813 0.01858 Eigenvalues --- 0.01923 0.02079 0.02262 0.02291 0.02402 Eigenvalues --- 0.02430 0.02630 0.02692 0.02778 0.02804 Eigenvalues --- 0.03185 0.10991 0.12147 0.14294 0.15095 Eigenvalues --- 0.15525 0.15906 0.15948 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.16077 0.16174 Eigenvalues --- 0.16521 0.20621 0.20775 0.21847 0.22001 Eigenvalues --- 0.22025 0.22133 0.22408 0.22885 0.23676 Eigenvalues --- 0.25925 0.26628 0.30841 0.32389 0.33838 Eigenvalues --- 0.34678 0.34797 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34817 0.34820 0.34833 Eigenvalues --- 0.34864 0.35105 0.35275 0.35816 0.36259 Eigenvalues --- 0.38241 0.38365 0.39432 0.40850 0.41771 Eigenvalues --- 0.41841 0.41891 0.42251 0.42961 0.43826 Eigenvalues --- 0.49639 0.62806 0.651601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.78452686D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49430 0.29314 0.18749 0.02507 Iteration 1 RMS(Cart)= 0.00124551 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54628 -0.00001 0.00002 -0.00004 -0.00002 2.54626 R2 2.77339 0.00001 0.00002 0.00004 0.00006 2.77345 R3 2.06120 0.00001 -0.00001 0.00002 0.00001 2.06122 R4 2.77795 0.00001 0.00009 -0.00001 0.00008 2.77803 R5 2.06081 -0.00001 -0.00008 0.00006 -0.00002 2.06079 R6 2.54629 -0.00000 -0.00001 -0.00001 -0.00002 2.54627 R7 2.06082 -0.00001 -0.00007 0.00005 -0.00002 2.06080 R8 2.77343 -0.00000 -0.00010 0.00009 -0.00000 2.77343 R9 2.06122 0.00000 0.00002 -0.00001 0.00000 2.06122 R10 2.65868 0.00000 0.00001 -0.00001 0.00000 2.65868 R11 2.66177 -0.00000 0.00007 -0.00008 -0.00001 2.66175 R12 2.63372 0.00000 0.00006 -0.00006 0.00000 2.63373 R13 2.05551 0.00000 0.00002 -0.00002 0.00000 2.05551 R14 2.63661 -0.00000 -0.00006 0.00006 0.00000 2.63661 R15 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R16 2.64260 0.00001 0.00012 -0.00009 0.00002 2.64263 R17 2.05333 0.00000 -0.00000 0.00000 0.00000 2.05333 R18 2.62926 0.00000 -0.00005 0.00006 0.00001 2.62927 R19 2.05412 -0.00000 0.00000 -0.00001 -0.00000 2.05412 R20 2.05258 -0.00000 0.00003 -0.00003 0.00000 2.05258 R21 2.66177 0.00000 0.00008 -0.00007 0.00001 2.66177 R22 2.65866 0.00001 -0.00003 0.00005 0.00002 2.65868 R23 2.62927 0.00000 -0.00005 0.00005 0.00001 2.62927 R24 2.05258 0.00000 0.00002 -0.00001 0.00000 2.05259 R25 2.64263 -0.00001 0.00007 -0.00008 -0.00001 2.64262 R26 2.05412 0.00000 0.00001 -0.00000 0.00000 2.05412 R27 2.63660 0.00001 -0.00003 0.00005 0.00001 2.63661 R28 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 R29 2.63374 -0.00000 0.00004 -0.00005 -0.00001 2.63373 R30 2.05391 -0.00000 0.00000 -0.00000 0.00000 2.05391 R31 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05550 A1 2.22353 -0.00001 -0.00016 0.00012 -0.00004 2.22349 A2 2.05632 -0.00000 0.00016 -0.00017 -0.00000 2.05631 A3 2.00333 0.00001 -0.00000 0.00005 0.00004 2.00338 A4 2.15797 0.00017 -0.00015 0.00012 -0.00003 2.15794 A5 2.08095 0.00060 0.00008 -0.00002 0.00006 2.08101 A6 2.03145 -0.00018 0.00010 -0.00009 0.00001 2.03146 A7 2.15792 0.00018 -0.00033 0.00035 0.00002 2.15795 A8 2.03145 -0.00019 -0.00001 -0.00001 -0.00001 2.03144 A9 2.08098 0.00060 0.00038 -0.00033 0.00006 2.08103 A10 2.22353 0.00000 0.00035 -0.00039 -0.00004 2.22349 A11 2.05628 0.00000 -0.00007 0.00012 0.00005 2.05633 A12 2.00337 -0.00001 -0.00028 0.00027 -0.00001 2.00337 A13 2.07322 -0.00001 -0.00001 0.00001 0.00001 2.07323 A14 2.15371 0.00001 0.00012 -0.00014 -0.00002 2.15369 A15 2.05626 -0.00000 -0.00012 0.00013 0.00001 2.05627 A16 2.11721 0.00000 0.00013 -0.00012 0.00001 2.11721 A17 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 A18 2.08897 -0.00000 -0.00013 0.00012 -0.00001 2.08896 A19 2.09588 -0.00000 -0.00005 0.00004 -0.00001 2.09587 A20 2.08984 0.00000 -0.00015 0.00015 0.00000 2.08985 A21 2.09746 0.00000 0.00020 -0.00019 0.00001 2.09747 A22 2.08398 -0.00000 -0.00005 0.00005 -0.00000 2.08398 A23 2.10046 0.00000 0.00022 -0.00021 0.00001 2.10047 A24 2.09873 -0.00000 -0.00017 0.00016 -0.00001 2.09873 A25 2.10255 0.00000 0.00007 -0.00006 0.00001 2.10256 A26 2.09389 -0.00000 -0.00010 0.00009 -0.00001 2.09388 A27 2.08673 0.00000 0.00003 -0.00002 0.00001 2.08674 A28 2.11046 -0.00000 0.00001 -0.00003 -0.00001 2.11045 A29 2.09173 0.00000 0.00007 -0.00008 -0.00001 2.09172 A30 2.08094 0.00000 -0.00009 0.00011 0.00002 2.08096 A31 2.15372 -0.00001 -0.00012 0.00010 -0.00003 2.15369 A32 2.07318 0.00001 0.00016 -0.00012 0.00004 2.07321 A33 2.05629 -0.00000 -0.00004 0.00003 -0.00001 2.05628 A34 2.11043 0.00000 0.00002 -0.00000 0.00001 2.11044 A35 2.09178 -0.00001 -0.00011 0.00009 -0.00002 2.09175 A36 2.08092 0.00000 0.00010 -0.00009 0.00001 2.08093 A37 2.10256 -0.00000 0.00001 -0.00001 -0.00001 2.10256 A38 2.08673 0.00000 0.00006 -0.00004 0.00002 2.08675 A39 2.09388 -0.00000 -0.00007 0.00006 -0.00001 2.09387 A40 2.08399 -0.00000 -0.00001 0.00001 0.00000 2.08399 A41 2.09875 -0.00000 -0.00015 0.00013 -0.00002 2.09872 A42 2.10043 0.00000 0.00016 -0.00014 0.00002 2.10046 A43 2.09586 0.00000 -0.00001 0.00001 0.00001 2.09586 A44 2.09746 -0.00000 0.00012 -0.00011 0.00000 2.09746 A45 2.08987 -0.00000 -0.00011 0.00010 -0.00001 2.08986 A46 2.11721 0.00000 0.00004 -0.00004 0.00000 2.11721 A47 2.07701 -0.00000 0.00006 -0.00006 -0.00000 2.07700 A48 2.08896 0.00000 -0.00010 0.00010 0.00000 2.08897 D1 -3.04951 -0.00204 -0.00021 0.00002 -0.00019 -3.04971 D2 -0.08567 0.00204 0.00005 0.00009 0.00013 -0.08554 D3 0.09434 -0.00205 -0.00016 -0.00017 -0.00033 0.09401 D4 3.05818 0.00204 0.00011 -0.00010 0.00000 3.05818 D5 -0.12802 -0.00000 0.00013 -0.00060 -0.00047 -0.12849 D6 3.01153 -0.00000 0.00025 -0.00066 -0.00041 3.01112 D7 3.01138 0.00000 0.00007 -0.00042 -0.00035 3.01103 D8 -0.13226 0.00000 0.00019 -0.00048 -0.00028 -0.13255 D9 2.09440 0.00819 -0.00000 0.00000 -0.00000 2.09440 D10 -0.87399 0.00413 -0.00037 -0.00007 -0.00044 -0.87443 D11 -0.87408 0.00414 -0.00026 -0.00007 -0.00033 -0.87440 D12 2.44072 0.00008 -0.00062 -0.00014 -0.00076 2.43996 D13 -3.04926 -0.00205 -0.00030 -0.00006 -0.00036 -3.04962 D14 0.09457 -0.00205 -0.00045 0.00000 -0.00045 0.09412 D15 -0.08551 0.00204 0.00004 0.00005 0.00009 -0.08542 D16 3.05832 0.00204 -0.00011 0.00011 -0.00000 3.05832 D17 3.01318 -0.00000 -0.00114 -0.00021 -0.00135 3.01183 D18 -0.12636 -0.00000 -0.00109 -0.00025 -0.00134 -0.12771 D19 -0.13059 -0.00000 -0.00099 -0.00027 -0.00127 -0.13186 D20 3.01305 -0.00000 -0.00094 -0.00032 -0.00126 3.01179 D21 -3.13092 0.00000 0.00018 -0.00001 0.00017 -3.13075 D22 0.00629 -0.00000 0.00003 -0.00005 -0.00002 0.00627 D23 0.00873 0.00000 0.00013 0.00003 0.00016 0.00890 D24 -3.13724 -0.00000 -0.00002 -0.00001 -0.00003 -3.13726 D25 3.13154 -0.00000 -0.00015 -0.00003 -0.00018 3.13137 D26 -0.02223 -0.00000 -0.00024 0.00003 -0.00021 -0.02245 D27 -0.00802 -0.00000 -0.00009 -0.00007 -0.00017 -0.00819 D28 3.12139 -0.00000 -0.00019 -0.00001 -0.00020 3.12118 D29 -0.00375 -0.00000 -0.00008 0.00001 -0.00007 -0.00382 D30 3.13951 -0.00000 -0.00001 -0.00007 -0.00008 3.13943 D31 -3.14094 0.00000 0.00007 0.00005 0.00012 -3.14081 D32 0.00232 0.00000 0.00014 -0.00003 0.00012 0.00244 D33 -0.00217 0.00000 -0.00001 -0.00001 -0.00003 -0.00220 D34 -3.13912 0.00000 0.00021 -0.00011 0.00010 -3.13902 D35 3.13775 0.00000 -0.00009 0.00006 -0.00002 3.13772 D36 0.00080 0.00000 0.00014 -0.00003 0.00011 0.00091 D37 0.00286 0.00000 0.00005 -0.00002 0.00003 0.00288 D38 -3.13374 0.00000 0.00021 -0.00005 0.00016 -3.13357 D39 3.13980 -0.00000 -0.00017 0.00007 -0.00010 3.13970 D40 0.00321 0.00000 -0.00001 0.00005 0.00003 0.00325 D41 0.00236 0.00000 0.00001 0.00007 0.00007 0.00244 D42 -3.12712 -0.00000 0.00010 0.00001 0.00011 -3.12701 D43 3.13898 -0.00000 -0.00015 0.00009 -0.00006 3.13891 D44 0.00949 -0.00000 -0.00006 0.00003 -0.00002 0.00947 D45 3.13143 0.00000 0.00022 -0.00014 0.00008 3.13151 D46 -0.02237 0.00000 0.00027 -0.00024 0.00003 -0.02234 D47 -0.00813 0.00000 0.00010 -0.00008 0.00002 -0.00812 D48 3.12125 0.00000 0.00015 -0.00018 -0.00003 3.12122 D49 -3.13079 -0.00000 -0.00014 0.00006 -0.00007 -3.13087 D50 0.00613 0.00000 -0.00006 0.00012 0.00006 0.00619 D51 0.00887 -0.00000 -0.00002 0.00001 -0.00002 0.00885 D52 -3.13739 0.00000 0.00005 0.00006 0.00011 -3.13728 D53 0.00240 -0.00000 -0.00009 0.00009 0.00000 0.00240 D54 3.13881 0.00000 0.00006 -0.00001 0.00006 3.13887 D55 -3.12706 0.00000 -0.00014 0.00019 0.00005 -3.12701 D56 0.00936 0.00000 0.00001 0.00009 0.00011 0.00946 D57 0.00289 -0.00000 0.00000 -0.00003 -0.00003 0.00286 D58 3.13963 0.00000 0.00003 0.00002 0.00005 3.13968 D59 -3.13351 -0.00000 -0.00015 0.00007 -0.00008 -3.13359 D60 0.00323 -0.00000 -0.00012 0.00012 -0.00000 0.00322 D61 -0.00219 0.00000 0.00008 -0.00004 0.00003 -0.00216 D62 3.13779 -0.00000 -0.00005 -0.00001 -0.00006 3.13773 D63 -3.13892 -0.00000 0.00005 -0.00009 -0.00004 -3.13896 D64 0.00106 -0.00000 -0.00008 -0.00006 -0.00014 0.00093 D65 -0.00382 -0.00000 -0.00007 0.00006 -0.00001 -0.00383 D66 -3.14072 -0.00000 -0.00014 -0.00000 -0.00014 -3.14086 D67 3.13937 0.00000 0.00006 0.00003 0.00008 3.13946 D68 0.00248 -0.00000 -0.00002 -0.00003 -0.00005 0.00243 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004466 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-2.095462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368438 -0.627281 0.173614 2 6 0 0.164598 0.159624 1.128708 3 6 0 1.407365 -0.158886 1.846473 4 6 0 2.501353 0.627556 1.830130 5 6 0 3.813045 0.342391 2.423511 6 6 0 4.879651 1.222520 2.164413 7 6 0 6.150139 0.995370 2.690421 8 6 0 6.384682 -0.119783 3.495467 9 6 0 5.334628 -1.001708 3.769626 10 6 0 4.066844 -0.774479 3.243370 11 1 0 3.262594 -1.464975 3.480405 12 1 0 5.505239 -1.869340 4.401813 13 1 0 7.372929 -0.299728 3.909752 14 1 0 6.956291 1.690944 2.472215 15 1 0 4.704162 2.093546 1.536980 16 1 0 2.427527 1.591906 1.325837 17 6 0 -1.538015 -0.342290 -0.665941 18 6 0 -2.375104 0.774508 -0.476058 19 6 0 -3.464680 1.001468 -1.311028 20 6 0 -3.752004 0.119374 -2.357415 21 6 0 -2.937334 -0.995664 -2.556611 22 6 0 -1.846636 -1.222565 -1.719158 23 1 0 -1.215376 -2.093519 -1.880702 24 1 0 -3.151231 -1.691351 -3.363819 25 1 0 -4.604871 0.299097 -3.006233 26 1 0 -4.097643 1.869014 -1.142874 27 1 0 -2.178490 1.465145 0.338898 28 1 0 0.104913 -1.591907 -0.013911 29 1 0 -0.240788 1.160359 1.281793 30 1 0 1.476986 -1.159345 2.274826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347424 0.000000 3 C 2.484216 1.470069 0.000000 4 C 3.543213 2.484225 1.347430 0.000000 5 C 4.846349 3.875704 2.524192 1.467636 0.000000 6 C 5.909948 4.943092 3.750485 2.474274 1.406914 7 C 7.173504 6.242124 4.953631 3.766833 2.441236 8 C 7.543003 6.661010 5.243510 4.290934 2.824183 9 C 6.752515 5.920502 4.453343 3.800473 2.435948 10 C 5.395998 4.535621 3.066448 2.532531 1.408539 11 H 4.982067 4.215136 2.795975 2.771566 2.164854 12 H 7.343056 6.584251 5.123279 4.676684 3.415986 13 H 8.602022 7.739848 6.313867 5.377447 3.910755 14 H 8.019314 7.090631 5.882517 4.624883 3.420667 15 H 5.915483 4.951200 4.004760 2.662223 2.155590 16 H 3.750978 2.685357 2.092144 1.090749 2.164678 17 C 1.467645 2.524198 3.875709 4.846386 6.216699 18 C 2.532547 3.066504 4.535686 5.396288 6.847439 19 C 3.800486 4.453389 5.920562 6.752794 8.206488 20 C 4.290934 5.243515 6.661020 7.543093 8.951925 21 C 3.766837 4.953610 6.242096 7.173399 8.494682 22 C 2.474272 3.750447 4.943042 5.909772 7.186292 23 H 2.662212 4.004689 4.951102 5.915116 7.053008 24 H 4.624890 5.882485 7.090585 8.019110 9.280648 25 H 5.377449 6.313876 7.739863 8.602133 10.017250 26 H 4.676707 5.123358 6.584351 7.343481 8.810713 27 H 2.771615 2.796113 4.215283 4.982595 6.442412 28 H 1.090748 2.092128 2.685323 3.750923 4.840741 29 H 2.107133 1.090524 2.185333 2.846733 4.290239 30 H 2.846714 2.185321 1.090528 2.107153 2.781095 6 7 8 9 10 6 C 0.000000 7 C 1.393707 0.000000 8 C 2.416319 1.395233 0.000000 9 C 2.780451 2.412066 1.398417 0.000000 10 C 2.410977 2.788950 2.421685 1.391350 0.000000 11 H 3.401373 3.874957 3.399589 2.142799 1.086180 12 H 3.867418 3.398724 2.157738 1.086993 2.147020 13 H 3.402922 2.158532 1.086575 2.160344 3.405827 14 H 2.150952 1.086884 2.156968 3.400506 3.875809 15 H 1.087729 2.151108 3.399800 3.868177 3.397574 16 H 2.617741 4.009461 4.826618 4.598931 3.458911 17 C 7.186513 8.494834 8.951869 8.206236 6.847185 18 C 7.733323 9.096985 9.659535 8.978906 7.598171 19 C 9.041870 10.414239 11.016784 10.356330 8.978885 20 C 9.806596 11.149011 11.707512 11.016548 9.659303 21 C 9.397535 10.680718 11.148758 10.413773 9.096549 22 C 8.142697 9.397449 9.806276 9.041354 7.732833 23 H 8.031714 9.202566 9.516287 8.718991 7.476485 24 H 10.175808 11.418747 11.851298 11.107270 9.828336 25 H 10.841792 12.190443 12.775673 12.099504 10.742845 26 H 9.588947 10.976085 11.633944 11.015509 9.637740 27 H 7.294431 8.666972 9.263036 8.619872 7.242656 28 H 5.955184 7.110005 7.342913 6.481774 5.193742 29 H 5.196324 6.546404 7.101829 6.476813 5.113421 30 H 4.154949 5.162739 5.162958 4.140130 2.791694 11 12 13 14 15 11 H 0.000000 12 H 2.458040 0.000000 13 H 4.293832 2.488789 0.000000 14 H 4.961821 4.301688 2.490557 0.000000 15 H 4.303265 4.955144 4.298851 2.471606 0.000000 16 H 3.831973 5.560050 5.891680 4.672653 2.340788 17 C 6.441929 8.810303 10.017170 9.280910 7.053434 18 C 7.242411 9.637602 10.743066 9.828891 7.477178 19 C 8.619593 11.015332 12.099728 11.107877 8.719734 20 C 9.262553 11.633516 12.775647 11.851698 9.516849 21 C 8.666310 10.975428 12.190148 11.418878 9.202889 22 C 7.293727 9.588258 10.841432 10.175838 8.031935 23 H 7.013470 9.202550 10.512185 10.002310 8.015797 24 H 9.382526 11.630615 12.868543 12.151593 10.002523 25 H 10.348208 12.719889 13.844028 12.868997 10.512798 26 H 9.309311 11.701888 12.720318 11.631424 9.203467 27 H 6.932536 9.309445 10.348690 9.383296 7.014355 28 H 4.711401 6.981340 8.359959 7.993704 6.094334 29 H 4.898975 7.206277 8.185763 7.314135 5.038699 30 H 2.176057 4.610313 6.178516 6.179473 4.641161 16 17 18 19 20 16 H 0.000000 17 C 4.840849 0.000000 18 C 5.194250 1.408549 0.000000 19 C 6.482267 2.435952 1.391352 0.000000 20 C 7.343113 2.824175 2.421684 1.398417 0.000000 21 C 7.109899 2.441235 2.788963 2.412076 1.395234 22 C 5.954975 1.406911 2.410991 2.780460 2.416320 23 H 6.093849 2.155584 3.397583 3.868183 3.399799 24 H 7.993447 3.420669 3.875822 3.400511 2.156966 25 H 8.360192 3.910748 3.405827 2.160343 1.086576 26 H 6.982061 3.415995 2.147027 1.086993 2.157733 27 H 4.712272 2.164886 1.086181 2.142787 3.399580 28 H 4.162466 2.164694 3.458900 4.598924 4.826625 29 H 2.703346 2.781082 2.791814 4.140223 5.162956 30 H 3.061615 4.290213 5.113292 6.476691 7.101769 21 22 23 24 25 21 C 0.000000 22 C 1.393712 0.000000 23 H 2.151110 1.087725 0.000000 24 H 1.086884 2.150962 2.471621 0.000000 25 H 2.158528 3.402921 4.298849 2.490546 0.000000 26 H 3.398728 3.867428 4.955151 4.301684 2.488780 27 H 3.874971 3.401398 4.303290 4.961835 4.293820 28 H 4.009501 2.617791 2.340874 4.672713 5.891685 29 H 5.162668 4.154850 4.641004 6.179372 6.178523 30 H 6.546434 5.196381 5.038841 7.314215 8.185696 26 27 28 29 30 26 H 0.000000 27 H 2.458029 0.000000 28 H 5.560037 3.831967 0.000000 29 H 4.610480 2.176381 3.061588 0.000000 30 H 7.206117 4.898803 2.703334 3.052522 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2935226 0.1461244 0.1433786 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2045471705 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000029 0.000002 -0.000049 Rot= 1.000000 -0.000002 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) = -618.105095044 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004106426 -0.003805710 0.005422927 2 6 0.004844290 0.007672591 -0.004998283 3 6 0.001905488 -0.007673904 -0.006691705 4 6 -0.002648956 0.003810645 0.006264651 5 6 -0.000000925 -0.000003364 0.000001693 6 6 0.000000761 -0.000000231 0.000000714 7 6 0.000000599 0.000000276 -0.000001399 8 6 0.000001358 0.000000453 0.000000456 9 6 -0.000000829 0.000000515 0.000000390 10 6 -0.000000639 0.000000359 -0.000000917 11 1 -0.000000865 0.000000642 0.000000155 12 1 0.000000845 0.000000575 0.000000447 13 1 -0.000000395 -0.000000650 0.000000567 14 1 0.000000159 -0.000000151 0.000000367 15 1 -0.000000051 0.000000070 -0.000000438 16 1 0.000000663 -0.000000526 -0.000000274 17 6 0.000000944 0.000001856 0.000004105 18 6 0.000003067 -0.000001054 0.000000179 19 6 -0.000001558 -0.000001038 -0.000001341 20 6 0.000000303 0.000001825 -0.000001152 21 6 0.000003541 -0.000001207 0.000001416 22 6 -0.000005519 -0.000001815 -0.000002062 23 1 0.000000708 0.000000037 0.000000212 24 1 -0.000000074 -0.000000411 0.000000341 25 1 -0.000000185 0.000000531 0.000000751 26 1 -0.000000297 -0.000000439 -0.000000849 27 1 0.000001586 -0.000000307 0.000000817 28 1 0.000001741 0.000000571 0.000000841 29 1 0.000001825 -0.000000374 -0.000000578 30 1 -0.000001157 0.000000237 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.007673904 RMS 0.001932631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008175641 RMS 0.000958676 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 11 out of 31 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= -2.00D-08 DEPred=-2.10D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 3.05D-03 DXMaxT set to 1.15D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00114 0.00143 0.00933 0.01575 0.01624 Eigenvalues --- 0.01748 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01774 0.01781 0.01834 0.01918 Eigenvalues --- 0.02003 0.02081 0.02267 0.02291 0.02398 Eigenvalues --- 0.02430 0.02620 0.02711 0.02781 0.02804 Eigenvalues --- 0.03184 0.10980 0.12091 0.14315 0.15065 Eigenvalues --- 0.15499 0.15896 0.15938 0.15988 0.15998 Eigenvalues --- 0.16001 0.16002 0.16030 0.16078 0.16159 Eigenvalues --- 0.16531 0.20461 0.20625 0.21816 0.22000 Eigenvalues --- 0.22009 0.22126 0.22338 0.22893 0.23678 Eigenvalues --- 0.25728 0.26584 0.30831 0.32548 0.33624 Eigenvalues --- 0.34642 0.34796 0.34808 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34818 0.34824 0.34833 Eigenvalues --- 0.34861 0.35087 0.35264 0.35813 0.36267 Eigenvalues --- 0.38253 0.38365 0.39496 0.40972 0.41764 Eigenvalues --- 0.41824 0.41903 0.42275 0.43156 0.43905 Eigenvalues --- 0.49655 0.62742 0.651811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.36054887D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98397 -0.00120 0.01776 -0.00097 0.00044 Iteration 1 RMS(Cart)= 0.00011043 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54626 -0.00000 0.00000 -0.00000 -0.00000 2.54626 R2 2.77345 -0.00000 -0.00000 -0.00000 -0.00000 2.77344 R3 2.06122 0.00000 0.00000 -0.00000 -0.00000 2.06121 R4 2.77803 0.00000 -0.00001 0.00002 0.00001 2.77804 R5 2.06079 -0.00000 -0.00000 -0.00001 -0.00001 2.06079 R6 2.54627 -0.00000 0.00000 -0.00001 -0.00001 2.54627 R7 2.06080 -0.00000 -0.00000 -0.00000 -0.00000 2.06080 R8 2.77343 0.00000 -0.00000 0.00001 0.00001 2.77344 R9 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R10 2.65868 0.00000 0.00000 0.00000 0.00000 2.65869 R11 2.66175 -0.00000 0.00000 -0.00001 -0.00000 2.66175 R12 2.63373 0.00000 0.00000 -0.00000 0.00000 2.63373 R13 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R14 2.63661 0.00000 -0.00000 0.00000 0.00000 2.63661 R15 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R16 2.64263 0.00000 0.00000 -0.00000 0.00000 2.64263 R17 2.05333 -0.00000 -0.00000 0.00000 0.00000 2.05333 R18 2.62927 0.00000 -0.00000 0.00000 0.00000 2.62927 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05258 0.00000 0.00000 0.00000 0.00000 2.05258 R21 2.66177 -0.00000 0.00000 -0.00001 -0.00001 2.66177 R22 2.65868 0.00000 -0.00000 0.00001 0.00000 2.65868 R23 2.62927 0.00000 -0.00000 0.00000 0.00000 2.62928 R24 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R25 2.64262 -0.00000 0.00000 -0.00001 -0.00000 2.64262 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63661 0.00000 -0.00000 0.00000 0.00000 2.63661 R28 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R29 2.63373 -0.00000 0.00000 -0.00001 -0.00001 2.63373 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 2.22349 -0.00001 -0.00000 -0.00001 -0.00001 2.22348 A2 2.05631 0.00000 0.00001 -0.00001 -0.00001 2.05631 A3 2.00338 0.00000 -0.00000 0.00002 0.00002 2.00340 A4 2.15794 0.00018 0.00001 -0.00004 -0.00003 2.15791 A5 2.08101 0.00060 -0.00001 0.00003 0.00003 2.08104 A6 2.03146 -0.00018 -0.00000 0.00001 0.00001 2.03147 A7 2.15795 0.00018 0.00000 0.00000 0.00000 2.15795 A8 2.03144 -0.00018 -0.00000 -0.00001 -0.00001 2.03142 A9 2.08103 0.00060 -0.00000 0.00001 0.00000 2.08104 A10 2.22349 -0.00000 0.00000 -0.00003 -0.00002 2.22346 A11 2.05633 0.00000 -0.00000 0.00002 0.00002 2.05635 A12 2.00337 0.00000 -0.00000 0.00001 0.00001 2.00337 A13 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A14 2.15369 -0.00000 0.00000 -0.00001 -0.00000 2.15369 A15 2.05627 -0.00000 -0.00000 0.00000 0.00000 2.05627 A16 2.11721 0.00000 0.00000 -0.00000 0.00000 2.11721 A17 2.07700 -0.00000 0.00000 -0.00000 -0.00000 2.07700 A18 2.08896 -0.00000 -0.00000 0.00000 -0.00000 2.08896 A19 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A20 2.08985 0.00000 -0.00000 0.00001 0.00000 2.08985 A21 2.09747 -0.00000 0.00000 -0.00001 -0.00000 2.09747 A22 2.08398 -0.00000 -0.00000 0.00000 -0.00000 2.08398 A23 2.10047 0.00000 0.00001 0.00000 0.00001 2.10047 A24 2.09873 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A25 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A26 2.09388 -0.00000 -0.00000 -0.00001 -0.00001 2.09387 A27 2.08674 0.00000 0.00000 0.00001 0.00001 2.08674 A28 2.11045 -0.00000 0.00000 -0.00000 -0.00000 2.11045 A29 2.09172 -0.00000 0.00000 -0.00001 -0.00001 2.09171 A30 2.08096 0.00000 -0.00000 0.00001 0.00001 2.08096 A31 2.15369 -0.00000 -0.00000 -0.00001 -0.00001 2.15368 A32 2.07321 0.00000 0.00000 0.00001 0.00001 2.07323 A33 2.05628 0.00000 -0.00000 0.00000 0.00000 2.05628 A34 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A35 2.09175 -0.00000 -0.00000 -0.00000 -0.00001 2.09174 A36 2.08093 0.00000 0.00000 0.00001 0.00001 2.08094 A37 2.10256 0.00000 0.00000 -0.00000 0.00000 2.10256 A38 2.08675 0.00000 0.00000 0.00001 0.00001 2.08675 A39 2.09387 -0.00000 -0.00000 -0.00000 -0.00001 2.09387 A40 2.08399 -0.00000 -0.00000 0.00000 -0.00000 2.08399 A41 2.09872 -0.00000 -0.00000 -0.00000 -0.00001 2.09872 A42 2.10046 0.00000 0.00000 0.00000 0.00001 2.10047 A43 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A44 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A45 2.08986 -0.00000 -0.00000 0.00000 0.00000 2.08986 A46 2.11721 -0.00000 0.00000 -0.00000 0.00000 2.11721 A47 2.07700 -0.00000 0.00000 -0.00001 -0.00000 2.07700 A48 2.08897 0.00000 -0.00000 0.00001 0.00000 2.08897 D1 -3.04971 -0.00204 0.00002 -0.00006 -0.00004 -3.04975 D2 -0.08554 0.00204 0.00000 -0.00004 -0.00004 -0.08557 D3 0.09401 -0.00204 0.00003 -0.00004 -0.00001 0.09400 D4 3.05818 0.00204 0.00002 -0.00002 -0.00001 3.05817 D5 -0.12849 0.00000 0.00010 0.00001 0.00012 -0.12837 D6 3.01112 0.00000 0.00010 0.00001 0.00011 3.01122 D7 3.01103 0.00000 0.00009 -0.00001 0.00009 3.01112 D8 -0.13255 0.00000 0.00009 -0.00001 0.00008 -0.13247 D9 2.09440 0.00818 -0.00000 0.00000 0.00000 2.09440 D10 -0.87443 0.00413 0.00002 0.00003 0.00005 -0.87438 D11 -0.87440 0.00413 0.00001 -0.00001 -0.00000 -0.87440 D12 2.43996 0.00009 0.00003 0.00002 0.00005 2.44001 D13 -3.04962 -0.00204 0.00001 0.00001 0.00002 -3.04960 D14 0.09412 -0.00204 -0.00001 -0.00000 -0.00001 0.09411 D15 -0.08542 0.00204 -0.00001 -0.00002 -0.00004 -0.08546 D16 3.05832 0.00204 -0.00003 -0.00003 -0.00006 3.05825 D17 3.01183 -0.00000 -0.00022 -0.00001 -0.00022 3.01160 D18 -0.12771 -0.00000 -0.00022 -0.00000 -0.00023 -0.12793 D19 -0.13186 -0.00000 -0.00020 0.00000 -0.00019 -0.13205 D20 3.01179 -0.00000 -0.00020 0.00000 -0.00020 3.01160 D21 -3.13075 0.00000 0.00001 0.00000 0.00001 -3.13074 D22 0.00627 -0.00000 0.00001 -0.00001 0.00000 0.00628 D23 0.00890 0.00000 0.00001 0.00000 0.00002 0.00891 D24 -3.13726 0.00000 0.00002 -0.00001 0.00001 -3.13726 D25 3.13137 0.00000 -0.00001 0.00001 -0.00000 3.13136 D26 -0.02245 -0.00000 -0.00002 -0.00001 -0.00003 -0.02248 D27 -0.00819 0.00000 -0.00001 0.00001 -0.00001 -0.00819 D28 3.12118 -0.00000 -0.00003 -0.00001 -0.00004 3.12115 D29 -0.00382 -0.00000 0.00000 -0.00001 -0.00001 -0.00383 D30 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D31 -3.14081 -0.00000 -0.00000 -0.00000 -0.00001 -3.14082 D32 0.00244 0.00000 -0.00000 0.00001 0.00001 0.00245 D33 -0.00220 0.00000 -0.00001 0.00001 0.00000 -0.00220 D34 -3.13902 0.00000 0.00000 0.00001 0.00001 -3.13900 D35 3.13772 -0.00000 -0.00001 -0.00000 -0.00002 3.13771 D36 0.00091 -0.00000 -0.00000 -0.00001 -0.00001 0.00090 D37 0.00288 0.00000 0.00001 -0.00000 0.00001 0.00289 D38 -3.13357 0.00000 0.00001 0.00000 0.00001 -3.13356 D39 3.13970 0.00000 -0.00000 0.00000 -0.00000 3.13970 D40 0.00325 -0.00000 -0.00000 0.00000 0.00000 0.00325 D41 0.00244 -0.00000 0.00000 -0.00001 -0.00000 0.00243 D42 -3.12701 0.00000 0.00002 0.00001 0.00003 -3.12698 D43 3.13891 -0.00000 0.00000 -0.00001 -0.00001 3.13890 D44 0.00947 0.00000 0.00002 0.00000 0.00002 0.00949 D45 3.13151 -0.00000 0.00000 -0.00001 -0.00001 3.13150 D46 -0.02234 -0.00000 0.00001 -0.00003 -0.00001 -0.02236 D47 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D48 3.12122 -0.00000 0.00002 -0.00002 -0.00000 3.12121 D49 -3.13087 0.00000 0.00000 0.00003 0.00003 -3.13084 D50 0.00619 -0.00000 -0.00000 0.00000 -0.00000 0.00619 D51 0.00885 0.00000 0.00000 0.00002 0.00002 0.00887 D52 -3.13728 -0.00000 -0.00001 -0.00000 -0.00001 -3.13729 D53 0.00240 -0.00000 -0.00000 -0.00002 -0.00002 0.00238 D54 3.13887 -0.00000 0.00000 -0.00001 -0.00001 3.13886 D55 -3.12701 -0.00000 -0.00002 -0.00000 -0.00002 -3.12703 D56 0.00946 -0.00000 -0.00001 0.00000 -0.00001 0.00946 D57 0.00286 0.00000 0.00000 0.00002 0.00003 0.00289 D58 3.13968 0.00000 0.00000 0.00001 0.00001 3.13968 D59 -3.13359 0.00000 -0.00000 0.00002 0.00001 -3.13358 D60 0.00322 -0.00000 -0.00001 -0.00000 -0.00001 0.00322 D61 -0.00216 -0.00000 -0.00000 -0.00001 -0.00001 -0.00216 D62 3.13773 -0.00000 0.00000 -0.00002 -0.00001 3.13772 D63 -3.13896 0.00000 0.00000 0.00001 0.00001 -3.13895 D64 0.00093 0.00000 0.00000 0.00000 0.00001 0.00093 D65 -0.00383 -0.00000 -0.00000 -0.00001 -0.00001 -0.00385 D66 -3.14086 0.00000 0.00001 0.00001 0.00002 -3.14084 D67 3.13946 -0.00000 -0.00000 -0.00001 -0.00001 3.13945 D68 0.00243 0.00000 0.00000 0.00002 0.00002 0.00245 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.183666D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3474 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4676 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4701 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3474 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4676 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4069 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4085 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3984 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3914 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4085 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4069 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3914 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3984 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3937 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.3967 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.8181 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7851 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6408 -DE/DX = 0.0002 ! ! A5 A(1,2,29) 119.2334 -DE/DX = 0.0006 ! ! A6 A(3,2,29) 116.394 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.6412 -DE/DX = 0.0002 ! ! A8 A(2,3,30) 116.3927 -DE/DX = -0.0002 ! ! A9 A(4,3,30) 119.2345 -DE/DX = 0.0006 ! ! A10 A(3,4,5) 127.3965 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.819 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7844 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.787 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3973 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8155 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3073 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0034 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6888 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0844 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7396 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.176 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4033 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3479 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2482 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4677 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9704 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5612 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9198 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8465 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2301 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3973 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7865 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8161 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9192 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8485 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2287 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4676 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5618 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.97 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.404 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.248 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3474 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.084 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1758 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7401 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3072 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0034 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6889 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -174.7354 -DE/DX = -0.002 ! ! D2 D(17,1,2,29) -4.9009 -DE/DX = 0.002 ! ! D3 D(28,1,2,3) 5.3863 -DE/DX = -0.002 ! ! D4 D(28,1,2,29) 175.2209 -DE/DX = 0.002 ! ! D5 D(2,1,17,18) -7.3619 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 172.5242 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 172.5194 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -7.5944 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 120.0001 -DE/DX = 0.0082 ! ! D10 D(1,2,3,30) -50.1012 -DE/DX = 0.0041 ! ! D11 D(29,2,3,4) -50.0995 -DE/DX = 0.0041 ! ! D12 D(29,2,3,30) 139.7992 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -174.7302 -DE/DX = -0.002 ! ! D14 D(2,3,4,16) 5.3928 -DE/DX = -0.002 ! ! D15 D(30,3,4,5) -4.8942 -DE/DX = 0.002 ! ! D16 D(30,3,4,16) 175.2288 -DE/DX = 0.002 ! ! D17 D(3,4,5,6) 172.565 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -7.317 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -7.5549 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 172.5631 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.3788 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.3594 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.5098 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.752 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.4141 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.2862 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.469 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.8307 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2189 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8763 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9554 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1398 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.1261 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.8524 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7783 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.052 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1651 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.5406 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.8916 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.186 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.1397 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.1643 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.8466 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.5426 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.4222 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.2802 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.465 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.8326 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.3854 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.3547 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.5072 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.7527 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.1375 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.8441 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.1644 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.5422 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1639 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.8901 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.5415 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.1848 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.1235 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.779 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8494 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.053 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.2196 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9579 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8776 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05865743 RMS(Int)= 0.01231868 Iteration 2 RMS(Cart)= 0.00323321 RMS(Int)= 0.01228928 Iteration 3 RMS(Cart)= 0.00003355 RMS(Int)= 0.01228927 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.01228927 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01228927 Iteration 1 RMS(Cart)= 0.03097558 RMS(Int)= 0.00623331 Iteration 2 RMS(Cart)= 0.01568581 RMS(Int)= 0.00696950 Iteration 3 RMS(Cart)= 0.00795552 RMS(Int)= 0.00780593 Iteration 4 RMS(Cart)= 0.00403843 RMS(Int)= 0.00831402 Iteration 5 RMS(Cart)= 0.00205098 RMS(Int)= 0.00858937 Iteration 6 RMS(Cart)= 0.00104187 RMS(Int)= 0.00873324 Iteration 7 RMS(Cart)= 0.00052932 RMS(Int)= 0.00880730 Iteration 8 RMS(Cart)= 0.00026894 RMS(Int)= 0.00884517 Iteration 9 RMS(Cart)= 0.00013665 RMS(Int)= 0.00886448 Iteration 10 RMS(Cart)= 0.00006943 RMS(Int)= 0.00887430 Iteration 11 RMS(Cart)= 0.00003528 RMS(Int)= 0.00887930 Iteration 12 RMS(Cart)= 0.00001793 RMS(Int)= 0.00888184 Iteration 13 RMS(Cart)= 0.00000911 RMS(Int)= 0.00888313 Iteration 14 RMS(Cart)= 0.00000463 RMS(Int)= 0.00888378 Iteration 15 RMS(Cart)= 0.00000235 RMS(Int)= 0.00888412 Iteration 16 RMS(Cart)= 0.00000119 RMS(Int)= 0.00888429 Iteration 17 RMS(Cart)= 0.00000061 RMS(Int)= 0.00888437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349127 -0.639260 0.081241 2 6 0 0.265304 0.175531 0.961714 3 6 0 1.501640 -0.174946 1.675746 4 6 0 2.571618 0.639546 1.767393 5 6 0 3.856142 0.354140 2.417660 6 6 0 4.909708 1.275603 2.270912 7 6 0 6.155173 1.050987 2.854972 8 6 0 6.376790 -0.103321 3.606976 9 6 0 5.338955 -1.027024 3.769594 10 6 0 4.096202 -0.802249 3.185437 11 1 0 3.300228 -1.526291 3.336114 12 1 0 5.499210 -1.925763 4.359827 13 1 0 7.345376 -0.281593 4.066226 14 1 0 6.951834 1.779060 2.723498 15 1 0 4.744220 2.177333 1.685350 16 1 0 2.497959 1.629887 1.315936 17 6 0 -1.554438 -0.354037 -0.706276 18 6 0 -2.339506 0.802315 -0.530520 19 6 0 -3.466764 1.026837 -1.314792 20 6 0 -3.844665 0.102952 -2.294789 21 6 0 -3.082444 -1.051284 -2.478676 22 6 0 -1.953938 -1.275670 -1.691981 23 1 0 -1.363967 -2.177348 -1.841275 24 1 0 -3.366776 -1.779483 -3.234272 25 1 0 -4.726678 0.281018 -2.904048 26 1 0 -4.058175 1.925522 -1.158631 27 1 0 -2.072145 1.526532 0.234036 28 1 0 0.078535 -1.629750 -0.080163 29 1 0 -0.117720 1.183166 1.126813 30 1 0 1.549790 -1.182410 2.090479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.486639 1.470103 0.000000 4 C 3.606827 2.486668 1.347831 0.000000 5 C 4.912228 3.878892 2.524688 1.467755 0.000000 6 C 6.009717 4.949207 3.751431 2.474826 1.407348 7 C 7.270243 6.248313 4.954680 3.767489 2.441799 8 C 7.612884 6.665241 5.244222 4.291299 2.824431 9 C 6.790329 5.922184 4.453675 3.800580 2.435995 10 C 5.424347 4.536163 3.066663 2.532582 1.408668 11 H 4.969790 4.212451 2.796046 2.771751 2.165322 12 H 7.359649 6.584556 5.123496 4.676784 3.416086 13 H 8.672566 7.744313 6.314666 5.377907 3.911097 14 H 8.132270 7.098231 5.883922 4.625896 3.421585 15 H 6.037263 4.958987 4.005950 2.663028 2.156152 16 H 3.844398 2.688006 2.092734 1.090878 2.164714 17 C 1.467757 2.524696 3.878881 4.912290 6.287676 18 C 2.532588 3.066701 4.536194 5.424577 6.875949 19 C 3.800585 4.453710 5.922216 6.790576 8.246737 20 C 4.291292 5.244228 6.665235 7.613012 9.031761 21 C 3.767488 4.954672 6.248281 7.270243 8.607746 22 C 2.474824 3.751415 4.949162 6.009658 7.300854 23 H 2.663021 4.005909 4.958906 6.037069 7.196978 24 H 4.625899 5.883908 7.098189 8.132212 9.416327 25 H 5.377901 6.314675 7.744312 8.672718 10.099046 26 H 4.676797 5.123553 6.584619 7.359994 8.825843 27 H 2.771786 2.796138 4.212541 4.970158 6.425520 28 H 1.090879 2.092708 2.687917 3.844298 4.944214 29 H 2.113766 1.090548 2.183603 2.817518 4.259712 30 H 2.817434 2.183579 1.090553 2.113773 2.790572 6 7 8 9 10 6 C 0.000000 7 C 1.393830 0.000000 8 C 2.416367 1.395367 0.000000 9 C 2.780718 2.412649 1.398848 0.000000 10 C 2.411558 2.789812 2.422247 1.391473 0.000000 11 H 3.402306 3.876154 3.400506 2.143263 1.086515 12 H 3.867793 3.399399 2.158292 1.087101 2.147070 13 H 3.403012 2.158584 1.086669 2.160876 3.406465 14 H 2.151414 1.087219 2.157444 3.401442 3.877006 15 H 1.087835 2.151153 3.399899 3.868551 3.398249 16 H 2.618020 4.009860 4.826822 4.599008 3.459003 17 C 7.300997 8.607827 9.031688 8.246526 6.875758 18 C 7.786085 9.147839 9.690865 8.988672 7.602716 19 C 9.115066 10.486620 11.063300 10.373524 8.988663 20 C 9.942826 11.287851 11.804725 11.063113 9.690698 21 C 9.583709 10.872024 11.287644 10.486249 9.147521 22 C 8.326052 9.583622 9.942554 9.114653 7.785726 23 H 8.257841 9.434741 9.690425 8.816702 7.547991 24 H 10.399076 11.651522 12.022864 11.198663 9.892607 25 H 10.983139 12.335877 12.877428 12.147651 10.774901 26 H 9.623257 11.008465 11.649709 11.014126 9.633562 27 H 7.277232 8.647787 9.242167 8.599141 7.223745 28 H 6.108098 7.261329 7.456071 6.546443 5.243142 29 H 5.156795 6.507933 7.070001 6.453257 5.092832 30 H 4.166945 5.175139 5.173406 4.147450 2.797797 11 12 13 14 15 11 H 0.000000 12 H 2.458269 0.000000 13 H 4.294829 2.489543 0.000000 14 H 4.963353 4.302720 2.490800 0.000000 15 H 4.304296 4.955626 4.298941 2.471827 0.000000 16 H 3.832260 5.560164 5.891969 4.673381 2.341336 17 C 6.425176 8.825513 10.098946 9.416481 7.197278 18 C 7.223563 9.633451 10.775057 9.893011 7.548505 19 C 8.598929 11.013984 12.147827 11.199143 8.817298 20 C 9.241808 11.649361 12.877399 12.023184 9.690899 21 C 8.647307 11.007934 12.335623 11.651618 9.435028 22 C 7.276731 9.622703 10.982822 10.399068 8.258022 23 H 6.998853 9.253116 10.693227 10.278271 8.289166 24 H 9.363921 11.674649 13.049564 12.435110 10.278488 25 H 10.326530 12.735876 13.951191 13.049944 10.693760 26 H 9.287833 11.688857 12.736226 11.675302 9.253853 27 H 6.914117 9.287945 10.326892 9.364475 6.999478 28 H 4.696909 7.013191 8.474493 8.168399 6.275311 29 H 4.889227 7.188026 8.153739 7.272076 4.993876 30 H 2.175752 4.615239 6.189011 6.192987 4.653642 16 17 18 19 20 16 H 0.000000 17 C 4.944413 0.000000 18 C 5.243600 1.408677 0.000000 19 C 6.546932 2.436000 1.391475 0.000000 20 C 7.456390 2.824421 2.422243 1.398845 0.000000 21 C 7.261450 2.441794 2.789821 2.412657 1.395370 22 C 6.108127 1.407346 2.411572 2.780729 2.416366 23 H 6.275149 2.156146 3.398257 3.868558 3.399898 24 H 8.168434 3.421582 3.877014 3.401446 2.157445 25 H 8.474850 3.911087 3.406461 2.160871 1.086669 26 H 7.013827 3.416096 2.147077 1.087101 2.158287 27 H 4.697557 2.165352 1.086516 2.143251 3.400495 28 H 4.292777 2.164732 3.459001 4.599012 4.826834 29 H 2.660282 2.790585 2.797880 4.147526 5.173427 30 H 3.067239 4.259609 5.092680 6.453097 7.069857 21 22 23 24 25 21 C 0.000000 22 C 1.393830 0.000000 23 H 2.151154 1.087832 0.000000 24 H 1.087218 2.151417 2.471837 0.000000 25 H 2.158582 3.403009 4.298939 2.490793 0.000000 26 H 3.399404 3.867804 4.955634 4.302718 2.489532 27 H 3.876164 3.402331 4.304319 4.963362 4.294813 28 H 4.009897 2.618068 2.341408 4.673434 5.891981 29 H 5.175124 4.166914 4.653572 6.192957 6.189039 30 H 6.507839 5.156725 4.993853 7.272007 8.153586 26 27 28 29 30 26 H 0.000000 27 H 2.458257 0.000000 28 H 5.560164 3.832266 0.000000 29 H 4.615358 2.175943 3.067214 0.000000 30 H 7.187853 4.889086 2.660148 3.050441 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4140040 0.1443312 0.1404029 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5567760727 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005205 -0.002780 -0.009014 Rot= 1.000000 0.000261 0.000001 -0.000444 Ang= 0.06 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) = -618.108041190 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003934556 -0.002572622 0.004277789 2 6 0.004633106 0.003079162 0.000159155 3 6 -0.002452745 -0.003080917 -0.003933487 4 6 -0.001737525 0.002570143 0.005545031 5 6 -0.000155483 0.000156410 -0.000594940 6 6 0.000027496 -0.000087383 0.000092312 7 6 -0.000081181 0.000062426 0.000008338 8 6 -0.000168105 -0.000141844 0.000019417 9 6 0.000079447 0.000164817 -0.000013649 10 6 0.000045017 -0.000072257 0.000088266 11 1 0.000219657 0.000121050 -0.000101759 12 1 0.000026031 0.000074816 -0.000036645 13 1 -0.000070268 -0.000026961 -0.000025336 14 1 -0.000169104 -0.000161619 0.000029580 15 1 -0.000019016 -0.000088426 0.000008733 16 1 0.000000612 -0.000270875 -0.000279963 17 6 0.000595183 -0.000151597 -0.000165544 18 6 -0.000096849 0.000066874 0.000003096 19 6 -0.000024090 -0.000167997 -0.000078672 20 6 0.000065222 0.000143447 0.000156896 21 6 0.000032535 -0.000062043 0.000074730 22 6 -0.000097374 0.000092052 0.000023548 23 1 -0.000000096 0.000086507 0.000021086 24 1 0.000059296 0.000161493 0.000161171 25 1 0.000057335 0.000027400 0.000047910 26 1 0.000019754 -0.000074509 -0.000040244 27 1 -0.000019026 -0.000122097 -0.000234880 28 1 0.000241070 0.000269866 -0.000143142 29 1 0.001506859 0.000649772 -0.002507412 30 1 0.001416798 -0.000645089 -0.002561385 ------------------------------------------------------------------- Cartesian Forces: Max 0.005545031 RMS 0.001343084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005703154 RMS 0.000799300 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 12 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00114 0.00143 0.00933 0.01575 0.01624 Eigenvalues --- 0.01748 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01774 0.01781 0.01813 0.01917 Eigenvalues --- 0.02001 0.02081 0.02265 0.02291 0.02398 Eigenvalues --- 0.02429 0.02620 0.02705 0.02779 0.02802 Eigenvalues --- 0.03184 0.11075 0.12087 0.14352 0.15065 Eigenvalues --- 0.15514 0.15913 0.15975 0.15991 0.16000 Eigenvalues --- 0.16001 0.16007 0.16030 0.16078 0.16174 Eigenvalues --- 0.16555 0.20459 0.20614 0.21812 0.22000 Eigenvalues --- 0.22008 0.22123 0.22338 0.22892 0.23677 Eigenvalues --- 0.25733 0.26583 0.30833 0.32548 0.33633 Eigenvalues --- 0.34642 0.34796 0.34808 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34818 0.34824 0.34833 Eigenvalues --- 0.34861 0.35087 0.35265 0.35815 0.36267 Eigenvalues --- 0.38254 0.38367 0.39496 0.40971 0.41764 Eigenvalues --- 0.41824 0.41903 0.42274 0.43156 0.43904 Eigenvalues --- 0.49656 0.62745 0.651821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.45489921D-03 EMin= 1.14152795D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09641966 RMS(Int)= 0.00373076 Iteration 2 RMS(Cart)= 0.01138279 RMS(Int)= 0.00045775 Iteration 3 RMS(Cart)= 0.00005182 RMS(Int)= 0.00045671 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00045671 Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000693 Iteration 4 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000738 Iteration 5 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000762 Iteration 6 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54703 0.00013 0.00000 0.00325 0.00325 2.55028 R2 2.77366 -0.00047 0.00000 -0.00254 -0.00254 2.77112 R3 2.06146 -0.00013 0.00000 0.00014 0.00014 2.06161 R4 2.77809 -0.00307 0.00000 -0.01748 -0.01748 2.76061 R5 2.06084 -0.00031 0.00000 -0.00032 -0.00032 2.06051 R6 2.54703 0.00012 0.00000 0.00389 0.00389 2.55092 R7 2.06085 -0.00032 0.00000 -0.00070 -0.00070 2.06014 R8 2.77365 -0.00047 0.00000 -0.00372 -0.00372 2.76994 R9 2.06146 -0.00013 0.00000 0.00009 0.00009 2.06155 R10 2.65950 -0.00027 0.00000 -0.00016 -0.00016 2.65934 R11 2.66200 -0.00002 0.00000 0.00091 0.00091 2.66291 R12 2.63396 -0.00018 0.00000 -0.00112 -0.00112 2.63284 R13 2.05571 -0.00008 0.00000 -0.00029 -0.00029 2.05542 R14 2.63686 -0.00009 0.00000 0.00006 0.00006 2.63692 R15 2.05455 -0.00024 0.00000 -0.00061 -0.00061 2.05394 R16 2.64344 -0.00039 0.00000 -0.00107 -0.00107 2.64237 R17 2.05351 -0.00007 0.00000 -0.00019 -0.00019 2.05332 R18 2.62950 -0.00017 0.00000 -0.00065 -0.00065 2.62885 R19 2.05432 -0.00008 0.00000 -0.00019 -0.00019 2.05413 R20 2.05322 -0.00026 0.00000 -0.00104 -0.00104 2.05217 R21 2.66201 -0.00003 0.00000 0.00117 0.00117 2.66318 R22 2.65950 -0.00027 0.00000 0.00013 0.00013 2.65963 R23 2.62951 -0.00017 0.00000 -0.00055 -0.00055 2.62895 R24 2.05322 -0.00025 0.00000 -0.00079 -0.00079 2.05243 R25 2.64343 -0.00039 0.00000 -0.00062 -0.00062 2.64281 R26 2.05432 -0.00008 0.00000 -0.00014 -0.00014 2.05418 R27 2.63687 -0.00009 0.00000 -0.00002 -0.00002 2.63684 R28 2.05351 -0.00007 0.00000 -0.00015 -0.00015 2.05336 R29 2.63396 -0.00018 0.00000 -0.00008 -0.00007 2.63388 R30 2.05454 -0.00024 0.00000 -0.00060 -0.00060 2.05394 R31 2.05570 -0.00007 0.00000 -0.00028 -0.00028 2.05542 A1 2.22355 0.00016 0.00000 0.00186 0.00186 2.22542 A2 2.05650 -0.00022 0.00000 -0.00117 -0.00117 2.05533 A3 2.00313 0.00006 0.00000 -0.00069 -0.00069 2.00244 A4 2.16102 -0.00043 0.00000 0.00006 -0.00228 2.15874 A5 2.09133 0.00004 0.00000 -0.00775 -0.01007 2.08126 A6 2.02876 0.00048 0.00000 0.00002 -0.00238 2.02638 A7 2.16106 -0.00045 0.00000 -0.00268 -0.00479 2.15627 A8 2.02871 0.00049 0.00000 0.00188 -0.00028 2.02843 A9 2.09134 0.00005 0.00000 -0.00647 -0.00856 2.08277 A10 2.22354 0.00019 0.00000 0.00205 0.00205 2.22559 A11 2.05653 -0.00024 0.00000 -0.00256 -0.00257 2.05397 A12 2.00311 0.00005 0.00000 0.00050 0.00050 2.00361 A13 2.07333 0.00005 0.00000 -0.00038 -0.00038 2.07296 A14 2.15345 0.00003 0.00000 0.00092 0.00092 2.15437 A15 2.05641 -0.00008 0.00000 -0.00055 -0.00055 2.05586 A16 2.11733 -0.00003 0.00000 -0.00037 -0.00037 2.11696 A17 2.07714 -0.00003 0.00000 -0.00017 -0.00017 2.07696 A18 2.08871 0.00006 0.00000 0.00054 0.00054 2.08926 A19 2.09562 0.00007 0.00000 0.00075 0.00075 2.09637 A20 2.08997 -0.00003 0.00000 -0.00028 -0.00028 2.08969 A21 2.09760 -0.00004 0.00000 -0.00047 -0.00047 2.09712 A22 2.08412 -0.00002 0.00000 -0.00002 -0.00002 2.08410 A23 2.10022 0.00005 0.00000 -0.00064 -0.00064 2.09958 A24 2.09884 -0.00003 0.00000 0.00066 0.00066 2.09949 A25 2.10267 -0.00002 0.00000 -0.00044 -0.00044 2.10223 A26 2.09401 -0.00003 0.00000 0.00080 0.00080 2.09481 A27 2.08649 0.00005 0.00000 -0.00036 -0.00036 2.08613 A28 2.11020 0.00007 0.00000 0.00062 0.00062 2.11082 A29 2.09184 -0.00003 0.00000 0.00026 0.00026 2.09210 A30 2.08108 -0.00005 0.00000 -0.00085 -0.00085 2.08023 A31 2.15344 0.00001 0.00000 0.00181 0.00181 2.15525 A32 2.07333 0.00007 0.00000 -0.00100 -0.00099 2.07233 A33 2.05642 -0.00008 0.00000 -0.00082 -0.00082 2.05560 A34 2.11019 0.00008 0.00000 0.00056 0.00056 2.11075 A35 2.09187 -0.00003 0.00000 0.00065 0.00065 2.09252 A36 2.08106 -0.00005 0.00000 -0.00119 -0.00119 2.07987 A37 2.10267 -0.00002 0.00000 0.00000 -0.00000 2.10267 A38 2.08650 0.00005 0.00000 -0.00035 -0.00035 2.08616 A39 2.09400 -0.00003 0.00000 0.00034 0.00034 2.09434 A40 2.08413 -0.00002 0.00000 -0.00018 -0.00018 2.08395 A41 2.09883 -0.00003 0.00000 0.00074 0.00074 2.09957 A42 2.10022 0.00005 0.00000 -0.00055 -0.00055 2.09966 A43 2.09561 0.00007 0.00000 0.00048 0.00048 2.09609 A44 2.09759 -0.00004 0.00000 -0.00044 -0.00044 2.09715 A45 2.08998 -0.00003 0.00000 -0.00004 -0.00004 2.08994 A46 2.11732 -0.00003 0.00000 -0.00002 -0.00003 2.11730 A47 2.07714 -0.00003 0.00000 -0.00006 -0.00006 2.07707 A48 2.08872 0.00005 0.00000 0.00010 0.00010 2.08882 D1 -3.10247 -0.00058 0.00000 0.07645 0.07619 -3.02628 D2 -0.03279 0.00092 0.00000 -0.05599 -0.05573 -0.08852 D3 0.04127 -0.00086 0.00000 0.07522 0.07497 0.11624 D4 3.11096 0.00064 0.00000 -0.05722 -0.05696 3.05400 D5 -0.12838 -0.00007 0.00000 0.00333 0.00333 -0.12505 D6 3.01122 -0.00004 0.00000 0.00352 0.00352 3.01474 D7 3.01111 0.00019 0.00000 0.00452 0.00452 3.01564 D8 -0.13247 0.00023 0.00000 0.00472 0.00472 -0.12776 D9 2.30383 0.00570 0.00000 0.00000 -0.00000 2.30383 D10 -0.76819 0.00427 0.00000 0.12165 0.12171 -0.64648 D11 -0.76821 0.00427 0.00000 0.12839 0.12842 -0.63979 D12 2.44295 0.00283 0.00000 0.25004 0.25014 2.69309 D13 -3.10233 -0.00059 0.00000 0.06777 0.06752 -3.03480 D14 0.04139 -0.00086 0.00000 0.07342 0.07318 0.11456 D15 -0.03267 0.00091 0.00000 -0.05770 -0.05745 -0.09012 D16 3.11104 0.00064 0.00000 -0.05204 -0.05180 3.05925 D17 3.01160 -0.00004 0.00000 0.01174 0.01174 3.02334 D18 -0.12794 -0.00008 0.00000 0.01241 0.01241 -0.11553 D19 -0.13206 0.00023 0.00000 0.00623 0.00622 -0.12583 D20 3.01159 0.00019 0.00000 0.00690 0.00689 3.01848 D21 -3.13074 -0.00006 0.00000 -0.00035 -0.00035 -3.13109 D22 0.00628 -0.00005 0.00000 -0.00008 -0.00008 0.00620 D23 0.00892 -0.00002 0.00000 -0.00098 -0.00098 0.00793 D24 -3.13725 -0.00001 0.00000 -0.00071 -0.00071 -3.13796 D25 3.13136 0.00005 0.00000 -0.00100 -0.00100 3.13036 D26 -0.02248 0.00008 0.00000 0.00243 0.00243 -0.02006 D27 -0.00819 0.00002 0.00000 -0.00034 -0.00034 -0.00853 D28 3.12115 0.00004 0.00000 0.00309 0.00309 3.12424 D29 -0.00383 0.00002 0.00000 0.00176 0.00176 -0.00207 D30 3.13944 0.00001 0.00000 -0.00067 -0.00067 3.13877 D31 -3.14082 0.00000 0.00000 0.00149 0.00149 -3.13933 D32 0.00245 -0.00001 0.00000 -0.00094 -0.00094 0.00151 D33 -0.00220 -0.00000 0.00000 -0.00120 -0.00120 -0.00340 D34 -3.13900 -0.00001 0.00000 -0.00195 -0.00195 -3.14095 D35 3.13771 0.00001 0.00000 0.00124 0.00124 3.13895 D36 0.00090 -0.00000 0.00000 0.00049 0.00049 0.00139 D37 0.00289 -0.00000 0.00000 -0.00011 -0.00011 0.00278 D38 -3.13356 -0.00001 0.00000 -0.00105 -0.00105 -3.13461 D39 3.13970 0.00001 0.00000 0.00064 0.00064 3.14034 D40 0.00325 -0.00000 0.00000 -0.00031 -0.00031 0.00294 D41 0.00243 -0.00000 0.00000 0.00088 0.00088 0.00332 D42 -3.12698 -0.00003 0.00000 -0.00253 -0.00253 -3.12951 D43 3.13890 0.00000 0.00000 0.00183 0.00182 3.14073 D44 0.00949 -0.00002 0.00000 -0.00159 -0.00159 0.00790 D45 3.13150 0.00005 0.00000 0.00097 0.00097 3.13247 D46 -0.02236 0.00007 0.00000 0.00243 0.00243 -0.01993 D47 -0.00812 0.00002 0.00000 0.00078 0.00078 -0.00734 D48 3.12121 0.00004 0.00000 0.00224 0.00224 3.12345 D49 -3.13083 -0.00006 0.00000 -0.00335 -0.00335 -3.13419 D50 0.00619 -0.00004 0.00000 0.00115 0.00115 0.00734 D51 0.00887 -0.00002 0.00000 -0.00317 -0.00317 0.00571 D52 -3.13729 -0.00001 0.00000 0.00133 0.00133 -3.13595 D53 0.00238 -0.00000 0.00000 0.00255 0.00255 0.00493 D54 3.13886 0.00001 0.00000 0.00171 0.00171 3.14057 D55 -3.12703 -0.00002 0.00000 0.00109 0.00109 -3.12594 D56 0.00946 -0.00002 0.00000 0.00025 0.00025 0.00971 D57 0.00289 -0.00000 0.00000 -0.00352 -0.00352 -0.00063 D58 3.13968 0.00001 0.00000 -0.00018 -0.00018 3.13950 D59 -3.13357 -0.00001 0.00000 -0.00268 -0.00268 -3.13625 D60 0.00322 -0.00000 0.00000 0.00066 0.00066 0.00388 D61 -0.00216 -0.00000 0.00000 0.00116 0.00116 -0.00101 D62 3.13772 0.00001 0.00000 0.00176 0.00176 3.13948 D63 -3.13895 -0.00001 0.00000 -0.00219 -0.00219 -3.14114 D64 0.00093 -0.00000 0.00000 -0.00159 -0.00159 -0.00065 D65 -0.00385 0.00002 0.00000 0.00222 0.00222 -0.00162 D66 -3.14084 0.00000 0.00000 -0.00230 -0.00230 3.14004 D67 3.13945 0.00001 0.00000 0.00162 0.00162 3.14107 D68 0.00245 -0.00001 0.00000 -0.00290 -0.00290 -0.00045 Item Value Threshold Converged? Maximum Force 0.003068 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.342348 0.001800 NO RMS Displacement 0.106761 0.001200 NO Predicted change in Energy=-8.247726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405694 -0.659806 0.198831 2 6 0 0.204302 0.164900 1.075783 3 6 0 1.435641 -0.174085 1.784994 4 6 0 2.499968 0.652015 1.868460 5 6 0 3.814882 0.358236 2.445722 6 6 0 4.842948 1.309266 2.307860 7 6 0 6.115932 1.078972 2.825150 8 6 0 6.393333 -0.111578 3.498034 9 6 0 5.382566 -1.065658 3.650567 10 6 0 4.111503 -0.834798 3.134480 11 1 0 3.338757 -1.584831 3.274581 12 1 0 5.585886 -1.993744 4.178664 13 1 0 7.384898 -0.294037 3.903175 14 1 0 6.891871 1.830002 2.701773 15 1 0 4.634587 2.238693 1.782688 16 1 0 2.389433 1.662602 1.472708 17 6 0 -1.559681 -0.359648 -0.654745 18 6 0 -2.301799 0.835214 -0.567115 19 6 0 -3.382003 1.069809 -1.411813 20 6 0 -3.757310 0.117272 -2.364527 21 6 0 -3.037446 -1.074030 -2.462582 22 6 0 -1.954102 -1.307635 -1.617331 23 1 0 -1.398623 -2.239239 -1.698653 24 1 0 -3.319651 -1.823656 -3.197272 25 1 0 -4.602699 0.302662 -3.021513 26 1 0 -3.939075 1.999073 -1.323686 27 1 0 -2.037891 1.583128 0.174898 28 1 0 -0.013171 -1.672509 0.096158 29 1 0 -0.114408 1.205775 1.138446 30 1 0 1.539384 -1.212363 2.100766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349549 0.000000 3 C 2.478377 1.460852 0.000000 4 C 3.598806 2.477035 1.349889 0.000000 5 C 4.888578 3.866575 2.526008 1.465789 0.000000 6 C 5.989448 4.934027 3.752793 2.472772 1.407261 7 C 7.242410 6.232430 4.955522 3.764670 2.440954 8 C 7.577075 6.651906 5.245677 4.289158 2.824269 9 C 6.751530 5.912547 4.455725 3.799432 2.436547 10 C 5.390151 4.528118 3.068859 2.531890 1.409150 11 H 4.933236 4.209641 2.798378 2.772043 2.165459 12 H 7.315565 6.576402 5.124973 4.675465 3.416336 13 H 8.634192 7.730830 6.316229 5.375651 3.910837 14 H 8.106683 7.080959 5.884496 4.622864 3.420455 15 H 6.026137 4.942445 4.006839 2.661109 2.155840 16 H 3.850854 2.678705 2.093003 1.090928 2.163338 17 C 1.466416 2.526166 3.867650 4.885773 6.246134 18 C 2.533175 3.070664 4.529852 5.387259 6.835092 19 C 3.800547 4.457418 5.914097 6.747764 8.196467 20 C 4.290453 5.247129 6.653582 7.573484 8.974110 21 C 3.765742 4.956198 6.233803 7.238792 8.549692 22 C 2.472993 3.752324 4.934684 5.985792 7.250152 23 H 2.661007 4.005839 4.943046 6.023508 7.148661 24 H 4.623765 5.884862 7.082151 8.102997 9.354443 25 H 5.376971 6.317759 7.732487 8.630282 10.037401 26 H 4.676802 5.127301 6.578304 7.312020 8.776368 27 H 2.774057 2.801855 4.212556 4.932270 6.396245 28 H 1.090955 2.093570 2.682629 3.854911 4.929338 29 H 2.109056 1.090377 2.173635 2.770295 4.226892 30 H 2.775969 2.174831 1.090181 2.110117 2.786336 6 7 8 9 10 6 C 0.000000 7 C 1.393238 0.000000 8 C 2.416404 1.395397 0.000000 9 C 2.781064 2.412173 1.398280 0.000000 10 C 2.411499 2.788537 2.421150 1.391130 0.000000 11 H 3.401902 3.874343 3.398653 2.141976 1.085962 12 H 3.868041 3.399196 2.158189 1.087000 2.146457 13 H 3.402518 2.158140 1.086569 2.160682 3.405647 14 H 2.150446 1.086899 2.156920 3.400450 3.875415 15 H 1.087682 2.150828 3.399908 3.868744 3.398133 16 H 2.615733 4.007058 4.825026 4.598404 3.458905 17 C 7.249549 8.549523 8.975386 8.199327 6.837129 18 C 7.716062 9.078825 9.645060 8.969483 7.590863 19 C 9.030123 10.400130 11.002703 10.344350 8.969334 20 C 9.859841 11.195468 11.724229 11.005363 9.646955 21 C 9.515136 10.787949 11.197984 10.405155 9.082500 22 C 8.273765 9.516143 9.862920 9.035265 7.719770 23 H 8.221997 9.377838 9.604534 8.716419 7.462782 24 H 10.331974 11.563954 11.920587 11.099372 9.812797 25 H 10.892002 12.234181 12.790185 12.086955 10.729744 26 H 9.528267 10.916162 11.595796 11.001308 9.629013 27 H 7.209054 8.588529 9.219588 8.611592 7.240203 28 H 6.112651 7.251479 7.419742 6.489690 5.190964 29 H 5.094469 6.455864 7.046543 6.456538 5.099649 30 H 4.161133 5.169114 5.169614 4.146499 2.797663 11 12 13 14 15 11 H 0.000000 12 H 2.456454 0.000000 13 H 4.293314 2.490250 0.000000 14 H 4.961231 4.302074 2.489576 0.000000 15 H 4.303981 4.955723 4.298302 2.471249 0.000000 16 H 3.833247 5.559530 5.889846 4.670178 2.338522 17 C 6.398075 8.780162 10.039146 9.353583 7.145727 18 C 7.240933 9.630213 10.728039 9.808098 7.456861 19 C 8.612665 11.002810 12.084508 11.092879 8.708435 20 C 9.222302 11.600218 12.790702 11.916622 9.598112 21 C 8.592549 10.923089 12.237504 11.562667 9.373182 22 C 7.212627 9.534974 10.895885 10.332021 8.218722 23 H 6.899570 9.131620 10.597855 10.230090 8.280775 24 H 9.288504 11.564686 12.936130 12.345976 10.226074 25 H 10.308741 12.685555 13.856762 12.931121 10.590374 26 H 9.324980 11.702279 12.681120 11.556050 9.122207 27 H 6.967950 9.324491 10.305957 9.283678 6.894688 28 H 4.620117 6.936821 8.433564 8.169236 6.304248 29 H 4.926956 7.209244 8.132205 7.205664 4.902542 30 H 2.180439 4.615452 6.185631 6.185976 4.646637 16 17 18 19 20 16 H 0.000000 17 C 4.920473 0.000000 18 C 5.181999 1.409295 0.000000 19 C 6.479301 2.436668 1.391183 0.000000 20 C 7.409107 2.824956 2.421702 1.398515 0.000000 21 C 7.240627 2.441803 2.789119 2.412236 1.395357 22 C 6.102209 1.407416 2.411566 2.780895 2.416655 23 H 6.295336 2.156048 3.398288 3.868575 3.399991 24 H 8.158208 3.421294 3.875995 3.400572 2.156898 25 H 8.422433 3.911547 3.406145 2.160960 1.086593 26 H 6.926980 3.416513 2.146541 1.087027 2.158138 27 H 4.614307 2.165957 1.086097 2.141912 3.399090 28 H 4.334785 2.163135 3.459252 4.598185 4.824610 29 H 2.567030 2.784762 2.798380 4.147226 5.169757 30 H 3.063081 4.233695 5.105375 6.462706 7.054200 21 22 23 24 25 21 C 0.000000 22 C 1.393791 0.000000 23 H 2.151055 1.087684 0.000000 24 H 1.086898 2.151096 2.471623 0.000000 25 H 2.158171 3.402918 4.298526 2.489644 0.000000 26 H 3.399115 3.867902 4.955581 4.302007 2.490145 27 H 3.875035 3.402296 4.304572 4.961916 4.293586 28 H 4.006440 2.614649 2.337093 4.669297 5.889392 29 H 5.168081 4.158847 4.643970 6.184617 6.185922 30 H 6.464569 5.102722 4.911409 7.214784 8.139916 26 27 28 29 30 26 H 0.000000 27 H 2.456271 0.000000 28 H 5.559603 3.834692 0.000000 29 H 4.617304 2.184172 3.062863 0.000000 30 H 7.214826 4.931595 2.576939 3.083582 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3122720 0.1463253 0.1418820 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8252823759 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.006675 0.000075 0.011794 Rot= 1.000000 -0.000156 -0.000003 -0.000064 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.108755604 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004968078 -0.003625600 0.005566657 2 6 0.006227213 0.007085138 -0.005556912 3 6 0.001629301 -0.006683224 -0.007854426 4 6 -0.003034530 0.003538092 0.007320207 5 6 -0.000299730 -0.000144693 -0.000133616 6 6 0.000001646 0.000041865 0.000091976 7 6 0.000235048 -0.000030399 -0.000103939 8 6 0.000206331 0.000154793 0.000040999 9 6 -0.000125617 -0.000011870 0.000003569 10 6 0.000000544 0.000008309 -0.000245916 11 1 -0.000162110 -0.000026797 0.000028273 12 1 0.000070241 0.000047941 0.000030184 13 1 -0.000029966 -0.000061891 0.000044062 14 1 -0.000007114 0.000008629 0.000043785 15 1 -0.000007649 0.000021325 0.000000762 16 1 0.000074887 -0.000103152 -0.000063094 17 6 0.000242624 -0.000039961 0.000331590 18 6 0.000241132 -0.000043934 -0.000067711 19 6 -0.000102056 -0.000113345 0.000092843 20 6 0.000173727 0.000054172 -0.000237413 21 6 0.000222709 0.000006563 0.000119955 22 6 -0.000529575 -0.000063262 0.000046101 23 1 0.000084549 0.000037460 -0.000055217 24 1 0.000015544 -0.000011194 0.000025834 25 1 -0.000030724 0.000055966 0.000089749 26 1 -0.000049310 -0.000061920 -0.000010037 27 1 0.000121289 -0.000030454 0.000086381 28 1 0.000020267 0.000104480 0.000071588 29 1 -0.000194516 -0.000071278 0.000164912 30 1 -0.000026076 -0.000041760 0.000128854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007854426 RMS 0.002039275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008869278 RMS 0.001048882 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 12 out of 31 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= -7.14D-04 DEPred=-8.25D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.9424D+00 1.0764D+00 Trust test= 8.66D-01 RLast= 3.59D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00143 0.01146 0.01576 0.01624 Eigenvalues --- 0.01748 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01774 0.01781 0.01845 0.01920 Eigenvalues --- 0.02008 0.02082 0.02266 0.02291 0.02399 Eigenvalues --- 0.02431 0.02619 0.02712 0.02782 0.02801 Eigenvalues --- 0.03184 0.10962 0.12106 0.14304 0.15069 Eigenvalues --- 0.15495 0.15883 0.15932 0.15988 0.15998 Eigenvalues --- 0.16001 0.16002 0.16030 0.16077 0.16155 Eigenvalues --- 0.16538 0.20470 0.20628 0.21815 0.22001 Eigenvalues --- 0.22010 0.22126 0.22338 0.22892 0.23678 Eigenvalues --- 0.25737 0.26582 0.30813 0.32552 0.33448 Eigenvalues --- 0.34629 0.34796 0.34808 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34819 0.34824 0.34833 Eigenvalues --- 0.34857 0.35080 0.35257 0.35792 0.36228 Eigenvalues --- 0.38255 0.38365 0.39494 0.40946 0.41764 Eigenvalues --- 0.41829 0.41908 0.42274 0.43156 0.43930 Eigenvalues --- 0.49621 0.62753 0.651831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.90769390D-05 EMin= 1.14131601D-03 Quartic linear search produced a step of -0.04970. Iteration 1 RMS(Cart)= 0.02113172 RMS(Int)= 0.00012440 Iteration 2 RMS(Cart)= 0.00022071 RMS(Int)= 0.00002100 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002100 Iteration 1 RMS(Cart)= 0.00000143 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 2.55028 0.00040 -0.00016 0.00103 0.00086 2.55114 R2 2.77112 -0.00059 0.00013 -0.00153 -0.00140 2.76972 R3 2.06161 -0.00010 -0.00001 -0.00030 -0.00030 2.06130 R4 2.76061 -0.00081 0.00087 -0.00305 -0.00218 2.75843 R5 2.06051 -0.00000 0.00002 -0.00016 -0.00014 2.06037 R6 2.55092 0.00011 -0.00019 0.00057 0.00038 2.55130 R7 2.06014 0.00007 0.00003 0.00013 0.00017 2.06031 R8 2.76994 -0.00019 0.00018 -0.00101 -0.00082 2.76912 R9 2.06155 -0.00008 -0.00000 -0.00024 -0.00025 2.06131 R10 2.65934 0.00021 0.00001 0.00048 0.00049 2.65983 R11 2.66291 -0.00014 -0.00005 -0.00009 -0.00013 2.66278 R12 2.63284 0.00020 0.00006 0.00050 0.00056 2.63340 R13 2.05542 0.00002 0.00001 0.00006 0.00008 2.05550 R14 2.63692 -0.00001 -0.00000 -0.00012 -0.00013 2.63679 R15 2.05394 -0.00000 0.00003 -0.00005 -0.00002 2.05392 R16 2.64237 0.00015 0.00005 0.00051 0.00057 2.64293 R17 2.05332 -0.00000 0.00001 -0.00002 -0.00001 2.05331 R18 2.62885 0.00012 0.00003 0.00008 0.00011 2.62896 R19 2.05413 -0.00001 0.00001 -0.00005 -0.00004 2.05409 R20 2.05217 0.00014 0.00005 0.00030 0.00035 2.05252 R21 2.66318 -0.00030 -0.00006 -0.00018 -0.00024 2.66295 R22 2.65963 0.00001 -0.00001 0.00003 0.00003 2.65966 R23 2.62895 0.00001 0.00003 -0.00018 -0.00015 2.62880 R24 2.05243 0.00007 0.00004 0.00001 0.00005 2.05247 R25 2.64281 -0.00004 0.00003 -0.00004 -0.00001 2.64280 R26 2.05418 -0.00003 0.00001 -0.00007 -0.00007 2.05412 R27 2.63684 -0.00001 0.00000 -0.00013 -0.00013 2.63671 R28 2.05336 -0.00002 0.00001 -0.00008 -0.00007 2.05329 R29 2.63388 -0.00025 0.00000 -0.00052 -0.00052 2.63336 R30 2.05394 -0.00001 0.00003 -0.00009 -0.00006 2.05388 R31 2.05542 0.00002 0.00001 0.00004 0.00005 2.05547 A1 2.22542 -0.00034 -0.00009 -0.00005 -0.00015 2.22527 A2 2.05533 0.00008 0.00006 -0.00064 -0.00058 2.05475 A3 2.00244 0.00026 0.00003 0.00068 0.00071 2.00315 A4 2.15874 0.00010 0.00011 -0.00006 0.00016 2.15890 A5 2.08126 0.00075 0.00050 -0.00010 0.00050 2.08176 A6 2.02638 -0.00008 0.00012 0.00091 0.00113 2.02751 A7 2.15627 0.00038 0.00024 0.00079 0.00113 2.15740 A8 2.02843 -0.00028 0.00001 -0.00038 -0.00026 2.02817 A9 2.08277 0.00062 0.00043 -0.00098 -0.00045 2.08232 A10 2.22559 -0.00023 -0.00010 0.00012 0.00002 2.22561 A11 2.05397 0.00015 0.00013 0.00013 0.00026 2.05423 A12 2.00361 0.00008 -0.00002 -0.00023 -0.00026 2.00335 A13 2.07296 0.00019 0.00002 0.00038 0.00040 2.07336 A14 2.15437 -0.00016 -0.00005 0.00004 -0.00000 2.15436 A15 2.05586 -0.00003 0.00003 -0.00043 -0.00040 2.05546 A16 2.11696 0.00008 0.00002 0.00062 0.00064 2.11759 A17 2.07696 -0.00004 0.00001 -0.00026 -0.00026 2.07671 A18 2.08926 -0.00004 -0.00003 -0.00035 -0.00038 2.08888 A19 2.09637 -0.00008 -0.00004 -0.00033 -0.00037 2.09600 A20 2.08969 0.00005 0.00001 0.00007 0.00008 2.08977 A21 2.09712 0.00003 0.00002 0.00026 0.00028 2.09741 A22 2.08410 -0.00005 0.00000 -0.00032 -0.00031 2.08378 A23 2.09958 0.00011 0.00003 0.00082 0.00085 2.10043 A24 2.09949 -0.00005 -0.00003 -0.00050 -0.00053 2.09896 A25 2.10223 0.00012 0.00002 0.00059 0.00061 2.10284 A26 2.09481 -0.00015 -0.00004 -0.00089 -0.00093 2.09388 A27 2.08613 0.00003 0.00002 0.00030 0.00032 2.08645 A28 2.11082 -0.00004 -0.00003 -0.00012 -0.00015 2.11067 A29 2.09210 -0.00006 -0.00001 -0.00014 -0.00015 2.09194 A30 2.08023 0.00010 0.00004 0.00025 0.00029 2.08052 A31 2.15525 -0.00040 -0.00009 -0.00044 -0.00053 2.15472 A32 2.07233 0.00032 0.00005 0.00070 0.00075 2.07308 A33 2.05560 0.00008 0.00004 -0.00026 -0.00022 2.05538 A34 2.11075 -0.00005 -0.00003 0.00001 -0.00001 2.11073 A35 2.09252 -0.00011 -0.00003 -0.00046 -0.00049 2.09202 A36 2.07987 0.00017 0.00006 0.00045 0.00051 2.08038 A37 2.10267 0.00000 0.00000 0.00013 0.00013 2.10280 A38 2.08616 0.00005 0.00002 0.00042 0.00044 2.08660 A39 2.09434 -0.00006 -0.00002 -0.00054 -0.00056 2.09379 A40 2.08395 -0.00002 0.00001 -0.00014 -0.00013 2.08382 A41 2.09957 -0.00009 -0.00004 -0.00070 -0.00074 2.09883 A42 2.09966 0.00010 0.00003 0.00084 0.00086 2.10053 A43 2.09609 -0.00002 -0.00002 -0.00004 -0.00007 2.09602 A44 2.09715 0.00003 0.00002 0.00028 0.00031 2.09746 A45 2.08994 -0.00002 0.00000 -0.00024 -0.00024 2.08970 A46 2.11730 0.00001 0.00000 0.00030 0.00030 2.11760 A47 2.07707 -0.00002 0.00000 -0.00025 -0.00025 2.07682 A48 2.08882 0.00002 -0.00000 -0.00005 -0.00006 2.08876 D1 -3.02628 -0.00238 -0.00379 -0.00419 -0.00797 -3.03425 D2 -0.08852 0.00222 0.00277 0.00041 0.00316 -0.08536 D3 0.11624 -0.00230 -0.00373 0.00076 -0.00295 0.11329 D4 3.05400 0.00231 0.00283 0.00536 0.00818 3.06218 D5 -0.12505 0.00009 -0.00017 0.02848 0.02831 -0.09674 D6 3.01474 0.00008 -0.00018 0.02789 0.02771 3.04245 D7 3.01564 0.00000 -0.00022 0.02365 0.02342 3.03906 D8 -0.12776 -0.00000 -0.00023 0.02306 0.02282 -0.10493 D9 2.30383 0.00887 0.00000 0.00000 0.00000 2.30384 D10 -0.64648 0.00448 -0.00605 0.00354 -0.00251 -0.64898 D11 -0.63979 0.00431 -0.00638 -0.00436 -0.01075 -0.65054 D12 2.69309 -0.00008 -0.01243 -0.00082 -0.01326 2.67983 D13 -3.03480 -0.00214 -0.00336 0.00533 0.00198 -3.03282 D14 0.11456 -0.00224 -0.00364 0.00172 -0.00191 0.11266 D15 -0.09012 0.00228 0.00286 0.00175 0.00459 -0.08553 D16 3.05925 0.00218 0.00257 -0.00186 0.00070 3.05995 D17 3.02334 -0.00001 -0.00058 0.01483 0.01425 3.03758 D18 -0.11553 -0.00002 -0.00062 0.01449 0.01387 -0.10166 D19 -0.12583 0.00008 -0.00031 0.01835 0.01804 -0.10779 D20 3.01848 0.00007 -0.00034 0.01801 0.01766 3.03615 D21 -3.13109 -0.00001 0.00002 -0.00123 -0.00122 -3.13231 D22 0.00620 -0.00001 0.00000 -0.00106 -0.00105 0.00514 D23 0.00793 0.00000 0.00005 -0.00091 -0.00086 0.00707 D24 -3.13796 0.00000 0.00004 -0.00073 -0.00070 -3.13866 D25 3.13036 0.00005 0.00005 0.00308 0.00313 3.13349 D26 -0.02006 -0.00002 -0.00012 0.00121 0.00109 -0.01896 D27 -0.00853 0.00004 0.00002 0.00274 0.00275 -0.00578 D28 3.12424 -0.00003 -0.00015 0.00087 0.00072 3.12495 D29 -0.00207 -0.00004 -0.00009 -0.00143 -0.00151 -0.00359 D30 3.13877 0.00002 0.00003 0.00114 0.00118 3.13995 D31 -3.13933 -0.00004 -0.00007 -0.00160 -0.00168 -3.14101 D32 0.00151 0.00002 0.00005 0.00097 0.00101 0.00252 D33 -0.00340 0.00004 0.00006 0.00196 0.00202 -0.00137 D34 -3.14095 0.00005 0.00010 0.00200 0.00210 -3.13885 D35 3.13895 -0.00002 -0.00006 -0.00062 -0.00068 3.13827 D36 0.00139 -0.00002 -0.00002 -0.00058 -0.00060 0.00079 D37 0.00278 0.00000 0.00001 -0.00015 -0.00014 0.00264 D38 -3.13461 0.00001 0.00005 -0.00015 -0.00010 -3.13471 D39 3.14034 -0.00001 -0.00003 -0.00018 -0.00022 3.14012 D40 0.00294 0.00000 0.00002 -0.00019 -0.00017 0.00277 D41 0.00332 -0.00004 -0.00004 -0.00224 -0.00229 0.00103 D42 -3.12951 0.00003 0.00013 -0.00039 -0.00026 -3.12977 D43 3.14073 -0.00005 -0.00009 -0.00224 -0.00233 3.13840 D44 0.00790 0.00002 0.00008 -0.00039 -0.00031 0.00759 D45 3.13247 -0.00001 -0.00005 0.00135 0.00130 3.13377 D46 -0.01993 -0.00003 -0.00012 0.00148 0.00136 -0.01857 D47 -0.00734 -0.00000 -0.00004 0.00194 0.00190 -0.00544 D48 3.12345 -0.00003 -0.00011 0.00206 0.00195 3.12540 D49 -3.13419 0.00008 0.00017 0.00196 0.00213 -3.13206 D50 0.00734 -0.00003 -0.00006 -0.00187 -0.00193 0.00541 D51 0.00571 0.00007 0.00016 0.00140 0.00156 0.00727 D52 -3.13595 -0.00004 -0.00007 -0.00243 -0.00249 -3.13845 D53 0.00493 -0.00008 -0.00013 -0.00467 -0.00479 0.00014 D54 3.14057 -0.00004 -0.00009 -0.00161 -0.00169 3.13888 D55 -3.12594 -0.00006 -0.00005 -0.00478 -0.00484 -3.13078 D56 0.00971 -0.00001 -0.00001 -0.00173 -0.00174 0.00797 D57 -0.00063 0.00010 0.00018 0.00400 0.00417 0.00354 D58 3.13950 0.00002 0.00001 0.00145 0.00146 3.14096 D59 -3.13625 0.00006 0.00013 0.00093 0.00106 -3.13519 D60 0.00388 -0.00002 -0.00003 -0.00162 -0.00165 0.00223 D61 -0.00101 -0.00003 -0.00006 -0.00068 -0.00074 -0.00175 D62 3.13948 -0.00004 -0.00009 -0.00147 -0.00156 3.13792 D63 -3.14114 0.00005 0.00011 0.00187 0.00198 -3.13916 D64 -0.00065 0.00004 0.00008 0.00108 0.00116 0.00051 D65 -0.00162 -0.00006 -0.00011 -0.00203 -0.00214 -0.00376 D66 3.14004 0.00005 0.00011 0.00183 0.00194 -3.14120 D67 3.14107 -0.00005 -0.00008 -0.00124 -0.00133 3.13975 D68 -0.00045 0.00007 0.00014 0.00261 0.00275 0.00230 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.073106 0.001800 NO RMS Displacement 0.021135 0.001200 NO Predicted change in Energy=-1.177277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398973 -0.657354 0.188320 2 6 0 0.208529 0.166517 1.068486 3 6 0 1.437911 -0.172017 1.778936 4 6 0 2.501884 0.654382 1.867050 5 6 0 3.815836 0.359047 2.444603 6 6 0 4.839127 1.318324 2.327233 7 6 0 6.111352 1.087959 2.847148 8 6 0 6.392216 -0.110652 3.503955 9 6 0 5.386275 -1.073365 3.635452 10 6 0 4.116844 -0.843312 3.114852 11 1 0 3.348095 -1.600576 3.238510 12 1 0 5.592932 -2.007737 4.150976 13 1 0 7.382035 -0.293537 3.913146 14 1 0 6.882737 1.846187 2.740459 15 1 0 4.627614 2.254821 1.815984 16 1 0 2.392822 1.665247 1.471963 17 6 0 -1.556768 -0.359683 -0.659682 18 6 0 -2.285476 0.844127 -0.584936 19 6 0 -3.371642 1.075782 -1.422636 20 6 0 -3.763035 0.113793 -2.359233 21 6 0 -3.056174 -1.086152 -2.444710 22 6 0 -1.969534 -1.318407 -1.603784 23 1 0 -1.423087 -2.256078 -1.676459 24 1 0 -3.351476 -1.844000 -3.165641 25 1 0 -4.612349 0.298349 -3.011309 26 1 0 -3.919397 2.011374 -1.344011 27 1 0 -2.005880 1.601344 0.141776 28 1 0 -0.002900 -1.668196 0.082692 29 1 0 -0.118231 1.204209 1.140485 30 1 0 1.541052 -1.210395 2.094876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350006 0.000000 3 C 2.477853 1.459700 0.000000 4 C 3.599133 2.476932 1.350088 0.000000 5 C 4.887587 3.865674 2.525801 1.465354 0.000000 6 C 5.992991 4.934931 3.753667 2.472911 1.407520 7 C 7.245676 6.233459 4.956780 3.765215 2.441874 8 C 7.577109 6.651791 5.246389 4.289454 2.824991 9 C 6.747213 5.910641 4.455184 3.798956 2.436432 10 C 5.384402 4.525738 3.067898 2.531441 1.409080 11 H 4.922788 4.205769 2.796415 2.771607 2.165453 12 H 7.309522 6.574262 5.124514 4.675230 3.416349 13 H 8.634279 7.730649 6.316821 5.375958 3.911554 14 H 8.111994 7.082503 5.885899 4.623323 3.421257 15 H 6.032962 4.944500 4.008132 2.661342 2.155947 16 H 3.851797 2.679575 2.093233 1.090796 2.162674 17 C 1.465675 2.525811 3.866546 4.887265 6.246442 18 C 2.532047 3.068064 4.525930 5.382105 6.829306 19 C 3.799434 4.455342 5.910910 6.745215 8.193235 20 C 4.289709 5.246461 6.652516 7.576471 8.976429 21 C 3.765293 4.956814 6.234711 7.246568 8.556782 22 C 2.472911 3.753663 4.936364 5.994345 7.257672 23 H 2.661226 4.008224 4.946551 6.035945 7.160192 24 H 4.623251 5.885885 7.083967 8.113675 9.364754 25 H 5.376200 6.316880 7.731322 8.633508 10.040168 26 H 4.675846 5.124784 6.574249 7.306517 8.770270 27 H 2.772370 2.796627 4.205329 4.918663 6.382687 28 H 1.090795 2.093482 2.681741 3.853861 4.926570 29 H 2.109705 1.090303 2.173291 2.774024 4.229883 30 H 2.775700 2.173703 1.090269 2.110094 2.785696 6 7 8 9 10 6 C 0.000000 7 C 1.393534 0.000000 8 C 2.416347 1.395331 0.000000 9 C 2.780464 2.412153 1.398580 0.000000 10 C 2.411370 2.789182 2.421881 1.391188 0.000000 11 H 3.401996 3.875174 3.399560 2.142357 1.086147 12 H 3.867421 3.398832 2.157875 1.086979 2.146689 13 H 3.402881 2.158592 1.086566 2.160625 3.406023 14 H 2.150753 1.086889 2.157025 3.400617 3.876047 15 H 1.087723 2.150894 3.399784 3.868184 3.397996 16 H 2.614622 4.006477 4.824724 4.597982 3.458931 17 C 7.255676 8.555325 8.976872 8.195326 6.831609 18 C 7.711391 9.074435 9.640175 8.963493 7.584562 19 C 9.029788 10.399922 11.000538 10.339449 8.963769 20 C 9.869703 11.205308 11.728447 11.002521 9.642311 21 C 9.533557 10.806205 11.207600 10.404013 9.078540 22 C 8.292352 9.534260 9.872514 9.034245 7.715909 23 H 8.247497 9.402838 9.618654 8.716801 7.459451 24 H 10.356540 11.588578 11.934301 11.099416 9.809270 25 H 10.902788 12.245112 12.795171 12.084433 10.725300 26 H 9.522085 10.910291 11.590304 10.995736 9.623507 27 H 7.190997 8.571584 9.206693 8.602546 7.232101 28 H 6.115758 7.254150 7.418120 6.482217 5.181382 29 H 5.098705 6.460180 7.049878 6.458467 5.101601 30 H 4.162416 5.170685 5.169984 4.144622 2.794603 11 12 13 14 15 11 H 0.000000 12 H 2.457167 0.000000 13 H 4.293734 2.489163 0.000000 14 H 4.962049 4.301847 2.490565 0.000000 15 H 4.304048 4.955142 4.298727 2.471278 0.000000 16 H 3.833905 5.559553 5.889690 4.669171 2.336716 17 C 6.386970 8.773638 10.040783 9.362268 7.156195 18 C 7.234115 9.624516 10.723235 9.804005 7.452871 19 C 8.604884 10.997128 12.082515 11.094015 8.710160 20 C 9.210969 11.593870 12.795360 11.930654 9.613502 21 C 8.577778 10.916017 12.247725 11.587344 9.399799 22 C 7.197542 9.528029 10.905903 10.356149 8.245310 23 H 6.881190 9.123880 10.612512 10.262770 8.316029 24 H 9.271281 11.556908 12.950730 12.378959 10.260741 25 H 10.297321 12.679279 13.862310 12.946646 10.606954 26 H 9.319985 11.697545 12.675673 11.549731 9.115714 27 H 6.964703 9.318857 10.293044 9.263942 6.872645 28 H 4.603577 6.926728 8.432042 8.174755 6.311579 29 H 4.927874 7.210897 8.135409 7.210105 4.907457 30 H 2.173831 4.613137 6.185775 6.188140 4.648910 16 17 18 19 20 16 H 0.000000 17 C 4.923770 0.000000 18 C 5.176055 1.409170 0.000000 19 C 6.477285 2.436478 1.391101 0.000000 20 C 7.414826 2.824937 2.421714 1.398508 0.000000 21 C 7.252729 2.441782 2.789034 2.412076 1.395287 22 C 6.114946 1.407429 2.411311 2.780443 2.416308 23 H 6.312726 2.155927 3.398001 3.868150 3.399681 24 H 8.174298 3.421112 3.875877 3.400530 2.156996 25 H 8.428556 3.911487 3.405804 2.160472 1.086553 26 H 6.920522 3.416466 2.146709 1.086992 2.157763 27 H 4.595874 2.165563 1.086123 2.142173 3.399331 28 H 4.333752 2.162829 3.459429 4.598244 4.824635 29 H 2.574456 2.784914 2.793508 4.143762 5.169297 30 H 3.063144 4.231760 5.103408 6.460191 7.051660 21 22 23 24 25 21 C 0.000000 22 C 1.393515 0.000000 23 H 2.150794 1.087710 0.000000 24 H 1.086867 2.150676 2.471064 0.000000 25 H 2.158600 3.402866 4.298641 2.490638 0.000000 26 H 3.398729 3.867414 4.955123 4.301719 2.488880 27 H 3.875005 3.401948 4.304106 4.961858 4.293417 28 H 4.006123 2.614231 2.336053 4.668569 5.889581 29 H 5.170192 4.161962 4.648807 6.187744 6.185069 30 H 6.462025 5.100586 4.909434 7.211888 8.137185 26 27 28 29 30 26 H 0.000000 27 H 2.457079 0.000000 28 H 5.560007 3.834751 0.000000 29 H 4.612277 2.172177 3.063159 0.000000 30 H 7.212646 4.929625 2.577258 3.081298 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3212806 0.1463674 0.1417096 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8562594933 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000524 -0.000276 -0.001010 Rot= 1.000000 0.000137 0.000021 0.000028 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.108765940 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004547280 -0.003358940 0.006196072 2 6 0.005115722 0.006795177 -0.005744965 3 6 0.002494497 -0.006698058 -0.007504043 4 6 -0.003216295 0.003310625 0.006890654 5 6 0.000076608 -0.000021549 0.000052111 6 6 0.000054952 -0.000025948 -0.000009717 7 6 -0.000066384 0.000019484 -0.000004069 8 6 -0.000047292 -0.000022340 0.000013876 9 6 -0.000002575 0.000033205 -0.000012477 10 6 0.000029776 -0.000006790 0.000049440 11 1 0.000008541 0.000005072 0.000000659 12 1 0.000022699 -0.000008726 -0.000008045 13 1 -0.000009729 -0.000021600 -0.000007167 14 1 -0.000002561 -0.000006897 -0.000007894 15 1 -0.000010239 0.000005898 0.000009782 16 1 -0.000024474 0.000013574 0.000021371 17 6 0.000053296 0.000039435 0.000042861 18 6 0.000023293 -0.000055964 0.000084315 19 6 0.000047466 0.000042237 -0.000082267 20 6 -0.000050563 -0.000017330 0.000030465 21 6 0.000019773 -0.000033663 0.000039138 22 6 -0.000024112 0.000005237 -0.000089478 23 1 0.000012713 -0.000004879 0.000014979 24 1 0.000000441 0.000000561 -0.000016757 25 1 -0.000001574 0.000005106 -0.000001711 26 1 -0.000004805 -0.000003928 0.000003644 27 1 0.000006217 0.000004271 0.000010937 28 1 0.000036280 0.000006308 0.000015617 29 1 0.000012543 0.000015395 -0.000013823 30 1 -0.000006933 -0.000014971 0.000026490 ------------------------------------------------------------------- Cartesian Forces: Max 0.007504043 RMS 0.001977540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008769049 RMS 0.001029029 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 12 out of 31 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-05 DEPred=-1.18D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.9424D+00 1.9785D-01 Trust test= 8.78D-01 RLast= 6.59D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00123 0.00144 0.01150 0.01575 0.01626 Eigenvalues --- 0.01749 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01766 0.01775 0.01791 0.01841 0.01933 Eigenvalues --- 0.02051 0.02081 0.02288 0.02388 0.02423 Eigenvalues --- 0.02447 0.02621 0.02711 0.02782 0.02801 Eigenvalues --- 0.03179 0.10989 0.12110 0.14116 0.15171 Eigenvalues --- 0.15503 0.15853 0.15896 0.15969 0.15992 Eigenvalues --- 0.16000 0.16001 0.16025 0.16079 0.16148 Eigenvalues --- 0.16596 0.20438 0.20623 0.21725 0.22000 Eigenvalues --- 0.22022 0.22083 0.22344 0.22886 0.23678 Eigenvalues --- 0.25586 0.26606 0.30750 0.32322 0.33299 Eigenvalues --- 0.34548 0.34795 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34814 0.34816 0.34822 0.34835 Eigenvalues --- 0.34862 0.35091 0.35257 0.35691 0.35819 Eigenvalues --- 0.38239 0.38363 0.39510 0.40680 0.41751 Eigenvalues --- 0.41826 0.41978 0.42175 0.42881 0.43804 Eigenvalues --- 0.49591 0.62820 0.651461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22856588D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80406 0.19594 Iteration 1 RMS(Cart)= 0.00522355 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000143 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 2.55114 -0.00002 -0.00017 0.00015 -0.00001 2.55113 R2 2.76972 -0.00009 0.00027 -0.00054 -0.00027 2.76946 R3 2.06130 0.00001 0.00006 -0.00007 -0.00001 2.06129 R4 2.75843 -0.00003 0.00043 -0.00046 -0.00004 2.75840 R5 2.06037 0.00001 0.00003 -0.00000 0.00003 2.06040 R6 2.55130 -0.00005 -0.00007 0.00001 -0.00007 2.55123 R7 2.06031 0.00002 -0.00003 0.00009 0.00005 2.06036 R8 2.76912 0.00009 0.00016 0.00020 0.00036 2.76948 R9 2.06131 0.00001 0.00005 -0.00006 -0.00001 2.06129 R10 2.65983 -0.00003 -0.00010 0.00005 -0.00004 2.65978 R11 2.66278 0.00003 0.00003 0.00002 0.00005 2.66282 R12 2.63340 -0.00006 -0.00011 -0.00000 -0.00011 2.63328 R13 2.05550 0.00000 -0.00001 0.00002 0.00000 2.05550 R14 2.63679 0.00001 0.00002 -0.00001 0.00002 2.63681 R15 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05391 R16 2.64293 -0.00007 -0.00011 -0.00005 -0.00016 2.64277 R17 2.05331 -0.00001 0.00000 -0.00002 -0.00002 2.05329 R18 2.62896 -0.00004 -0.00002 -0.00005 -0.00007 2.62889 R19 2.05409 0.00001 0.00001 0.00001 0.00002 2.05411 R20 2.05252 -0.00001 -0.00007 0.00004 -0.00003 2.05249 R21 2.66295 -0.00005 0.00005 -0.00021 -0.00016 2.66278 R22 2.65966 0.00004 -0.00000 0.00010 0.00009 2.65975 R23 2.62880 0.00003 0.00003 0.00007 0.00010 2.62890 R24 2.05247 0.00001 -0.00001 0.00004 0.00003 2.05251 R25 2.64280 0.00002 0.00000 -0.00000 0.00000 2.64280 R26 2.05412 -0.00000 0.00001 -0.00002 -0.00000 2.05411 R27 2.63671 0.00002 0.00003 0.00003 0.00006 2.63677 R28 2.05329 0.00000 0.00001 -0.00001 0.00001 2.05330 R29 2.63336 -0.00002 0.00010 -0.00018 -0.00008 2.63328 R30 2.05388 0.00001 0.00001 0.00001 0.00003 2.05391 R31 2.05547 0.00001 -0.00001 0.00003 0.00002 2.05550 A1 2.22527 -0.00002 0.00003 -0.00024 -0.00022 2.22506 A2 2.05475 -0.00003 0.00011 -0.00029 -0.00018 2.05457 A3 2.00315 0.00005 -0.00014 0.00054 0.00040 2.00355 A4 2.15890 0.00003 -0.00003 -0.00074 -0.00077 2.15813 A5 2.08176 0.00078 -0.00010 0.00035 0.00025 2.08201 A6 2.02751 -0.00013 -0.00022 0.00061 0.00040 2.02790 A7 2.15740 0.00026 -0.00022 0.00049 0.00027 2.15767 A8 2.02817 -0.00024 0.00005 -0.00004 0.00001 2.02819 A9 2.08232 0.00067 0.00009 -0.00020 -0.00011 2.08221 A10 2.22561 -0.00008 -0.00000 -0.00041 -0.00042 2.22519 A11 2.05423 0.00003 -0.00005 0.00016 0.00010 2.05433 A12 2.00335 0.00006 0.00005 0.00026 0.00031 2.00366 A13 2.07336 0.00000 -0.00008 0.00010 0.00002 2.07338 A14 2.15436 -0.00000 0.00000 -0.00004 -0.00004 2.15432 A15 2.05546 0.00000 0.00008 -0.00006 0.00002 2.05548 A16 2.11759 -0.00001 -0.00012 0.00008 -0.00005 2.11754 A17 2.07671 0.00000 0.00005 -0.00007 -0.00002 2.07669 A18 2.08888 0.00001 0.00007 -0.00000 0.00007 2.08895 A19 2.09600 0.00001 0.00007 -0.00006 0.00001 2.09601 A20 2.08977 -0.00000 -0.00002 0.00003 0.00002 2.08979 A21 2.09741 -0.00000 -0.00006 0.00003 -0.00003 2.09738 A22 2.08378 0.00002 0.00006 -0.00001 0.00006 2.08384 A23 2.10043 0.00001 -0.00017 0.00026 0.00009 2.10052 A24 2.09896 -0.00003 0.00010 -0.00025 -0.00015 2.09882 A25 2.10284 -0.00001 -0.00012 0.00008 -0.00004 2.10280 A26 2.09388 -0.00001 0.00018 -0.00029 -0.00011 2.09378 A27 2.08645 0.00002 -0.00006 0.00021 0.00015 2.08660 A28 2.11067 0.00000 0.00003 -0.00003 0.00000 2.11067 A29 2.09194 0.00000 0.00003 -0.00004 -0.00001 2.09193 A30 2.08052 -0.00000 -0.00006 0.00006 0.00001 2.08053 A31 2.15472 -0.00005 0.00010 -0.00041 -0.00030 2.15441 A32 2.07308 0.00003 -0.00015 0.00035 0.00020 2.07329 A33 2.05538 0.00002 0.00004 0.00006 0.00010 2.05548 A34 2.11073 -0.00002 0.00000 -0.00009 -0.00009 2.11065 A35 2.09202 0.00000 0.00010 -0.00015 -0.00005 2.09197 A36 2.08038 0.00002 -0.00010 0.00024 0.00014 2.08052 A37 2.10280 0.00001 -0.00003 0.00005 0.00003 2.10282 A38 2.08660 -0.00000 -0.00009 0.00010 0.00001 2.08661 A39 2.09379 -0.00001 0.00011 -0.00015 -0.00004 2.09375 A40 2.08382 -0.00000 0.00003 -0.00001 0.00001 2.08383 A41 2.09883 -0.00000 0.00014 -0.00019 -0.00004 2.09879 A42 2.10053 0.00000 -0.00017 0.00020 0.00003 2.10056 A43 2.09602 -0.00001 0.00001 -0.00005 -0.00003 2.09599 A44 2.09746 -0.00000 -0.00006 0.00003 -0.00003 2.09743 A45 2.08970 0.00001 0.00005 0.00002 0.00006 2.08977 A46 2.11760 0.00000 -0.00006 0.00004 -0.00002 2.11758 A47 2.07682 -0.00002 0.00005 -0.00016 -0.00011 2.07671 A48 2.08876 0.00002 0.00001 0.00012 0.00013 2.08889 D1 -3.03425 -0.00216 0.00156 -0.00108 0.00049 -3.03376 D2 -0.08536 0.00218 -0.00062 0.00040 -0.00022 -0.08558 D3 0.11329 -0.00218 0.00058 -0.00129 -0.00071 0.11258 D4 3.06218 0.00216 -0.00160 0.00019 -0.00141 3.06077 D5 -0.09674 -0.00002 -0.00555 -0.00132 -0.00687 -0.10361 D6 3.04245 -0.00002 -0.00543 -0.00142 -0.00685 3.03560 D7 3.03906 0.00000 -0.00459 -0.00112 -0.00571 3.03336 D8 -0.10493 -0.00000 -0.00447 -0.00122 -0.00569 -0.11062 D9 2.30384 0.00877 -0.00000 0.00000 0.00000 2.30384 D10 -0.64898 0.00441 0.00049 -0.00151 -0.00103 -0.65001 D11 -0.65054 0.00446 0.00211 -0.00141 0.00069 -0.64984 D12 2.67983 0.00010 0.00260 -0.00293 -0.00033 2.67950 D13 -3.03282 -0.00221 -0.00039 -0.00063 -0.00102 -3.03384 D14 0.11266 -0.00218 0.00037 -0.00069 -0.00032 0.11234 D15 -0.08553 0.00218 -0.00090 0.00095 0.00005 -0.08548 D16 3.05995 0.00221 -0.00014 0.00089 0.00075 3.06070 D17 3.03758 0.00001 -0.00279 0.00074 -0.00205 3.03553 D18 -0.10166 0.00001 -0.00272 0.00070 -0.00202 -0.10368 D19 -0.10779 -0.00002 -0.00353 0.00080 -0.00274 -0.11053 D20 3.03615 -0.00002 -0.00346 0.00075 -0.00271 3.03344 D21 -3.13231 0.00000 0.00024 -0.00004 0.00019 -3.13211 D22 0.00514 0.00001 0.00021 0.00024 0.00045 0.00559 D23 0.00707 0.00000 0.00017 -0.00001 0.00016 0.00723 D24 -3.13866 0.00001 0.00014 0.00028 0.00042 -3.13825 D25 3.13349 -0.00001 -0.00061 0.00019 -0.00042 3.13306 D26 -0.01896 0.00000 -0.00021 -0.00014 -0.00035 -0.01932 D27 -0.00578 -0.00001 -0.00054 0.00015 -0.00039 -0.00617 D28 3.12495 0.00000 -0.00014 -0.00018 -0.00032 3.12463 D29 -0.00359 0.00001 0.00030 -0.00024 0.00006 -0.00353 D30 3.13995 -0.00000 -0.00023 0.00006 -0.00017 3.13978 D31 -3.14101 0.00000 0.00033 -0.00053 -0.00020 -3.14121 D32 0.00252 -0.00001 -0.00020 -0.00022 -0.00042 0.00210 D33 -0.00137 -0.00001 -0.00040 0.00034 -0.00005 -0.00143 D34 -3.13885 -0.00001 -0.00041 -0.00006 -0.00047 -3.13932 D35 3.13827 0.00000 0.00013 0.00004 0.00017 3.13844 D36 0.00079 -0.00000 0.00012 -0.00037 -0.00025 0.00054 D37 0.00264 -0.00000 0.00003 -0.00020 -0.00017 0.00246 D38 -3.13471 -0.00001 0.00002 -0.00034 -0.00032 -3.13504 D39 3.14012 0.00001 0.00004 0.00020 0.00024 3.14036 D40 0.00277 -0.00000 0.00003 0.00006 0.00009 0.00286 D41 0.00103 0.00001 0.00045 -0.00004 0.00040 0.00143 D42 -3.12977 -0.00000 0.00005 0.00028 0.00033 -3.12944 D43 3.13840 0.00002 0.00046 0.00010 0.00055 3.13895 D44 0.00759 0.00000 0.00006 0.00042 0.00048 0.00807 D45 3.13377 -0.00001 -0.00026 -0.00058 -0.00083 3.13294 D46 -0.01857 0.00000 -0.00027 -0.00046 -0.00073 -0.01930 D47 -0.00544 -0.00001 -0.00037 -0.00048 -0.00085 -0.00629 D48 3.12540 0.00000 -0.00038 -0.00036 -0.00074 3.12466 D49 -3.13206 -0.00001 -0.00042 0.00029 -0.00012 -3.13218 D50 0.00541 0.00000 0.00038 -0.00027 0.00011 0.00552 D51 0.00727 -0.00001 -0.00031 0.00020 -0.00011 0.00716 D52 -3.13845 -0.00000 0.00049 -0.00036 0.00012 -3.13832 D53 0.00014 0.00003 0.00094 0.00053 0.00147 0.00161 D54 3.13888 0.00000 0.00033 -0.00029 0.00004 3.13892 D55 -3.13078 0.00002 0.00095 0.00042 0.00137 -3.12941 D56 0.00797 -0.00001 0.00034 -0.00041 -0.00006 0.00790 D57 0.00354 -0.00003 -0.00082 -0.00029 -0.00111 0.00243 D58 3.14096 -0.00001 -0.00029 -0.00044 -0.00072 3.14024 D59 -3.13519 -0.00000 -0.00021 0.00054 0.00033 -3.13486 D60 0.00223 0.00001 0.00032 0.00039 0.00072 0.00294 D61 -0.00175 0.00001 0.00015 0.00001 0.00015 -0.00160 D62 3.13792 0.00002 0.00031 0.00028 0.00058 3.13850 D63 -3.13916 -0.00001 -0.00039 0.00016 -0.00023 -3.13939 D64 0.00051 0.00000 -0.00023 0.00042 0.00020 0.00071 D65 -0.00376 0.00002 0.00042 0.00003 0.00045 -0.00331 D66 -3.14120 0.00000 -0.00038 0.00060 0.00022 -3.14098 D67 3.13975 0.00000 0.00026 -0.00024 0.00002 3.13977 D68 0.00230 -0.00001 -0.00054 0.00033 -0.00021 0.00209 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.016789 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy=-5.362886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399485 -0.656683 0.189626 2 6 0 0.208255 0.168461 1.068422 3 6 0 1.437839 -0.170032 1.778503 4 6 0 2.502484 0.655581 1.865336 5 6 0 3.816080 0.359517 2.443815 6 6 0 4.841316 1.316255 2.323028 7 6 0 6.113116 1.084910 2.843385 8 6 0 6.391627 -0.112158 3.504013 9 6 0 5.383798 -1.072297 3.638940 10 6 0 4.114684 -0.841190 3.118138 11 1 0 3.344298 -1.596284 3.244735 12 1 0 5.588874 -2.005509 4.157212 13 1 0 7.381240 -0.296055 3.913220 14 1 0 6.886133 1.841064 2.733903 15 1 0 4.631529 2.251591 1.808947 16 1 0 2.394245 1.666082 1.469112 17 6 0 -1.557067 -0.359799 -0.658697 18 6 0 -2.289785 0.841219 -0.579955 19 6 0 -3.375107 1.073022 -1.418792 20 6 0 -3.762585 0.113210 -2.359243 21 6 0 -3.051866 -1.084221 -2.448405 22 6 0 -1.965447 -1.316152 -1.607174 23 1 0 -1.415749 -2.251705 -1.682743 24 1 0 -3.343802 -1.840132 -3.172754 25 1 0 -4.611646 0.297648 -3.011687 26 1 0 -3.926092 2.006452 -1.337123 27 1 0 -2.013947 1.596080 0.150661 28 1 0 -0.002889 -1.667418 0.084996 29 1 0 -0.117856 1.206488 1.138731 30 1 0 1.540145 -1.207942 2.096349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349998 0.000000 3 C 2.477321 1.459681 0.000000 4 C 3.598815 2.477063 1.350054 0.000000 5 C 4.887230 3.865825 2.525686 1.465546 0.000000 6 C 5.992486 4.935252 3.753559 2.473076 1.407497 7 C 7.244968 6.233599 4.956518 3.765311 2.441768 8 C 7.576336 6.651687 5.246022 4.289536 2.824879 9 C 6.746619 5.910439 4.454874 3.799106 2.436423 10 C 5.384046 4.525584 3.067665 2.531605 1.409104 11 H 4.922647 4.205404 2.796179 2.771694 2.165457 12 H 7.309002 6.574026 5.124287 4.675457 3.416412 13 H 8.633359 7.730483 6.316400 5.376030 3.911431 14 H 8.111246 7.082759 5.885677 4.623435 3.421163 15 H 6.032525 4.945013 4.008096 2.661439 2.155913 16 H 3.851915 2.679920 2.093263 1.090790 2.163047 17 C 1.465533 2.525542 3.865931 4.886890 6.246095 18 C 2.531640 3.067565 4.525499 5.383285 6.830579 19 C 3.799107 4.454767 5.910358 6.745801 8.194021 20 C 4.289512 5.245905 6.651736 7.575773 8.975867 21 C 3.765252 4.956378 6.233775 7.244728 8.554933 22 C 2.472979 3.753382 4.935460 5.992368 7.255648 23 H 2.661326 4.007931 4.945357 6.032722 7.156745 24 H 4.623327 5.885502 7.082957 8.111104 9.362062 25 H 5.376008 6.316283 7.730519 8.632747 10.039567 26 H 4.675489 5.124225 6.573885 7.308022 8.772064 27 H 2.771813 2.796170 4.205218 4.921667 6.385676 28 H 1.090790 2.093362 2.680640 3.852639 4.925141 29 H 2.109863 1.090317 2.173546 2.774461 4.230420 30 H 2.775183 2.173717 1.090297 2.110019 2.785236 6 7 8 9 10 6 C 0.000000 7 C 1.393473 0.000000 8 C 2.416310 1.395339 0.000000 9 C 2.780484 2.412127 1.398496 0.000000 10 C 2.411382 2.789101 2.421747 1.391150 0.000000 11 H 3.401982 3.875079 3.399421 2.142317 1.086133 12 H 3.867452 3.398773 2.157744 1.086989 2.146753 13 H 3.402862 2.158645 1.086555 2.160452 3.405836 14 H 2.150702 1.086881 2.157008 3.400555 3.875959 15 H 1.087724 2.150886 3.399780 3.868206 3.398000 16 H 2.615284 4.007043 4.825145 4.598294 3.459135 17 C 7.255284 8.554734 8.976147 8.194690 6.831177 18 C 7.713986 9.076751 9.641299 8.963509 7.584432 19 C 9.031610 10.401571 11.001261 10.339316 8.963532 20 C 9.869047 11.204509 11.727599 11.001816 9.641781 21 C 9.530540 10.803013 11.205166 10.402709 9.077715 22 C 8.289033 9.530780 9.869879 9.032861 7.715060 23 H 8.241808 9.396949 9.614324 8.714652 7.458130 24 H 10.351935 11.583743 11.930787 11.097736 9.808273 25 H 10.902075 12.244272 12.794308 12.083729 10.724763 26 H 9.525781 10.913825 11.592257 10.996088 9.623538 27 H 7.196674 8.576784 9.209600 8.603196 7.232311 28 H 6.113707 7.251865 7.416087 6.480824 5.180444 29 H 5.099803 6.461087 7.050302 6.458491 5.101512 30 H 4.161812 5.169846 5.169056 4.143870 2.794067 11 12 13 14 15 11 H 0.000000 12 H 2.457275 0.000000 13 H 4.293526 2.488843 0.000000 14 H 4.961945 4.301722 2.490622 0.000000 15 H 4.304020 4.955175 4.298765 2.471298 0.000000 16 H 3.833858 5.559866 5.890142 4.669836 2.337466 17 C 6.386631 8.773016 10.039912 9.361685 7.155930 18 C 7.232743 9.623818 10.724306 9.807080 7.456580 19 C 8.603725 10.996459 12.083200 11.096297 8.712837 20 C 9.210577 11.593228 12.794379 11.929829 9.612889 21 C 8.578168 10.915372 12.245048 11.583498 9.396130 22 C 7.198117 9.527388 10.903023 10.351977 8.241284 23 H 6.882417 9.123071 10.607846 10.255670 8.309100 24 H 9.272233 11.556316 12.946881 12.373010 10.255021 25 H 10.296934 12.678654 13.861319 12.945766 10.606257 26 H 9.318352 11.696927 12.677673 11.554428 9.120894 27 H 6.962419 9.318089 10.295950 9.270630 6.880550 28 H 4.603550 6.925681 8.429786 8.172195 6.309395 29 H 4.927199 7.210750 8.135838 7.211318 4.908980 30 H 2.173608 4.612535 6.184736 6.187285 4.648400 16 17 18 19 20 16 H 0.000000 17 C 4.923884 0.000000 18 C 5.178727 1.409085 0.000000 19 C 6.478976 2.436388 1.391152 0.000000 20 C 7.414464 2.824872 2.421777 1.398509 0.000000 21 C 7.250603 2.441776 2.789121 2.412113 1.395318 22 C 6.112624 1.407478 2.411353 2.780429 2.416276 23 H 6.308669 2.155911 3.397979 3.868147 3.399723 24 H 8.171025 3.421154 3.875978 3.400564 2.157018 25 H 8.428089 3.911426 3.405852 2.160452 1.086557 26 H 6.923688 3.416384 2.146758 1.086989 2.157737 27 H 4.601671 2.165470 1.086140 2.142317 3.399449 28 H 4.332926 2.162965 3.459092 4.598179 4.824962 29 H 2.575078 2.784840 2.793668 4.143479 5.168669 30 H 3.063156 4.231116 5.101962 6.459002 7.051006 21 22 23 24 25 21 C 0.000000 22 C 1.393474 0.000000 23 H 2.150846 1.087721 0.000000 24 H 1.086881 2.150688 2.471217 0.000000 25 H 2.158649 3.402849 4.298727 2.490678 0.000000 26 H 3.398747 3.867396 4.955116 4.301722 2.488807 27 H 3.875104 3.401975 4.304028 4.961971 4.293531 28 H 4.006807 2.615046 2.337192 4.669526 5.889956 29 H 5.169460 4.161407 4.648047 6.186884 6.184345 30 H 6.461939 5.100683 4.910019 7.212215 8.136545 26 27 28 29 30 26 H 0.000000 27 H 2.457275 0.000000 28 H 5.559790 3.833939 0.000000 29 H 4.612207 2.173299 3.063154 0.000000 30 H 7.211157 4.927455 2.576356 3.081472 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3207264 0.1463641 0.1417535 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8795280327 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000087 0.000047 0.000048 Rot= 1.000000 0.000021 -0.000013 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) = -618.108766505 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004502437 -0.003330360 0.006195897 2 6 0.005169876 0.006726606 -0.005786690 3 6 0.002465622 -0.006673381 -0.007378838 4 6 -0.003135388 0.003286940 0.006989110 5 6 -0.000003191 -0.000009428 0.000002444 6 6 0.000004513 -0.000003487 -0.000000956 7 6 -0.000012688 0.000012145 0.000010905 8 6 0.000009042 -0.000005260 -0.000018404 9 6 -0.000003361 -0.000000835 0.000003988 10 6 -0.000015457 0.000006524 0.000002183 11 1 0.000001094 -0.000001485 -0.000002994 12 1 0.000001024 -0.000000425 0.000002064 13 1 -0.000000493 -0.000001739 0.000002373 14 1 0.000000037 0.000001378 -0.000001663 15 1 -0.000000557 -0.000000350 -0.000003453 16 1 0.000005817 0.000006355 0.000000004 17 6 0.000003767 -0.000003013 -0.000004132 18 6 0.000006544 0.000011925 0.000004561 19 6 -0.000019260 -0.000008544 0.000009072 20 6 0.000001777 0.000017055 -0.000001903 21 6 0.000014463 -0.000011508 0.000002069 22 6 -0.000011818 -0.000009623 -0.000015312 23 1 0.000003575 -0.000001236 0.000006073 24 1 -0.000003143 -0.000001226 0.000000679 25 1 -0.000000210 0.000000179 0.000000281 26 1 0.000002150 0.000003778 -0.000003160 27 1 0.000000438 -0.000000124 -0.000000207 28 1 0.000014553 -0.000000907 0.000004626 29 1 0.000009275 -0.000007090 -0.000005967 30 1 -0.000005565 -0.000002864 -0.000012650 ------------------------------------------------------------------- Cartesian Forces: Max 0.007378838 RMS 0.001971350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008760182 RMS 0.001027604 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 12 out of 31 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= -5.65D-07 DEPred=-5.36D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.42D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00122 0.00144 0.01178 0.01576 0.01623 Eigenvalues --- 0.01749 0.01753 0.01760 0.01765 0.01765 Eigenvalues --- 0.01767 0.01775 0.01832 0.01850 0.01983 Eigenvalues --- 0.02080 0.02082 0.02282 0.02397 0.02427 Eigenvalues --- 0.02480 0.02617 0.02711 0.02784 0.02805 Eigenvalues --- 0.03170 0.10847 0.12105 0.13824 0.14850 Eigenvalues --- 0.15343 0.15717 0.15900 0.15959 0.15991 Eigenvalues --- 0.16000 0.16001 0.16025 0.16089 0.16149 Eigenvalues --- 0.16584 0.18458 0.20528 0.21704 0.22001 Eigenvalues --- 0.22041 0.22088 0.22316 0.22907 0.23682 Eigenvalues --- 0.25475 0.26713 0.30935 0.32502 0.33299 Eigenvalues --- 0.34416 0.34794 0.34804 0.34811 0.34812 Eigenvalues --- 0.34813 0.34814 0.34818 0.34821 0.34828 Eigenvalues --- 0.34859 0.35094 0.35257 0.35479 0.35853 Eigenvalues --- 0.38255 0.38361 0.39611 0.40497 0.41714 Eigenvalues --- 0.41817 0.41956 0.42117 0.43269 0.43766 Eigenvalues --- 0.49641 0.62807 0.651661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.27002279D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93084 0.03921 0.02995 Iteration 1 RMS(Cart)= 0.00068152 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000032 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 2.55113 0.00002 -0.00002 0.00007 0.00004 2.55117 R2 2.76946 0.00000 0.00006 -0.00008 -0.00002 2.76944 R3 2.06129 0.00001 0.00001 0.00000 0.00001 2.06131 R4 2.75840 0.00001 0.00007 -0.00005 0.00002 2.75842 R5 2.06040 -0.00001 0.00000 -0.00003 -0.00003 2.06037 R6 2.55123 -0.00002 -0.00001 -0.00003 -0.00003 2.55120 R7 2.06036 -0.00000 -0.00001 0.00000 -0.00001 2.06036 R8 2.76948 -0.00002 -0.00000 -0.00002 -0.00002 2.76946 R9 2.06129 0.00001 0.00001 0.00000 0.00001 2.06130 R10 2.65978 -0.00000 -0.00001 0.00000 -0.00001 2.65977 R11 2.66282 -0.00001 0.00000 -0.00002 -0.00002 2.66280 R12 2.63328 -0.00001 -0.00001 -0.00002 -0.00003 2.63325 R13 2.05550 0.00000 -0.00000 0.00001 0.00000 2.05550 R14 2.63681 0.00000 0.00000 0.00001 0.00002 2.63682 R15 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R16 2.64277 0.00001 -0.00001 0.00001 0.00000 2.64278 R17 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R18 2.62889 0.00000 0.00000 0.00000 0.00000 2.62890 R19 2.05411 0.00000 -0.00000 0.00001 0.00001 2.05412 R20 2.05249 0.00000 -0.00001 0.00000 -0.00001 2.05249 R21 2.66278 0.00001 0.00002 -0.00001 0.00001 2.66279 R22 2.65975 0.00001 -0.00001 0.00004 0.00004 2.65978 R23 2.62890 0.00000 -0.00000 0.00002 0.00002 2.62892 R24 2.05251 -0.00000 -0.00000 0.00000 0.00000 2.05251 R25 2.64280 -0.00000 0.00000 -0.00001 -0.00001 2.64279 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63677 0.00002 -0.00000 0.00005 0.00005 2.63682 R28 2.05330 0.00000 0.00000 -0.00000 0.00000 2.05330 R29 2.63328 -0.00001 0.00002 -0.00005 -0.00003 2.63326 R30 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05550 0.00000 -0.00000 0.00001 0.00001 2.05550 A1 2.22506 -0.00000 0.00002 -0.00001 0.00001 2.22507 A2 2.05457 -0.00001 0.00003 -0.00016 -0.00013 2.05444 A3 2.00355 0.00001 -0.00005 0.00017 0.00012 2.00367 A4 2.15813 0.00016 0.00005 -0.00035 -0.00030 2.15783 A5 2.08201 0.00072 -0.00003 0.00019 0.00016 2.08217 A6 2.02790 -0.00019 -0.00006 0.00017 0.00011 2.02801 A7 2.15767 0.00024 -0.00005 0.00019 0.00014 2.15781 A8 2.02819 -0.00023 0.00001 -0.00017 -0.00016 2.02802 A9 2.08221 0.00069 0.00002 -0.00005 -0.00002 2.08219 A10 2.22519 -0.00002 0.00003 -0.00016 -0.00013 2.22506 A11 2.05433 0.00002 -0.00002 0.00011 0.00010 2.05443 A12 2.00366 0.00001 -0.00001 0.00005 0.00003 2.00369 A13 2.07338 -0.00000 -0.00001 -0.00001 -0.00002 2.07336 A14 2.15432 -0.00001 0.00000 -0.00002 -0.00002 2.15431 A15 2.05548 0.00001 0.00001 0.00003 0.00004 2.05551 A16 2.11754 -0.00000 -0.00002 0.00001 -0.00001 2.11753 A17 2.07669 -0.00000 0.00001 -0.00002 -0.00001 2.07667 A18 2.08895 0.00000 0.00001 0.00002 0.00002 2.08897 A19 2.09601 -0.00000 0.00001 -0.00002 -0.00001 2.09600 A20 2.08979 -0.00000 -0.00000 0.00002 0.00002 2.08981 A21 2.09738 0.00000 -0.00001 0.00000 -0.00001 2.09737 A22 2.08384 0.00000 0.00001 0.00001 0.00001 2.08385 A23 2.10052 0.00000 -0.00003 0.00004 0.00001 2.10053 A24 2.09882 -0.00000 0.00003 -0.00005 -0.00002 2.09880 A25 2.10280 -0.00000 -0.00002 0.00001 -0.00000 2.10280 A26 2.09378 -0.00000 0.00004 -0.00005 -0.00002 2.09376 A27 2.08660 0.00000 -0.00002 0.00004 0.00002 2.08662 A28 2.11067 -0.00001 0.00000 -0.00003 -0.00003 2.11065 A29 2.09193 0.00000 0.00001 0.00001 0.00001 2.09195 A30 2.08053 0.00000 -0.00001 0.00002 0.00002 2.08054 A31 2.15441 -0.00001 0.00004 -0.00010 -0.00007 2.15435 A32 2.07329 0.00001 -0.00004 0.00007 0.00004 2.07332 A33 2.05548 0.00001 -0.00000 0.00003 0.00003 2.05551 A34 2.11065 -0.00000 0.00001 -0.00002 -0.00001 2.11063 A35 2.09197 0.00000 0.00002 -0.00002 -0.00000 2.09197 A36 2.08052 0.00000 -0.00002 0.00004 0.00002 2.08053 A37 2.10282 -0.00000 -0.00001 -0.00001 -0.00001 2.10281 A38 2.08661 0.00000 -0.00001 0.00002 0.00001 2.08662 A39 2.09375 0.00000 0.00002 -0.00002 0.00000 2.09375 A40 2.08383 0.00000 0.00000 0.00002 0.00002 2.08385 A41 2.09879 -0.00000 0.00002 -0.00004 -0.00001 2.09878 A42 2.10056 -0.00000 -0.00003 0.00002 -0.00001 2.10055 A43 2.09599 -0.00000 0.00000 -0.00001 -0.00000 2.09599 A44 2.09743 -0.00000 -0.00001 -0.00002 -0.00002 2.09741 A45 2.08977 0.00000 0.00000 0.00002 0.00003 2.08979 A46 2.11758 -0.00000 -0.00001 -0.00002 -0.00002 2.11756 A47 2.07671 -0.00000 0.00002 -0.00006 -0.00005 2.07666 A48 2.08889 0.00001 -0.00001 0.00008 0.00007 2.08896 D1 -3.03376 -0.00218 0.00020 -0.00024 -0.00003 -3.03379 D2 -0.08558 0.00218 -0.00008 -0.00012 -0.00020 -0.08578 D3 0.11258 -0.00218 0.00014 -0.00024 -0.00010 0.11249 D4 3.06077 0.00218 -0.00015 -0.00012 -0.00027 3.06050 D5 -0.10361 -0.00000 -0.00037 -0.00006 -0.00044 -0.10404 D6 3.03560 -0.00000 -0.00036 -0.00001 -0.00037 3.03524 D7 3.03336 -0.00000 -0.00031 -0.00006 -0.00037 3.03298 D8 -0.11062 0.00000 -0.00029 -0.00001 -0.00030 -0.11092 D9 2.30384 0.00876 -0.00000 0.00000 0.00000 2.30384 D10 -0.65001 0.00443 0.00015 0.00018 0.00032 -0.64968 D11 -0.64984 0.00443 0.00027 -0.00011 0.00016 -0.64968 D12 2.67950 0.00011 0.00042 0.00007 0.00049 2.67999 D13 -3.03384 -0.00218 0.00001 0.00011 0.00013 -3.03371 D14 0.11234 -0.00218 0.00008 0.00010 0.00018 0.11252 D15 -0.08548 0.00218 -0.00014 -0.00008 -0.00022 -0.08570 D16 3.06070 0.00218 -0.00007 -0.00009 -0.00017 3.06053 D17 3.03553 0.00000 -0.00028 0.00002 -0.00027 3.03527 D18 -0.10368 0.00000 -0.00028 0.00002 -0.00026 -0.10394 D19 -0.11053 -0.00000 -0.00035 0.00003 -0.00032 -0.11085 D20 3.03344 0.00000 -0.00034 0.00003 -0.00031 3.03313 D21 -3.13211 0.00000 0.00002 0.00004 0.00006 -3.13205 D22 0.00559 0.00000 0.00000 0.00004 0.00004 0.00563 D23 0.00723 0.00000 0.00001 0.00003 0.00005 0.00728 D24 -3.13825 0.00000 -0.00001 0.00004 0.00003 -3.13821 D25 3.13306 -0.00000 -0.00006 -0.00014 -0.00020 3.13286 D26 -0.01932 0.00000 -0.00001 -0.00003 -0.00004 -0.01935 D27 -0.00617 -0.00000 -0.00006 -0.00014 -0.00019 -0.00636 D28 3.12463 0.00000 0.00000 -0.00003 -0.00002 3.12461 D29 -0.00353 0.00000 0.00004 0.00020 0.00024 -0.00329 D30 3.13978 -0.00000 -0.00002 -0.00000 -0.00003 3.13975 D31 -3.14121 0.00001 0.00006 0.00019 0.00025 -3.14095 D32 0.00210 0.00000 -0.00000 -0.00001 -0.00001 0.00209 D33 -0.00143 -0.00001 -0.00006 -0.00032 -0.00038 -0.00181 D34 -3.13932 -0.00000 -0.00003 -0.00009 -0.00012 -3.13945 D35 3.13844 -0.00000 0.00001 -0.00012 -0.00011 3.13833 D36 0.00054 0.00000 0.00004 0.00010 0.00014 0.00068 D37 0.00246 0.00000 0.00002 0.00022 0.00024 0.00270 D38 -3.13504 0.00000 0.00003 0.00016 0.00018 -3.13485 D39 3.14036 -0.00000 -0.00001 -0.00001 -0.00002 3.14034 D40 0.00286 -0.00000 -0.00000 -0.00007 -0.00007 0.00279 D41 0.00143 0.00000 0.00004 0.00001 0.00005 0.00149 D42 -3.12944 -0.00000 -0.00002 -0.00010 -0.00011 -3.12955 D43 3.13895 0.00000 0.00003 0.00007 0.00010 3.13905 D44 0.00807 -0.00000 -0.00002 -0.00004 -0.00006 0.00801 D45 3.13294 0.00000 0.00002 0.00007 0.00009 3.13302 D46 -0.01930 0.00000 0.00001 -0.00001 -0.00000 -0.01930 D47 -0.00629 0.00000 0.00000 0.00001 0.00002 -0.00628 D48 3.12466 -0.00000 -0.00001 -0.00007 -0.00007 3.12458 D49 -3.13218 0.00000 -0.00006 0.00011 0.00005 -3.13213 D50 0.00552 0.00000 0.00005 -0.00003 0.00002 0.00554 D51 0.00716 0.00000 -0.00004 0.00016 0.00012 0.00728 D52 -3.13832 0.00000 0.00007 0.00003 0.00009 -3.13823 D53 0.00161 -0.00000 0.00004 -0.00023 -0.00019 0.00142 D54 3.13892 0.00000 0.00005 0.00002 0.00007 3.13899 D55 -3.12941 -0.00000 0.00005 -0.00015 -0.00010 -3.12951 D56 0.00790 0.00000 0.00006 0.00010 0.00016 0.00806 D57 0.00243 0.00000 -0.00005 0.00028 0.00023 0.00266 D58 3.14024 0.00000 0.00001 0.00010 0.00011 3.14035 D59 -3.13486 -0.00000 -0.00005 0.00002 -0.00003 -3.13489 D60 0.00294 -0.00000 0.00000 -0.00015 -0.00015 0.00280 D61 -0.00160 -0.00000 0.00001 -0.00011 -0.00009 -0.00169 D62 3.13850 -0.00000 0.00001 -0.00017 -0.00016 3.13834 D63 -3.13939 0.00000 -0.00004 0.00007 0.00002 -3.13937 D64 0.00071 -0.00000 -0.00005 0.00000 -0.00005 0.00066 D65 -0.00331 -0.00000 0.00003 -0.00011 -0.00008 -0.00339 D66 -3.14098 -0.00000 -0.00007 0.00002 -0.00005 -3.14104 D67 3.13977 0.00000 0.00004 -0.00005 -0.00001 3.13976 D68 0.00209 0.00000 -0.00007 0.00008 0.00002 0.00211 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-3.894671D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399387 -0.656138 0.189864 2 6 0 0.208123 0.169298 1.068581 3 6 0 1.437738 -0.169206 1.778625 4 6 0 2.502474 0.656256 1.865506 5 6 0 3.815998 0.359778 2.443901 6 6 0 4.841533 1.316170 2.322967 7 6 0 6.113302 1.084406 2.843173 8 6 0 6.391552 -0.112875 3.503545 9 6 0 5.383366 -1.072599 3.638763 10 6 0 4.114218 -0.840997 3.118255 11 1 0 3.343575 -1.595803 3.244970 12 1 0 5.588219 -2.005887 4.156993 13 1 0 7.381179 -0.297165 3.912543 14 1 0 6.886582 1.840274 2.733573 15 1 0 4.631983 2.251555 1.808875 16 1 0 2.394418 1.666868 1.469501 17 6 0 -1.556976 -0.359668 -0.658580 18 6 0 -2.290237 0.841012 -0.579667 19 6 0 -3.375623 1.072460 -1.418536 20 6 0 -3.762456 0.112713 -2.359312 21 6 0 -3.051209 -1.084425 -2.448610 22 6 0 -1.964840 -1.316070 -1.607259 23 1 0 -1.414719 -2.251377 -1.682840 24 1 0 -3.342772 -1.840321 -3.173128 25 1 0 -4.611501 0.296913 -3.011846 26 1 0 -3.927007 2.005650 -1.336795 27 1 0 -2.014826 1.595832 0.151151 28 1 0 -0.002415 -1.666758 0.085469 29 1 0 -0.117975 1.207324 1.138689 30 1 0 1.540021 -1.207219 2.096131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350021 0.000000 3 C 2.477154 1.459692 0.000000 4 C 3.598743 2.477148 1.350036 0.000000 5 C 4.886946 3.865818 2.525577 1.465533 0.000000 6 C 5.992277 4.935311 3.753461 2.473046 1.407492 7 C 7.244630 6.233598 4.956380 3.765266 2.441743 8 C 7.575782 6.651576 5.245836 4.289483 2.824840 9 C 6.746004 5.910269 4.454684 3.799068 2.436399 10 C 5.383520 4.525422 3.067484 2.531574 1.409095 11 H 4.922034 4.205153 2.795991 2.771668 2.165454 12 H 7.308308 6.573823 5.124112 4.675440 3.416404 13 H 8.632752 7.730358 6.316207 5.375978 3.911393 14 H 8.110973 7.082808 5.885562 4.623402 3.421150 15 H 6.032459 4.945135 4.008016 2.661390 2.155901 16 H 3.852165 2.680175 2.093313 1.090794 2.163061 17 C 1.465525 2.525563 3.865819 4.886946 6.245946 18 C 2.531590 3.067527 4.525470 5.383593 6.830787 19 C 3.799076 4.454737 5.910331 6.746123 8.194251 20 C 4.289483 5.245870 6.651618 7.575874 8.975793 21 C 3.765254 4.956380 6.233602 7.244650 8.554585 22 C 2.473015 3.753426 4.935286 5.992250 7.255237 23 H 2.661335 4.007942 4.945067 6.032370 7.156013 24 H 4.623366 5.885535 7.082779 8.110957 9.361594 25 H 5.375979 6.316244 7.730405 8.632862 10.039515 26 H 4.675458 5.124190 6.573913 7.308475 8.772496 27 H 2.771734 2.796101 4.205262 4.922175 6.386160 28 H 1.090797 2.093308 2.680202 3.852193 4.924361 29 H 2.109966 1.090300 2.173614 2.774652 4.230610 30 H 2.774680 2.173617 1.090295 2.109986 2.785048 6 7 8 9 10 6 C 0.000000 7 C 1.393458 0.000000 8 C 2.416297 1.395347 0.000000 9 C 2.780489 2.412144 1.398497 0.000000 10 C 2.411398 2.789119 2.421747 1.391152 0.000000 11 H 3.401993 3.875093 3.399426 2.142326 1.086131 12 H 3.867460 3.398785 2.157738 1.086992 2.146770 13 H 3.402852 2.158657 1.086556 2.160442 3.405830 14 H 2.150699 1.086882 2.157013 3.400568 3.875977 15 H 1.087726 2.150887 3.399782 3.868212 3.398005 16 H 2.615295 4.007036 4.825132 4.598281 3.459117 17 C 7.255273 8.554577 8.975705 8.194130 6.830711 18 C 7.714480 9.077144 9.641368 8.963327 7.584248 19 C 9.032159 10.402019 11.001345 10.339121 8.963342 20 C 9.869178 11.204492 11.727227 11.001269 9.641333 21 C 9.530278 10.802549 11.204365 10.401842 9.077037 22 C 8.288672 9.530216 9.869006 9.031952 7.714346 23 H 8.241030 9.395922 9.612993 8.713377 7.457133 24 H 10.351490 11.583058 11.929756 11.096699 9.807489 25 H 10.902246 12.244296 12.793959 12.083191 10.724325 26 H 9.526623 10.914606 11.592657 10.996128 9.623522 27 H 7.197545 8.577587 9.210071 8.603325 7.232360 28 H 6.112945 7.250919 7.414891 6.479626 5.179415 29 H 5.100107 6.461362 7.050490 6.458574 5.101545 30 H 4.161601 5.169575 5.168728 4.143565 2.793805 11 12 13 14 15 11 H 0.000000 12 H 2.457312 0.000000 13 H 4.293525 2.488813 0.000000 14 H 4.961961 4.301724 2.490631 0.000000 15 H 4.304013 4.955184 4.298775 2.471323 0.000000 16 H 3.833825 5.559866 5.890133 4.669849 2.337463 17 C 6.386011 8.772320 10.039407 9.361631 7.156119 18 C 7.232272 9.623453 10.724350 9.807655 7.457338 19 C 8.603228 10.996054 12.083255 11.096954 8.713678 20 C 9.209923 11.592490 12.793935 11.929960 9.613273 21 C 8.577391 10.914340 12.244132 11.583116 9.396083 22 C 7.197337 9.526340 10.902039 10.351474 8.241116 23 H 6.881457 9.121681 10.606370 10.254653 8.308494 24 H 9.271408 11.555115 12.945701 12.372371 10.254780 25 H 10.296279 12.677911 13.860896 12.945953 10.606694 26 H 9.317961 11.696737 12.678074 11.555473 9.122062 27 H 6.962091 9.318017 10.296427 9.271662 6.881721 28 H 4.602514 6.924414 8.428508 8.171292 6.308799 29 H 4.927096 7.210793 8.136035 7.211664 4.909345 30 H 2.173393 4.612259 6.184389 6.187023 4.648210 16 17 18 19 20 16 H 0.000000 17 C 4.924337 0.000000 18 C 5.179490 1.409089 0.000000 19 C 6.479772 2.436390 1.391162 0.000000 20 C 7.415005 2.824849 2.421773 1.398504 0.000000 21 C 7.250935 2.441764 2.789145 2.412146 1.395344 22 C 6.112896 1.407497 2.411395 2.780467 2.416284 23 H 6.308678 2.155900 3.397998 3.868189 3.399765 24 H 8.171274 3.421162 3.876005 3.400583 2.157029 25 H 8.428650 3.911403 3.405848 2.160441 1.086557 26 H 6.924628 3.416395 2.146775 1.086992 2.157737 27 H 4.602664 2.165473 1.086140 2.142336 3.399453 28 H 4.332830 2.163042 3.459110 4.598247 4.825078 29 H 2.575410 2.785025 2.793860 4.143652 5.168793 30 H 3.063173 4.230623 5.101570 6.458589 7.050493 21 22 23 24 25 21 C 0.000000 22 C 1.393459 0.000000 23 H 2.150879 1.087725 0.000000 24 H 1.086883 2.150693 2.471298 0.000000 25 H 2.158665 3.402850 4.298773 2.490673 0.000000 26 H 3.398782 3.867437 4.955161 4.301737 2.488797 27 H 3.875129 3.402011 4.304030 4.961998 4.293537 28 H 4.006971 2.615229 2.337370 4.669749 5.890079 29 H 5.169593 4.161569 4.648138 6.187020 6.184461 30 H 6.461358 5.100098 4.909315 7.211628 8.136035 26 27 28 29 30 26 H 0.000000 27 H 2.457310 0.000000 28 H 5.559841 3.833876 0.000000 29 H 4.612382 2.173525 3.063165 0.000000 30 H 7.210818 4.927167 2.575471 3.081504 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3204601 0.1463701 0.1417625 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8862481649 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000026 0.000027 0.000025 Rot= 1.000000 0.000014 -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) = -618.108766543 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004497786 -0.003309011 0.006205968 2 6 0.005193381 0.006691609 -0.005798979 3 6 0.002439782 -0.006675405 -0.007400405 4 6 -0.003132724 0.003295398 0.007000599 5 6 -0.000003928 -0.000001196 -0.000001225 6 6 -0.000001963 0.000001461 0.000003237 7 6 0.000007244 -0.000005824 -0.000005292 8 6 0.000001022 0.000007866 0.000006151 9 6 0.000001358 -0.000002947 -0.000002589 10 6 -0.000002401 0.000001186 -0.000004173 11 1 -0.000000245 -0.000000029 0.000001807 12 1 -0.000000722 0.000000491 0.000000218 13 1 0.000000060 -0.000000817 0.000000594 14 1 -0.000000972 0.000001591 -0.000000695 15 1 0.000000248 0.000000468 0.000000078 16 1 0.000002620 0.000001242 -0.000000245 17 6 -0.000000437 -0.000004916 -0.000003906 18 6 -0.000002915 0.000002836 0.000001716 19 6 0.000002473 0.000000382 -0.000004384 20 6 0.000000035 -0.000001573 0.000003599 21 6 -0.000002142 0.000001263 -0.000000315 22 6 0.000002384 0.000000984 0.000000847 23 1 -0.000000674 0.000000057 0.000000946 24 1 0.000000225 0.000000448 0.000000300 25 1 -0.000000096 -0.000000789 -0.000000028 26 1 0.000000021 -0.000000072 0.000000316 27 1 0.000000101 -0.000001164 0.000000143 28 1 0.000000624 0.000000286 -0.000000362 29 1 -0.000001648 -0.000002780 -0.000002099 30 1 -0.000002925 -0.000001045 -0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007400405 RMS 0.001972119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008765138 RMS 0.001028165 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 12 out of 31 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= -3.81D-08 DEPred=-3.89D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.60D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00124 0.00144 0.01162 0.01575 0.01631 Eigenvalues --- 0.01749 0.01753 0.01759 0.01764 0.01765 Eigenvalues --- 0.01767 0.01775 0.01825 0.01875 0.02022 Eigenvalues --- 0.02081 0.02229 0.02347 0.02395 0.02448 Eigenvalues --- 0.02474 0.02618 0.02709 0.02786 0.02801 Eigenvalues --- 0.03159 0.10894 0.12069 0.13350 0.14344 Eigenvalues --- 0.15267 0.15634 0.15924 0.15958 0.15991 Eigenvalues --- 0.16000 0.16001 0.16026 0.16068 0.16155 Eigenvalues --- 0.16682 0.17385 0.20537 0.21735 0.22001 Eigenvalues --- 0.22045 0.22105 0.22324 0.22908 0.23697 Eigenvalues --- 0.25445 0.26652 0.30930 0.32641 0.33405 Eigenvalues --- 0.34507 0.34797 0.34801 0.34811 0.34812 Eigenvalues --- 0.34814 0.34814 0.34818 0.34824 0.34833 Eigenvalues --- 0.34863 0.35090 0.35258 0.35667 0.35860 Eigenvalues --- 0.38263 0.38365 0.39653 0.40589 0.41763 Eigenvalues --- 0.41811 0.42003 0.42253 0.43372 0.43898 Eigenvalues --- 0.49661 0.62988 0.646631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.58244200D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90163 0.08888 0.00903 0.00046 Iteration 1 RMS(Cart)= 0.00014732 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55117 0.00001 -0.00000 0.00002 0.00002 2.55119 R2 2.76944 0.00000 0.00000 -0.00001 -0.00000 2.76944 R3 2.06131 -0.00000 -0.00000 0.00000 0.00000 2.06131 R4 2.75842 0.00000 -0.00000 0.00000 -0.00000 2.75842 R5 2.06037 -0.00000 0.00000 -0.00001 -0.00001 2.06036 R6 2.55120 -0.00000 0.00000 -0.00001 -0.00001 2.55119 R7 2.06036 0.00000 -0.00000 0.00000 0.00000 2.06036 R8 2.76946 -0.00000 -0.00000 -0.00001 -0.00001 2.76945 R9 2.06130 0.00000 -0.00000 0.00000 0.00000 2.06131 R10 2.65977 0.00000 0.00000 0.00000 0.00000 2.65978 R11 2.66280 -0.00000 0.00000 -0.00001 -0.00000 2.66280 R12 2.63325 0.00000 0.00000 0.00000 0.00001 2.63326 R13 2.05550 0.00000 -0.00000 0.00000 0.00000 2.05550 R14 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R15 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64278 0.00000 0.00000 0.00001 0.00001 2.64279 R17 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R18 2.62890 0.00000 0.00000 0.00001 0.00001 2.62890 R19 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R20 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R21 2.66279 0.00000 0.00000 0.00001 0.00001 2.66280 R22 2.65978 -0.00000 -0.00000 0.00000 -0.00000 2.65978 R23 2.62892 -0.00000 -0.00000 0.00000 -0.00000 2.62891 R24 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 R25 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.63682 -0.00000 -0.00001 0.00000 -0.00000 2.63682 R28 2.05330 -0.00000 -0.00000 -0.00000 -0.00000 2.05330 R29 2.63326 0.00000 0.00000 -0.00000 0.00000 2.63326 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 2.22507 -0.00000 0.00000 -0.00001 -0.00001 2.22506 A2 2.05444 0.00000 0.00001 -0.00002 -0.00001 2.05443 A3 2.00367 0.00000 -0.00002 0.00003 0.00001 2.00368 A4 2.15783 0.00021 0.00004 -0.00008 -0.00004 2.15779 A5 2.08217 0.00069 -0.00002 0.00002 0.00000 2.08217 A6 2.02801 -0.00021 -0.00002 0.00005 0.00004 2.02805 A7 2.15781 0.00022 -0.00002 0.00010 0.00008 2.15788 A8 2.02802 -0.00022 0.00002 -0.00009 -0.00007 2.02795 A9 2.08219 0.00069 0.00000 -0.00002 -0.00001 2.08217 A10 2.22506 -0.00000 0.00002 -0.00003 -0.00001 2.22504 A11 2.05443 0.00000 -0.00001 0.00004 0.00003 2.05446 A12 2.00369 -0.00000 -0.00001 -0.00001 -0.00002 2.00367 A13 2.07336 0.00000 0.00000 -0.00000 0.00000 2.07337 A14 2.15431 0.00000 0.00000 0.00000 0.00000 2.15431 A15 2.05551 -0.00000 -0.00000 -0.00000 -0.00001 2.05551 A16 2.11753 0.00000 0.00000 0.00001 0.00001 2.11754 A17 2.07667 -0.00000 0.00000 -0.00001 -0.00000 2.07667 A18 2.08897 -0.00000 -0.00000 -0.00000 -0.00001 2.08897 A19 2.09600 -0.00000 0.00000 -0.00001 -0.00000 2.09600 A20 2.08981 -0.00000 -0.00000 -0.00001 -0.00001 2.08979 A21 2.09737 0.00000 0.00000 0.00002 0.00002 2.09739 A22 2.08385 -0.00000 -0.00000 -0.00000 -0.00001 2.08385 A23 2.10053 0.00000 -0.00000 0.00002 0.00002 2.10054 A24 2.09880 -0.00000 0.00000 -0.00001 -0.00001 2.09879 A25 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A26 2.09376 -0.00000 0.00000 -0.00001 -0.00000 2.09376 A27 2.08662 -0.00000 -0.00000 -0.00000 -0.00000 2.08662 A28 2.11065 -0.00000 0.00000 -0.00001 -0.00000 2.11064 A29 2.09195 0.00000 -0.00000 0.00001 0.00001 2.09195 A30 2.08054 -0.00000 -0.00000 -0.00000 -0.00000 2.08054 A31 2.15435 -0.00000 0.00001 -0.00003 -0.00002 2.15433 A32 2.07332 0.00000 -0.00001 0.00002 0.00001 2.07334 A33 2.05551 0.00000 -0.00000 0.00001 0.00000 2.05551 A34 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A35 2.09197 -0.00000 0.00000 -0.00001 -0.00000 2.09197 A36 2.08053 0.00000 -0.00000 0.00001 0.00001 2.08054 A37 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A38 2.08662 -0.00000 -0.00000 0.00000 0.00000 2.08662 A39 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A40 2.08385 0.00000 -0.00000 0.00001 0.00000 2.08385 A41 2.09878 0.00000 0.00000 -0.00000 -0.00000 2.09878 A42 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A43 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A44 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A45 2.08979 -0.00000 -0.00000 0.00000 0.00000 2.08979 A46 2.11756 -0.00000 0.00000 -0.00001 -0.00000 2.11755 A47 2.07666 0.00000 0.00001 -0.00001 -0.00000 2.07666 A48 2.08896 0.00000 -0.00001 0.00002 0.00001 2.08897 D1 -3.03379 -0.00218 0.00000 -0.00002 -0.00002 -3.03380 D2 -0.08578 0.00218 0.00002 -0.00003 -0.00001 -0.08579 D3 0.11249 -0.00218 0.00002 -0.00005 -0.00003 0.11245 D4 3.06050 0.00218 0.00004 -0.00006 -0.00002 3.06047 D5 -0.10404 0.00000 0.00010 0.00000 0.00010 -0.10394 D6 3.03524 0.00000 0.00009 0.00002 0.00011 3.03534 D7 3.03298 0.00000 0.00008 0.00003 0.00011 3.03310 D8 -0.11092 0.00000 0.00007 0.00005 0.00012 -0.11080 D9 2.30384 0.00877 -0.00000 0.00000 0.00000 2.30384 D10 -0.64968 0.00443 -0.00002 0.00007 0.00005 -0.64963 D11 -0.64968 0.00443 -0.00002 0.00002 -0.00001 -0.64968 D12 2.67999 0.00010 -0.00004 0.00008 0.00004 2.68003 D13 -3.03371 -0.00218 -0.00000 0.00004 0.00004 -3.03367 D14 0.11252 -0.00218 -0.00001 0.00005 0.00004 0.11255 D15 -0.08570 0.00218 0.00002 -0.00003 -0.00001 -0.08571 D16 3.06053 0.00218 0.00001 -0.00003 -0.00002 3.06051 D17 3.03527 -0.00000 0.00004 0.00000 0.00004 3.03531 D18 -0.10394 -0.00000 0.00004 0.00001 0.00005 -0.10389 D19 -0.11085 0.00000 0.00005 -0.00000 0.00005 -0.11080 D20 3.03313 0.00000 0.00005 0.00001 0.00005 3.03319 D21 -3.13205 0.00000 -0.00001 0.00002 0.00001 -3.13204 D22 0.00563 -0.00000 -0.00001 0.00000 -0.00000 0.00563 D23 0.00728 0.00000 -0.00001 0.00002 0.00001 0.00729 D24 -3.13821 -0.00000 -0.00001 -0.00000 -0.00001 -3.13822 D25 3.13286 0.00000 0.00002 0.00001 0.00003 3.13289 D26 -0.01935 -0.00000 0.00001 -0.00002 -0.00002 -0.01937 D27 -0.00636 0.00000 0.00002 0.00001 0.00003 -0.00633 D28 3.12461 -0.00000 0.00001 -0.00002 -0.00001 3.12460 D29 -0.00329 -0.00000 -0.00002 -0.00007 -0.00010 -0.00339 D30 3.13975 0.00000 0.00000 0.00001 0.00001 3.13976 D31 -3.14095 -0.00000 -0.00002 -0.00006 -0.00008 -3.14103 D32 0.00209 0.00000 0.00000 0.00002 0.00003 0.00212 D33 -0.00181 0.00000 0.00004 0.00010 0.00014 -0.00167 D34 -3.13945 0.00000 0.00002 0.00005 0.00006 -3.13938 D35 3.13833 0.00000 0.00001 0.00002 0.00003 3.13836 D36 0.00068 -0.00000 -0.00001 -0.00003 -0.00004 0.00064 D37 0.00270 -0.00000 -0.00002 -0.00007 -0.00009 0.00260 D38 -3.13485 -0.00000 -0.00001 -0.00003 -0.00004 -3.13490 D39 3.14034 -0.00000 -0.00000 -0.00002 -0.00002 3.14032 D40 0.00279 0.00000 0.00001 0.00002 0.00003 0.00282 D41 0.00149 -0.00000 -0.00001 0.00002 0.00001 0.00149 D42 -3.12955 0.00000 0.00001 0.00005 0.00005 -3.12950 D43 3.13905 -0.00000 -0.00001 -0.00003 -0.00004 3.13901 D44 0.00801 0.00000 0.00000 0.00000 0.00000 0.00802 D45 3.13302 -0.00000 -0.00000 -0.00002 -0.00002 3.13301 D46 -0.01930 -0.00000 0.00001 -0.00000 0.00001 -0.01930 D47 -0.00628 -0.00000 0.00001 -0.00003 -0.00002 -0.00630 D48 3.12458 -0.00000 0.00001 -0.00002 -0.00000 3.12458 D49 -3.13213 -0.00000 -0.00000 -0.00003 -0.00003 -3.13217 D50 0.00554 0.00000 -0.00000 0.00002 0.00001 0.00556 D51 0.00728 -0.00000 -0.00001 -0.00002 -0.00003 0.00725 D52 -3.13823 0.00000 -0.00001 0.00003 0.00002 -3.13821 D53 0.00142 0.00000 0.00001 0.00007 0.00008 0.00150 D54 3.13899 0.00000 -0.00001 0.00002 0.00001 3.13900 D55 -3.12951 0.00000 -0.00000 0.00006 0.00005 -3.12945 D56 0.00806 -0.00000 -0.00001 0.00000 -0.00001 0.00805 D57 0.00266 -0.00000 -0.00001 -0.00006 -0.00008 0.00258 D58 3.14035 -0.00000 -0.00000 -0.00004 -0.00005 3.14030 D59 -3.13489 -0.00000 -0.00000 -0.00001 -0.00001 -3.13490 D60 0.00280 0.00000 0.00001 0.00001 0.00002 0.00281 D61 -0.00169 0.00000 0.00001 0.00002 0.00003 -0.00166 D62 3.13834 0.00000 0.00001 0.00002 0.00003 3.13837 D63 -3.13937 -0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D64 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D65 -0.00339 0.00000 0.00000 0.00002 0.00003 -0.00336 D66 -3.14104 -0.00000 0.00000 -0.00002 -0.00002 -3.14106 D67 3.13976 0.00000 0.00000 0.00002 0.00002 3.13978 D68 0.00211 -0.00000 -0.00000 -0.00003 -0.00003 0.00208 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-3.855671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4655 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0903 -DE/DX = 0.0 ! ! R6 R(3,4) 1.35 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0903 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4655 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4091 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3935 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3985 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3912 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4091 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4075 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3985 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3935 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.487 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.7108 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6348 -DE/DX = 0.0002 ! ! A5 A(1,2,29) 119.2994 -DE/DX = 0.0007 ! ! A6 A(3,2,29) 116.1966 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.6331 -DE/DX = 0.0002 ! ! A8 A(2,3,30) 116.1972 -DE/DX = -0.0002 ! ! A9 A(4,3,30) 119.3004 -DE/DX = 0.0007 ! ! A10 A(3,4,5) 127.4864 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.7103 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.795 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4326 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7722 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3257 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9845 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6894 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0921 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7371 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1707 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.396 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3515 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2521 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4813 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9636 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5546 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9312 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8597 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2064 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.435 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7928 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7721 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9303 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8612 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2057 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4822 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5543 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9631 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3959 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2513 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3524 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0912 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1725 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7363 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.327 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9841 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6886 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -173.8232 -DE/DX = -0.0022 ! ! D2 D(17,1,2,29) -4.9148 -DE/DX = 0.0022 ! ! D3 D(28,1,2,3) 6.445 -DE/DX = -0.0022 ! ! D4 D(28,1,2,29) 175.3535 -DE/DX = 0.0022 ! ! D5 D(2,1,17,18) -5.9612 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 173.9062 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 173.7772 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -6.3554 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 132.0001 -DE/DX = 0.0088 ! ! D10 D(1,2,3,30) -37.2241 -DE/DX = 0.0044 ! ! D11 D(29,2,3,4) -37.2238 -DE/DX = 0.0044 ! ! D12 D(29,2,3,30) 153.552 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -173.819 -DE/DX = -0.0022 ! ! D14 D(2,3,4,16) 6.4469 -DE/DX = -0.0022 ! ! D15 D(30,3,4,5) -4.9103 -DE/DX = 0.0022 ! ! D16 D(30,3,4,16) 175.3556 -DE/DX = 0.0022 ! ! D17 D(3,4,5,6) 173.9079 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -5.9551 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -6.3514 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 173.7857 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.4534 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.3228 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.4173 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.8064 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.4996 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.1089 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.3646 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 179.0269 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1887 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8947 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9634 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.12 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.1034 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.8771 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.8128 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0392 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1546 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.6138 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.9284 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.16 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0852 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.3103 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.8545 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.459 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.509 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.1059 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.3597 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 179.0254 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.458 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.3176 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.417 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.8074 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0814 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.8508 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.3076 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.4617 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1525 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.9286 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.616 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.1602 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.0968 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.8137 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8727 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0378 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1942 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9682 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8949 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05899270 RMS(Int)= 0.01232431 Iteration 2 RMS(Cart)= 0.00322530 RMS(Int)= 0.01229460 Iteration 3 RMS(Cart)= 0.00003197 RMS(Int)= 0.01229460 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.01229460 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01229460 Iteration 1 RMS(Cart)= 0.03110429 RMS(Int)= 0.00624290 Iteration 2 RMS(Cart)= 0.01575118 RMS(Int)= 0.00698037 Iteration 3 RMS(Cart)= 0.00799463 RMS(Int)= 0.00781924 Iteration 4 RMS(Cart)= 0.00406271 RMS(Int)= 0.00832956 Iteration 5 RMS(Cart)= 0.00206591 RMS(Int)= 0.00860653 Iteration 6 RMS(Cart)= 0.00105087 RMS(Int)= 0.00875145 Iteration 7 RMS(Cart)= 0.00053464 RMS(Int)= 0.00882616 Iteration 8 RMS(Cart)= 0.00027202 RMS(Int)= 0.00886443 Iteration 9 RMS(Cart)= 0.00013841 RMS(Int)= 0.00888396 Iteration 10 RMS(Cart)= 0.00007043 RMS(Int)= 0.00889391 Iteration 11 RMS(Cart)= 0.00003584 RMS(Int)= 0.00889898 Iteration 12 RMS(Cart)= 0.00001824 RMS(Int)= 0.00890156 Iteration 13 RMS(Cart)= 0.00000928 RMS(Int)= 0.00890288 Iteration 14 RMS(Cart)= 0.00000472 RMS(Int)= 0.00890355 Iteration 15 RMS(Cart)= 0.00000240 RMS(Int)= 0.00890389 Iteration 16 RMS(Cart)= 0.00000122 RMS(Int)= 0.00890406 Iteration 17 RMS(Cart)= 0.00000062 RMS(Int)= 0.00890415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374156 -0.664561 0.095948 2 6 0 0.312963 0.181743 0.893036 3 6 0 1.537336 -0.181325 1.600032 4 6 0 2.571204 0.664911 1.796797 5 6 0 3.856999 0.369180 2.435091 6 6 0 4.860085 1.357144 2.429792 7 6 0 6.105751 1.128313 3.011222 8 6 0 6.379389 -0.097849 3.618627 9 6 0 5.392897 -1.089543 3.638969 10 6 0 4.149889 -0.860805 3.057337 11 1 0 3.395071 -1.641350 3.095023 12 1 0 5.593990 -2.045870 4.115142 13 1 0 7.348544 -0.280090 4.075089 14 1 0 6.862159 1.909008 2.990828 15 1 0 4.653993 2.315216 1.957606 16 1 0 2.457397 1.693829 1.452609 17 6 0 -1.569812 -0.369014 -0.698525 18 6 0 -2.255438 0.860801 -0.641014 19 6 0 -3.380703 1.089273 -1.426688 20 6 0 -3.856076 0.097483 -2.291216 21 6 0 -3.192917 -1.128504 -2.357988 22 6 0 -2.066493 -1.357065 -1.569932 23 1 0 -1.554286 -2.315008 -1.627554 24 1 0 -3.553246 -1.909271 -3.023285 25 1 0 -4.736015 0.279521 -2.902282 26 1 0 -3.893876 2.045465 -1.362727 27 1 0 -1.910894 1.641408 0.031579 28 1 0 -0.018983 -1.693413 0.022416 29 1 0 0.005959 1.224891 0.972874 30 1 0 1.621607 -1.224519 1.905696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350449 0.000000 3 C 2.479836 1.459709 0.000000 4 C 3.651784 2.479896 1.350450 0.000000 5 C 4.943974 3.869529 2.526107 1.465655 0.000000 6 C 6.077120 4.941609 3.754470 2.473630 1.407936 7 C 7.328193 6.240120 4.957522 3.765979 2.442355 8 C 7.638115 6.656466 5.246634 4.289888 2.825124 9 C 6.781777 5.912871 4.455050 3.799165 2.436427 10 C 5.410667 4.526931 3.067713 2.531604 1.409198 11 H 4.914839 4.203785 2.796042 2.771820 2.165899 12 H 7.326712 6.575217 5.124329 4.675500 3.416457 13 H 8.696061 7.735512 6.317104 5.376488 3.911782 14 H 8.207791 7.090567 5.887066 4.624476 3.422119 15 H 6.134095 4.952732 4.009255 2.662213 2.156444 16 H 3.926859 2.682932 2.093907 1.090912 2.163065 17 C 1.465650 2.526112 3.869491 4.944051 6.309893 18 C 2.531613 3.067754 4.526969 5.410893 6.860466 19 C 3.799168 4.455098 5.912914 6.782044 8.235059 20 C 4.289875 5.246660 6.656458 7.638307 9.050045 21 C 3.765961 4.957530 6.240062 7.328279 8.655518 22 C 2.473605 3.754457 4.941519 6.077127 7.355806 23 H 2.662168 4.009209 4.952578 6.133984 7.279556 24 H 4.624449 5.887061 7.090478 8.207831 9.481399 25 H 5.376475 6.317133 7.735511 8.696281 10.116099 26 H 4.675511 5.124395 6.575302 7.327058 8.792577 27 H 2.771859 2.796118 4.203891 4.915155 6.376835 28 H 1.090913 2.093891 2.682799 3.926728 5.009843 29 H 2.117431 1.090314 2.171610 2.751892 4.207236 30 H 2.751692 2.171544 1.090314 2.117436 2.795909 6 7 8 9 10 6 C 0.000000 7 C 1.393596 0.000000 8 C 2.416323 1.395453 0.000000 9 C 2.780697 2.412697 1.398941 0.000000 10 C 2.411947 2.790002 2.422358 1.391289 0.000000 11 H 3.402905 3.876318 3.400398 2.142820 1.086471 12 H 3.867755 3.399408 2.158278 1.087080 2.146802 13 H 3.402936 2.158691 1.086661 2.161011 3.406530 14 H 2.151190 1.087223 2.157469 3.401488 3.877202 15 H 1.087812 2.150918 3.399833 3.868507 3.398624 16 H 2.615559 4.007439 4.825325 4.598313 3.459167 17 C 7.355920 8.655546 9.049924 8.234824 6.860272 18 C 7.765749 9.127972 9.675938 8.978815 7.594073 19 C 9.102459 10.473269 11.050966 10.362633 8.978813 20 C 9.992302 11.332098 11.820708 11.050774 9.675784 21 C 9.692890 10.972096 11.331868 10.472880 9.127662 22 C 8.446431 9.692762 9.991981 9.102017 7.765391 23 H 8.431542 9.594314 9.766340 8.803486 7.523331 24 H 10.544650 11.787214 12.085259 11.184411 9.869728 25 H 11.030748 12.378767 12.892512 12.134956 10.759957 26 H 9.564978 10.952860 11.616697 11.004062 9.627332 27 H 7.188768 8.567856 9.198953 8.591666 7.221453 28 H 6.237520 7.376142 7.511173 6.537015 5.223359 29 H 5.069777 6.432081 7.026398 6.440790 5.085988 30 H 4.174613 5.183199 5.180734 4.152720 2.801923 11 12 13 14 15 11 H 0.000000 12 H 2.457545 0.000000 13 H 4.294590 2.489586 0.000000 14 H 4.963526 4.302719 2.490852 0.000000 15 H 4.304999 4.955566 4.298832 2.471548 0.000000 16 H 3.834080 5.559914 5.890423 4.670583 2.337986 17 C 6.376512 8.792230 10.115947 9.481500 7.279826 18 C 7.221287 9.627216 10.760099 9.870136 7.523854 19 C 8.591466 11.003914 12.135132 11.184928 8.804130 20 C 9.198600 11.616330 12.892475 12.085617 9.766887 21 C 8.567376 10.952293 12.378477 11.787318 9.594663 22 C 7.188275 9.564388 11.030370 10.544599 8.431732 23 H 6.874059 9.173268 10.766680 10.488484 8.534346 24 H 9.261997 11.603781 13.110689 12.618616 10.488772 25 H 10.284550 12.702783 13.965437 13.111125 10.767303 26 H 9.305530 11.694686 12.703152 11.604497 9.174063 27 H 6.950861 9.305633 10.284908 9.262571 6.874689 28 H 4.593408 6.955581 8.526553 8.314988 6.453741 29 H 4.919852 7.197071 8.111860 7.179668 4.874703 30 H 2.175643 4.619102 6.196452 6.201603 4.661307 16 17 18 19 20 16 H 0.000000 17 C 5.010101 0.000000 18 C 5.223792 1.409197 0.000000 19 C 6.537526 2.436421 1.391295 0.000000 20 C 7.511623 2.825117 2.422367 1.398941 0.000000 21 C 7.376467 2.442358 2.790019 2.412700 1.395451 22 C 6.237731 1.407937 2.411953 2.780690 2.416313 23 H 6.453818 2.156438 3.398623 3.868498 3.399823 24 H 8.315274 3.422121 3.877218 3.401494 2.157474 25 H 8.527046 3.911775 3.406535 2.161006 1.086661 26 H 6.956180 3.416453 2.146807 1.087079 2.158276 27 H 4.593914 2.165914 1.086480 2.142832 3.400412 28 H 4.432981 2.163067 3.459173 4.598304 4.825296 29 H 2.541574 2.795918 2.801983 4.152801 5.180795 30 H 3.069297 4.207019 5.085840 6.440614 7.026149 21 22 23 24 25 21 C 0.000000 22 C 1.393594 0.000000 23 H 2.150916 1.087810 0.000000 24 H 1.087223 2.151186 2.471544 0.000000 25 H 2.158689 3.402928 4.298827 2.490862 0.000000 26 H 3.399407 3.867748 4.955557 4.302722 2.489576 27 H 3.876342 3.402923 4.305010 4.963550 4.294599 28 H 4.007406 2.615530 2.337934 4.670536 5.890391 29 H 5.183234 4.174615 4.661273 6.201628 6.196520 30 H 6.431786 5.069481 4.874353 7.179334 8.111605 26 27 28 29 30 26 H 0.000000 27 H 2.457553 0.000000 28 H 5.559912 3.834116 0.000000 29 H 4.619208 2.175741 3.069282 0.000000 30 H 7.196939 4.919799 2.541287 3.078975 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4438591 0.1446270 0.1390725 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.3834339834 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005441 -0.002331 -0.009424 Rot= 1.000000 0.000219 -0.000000 -0.000374 Ang= 0.05 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) = -618.111858586 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003891388 -0.001899288 0.004656203 2 6 0.004958444 0.002962841 -0.000390927 3 6 -0.002138373 -0.002959839 -0.004492550 4 6 -0.002088104 0.001897664 0.005701439 5 6 -0.000160838 0.000234076 -0.000469812 6 6 0.000006026 -0.000104185 0.000087525 7 6 -0.000088736 0.000067257 0.000003777 8 6 -0.000163114 -0.000176488 0.000006187 9 6 0.000076867 0.000178894 -0.000003539 10 6 0.000056371 -0.000083275 0.000093105 11 1 0.000203225 0.000139232 -0.000081417 12 1 0.000023946 0.000067470 -0.000021230 13 1 -0.000075629 -0.000028143 -0.000030861 14 1 -0.000166369 -0.000172617 0.000000607 15 1 -0.000017522 -0.000073152 -0.000004186 16 1 0.000031687 -0.000277280 -0.000386794 17 6 0.000484421 -0.000234208 -0.000094248 18 6 -0.000108222 0.000084521 -0.000001784 19 6 -0.000031768 -0.000177468 -0.000063832 20 6 0.000076016 0.000177012 0.000143817 21 6 0.000042733 -0.000065029 0.000077720 22 6 -0.000082952 0.000102431 0.000037922 23 1 0.000012754 0.000073803 0.000011624 24 1 0.000081944 0.000173064 0.000144130 25 1 0.000064714 0.000028168 0.000049914 26 1 0.000006638 -0.000067391 -0.000031447 27 1 -0.000032261 -0.000144093 -0.000221613 28 1 0.000316824 0.000276863 -0.000219639 29 1 0.001112414 0.000226332 -0.002357704 30 1 0.001490250 -0.000227172 -0.002142388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701439 RMS 0.001346908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005795364 RMS 0.000790399 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 13 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00123 0.00144 0.01163 0.01575 0.01631 Eigenvalues --- 0.01748 0.01753 0.01759 0.01764 0.01765 Eigenvalues --- 0.01767 0.01775 0.01804 0.01875 0.02022 Eigenvalues --- 0.02081 0.02229 0.02347 0.02395 0.02448 Eigenvalues --- 0.02475 0.02618 0.02702 0.02784 0.02799 Eigenvalues --- 0.03159 0.11019 0.12063 0.13379 0.14371 Eigenvalues --- 0.15268 0.15640 0.15953 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16028 0.16068 0.16176 Eigenvalues --- 0.16710 0.17375 0.20538 0.21736 0.22001 Eigenvalues --- 0.22045 0.22104 0.22324 0.22907 0.23697 Eigenvalues --- 0.25450 0.26652 0.30933 0.32641 0.33418 Eigenvalues --- 0.34506 0.34797 0.34801 0.34811 0.34812 Eigenvalues --- 0.34814 0.34814 0.34818 0.34824 0.34833 Eigenvalues --- 0.34863 0.35090 0.35259 0.35666 0.35861 Eigenvalues --- 0.38265 0.38366 0.39653 0.40587 0.41763 Eigenvalues --- 0.41811 0.42003 0.42253 0.43372 0.43897 Eigenvalues --- 0.49661 0.62991 0.646621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.94000658D-04 EMin= 1.23486218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08223184 RMS(Int)= 0.00160873 Iteration 2 RMS(Cart)= 0.00303455 RMS(Int)= 0.00023016 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00023016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023016 Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000688 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000733 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000757 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55198 -0.00004 0.00000 0.00349 0.00349 2.55547 R2 2.76968 -0.00046 0.00000 -0.00381 -0.00381 2.76587 R3 2.06153 -0.00014 0.00000 -0.00038 -0.00038 2.06115 R4 2.75845 -0.00299 0.00000 -0.01701 -0.01701 2.74145 R5 2.06039 -0.00027 0.00000 -0.00061 -0.00061 2.05979 R6 2.55198 -0.00005 0.00000 0.00311 0.00311 2.55509 R7 2.06039 -0.00027 0.00000 -0.00040 -0.00040 2.05999 R8 2.76969 -0.00046 0.00000 -0.00320 -0.00320 2.76649 R9 2.06152 -0.00014 0.00000 -0.00030 -0.00030 2.06123 R10 2.66061 -0.00030 0.00000 0.00028 0.00028 2.66089 R11 2.66300 -0.00001 0.00000 0.00072 0.00072 2.66372 R12 2.63352 -0.00018 0.00000 -0.00034 -0.00034 2.63318 R13 2.05567 -0.00006 0.00000 -0.00014 -0.00014 2.05553 R14 2.63702 -0.00007 0.00000 -0.00013 -0.00013 2.63690 R15 2.05455 -0.00024 0.00000 -0.00066 -0.00066 2.05390 R16 2.64362 -0.00040 0.00000 -0.00056 -0.00056 2.64305 R17 2.05349 -0.00008 0.00000 -0.00022 -0.00022 2.05327 R18 2.62916 -0.00017 0.00000 -0.00046 -0.00046 2.62869 R19 2.05428 -0.00006 0.00000 -0.00018 -0.00018 2.05410 R20 2.05313 -0.00024 0.00000 -0.00062 -0.00062 2.05251 R21 2.66300 -0.00002 0.00000 0.00066 0.00066 2.66365 R22 2.66061 -0.00030 0.00000 -0.00003 -0.00003 2.66059 R23 2.62917 -0.00018 0.00000 -0.00060 -0.00060 2.62857 R24 2.05315 -0.00025 0.00000 -0.00072 -0.00072 2.05243 R25 2.64361 -0.00040 0.00000 -0.00078 -0.00078 2.64284 R26 2.05428 -0.00006 0.00000 -0.00019 -0.00019 2.05410 R27 2.63702 -0.00007 0.00000 -0.00017 -0.00017 2.63685 R28 2.05349 -0.00008 0.00000 -0.00023 -0.00023 2.05326 R29 2.63351 -0.00018 0.00000 -0.00066 -0.00066 2.63285 R30 2.05455 -0.00024 0.00000 -0.00069 -0.00069 2.05386 R31 2.05566 -0.00006 0.00000 -0.00019 -0.00019 2.05548 A1 2.22516 0.00014 0.00000 0.00099 0.00099 2.22615 A2 2.05461 -0.00023 0.00000 -0.00198 -0.00198 2.05264 A3 2.00340 0.00009 0.00000 0.00099 0.00099 2.00439 A4 2.16130 -0.00052 0.00000 -0.00263 -0.00374 2.15756 A5 2.09385 -0.00004 0.00000 -0.00601 -0.00711 2.08674 A6 2.02493 0.00068 0.00000 0.00218 0.00104 2.02597 A7 2.16139 -0.00054 0.00000 -0.00064 -0.00177 2.15962 A8 2.02482 0.00070 0.00000 0.00015 -0.00101 2.02382 A9 2.09386 -0.00003 0.00000 -0.00601 -0.00713 2.08673 A10 2.22514 0.00016 0.00000 0.00131 0.00131 2.22645 A11 2.05464 -0.00024 0.00000 -0.00172 -0.00172 2.05293 A12 2.00339 0.00008 0.00000 0.00040 0.00040 2.00380 A13 2.07350 0.00004 0.00000 0.00021 0.00021 2.07371 A14 2.15406 0.00002 0.00000 0.00092 0.00092 2.15498 A15 2.05563 -0.00006 0.00000 -0.00113 -0.00113 2.05449 A16 2.11768 -0.00004 0.00000 0.00049 0.00049 2.11817 A17 2.07679 -0.00002 0.00000 -0.00051 -0.00051 2.07628 A18 2.08870 0.00006 0.00000 0.00002 0.00002 2.08873 A19 2.09574 0.00008 0.00000 0.00026 0.00026 2.09600 A20 2.08994 -0.00004 0.00000 -0.00043 -0.00043 2.08951 A21 2.09750 -0.00004 0.00000 0.00016 0.00016 2.09766 A22 2.08396 -0.00001 0.00000 -0.00041 -0.00041 2.08356 A23 2.10028 0.00005 0.00000 0.00084 0.00084 2.10112 A24 2.09893 -0.00003 0.00000 -0.00042 -0.00042 2.09851 A25 2.10295 -0.00003 0.00000 0.00032 0.00032 2.10327 A26 2.09387 -0.00002 0.00000 -0.00054 -0.00054 2.09334 A27 2.08636 0.00006 0.00000 0.00022 0.00022 2.08658 A28 2.11039 0.00007 0.00000 0.00049 0.00049 2.11087 A29 2.09206 -0.00003 0.00000 0.00006 0.00006 2.09212 A30 2.08069 -0.00004 0.00000 -0.00055 -0.00055 2.08014 A31 2.15408 0.00001 0.00000 0.00029 0.00029 2.15437 A32 2.07347 0.00005 0.00000 0.00048 0.00048 2.07395 A33 2.05563 -0.00006 0.00000 -0.00077 -0.00077 2.05486 A34 2.11037 0.00008 0.00000 0.00041 0.00041 2.11078 A35 2.09208 -0.00003 0.00000 -0.00027 -0.00027 2.09180 A36 2.08069 -0.00005 0.00000 -0.00012 -0.00012 2.08057 A37 2.10295 -0.00003 0.00000 0.00006 0.00006 2.10301 A38 2.08635 0.00006 0.00000 0.00029 0.00029 2.08664 A39 2.09387 -0.00002 0.00000 -0.00036 -0.00036 2.09351 A40 2.08397 -0.00001 0.00000 -0.00021 -0.00022 2.08376 A41 2.09892 -0.00003 0.00000 -0.00027 -0.00027 2.09866 A42 2.10028 0.00005 0.00000 0.00049 0.00049 2.10077 A43 2.09573 0.00008 0.00000 0.00038 0.00038 2.09611 A44 2.09752 -0.00004 0.00000 -0.00015 -0.00015 2.09737 A45 2.08994 -0.00004 0.00000 -0.00023 -0.00023 2.08971 A46 2.11769 -0.00004 0.00000 0.00015 0.00015 2.11784 A47 2.07678 -0.00002 0.00000 -0.00044 -0.00044 2.07634 A48 2.08871 0.00006 0.00000 0.00030 0.00030 2.08900 D1 -3.08650 -0.00084 0.00000 0.04909 0.04893 -3.03756 D2 -0.03302 0.00096 0.00000 -0.04205 -0.04189 -0.07491 D3 0.05976 -0.00109 0.00000 0.04929 0.04913 0.10889 D4 3.11324 0.00071 0.00000 -0.04186 -0.04170 3.07154 D5 -0.10395 -0.00005 0.00000 0.02181 0.02181 -0.08214 D6 3.03534 -0.00002 0.00000 0.02195 0.02195 3.05729 D7 3.03309 0.00019 0.00000 0.02161 0.02161 3.05470 D8 -0.11081 0.00022 0.00000 0.02176 0.02176 -0.08905 D9 2.51327 0.00580 0.00000 0.00000 -0.00000 2.51327 D10 -0.54333 0.00409 0.00000 0.08892 0.08894 -0.45438 D11 -0.54338 0.00409 0.00000 0.08823 0.08830 -0.45508 D12 2.68320 0.00239 0.00000 0.17715 0.17724 2.86044 D13 -3.08636 -0.00084 0.00000 0.05021 0.05007 -3.03629 D14 0.05987 -0.00109 0.00000 0.05020 0.05006 0.10993 D15 -0.03295 0.00096 0.00000 -0.04175 -0.04161 -0.07456 D16 3.11328 0.00071 0.00000 -0.04176 -0.04162 3.07166 D17 3.03530 -0.00002 0.00000 0.02175 0.02175 3.05705 D18 -0.10389 -0.00005 0.00000 0.02137 0.02137 -0.08252 D19 -0.11081 0.00022 0.00000 0.02176 0.02176 -0.08906 D20 3.03318 0.00019 0.00000 0.02138 0.02138 3.05456 D21 -3.13204 -0.00005 0.00000 -0.00175 -0.00174 -3.13378 D22 0.00563 -0.00004 0.00000 -0.00109 -0.00109 0.00454 D23 0.00730 -0.00002 0.00000 -0.00139 -0.00139 0.00591 D24 -3.13822 -0.00001 0.00000 -0.00074 -0.00074 -3.13896 D25 3.13289 0.00005 0.00000 0.00348 0.00348 3.13636 D26 -0.01937 0.00007 0.00000 0.00329 0.00329 -0.01608 D27 -0.00633 0.00001 0.00000 0.00310 0.00310 -0.00323 D28 3.12460 0.00004 0.00000 0.00291 0.00291 3.12751 D29 -0.00339 0.00002 0.00000 -0.00270 -0.00270 -0.00609 D30 3.13976 0.00001 0.00000 0.00071 0.00071 3.14047 D31 -3.14103 0.00000 0.00000 -0.00335 -0.00335 3.13880 D32 0.00212 -0.00001 0.00000 0.00006 0.00006 0.00218 D33 -0.00167 -0.00000 0.00000 0.00506 0.00506 0.00340 D34 -3.13938 -0.00001 0.00000 0.00135 0.00134 -3.13804 D35 3.13836 0.00001 0.00000 0.00164 0.00164 3.14000 D36 0.00064 -0.00000 0.00000 -0.00208 -0.00208 -0.00144 D37 0.00260 -0.00000 0.00000 -0.00337 -0.00337 -0.00077 D38 -3.13489 -0.00001 0.00000 -0.00327 -0.00327 -3.13816 D39 3.14032 0.00001 0.00000 0.00034 0.00034 3.14066 D40 0.00282 -0.00000 0.00000 0.00045 0.00045 0.00327 D41 0.00149 -0.00000 0.00000 -0.00075 -0.00075 0.00074 D42 -3.12950 -0.00003 0.00000 -0.00057 -0.00057 -3.13007 D43 3.13901 0.00001 0.00000 -0.00086 -0.00086 3.13815 D44 0.00802 -0.00002 0.00000 -0.00068 -0.00068 0.00734 D45 3.13301 0.00005 0.00000 0.00065 0.00065 3.13366 D46 -0.01930 0.00007 0.00000 0.00338 0.00338 -0.01591 D47 -0.00630 0.00001 0.00000 0.00050 0.00050 -0.00580 D48 3.12458 0.00004 0.00000 0.00324 0.00324 3.12782 D49 -3.13216 -0.00005 0.00000 -0.00236 -0.00236 -3.13452 D50 0.00556 -0.00004 0.00000 -0.00113 -0.00113 0.00443 D51 0.00725 -0.00002 0.00000 -0.00222 -0.00222 0.00503 D52 -3.13821 -0.00001 0.00000 -0.00099 -0.00099 -3.13920 D53 0.00150 -0.00000 0.00000 0.00213 0.00213 0.00363 D54 3.13900 0.00001 0.00000 0.00012 0.00012 3.13912 D55 -3.12945 -0.00003 0.00000 -0.00059 -0.00059 -3.13004 D56 0.00805 -0.00002 0.00000 -0.00260 -0.00260 0.00545 D57 0.00258 -0.00000 0.00000 -0.00307 -0.00307 -0.00048 D58 3.14030 0.00001 0.00000 -0.00129 -0.00129 3.13901 D59 -3.13490 -0.00001 0.00000 -0.00105 -0.00105 -3.13595 D60 0.00281 -0.00000 0.00000 0.00073 0.00073 0.00354 D61 -0.00166 -0.00000 0.00000 0.00136 0.00136 -0.00030 D62 3.13837 0.00001 0.00000 0.00206 0.00206 3.14043 D63 -3.13937 -0.00001 0.00000 -0.00041 -0.00041 -3.13979 D64 0.00066 -0.00000 0.00000 0.00028 0.00028 0.00095 D65 -0.00336 0.00002 0.00000 0.00130 0.00130 -0.00206 D66 -3.14106 0.00000 0.00000 0.00006 0.00006 -3.14100 D67 3.13978 0.00000 0.00000 0.00060 0.00060 3.14038 D68 0.00208 -0.00001 0.00000 -0.00063 -0.00063 0.00145 Item Value Threshold Converged? Maximum Force 0.002991 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.304750 0.001800 NO RMS Displacement 0.082782 0.001200 NO Predicted change in Energy=-4.799310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411676 -0.671160 0.174874 2 6 0 0.271636 0.181661 0.971422 3 6 0 1.489127 -0.176614 1.674212 4 6 0 2.521651 0.674253 1.869348 5 6 0 3.829236 0.371737 2.454066 6 6 0 4.812157 1.379733 2.476680 7 6 0 6.077461 1.146941 3.011869 8 6 0 6.391603 -0.102835 3.547102 9 6 0 5.427316 -1.115869 3.536456 10 6 0 4.165330 -0.883951 2.999230 11 1 0 3.429391 -1.682661 3.011890 12 1 0 5.661198 -2.091877 3.953876 13 1 0 7.375673 -0.288576 3.968636 14 1 0 6.816325 1.944043 3.014666 15 1 0 4.573697 2.357312 2.063579 16 1 0 2.384941 1.713227 1.566710 17 6 0 -1.572547 -0.371357 -0.664607 18 6 0 -2.214860 0.883206 -0.682479 19 6 0 -3.309913 1.114272 -1.508489 20 6 0 -3.799717 0.100317 -2.337868 21 6 0 -3.179187 -1.149453 -2.331137 22 6 0 -2.081800 -1.380208 -1.504322 23 1 0 -1.602792 -2.356768 -1.504764 24 1 0 -3.549998 -1.946862 -2.969803 25 1 0 -4.656847 0.284524 -2.979711 26 1 0 -3.789612 2.089661 -1.502600 27 1 0 -1.858535 1.682203 -0.038858 28 1 0 -0.078452 -1.709215 0.142312 29 1 0 0.007943 1.239253 0.978263 30 1 0 1.613589 -1.234937 1.903952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352298 0.000000 3 C 2.470960 1.450710 0.000000 4 C 3.644967 2.472142 1.352094 0.000000 5 C 4.926225 3.858871 2.526850 1.463964 0.000000 6 C 6.065716 4.931279 3.756155 2.472443 1.408084 7 C 7.311835 6.229189 4.959227 3.764648 2.442663 8 C 7.614429 6.645981 5.248564 4.288969 2.825893 9 C 6.752172 5.902882 4.456398 3.798247 2.436883 10 C 5.382495 4.517565 3.068886 2.531070 1.409580 11 H 4.881146 4.196501 2.796816 2.772082 2.166009 12 H 7.292400 6.565926 5.125551 4.674772 3.416857 13 H 8.670744 7.724749 6.318887 5.375461 3.912435 14 H 8.194370 7.079109 5.888381 4.622591 3.421858 15 H 6.131297 4.943076 4.010855 2.661073 2.156203 16 H 3.929831 2.676960 2.094167 1.090754 2.161709 17 C 1.463636 2.526545 3.857700 4.927137 6.281526 18 C 2.530333 3.067608 4.516275 5.384238 6.828662 19 C 3.797533 4.455022 5.901421 6.753557 8.198820 20 C 4.288108 5.247279 6.644197 7.615100 9.013170 21 C 3.764036 4.958522 6.227551 7.312286 8.621495 22 C 2.472199 3.755983 4.929832 6.065824 7.326562 23 H 2.661055 4.011060 4.941551 6.130477 7.254241 24 H 4.622280 5.888018 7.077672 8.194666 9.447082 25 H 5.374590 6.317593 7.722996 8.671569 10.077061 26 H 4.674024 5.123962 6.564543 7.294207 8.755188 27 H 2.770812 2.794623 4.194837 4.882954 6.346868 28 H 1.090714 2.094135 2.674489 3.927354 4.994457 29 H 2.114520 1.089991 2.164008 2.726167 4.187226 30 H 2.721995 2.162684 1.090100 2.114422 2.791616 6 7 8 9 10 6 C 0.000000 7 C 1.393418 0.000000 8 C 2.416291 1.395385 0.000000 9 C 2.780212 2.412093 1.398643 0.000000 10 C 2.411578 2.789431 2.422106 1.391045 0.000000 11 H 3.402462 3.875425 3.399559 2.141991 1.086141 12 H 3.867177 3.398617 2.157602 1.086983 2.146638 13 H 3.403057 2.159042 1.086546 2.160390 3.405953 14 H 2.150479 1.086876 2.157217 3.400687 3.876282 15 H 1.087739 2.150711 3.399698 3.867948 3.398234 16 H 2.613550 4.005480 4.824249 4.597796 3.459369 17 C 7.327922 8.622315 9.013228 8.197640 6.827128 18 C 7.720479 9.081870 9.640169 8.955366 7.575266 19 C 9.050971 10.419093 11.007260 10.332675 8.954981 20 C 9.948927 11.281567 11.770180 11.005677 9.638225 21 C 9.662995 10.931911 11.280475 10.416413 9.078834 22 C 8.425693 9.662092 9.947218 9.047991 7.717182 23 H 8.424067 9.574040 9.721724 8.739345 7.465011 24 H 10.519318 11.749042 12.029378 11.118189 9.812514 25 H 10.983339 12.323481 12.838131 12.087675 10.721189 26 H 9.504162 10.891662 11.574268 10.982680 9.611969 27 H 7.135654 8.519007 9.171164 8.584620 7.218177 28 H 6.237703 7.367988 7.485631 6.495056 5.181962 29 H 5.034428 6.401807 7.010795 6.438987 5.086863 30 H 4.170774 5.179476 5.177935 4.150151 2.798965 11 12 13 14 15 11 H 0.000000 12 H 2.456778 0.000000 13 H 4.293247 2.488279 0.000000 14 H 4.962288 4.301754 2.491489 0.000000 15 H 4.304661 4.954914 4.298957 2.470776 0.000000 16 H 3.835554 5.559788 5.889301 4.667657 2.335033 17 C 6.344724 8.753150 10.076925 9.448348 7.257062 18 C 7.217313 9.611411 10.723072 9.816138 7.469828 19 C 8.583407 10.981697 12.089194 11.121517 8.743920 20 C 9.168365 11.571546 12.837934 12.031180 9.725267 21 C 8.515019 10.887697 12.322065 11.749790 9.576959 22 C 7.131682 9.500128 10.981290 10.518961 8.425831 23 H 6.795399 9.090240 10.716732 10.478728 8.550125 24 H 9.195778 11.524083 13.048453 12.586249 10.481187 25 H 10.254577 12.656381 13.906456 13.050680 10.720736 26 H 9.312628 11.686582 12.659147 11.528781 9.095835 27 H 6.970763 9.313001 10.257415 9.200313 6.800708 28 H 4.532124 6.900582 8.498408 8.314725 6.470734 29 H 4.937563 7.204859 8.096915 7.141269 4.824322 30 H 2.173734 4.617323 6.193555 6.197423 4.657464 16 17 18 19 20 16 H 0.000000 17 C 4.998596 0.000000 18 C 5.187095 1.409545 0.000000 19 C 6.499766 2.436735 1.390980 0.000000 20 C 7.489806 2.825344 2.421776 1.398529 0.000000 21 C 7.372086 2.442140 2.789212 2.412114 1.395360 22 C 6.241182 1.407921 2.411675 2.780416 2.416193 23 H 6.473084 2.156069 3.398266 3.868126 3.399677 24 H 8.318635 3.421470 3.876045 3.400532 2.156998 25 H 8.502818 3.911880 3.405730 2.160373 1.086540 26 H 6.905611 3.416756 2.146619 1.086981 2.157606 27 H 4.537168 2.165747 1.086099 2.142162 3.399411 28 H 4.450879 2.161782 3.459071 4.597779 4.824263 29 H 2.494201 2.791242 2.797443 4.148220 5.176116 30 H 3.066004 4.182670 5.082636 6.434626 7.005699 21 22 23 24 25 21 C 0.000000 22 C 1.393243 0.000000 23 H 2.150702 1.087712 0.000000 24 H 1.086856 2.150427 2.471027 0.000000 25 H 2.158801 3.402789 4.298738 2.490842 0.000000 26 H 3.398669 3.867378 4.955090 4.301582 2.488468 27 H 3.875169 3.402322 4.304366 4.962015 4.293329 28 H 4.005726 2.614011 2.335765 4.668337 5.889290 29 H 5.178402 4.170352 4.657388 6.196572 6.191716 30 H 6.396404 5.029249 4.819021 7.136033 8.091805 26 27 28 29 30 26 H 0.000000 27 H 2.457157 0.000000 28 H 5.559668 3.834480 0.000000 29 H 4.615117 2.171285 3.065900 0.000000 30 H 7.200843 4.933545 2.488236 3.091378 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841197 0.1459556 0.1399779 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.3565981180 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.004763 -0.000109 0.008190 Rot= 1.000000 0.000074 -0.000009 0.000020 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.112256944 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003901747 -0.001944999 0.005959637 2 6 0.004389135 0.004630776 -0.005933437 3 6 0.002843901 -0.004886830 -0.006752116 4 6 -0.002956845 0.002118411 0.006390650 5 6 0.000116776 0.000046132 0.000080550 6 6 0.000027987 -0.000051078 -0.000094066 7 6 -0.000252309 0.000144201 0.000275651 8 6 0.000029622 -0.000190359 -0.000329581 9 6 -0.000020836 0.000056583 0.000113617 10 6 -0.000051165 0.000025067 0.000088760 11 1 0.000027893 -0.000005227 -0.000061826 12 1 -0.000023111 -0.000012477 0.000004181 13 1 0.000003712 0.000044983 -0.000003063 14 1 0.000022714 -0.000018287 -0.000014466 15 1 0.000011925 -0.000015575 -0.000037190 16 1 -0.000019197 -0.000017993 -0.000074053 17 6 -0.000131903 0.000037347 -0.000039270 18 6 0.000085382 0.000017832 -0.000095741 19 6 -0.000177412 -0.000039569 0.000236013 20 6 0.000059581 0.000082592 -0.000113285 21 6 0.000017963 -0.000045068 -0.000025143 22 6 0.000008210 -0.000032815 0.000039828 23 1 0.000003166 -0.000012659 -0.000005561 24 1 -0.000023931 -0.000020831 0.000007679 25 1 0.000007591 -0.000014465 -0.000019148 26 1 0.000029363 0.000024142 -0.000018293 27 1 -0.000019161 0.000032572 -0.000032586 28 1 0.000048454 -0.000009499 -0.000033189 29 1 -0.000288677 -0.000010605 0.000127911 30 1 0.000132922 0.000067702 0.000357538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006752116 RMS 0.001709023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007720300 RMS 0.000910871 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 13 out of 31 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-04 DEPred=-4.80D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.9424D+00 7.8421D-01 Trust test= 8.30D-01 RLast= 2.61D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00144 0.01419 0.01580 0.01631 Eigenvalues --- 0.01749 0.01753 0.01760 0.01764 0.01765 Eigenvalues --- 0.01767 0.01775 0.01823 0.01875 0.02022 Eigenvalues --- 0.02081 0.02230 0.02348 0.02400 0.02449 Eigenvalues --- 0.02473 0.02621 0.02706 0.02778 0.02791 Eigenvalues --- 0.03159 0.10912 0.12065 0.13380 0.14319 Eigenvalues --- 0.15261 0.15628 0.15935 0.15960 0.15992 Eigenvalues --- 0.16000 0.16001 0.16026 0.16069 0.16159 Eigenvalues --- 0.16670 0.17382 0.20534 0.21743 0.22001 Eigenvalues --- 0.22047 0.22107 0.22324 0.22907 0.23697 Eigenvalues --- 0.25446 0.26654 0.30946 0.32650 0.33513 Eigenvalues --- 0.34503 0.34797 0.34801 0.34811 0.34812 Eigenvalues --- 0.34814 0.34814 0.34818 0.34824 0.34833 Eigenvalues --- 0.34863 0.35091 0.35274 0.35683 0.35863 Eigenvalues --- 0.38263 0.38364 0.39651 0.40594 0.41763 Eigenvalues --- 0.41811 0.42006 0.42254 0.43372 0.43898 Eigenvalues --- 0.49639 0.62965 0.646621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.56720334D-06 EMin= 1.23595004D-03 Quartic linear search produced a step of -0.11298. Iteration 1 RMS(Cart)= 0.01013957 RMS(Int)= 0.00003212 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00002296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002296 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000140 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55547 -0.00022 -0.00039 -0.00040 -0.00079 2.55468 R2 2.76587 0.00016 0.00043 0.00032 0.00075 2.76663 R3 2.06115 0.00002 0.00004 -0.00005 -0.00001 2.06114 R4 2.74145 0.00055 0.00192 0.00025 0.00217 2.74361 R5 2.05979 0.00006 0.00007 0.00010 0.00017 2.05995 R6 2.55509 -0.00010 -0.00035 -0.00004 -0.00039 2.55470 R7 2.05999 0.00002 0.00005 -0.00007 -0.00002 2.05997 R8 2.76649 -0.00009 0.00036 -0.00023 0.00013 2.76662 R9 2.06123 0.00001 0.00003 -0.00009 -0.00006 2.06117 R10 2.66089 -0.00012 -0.00003 -0.00021 -0.00024 2.66065 R11 2.66372 -0.00004 -0.00008 -0.00004 -0.00012 2.66360 R12 2.63318 -0.00013 0.00004 -0.00030 -0.00027 2.63291 R13 2.05553 -0.00000 0.00002 -0.00004 -0.00002 2.05551 R14 2.63690 0.00003 0.00001 0.00007 0.00009 2.63698 R15 2.05390 0.00000 0.00007 -0.00009 -0.00001 2.05389 R16 2.64305 -0.00005 0.00006 -0.00029 -0.00023 2.64282 R17 2.05327 -0.00001 0.00002 -0.00003 -0.00001 2.05326 R18 2.62869 -0.00007 0.00005 -0.00014 -0.00009 2.62860 R19 2.05410 0.00001 0.00002 -0.00001 0.00001 2.05411 R20 2.05251 -0.00002 0.00007 -0.00014 -0.00007 2.05244 R21 2.66365 0.00004 -0.00007 0.00002 -0.00006 2.66360 R22 2.66059 0.00003 0.00000 0.00000 0.00001 2.66059 R23 2.62857 0.00000 0.00007 -0.00003 0.00004 2.62861 R24 2.05243 -0.00000 0.00008 -0.00009 -0.00001 2.05242 R25 2.64284 0.00005 0.00009 -0.00001 0.00008 2.64291 R26 2.05410 0.00001 0.00002 -0.00001 0.00001 2.05411 R27 2.63685 0.00006 0.00002 0.00005 0.00007 2.63692 R28 2.05326 0.00000 0.00003 -0.00001 0.00002 2.05328 R29 2.63285 0.00002 0.00007 0.00005 0.00012 2.63297 R30 2.05386 0.00002 0.00008 -0.00004 0.00004 2.05390 R31 2.05548 0.00001 0.00002 -0.00001 0.00001 2.05549 A1 2.22615 0.00012 -0.00011 0.00081 0.00070 2.22685 A2 2.05264 -0.00007 0.00022 -0.00027 -0.00005 2.05259 A3 2.00439 -0.00005 -0.00011 -0.00055 -0.00066 2.00373 A4 2.15756 0.00027 0.00042 0.00042 0.00096 2.15852 A5 2.08674 0.00037 0.00080 -0.00175 -0.00084 2.08590 A6 2.02597 -0.00004 -0.00012 0.00135 0.00135 2.02731 A7 2.15962 0.00000 0.00020 -0.00146 -0.00115 2.15847 A8 2.02382 0.00021 0.00011 0.00310 0.00333 2.02715 A9 2.08673 0.00038 0.00081 -0.00143 -0.00052 2.08621 A10 2.22645 -0.00001 -0.00015 0.00071 0.00056 2.22701 A11 2.05293 -0.00004 0.00019 -0.00076 -0.00057 2.05236 A12 2.00380 0.00005 -0.00005 0.00005 0.00001 2.00381 A13 2.07371 -0.00003 -0.00002 -0.00035 -0.00037 2.07333 A14 2.15498 -0.00007 -0.00010 0.00023 0.00012 2.15510 A15 2.05449 0.00010 0.00013 0.00013 0.00025 2.05475 A16 2.11817 -0.00007 -0.00005 -0.00020 -0.00025 2.11792 A17 2.07628 0.00003 0.00006 0.00006 0.00012 2.07640 A18 2.08873 0.00004 -0.00000 0.00013 0.00013 2.08886 A19 2.09600 0.00001 -0.00003 0.00009 0.00006 2.09606 A20 2.08951 0.00001 0.00005 0.00013 0.00018 2.08969 A21 2.09766 -0.00003 -0.00002 -0.00021 -0.00023 2.09743 A22 2.08356 0.00004 0.00005 0.00013 0.00017 2.08373 A23 2.10112 -0.00006 -0.00009 -0.00038 -0.00048 2.10065 A24 2.09851 0.00003 0.00005 0.00025 0.00030 2.09881 A25 2.10327 -0.00006 -0.00004 -0.00022 -0.00026 2.10301 A26 2.09334 0.00006 0.00006 0.00031 0.00038 2.09371 A27 2.08658 0.00001 -0.00002 -0.00009 -0.00011 2.08646 A28 2.11087 -0.00002 -0.00005 0.00008 0.00003 2.11090 A29 2.09212 0.00000 -0.00001 0.00019 0.00018 2.09230 A30 2.08014 0.00002 0.00006 -0.00024 -0.00018 2.07996 A31 2.15437 0.00008 -0.00003 0.00078 0.00074 2.15511 A32 2.07395 -0.00009 -0.00005 -0.00061 -0.00066 2.07329 A33 2.05486 0.00000 0.00009 -0.00017 -0.00008 2.05478 A34 2.11078 0.00001 -0.00005 0.00014 0.00009 2.11087 A35 2.09180 0.00004 0.00003 0.00038 0.00042 2.09222 A36 2.08057 -0.00005 0.00001 -0.00052 -0.00051 2.08006 A37 2.10301 -0.00001 -0.00001 -0.00000 -0.00001 2.10300 A38 2.08664 -0.00001 -0.00003 -0.00010 -0.00013 2.08651 A39 2.09351 0.00002 0.00004 0.00012 0.00015 2.09367 A40 2.08376 0.00000 0.00002 -0.00005 -0.00003 2.08373 A41 2.09866 0.00002 0.00003 0.00017 0.00020 2.09885 A42 2.10077 -0.00002 -0.00005 -0.00012 -0.00017 2.10060 A43 2.09611 -0.00001 -0.00004 -0.00002 -0.00006 2.09605 A44 2.09737 0.00000 0.00002 -0.00002 -0.00000 2.09737 A45 2.08971 0.00001 0.00003 0.00003 0.00006 2.08977 A46 2.11784 0.00000 -0.00002 0.00010 0.00009 2.11793 A47 2.07634 0.00001 0.00005 0.00006 0.00011 2.07645 A48 2.08900 -0.00001 -0.00003 -0.00017 -0.00020 2.08880 D1 -3.03756 -0.00206 -0.00553 -0.00071 -0.00621 -3.04377 D2 -0.07491 0.00198 0.00473 -0.00043 0.00428 -0.07064 D3 0.10889 -0.00206 -0.00555 -0.00056 -0.00609 0.10280 D4 3.07154 0.00198 0.00471 -0.00029 0.00440 3.07594 D5 -0.08214 0.00000 -0.00246 0.01165 0.00919 -0.07296 D6 3.05729 0.00001 -0.00248 0.01198 0.00950 3.06679 D7 3.05470 0.00000 -0.00244 0.01151 0.00907 3.06377 D8 -0.08905 0.00001 -0.00246 0.01184 0.00939 -0.07967 D9 2.51327 0.00772 0.00000 0.00000 0.00000 2.51328 D10 -0.45438 0.00377 -0.01005 -0.00128 -0.01134 -0.46572 D11 -0.45508 0.00377 -0.00998 0.00003 -0.00996 -0.46504 D12 2.86044 -0.00017 -0.02002 -0.00126 -0.02130 2.83914 D13 -3.03629 -0.00209 -0.00566 -0.00241 -0.00805 -3.04434 D14 0.10993 -0.00208 -0.00566 -0.00242 -0.00805 0.10187 D15 -0.07456 0.00197 0.00470 -0.00066 0.00401 -0.07054 D16 3.07166 0.00198 0.00470 -0.00067 0.00401 3.07567 D17 3.05705 0.00001 -0.00246 0.01065 0.00819 3.06524 D18 -0.08252 0.00001 -0.00241 0.01039 0.00798 -0.07454 D19 -0.08906 0.00001 -0.00246 0.01065 0.00819 -0.08087 D20 3.05456 0.00000 -0.00242 0.01040 0.00798 3.06254 D21 -3.13378 -0.00001 0.00020 -0.00109 -0.00089 -3.13467 D22 0.00454 -0.00000 0.00012 -0.00076 -0.00064 0.00390 D23 0.00591 -0.00001 0.00016 -0.00085 -0.00069 0.00521 D24 -3.13896 -0.00000 0.00008 -0.00053 -0.00044 -3.13940 D25 3.13636 -0.00004 -0.00039 -0.00071 -0.00110 3.13526 D26 -0.01608 0.00002 -0.00037 0.00228 0.00190 -0.01418 D27 -0.00323 -0.00004 -0.00035 -0.00096 -0.00131 -0.00454 D28 3.12751 0.00002 -0.00033 0.00203 0.00170 3.12921 D29 -0.00609 0.00009 0.00030 0.00389 0.00420 -0.00189 D30 3.14047 -0.00001 -0.00008 -0.00043 -0.00051 3.13996 D31 3.13880 0.00009 0.00038 0.00357 0.00394 -3.14044 D32 0.00218 -0.00001 -0.00001 -0.00076 -0.00077 0.00141 D33 0.00340 -0.00013 -0.00057 -0.00506 -0.00564 -0.00224 D34 -3.13804 -0.00005 -0.00015 -0.00224 -0.00240 -3.14043 D35 3.14000 -0.00003 -0.00019 -0.00072 -0.00091 3.13909 D36 -0.00144 0.00005 0.00023 0.00210 0.00234 0.00090 D37 -0.00077 0.00008 0.00038 0.00329 0.00367 0.00290 D38 -3.13816 0.00005 0.00037 0.00155 0.00192 -3.13624 D39 3.14066 0.00001 -0.00004 0.00047 0.00043 3.14110 D40 0.00327 -0.00003 -0.00005 -0.00126 -0.00131 0.00196 D41 0.00074 0.00000 0.00008 -0.00027 -0.00018 0.00056 D42 -3.13007 -0.00006 0.00006 -0.00324 -0.00317 -3.13324 D43 3.13815 0.00003 0.00010 0.00146 0.00156 3.13971 D44 0.00734 -0.00002 0.00008 -0.00151 -0.00143 0.00591 D45 3.13366 0.00003 -0.00007 0.00247 0.00240 3.13605 D46 -0.01591 0.00001 -0.00038 0.00260 0.00222 -0.01370 D47 -0.00580 0.00003 -0.00006 0.00214 0.00208 -0.00372 D48 3.12782 0.00000 -0.00037 0.00227 0.00190 3.12972 D49 -3.13452 0.00002 0.00027 -0.00063 -0.00036 -3.13488 D50 0.00443 -0.00000 0.00013 -0.00079 -0.00066 0.00377 D51 0.00503 0.00002 0.00025 -0.00031 -0.00006 0.00497 D52 -3.13920 0.00000 0.00011 -0.00047 -0.00036 -3.13956 D53 0.00363 -0.00007 -0.00024 -0.00330 -0.00354 0.00009 D54 3.13912 0.00001 -0.00001 0.00037 0.00035 3.13948 D55 -3.13004 -0.00005 0.00007 -0.00343 -0.00337 -3.13341 D56 0.00545 0.00003 0.00029 0.00023 0.00053 0.00598 D57 -0.00048 0.00007 0.00035 0.00256 0.00290 0.00242 D58 3.13901 0.00005 0.00015 0.00227 0.00242 3.14143 D59 -3.13595 -0.00000 0.00012 -0.00113 -0.00101 -3.13696 D60 0.00354 -0.00003 -0.00008 -0.00141 -0.00149 0.00205 D61 -0.00030 -0.00003 -0.00015 -0.00073 -0.00089 -0.00119 D62 3.14043 -0.00004 -0.00023 -0.00096 -0.00120 3.13924 D63 -3.13979 -0.00000 0.00005 -0.00045 -0.00040 -3.14019 D64 0.00095 -0.00001 -0.00003 -0.00068 -0.00071 0.00024 D65 -0.00206 -0.00002 -0.00015 -0.00037 -0.00052 -0.00258 D66 -3.14100 -0.00000 -0.00001 -0.00021 -0.00022 -3.14122 D67 3.14038 -0.00001 -0.00007 -0.00014 -0.00021 3.14017 D68 0.00145 0.00001 0.00007 0.00002 0.00009 0.00154 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.036117 0.001800 NO RMS Displacement 0.010118 0.001200 NO Predicted change in Energy=-1.119811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406754 -0.670596 0.163576 2 6 0 0.277982 0.179540 0.961058 3 6 0 1.496116 -0.180889 1.664002 4 6 0 2.528470 0.669823 1.859290 5 6 0 3.833244 0.369920 2.451753 6 6 0 4.812821 1.380792 2.481899 7 6 0 6.074941 1.151085 3.025509 8 6 0 6.390690 -0.099832 3.557236 9 6 0 5.429053 -1.115139 3.540790 10 6 0 4.169400 -0.885531 2.997256 11 1 0 3.436338 -1.686913 3.002743 12 1 0 5.663380 -2.091564 3.956999 13 1 0 7.373264 -0.283332 3.983204 14 1 0 6.811798 1.949996 3.033778 15 1 0 4.574237 2.358099 2.068257 16 1 0 2.393745 1.707094 1.550106 17 6 0 -1.572090 -0.370044 -0.670126 18 6 0 -2.211788 0.885813 -0.688624 19 6 0 -3.312807 1.115701 -1.507033 20 6 0 -3.808798 0.100421 -2.331166 21 6 0 -3.190529 -1.150511 -2.324261 22 6 0 -2.088612 -1.380693 -1.503222 23 1 0 -1.611642 -2.358258 -1.503445 24 1 0 -3.566798 -1.949292 -2.958033 25 1 0 -4.669169 0.284180 -2.968806 26 1 0 -3.789969 2.092344 -1.501869 27 1 0 -1.849120 1.687124 -0.051464 28 1 0 -0.071629 -1.707821 0.124786 29 1 0 0.008896 1.235773 0.976447 30 1 0 1.617671 -1.237291 1.903864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351878 0.000000 3 C 2.472247 1.451857 0.000000 4 C 3.645232 2.472225 1.351889 0.000000 5 C 4.929099 3.859832 2.527075 1.464032 0.000000 6 C 6.068508 4.931605 3.756107 2.472120 1.407957 7 C 7.315843 6.229814 4.959183 3.764191 2.442257 8 C 7.618921 6.647059 5.248596 4.288605 2.825472 9 C 6.757206 5.904637 4.456809 3.798278 2.436802 10 C 5.386755 4.519249 3.069289 2.531155 1.409515 11 H 4.884989 4.198491 2.797284 2.772348 2.166030 12 H 7.297653 6.567806 5.125876 4.674751 3.416733 13 H 8.675725 7.725971 6.319023 5.375085 3.912009 14 H 8.198357 7.079649 5.888415 4.622246 3.421575 15 H 6.132787 4.942653 4.010575 2.660659 2.156153 16 H 3.926662 2.675229 2.093607 1.090723 2.161749 17 C 1.464035 2.526969 3.859770 4.928881 6.285803 18 C 2.531166 3.069076 4.518988 5.385960 6.831583 19 C 3.798281 4.456640 5.904435 6.756587 8.203306 20 C 4.288602 5.248502 6.647001 7.618734 9.019410 21 C 3.764180 4.959126 6.229852 7.315919 8.628755 22 C 2.472064 3.756031 4.931644 6.068653 7.333134 23 H 2.660623 4.010595 4.942856 6.133335 7.261772 24 H 4.622270 5.888424 7.079799 8.198699 9.455430 25 H 5.375090 6.318947 7.725926 8.675554 10.083692 26 H 4.674793 5.125725 6.567573 7.296823 8.758496 27 H 2.772274 2.796886 4.197963 4.883562 6.347470 28 H 1.090710 2.093730 2.675543 3.927112 4.997981 29 H 2.113709 1.090079 2.165984 2.729096 4.189495 30 H 2.729110 2.165885 1.090089 2.113913 2.791428 6 7 8 9 10 6 C 0.000000 7 C 1.393278 0.000000 8 C 2.416251 1.395430 0.000000 9 C 2.780407 2.412148 1.398523 0.000000 10 C 2.411598 2.789210 2.421783 1.390998 0.000000 11 H 3.402469 3.875175 3.399189 2.141806 1.086105 12 H 3.867380 3.398798 2.157728 1.086989 2.146531 13 H 3.402806 2.158790 1.086541 2.160460 3.405801 14 H 2.150458 1.086870 2.157113 3.400603 3.876057 15 H 1.087728 2.150657 3.399704 3.868132 3.398245 16 H 2.612784 4.004643 4.823808 4.597925 3.459610 17 C 7.332652 8.628362 9.019395 8.203840 6.832286 18 C 7.722846 9.084879 9.643726 8.959587 7.579111 19 C 9.055810 10.424731 11.012820 10.338147 8.959742 20 C 9.956770 11.290977 11.778920 11.013417 9.644471 21 C 9.672657 10.943780 11.291399 10.425798 9.086105 22 C 8.434262 9.672792 9.957279 9.056924 7.724131 23 H 8.434287 9.586995 9.733874 8.749917 7.472997 24 H 10.530923 11.763428 12.042459 11.129054 9.820683 25 H 10.991855 12.333663 12.847458 12.095744 10.727648 26 H 9.507088 10.894933 11.577824 10.986661 9.615686 27 H 7.133949 8.517384 9.171172 8.586545 7.220514 28 H 6.241263 7.373456 7.491923 6.502142 5.187829 29 H 5.036379 6.403337 7.012247 6.440554 5.088555 30 H 4.171027 5.179738 5.177757 4.149829 2.798314 11 12 13 14 15 11 H 0.000000 12 H 2.456433 0.000000 13 H 4.293102 2.488793 0.000000 14 H 4.962036 4.301792 2.490865 0.000000 15 H 4.304672 4.955107 4.298689 2.470922 0.000000 16 H 3.836201 5.559986 5.888749 4.666848 2.333845 17 C 6.348894 8.759335 10.083667 9.454685 7.260774 18 C 7.221248 9.615865 10.726886 9.819056 7.471155 19 C 8.587414 10.986998 12.095127 11.127562 8.748241 20 C 9.172630 11.578772 12.847452 12.041620 9.732796 21 C 8.519393 10.896399 12.334092 11.763004 9.586248 22 C 7.136005 9.508561 10.992368 10.530677 8.433717 23 H 6.799892 9.100194 10.730199 10.492940 8.559567 24 H 9.200196 11.534040 13.062968 12.602440 10.492553 25 H 10.258842 12.663826 13.916634 13.062104 10.729105 26 H 9.316320 11.690600 12.662844 11.532121 9.098152 27 H 6.974838 9.315788 10.257368 9.197788 6.797274 28 H 4.537499 6.908215 8.505467 8.320061 6.472469 29 H 4.939162 7.206112 8.098282 7.142982 4.826386 30 H 2.171922 4.616590 6.193589 6.197940 4.657804 16 17 18 19 20 16 H 0.000000 17 C 4.997178 0.000000 18 C 5.186265 1.409515 0.000000 19 C 6.500814 2.436791 1.391002 0.000000 20 C 7.491142 2.825465 2.421823 1.398569 0.000000 21 C 7.372974 2.442260 2.789240 2.412163 1.395398 22 C 6.240894 1.407925 2.411595 2.780404 2.416243 23 H 6.472587 2.156149 3.398250 3.868122 3.399664 24 H 8.319889 3.421608 3.876093 3.400602 2.157047 25 H 8.504705 3.912012 3.405865 2.160538 1.086550 26 H 6.906612 3.416744 2.146565 1.086988 2.157741 27 H 4.535121 2.165971 1.086094 2.141865 3.399266 28 H 4.446487 2.161693 3.459603 4.597863 4.823679 29 H 2.497746 2.790944 2.797565 4.149193 5.177269 30 H 3.065426 4.189525 5.088548 6.440528 7.012240 21 22 23 24 25 21 C 0.000000 22 C 1.393309 0.000000 23 H 2.150645 1.087720 0.000000 24 H 1.086875 2.150538 2.470974 0.000000 25 H 2.158739 3.402795 4.298631 2.490731 0.000000 26 H 3.398790 3.867377 4.955095 4.301749 2.488846 27 H 3.875198 3.402419 4.304621 4.962065 4.293229 28 H 4.004493 2.612594 2.333634 4.666722 5.888613 29 H 5.179319 4.170634 4.657581 6.197609 6.193128 30 H 6.403386 5.036401 4.826467 7.143088 8.098280 26 27 28 29 30 26 H 0.000000 27 H 2.456578 0.000000 28 H 5.559975 3.836168 0.000000 29 H 4.615966 2.170839 3.065379 0.000000 30 H 7.206112 4.939043 2.498049 3.092620 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3953408 0.1457834 0.1397638 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2171089961 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000518 0.000028 -0.000783 Rot= 1.000000 -0.000087 0.000014 -0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.112266967 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003943939 -0.002139567 0.005605191 2 6 0.004402969 0.004396569 -0.005370524 3 6 0.002413069 -0.004384900 -0.006435525 4 6 -0.002897504 0.002132124 0.006195788 5 6 0.000008269 0.000035150 0.000004073 6 6 -0.000003168 -0.000001498 0.000006897 7 6 0.000018245 -0.000032960 -0.000088481 8 6 -0.000010463 0.000047185 0.000080202 9 6 0.000003412 -0.000029964 -0.000039264 10 6 -0.000041523 -0.000010216 -0.000014126 11 1 -0.000023403 0.000006418 -0.000002532 12 1 0.000004864 0.000000140 -0.000000569 13 1 0.000003624 0.000005894 0.000001607 14 1 0.000007065 0.000003869 0.000014081 15 1 -0.000010994 0.000003294 0.000013366 16 1 0.000001135 0.000029454 0.000001939 17 6 0.000002856 -0.000043245 -0.000003900 18 6 -0.000002672 -0.000009526 0.000042871 19 6 0.000031179 0.000016560 -0.000043430 20 6 -0.000014522 0.000010659 0.000009529 21 6 0.000032599 -0.000003224 0.000011417 22 6 -0.000026405 -0.000006023 -0.000034484 23 1 0.000004905 -0.000003437 0.000013499 24 1 0.000000483 -0.000003653 -0.000002507 25 1 -0.000004895 -0.000002498 0.000011739 26 1 -0.000003387 -0.000000506 0.000004150 27 1 0.000000253 0.000006494 0.000014045 28 1 0.000018867 -0.000030940 0.000002407 29 1 0.000049964 -0.000006973 0.000030267 30 1 -0.000020883 0.000015320 -0.000027726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006435525 RMS 0.001622577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007538187 RMS 0.000885345 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 13 out of 31 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-05 DEPred=-1.12D-05 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 1.9424D+00 1.2647D-01 Trust test= 8.95D-01 RLast= 4.22D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00126 0.00145 0.01428 0.01576 0.01633 Eigenvalues --- 0.01749 0.01753 0.01760 0.01764 0.01765 Eigenvalues --- 0.01767 0.01775 0.01829 0.01895 0.02025 Eigenvalues --- 0.02082 0.02251 0.02389 0.02405 0.02447 Eigenvalues --- 0.02539 0.02622 0.02704 0.02777 0.02791 Eigenvalues --- 0.03160 0.11008 0.12069 0.13392 0.14273 Eigenvalues --- 0.15307 0.15632 0.15938 0.15962 0.15992 Eigenvalues --- 0.16000 0.16001 0.16027 0.16070 0.16158 Eigenvalues --- 0.16681 0.17388 0.20523 0.21689 0.22001 Eigenvalues --- 0.22035 0.22091 0.22323 0.22905 0.23693 Eigenvalues --- 0.25462 0.26648 0.30884 0.32614 0.33484 Eigenvalues --- 0.34514 0.34797 0.34801 0.34811 0.34812 Eigenvalues --- 0.34814 0.34814 0.34818 0.34824 0.34832 Eigenvalues --- 0.34864 0.35093 0.35295 0.35817 0.35933 Eigenvalues --- 0.38259 0.38367 0.39636 0.40691 0.41767 Eigenvalues --- 0.41826 0.42036 0.42225 0.43364 0.43954 Eigenvalues --- 0.49639 0.62981 0.646671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.11007576D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81727 0.18273 Iteration 1 RMS(Cart)= 0.00430520 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 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 2.55468 0.00005 0.00014 -0.00005 0.00009 2.55477 R2 2.76663 -0.00004 -0.00014 0.00003 -0.00011 2.76652 R3 2.06114 0.00004 0.00000 0.00010 0.00010 2.06125 R4 2.74361 -0.00006 -0.00040 0.00032 -0.00007 2.74354 R5 2.05995 -0.00002 -0.00003 -0.00003 -0.00006 2.05990 R6 2.55470 0.00002 0.00007 -0.00004 0.00003 2.55473 R7 2.05997 -0.00002 0.00000 -0.00007 -0.00007 2.05990 R8 2.76662 -0.00005 -0.00002 -0.00013 -0.00015 2.76647 R9 2.06117 0.00003 0.00001 0.00007 0.00008 2.06124 R10 2.66065 -0.00001 0.00004 -0.00010 -0.00006 2.66060 R11 2.66360 -0.00002 0.00002 -0.00004 -0.00002 2.66358 R12 2.63291 -0.00000 0.00005 -0.00005 -0.00001 2.63291 R13 2.05551 0.00000 0.00000 -0.00000 0.00000 2.05551 R14 2.63698 -0.00000 -0.00002 0.00001 -0.00001 2.63697 R15 2.05389 0.00001 0.00000 0.00002 0.00002 2.05391 R16 2.64282 0.00004 0.00004 0.00006 0.00010 2.64292 R17 2.05326 0.00000 0.00000 0.00001 0.00001 2.05327 R18 2.62860 0.00001 0.00002 0.00000 0.00002 2.62862 R19 2.05411 0.00000 -0.00000 0.00001 0.00000 2.05412 R20 2.05244 0.00001 0.00001 0.00000 0.00002 2.05246 R21 2.66360 -0.00001 0.00001 -0.00000 0.00001 2.66361 R22 2.66059 0.00000 -0.00000 0.00001 0.00001 2.66060 R23 2.62861 -0.00000 -0.00001 0.00001 0.00000 2.62862 R24 2.05242 0.00001 0.00000 0.00003 0.00004 2.05246 R25 2.64291 0.00000 -0.00001 0.00001 -0.00000 2.64291 R26 2.05411 0.00000 -0.00000 0.00001 0.00001 2.05412 R27 2.63692 0.00002 -0.00001 0.00008 0.00007 2.63699 R28 2.05328 -0.00000 -0.00000 -0.00001 -0.00001 2.05327 R29 2.63297 -0.00002 -0.00002 -0.00004 -0.00006 2.63291 R30 2.05390 0.00000 -0.00001 0.00002 0.00001 2.05391 R31 2.05549 0.00001 -0.00000 0.00002 0.00002 2.05551 A1 2.22685 -0.00001 -0.00013 0.00001 -0.00012 2.22673 A2 2.05259 -0.00001 0.00001 -0.00010 -0.00009 2.05250 A3 2.00373 0.00001 0.00012 0.00010 0.00022 2.00395 A4 2.15852 0.00014 -0.00017 0.00009 -0.00008 2.15844 A5 2.08590 0.00058 0.00015 0.00021 0.00036 2.08627 A6 2.02731 -0.00021 -0.00025 0.00000 -0.00024 2.02707 A7 2.15847 0.00016 0.00021 -0.00008 0.00013 2.15861 A8 2.02715 -0.00019 -0.00061 0.00031 -0.00030 2.02685 A9 2.08621 0.00054 0.00010 -0.00004 0.00006 2.08627 A10 2.22701 -0.00005 -0.00010 -0.00017 -0.00027 2.22674 A11 2.05236 0.00003 0.00010 0.00007 0.00017 2.05253 A12 2.00381 0.00002 -0.00000 0.00010 0.00010 2.00391 A13 2.07333 0.00004 0.00007 0.00011 0.00018 2.07352 A14 2.15510 -0.00008 -0.00002 -0.00030 -0.00032 2.15478 A15 2.05475 0.00003 -0.00005 0.00019 0.00014 2.05489 A16 2.11792 -0.00001 0.00005 -0.00011 -0.00006 2.11786 A17 2.07640 -0.00000 -0.00002 0.00001 -0.00001 2.07639 A18 2.08886 0.00001 -0.00002 0.00010 0.00007 2.08893 A19 2.09606 -0.00000 -0.00001 0.00001 -0.00000 2.09606 A20 2.08969 0.00001 -0.00003 0.00008 0.00005 2.08974 A21 2.09743 -0.00001 0.00004 -0.00009 -0.00005 2.09738 A22 2.08373 0.00000 -0.00003 0.00006 0.00003 2.08375 A23 2.10065 -0.00001 0.00009 -0.00012 -0.00004 2.10061 A24 2.09881 0.00001 -0.00005 0.00006 0.00001 2.09882 A25 2.10301 -0.00001 0.00005 -0.00007 -0.00002 2.10299 A26 2.09371 -0.00000 -0.00007 0.00003 -0.00004 2.09367 A27 2.08646 0.00001 0.00002 0.00004 0.00006 2.08652 A28 2.11090 -0.00002 -0.00000 -0.00008 -0.00008 2.11081 A29 2.09230 -0.00001 -0.00003 -0.00009 -0.00012 2.09218 A30 2.07996 0.00003 0.00003 0.00017 0.00020 2.08016 A31 2.15511 -0.00006 -0.00014 -0.00023 -0.00037 2.15474 A32 2.07329 0.00004 0.00012 0.00013 0.00025 2.07354 A33 2.05478 0.00002 0.00001 0.00010 0.00012 2.05490 A34 2.11087 -0.00001 -0.00002 -0.00003 -0.00005 2.11083 A35 2.09222 0.00000 -0.00008 0.00002 -0.00006 2.09216 A36 2.08006 0.00001 0.00009 0.00001 0.00010 2.08017 A37 2.10300 -0.00000 0.00000 -0.00004 -0.00004 2.10296 A38 2.08651 0.00000 0.00002 0.00001 0.00003 2.08654 A39 2.09367 0.00000 -0.00003 0.00003 0.00001 2.09367 A40 2.08373 0.00000 0.00000 0.00004 0.00004 2.08377 A41 2.09885 -0.00000 -0.00004 0.00000 -0.00004 2.09882 A42 2.10060 -0.00000 0.00003 -0.00004 -0.00001 2.10059 A43 2.09605 0.00000 0.00001 0.00001 0.00002 2.09607 A44 2.09737 0.00000 0.00000 -0.00001 -0.00000 2.09736 A45 2.08977 -0.00000 -0.00001 -0.00000 -0.00001 2.08976 A46 2.11793 -0.00001 -0.00002 -0.00008 -0.00009 2.11783 A47 2.07645 -0.00001 -0.00002 -0.00003 -0.00005 2.07640 A48 2.08880 0.00002 0.00004 0.00011 0.00015 2.08895 D1 -3.04377 -0.00189 0.00114 -0.00164 -0.00050 -3.04428 D2 -0.07064 0.00188 -0.00078 0.00054 -0.00024 -0.07088 D3 0.10280 -0.00189 0.00111 -0.00210 -0.00099 0.10182 D4 3.07594 0.00188 -0.00080 0.00008 -0.00073 3.07521 D5 -0.07296 -0.00000 -0.00168 -0.00353 -0.00521 -0.07817 D6 3.06679 -0.00001 -0.00174 -0.00355 -0.00529 3.06151 D7 3.06377 -0.00000 -0.00166 -0.00308 -0.00474 3.05903 D8 -0.07967 -0.00001 -0.00172 -0.00310 -0.00481 -0.08448 D9 2.51328 0.00754 -0.00000 0.00000 0.00000 2.51328 D10 -0.46572 0.00383 0.00207 -0.00133 0.00074 -0.46499 D11 -0.46504 0.00381 0.00182 -0.00212 -0.00030 -0.46535 D12 2.83914 0.00010 0.00389 -0.00346 0.00043 2.83958 D13 -3.04434 -0.00188 0.00147 -0.00107 0.00040 -3.04394 D14 0.10187 -0.00188 0.00147 -0.00115 0.00032 0.10219 D15 -0.07054 0.00188 -0.00073 0.00034 -0.00039 -0.07093 D16 3.07567 0.00188 -0.00073 0.00026 -0.00047 3.07520 D17 3.06524 -0.00000 -0.00150 -0.00077 -0.00226 3.06298 D18 -0.07454 0.00000 -0.00146 -0.00072 -0.00218 -0.07672 D19 -0.08087 -0.00000 -0.00150 -0.00069 -0.00218 -0.08305 D20 3.06254 -0.00000 -0.00146 -0.00064 -0.00209 3.06045 D21 -3.13467 0.00000 0.00016 -0.00006 0.00011 -3.13456 D22 0.00390 0.00001 0.00012 0.00023 0.00034 0.00424 D23 0.00521 -0.00000 0.00013 -0.00010 0.00002 0.00524 D24 -3.13940 0.00000 0.00008 0.00018 0.00026 -3.13914 D25 3.13526 0.00001 0.00020 -0.00007 0.00013 3.13539 D26 -0.01418 -0.00000 -0.00035 0.00006 -0.00029 -0.01447 D27 -0.00454 0.00001 0.00024 -0.00002 0.00022 -0.00432 D28 3.12921 0.00000 -0.00031 0.00011 -0.00020 3.12901 D29 -0.00189 -0.00002 -0.00077 -0.00004 -0.00080 -0.00269 D30 3.13996 0.00001 0.00009 0.00032 0.00042 3.14038 D31 -3.14044 -0.00002 -0.00072 -0.00032 -0.00104 -3.14148 D32 0.00141 0.00000 0.00014 0.00004 0.00018 0.00159 D33 -0.00224 0.00003 0.00103 0.00030 0.00133 -0.00091 D34 -3.14043 0.00001 0.00044 0.00021 0.00065 -3.13978 D35 3.13909 0.00001 0.00017 -0.00006 0.00010 3.13920 D36 0.00090 -0.00001 -0.00043 -0.00015 -0.00058 0.00032 D37 0.00290 -0.00003 -0.00067 -0.00042 -0.00109 0.00181 D38 -3.13624 -0.00001 -0.00035 -0.00011 -0.00046 -3.13671 D39 3.14110 -0.00001 -0.00008 -0.00034 -0.00041 3.14068 D40 0.00196 0.00000 0.00024 -0.00003 0.00021 0.00217 D41 0.00056 0.00001 0.00003 0.00028 0.00032 0.00088 D42 -3.13324 0.00001 0.00058 0.00016 0.00074 -3.13250 D43 3.13971 -0.00001 -0.00028 -0.00003 -0.00031 3.13940 D44 0.00591 0.00000 0.00026 -0.00015 0.00011 0.00602 D45 3.13605 -0.00001 -0.00044 -0.00041 -0.00085 3.13520 D46 -0.01370 -0.00001 -0.00041 -0.00060 -0.00100 -0.01470 D47 -0.00372 -0.00001 -0.00038 -0.00040 -0.00078 -0.00449 D48 3.12972 -0.00000 -0.00035 -0.00058 -0.00093 3.12879 D49 -3.13488 0.00000 0.00007 0.00049 0.00055 -3.13433 D50 0.00377 0.00001 0.00012 0.00039 0.00051 0.00428 D51 0.00497 0.00000 0.00001 0.00047 0.00048 0.00545 D52 -3.13956 0.00000 0.00007 0.00037 0.00044 -3.13912 D53 0.00009 0.00002 0.00065 0.00007 0.00072 0.00081 D54 3.13948 0.00000 -0.00006 0.00000 -0.00006 3.13941 D55 -3.13341 0.00001 0.00062 0.00026 0.00087 -3.13253 D56 0.00598 -0.00001 -0.00010 0.00019 0.00009 0.00607 D57 0.00242 -0.00001 -0.00053 0.00019 -0.00034 0.00208 D58 3.14143 -0.00001 -0.00044 -0.00028 -0.00072 3.14070 D59 -3.13696 0.00000 0.00018 0.00026 0.00045 -3.13651 D60 0.00205 0.00000 0.00027 -0.00021 0.00006 0.00211 D61 -0.00119 0.00000 0.00016 -0.00012 0.00004 -0.00115 D62 3.13924 0.00000 0.00022 -0.00038 -0.00016 3.13908 D63 -3.14019 0.00001 0.00007 0.00035 0.00043 -3.13976 D64 0.00024 0.00000 0.00013 0.00010 0.00023 0.00046 D65 -0.00258 0.00000 0.00009 -0.00022 -0.00012 -0.00270 D66 -3.14122 -0.00000 0.00004 -0.00012 -0.00008 -3.14129 D67 3.14017 0.00000 0.00004 0.00004 0.00008 3.14025 D68 0.00154 -0.00000 -0.00002 0.00014 0.00012 0.00166 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015223 0.001800 NO RMS Displacement 0.004306 0.001200 NO Predicted change in Energy=-3.000016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406890 -0.670339 0.164292 2 6 0 0.278138 0.180637 0.960713 3 6 0 1.496002 -0.179438 1.664227 4 6 0 2.528854 0.670910 1.858567 5 6 0 3.833355 0.370510 2.451179 6 6 0 4.814812 1.379610 2.478008 7 6 0 6.076774 1.148965 3.021579 8 6 0 6.390081 -0.100804 3.557422 9 6 0 5.426690 -1.114559 3.543689 10 6 0 4.167277 -0.884109 2.999930 11 1 0 3.432469 -1.683880 3.008068 12 1 0 5.659327 -2.090178 3.962734 13 1 0 7.372337 -0.284807 3.983914 14 1 0 6.815080 1.946573 3.027653 15 1 0 4.577736 2.356283 2.062006 16 1 0 2.394849 1.708014 1.548368 17 6 0 -1.572306 -0.370420 -0.669424 18 6 0 -2.215104 0.883909 -0.684216 19 6 0 -3.315476 1.114037 -1.503431 20 6 0 -3.808157 0.100258 -2.331388 21 6 0 -3.187007 -1.149301 -2.327825 22 6 0 -2.085547 -1.379646 -1.506270 23 1 0 -1.606281 -2.356094 -1.508964 24 1 0 -3.560818 -1.946935 -2.964503 25 1 0 -4.668440 0.283989 -2.969145 26 1 0 -3.795169 2.089423 -1.495369 27 1 0 -1.855415 1.683678 -0.043408 28 1 0 -0.071526 -1.707573 0.126304 29 1 0 0.009629 1.237001 0.975066 30 1 0 1.617064 -1.235715 1.904725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351928 0.000000 3 C 2.472202 1.451819 0.000000 4 C 3.645286 2.472293 1.351904 0.000000 5 C 4.928782 3.859678 2.526847 1.463951 0.000000 6 C 6.068092 4.931646 3.755978 2.472158 1.407927 7 C 7.315179 6.229688 4.958884 3.764156 2.442187 8 C 7.618170 6.646650 5.248084 4.288441 2.825378 9 C 6.756353 5.903972 4.456135 3.798025 2.436745 10 C 5.386051 4.518572 3.068611 2.530855 1.409504 11 H 4.884158 4.197367 2.796276 2.771807 2.165954 12 H 7.296786 6.567033 5.125167 4.674504 3.416717 13 H 8.674936 7.725545 6.318494 5.374926 3.911919 14 H 8.197800 7.079717 5.888247 4.622317 3.421547 15 H 6.132556 4.942957 4.010635 2.660786 2.156120 16 H 3.927082 2.675572 2.093759 1.090763 2.161778 17 C 1.463977 2.526886 3.859652 4.928957 6.285564 18 C 2.530868 3.068654 4.518650 5.386674 6.832140 19 C 3.798048 4.456153 5.904020 6.756891 8.203509 20 C 4.288456 5.248066 6.646598 7.618338 9.018796 21 C 3.764187 4.958875 6.229581 7.315060 8.627525 22 C 2.472202 3.755994 4.931535 6.067916 7.331975 23 H 2.660845 4.010653 4.942785 6.132076 7.259941 24 H 4.622372 5.888248 7.079591 8.197513 9.453780 25 H 5.374940 6.318473 7.725493 8.675111 10.083051 26 H 4.674527 5.125196 6.567136 7.297557 8.759240 27 H 2.771779 2.796326 4.197525 4.885184 6.348975 28 H 1.090765 2.093762 2.675359 3.926817 4.997156 29 H 2.113950 1.090049 2.165767 2.729016 4.189343 30 H 2.728580 2.165626 1.090054 2.113933 2.791150 6 7 8 9 10 6 C 0.000000 7 C 1.393275 0.000000 8 C 2.416243 1.395425 0.000000 9 C 2.780458 2.412208 1.398575 0.000000 10 C 2.411664 2.789271 2.421822 1.391007 0.000000 11 H 3.402470 3.875247 3.399322 2.141946 1.086114 12 H 3.867434 3.398835 2.157751 1.086991 2.146580 13 H 3.402789 2.158767 1.086545 2.160517 3.405848 14 H 2.150496 1.086882 2.157089 3.400655 3.876131 15 H 1.087729 2.150701 3.399727 3.868185 3.398282 16 H 2.613101 4.004929 4.823899 4.597856 3.459427 17 C 7.332408 8.627888 9.018788 8.203049 6.831607 18 C 7.724319 9.086166 9.644188 8.959133 7.578496 19 C 9.056708 10.425512 11.012988 10.337578 8.959042 20 C 9.956034 11.290079 11.778055 11.012479 9.643624 21 C 9.670601 10.941470 11.289645 10.424569 9.085196 22 C 8.432254 9.670510 9.955536 9.055719 7.723290 23 H 8.431006 9.583349 9.731208 8.748336 7.472003 24 H 10.527963 11.760142 12.040104 11.127655 9.819751 25 H 10.991084 12.332744 12.846597 12.094817 10.726799 26 H 9.509119 10.896905 11.578736 10.986369 9.615101 27 H 7.137361 8.520545 9.172707 8.586410 7.219990 28 H 6.239993 7.371839 7.490437 6.500812 5.186836 29 H 5.036760 6.403609 7.012022 6.439892 5.087752 30 H 4.170632 5.179100 5.176980 4.148991 2.797622 11 12 13 14 15 11 H 0.000000 12 H 2.456697 0.000000 13 H 4.293279 2.488819 0.000000 14 H 4.962120 4.301803 2.490789 0.000000 15 H 4.304601 4.955162 4.298708 2.471042 0.000000 16 H 3.835665 5.559877 5.888854 4.667294 2.334324 17 C 6.347984 8.758480 10.083032 9.454369 7.260760 18 C 7.219528 9.614884 10.727365 9.820970 7.473439 19 C 8.585844 10.986038 12.095333 11.128882 8.749760 20 C 9.171674 11.577877 12.846586 12.040821 9.732150 21 C 8.519095 10.895595 12.332281 11.760414 9.583890 22 C 7.135847 9.507783 10.990558 10.528122 8.431435 23 H 6.800327 9.099409 10.727419 10.488716 8.555722 24 H 9.200373 11.533352 13.060515 12.598595 10.489019 25 H 10.257891 12.662954 13.915778 13.061279 10.728404 26 H 9.314372 11.689630 12.663835 11.534970 9.101190 27 H 6.972350 9.314639 10.258931 9.202066 6.802249 28 H 4.536861 6.907044 8.503912 8.318411 6.471283 29 H 4.937659 7.205232 8.098058 7.143583 4.827197 30 H 2.171154 4.615777 6.192772 6.197362 4.657549 16 17 18 19 20 16 H 0.000000 17 C 4.997680 0.000000 18 C 5.187991 1.409521 0.000000 19 C 6.501854 2.436764 1.391003 0.000000 20 C 7.490973 2.825365 2.421797 1.398569 0.000000 21 C 7.371990 2.442173 2.789263 2.412225 1.395435 22 C 6.240065 1.407929 2.411688 2.780501 2.416262 23 H 6.470957 2.156127 3.398307 3.868228 3.399751 24 H 8.318331 3.421544 3.876123 3.400657 2.157084 25 H 8.504460 3.911907 3.405828 2.160511 1.086545 26 H 6.908411 3.416743 2.146588 1.086991 2.157747 27 H 4.538622 2.165955 1.086113 2.141947 3.399304 28 H 4.446516 2.161829 3.459429 4.597905 4.823994 29 H 2.497960 2.791177 2.797736 4.149023 5.176902 30 H 3.065531 4.188921 5.087331 6.439473 7.011598 21 22 23 24 25 21 C 0.000000 22 C 1.393278 0.000000 23 H 2.150715 1.087729 0.000000 24 H 1.086882 2.150508 2.471077 0.000000 25 H 2.158764 3.402796 4.298719 2.490757 0.000000 26 H 3.398850 3.867476 4.955203 4.301797 2.488817 27 H 3.875238 3.402481 4.304611 4.962110 4.293271 28 H 4.005076 2.613258 2.334556 4.667498 5.888951 29 H 5.178997 4.170567 4.657456 6.197237 6.192686 30 H 6.403206 5.036361 4.826849 7.143226 8.097634 26 27 28 29 30 26 H 0.000000 27 H 2.456719 0.000000 28 H 5.559903 3.835576 0.000000 29 H 4.615860 2.171451 3.065534 0.000000 30 H 7.204822 4.937225 2.497352 3.092319 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3946131 0.1457892 0.1397984 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2376971819 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000021 0.000019 -0.000029 Rot= 1.000000 0.000009 -0.000011 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) = -618.112267226 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003894120 -0.002145064 0.005648782 2 6 0.004384170 0.004361914 -0.005336682 3 6 0.002420649 -0.004393611 -0.006495662 4 6 -0.002943501 0.002170139 0.006185820 5 6 0.000013778 0.000005018 0.000004129 6 6 -0.000001050 0.000003763 0.000002167 7 6 -0.000006791 0.000006409 0.000017135 8 6 0.000001019 -0.000012227 -0.000015584 9 6 -0.000000686 0.000006079 0.000013702 10 6 0.000001364 -0.000005865 -0.000002380 11 1 0.000001991 0.000001343 -0.000001006 12 1 0.000001421 0.000000904 -0.000000773 13 1 0.000000690 0.000001188 -0.000002108 14 1 0.000003251 -0.000003789 -0.000001501 15 1 -0.000000115 -0.000002434 -0.000003844 16 1 -0.000002809 -0.000000780 -0.000001926 17 6 0.000001549 0.000001707 -0.000007204 18 6 0.000012547 -0.000003598 0.000001744 19 6 -0.000004390 -0.000004267 -0.000003502 20 6 -0.000000638 -0.000002299 0.000004911 21 6 -0.000005574 0.000003654 0.000007534 22 6 0.000001195 0.000003650 -0.000000535 23 1 0.000001015 0.000002067 0.000000236 24 1 0.000000461 0.000002290 -0.000002192 25 1 0.000002468 -0.000000305 -0.000003713 26 1 0.000000389 -0.000000732 -0.000000517 27 1 -0.000002575 -0.000001550 -0.000000080 28 1 0.000002073 0.000001990 -0.000002866 29 1 0.000011911 0.000003461 -0.000003570 30 1 0.000000313 0.000000948 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495662 RMS 0.001624119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007534818 RMS 0.000884811 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 13 out of 31 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-07 DEPred=-3.00D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.17D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00132 0.00147 0.01470 0.01584 0.01633 Eigenvalues --- 0.01748 0.01753 0.01760 0.01764 0.01765 Eigenvalues --- 0.01774 0.01776 0.01836 0.01943 0.02054 Eigenvalues --- 0.02084 0.02235 0.02372 0.02402 0.02447 Eigenvalues --- 0.02610 0.02679 0.02720 0.02792 0.02822 Eigenvalues --- 0.03166 0.10653 0.12051 0.13403 0.14188 Eigenvalues --- 0.15335 0.15661 0.15877 0.15962 0.15994 Eigenvalues --- 0.16000 0.16001 0.16030 0.16069 0.16136 Eigenvalues --- 0.16694 0.17424 0.20500 0.21611 0.21996 Eigenvalues --- 0.22014 0.22088 0.22313 0.22904 0.23683 Eigenvalues --- 0.25274 0.26630 0.31070 0.32635 0.33510 Eigenvalues --- 0.34439 0.34795 0.34802 0.34811 0.34812 Eigenvalues --- 0.34814 0.34814 0.34818 0.34825 0.34832 Eigenvalues --- 0.34864 0.35096 0.35203 0.35516 0.35856 Eigenvalues --- 0.38275 0.38337 0.39592 0.40484 0.41785 Eigenvalues --- 0.41864 0.42005 0.42253 0.43415 0.43891 Eigenvalues --- 0.49619 0.62942 0.647691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.44954244D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81914 0.16696 0.01390 Iteration 1 RMS(Cart)= 0.00070606 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 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 2.55477 -0.00001 -0.00001 0.00000 -0.00000 2.55477 R2 2.76652 -0.00000 0.00001 -0.00002 -0.00001 2.76651 R3 2.06125 -0.00000 -0.00002 0.00002 -0.00000 2.06124 R4 2.74354 -0.00002 -0.00002 -0.00005 -0.00006 2.74348 R5 2.05990 0.00000 0.00001 -0.00001 0.00000 2.05990 R6 2.55473 0.00002 0.00000 0.00003 0.00003 2.55476 R7 2.05990 -0.00000 0.00001 -0.00002 -0.00000 2.05990 R8 2.76647 0.00002 0.00003 0.00002 0.00005 2.76651 R9 2.06124 0.00000 -0.00001 0.00001 0.00000 2.06124 R10 2.66060 0.00000 0.00001 -0.00001 0.00000 2.66060 R11 2.66358 0.00001 0.00001 0.00001 0.00001 2.66359 R12 2.63291 0.00000 0.00000 0.00000 0.00001 2.63291 R13 2.05551 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 R14 2.63697 0.00000 0.00000 0.00000 0.00000 2.63697 R15 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64292 -0.00001 -0.00001 0.00000 -0.00001 2.64291 R17 2.05327 -0.00000 -0.00000 0.00000 -0.00000 2.05327 R18 2.62862 0.00000 -0.00000 0.00001 0.00000 2.62863 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R20 2.05246 -0.00000 -0.00000 -0.00000 -0.00001 2.05245 R21 2.66361 -0.00001 -0.00000 -0.00001 -0.00001 2.66359 R22 2.66060 -0.00001 -0.00000 -0.00001 -0.00001 2.66059 R23 2.62862 0.00000 -0.00000 0.00001 0.00001 2.62862 R24 2.05246 -0.00000 -0.00001 0.00000 -0.00001 2.05245 R25 2.64291 -0.00000 -0.00000 -0.00001 -0.00001 2.64290 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R27 2.63699 -0.00001 -0.00001 -0.00000 -0.00002 2.63697 R28 2.05327 0.00000 0.00000 -0.00000 0.00000 2.05327 R29 2.63291 -0.00000 0.00001 -0.00001 -0.00000 2.63291 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 2.22673 0.00000 0.00001 0.00003 0.00004 2.22677 A2 2.05250 -0.00000 0.00002 -0.00004 -0.00002 2.05248 A3 2.00395 -0.00000 -0.00003 0.00001 -0.00002 2.00393 A4 2.15844 0.00015 0.00000 -0.00001 -0.00001 2.15843 A5 2.08627 0.00053 -0.00005 0.00011 0.00005 2.08632 A6 2.02707 -0.00017 0.00003 -0.00011 -0.00009 2.02698 A7 2.15861 0.00014 -0.00001 -0.00007 -0.00008 2.15852 A8 2.02685 -0.00015 0.00001 0.00002 0.00003 2.02688 A9 2.08627 0.00053 -0.00000 0.00007 0.00006 2.08633 A10 2.22674 0.00001 0.00004 0.00001 0.00005 2.22679 A11 2.05253 -0.00001 -0.00002 -0.00003 -0.00005 2.05248 A12 2.00391 0.00000 -0.00002 0.00002 -0.00000 2.00391 A13 2.07352 0.00000 -0.00003 0.00004 0.00001 2.07353 A14 2.15478 -0.00000 0.00006 -0.00007 -0.00001 2.15477 A15 2.05489 -0.00000 -0.00003 0.00003 -0.00000 2.05489 A16 2.11786 -0.00000 0.00001 -0.00003 -0.00001 2.11785 A17 2.07639 -0.00000 0.00000 -0.00001 -0.00001 2.07638 A18 2.08893 0.00000 -0.00002 0.00003 0.00002 2.08895 A19 2.09606 0.00000 -0.00000 0.00001 0.00001 2.09606 A20 2.08974 0.00000 -0.00001 0.00004 0.00003 2.08977 A21 2.09738 -0.00000 0.00001 -0.00005 -0.00003 2.09735 A22 2.08375 0.00000 -0.00001 0.00001 0.00001 2.08376 A23 2.10061 -0.00000 0.00001 -0.00004 -0.00003 2.10058 A24 2.09882 0.00000 -0.00001 0.00002 0.00002 2.09884 A25 2.10299 -0.00000 0.00001 -0.00001 -0.00001 2.10298 A26 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A27 2.08652 0.00000 -0.00001 0.00002 0.00001 2.08653 A28 2.11081 0.00000 0.00001 -0.00001 0.00001 2.11082 A29 2.09218 -0.00000 0.00002 -0.00002 -0.00001 2.09218 A30 2.08016 -0.00000 -0.00003 0.00003 -0.00000 2.08016 A31 2.15474 -0.00000 0.00006 -0.00005 0.00001 2.15475 A32 2.07354 0.00000 -0.00004 0.00003 -0.00000 2.07354 A33 2.05490 -0.00000 -0.00002 0.00002 -0.00000 2.05489 A34 2.11083 -0.00000 0.00001 -0.00001 -0.00000 2.11082 A35 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 A36 2.08017 -0.00000 -0.00001 0.00000 -0.00001 2.08016 A37 2.10296 0.00000 0.00001 -0.00000 0.00000 2.10297 A38 2.08654 -0.00000 -0.00000 0.00000 -0.00000 2.08654 A39 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A40 2.08377 -0.00000 -0.00001 0.00000 -0.00001 2.08377 A41 2.09882 0.00000 0.00000 0.00002 0.00002 2.09884 A42 2.10059 -0.00000 0.00000 -0.00002 -0.00001 2.10058 A43 2.09607 0.00000 -0.00000 0.00001 0.00000 2.09607 A44 2.09736 -0.00000 0.00000 -0.00002 -0.00002 2.09734 A45 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A46 2.11783 0.00000 0.00002 -0.00001 0.00000 2.11783 A47 2.07640 -0.00000 0.00001 -0.00002 -0.00001 2.07639 A48 2.08895 0.00000 -0.00002 0.00003 0.00001 2.08896 D1 -3.04428 -0.00188 0.00018 0.00005 0.00022 -3.04405 D2 -0.07088 0.00188 -0.00002 -0.00010 -0.00011 -0.07099 D3 0.10182 -0.00188 0.00026 -0.00003 0.00023 0.10205 D4 3.07521 0.00188 0.00007 -0.00018 -0.00011 3.07510 D5 -0.07817 -0.00000 0.00081 -0.00010 0.00072 -0.07745 D6 3.06151 0.00000 0.00082 -0.00006 0.00077 3.06227 D7 3.05903 0.00000 0.00073 -0.00002 0.00071 3.05974 D8 -0.08448 0.00000 0.00074 0.00002 0.00076 -0.08372 D9 2.51328 0.00753 -0.00000 0.00000 -0.00000 2.51328 D10 -0.46499 0.00382 0.00002 -0.00010 -0.00007 -0.46506 D11 -0.46535 0.00383 0.00019 0.00013 0.00032 -0.46503 D12 2.83958 0.00011 0.00022 0.00002 0.00024 2.83982 D13 -3.04394 -0.00189 0.00004 -0.00014 -0.00010 -3.04403 D14 0.10219 -0.00189 0.00005 -0.00007 -0.00002 0.10218 D15 -0.07093 0.00189 0.00001 -0.00004 -0.00002 -0.07095 D16 3.07520 0.00189 0.00003 0.00003 0.00006 3.07526 D17 3.06298 0.00000 0.00030 0.00012 0.00042 3.06339 D18 -0.07672 0.00000 0.00028 0.00014 0.00042 -0.07630 D19 -0.08305 0.00000 0.00028 0.00006 0.00034 -0.08271 D20 3.06045 -0.00000 0.00027 0.00007 0.00034 3.06079 D21 -3.13456 0.00000 -0.00001 0.00005 0.00004 -3.13452 D22 0.00424 -0.00000 -0.00005 -0.00002 -0.00008 0.00417 D23 0.00524 0.00000 0.00001 0.00003 0.00004 0.00527 D24 -3.13914 -0.00000 -0.00004 -0.00004 -0.00008 -3.13922 D25 3.13539 -0.00000 -0.00001 0.00000 -0.00000 3.13539 D26 -0.01447 -0.00000 0.00003 -0.00001 0.00002 -0.01445 D27 -0.00432 -0.00000 -0.00002 0.00002 -0.00000 -0.00432 D28 3.12901 -0.00000 0.00001 0.00001 0.00002 3.12903 D29 -0.00269 0.00000 0.00009 -0.00002 0.00006 -0.00263 D30 3.14038 -0.00000 -0.00007 -0.00007 -0.00014 3.14024 D31 -3.14148 0.00001 0.00013 0.00005 0.00018 -3.14130 D32 0.00159 -0.00000 -0.00002 -0.00000 -0.00002 0.00157 D33 -0.00091 -0.00001 -0.00016 -0.00004 -0.00020 -0.00111 D34 -3.13978 -0.00000 -0.00008 -0.00003 -0.00012 -3.13990 D35 3.13920 -0.00000 -0.00001 0.00001 0.00000 3.13920 D36 0.00032 0.00000 0.00007 0.00002 0.00009 0.00041 D37 0.00181 0.00001 0.00015 0.00009 0.00024 0.00204 D38 -3.13671 0.00000 0.00006 -0.00001 0.00005 -3.13666 D39 3.14068 0.00000 0.00007 0.00008 0.00015 3.14084 D40 0.00217 -0.00000 -0.00002 -0.00002 -0.00004 0.00213 D41 0.00088 -0.00000 -0.00005 -0.00008 -0.00014 0.00074 D42 -3.13250 -0.00000 -0.00009 -0.00007 -0.00016 -3.13266 D43 3.13940 0.00000 0.00003 0.00002 0.00005 3.13945 D44 0.00602 0.00000 -0.00000 0.00003 0.00003 0.00605 D45 3.13520 0.00000 0.00012 -0.00000 0.00012 3.13532 D46 -0.01470 0.00000 0.00015 -0.00003 0.00012 -0.01458 D47 -0.00449 0.00000 0.00011 -0.00004 0.00007 -0.00443 D48 3.12879 -0.00000 0.00014 -0.00007 0.00007 3.12886 D49 -3.13433 -0.00000 -0.00010 -0.00007 -0.00016 -3.13449 D50 0.00428 -0.00000 -0.00008 -0.00001 -0.00009 0.00418 D51 0.00545 -0.00000 -0.00009 -0.00003 -0.00011 0.00534 D52 -3.13912 -0.00000 -0.00007 0.00003 -0.00005 -3.13917 D53 0.00081 0.00000 -0.00008 0.00009 0.00001 0.00081 D54 3.13941 0.00000 0.00001 0.00003 0.00004 3.13945 D55 -3.13253 0.00000 -0.00011 0.00011 0.00000 -3.13253 D56 0.00607 0.00000 -0.00002 0.00005 0.00003 0.00610 D57 0.00208 0.00000 0.00002 -0.00006 -0.00004 0.00205 D58 3.14070 0.00000 0.00010 -0.00000 0.00010 3.14080 D59 -3.13651 -0.00000 -0.00007 0.00000 -0.00007 -3.13658 D60 0.00211 0.00000 0.00001 0.00006 0.00007 0.00218 D61 -0.00115 -0.00000 0.00000 -0.00001 -0.00001 -0.00116 D62 3.13908 0.00000 0.00005 0.00006 0.00010 3.13918 D63 -3.13976 -0.00000 -0.00007 -0.00007 -0.00014 -3.13991 D64 0.00046 -0.00000 -0.00003 -0.00000 -0.00003 0.00043 D65 -0.00270 0.00000 0.00003 0.00006 0.00009 -0.00262 D66 -3.14129 0.00000 0.00002 0.00000 0.00002 -3.14127 D67 3.14025 -0.00000 -0.00001 -0.00001 -0.00002 3.14023 D68 0.00166 -0.00000 -0.00002 -0.00007 -0.00009 0.00157 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002164 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-1.311375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406950 -0.670439 0.164329 2 6 0 0.278052 0.180406 0.960907 3 6 0 1.495942 -0.179746 1.664267 4 6 0 2.528708 0.670710 1.858700 5 6 0 3.833292 0.370457 2.451264 6 6 0 4.814423 1.379861 2.478639 7 6 0 6.076439 1.149335 3.022146 8 6 0 6.390150 -0.100627 3.557301 9 6 0 5.427038 -1.114633 3.543172 10 6 0 4.167586 -0.884321 2.999440 11 1 0 3.433040 -1.684334 3.007129 12 1 0 5.659982 -2.090389 3.961723 13 1 0 7.372491 -0.284539 3.983635 14 1 0 6.814558 1.947114 3.028550 15 1 0 4.577076 2.356630 2.063019 16 1 0 2.394500 1.707841 1.548681 17 6 0 -1.572264 -0.370413 -0.669484 18 6 0 -2.214514 0.884182 -0.684867 19 6 0 -3.314903 1.114342 -1.504056 20 6 0 -3.808148 0.100331 -2.331384 21 6 0 -3.187520 -1.149476 -2.327252 22 6 0 -2.086012 -1.379838 -1.505769 23 1 0 -1.607137 -2.356476 -1.508027 24 1 0 -3.561723 -1.947256 -2.963514 25 1 0 -4.668385 0.284100 -2.969193 26 1 0 -3.794151 2.089950 -1.496482 27 1 0 -1.854393 1.684148 -0.044553 28 1 0 -0.071633 -1.707685 0.126282 29 1 0 0.009721 1.236815 0.975306 30 1 0 1.617074 -1.236051 1.904596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351925 0.000000 3 C 2.472163 1.451785 0.000000 4 C 3.645225 2.472222 1.351919 0.000000 5 C 4.928813 3.859666 2.526914 1.463975 0.000000 6 C 6.068155 4.931619 3.756048 2.472188 1.407929 7 C 7.315260 6.229672 4.958956 3.764184 2.442184 8 C 7.618235 6.646652 5.248153 4.288465 2.825377 9 C 6.756427 5.904005 4.456210 3.798053 2.436756 10 C 5.386092 4.518599 3.068680 2.530875 1.409510 11 H 4.884161 4.197408 2.796322 2.771811 2.165953 12 H 7.296857 6.567083 5.125240 4.674532 3.416730 13 H 8.675006 7.725550 6.318566 5.374950 3.911919 14 H 8.197898 7.079712 5.888334 4.622366 3.421557 15 H 6.132592 4.942895 4.010685 2.660805 2.156115 16 H 3.926929 2.675424 2.093741 1.090764 2.161799 17 C 1.463972 2.526904 3.859616 4.928856 6.285538 18 C 2.530862 3.068673 4.518611 5.386414 6.831924 19 C 3.798044 4.456187 5.903995 6.756680 8.203329 20 C 4.288451 5.248106 6.646581 7.618260 9.018775 21 C 3.764176 4.958908 6.229560 7.315090 8.627643 22 C 2.472190 3.756015 4.931505 6.067952 7.332108 23 H 2.660817 4.010654 4.942743 6.132204 7.260195 24 H 4.622365 5.888285 7.079578 8.197613 9.453987 25 H 5.374935 6.318518 7.725479 8.675031 10.083022 26 H 4.674523 5.125227 6.567110 7.297262 8.758952 27 H 2.771787 2.796339 4.197489 4.884773 6.348595 28 H 1.090764 2.093745 2.675311 3.926807 4.997265 29 H 2.113981 1.090050 2.165678 2.728764 4.189119 30 H 2.728575 2.165613 1.090051 2.113982 2.791296 6 7 8 9 10 6 C 0.000000 7 C 1.393278 0.000000 8 C 2.416251 1.395425 0.000000 9 C 2.780472 2.412207 1.398568 0.000000 10 C 2.411670 2.789264 2.421812 1.391009 0.000000 11 H 3.402471 3.875237 3.399310 2.141944 1.086111 12 H 3.867446 3.398831 2.157742 1.086990 2.146586 13 H 3.402786 2.158752 1.086545 2.160521 3.405847 14 H 2.150516 1.086882 2.157068 3.400638 3.876123 15 H 1.087728 2.150715 3.399739 3.868198 3.398284 16 H 2.613125 4.004959 4.823933 4.597895 3.459457 17 C 7.332388 8.627886 9.018787 8.203082 6.831616 18 C 7.723951 9.085821 9.643965 8.959066 7.578450 19 C 9.056396 10.425211 11.012789 10.337522 8.959005 20 C 9.956016 11.290073 11.778042 11.012502 9.643628 21 C 9.670844 10.941733 11.289810 10.424667 9.085237 22 C 8.432523 9.670798 9.955720 9.055830 7.723337 23 H 8.431498 9.583868 9.731547 8.748508 7.472077 24 H 10.528370 11.760577 12.040384 11.127805 9.819821 25 H 10.991052 12.332721 12.846568 12.094830 10.726797 26 H 9.508594 10.896389 11.578399 10.986254 9.615033 27 H 7.136680 8.519904 9.172309 8.586279 7.219914 28 H 6.240198 7.372068 7.490605 6.500941 5.186901 29 H 5.036431 6.403301 7.011798 6.439764 5.087649 30 H 4.170799 5.179277 5.177149 4.149156 2.797768 11 12 13 14 15 11 H 0.000000 12 H 2.456705 0.000000 13 H 4.293281 2.488827 0.000000 14 H 4.962110 4.301777 2.490733 0.000000 15 H 4.304597 4.955173 4.298707 2.471089 0.000000 16 H 3.835686 5.559918 5.888885 4.667352 2.334332 17 C 6.347987 8.758525 10.083032 9.454373 7.260697 18 C 7.219624 9.614912 10.727137 9.820561 7.472929 19 C 8.585925 10.986063 12.095123 11.128522 8.749322 20 C 9.171671 11.577907 12.846567 12.040822 9.732093 21 C 8.519009 10.895632 12.332447 11.760742 9.584165 22 C 7.135748 9.507827 10.990747 10.528476 8.431737 23 H 6.800132 9.099450 10.727768 10.489346 8.556298 24 H 9.200241 11.533397 13.060802 12.599134 10.489496 25 H 10.257887 12.662975 13.915741 13.061260 10.728331 26 H 9.314506 11.689647 12.663482 11.534341 9.100473 27 H 6.972545 9.314677 10.258529 9.201295 6.801315 28 H 4.536801 6.907132 8.504087 8.318675 6.471484 29 H 4.937664 7.205166 8.097835 7.143259 4.826783 30 H 2.171237 4.615925 6.192948 6.197552 4.657689 16 17 18 19 20 16 H 0.000000 17 C 4.997461 0.000000 18 C 5.187500 1.409514 0.000000 19 C 6.501441 2.436760 1.391007 0.000000 20 C 7.490783 2.825365 2.421799 1.398563 0.000000 21 C 7.371979 2.442168 2.789254 2.412209 1.395427 22 C 6.240066 1.407923 2.411675 2.780487 2.416256 23 H 6.471109 2.156112 3.398288 3.868211 3.399745 24 H 8.318428 3.421543 3.876113 3.400635 2.157065 25 H 8.504268 3.911907 3.405837 2.160519 1.086545 26 H 6.907852 3.416737 2.146590 1.086990 2.157739 27 H 4.537847 2.165954 1.086110 2.141942 3.399298 28 H 4.446443 2.161812 3.459432 4.597895 4.823960 29 H 2.497558 2.791271 2.797811 4.149140 5.177057 30 H 3.065545 4.188925 5.087413 6.439538 7.011596 21 22 23 24 25 21 C 0.000000 22 C 1.393277 0.000000 23 H 2.150718 1.087726 0.000000 24 H 1.086881 2.150514 2.471095 0.000000 25 H 2.158747 3.402786 4.298708 2.490719 0.000000 26 H 3.398832 3.867461 4.955186 4.301771 2.488826 27 H 3.875225 3.402471 4.304595 4.962097 4.293274 28 H 4.005019 2.613197 2.334453 4.667437 5.888913 29 H 5.179153 4.170696 4.657566 6.197405 6.192852 30 H 6.403137 5.036280 4.826685 7.143127 8.097634 26 27 28 29 30 26 H 0.000000 27 H 2.456711 0.000000 28 H 5.559904 3.835616 0.000000 29 H 4.615953 2.171438 3.065541 0.000000 30 H 7.204927 4.937391 2.497313 3.092285 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3946309 0.1457920 0.1397962 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2382984586 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000009 -0.000010 0.000018 Rot= 1.000000 -0.000002 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) = -618.112267239 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003895465 -0.002148148 0.005643345 2 6 0.004389238 0.004372597 -0.005361180 3 6 0.002443015 -0.004384471 -0.006477734 4 6 -0.002937470 0.002157890 0.006194672 5 6 0.000000970 0.000001524 -0.000000549 6 6 0.000000564 -0.000000897 -0.000001338 7 6 -0.000002340 0.000001299 0.000001672 8 6 -0.000001088 -0.000001166 -0.000000591 9 6 0.000000173 -0.000000545 -0.000002281 10 6 -0.000001176 0.000000099 0.000001962 11 1 0.000000103 -0.000000084 -0.000000237 12 1 0.000000303 0.000000026 0.000000288 13 1 -0.000000282 -0.000000306 0.000000192 14 1 -0.000000133 -0.000000142 0.000000001 15 1 -0.000000222 0.000000213 0.000000309 16 1 -0.000000261 -0.000000210 -0.000000017 17 6 0.000000429 0.000001011 0.000001414 18 6 0.000002842 -0.000000175 0.000001000 19 6 -0.000001839 -0.000000268 0.000000714 20 6 0.000000562 0.000001058 -0.000001464 21 6 0.000001560 -0.000000332 -0.000000616 22 6 -0.000001942 -0.000000874 0.000000079 23 1 0.000000392 0.000000015 -0.000000518 24 1 -0.000000011 -0.000000371 0.000000008 25 1 -0.000000195 0.000000320 0.000000226 26 1 0.000000028 0.000000237 0.000000315 27 1 -0.000000478 0.000000234 -0.000000197 28 1 0.000000034 0.000000256 -0.000000076 29 1 -0.000000598 0.000001028 -0.000000635 30 1 0.000003286 0.000000184 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006477734 RMS 0.001624726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007538299 RMS 0.000885219 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 13 out of 31 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= -1.28D-08 DEPred=-1.31D-08 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.88D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00133 0.00148 0.01423 0.01579 0.01632 Eigenvalues --- 0.01750 0.01752 0.01760 0.01764 0.01765 Eigenvalues --- 0.01775 0.01808 0.01836 0.01958 0.02081 Eigenvalues --- 0.02097 0.02239 0.02387 0.02409 0.02479 Eigenvalues --- 0.02608 0.02663 0.02719 0.02787 0.02799 Eigenvalues --- 0.03170 0.11026 0.12029 0.13065 0.14038 Eigenvalues --- 0.15315 0.15360 0.15811 0.15961 0.15992 Eigenvalues --- 0.16000 0.16001 0.16021 0.16066 0.16122 Eigenvalues --- 0.16591 0.17299 0.20502 0.21498 0.21970 Eigenvalues --- 0.22007 0.22087 0.22316 0.22903 0.23657 Eigenvalues --- 0.25135 0.26607 0.31314 0.32692 0.33448 Eigenvalues --- 0.34411 0.34792 0.34801 0.34810 0.34812 Eigenvalues --- 0.34813 0.34814 0.34819 0.34823 0.34832 Eigenvalues --- 0.34867 0.35096 0.35250 0.35503 0.35981 Eigenvalues --- 0.38269 0.38330 0.39590 0.40415 0.41789 Eigenvalues --- 0.41879 0.42025 0.42412 0.43335 0.43990 Eigenvalues --- 0.49570 0.62961 0.645611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.15915542D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.93813 0.06187 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006502 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55477 -0.00000 0.00000 -0.00000 -0.00000 2.55477 R2 2.76651 -0.00000 0.00000 -0.00000 -0.00000 2.76650 R3 2.06124 -0.00000 0.00000 -0.00000 -0.00000 2.06124 R4 2.74348 0.00000 0.00000 -0.00001 -0.00000 2.74347 R5 2.05990 0.00000 -0.00000 0.00000 0.00000 2.05990 R6 2.55476 0.00000 -0.00000 0.00001 0.00001 2.55476 R7 2.05990 0.00000 0.00000 -0.00000 -0.00000 2.05990 R8 2.76651 -0.00000 -0.00000 -0.00000 -0.00001 2.76650 R9 2.06124 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R10 2.66060 -0.00000 -0.00000 -0.00000 -0.00000 2.66060 R11 2.66359 -0.00000 -0.00000 0.00000 0.00000 2.66359 R12 2.63291 -0.00000 -0.00000 -0.00000 -0.00000 2.63291 R13 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R14 2.63697 0.00000 -0.00000 0.00000 0.00000 2.63697 R15 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R16 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R17 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 R18 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62862 R19 2.05411 0.00000 0.00000 -0.00000 0.00000 2.05411 R20 2.05245 -0.00000 0.00000 -0.00000 -0.00000 2.05245 R21 2.66359 -0.00000 0.00000 -0.00000 -0.00000 2.66359 R22 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R23 2.62862 0.00000 -0.00000 0.00000 0.00000 2.62863 R24 2.05245 -0.00000 0.00000 -0.00000 -0.00000 2.05245 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 2.63697 0.00000 0.00000 0.00000 0.00000 2.63698 R28 2.05327 0.00000 -0.00000 0.00000 0.00000 2.05327 R29 2.63291 -0.00000 0.00000 -0.00000 -0.00000 2.63291 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 2.22677 -0.00000 -0.00000 -0.00001 -0.00001 2.22676 A2 2.05248 0.00000 0.00000 0.00001 0.00001 2.05248 A3 2.00393 0.00000 0.00000 0.00000 0.00000 2.00393 A4 2.15843 0.00016 0.00000 0.00001 0.00001 2.15844 A5 2.08632 0.00052 -0.00000 -0.00001 -0.00002 2.08630 A6 2.02698 -0.00016 0.00001 -0.00001 -0.00000 2.02698 A7 2.15852 0.00015 0.00001 -0.00004 -0.00004 2.15849 A8 2.02688 -0.00015 -0.00000 0.00005 0.00005 2.02692 A9 2.08633 0.00052 -0.00000 -0.00000 -0.00001 2.08632 A10 2.22679 -0.00000 -0.00000 -0.00000 -0.00000 2.22679 A11 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A12 2.00391 0.00000 0.00000 0.00001 0.00001 2.00391 A13 2.07353 0.00000 -0.00000 0.00001 0.00000 2.07353 A14 2.15477 -0.00000 0.00000 -0.00001 -0.00001 2.15476 A15 2.05489 0.00000 0.00000 0.00001 0.00001 2.05489 A16 2.11785 -0.00000 0.00000 -0.00001 -0.00000 2.11784 A17 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A18 2.08895 0.00000 -0.00000 0.00000 0.00000 2.08895 A19 2.09606 -0.00000 -0.00000 0.00000 0.00000 2.09606 A20 2.08977 -0.00000 -0.00000 0.00000 -0.00000 2.08977 A21 2.09735 0.00000 0.00000 -0.00000 0.00000 2.09735 A22 2.08376 0.00000 -0.00000 0.00000 0.00000 2.08376 A23 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A24 2.09884 -0.00000 -0.00000 -0.00000 -0.00000 2.09883 A25 2.10298 -0.00000 0.00000 -0.00000 -0.00000 2.10298 A26 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A27 2.08653 0.00000 -0.00000 0.00000 0.00000 2.08654 A28 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A29 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A30 2.08016 0.00000 0.00000 -0.00000 -0.00000 2.08016 A31 2.15475 -0.00000 -0.00000 -0.00000 -0.00000 2.15475 A32 2.07354 0.00000 0.00000 0.00000 0.00000 2.07354 A33 2.05489 0.00000 0.00000 0.00000 0.00000 2.05489 A34 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A35 2.09217 0.00000 -0.00000 0.00001 0.00001 2.09218 A36 2.08016 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A37 2.10297 0.00000 -0.00000 0.00000 0.00000 2.10297 A38 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A39 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A40 2.08377 -0.00000 0.00000 -0.00000 -0.00000 2.08377 A41 2.09884 -0.00000 -0.00000 -0.00000 -0.00000 2.09884 A42 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A43 2.09607 -0.00000 -0.00000 -0.00000 -0.00000 2.09607 A44 2.09734 0.00000 0.00000 0.00000 0.00000 2.09735 A45 2.08977 -0.00000 -0.00000 -0.00000 -0.00000 2.08977 A46 2.11783 -0.00000 -0.00000 0.00000 0.00000 2.11783 A47 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A48 2.08896 -0.00000 -0.00000 -0.00000 -0.00000 2.08896 D1 -3.04405 -0.00189 -0.00001 0.00001 -0.00000 -3.04406 D2 -0.07099 0.00189 0.00001 -0.00003 -0.00002 -0.07102 D3 0.10205 -0.00189 -0.00001 0.00002 0.00000 0.10205 D4 3.07510 0.00189 0.00001 -0.00002 -0.00001 3.07509 D5 -0.07745 0.00000 -0.00004 -0.00003 -0.00007 -0.07752 D6 3.06227 0.00000 -0.00005 -0.00002 -0.00007 3.06220 D7 3.05974 -0.00000 -0.00004 -0.00003 -0.00008 3.05966 D8 -0.08372 -0.00000 -0.00005 -0.00003 -0.00008 -0.08380 D9 2.51328 0.00754 0.00000 0.00000 0.00000 2.51328 D10 -0.46506 0.00382 0.00000 0.00000 0.00000 -0.46506 D11 -0.46503 0.00382 -0.00002 0.00004 0.00002 -0.46501 D12 2.83982 0.00010 -0.00001 0.00004 0.00002 2.83984 D13 -3.04403 -0.00189 0.00001 -0.00001 -0.00000 -3.04403 D14 0.10218 -0.00189 0.00000 -0.00001 -0.00000 0.10217 D15 -0.07095 0.00189 0.00000 -0.00000 -0.00000 -0.07095 D16 3.07526 0.00189 -0.00000 0.00000 -0.00000 3.07525 D17 3.06339 0.00000 -0.00003 0.00003 0.00001 3.06340 D18 -0.07630 0.00000 -0.00003 0.00003 0.00000 -0.07629 D19 -0.08271 0.00000 -0.00002 0.00003 0.00001 -0.08270 D20 3.06079 0.00000 -0.00002 0.00003 0.00001 3.06079 D21 -3.13452 -0.00000 -0.00000 -0.00002 -0.00002 -3.13454 D22 0.00417 0.00000 0.00000 -0.00000 0.00000 0.00417 D23 0.00527 -0.00000 -0.00000 -0.00001 -0.00002 0.00526 D24 -3.13922 0.00000 0.00000 0.00000 0.00001 -3.13921 D25 3.13539 -0.00000 0.00000 -0.00002 -0.00002 3.13537 D26 -0.01445 0.00000 -0.00000 0.00000 0.00000 -0.01445 D27 -0.00432 -0.00000 0.00000 -0.00003 -0.00003 -0.00434 D28 3.12903 0.00000 -0.00000 0.00000 -0.00000 3.12903 D29 -0.00263 0.00000 -0.00000 0.00005 0.00004 -0.00259 D30 3.14024 0.00000 0.00001 -0.00000 0.00001 3.14025 D31 -3.14130 0.00000 -0.00001 0.00003 0.00002 -3.14128 D32 0.00157 -0.00000 0.00000 -0.00002 -0.00002 0.00155 D33 -0.00111 -0.00000 0.00001 -0.00004 -0.00002 -0.00114 D34 -3.13990 -0.00000 0.00001 -0.00003 -0.00002 -3.13992 D35 3.13920 0.00000 -0.00000 0.00001 0.00001 3.13921 D36 0.00041 0.00000 -0.00001 0.00002 0.00001 0.00043 D37 0.00204 -0.00000 -0.00001 -0.00000 -0.00002 0.00203 D38 -3.13666 0.00000 -0.00000 0.00002 0.00002 -3.13664 D39 3.14084 -0.00000 -0.00001 -0.00001 -0.00002 3.14082 D40 0.00213 0.00000 0.00000 0.00001 0.00001 0.00215 D41 0.00074 0.00000 0.00001 0.00003 0.00004 0.00078 D42 -3.13266 0.00000 0.00001 0.00001 0.00002 -3.13264 D43 3.13945 0.00000 -0.00000 0.00001 0.00001 3.13946 D44 0.00605 -0.00000 -0.00000 -0.00001 -0.00001 0.00604 D45 3.13532 0.00000 -0.00001 0.00001 0.00000 3.13532 D46 -0.01458 -0.00000 -0.00001 -0.00002 -0.00002 -0.01460 D47 -0.00443 0.00000 -0.00000 0.00001 0.00000 -0.00442 D48 3.12886 -0.00000 -0.00000 -0.00002 -0.00002 3.12884 D49 -3.13449 0.00000 0.00001 0.00002 0.00003 -3.13447 D50 0.00418 -0.00000 0.00001 -0.00001 -0.00000 0.00418 D51 0.00534 0.00000 0.00001 0.00002 0.00002 0.00536 D52 -3.13917 -0.00000 0.00000 -0.00001 -0.00000 -3.13917 D53 0.00081 -0.00000 -0.00000 -0.00003 -0.00003 0.00078 D54 3.13945 -0.00000 -0.00000 -0.00001 -0.00001 3.13943 D55 -3.13253 -0.00000 -0.00000 -0.00001 -0.00001 -3.13254 D56 0.00610 0.00000 -0.00000 0.00001 0.00001 0.00611 D57 0.00205 0.00000 0.00000 0.00003 0.00003 0.00208 D58 3.14080 0.00000 -0.00001 0.00002 0.00001 3.14081 D59 -3.13658 0.00000 0.00000 0.00001 0.00001 -3.13656 D60 0.00218 -0.00000 -0.00000 -0.00000 -0.00001 0.00217 D61 -0.00116 -0.00000 0.00000 -0.00001 -0.00000 -0.00116 D62 3.13918 -0.00000 -0.00001 -0.00001 -0.00002 3.13916 D63 -3.13991 0.00000 0.00001 0.00001 0.00002 -3.13989 D64 0.00043 0.00000 0.00000 -0.00000 0.00000 0.00043 D65 -0.00262 -0.00000 -0.00001 -0.00002 -0.00002 -0.00264 D66 -3.14127 0.00000 -0.00000 0.00001 0.00000 -3.14127 D67 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D68 0.00157 0.00000 0.00001 0.00002 0.00002 0.00159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-8.652703D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3519 -DE/DX = 0.0 ! ! R2 R(1,17) 1.464 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4518 -DE/DX = 0.0 ! ! R5 R(2,29) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3519 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.464 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4079 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4095 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.391 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4095 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4079 -DE/DX = 0.0 ! ! R23 R(18,19) 1.391 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3954 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3933 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.5845 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5982 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8168 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6687 -DE/DX = 0.0002 ! ! A5 A(1,2,29) 119.5373 -DE/DX = 0.0005 ! ! A6 A(3,2,29) 116.1373 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.6743 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 116.1315 -DE/DX = -0.0002 ! ! A9 A(4,3,30) 119.5378 -DE/DX = 0.0005 ! ! A10 A(3,4,5) 127.5857 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5984 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8154 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8043 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4594 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7363 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3437 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9679 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6881 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0956 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.735 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1693 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3907 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3547 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2545 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4919 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9583 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5496 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9411 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8729 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1843 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4582 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.805 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7368 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9413 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8727 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1843 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4912 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5501 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9584 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.391 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2546 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3541 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.096 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.169 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.735 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3429 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9682 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6887 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -174.4113 -DE/DX = -0.0019 ! ! D2 D(17,1,2,29) -4.0677 -DE/DX = 0.0019 ! ! D3 D(28,1,2,3) 5.8468 -DE/DX = -0.0019 ! ! D4 D(28,1,2,29) 176.1904 -DE/DX = 0.0019 ! ! D5 D(2,1,17,18) -4.4377 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 175.4552 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 175.3103 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -4.7968 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 144.0001 -DE/DX = 0.0075 ! ! D10 D(1,2,3,30) -26.6461 -DE/DX = 0.0038 ! ! D11 D(29,2,3,4) -26.6443 -DE/DX = 0.0038 ! ! D12 D(29,2,3,30) 162.7095 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -174.4103 -DE/DX = -0.0019 ! ! D14 D(2,3,4,16) 5.8543 -DE/DX = -0.0019 ! ! D15 D(30,3,4,5) -4.0653 -DE/DX = 0.0019 ! ! D16 D(30,3,4,16) 176.1993 -DE/DX = 0.0019 ! ! D17 D(3,4,5,6) 175.5193 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -4.3716 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -4.739 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 175.3701 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.595 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.2388 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.3022 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.864 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.6445 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -0.828 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.2475 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 179.28 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1506 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.9224 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9832 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.0898 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.0637 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.9031 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.863 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0236 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1171 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.7173 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.9567 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.1223 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0424 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.4883 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.8774 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.3467 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.6404 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -0.8353 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.2536 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 179.2707 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.5932 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.2398 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.3058 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.8612 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0467 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.8772 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.4808 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.3496 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1173 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.9545 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.7125 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.1248 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.0663 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.8618 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.9034 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0247 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1499 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9817 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.9217 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05871340 RMS(Int)= 0.01233580 Iteration 2 RMS(Cart)= 0.00324758 RMS(Int)= 0.01230594 Iteration 3 RMS(Cart)= 0.00002987 RMS(Int)= 0.01230594 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.01230594 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01230594 Iteration 1 RMS(Cart)= 0.03101596 RMS(Int)= 0.00625800 Iteration 2 RMS(Cart)= 0.01573443 RMS(Int)= 0.00699691 Iteration 3 RMS(Cart)= 0.00799757 RMS(Int)= 0.00783899 Iteration 4 RMS(Cart)= 0.00406914 RMS(Int)= 0.00835197 Iteration 5 RMS(Cart)= 0.00207144 RMS(Int)= 0.00863071 Iteration 6 RMS(Cart)= 0.00105477 RMS(Int)= 0.00877671 Iteration 7 RMS(Cart)= 0.00053716 RMS(Int)= 0.00885206 Iteration 8 RMS(Cart)= 0.00027358 RMS(Int)= 0.00889069 Iteration 9 RMS(Cart)= 0.00013934 RMS(Int)= 0.00891043 Iteration 10 RMS(Cart)= 0.00007097 RMS(Int)= 0.00892050 Iteration 11 RMS(Cart)= 0.00003615 RMS(Int)= 0.00892563 Iteration 12 RMS(Cart)= 0.00001841 RMS(Int)= 0.00892824 Iteration 13 RMS(Cart)= 0.00000938 RMS(Int)= 0.00892958 Iteration 14 RMS(Cart)= 0.00000478 RMS(Int)= 0.00893026 Iteration 15 RMS(Cart)= 0.00000243 RMS(Int)= 0.00893060 Iteration 16 RMS(Cart)= 0.00000124 RMS(Int)= 0.00893078 Iteration 17 RMS(Cart)= 0.00000063 RMS(Int)= 0.00893087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374386 -0.676195 0.069848 2 6 0 0.386193 0.189003 0.778227 3 6 0 1.600086 -0.188663 1.479323 4 6 0 2.594263 0.676273 1.783201 5 6 0 3.869257 0.377236 2.437861 6 6 0 4.817326 1.408870 2.580713 7 6 0 6.050750 1.181077 3.187679 8 6 0 6.368025 -0.088588 3.672184 9 6 0 5.437281 -1.125094 3.543377 10 6 0 4.206417 -0.897425 2.936377 11 1 0 3.496213 -1.715583 2.855103 12 1 0 5.672983 -2.116581 3.921665 13 1 0 7.328052 -0.270553 4.147643 14 1 0 6.763734 1.996308 3.283108 15 1 0 4.577027 2.401089 2.205129 16 1 0 2.448771 1.725496 1.522523 17 6 0 -1.578660 -0.377248 -0.707304 18 6 0 -2.179206 0.897307 -0.749943 19 6 0 -3.320097 1.124935 -1.512744 20 6 0 -3.896554 0.088486 -2.254826 21 6 0 -3.318118 -1.181088 -2.222356 22 6 0 -2.175996 -1.408849 -1.457299 23 1 0 -1.730414 -2.400993 -1.437034 24 1 0 -3.756926 -1.996283 -2.792408 25 1 0 -4.788161 0.270405 -2.848769 26 1 0 -3.765762 2.116330 -1.527624 27 1 0 -1.754136 1.715390 -0.175111 28 1 0 -0.076279 -1.725533 0.066303 29 1 0 0.132435 1.248909 0.799205 30 1 0 1.708220 -1.248438 1.710449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352350 0.000000 3 C 2.474439 1.451793 0.000000 4 C 3.684783 2.474465 1.352348 0.000000 5 C 4.972495 3.862842 2.527483 1.464108 0.000000 6 C 6.132358 4.936798 3.757101 2.472799 1.408372 7 C 7.379207 6.235131 4.960148 3.764928 2.442805 8 C 7.666956 6.650891 5.248990 4.288887 2.825666 9 C 6.785453 5.906470 4.456600 3.798144 2.436773 10 C 5.408297 4.520182 3.068926 2.530885 1.409594 11 H 4.880523 4.196795 2.796346 2.771907 2.166367 12 H 7.313130 6.568643 5.125465 4.674567 3.416757 13 H 8.724707 7.730043 6.319512 5.375484 3.912321 14 H 8.271642 7.086170 5.889906 4.623495 3.422548 15 H 6.208510 4.948986 4.011956 2.661648 2.156637 16 H 3.981031 2.677502 2.094311 1.090867 2.161811 17 C 1.464107 2.527467 3.862813 4.972505 6.335701 18 C 2.530878 3.068920 4.520177 5.408482 6.856855 19 C 3.798142 4.456580 5.906454 6.785588 8.237301 20 C 4.288883 5.248947 6.650845 7.666933 9.078133 21 C 3.764927 4.960098 6.235067 7.379060 8.706569 22 C 2.472804 3.757063 4.936740 6.132205 7.409956 23 H 2.661660 4.011918 4.948916 6.208246 7.354569 24 H 4.623497 5.889851 7.086096 8.271418 9.547145 25 H 5.375481 6.319468 7.729995 8.724681 10.144494 26 H 4.674564 5.125453 6.568641 7.313360 8.777416 27 H 2.771894 2.796376 4.196829 4.880914 6.343565 28 H 1.090867 2.094317 2.677460 3.980980 5.060946 29 H 2.120108 1.090062 2.164064 2.712334 4.172390 30 H 2.712247 2.164031 1.090061 2.120112 2.800361 6 7 8 9 10 6 C 0.000000 7 C 1.393424 0.000000 8 C 2.416269 1.395514 0.000000 9 C 2.780655 2.412735 1.399007 0.000000 10 C 2.412199 2.790141 2.422433 1.391154 0.000000 11 H 3.403357 3.876455 3.400300 2.142461 1.086452 12 H 3.867700 3.399410 2.158258 1.087062 2.146614 13 H 3.402863 2.158764 1.086658 2.161110 3.406574 14 H 2.151033 1.087224 2.157489 3.401525 3.877342 15 H 1.087798 2.150742 3.399767 3.868451 3.398863 16 H 2.613440 4.005419 4.824157 4.597924 3.459482 17 C 7.410122 8.706730 9.078163 8.237171 6.856683 18 C 7.765721 9.127845 9.673797 8.974049 7.588556 19 C 9.113433 10.483792 11.055126 10.359471 8.974019 20 C 10.052739 11.391377 11.854214 11.054972 9.673611 21 C 9.796061 11.073571 11.391248 10.483502 9.127519 22 C 8.552873 9.796064 10.052611 9.113136 7.765380 23 H 8.574978 9.734768 9.850688 8.820899 7.525517 24 H 10.676296 11.918371 12.163260 11.199758 9.871236 25 H 11.092374 12.439856 12.927188 12.139465 10.757982 26 H 9.541925 10.930356 11.601436 10.996266 9.621104 27 H 7.132506 8.515285 9.166543 8.579742 7.213622 28 H 6.331991 7.465376 7.563797 6.545984 5.221548 29 H 5.014734 6.382464 6.994676 6.427111 5.076571 30 H 4.181529 5.190598 5.187238 4.157009 2.804834 11 12 13 14 15 11 H 0.000000 12 H 2.456966 0.000000 13 H 4.294387 2.489606 0.000000 14 H 4.963670 4.302714 2.490891 0.000000 15 H 4.305533 4.955498 4.298741 2.471350 0.000000 16 H 3.835874 5.559944 5.889215 4.668179 2.334920 17 C 6.343203 8.777184 10.144526 9.547392 7.354856 18 C 7.213455 9.621034 10.758169 9.871650 7.525988 19 C 8.579552 10.996168 12.139623 11.200140 8.821322 20 C 9.166191 11.601181 12.927193 12.163480 9.850935 21 C 8.514774 10.929960 12.439731 11.918461 9.734882 22 C 7.131960 9.541520 11.092251 10.676391 8.575099 23 H 6.797784 9.143678 10.852797 10.666140 8.724057 24 H 9.196804 11.576547 13.191634 12.788157 10.666163 25 H 10.252276 12.687475 14.001609 13.191851 10.853039 26 H 9.307424 11.691971 12.687734 11.577039 9.144215 27 H 6.965626 9.307506 10.252625 9.197407 6.798482 28 H 4.532130 6.933307 8.578952 8.425302 6.576994 29 H 4.932538 7.195412 8.080700 7.120569 4.801931 30 H 2.173793 4.621957 6.203119 6.209657 4.668384 16 17 18 19 20 16 H 0.000000 17 C 5.061014 0.000000 18 C 5.221893 1.409597 0.000000 19 C 6.546248 2.436779 1.391155 0.000000 20 C 7.563817 2.825663 2.422427 1.399005 0.000000 21 C 7.465210 2.442797 2.790134 2.412736 1.395515 22 C 6.331819 1.408369 2.412202 2.780665 2.416275 23 H 6.576662 2.156635 3.398866 3.868460 3.399772 24 H 8.425020 3.422540 3.877336 3.401523 2.157488 25 H 8.578967 3.912317 3.406571 2.161110 1.086658 26 H 6.933727 3.416763 2.146617 1.087062 2.158258 27 H 4.532824 2.166369 1.086451 2.142459 3.400292 28 H 4.517307 2.161825 3.459458 4.597925 4.824190 29 H 2.473002 2.800322 2.804847 4.156977 5.187142 30 H 3.070507 4.172299 5.076399 6.426962 6.994589 21 22 23 24 25 21 C 0.000000 22 C 1.393424 0.000000 23 H 2.150744 1.087797 0.000000 24 H 1.087223 2.151031 2.471351 0.000000 25 H 2.158762 3.402865 4.298741 2.490883 0.000000 26 H 3.399412 3.867710 4.955507 4.302713 2.489610 27 H 3.876446 3.403357 4.305533 4.963661 4.294384 28 H 4.005484 2.613516 2.335044 4.668265 5.889249 29 H 5.190475 4.181428 4.668271 6.209516 6.203020 30 H 6.382442 5.014728 4.802004 7.120592 8.080614 26 27 28 29 30 26 H 0.000000 27 H 2.456966 0.000000 28 H 5.559928 3.835810 0.000000 29 H 4.621958 2.173947 3.070507 0.000000 30 H 7.195225 4.932294 2.472908 3.090341 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5041486 0.1443668 0.1376996 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0436964171 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005606 -0.001750 -0.009709 Rot= 1.000000 0.000161 0.000000 -0.000281 Ang= 0.04 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) = -618.114781226 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002944132 -0.000914742 0.003758958 2 6 0.003589797 0.001545796 -0.000089551 3 6 -0.001718434 -0.001551378 -0.003151154 4 6 -0.001784635 0.000923033 0.004426017 5 6 -0.000122171 0.000260158 -0.000321120 6 6 -0.000027998 -0.000121952 0.000072771 7 6 -0.000089704 0.000061409 -0.000003784 8 6 -0.000155286 -0.000194348 -0.000020477 9 6 0.000077217 0.000184306 0.000009459 10 6 0.000055086 -0.000088031 0.000091532 11 1 0.000201798 0.000162683 -0.000050769 12 1 0.000022968 0.000059614 -0.000010177 13 1 -0.000079581 -0.000029451 -0.000037427 14 1 -0.000160446 -0.000177832 -0.000027764 15 1 -0.000016747 -0.000062632 -0.000014633 16 1 0.000099048 -0.000233967 -0.000463923 17 6 0.000342260 -0.000255684 -0.000055242 18 6 -0.000105878 0.000086913 -0.000002739 19 6 -0.000040531 -0.000182353 -0.000059104 20 6 0.000093248 0.000191784 0.000125477 21 6 0.000045732 -0.000063228 0.000076852 22 6 -0.000054370 0.000120665 0.000054973 23 1 0.000019391 0.000061682 0.000008031 24 1 0.000104089 0.000178517 0.000124252 25 1 0.000072138 0.000029949 0.000050400 26 1 -0.000002101 -0.000059551 -0.000025133 27 1 -0.000055971 -0.000165285 -0.000201006 28 1 0.000354187 0.000233909 -0.000320493 29 1 0.000921592 0.000056424 -0.002097958 30 1 0.001359434 -0.000056410 -0.001846268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004426017 RMS 0.000999327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281729 RMS 0.000606003 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 14 out of 31 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 0.00148 0.01428 0.01578 0.01632 Eigenvalues --- 0.01749 0.01752 0.01760 0.01764 0.01765 Eigenvalues --- 0.01775 0.01800 0.01828 0.01958 0.02081 Eigenvalues --- 0.02097 0.02238 0.02386 0.02408 0.02479 Eigenvalues --- 0.02608 0.02663 0.02717 0.02783 0.02797 Eigenvalues --- 0.03170 0.11103 0.12021 0.13093 0.14067 Eigenvalues --- 0.15309 0.15382 0.15825 0.15973 0.15995 Eigenvalues --- 0.16000 0.16001 0.16022 0.16069 0.16124 Eigenvalues --- 0.16606 0.17293 0.20501 0.21501 0.21970 Eigenvalues --- 0.22007 0.22087 0.22316 0.22903 0.23657 Eigenvalues --- 0.25139 0.26607 0.31315 0.32694 0.33454 Eigenvalues --- 0.34411 0.34792 0.34801 0.34810 0.34812 Eigenvalues --- 0.34813 0.34814 0.34819 0.34823 0.34832 Eigenvalues --- 0.34867 0.35096 0.35250 0.35502 0.35984 Eigenvalues --- 0.38270 0.38331 0.39591 0.40415 0.41789 Eigenvalues --- 0.41879 0.42024 0.42412 0.43336 0.43989 Eigenvalues --- 0.49571 0.62963 0.645601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.36722008D-04 EMin= 1.33521649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05766653 RMS(Int)= 0.00083670 Iteration 2 RMS(Cart)= 0.00149221 RMS(Int)= 0.00011291 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00011291 Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000829 Iteration 4 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000883 Iteration 5 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000912 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000928 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55557 -0.00016 0.00000 0.00184 0.00184 2.55741 R2 2.76676 -0.00041 0.00000 -0.00248 -0.00248 2.76429 R3 2.06144 -0.00013 0.00000 -0.00048 -0.00048 2.06096 R4 2.74349 -0.00238 0.00000 -0.01101 -0.01101 2.73248 R5 2.05992 -0.00020 0.00000 -0.00019 -0.00019 2.05973 R6 2.55557 -0.00016 0.00000 0.00211 0.00211 2.55768 R7 2.05992 -0.00020 0.00000 -0.00031 -0.00031 2.05961 R8 2.76676 -0.00041 0.00000 -0.00286 -0.00286 2.76391 R9 2.06144 -0.00013 0.00000 -0.00044 -0.00044 2.06100 R10 2.66144 -0.00033 0.00000 -0.00033 -0.00033 2.66111 R11 2.66375 -0.00001 0.00000 0.00052 0.00052 2.66427 R12 2.63319 -0.00019 0.00000 -0.00070 -0.00070 2.63249 R13 2.05564 -0.00005 0.00000 -0.00011 -0.00011 2.05554 R14 2.63714 -0.00005 0.00000 0.00007 0.00007 2.63721 R15 2.05455 -0.00024 0.00000 -0.00070 -0.00070 2.05385 R16 2.64374 -0.00041 0.00000 -0.00096 -0.00096 2.64278 R17 2.05349 -0.00008 0.00000 -0.00026 -0.00026 2.05323 R18 2.62890 -0.00018 0.00000 -0.00071 -0.00071 2.62819 R19 2.05425 -0.00005 0.00000 -0.00012 -0.00012 2.05412 R20 2.05310 -0.00025 0.00000 -0.00073 -0.00073 2.05236 R21 2.66375 -0.00002 0.00000 0.00048 0.00048 2.66423 R22 2.66143 -0.00033 0.00000 -0.00007 -0.00007 2.66136 R23 2.62890 -0.00018 0.00000 -0.00042 -0.00042 2.62848 R24 2.05309 -0.00025 0.00000 -0.00077 -0.00077 2.05232 R25 2.64374 -0.00041 0.00000 -0.00069 -0.00069 2.64305 R26 2.05425 -0.00005 0.00000 -0.00012 -0.00012 2.05413 R27 2.63714 -0.00005 0.00000 0.00007 0.00007 2.63721 R28 2.05349 -0.00008 0.00000 -0.00021 -0.00021 2.05327 R29 2.63319 -0.00019 0.00000 -0.00051 -0.00051 2.63268 R30 2.05455 -0.00024 0.00000 -0.00063 -0.00063 2.05392 R31 2.05564 -0.00005 0.00000 -0.00012 -0.00012 2.05552 A1 2.22687 0.00011 0.00000 0.00076 0.00076 2.22763 A2 2.05266 -0.00020 0.00000 -0.00124 -0.00124 2.05141 A3 2.00365 0.00009 0.00000 0.00049 0.00049 2.00414 A4 2.16130 -0.00045 0.00000 -0.00065 -0.00119 2.16011 A5 2.09582 -0.00011 0.00000 -0.00499 -0.00551 2.09030 A6 2.02450 0.00062 0.00000 0.00245 0.00190 2.02640 A7 2.16134 -0.00048 0.00000 -0.00289 -0.00344 2.15790 A8 2.02444 0.00064 0.00000 0.00438 0.00382 2.02826 A9 2.09583 -0.00010 0.00000 -0.00471 -0.00525 2.09058 A10 2.22690 0.00013 0.00000 0.00125 0.00125 2.22815 A11 2.05265 -0.00021 0.00000 -0.00179 -0.00179 2.05086 A12 2.00363 0.00008 0.00000 0.00055 0.00055 2.00418 A13 2.07369 -0.00000 0.00000 -0.00013 -0.00013 2.07355 A14 2.15451 0.00005 0.00000 0.00063 0.00063 2.15513 A15 2.05499 -0.00004 0.00000 -0.00049 -0.00049 2.05450 A16 2.11801 -0.00005 0.00000 -0.00006 -0.00007 2.11794 A17 2.07649 -0.00002 0.00000 -0.00018 -0.00018 2.07631 A18 2.08869 0.00007 0.00000 0.00025 0.00024 2.08893 A19 2.09580 0.00008 0.00000 0.00032 0.00032 2.09611 A20 2.08994 -0.00005 0.00000 -0.00036 -0.00036 2.08958 A21 2.09745 -0.00003 0.00000 0.00005 0.00005 2.09749 A22 2.08386 -0.00001 0.00000 -0.00004 -0.00004 2.08382 A23 2.10032 0.00005 0.00000 0.00047 0.00047 2.10079 A24 2.09900 -0.00004 0.00000 -0.00042 -0.00042 2.09857 A25 2.10314 -0.00004 0.00000 -0.00016 -0.00016 2.10298 A26 2.09377 -0.00002 0.00000 -0.00021 -0.00021 2.09356 A27 2.08627 0.00006 0.00000 0.00036 0.00036 2.08663 A28 2.11056 0.00007 0.00000 0.00045 0.00045 2.11100 A29 2.09227 -0.00003 0.00000 0.00024 0.00024 2.09251 A30 2.08033 -0.00005 0.00000 -0.00066 -0.00067 2.07967 A31 2.15449 0.00003 0.00000 0.00078 0.00078 2.15527 A32 2.07370 0.00002 0.00000 -0.00011 -0.00011 2.07359 A33 2.05500 -0.00004 0.00000 -0.00068 -0.00068 2.05432 A34 2.11056 0.00007 0.00000 0.00045 0.00044 2.11100 A35 2.09227 -0.00003 0.00000 0.00021 0.00021 2.09248 A36 2.08033 -0.00004 0.00000 -0.00064 -0.00064 2.07968 A37 2.10314 -0.00004 0.00000 -0.00001 -0.00001 2.10313 A38 2.08627 0.00006 0.00000 0.00016 0.00016 2.08644 A39 2.09377 -0.00002 0.00000 -0.00015 -0.00015 2.09362 A40 2.08387 -0.00001 0.00000 -0.00019 -0.00019 2.08367 A41 2.09900 -0.00004 0.00000 -0.00028 -0.00028 2.09872 A42 2.10031 0.00005 0.00000 0.00047 0.00047 2.10079 A43 2.09581 0.00008 0.00000 0.00027 0.00027 2.09608 A44 2.09744 -0.00003 0.00000 0.00004 0.00004 2.09748 A45 2.08994 -0.00004 0.00000 -0.00031 -0.00031 2.08963 A46 2.11800 -0.00005 0.00000 0.00016 0.00016 2.11815 A47 2.07649 -0.00001 0.00000 -0.00018 -0.00018 2.07632 A48 2.08869 0.00007 0.00000 0.00002 0.00002 2.08871 D1 -3.09696 -0.00062 0.00000 0.03061 0.03051 -3.06645 D2 -0.01804 0.00059 0.00000 -0.03283 -0.03272 -0.05077 D3 0.04915 -0.00086 0.00000 0.02999 0.02989 0.07904 D4 3.12806 0.00035 0.00000 -0.03345 -0.03334 3.09472 D5 -0.07753 -0.00004 0.00000 0.02086 0.02086 -0.05667 D6 3.06219 -0.00001 0.00000 0.02116 0.02116 3.08336 D7 3.05966 0.00019 0.00000 0.02146 0.02146 3.08112 D8 -0.08381 0.00022 0.00000 0.02177 0.02177 -0.06204 D9 2.72271 0.00428 0.00000 0.00000 0.00000 2.72271 D10 -0.35859 0.00314 0.00000 0.06200 0.06207 -0.29652 D11 -0.35854 0.00314 0.00000 0.06131 0.06135 -0.29719 D12 2.84334 0.00200 0.00000 0.12331 0.12342 2.96676 D13 -3.09694 -0.00062 0.00000 0.03186 0.03174 -3.06519 D14 0.04927 -0.00086 0.00000 0.02946 0.02934 0.07861 D15 -0.01798 0.00059 0.00000 -0.03224 -0.03213 -0.05011 D16 3.12823 0.00035 0.00000 -0.03464 -0.03453 3.09370 D17 3.06339 -0.00002 0.00000 0.02115 0.02115 3.08454 D18 -0.07630 -0.00005 0.00000 0.02031 0.02031 -0.05599 D19 -0.08271 0.00021 0.00000 0.02349 0.02349 -0.05921 D20 3.06079 0.00019 0.00000 0.02265 0.02265 3.08343 D21 -3.13454 -0.00004 0.00000 -0.00329 -0.00329 -3.13783 D22 0.00417 -0.00003 0.00000 -0.00092 -0.00092 0.00325 D23 0.00526 -0.00001 0.00000 -0.00250 -0.00250 0.00276 D24 -3.13921 -0.00001 0.00000 -0.00013 -0.00013 -3.13934 D25 3.13537 0.00003 0.00000 0.00066 0.00066 3.13603 D26 -0.01445 0.00006 0.00000 0.00450 0.00450 -0.00995 D27 -0.00434 0.00001 0.00000 -0.00017 -0.00017 -0.00452 D28 3.12902 0.00004 0.00000 0.00366 0.00367 3.13269 D29 -0.00259 0.00001 0.00000 0.00326 0.00326 0.00067 D30 3.14025 0.00000 0.00000 0.00114 0.00114 3.14139 D31 -3.14128 0.00001 0.00000 0.00088 0.00088 -3.14040 D32 0.00155 -0.00001 0.00000 -0.00124 -0.00124 0.00031 D33 -0.00114 -0.00000 0.00000 -0.00130 -0.00130 -0.00244 D34 -3.13992 -0.00001 0.00000 -0.00156 -0.00156 -3.14148 D35 3.13921 0.00001 0.00000 0.00083 0.00083 3.14004 D36 0.00043 -0.00000 0.00000 0.00057 0.00057 0.00099 D37 0.00203 -0.00000 0.00000 -0.00134 -0.00134 0.00069 D38 -3.13664 -0.00001 0.00000 -0.00046 -0.00046 -3.13710 D39 3.14081 0.00000 0.00000 -0.00108 -0.00108 3.13974 D40 0.00215 -0.00000 0.00000 -0.00020 -0.00020 0.00195 D41 0.00078 0.00000 0.00000 0.00208 0.00208 0.00286 D42 -3.13264 -0.00003 0.00000 -0.00174 -0.00174 -3.13438 D43 3.13946 0.00001 0.00000 0.00120 0.00120 3.14067 D44 0.00604 -0.00002 0.00000 -0.00261 -0.00261 0.00343 D45 3.13532 0.00003 0.00000 0.00233 0.00233 3.13765 D46 -0.01460 0.00006 0.00000 0.00387 0.00387 -0.01074 D47 -0.00442 0.00001 0.00000 0.00203 0.00203 -0.00240 D48 3.12884 0.00004 0.00000 0.00356 0.00356 3.13241 D49 -3.13446 -0.00004 0.00000 -0.00049 -0.00049 -3.13495 D50 0.00418 -0.00003 0.00000 -0.00149 -0.00149 0.00269 D51 0.00536 -0.00002 0.00000 -0.00020 -0.00020 0.00516 D52 -3.13917 -0.00001 0.00000 -0.00121 -0.00121 -3.14038 D53 0.00078 0.00000 0.00000 -0.00278 -0.00278 -0.00200 D54 3.13943 0.00001 0.00000 -0.00017 -0.00017 3.13927 D55 -3.13254 -0.00003 0.00000 -0.00431 -0.00431 -3.13685 D56 0.00611 -0.00002 0.00000 -0.00170 -0.00170 0.00441 D57 0.00208 -0.00000 0.00000 0.00165 0.00165 0.00373 D58 3.14081 0.00000 0.00000 0.00117 0.00117 -3.14120 D59 -3.13656 -0.00001 0.00000 -0.00098 -0.00098 -3.13754 D60 0.00217 -0.00000 0.00000 -0.00146 -0.00146 0.00072 D61 -0.00116 -0.00000 0.00000 0.00017 0.00017 -0.00099 D62 3.13916 0.00001 0.00000 -0.00073 -0.00073 3.13843 D63 -3.13989 -0.00001 0.00000 0.00065 0.00065 -3.13924 D64 0.00043 -0.00000 0.00000 -0.00025 -0.00025 0.00018 D65 -0.00264 0.00001 0.00000 -0.00089 -0.00089 -0.00353 D66 -3.14127 0.00000 0.00000 0.00012 0.00012 -3.14114 D67 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D68 0.00159 -0.00001 0.00000 0.00102 0.00102 0.00261 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.216362 0.001800 NO RMS Displacement 0.057771 0.001200 NO Predicted change in Energy=-2.794765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399758 -0.680887 0.119874 2 6 0 0.361131 0.185427 0.828411 3 6 0 1.569338 -0.192005 1.527409 4 6 0 2.562909 0.675942 1.829660 5 6 0 3.852794 0.376653 2.450798 6 6 0 4.783281 1.420158 2.619047 7 6 0 6.028985 1.193718 3.200031 8 6 0 6.378670 -0.087396 3.629014 9 6 0 5.467107 -1.136362 3.472428 10 6 0 4.222713 -0.909523 2.894250 11 1 0 3.528952 -1.738521 2.789396 12 1 0 5.728426 -2.136971 3.807172 13 1 0 7.349054 -0.268893 4.082821 14 1 0 6.727056 2.018519 3.316850 15 1 0 4.518102 2.421148 2.286052 16 1 0 2.402231 1.728140 1.591863 17 6 0 -1.582134 -0.378242 -0.686457 18 6 0 -2.147881 0.909365 -0.784807 19 6 0 -3.271600 1.138812 -1.571767 20 6 0 -3.863667 0.092246 -2.286156 21 6 0 -3.319282 -1.189841 -2.199767 22 6 0 -2.195696 -1.419901 -1.408876 23 1 0 -1.776807 -2.421825 -1.346848 24 1 0 -3.770795 -2.013139 -2.747166 25 1 0 -4.741178 0.276177 -2.899936 26 1 0 -3.690230 2.140312 -1.629350 27 1 0 -1.708438 1.736980 -0.235778 28 1 0 -0.117631 -1.734151 0.141640 29 1 0 0.138500 1.251947 0.797021 30 1 0 1.708188 -1.257887 1.707673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353321 0.000000 3 C 2.469312 1.445966 0.000000 4 C 3.679912 2.467981 1.353466 0.000000 5 C 4.963446 3.854921 2.527882 1.462597 0.000000 6 C 6.125696 4.928118 3.757682 2.471243 1.408196 7 C 7.370906 6.226219 4.960478 3.762937 2.442285 8 C 7.655938 6.642935 5.249510 4.287236 2.825524 9 C 6.772532 5.899910 4.457298 3.797038 2.436996 10 C 5.395988 4.514247 3.069770 2.530218 1.409872 11 H 4.866180 4.193105 2.797215 2.771996 2.166444 12 H 7.298698 6.563109 5.126229 4.673706 3.417024 13 H 8.713139 7.721959 6.319902 5.373698 3.912041 14 H 8.264317 7.076550 5.889870 4.621079 3.421572 15 H 6.204861 4.939998 4.012396 2.660229 2.156325 16 H 3.977601 2.670002 2.093997 1.090636 2.160653 17 C 1.462797 2.527613 3.855861 4.962210 6.320655 18 C 2.530470 3.069479 4.514097 5.392723 6.838202 19 C 3.797424 4.457189 5.900055 6.769450 8.216989 20 C 4.287817 5.249584 6.643916 7.653857 9.058884 21 C 3.763427 4.960511 6.227851 7.370047 8.690243 22 C 2.471560 3.757645 4.930008 6.125765 7.396548 23 H 2.660526 4.012517 4.942685 6.206407 7.344793 24 H 4.621548 5.889929 7.078527 8.264037 9.531477 25 H 5.374304 6.319997 7.722900 8.710830 10.124070 26 H 4.673987 5.125983 6.562613 7.294579 8.755302 27 H 2.772221 2.796950 4.192091 4.861711 6.324197 28 H 1.090613 2.094194 2.672907 3.980358 5.054896 29 H 2.117568 1.089961 2.160038 2.697385 4.158978 30 H 2.701384 2.161208 1.089898 2.117811 2.797014 6 7 8 9 10 6 C 0.000000 7 C 1.393053 0.000000 8 C 2.416199 1.395550 0.000000 9 C 2.780588 2.412298 1.398498 0.000000 10 C 2.411926 2.789219 2.421553 1.390777 0.000000 11 H 3.402883 3.875153 3.398832 2.141394 1.086064 12 H 3.867572 3.398890 2.157618 1.086996 2.146445 13 H 3.402752 2.158966 1.086521 2.160280 3.405454 14 H 2.150169 1.086851 2.157243 3.400728 3.876049 15 H 1.087743 2.150513 3.399713 3.868329 3.398607 16 H 2.611390 4.003143 4.822678 4.597321 3.459427 17 C 7.394532 8.689360 9.059927 8.219664 6.841051 18 C 7.738742 9.100600 9.652844 8.960864 7.578145 19 C 9.084227 10.453418 11.030839 10.343371 8.961346 20 C 10.029660 11.365564 11.829073 11.033318 9.655552 21 C 9.781850 11.055735 11.368392 10.458360 9.105453 22 C 8.543782 9.783579 10.033726 9.089889 7.744247 23 H 8.574608 9.730192 9.834661 8.795005 7.501213 24 H 10.665645 11.903310 12.139844 11.170986 9.845797 25 H 11.067211 12.411603 12.900015 12.116574 10.739172 26 H 9.506203 10.894132 11.575657 10.982785 9.611406 27 H 7.098789 8.483373 9.146927 8.572941 7.209688 28 H 6.332941 7.463716 7.554833 6.529992 5.205330 29 H 4.992200 6.362049 6.982388 6.423074 5.074556 30 H 4.178363 5.187175 5.184110 4.154347 2.802170 11 12 13 14 15 11 H 0.000000 12 H 2.456077 0.000000 13 H 4.292544 2.488400 0.000000 14 H 4.961998 4.301834 2.491154 0.000000 15 H 4.305184 4.955314 4.298719 2.470654 0.000000 16 H 3.836838 5.559699 5.887621 4.665192 2.332182 17 C 6.328911 8.759573 10.125418 9.529615 7.340659 18 C 7.211980 9.612629 10.736567 9.839630 7.493397 19 C 8.575914 10.984726 12.114219 11.164479 8.786730 20 C 9.152254 11.580427 12.900365 12.135387 9.827662 21 C 8.490649 10.901439 12.415009 11.901914 9.725554 22 C 7.106238 9.513835 11.071848 10.666336 8.572120 23 H 6.762137 9.108983 10.835024 10.666884 8.733741 24 H 9.165984 11.541659 13.165947 12.776206 10.663115 25 H 10.238289 12.665748 13.972462 13.160721 10.827264 26 H 9.310599 11.685975 12.660923 11.532545 9.098680 27 H 6.975746 9.309129 10.232887 9.157400 6.752593 28 H 4.506462 6.911929 8.569205 8.426994 6.584454 29 H 4.940407 7.196739 8.068552 7.095509 4.771285 30 H 2.171708 4.619848 6.199904 6.205910 4.665344 16 17 18 19 20 16 H 0.000000 17 C 5.050025 0.000000 18 C 5.198314 1.409849 0.000000 19 C 6.522900 2.437113 1.390934 0.000000 20 C 7.548288 2.825914 2.421912 1.398640 0.000000 21 C 7.458336 2.442639 2.789438 2.412319 1.395552 22 C 6.328944 1.408333 2.411894 2.780488 2.416265 23 H 6.581989 2.156443 3.398590 3.868220 3.399682 24 H 8.422030 3.421936 3.876305 3.400817 2.157267 25 H 8.562286 3.912456 3.405861 2.160516 1.086546 26 H 6.903925 3.417050 2.146468 1.087000 2.157788 27 H 4.498660 2.166386 1.086042 2.141530 3.399149 28 H 4.521096 2.160788 3.459537 4.597521 4.823143 29 H 2.446020 2.796212 2.801263 4.153641 5.183457 30 H 3.067811 4.163155 5.077273 6.426289 6.987067 21 22 23 24 25 21 C 0.000000 22 C 1.393155 0.000000 23 H 2.150461 1.087735 0.000000 24 H 1.086890 2.150323 2.470609 0.000000 25 H 2.158989 3.402854 4.298697 2.491174 0.000000 26 H 3.398956 3.867475 4.955209 4.301995 2.488750 27 H 3.875352 3.402863 4.305207 4.962236 4.292924 28 H 4.003627 2.611744 2.332671 4.665688 5.888106 29 H 5.186455 4.177705 4.664887 6.205210 6.199263 30 H 6.367745 4.997944 4.778079 7.101779 8.073273 26 27 28 29 30 26 H 0.000000 27 H 2.456058 0.000000 28 H 5.559797 3.836908 0.000000 29 H 4.619052 2.170969 3.067883 0.000000 30 H 7.199056 4.941615 2.452122 3.097172 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4768186 0.1450449 0.1381407 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.6325016365 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.003407 -0.000134 0.005907 Rot= 1.000000 -0.000064 0.000000 -0.000041 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.115032773 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002797639 -0.000904627 0.004386247 2 6 0.002874832 0.002197292 -0.004275395 3 6 0.002386827 -0.002050582 -0.004710417 4 6 -0.002465159 0.000820562 0.004456962 5 6 0.000048234 -0.000045390 0.000122682 6 6 -0.000067136 0.000036373 0.000143526 7 6 0.000136889 -0.000078241 -0.000139635 8 6 0.000055509 0.000090310 0.000052255 9 6 -0.000019247 -0.000003669 0.000162894 10 6 -0.000037218 -0.000010712 -0.000191430 11 1 -0.000047017 0.000011189 -0.000009378 12 1 -0.000001176 -0.000002974 -0.000025934 13 1 0.000023393 0.000029746 -0.000005644 14 1 0.000026781 0.000000978 0.000027026 15 1 -0.000003836 -0.000016311 -0.000011070 16 1 -0.000004638 0.000034249 -0.000044247 17 6 -0.000090225 -0.000053156 -0.000094434 18 6 -0.000070608 -0.000053479 0.000063838 19 6 0.000119072 0.000002215 -0.000156720 20 6 -0.000056550 -0.000029429 0.000125449 21 6 -0.000055764 0.000030042 0.000088274 22 6 0.000072275 0.000059484 -0.000099187 23 1 -0.000003827 0.000003232 0.000043515 24 1 0.000011792 0.000023304 -0.000031382 25 1 0.000013802 -0.000016467 -0.000013596 26 1 0.000001246 -0.000009050 -0.000001717 27 1 0.000020071 0.000002970 0.000039617 28 1 0.000090807 -0.000037803 -0.000044461 29 1 -0.000063993 -0.000096336 0.000064908 30 1 -0.000097496 0.000066279 0.000077454 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710417 RMS 0.001146569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005444003 RMS 0.000642015 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 14 out of 31 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= -2.52D-04 DEPred=-2.79D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.9424D+00 5.6215D-01 Trust test= 9.00D-01 RLast= 1.87D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00148 0.01543 0.01628 0.01635 Eigenvalues --- 0.01749 0.01753 0.01760 0.01764 0.01765 Eigenvalues --- 0.01774 0.01800 0.01833 0.01959 0.02078 Eigenvalues --- 0.02097 0.02233 0.02394 0.02406 0.02473 Eigenvalues --- 0.02610 0.02663 0.02707 0.02782 0.02792 Eigenvalues --- 0.03170 0.11110 0.12036 0.13068 0.14081 Eigenvalues --- 0.15321 0.15376 0.15818 0.15967 0.15994 Eigenvalues --- 0.16000 0.16001 0.16022 0.16067 0.16123 Eigenvalues --- 0.16598 0.17303 0.20496 0.21498 0.21970 Eigenvalues --- 0.22007 0.22087 0.22318 0.22904 0.23657 Eigenvalues --- 0.25139 0.26608 0.31307 0.32706 0.33558 Eigenvalues --- 0.34411 0.34792 0.34801 0.34810 0.34812 Eigenvalues --- 0.34813 0.34814 0.34819 0.34823 0.34832 Eigenvalues --- 0.34864 0.35093 0.35247 0.35497 0.35967 Eigenvalues --- 0.38269 0.38330 0.39592 0.40419 0.41789 Eigenvalues --- 0.41881 0.42025 0.42404 0.43335 0.44001 Eigenvalues --- 0.49566 0.62930 0.645621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.19417044D-06 EMin= 1.33407390D-03 Quartic linear search produced a step of -0.06896. Iteration 1 RMS(Cart)= 0.00616386 RMS(Int)= 0.00001188 Iteration 2 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 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 2.55741 -0.00008 -0.00013 -0.00010 -0.00023 2.55718 R2 2.76429 0.00004 0.00017 -0.00003 0.00014 2.76442 R3 2.06096 0.00006 0.00003 0.00016 0.00019 2.06115 R4 2.73248 0.00019 0.00076 0.00014 0.00090 2.73338 R5 2.05973 -0.00008 0.00001 -0.00036 -0.00034 2.05938 R6 2.55768 -0.00016 -0.00015 -0.00036 -0.00051 2.55717 R7 2.05961 -0.00006 0.00002 -0.00026 -0.00024 2.05937 R8 2.76391 0.00015 0.00020 0.00030 0.00050 2.76441 R9 2.06100 0.00004 0.00003 0.00009 0.00012 2.06112 R10 2.66111 0.00006 0.00002 0.00007 0.00009 2.66120 R11 2.66427 -0.00006 -0.00004 -0.00014 -0.00018 2.66409 R12 2.63249 0.00009 0.00005 0.00010 0.00015 2.63264 R13 2.05554 -0.00001 0.00001 -0.00003 -0.00002 2.05551 R14 2.63721 -0.00006 -0.00000 -0.00008 -0.00008 2.63712 R15 2.05385 0.00002 0.00005 0.00001 0.00006 2.05391 R16 2.64278 0.00011 0.00007 0.00020 0.00026 2.64304 R17 2.05323 0.00001 0.00002 0.00002 0.00004 2.05327 R18 2.62819 0.00013 0.00005 0.00026 0.00031 2.62850 R19 2.05412 -0.00001 0.00001 -0.00001 -0.00000 2.05412 R20 2.05236 0.00002 0.00005 -0.00000 0.00005 2.05241 R21 2.66423 -0.00005 -0.00003 -0.00007 -0.00010 2.66413 R22 2.66136 -0.00007 0.00000 -0.00009 -0.00009 2.66128 R23 2.62848 -0.00002 0.00003 -0.00007 -0.00004 2.62845 R24 2.05232 0.00003 0.00005 0.00003 0.00009 2.05241 R25 2.64305 -0.00004 0.00005 -0.00013 -0.00008 2.64297 R26 2.05413 -0.00001 0.00001 -0.00002 -0.00001 2.05412 R27 2.63721 -0.00006 -0.00000 -0.00000 -0.00001 2.63721 R28 2.05327 -0.00001 0.00001 -0.00003 -0.00002 2.05326 R29 2.63268 -0.00001 0.00004 -0.00011 -0.00008 2.63261 R30 2.05392 -0.00001 0.00004 -0.00006 -0.00001 2.05391 R31 2.05552 -0.00000 0.00001 0.00000 0.00001 2.05553 A1 2.22763 0.00006 -0.00005 0.00060 0.00055 2.22818 A2 2.05141 -0.00006 0.00009 -0.00076 -0.00067 2.05074 A3 2.00414 0.00001 -0.00003 0.00016 0.00012 2.00426 A4 2.16011 -0.00002 0.00008 -0.00109 -0.00097 2.15914 A5 2.09030 0.00030 0.00038 0.00025 0.00066 2.09097 A6 2.02640 0.00001 -0.00013 0.00086 0.00076 2.02716 A7 2.15790 0.00028 0.00024 0.00102 0.00129 2.15919 A8 2.02826 -0.00022 -0.00026 -0.00062 -0.00084 2.02742 A9 2.09058 0.00023 0.00036 -0.00036 0.00003 2.09061 A10 2.22815 0.00001 -0.00009 -0.00005 -0.00014 2.22801 A11 2.05086 -0.00002 0.00012 -0.00000 0.00012 2.05098 A12 2.00418 0.00001 -0.00004 0.00005 0.00001 2.00419 A13 2.07355 0.00005 0.00001 0.00010 0.00011 2.07366 A14 2.15513 -0.00004 -0.00004 -0.00008 -0.00013 2.15501 A15 2.05450 -0.00002 0.00003 -0.00002 0.00002 2.05451 A16 2.11794 0.00004 0.00000 0.00013 0.00013 2.11807 A17 2.07631 -0.00003 0.00001 -0.00019 -0.00018 2.07614 A18 2.08893 -0.00001 -0.00002 0.00006 0.00004 2.08897 A19 2.09611 -0.00001 -0.00002 -0.00004 -0.00006 2.09606 A20 2.08958 0.00003 0.00003 0.00024 0.00027 2.08984 A21 2.09749 -0.00003 -0.00000 -0.00020 -0.00021 2.09729 A22 2.08382 -0.00003 0.00000 -0.00008 -0.00008 2.08374 A23 2.10079 -0.00002 -0.00003 -0.00015 -0.00019 2.10060 A24 2.09857 0.00005 0.00003 0.00024 0.00027 2.09884 A25 2.10298 0.00003 0.00001 0.00009 0.00010 2.10309 A26 2.09356 -0.00000 0.00001 -0.00004 -0.00002 2.09354 A27 2.08663 -0.00002 -0.00003 -0.00005 -0.00007 2.08656 A28 2.11100 -0.00002 -0.00003 -0.00008 -0.00011 2.11089 A29 2.09251 -0.00004 -0.00002 -0.00021 -0.00023 2.09228 A30 2.07967 0.00005 0.00005 0.00028 0.00033 2.08000 A31 2.15527 -0.00006 -0.00005 -0.00017 -0.00022 2.15505 A32 2.07359 0.00004 0.00001 0.00008 0.00009 2.07368 A33 2.05432 0.00002 0.00005 0.00009 0.00013 2.05445 A34 2.11100 -0.00001 -0.00003 -0.00001 -0.00004 2.11096 A35 2.09248 -0.00002 -0.00001 -0.00009 -0.00011 2.09237 A36 2.07968 0.00003 0.00004 0.00011 0.00016 2.07984 A37 2.10313 -0.00000 0.00000 -0.00005 -0.00005 2.10308 A38 2.08644 0.00001 -0.00001 0.00007 0.00005 2.08649 A39 2.09362 -0.00000 0.00001 -0.00002 -0.00001 2.09362 A40 2.08367 -0.00000 0.00001 0.00005 0.00006 2.08373 A41 2.09872 0.00002 0.00002 0.00008 0.00010 2.09882 A42 2.10079 -0.00002 -0.00003 -0.00012 -0.00015 2.10063 A43 2.09608 0.00001 -0.00002 0.00002 0.00000 2.09608 A44 2.09748 -0.00002 -0.00000 -0.00017 -0.00017 2.09731 A45 2.08963 0.00001 0.00002 0.00015 0.00017 2.08980 A46 2.11815 -0.00001 -0.00001 -0.00009 -0.00010 2.11805 A47 2.07632 -0.00002 0.00001 -0.00023 -0.00022 2.07610 A48 2.08871 0.00003 -0.00000 0.00032 0.00032 2.08903 D1 -3.06645 -0.00143 -0.00210 -0.00114 -0.00323 -3.06968 D2 -0.05077 0.00138 0.00226 -0.00087 0.00138 -0.04939 D3 0.07904 -0.00146 -0.00206 -0.00233 -0.00439 0.07465 D4 3.09472 0.00135 0.00230 -0.00207 0.00022 3.09495 D5 -0.05667 -0.00001 -0.00144 0.00773 0.00629 -0.05038 D6 3.08336 -0.00000 -0.00146 0.00811 0.00665 3.09000 D7 3.08112 0.00002 -0.00148 0.00890 0.00742 3.08854 D8 -0.06204 0.00003 -0.00150 0.00927 0.00777 -0.05427 D9 2.72271 0.00544 -0.00000 0.00000 0.00000 2.72272 D10 -0.29652 0.00267 -0.00428 -0.00036 -0.00465 -0.30117 D11 -0.29719 0.00271 -0.00423 -0.00022 -0.00445 -0.30164 D12 2.96676 -0.00006 -0.00851 -0.00058 -0.00910 2.95766 D13 -3.06519 -0.00147 -0.00219 -0.00225 -0.00444 -3.06963 D14 0.07861 -0.00145 -0.00202 -0.00181 -0.00383 0.07479 D15 -0.05011 0.00136 0.00222 -0.00189 0.00032 -0.04979 D16 3.09370 0.00138 0.00238 -0.00145 0.00093 3.09463 D17 3.08454 0.00001 -0.00146 0.00265 0.00119 3.08573 D18 -0.05599 0.00002 -0.00140 0.00287 0.00147 -0.05452 D19 -0.05921 -0.00001 -0.00162 0.00221 0.00059 -0.05863 D20 3.08343 -0.00000 -0.00156 0.00243 0.00087 3.08431 D21 -3.13783 0.00004 0.00023 0.00149 0.00171 -3.13612 D22 0.00325 -0.00001 0.00006 -0.00032 -0.00026 0.00299 D23 0.00276 0.00003 0.00017 0.00127 0.00145 0.00421 D24 -3.13934 -0.00001 0.00001 -0.00053 -0.00052 -3.13986 D25 3.13603 0.00003 -0.00005 0.00143 0.00139 3.13742 D26 -0.00995 -0.00001 -0.00031 -0.00005 -0.00036 -0.01031 D27 -0.00452 0.00004 0.00001 0.00166 0.00167 -0.00285 D28 3.13269 -0.00000 -0.00025 0.00017 -0.00008 3.13261 D29 0.00067 -0.00007 -0.00022 -0.00300 -0.00323 -0.00255 D30 3.14139 -0.00002 -0.00008 -0.00067 -0.00075 3.14063 D31 -3.14040 -0.00003 -0.00006 -0.00118 -0.00124 3.14154 D32 0.00031 0.00002 0.00009 0.00114 0.00123 0.00154 D33 -0.00244 0.00004 0.00009 0.00177 0.00186 -0.00058 D34 -3.14148 0.00003 0.00011 0.00146 0.00157 -3.13991 D35 3.14004 -0.00001 -0.00006 -0.00056 -0.00062 3.13942 D36 0.00099 -0.00002 -0.00004 -0.00087 -0.00091 0.00008 D37 0.00069 0.00002 0.00009 0.00113 0.00122 0.00191 D38 -3.13710 -0.00002 0.00003 -0.00108 -0.00105 -3.13815 D39 3.13974 0.00004 0.00007 0.00144 0.00151 3.14125 D40 0.00195 -0.00001 0.00001 -0.00077 -0.00076 0.00119 D41 0.00286 -0.00006 -0.00014 -0.00287 -0.00302 -0.00016 D42 -3.13438 -0.00002 0.00012 -0.00140 -0.00128 -3.13566 D43 3.14067 -0.00002 -0.00008 -0.00067 -0.00075 3.13991 D44 0.00343 0.00002 0.00018 0.00080 0.00098 0.00441 D45 3.13765 -0.00002 -0.00016 -0.00032 -0.00048 3.13716 D46 -0.01074 0.00001 -0.00027 0.00165 0.00138 -0.00935 D47 -0.00240 -0.00002 -0.00014 -0.00070 -0.00084 -0.00323 D48 3.13241 0.00000 -0.00025 0.00128 0.00103 3.13344 D49 -3.13495 -0.00004 0.00003 -0.00232 -0.00228 -3.13724 D50 0.00269 0.00001 0.00010 0.00024 0.00034 0.00303 D51 0.00516 -0.00003 0.00001 -0.00196 -0.00195 0.00322 D52 -3.14038 0.00001 0.00008 0.00059 0.00067 -3.13971 D53 -0.00200 0.00007 0.00019 0.00311 0.00331 0.00130 D54 3.13927 0.00002 0.00001 0.00127 0.00128 3.14055 D55 -3.13685 0.00005 0.00030 0.00116 0.00145 -3.13540 D56 0.00441 -0.00000 0.00012 -0.00068 -0.00057 0.00385 D57 0.00373 -0.00006 -0.00011 -0.00286 -0.00297 0.00075 D58 -3.14120 -0.00002 -0.00008 -0.00123 -0.00131 3.14067 D59 -3.13754 -0.00001 0.00007 -0.00101 -0.00094 -3.13848 D60 0.00072 0.00002 0.00010 0.00062 0.00072 0.00143 D61 -0.00099 0.00001 -0.00001 0.00022 0.00021 -0.00078 D62 3.13843 0.00004 0.00005 0.00166 0.00171 3.14014 D63 -3.13924 -0.00003 -0.00004 -0.00141 -0.00145 -3.14069 D64 0.00018 0.00000 0.00002 0.00002 0.00004 0.00023 D65 -0.00353 0.00004 0.00006 0.00221 0.00227 -0.00126 D66 -3.14114 -0.00001 -0.00001 -0.00036 -0.00037 -3.14151 D67 3.14022 0.00001 -0.00000 0.00079 0.00079 3.14101 D68 0.00261 -0.00004 -0.00007 -0.00178 -0.00185 0.00075 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.025023 0.001800 NO RMS Displacement 0.006159 0.001200 NO Predicted change in Energy=-3.509450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395157 -0.677729 0.112203 2 6 0 0.363833 0.188520 0.822625 3 6 0 1.573286 -0.189297 1.520247 4 6 0 2.566390 0.677765 1.825355 5 6 0 3.854588 0.377242 2.450012 6 6 0 4.784963 1.420218 2.622518 7 6 0 6.029753 1.192286 3.205072 8 6 0 6.377099 -0.089127 3.634918 9 6 0 5.464937 -1.137336 3.475535 10 6 0 4.222820 -0.909678 2.892409 11 1 0 3.528871 -1.738128 2.784259 12 1 0 5.724767 -2.138419 3.810022 13 1 0 7.346189 -0.271356 4.091244 14 1 0 6.728128 2.016480 3.324611 15 1 0 4.521055 2.421647 2.289876 16 1 0 2.406892 1.730306 1.587981 17 6 0 -1.580696 -0.377148 -0.690380 18 6 0 -2.147783 0.909864 -0.788050 19 6 0 -3.274111 1.137668 -1.571718 20 6 0 -3.869757 0.089174 -2.280195 21 6 0 -3.324233 -1.192445 -2.194094 22 6 0 -2.196097 -1.420211 -1.409111 23 1 0 -1.776304 -2.421745 -1.346785 24 1 0 -3.777727 -2.016767 -2.738293 25 1 0 -4.750027 0.271428 -2.890498 26 1 0 -3.693101 2.138980 -1.629859 27 1 0 -1.706185 1.738616 -0.242388 28 1 0 -0.107552 -1.729716 0.128398 29 1 0 0.136689 1.254074 0.797751 30 1 0 1.710811 -1.255167 1.700837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353201 0.000000 3 C 2.468992 1.446444 0.000000 4 C 3.680083 2.469025 1.353198 0.000000 5 C 4.963733 3.856083 2.527799 1.462862 0.000000 6 C 6.126721 4.929817 3.757714 2.471594 1.408246 7 C 7.371720 6.227861 4.960595 3.763407 2.442489 8 C 7.656332 6.644204 5.249618 4.287673 2.825697 9 C 6.772293 5.900601 4.457228 3.797271 2.436980 10 C 5.395281 4.514624 3.069497 2.530285 1.409778 11 H 4.864394 4.192547 2.796590 2.771715 2.166242 12 H 7.298010 6.563445 5.126104 4.673879 3.416980 13 H 8.713572 7.723254 6.320061 5.374157 3.912237 14 H 8.265562 7.078533 5.890126 4.621687 3.421879 15 H 6.206249 4.941880 4.012318 2.660379 2.156249 16 H 3.978446 2.671509 2.093887 1.090700 2.160949 17 C 1.462871 2.527915 3.856133 4.963878 6.322458 18 C 2.530337 3.069662 4.514726 5.395108 6.840847 19 C 3.797319 4.457397 5.900706 6.772227 8.220152 20 C 4.287721 5.249823 6.644367 7.656759 9.062193 21 C 3.763433 4.960796 6.228028 7.372455 8.692935 22 C 2.471651 3.757912 4.929963 6.127361 7.398274 23 H 2.660415 4.012482 4.942009 6.207127 7.345539 24 H 4.621702 5.890326 7.078711 8.266511 9.534255 25 H 5.374198 6.320263 7.723421 8.714031 10.127766 26 H 4.673869 5.126175 6.563449 7.297593 8.758805 27 H 2.771867 2.796788 4.192691 4.863729 6.326496 28 H 1.090714 2.093749 2.671208 3.978139 5.052496 29 H 2.117711 1.089779 2.160817 2.700287 4.161920 30 H 2.700425 2.160981 1.089773 2.117486 2.796748 6 7 8 9 10 6 C 0.000000 7 C 1.393134 0.000000 8 C 2.416189 1.395505 0.000000 9 C 2.780483 2.412323 1.398636 0.000000 10 C 2.411900 2.789447 2.421888 1.390942 0.000000 11 H 3.402805 3.875412 3.399298 2.141767 1.086090 12 H 3.867466 3.398908 2.157729 1.086996 2.146547 13 H 3.402713 2.158831 1.086544 2.160585 3.405891 14 H 2.150430 1.086882 2.157102 3.400732 3.876308 15 H 1.087731 2.150600 3.399709 3.868212 3.398487 16 H 2.611828 4.003694 4.823155 4.597594 3.459572 17 C 7.397800 8.692330 9.061879 8.220321 6.841108 18 C 7.743088 9.104773 9.655788 8.962293 7.578991 19 C 9.089561 10.458612 11.034488 10.345113 8.962367 20 C 10.035560 11.371249 11.832937 11.034911 9.656259 21 C 9.786973 11.060515 11.371479 10.459314 9.105520 22 C 8.547355 9.786747 10.035621 9.090172 7.743785 23 H 8.577079 9.732171 9.835469 8.794320 7.499774 24 H 10.671028 11.908328 12.143068 11.171925 9.845771 25 H 11.073803 12.418036 12.904417 12.118436 10.740066 26 H 9.511934 10.899847 11.579777 10.984942 9.612857 27 H 7.102399 8.486942 9.149515 8.574325 7.210653 28 H 6.330832 7.461268 7.552344 6.527394 5.202340 29 H 4.996382 6.366099 6.985443 6.424920 5.076011 30 H 4.178229 5.187099 5.184067 4.154142 2.801677 11 12 13 14 15 11 H 0.000000 12 H 2.456498 0.000000 13 H 4.293198 2.488778 0.000000 14 H 4.962288 4.301806 2.490766 0.000000 15 H 4.304947 4.955196 4.298671 2.471034 0.000000 16 H 3.836658 5.559927 5.888092 4.665926 2.332444 17 C 6.327168 8.759308 10.127408 9.533423 7.344831 18 C 7.210940 9.613082 10.739567 9.844815 7.498835 19 C 8.574689 10.985248 12.117972 11.170995 8.793469 20 C 9.150269 11.580492 12.904366 12.142632 9.835227 21 C 8.488039 10.900857 12.418204 11.908118 9.732225 22 C 7.103568 9.512899 11.073797 10.670556 8.576858 23 H 6.758531 9.107085 10.835876 10.669824 8.737304 24 H 9.163110 11.540911 13.169303 12.782757 10.670135 25 H 10.236275 12.665924 13.977045 13.168935 10.835713 26 H 9.309848 11.686944 12.665175 11.539662 9.105854 27 H 6.975252 9.309805 10.235518 9.161786 6.757026 28 H 4.503026 6.909221 8.566750 8.424742 6.582538 29 H 4.940282 7.197875 8.071612 7.100236 4.776225 30 H 2.170805 4.619593 6.199952 6.205947 4.665125 16 17 18 19 20 16 H 0.000000 17 C 5.053033 0.000000 18 C 5.202280 1.409797 0.000000 19 C 6.527534 2.437022 1.390914 0.000000 20 C 7.553305 2.825733 2.421822 1.398598 0.000000 21 C 7.462732 2.442496 2.789390 2.412322 1.395549 22 C 6.332126 1.408287 2.411908 2.780522 2.416231 23 H 6.584186 2.156272 3.398500 3.868261 3.399781 24 H 8.426548 3.421877 3.876252 3.400734 2.157153 25 H 8.567765 3.912267 3.405813 2.160529 1.086537 26 H 6.908793 3.416983 2.146479 1.086995 2.157741 27 H 4.501969 2.166310 1.086087 2.141645 3.399170 28 H 4.519354 2.161016 3.459741 4.597758 4.823263 29 H 2.450527 2.797290 2.802153 4.154694 5.184819 30 H 3.067623 4.162074 5.076482 6.425319 6.985600 21 22 23 24 25 21 C 0.000000 22 C 1.393115 0.000000 23 H 2.150627 1.087741 0.000000 24 H 1.086883 2.150386 2.471031 0.000000 25 H 2.158886 3.402751 4.298751 2.490857 0.000000 26 H 3.398944 3.867504 4.955245 4.301862 2.488786 27 H 3.875352 3.402858 4.305022 4.962230 4.293030 28 H 4.003707 2.611847 2.332339 4.665887 5.888199 29 H 5.187926 4.178987 4.665858 6.206824 6.200707 30 H 6.366011 4.996293 4.775865 7.099997 8.071758 26 27 28 29 30 26 H 0.000000 27 H 2.456257 0.000000 28 H 5.560075 3.836983 0.000000 29 H 4.619917 2.170911 3.067685 0.000000 30 H 7.198335 4.941125 2.450348 3.096727 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4819925 0.1449733 0.1380587 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5749493883 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000302 0.000049 -0.000563 Rot= 1.000000 0.000116 0.000016 0.000065 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.115035786 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002723832 -0.001014436 0.004195426 2 6 0.003042597 0.002069165 -0.004026383 3 6 0.002001988 -0.002048098 -0.004666754 4 6 -0.002290591 0.001006733 0.004501278 5 6 0.000030378 0.000032945 -0.000001427 6 6 0.000002992 -0.000010656 -0.000042119 7 6 -0.000016971 -0.000011772 0.000059736 8 6 -0.000024133 -0.000009822 0.000010875 9 6 0.000026239 0.000006848 -0.000043453 10 6 0.000016969 0.000002753 0.000037810 11 1 0.000004285 -0.000002323 0.000003672 12 1 -0.000010262 0.000003196 0.000001841 13 1 -0.000001409 -0.000001370 -0.000008845 14 1 0.000001136 -0.000000516 -0.000016397 15 1 0.000001395 0.000000548 -0.000000667 16 1 -0.000002183 0.000005839 -0.000002021 17 6 -0.000035773 -0.000035896 -0.000012223 18 6 0.000041935 0.000011423 -0.000047343 19 6 -0.000032904 -0.000014757 0.000047227 20 6 0.000028572 -0.000026821 -0.000018895 21 6 -0.000018906 0.000046864 -0.000025276 22 6 0.000009372 0.000012893 0.000061435 23 1 0.000000474 0.000007335 -0.000015009 24 1 -0.000000624 0.000001036 0.000002532 25 1 0.000001514 -0.000005511 -0.000004018 26 1 -0.000000961 -0.000004876 0.000002769 27 1 0.000004837 -0.000006811 0.000003818 28 1 -0.000026957 -0.000005177 0.000009224 29 1 -0.000018327 0.000019753 -0.000006578 30 1 -0.000010848 -0.000028488 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666754 RMS 0.001117237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005375100 RMS 0.000632030 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 14 out of 31 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= -3.01D-06 DEPred=-3.51D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.9424D+00 6.7548D-02 Trust test= 8.58D-01 RLast= 2.25D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00136 0.00149 0.01512 0.01607 0.01632 Eigenvalues --- 0.01750 0.01753 0.01760 0.01764 0.01765 Eigenvalues --- 0.01774 0.01824 0.01935 0.01956 0.02080 Eigenvalues --- 0.02113 0.02299 0.02402 0.02416 0.02571 Eigenvalues --- 0.02636 0.02663 0.02713 0.02779 0.02792 Eigenvalues --- 0.03168 0.11173 0.12031 0.13126 0.14082 Eigenvalues --- 0.15281 0.15376 0.15804 0.15966 0.15997 Eigenvalues --- 0.16001 0.16002 0.16022 0.16067 0.16121 Eigenvalues --- 0.16591 0.17346 0.20454 0.21499 0.21970 Eigenvalues --- 0.22007 0.22092 0.22308 0.22884 0.23647 Eigenvalues --- 0.25072 0.26625 0.31284 0.32635 0.33591 Eigenvalues --- 0.34429 0.34792 0.34800 0.34810 0.34812 Eigenvalues --- 0.34814 0.34816 0.34818 0.34823 0.34832 Eigenvalues --- 0.34862 0.35153 0.35244 0.35473 0.35967 Eigenvalues --- 0.38281 0.38342 0.39577 0.40411 0.41790 Eigenvalues --- 0.41920 0.42028 0.42338 0.43387 0.43880 Eigenvalues --- 0.49642 0.62918 0.645671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.39852479D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81876 0.18124 Iteration 1 RMS(Cart)= 0.00142317 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55718 0.00000 0.00004 -0.00005 -0.00001 2.55717 R2 2.76442 0.00000 -0.00003 0.00006 0.00004 2.76446 R3 2.06115 -0.00000 -0.00003 0.00003 -0.00000 2.06115 R4 2.73338 -0.00003 -0.00016 0.00007 -0.00010 2.73328 R5 2.05938 0.00002 0.00006 0.00000 0.00006 2.05945 R6 2.55717 0.00001 0.00009 -0.00008 0.00001 2.55719 R7 2.05937 0.00003 0.00004 0.00003 0.00007 2.05944 R8 2.76441 0.00003 -0.00009 0.00017 0.00008 2.76449 R9 2.06112 0.00001 -0.00002 0.00005 0.00003 2.06115 R10 2.66120 -0.00002 -0.00002 -0.00002 -0.00004 2.66116 R11 2.66409 0.00001 0.00003 0.00000 0.00004 2.66413 R12 2.63264 0.00000 -0.00003 0.00006 0.00003 2.63268 R13 2.05551 0.00000 0.00000 -0.00000 0.00000 2.05551 R14 2.63712 -0.00001 0.00002 -0.00005 -0.00003 2.63709 R15 2.05391 -0.00000 -0.00001 0.00001 -0.00000 2.05391 R16 2.64304 -0.00003 -0.00005 0.00000 -0.00005 2.64299 R17 2.05327 -0.00000 -0.00001 -0.00000 -0.00001 2.05326 R18 2.62850 -0.00002 -0.00006 0.00001 -0.00005 2.62845 R19 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R20 2.05241 -0.00000 -0.00001 0.00001 0.00000 2.05242 R21 2.66413 -0.00002 0.00002 -0.00004 -0.00002 2.66411 R22 2.66128 -0.00003 0.00002 -0.00012 -0.00010 2.66118 R23 2.62845 -0.00000 0.00001 -0.00001 -0.00001 2.62844 R24 2.05241 -0.00000 -0.00002 0.00001 -0.00000 2.05241 R25 2.64297 -0.00000 0.00001 -0.00001 0.00001 2.64297 R26 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R27 2.63721 -0.00004 0.00000 -0.00012 -0.00012 2.63709 R28 2.05326 0.00000 0.00000 -0.00000 0.00000 2.05326 R29 2.63261 0.00002 0.00001 0.00004 0.00005 2.63266 R30 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05391 R31 2.05553 -0.00001 -0.00000 -0.00002 -0.00002 2.05551 A1 2.22818 -0.00001 -0.00010 0.00000 -0.00010 2.22808 A2 2.05074 0.00002 0.00012 0.00005 0.00017 2.05090 A3 2.00426 -0.00001 -0.00002 -0.00005 -0.00007 2.00420 A4 2.15914 0.00010 0.00018 -0.00001 0.00017 2.15931 A5 2.09097 0.00024 -0.00012 -0.00008 -0.00020 2.09077 A6 2.02716 -0.00008 -0.00014 0.00014 0.00000 2.02716 A7 2.15919 0.00007 -0.00023 0.00017 -0.00006 2.15913 A8 2.02742 -0.00009 0.00015 -0.00021 -0.00005 2.02737 A9 2.09061 0.00029 -0.00001 0.00014 0.00013 2.09074 A10 2.22801 0.00003 0.00002 0.00012 0.00014 2.22815 A11 2.05098 -0.00002 -0.00002 -0.00007 -0.00009 2.05089 A12 2.00419 -0.00001 -0.00000 -0.00005 -0.00005 2.00414 A13 2.07366 0.00001 -0.00002 0.00009 0.00007 2.07373 A14 2.15501 0.00000 0.00002 -0.00005 -0.00003 2.15498 A15 2.05451 -0.00001 -0.00000 -0.00003 -0.00004 2.05448 A16 2.11807 -0.00001 -0.00002 0.00000 -0.00002 2.11805 A17 2.07614 0.00001 0.00003 -0.00000 0.00003 2.07617 A18 2.08897 0.00000 -0.00001 -0.00000 -0.00001 2.08896 A19 2.09606 0.00001 0.00001 0.00003 0.00004 2.09609 A20 2.08984 -0.00001 -0.00005 -0.00003 -0.00008 2.08977 A21 2.09729 0.00000 0.00004 0.00000 0.00004 2.09733 A22 2.08374 -0.00000 0.00001 -0.00003 -0.00002 2.08373 A23 2.10060 0.00000 0.00003 -0.00001 0.00002 2.10062 A24 2.09884 -0.00000 -0.00005 0.00004 -0.00001 2.09883 A25 2.10309 -0.00000 -0.00002 0.00001 -0.00001 2.10308 A26 2.09354 0.00001 0.00000 0.00004 0.00004 2.09358 A27 2.08656 -0.00001 0.00001 -0.00005 -0.00004 2.08652 A28 2.11089 0.00001 0.00002 0.00002 0.00005 2.11094 A29 2.09228 0.00000 0.00004 -0.00005 -0.00001 2.09227 A30 2.08000 -0.00001 -0.00006 0.00003 -0.00003 2.07996 A31 2.15505 -0.00002 0.00004 -0.00015 -0.00011 2.15494 A32 2.07368 0.00002 -0.00002 0.00013 0.00011 2.07379 A33 2.05445 0.00000 -0.00002 0.00003 0.00000 2.05446 A34 2.11096 -0.00000 0.00001 -0.00001 -0.00000 2.11096 A35 2.09237 -0.00001 0.00002 -0.00010 -0.00008 2.09229 A36 2.07984 0.00001 -0.00003 0.00011 0.00008 2.07992 A37 2.10308 -0.00000 0.00001 -0.00001 0.00000 2.10308 A38 2.08649 0.00000 -0.00001 0.00002 0.00001 2.08650 A39 2.09362 -0.00000 0.00000 -0.00001 -0.00001 2.09361 A40 2.08373 -0.00000 -0.00001 -0.00001 -0.00002 2.08372 A41 2.09882 0.00001 -0.00002 0.00005 0.00003 2.09885 A42 2.10063 -0.00000 0.00003 -0.00004 -0.00002 2.10062 A43 2.09608 0.00000 -0.00000 0.00002 0.00002 2.09611 A44 2.09731 -0.00000 0.00003 -0.00003 0.00000 2.09731 A45 2.08980 -0.00000 -0.00003 0.00000 -0.00003 2.08977 A46 2.11805 -0.00000 0.00002 -0.00003 -0.00001 2.11805 A47 2.07610 0.00001 0.00004 0.00002 0.00006 2.07616 A48 2.08903 -0.00001 -0.00006 0.00000 -0.00005 2.08898 D1 -3.06968 -0.00135 0.00059 -0.00042 0.00017 -3.06951 D2 -0.04939 0.00136 -0.00025 0.00017 -0.00008 -0.04947 D3 0.07465 -0.00134 0.00079 -0.00041 0.00038 0.07503 D4 3.09495 0.00137 -0.00004 0.00017 0.00013 3.09507 D5 -0.05038 0.00000 -0.00114 -0.00090 -0.00204 -0.05242 D6 3.09000 -0.00000 -0.00121 -0.00092 -0.00212 3.08788 D7 3.08854 -0.00001 -0.00134 -0.00090 -0.00225 3.08629 D8 -0.05427 -0.00001 -0.00141 -0.00092 -0.00233 -0.05660 D9 2.72272 0.00538 -0.00000 0.00000 -0.00000 2.72271 D10 -0.30117 0.00273 0.00084 -0.00100 -0.00016 -0.30133 D11 -0.30164 0.00274 0.00081 -0.00054 0.00026 -0.30138 D12 2.95766 0.00009 0.00165 -0.00155 0.00010 2.95776 D13 -3.06963 -0.00135 0.00080 -0.00070 0.00010 -3.06953 D14 0.07479 -0.00136 0.00069 -0.00078 -0.00008 0.07471 D15 -0.04979 0.00136 -0.00006 0.00031 0.00026 -0.04953 D16 3.09463 0.00136 -0.00017 0.00024 0.00007 3.09470 D17 3.08573 -0.00000 -0.00022 0.00012 -0.00009 3.08564 D18 -0.05452 -0.00000 -0.00027 0.00012 -0.00015 -0.05467 D19 -0.05863 0.00000 -0.00011 0.00019 0.00008 -0.05854 D20 3.08431 0.00000 -0.00016 0.00019 0.00003 3.08433 D21 -3.13612 -0.00001 -0.00031 -0.00022 -0.00053 -3.13665 D22 0.00299 -0.00000 0.00005 -0.00020 -0.00016 0.00284 D23 0.00421 -0.00001 -0.00026 -0.00022 -0.00048 0.00373 D24 -3.13986 -0.00000 0.00009 -0.00020 -0.00010 -3.13997 D25 3.13742 -0.00001 -0.00025 0.00008 -0.00017 3.13725 D26 -0.01031 0.00000 0.00007 0.00008 0.00014 -0.01017 D27 -0.00285 -0.00001 -0.00030 0.00008 -0.00022 -0.00307 D28 3.13261 0.00000 0.00001 0.00007 0.00009 3.13270 D29 -0.00255 0.00002 0.00058 0.00012 0.00070 -0.00185 D30 3.14063 -0.00000 0.00014 -0.00024 -0.00011 3.14053 D31 3.14154 0.00001 0.00023 0.00010 0.00032 -3.14133 D32 0.00154 -0.00001 -0.00022 -0.00026 -0.00049 0.00105 D33 -0.00058 -0.00001 -0.00034 0.00013 -0.00021 -0.00079 D34 -3.13991 -0.00001 -0.00028 -0.00035 -0.00064 -3.14055 D35 3.13942 0.00001 0.00011 0.00049 0.00060 3.14002 D36 0.00008 0.00000 0.00017 0.00001 0.00018 0.00026 D37 0.00191 -0.00001 -0.00022 -0.00026 -0.00049 0.00143 D38 -3.13815 0.00000 0.00019 -0.00018 0.00001 -3.13813 D39 3.14125 -0.00000 -0.00027 0.00021 -0.00006 3.14119 D40 0.00119 0.00001 0.00014 0.00030 0.00044 0.00163 D41 -0.00016 0.00002 0.00055 0.00016 0.00071 0.00055 D42 -3.13566 0.00001 0.00023 0.00017 0.00040 -3.13526 D43 3.13991 0.00000 0.00014 0.00007 0.00021 3.14012 D44 0.00441 -0.00000 -0.00018 0.00008 -0.00010 0.00431 D45 3.13716 0.00001 0.00009 0.00027 0.00036 3.13752 D46 -0.00935 -0.00001 -0.00025 -0.00026 -0.00051 -0.00986 D47 -0.00323 0.00001 0.00015 0.00029 0.00044 -0.00279 D48 3.13344 -0.00000 -0.00019 -0.00024 -0.00043 3.13301 D49 -3.13724 0.00001 0.00041 0.00006 0.00047 -3.13677 D50 0.00303 -0.00001 -0.00006 -0.00022 -0.00028 0.00275 D51 0.00322 0.00001 0.00035 0.00004 0.00039 0.00361 D52 -3.13971 -0.00001 -0.00012 -0.00024 -0.00036 -3.14006 D53 0.00130 -0.00003 -0.00060 -0.00041 -0.00101 0.00029 D54 3.14055 -0.00001 -0.00023 -0.00029 -0.00052 3.14003 D55 -3.13540 -0.00001 -0.00026 0.00011 -0.00015 -3.13555 D56 0.00385 0.00000 0.00010 0.00024 0.00034 0.00419 D57 0.00075 0.00002 0.00054 0.00020 0.00074 0.00149 D58 3.14067 0.00001 0.00024 0.00033 0.00057 3.14124 D59 -3.13848 0.00000 0.00017 0.00007 0.00024 -3.13824 D60 0.00143 -0.00000 -0.00013 0.00020 0.00007 0.00150 D61 -0.00078 0.00000 -0.00004 0.00012 0.00009 -0.00069 D62 3.14014 -0.00000 -0.00031 0.00019 -0.00012 3.14002 D63 -3.14069 0.00001 0.00026 -0.00000 0.00026 -3.14043 D64 0.00023 0.00000 -0.00001 0.00006 0.00006 0.00028 D65 -0.00126 -0.00001 -0.00041 -0.00024 -0.00066 -0.00191 D66 -3.14151 0.00000 0.00007 0.00003 0.00010 -3.14141 D67 3.14101 -0.00001 -0.00014 -0.00031 -0.00045 3.14055 D68 0.00075 0.00001 0.00034 -0.00004 0.00030 0.00105 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005500 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-1.339886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395708 -0.678234 0.112960 2 6 0 0.363788 0.188140 0.822677 3 6 0 1.573052 -0.189558 1.520584 4 6 0 2.566477 0.677427 1.824897 5 6 0 3.854718 0.377179 2.449691 6 6 0 4.785420 1.420014 2.621117 7 6 0 6.029971 1.192335 3.204321 8 6 0 6.377063 -0.088799 3.635144 9 6 0 5.464800 -1.136973 3.476322 10 6 0 4.222633 -0.909428 2.893320 11 1 0 3.528467 -1.737802 2.785960 12 1 0 5.724372 -2.137863 3.811561 13 1 0 7.346183 -0.270932 4.091431 14 1 0 6.728618 2.016438 3.322883 15 1 0 4.521866 2.421197 2.287452 16 1 0 2.407285 1.729792 1.586481 17 6 0 -1.581007 -0.377446 -0.689932 18 6 0 -2.148446 0.909467 -0.786681 19 6 0 -3.274744 1.137546 -1.570305 20 6 0 -3.869290 0.089663 -2.280615 21 6 0 -3.323225 -1.191737 -2.195674 22 6 0 -2.195677 -1.419989 -1.409940 23 1 0 -1.775447 -2.421393 -1.348649 24 1 0 -3.775910 -2.015620 -2.741203 25 1 0 -4.749232 0.272199 -2.891307 26 1 0 -3.694310 2.138672 -1.627351 27 1 0 -1.707569 1.737705 -0.239659 28 1 0 -0.109036 -1.730461 0.130139 29 1 0 0.137204 1.253820 0.796671 30 1 0 1.710023 -1.255360 1.702209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353195 0.000000 3 C 2.469054 1.446392 0.000000 4 C 3.680093 2.468944 1.353204 0.000000 5 C 4.963903 3.856100 2.527930 1.462903 0.000000 6 C 6.126792 4.929780 3.757819 2.471661 1.408225 7 C 7.371899 6.227862 4.960718 3.763474 2.442472 8 C 7.656607 6.644256 5.249766 4.287735 2.825714 9 C 6.772606 5.900685 4.457377 3.797306 2.437004 10 C 5.395640 4.514743 3.069674 2.530315 1.409796 11 H 4.864849 4.192723 2.796763 2.771714 2.166255 12 H 7.298325 6.563504 5.126200 4.673863 3.416977 13 H 8.713840 7.723299 6.320199 5.374212 3.912248 14 H 8.265645 7.078472 5.890209 4.621725 3.421833 15 H 6.206240 4.941833 4.012434 2.660496 2.156251 16 H 3.978269 2.671323 2.093846 1.090714 2.160963 17 C 1.462889 2.527865 3.856135 4.963743 6.322484 18 C 2.530265 3.069473 4.514519 5.394875 6.840718 19 C 3.797274 4.457202 5.900502 6.771924 8.219961 20 C 4.287731 5.249673 6.644258 7.656356 9.061940 21 C 3.763487 4.960703 6.228039 7.372066 8.692743 22 C 2.471702 3.757860 4.930035 6.127106 7.398232 23 H 2.660561 4.012561 4.942270 6.206962 7.345621 24 H 4.621755 5.890238 7.078752 8.266054 9.534011 25 H 5.374208 6.320104 7.723294 8.713574 10.127450 26 H 4.673802 5.125951 6.563174 7.297308 8.758594 27 H 2.771657 2.796467 4.192287 4.863542 6.326348 28 H 1.090714 2.093848 2.671543 3.978504 5.053099 29 H 2.117615 1.089812 2.160798 2.700156 4.161837 30 H 2.700535 2.160930 1.089809 2.117601 2.797075 6 7 8 9 10 6 C 0.000000 7 C 1.393152 0.000000 8 C 2.416216 1.395488 0.000000 9 C 2.780489 2.412276 1.398613 0.000000 10 C 2.411872 2.789373 2.421839 1.390915 0.000000 11 H 3.402779 3.875339 3.399239 2.141724 1.086092 12 H 3.867464 3.398875 2.157728 1.086988 2.146494 13 H 3.402739 2.158826 1.086538 2.160553 3.405835 14 H 2.150400 1.086882 2.157110 3.400703 3.876233 15 H 1.087731 2.150612 3.399722 3.868218 3.398482 16 H 2.611888 4.003763 4.823218 4.597634 3.459596 17 C 7.397655 8.692319 9.062036 8.220581 6.841414 18 C 7.742883 9.104648 9.655744 8.962289 7.579014 19 C 9.089227 10.458383 11.034401 10.345120 8.962406 20 C 10.034979 11.370830 11.832827 11.035044 9.656449 21 C 9.786360 11.060110 11.371478 10.459633 9.105907 22 C 8.546973 9.786568 10.035776 9.090575 7.744251 23 H 8.576737 9.732067 9.835782 8.794956 7.500487 24 H 10.670259 11.907793 12.143035 11.172303 9.846229 25 H 11.073115 12.417510 12.904237 12.118536 10.740229 26 H 9.511665 10.899645 11.579639 10.984836 9.612772 27 H 7.102385 8.486928 9.149398 8.574098 7.210421 28 H 6.331363 7.461953 7.553118 6.528156 5.203136 29 H 4.996212 6.365945 6.985370 6.424928 5.076053 30 H 4.178527 5.187437 5.184435 4.154497 2.802075 11 12 13 14 15 11 H 0.000000 12 H 2.456401 0.000000 13 H 4.293125 2.488781 0.000000 14 H 4.962215 4.301806 2.490806 0.000000 15 H 4.304953 4.955195 4.298682 2.470972 0.000000 16 H 3.836666 5.559929 5.888157 4.665960 2.332563 17 C 6.327648 8.759628 10.127562 9.533271 7.344541 18 C 7.211043 9.613081 10.739521 9.844602 7.498579 19 C 8.574867 10.985303 12.117886 11.170631 8.793018 20 C 9.150771 11.580796 12.904256 12.141965 9.834367 21 C 8.488849 10.901424 12.418206 11.907410 9.731247 22 C 7.104393 9.513495 11.073956 10.670130 8.576176 23 H 6.759719 9.107988 10.836194 10.669428 8.736593 24 H 9.164095 11.541622 13.169275 12.781853 10.668917 25 H 10.236785 12.666224 13.976863 13.168127 10.834712 26 H 9.309827 11.686834 12.665037 11.539376 9.105551 27 H 6.974926 9.309466 10.235399 9.161804 6.757167 28 H 4.503873 6.909957 8.567518 8.425342 6.582971 29 H 4.940419 7.197883 8.071536 7.100005 4.776029 30 H 2.171176 4.619868 6.200305 6.206251 4.665409 16 17 18 19 20 16 H 0.000000 17 C 5.052622 0.000000 18 C 5.201877 1.409784 0.000000 19 C 6.526983 2.437006 1.390911 0.000000 20 C 7.552473 2.825721 2.421822 1.398601 0.000000 21 C 7.461821 2.442468 2.789341 2.412259 1.395488 22 C 6.331423 1.408235 2.411855 2.780483 2.416217 23 H 6.583508 2.156254 3.398465 3.868212 3.399726 24 H 8.425489 3.421831 3.876200 3.400680 2.157099 25 H 8.566849 3.912254 3.405825 2.160552 1.086537 26 H 6.908355 3.416965 2.146478 1.086988 2.157732 27 H 4.501874 2.166247 1.086087 2.141693 3.399203 28 H 4.519530 2.160987 3.459620 4.597682 4.823286 29 H 2.450228 2.797011 2.801746 4.154213 5.184298 30 H 3.067687 4.162206 5.076301 6.425204 6.985750 21 22 23 24 25 21 C 0.000000 22 C 1.393141 0.000000 23 H 2.150609 1.087731 0.000000 24 H 1.086880 2.150390 2.470974 0.000000 25 H 2.158821 3.402733 4.298677 2.490783 0.000000 26 H 3.398870 3.867458 4.955189 4.301797 2.488808 27 H 3.875302 3.402769 4.304946 4.962177 4.293094 28 H 4.003828 2.611954 2.332622 4.666036 5.888225 29 H 5.187432 4.178603 4.665600 6.206308 6.200163 30 H 6.366406 4.996705 4.776596 7.100519 8.071914 26 27 28 29 30 26 H 0.000000 27 H 2.456340 0.000000 28 H 5.559959 3.836695 0.000000 29 H 4.619453 2.170556 3.067708 0.000000 30 H 7.198072 4.940569 2.450735 3.096731 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4817826 0.1449720 0.1380635 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5774848511 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000016 0.000000 0.000067 Rot= 1.000000 -0.000027 -0.000005 -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) = -618.115035904 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002752203 -0.001035994 0.004207054 2 6 0.003011362 0.002108892 -0.004055004 3 6 0.002018721 -0.002092669 -0.004627322 4 6 -0.002261224 0.001021836 0.004486824 5 6 -0.000000633 0.000004789 0.000002836 6 6 -0.000004506 0.000001618 0.000002449 7 6 -0.000001806 -0.000001769 -0.000008689 8 6 -0.000000510 -0.000008991 -0.000010580 9 6 0.000002260 0.000004169 0.000006788 10 6 -0.000001196 0.000000272 -0.000003285 11 1 0.000001688 -0.000000246 0.000000403 12 1 -0.000003496 -0.000001104 0.000000816 13 1 -0.000001517 0.000003219 0.000003313 14 1 -0.000001803 0.000000407 0.000003280 15 1 0.000000917 -0.000000303 -0.000000153 16 1 0.000000110 -0.000000767 0.000001443 17 6 -0.000004201 -0.000009901 -0.000004997 18 6 -0.000009535 0.000005547 0.000006321 19 6 0.000006861 0.000007094 -0.000000373 20 6 0.000001150 0.000001023 -0.000002542 21 6 -0.000003366 -0.000000942 -0.000000993 22 6 0.000012704 -0.000000245 0.000002336 23 1 -0.000002218 -0.000001080 0.000000560 24 1 -0.000001323 -0.000001372 0.000001822 25 1 -0.000001164 -0.000001762 0.000000590 26 1 0.000000395 0.000000764 0.000000319 27 1 -0.000001074 0.000000143 -0.000003914 28 1 -0.000002224 0.000000235 -0.000001032 29 1 -0.000003213 0.000002205 -0.000004922 30 1 0.000001041 -0.000005070 -0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627322 RMS 0.001117848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005373898 RMS 0.000631788 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 14 out of 31 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= -1.19D-07 DEPred=-1.34D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 5.28D-03 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00140 0.00148 0.01552 0.01631 0.01654 Eigenvalues --- 0.01750 0.01753 0.01760 0.01764 0.01765 Eigenvalues --- 0.01774 0.01820 0.01938 0.02065 0.02075 Eigenvalues --- 0.02143 0.02339 0.02402 0.02415 0.02601 Eigenvalues --- 0.02622 0.02672 0.02701 0.02773 0.02792 Eigenvalues --- 0.03163 0.11169 0.12058 0.13106 0.14051 Eigenvalues --- 0.15092 0.15317 0.15754 0.15966 0.15999 Eigenvalues --- 0.16000 0.16003 0.16021 0.16073 0.16119 Eigenvalues --- 0.16580 0.17367 0.20227 0.21510 0.21963 Eigenvalues --- 0.21999 0.22098 0.22309 0.22839 0.23635 Eigenvalues --- 0.25137 0.26604 0.31349 0.32740 0.33596 Eigenvalues --- 0.34292 0.34792 0.34799 0.34811 0.34812 Eigenvalues --- 0.34814 0.34816 0.34818 0.34823 0.34830 Eigenvalues --- 0.34864 0.35002 0.35244 0.35461 0.35963 Eigenvalues --- 0.38270 0.38341 0.39575 0.40435 0.41723 Eigenvalues --- 0.41802 0.42024 0.42364 0.43579 0.44015 Eigenvalues --- 0.49431 0.62881 0.646141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.32573559D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75356 0.21404 0.03240 Iteration 1 RMS(Cart)= 0.00025134 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55717 0.00001 0.00001 0.00000 0.00001 2.55718 R2 2.76446 0.00000 -0.00001 0.00001 -0.00000 2.76446 R3 2.06115 -0.00000 -0.00001 0.00000 -0.00000 2.06115 R4 2.73328 -0.00000 -0.00001 0.00000 -0.00000 2.73328 R5 2.05945 0.00000 -0.00000 0.00001 0.00001 2.05946 R6 2.55719 -0.00000 0.00001 -0.00001 -0.00000 2.55719 R7 2.05944 0.00000 -0.00001 0.00002 0.00001 2.05945 R8 2.76449 -0.00001 -0.00004 0.00000 -0.00003 2.76445 R9 2.06115 -0.00000 -0.00001 0.00001 -0.00000 2.06115 R10 2.66116 -0.00001 0.00001 -0.00002 -0.00001 2.66115 R11 2.66413 -0.00000 -0.00000 -0.00000 -0.00000 2.66413 R12 2.63268 -0.00000 -0.00001 0.00000 -0.00001 2.63267 R13 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R14 2.63709 0.00000 0.00001 -0.00001 0.00001 2.63709 R15 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64299 -0.00000 0.00000 -0.00001 -0.00001 2.64298 R17 2.05326 -0.00000 0.00000 -0.00000 -0.00000 2.05326 R18 2.62845 -0.00000 0.00000 -0.00001 -0.00001 2.62844 R19 2.05411 0.00000 0.00000 -0.00000 0.00000 2.05411 R20 2.05242 -0.00000 -0.00000 0.00000 -0.00000 2.05241 R21 2.66411 0.00001 0.00001 0.00001 0.00002 2.66412 R22 2.66118 -0.00000 0.00003 -0.00003 -0.00001 2.66117 R23 2.62844 -0.00000 0.00000 -0.00001 -0.00001 2.62843 R24 2.05241 -0.00000 -0.00000 -0.00000 -0.00001 2.05240 R25 2.64297 0.00000 0.00000 0.00001 0.00001 2.64298 R26 2.05411 0.00000 0.00000 -0.00000 0.00000 2.05411 R27 2.63709 0.00000 0.00003 -0.00002 0.00001 2.63710 R28 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R29 2.63266 0.00000 -0.00001 0.00002 0.00001 2.63266 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 2.22808 0.00001 0.00001 0.00003 0.00004 2.22812 A2 2.05090 -0.00000 -0.00002 0.00001 -0.00001 2.05090 A3 2.00420 -0.00001 0.00001 -0.00004 -0.00003 2.00416 A4 2.15931 0.00007 -0.00001 -0.00002 -0.00003 2.15928 A5 2.09077 0.00027 0.00003 -0.00004 -0.00001 2.09076 A6 2.02716 -0.00008 -0.00002 0.00006 0.00004 2.02720 A7 2.15913 0.00008 -0.00003 0.00002 -0.00000 2.15913 A8 2.02737 -0.00008 0.00004 -0.00005 -0.00001 2.02736 A9 2.09074 0.00027 -0.00003 0.00003 0.00000 2.09074 A10 2.22815 0.00000 -0.00003 0.00003 -0.00000 2.22815 A11 2.05089 0.00000 0.00002 -0.00002 0.00000 2.05089 A12 2.00414 -0.00000 0.00001 -0.00001 0.00000 2.00414 A13 2.07373 -0.00000 -0.00002 0.00002 -0.00000 2.07373 A14 2.15498 -0.00000 0.00001 -0.00002 -0.00001 2.15496 A15 2.05448 0.00000 0.00001 0.00001 0.00001 2.05449 A16 2.11805 -0.00000 0.00000 -0.00002 -0.00002 2.11803 A17 2.07617 0.00000 -0.00000 0.00001 0.00001 2.07618 A18 2.08896 0.00000 0.00000 0.00001 0.00001 2.08897 A19 2.09609 0.00000 -0.00001 0.00002 0.00001 2.09610 A20 2.08977 -0.00000 0.00001 -0.00001 -0.00000 2.08976 A21 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09732 A22 2.08373 0.00000 0.00001 -0.00000 0.00000 2.08373 A23 2.10062 -0.00000 -0.00000 -0.00002 -0.00002 2.10061 A24 2.09883 0.00000 -0.00001 0.00002 0.00001 2.09885 A25 2.10308 -0.00000 -0.00000 -0.00001 -0.00001 2.10307 A26 2.09358 0.00000 -0.00001 0.00003 0.00002 2.09360 A27 2.08652 -0.00000 0.00001 -0.00002 -0.00001 2.08651 A28 2.11094 -0.00000 -0.00001 0.00001 0.00000 2.11094 A29 2.09227 0.00000 0.00001 -0.00000 0.00001 2.09228 A30 2.07996 -0.00000 -0.00000 -0.00000 -0.00001 2.07995 A31 2.15494 0.00000 0.00004 -0.00002 0.00001 2.15495 A32 2.07379 -0.00001 -0.00003 0.00001 -0.00002 2.07377 A33 2.05446 0.00000 -0.00001 0.00001 0.00001 2.05447 A34 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A35 2.09229 0.00000 0.00002 -0.00001 0.00001 2.09230 A36 2.07992 -0.00000 -0.00003 0.00001 -0.00002 2.07991 A37 2.10308 -0.00000 0.00000 -0.00001 -0.00001 2.10307 A38 2.08650 0.00000 -0.00000 0.00000 -0.00000 2.08650 A39 2.09361 0.00000 0.00000 0.00001 0.00001 2.09361 A40 2.08372 0.00000 0.00000 0.00000 0.00001 2.08372 A41 2.09885 0.00000 -0.00001 0.00002 0.00001 2.09886 A42 2.10062 -0.00000 0.00001 -0.00002 -0.00001 2.10060 A43 2.09611 0.00000 -0.00001 0.00001 0.00000 2.09611 A44 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A45 2.08977 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A46 2.11805 -0.00000 0.00001 -0.00001 -0.00001 2.11804 A47 2.07616 0.00000 -0.00001 0.00002 0.00001 2.07617 A48 2.08898 -0.00000 0.00000 -0.00001 -0.00000 2.08897 D1 -3.06951 -0.00136 0.00006 0.00000 0.00007 -3.06944 D2 -0.04947 0.00136 -0.00002 0.00003 0.00000 -0.04947 D3 0.07503 -0.00136 0.00005 0.00006 0.00011 0.07514 D4 3.09507 0.00136 -0.00004 0.00009 0.00005 3.09512 D5 -0.05242 0.00000 0.00030 0.00007 0.00037 -0.05204 D6 3.08788 0.00000 0.00031 0.00004 0.00034 3.08822 D7 3.08629 0.00000 0.00031 0.00002 0.00033 3.08662 D8 -0.05660 0.00000 0.00032 -0.00002 0.00030 -0.05630 D9 2.72271 0.00537 0.00000 0.00000 -0.00000 2.72271 D10 -0.30133 0.00273 0.00019 -0.00005 0.00013 -0.30119 D11 -0.30138 0.00273 0.00008 -0.00001 0.00006 -0.30132 D12 2.95776 0.00009 0.00027 -0.00007 0.00020 2.95796 D13 -3.06953 -0.00136 0.00012 -0.00006 0.00006 -3.06947 D14 0.07471 -0.00135 0.00014 -0.00005 0.00009 0.07480 D15 -0.04953 0.00135 -0.00007 -0.00000 -0.00008 -0.04961 D16 3.09470 0.00136 -0.00005 0.00000 -0.00005 3.09466 D17 3.08564 0.00000 -0.00002 -0.00015 -0.00017 3.08547 D18 -0.05467 0.00000 -0.00001 -0.00013 -0.00015 -0.05482 D19 -0.05854 -0.00000 -0.00004 -0.00016 -0.00020 -0.05874 D20 3.08433 -0.00000 -0.00004 -0.00014 -0.00017 3.08416 D21 -3.13665 0.00000 0.00008 0.00001 0.00009 -3.13656 D22 0.00284 0.00000 0.00005 0.00001 0.00005 0.00289 D23 0.00373 0.00000 0.00007 -0.00000 0.00007 0.00380 D24 -3.13997 0.00000 0.00004 -0.00001 0.00003 -3.13993 D25 3.13725 0.00000 -0.00000 -0.00001 -0.00002 3.13723 D26 -0.01017 -0.00000 -0.00002 -0.00004 -0.00006 -0.01023 D27 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D28 3.13270 -0.00000 -0.00002 -0.00002 -0.00004 3.13266 D29 -0.00185 -0.00000 -0.00007 0.00001 -0.00006 -0.00191 D30 3.14053 0.00000 0.00005 0.00001 0.00007 3.14059 D31 -3.14133 -0.00000 -0.00004 0.00002 -0.00002 -3.14135 D32 0.00105 0.00000 0.00008 0.00002 0.00010 0.00115 D33 -0.00079 -0.00000 -0.00001 -0.00002 -0.00003 -0.00082 D34 -3.14055 0.00000 0.00011 0.00004 0.00014 -3.14041 D35 3.14002 -0.00000 -0.00013 -0.00002 -0.00015 3.13987 D36 0.00026 0.00000 -0.00001 0.00003 0.00002 0.00028 D37 0.00143 0.00000 0.00008 0.00002 0.00010 0.00153 D38 -3.13813 0.00000 0.00003 0.00006 0.00009 -3.13804 D39 3.14119 -0.00000 -0.00003 -0.00004 -0.00007 3.14112 D40 0.00163 -0.00000 -0.00008 0.00000 -0.00008 0.00155 D41 0.00055 -0.00000 -0.00008 -0.00001 -0.00009 0.00046 D42 -3.13526 -0.00000 -0.00006 0.00001 -0.00005 -3.13531 D43 3.14012 -0.00000 -0.00003 -0.00005 -0.00008 3.14004 D44 0.00431 -0.00000 -0.00001 -0.00003 -0.00003 0.00427 D45 3.13752 -0.00000 -0.00007 0.00000 -0.00007 3.13745 D46 -0.00986 0.00000 0.00008 -0.00001 0.00007 -0.00980 D47 -0.00279 -0.00000 -0.00008 0.00004 -0.00004 -0.00283 D48 3.13301 0.00000 0.00007 0.00002 0.00010 3.13311 D49 -3.13677 -0.00000 -0.00004 0.00003 -0.00002 -3.13678 D50 0.00275 0.00000 0.00006 0.00001 0.00006 0.00281 D51 0.00361 -0.00000 -0.00003 -0.00001 -0.00004 0.00356 D52 -3.14006 0.00000 0.00007 -0.00003 0.00004 -3.14003 D53 0.00029 0.00000 0.00014 -0.00006 0.00008 0.00037 D54 3.14003 0.00000 0.00009 -0.00005 0.00004 3.14007 D55 -3.13555 -0.00000 -0.00001 -0.00005 -0.00005 -3.13560 D56 0.00419 -0.00000 -0.00007 -0.00003 -0.00010 0.00409 D57 0.00149 -0.00000 -0.00009 0.00005 -0.00004 0.00146 D58 3.14124 -0.00000 -0.00010 0.00001 -0.00008 3.14115 D59 -3.13824 0.00000 -0.00003 0.00004 0.00001 -3.13823 D60 0.00150 -0.00000 -0.00004 0.00000 -0.00004 0.00146 D61 -0.00069 -0.00000 -0.00003 -0.00002 -0.00005 -0.00074 D62 3.14002 -0.00000 -0.00003 -0.00003 -0.00005 3.13997 D63 -3.14043 -0.00000 -0.00002 0.00002 0.00000 -3.14043 D64 0.00028 -0.00000 -0.00002 0.00001 -0.00001 0.00028 D65 -0.00191 0.00000 0.00009 -0.00000 0.00009 -0.00182 D66 -3.14141 0.00000 -0.00001 0.00002 0.00001 -3.14140 D67 3.14055 0.00000 0.00009 0.00001 0.00009 3.14065 D68 0.00105 0.00000 -0.00001 0.00003 0.00002 0.00107 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-5.007152D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3532 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4629 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4464 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3532 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4629 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4082 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4098 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3909 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4098 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4082 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3909 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.6597 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5082 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8319 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7194 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.7924 -DE/DX = 0.0003 ! ! A6 A(3,2,29) 116.1478 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 123.7091 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 116.1595 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.7906 -DE/DX = 0.0003 ! ! A10 A(3,4,5) 127.6638 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5072 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8288 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.816 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.471 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7129 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3554 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9557 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6889 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0972 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7348 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.168 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3888 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3569 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2542 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4976 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9533 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.549 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9478 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8784 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.173 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4687 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8195 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7118 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9491 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8791 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1709 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4973 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5478 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9547 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3882 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2552 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3565 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0981 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.167 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7349 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3551 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9552 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6895 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -175.8701 -DE/DX = -0.0014 ! ! D2 D(17,1,2,29) -2.8347 -DE/DX = 0.0014 ! ! D3 D(28,1,2,3) 4.2991 -DE/DX = -0.0014 ! ! D4 D(28,1,2,29) 177.3346 -DE/DX = 0.0014 ! ! D5 D(2,1,17,18) -3.0032 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 176.9225 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 176.8314 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -3.2429 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 156.0001 -DE/DX = 0.0054 ! ! D10 D(1,2,3,30) -17.2648 -DE/DX = 0.0027 ! ! D11 D(29,2,3,4) -17.2679 -DE/DX = 0.0027 ! ! D12 D(29,2,3,30) 169.4673 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -175.8712 -DE/DX = -0.0014 ! ! D14 D(2,3,4,16) 4.2805 -DE/DX = -0.0014 ! ! D15 D(30,3,4,5) -2.8381 -DE/DX = 0.0014 ! ! D16 D(30,3,4,16) 177.3135 -DE/DX = 0.0014 ! ! D17 D(3,4,5,6) 176.7939 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -3.1325 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -3.3543 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 176.7193 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.717 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.1627 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.2136 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.9067 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.7511 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -0.5825 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.176 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 179.4904 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1059 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.939 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9847 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.0602 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.0451 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.9402 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.9098 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0146 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.0818 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.8018 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.9771 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.0934 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0316 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.6372 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9157 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.2469 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.7667 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -0.5652 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.1598 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 179.5083 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.7234 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.1576 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.2066 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.9124 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0167 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9105 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.6537 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.2401 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.0856 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.9796 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.8078 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.0862 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.0397 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.91 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.9336 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0162 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1096 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9897 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.9405 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05822528 RMS(Int)= 0.01234654 Iteration 2 RMS(Cart)= 0.00329953 RMS(Int)= 0.01231652 Iteration 3 RMS(Cart)= 0.00002811 RMS(Int)= 0.01231652 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.01231652 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01231652 Iteration 1 RMS(Cart)= 0.03087134 RMS(Int)= 0.00626988 Iteration 2 RMS(Cart)= 0.01569766 RMS(Int)= 0.00700958 Iteration 3 RMS(Cart)= 0.00798886 RMS(Int)= 0.00785382 Iteration 4 RMS(Cart)= 0.00406741 RMS(Int)= 0.00836841 Iteration 5 RMS(Cart)= 0.00207130 RMS(Int)= 0.00864809 Iteration 6 RMS(Cart)= 0.00105491 RMS(Int)= 0.00879461 Iteration 7 RMS(Cart)= 0.00053729 RMS(Int)= 0.00887024 Iteration 8 RMS(Cart)= 0.00027366 RMS(Int)= 0.00890901 Iteration 9 RMS(Cart)= 0.00013939 RMS(Int)= 0.00892882 Iteration 10 RMS(Cart)= 0.00007100 RMS(Int)= 0.00893893 Iteration 11 RMS(Cart)= 0.00003616 RMS(Int)= 0.00894408 Iteration 12 RMS(Cart)= 0.00001842 RMS(Int)= 0.00894670 Iteration 13 RMS(Cart)= 0.00000938 RMS(Int)= 0.00894804 Iteration 14 RMS(Cart)= 0.00000478 RMS(Int)= 0.00894872 Iteration 15 RMS(Cart)= 0.00000243 RMS(Int)= 0.00894907 Iteration 16 RMS(Cart)= 0.00000124 RMS(Int)= 0.00894925 Iteration 17 RMS(Cart)= 0.00000063 RMS(Int)= 0.00894934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355233 -0.681344 0.019187 2 6 0 0.473928 0.193710 0.634887 3 6 0 1.680722 -0.194629 1.331231 4 6 0 2.627349 0.680853 1.743242 5 6 0 3.883443 0.381419 2.431011 6 6 0 4.770463 1.438030 2.715802 7 6 0 5.983397 1.212112 3.363138 8 6 0 6.341597 -0.081149 3.746245 9 6 0 5.472312 -1.143267 3.474981 10 6 0 4.261784 -0.917446 2.827912 11 1 0 3.600426 -1.757122 2.633274 12 1 0 5.740613 -2.153861 3.772288 13 1 0 7.286059 -0.261974 4.252326 14 1 0 6.648625 2.047043 3.569089 15 1 0 4.498021 2.448732 2.419917 16 1 0 2.451592 1.740232 1.551707 17 6 0 -1.579099 -0.381572 -0.724289 18 6 0 -2.111470 0.917498 -0.853589 19 6 0 -3.277460 1.143656 -1.577726 20 6 0 -3.947878 0.081680 -2.194234 21 6 0 -3.437437 -1.211761 -2.075640 22 6 0 -2.270009 -1.438013 -1.349545 23 1 0 -1.877927 -2.448863 -1.261550 24 1 0 -3.949023 -2.046569 -2.548323 25 1 0 -4.858647 0.262758 -2.758624 26 1 0 -3.668624 2.154421 -1.661519 27 1 0 -1.611444 1.757136 -0.378930 28 1 0 -0.100602 -1.740611 0.073756 29 1 0 0.256346 1.261350 0.612247 30 1 0 1.810516 -1.262448 1.506229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353630 0.000000 3 C 2.470519 1.446394 0.000000 4 C 3.704557 2.470422 1.353633 0.000000 5 C 4.991266 3.858250 2.528503 1.463030 0.000000 6 C 6.167352 4.933432 3.758870 2.472271 1.408665 7 C 7.412517 6.231753 4.961912 3.764221 2.443096 8 C 7.687570 6.647228 5.250612 4.288159 2.826010 9 C 6.790888 5.902329 4.457772 3.797387 2.437016 10 C 5.409393 4.515738 3.069919 2.530305 1.409866 11 H 4.861891 4.192170 2.796777 2.771778 2.166649 12 H 7.308448 6.564476 5.126408 4.673868 3.416980 13 H 8.745552 7.726490 6.321165 5.374756 3.912664 14 H 8.312637 7.083169 5.891788 4.622862 3.422829 15 H 6.254195 4.946189 4.013697 2.661334 2.156759 16 H 4.011349 2.672723 2.094406 1.090807 2.160959 17 C 1.463034 2.528483 3.858309 4.991159 6.354325 18 C 2.530297 3.069806 4.515638 5.408876 6.856745 19 C 3.797389 4.457685 5.902254 6.790418 8.241935 20 C 4.288186 5.250604 6.647284 7.687414 9.100128 21 C 3.764256 4.961963 6.231924 7.412656 8.743192 22 C 2.472316 3.758947 4.933644 6.167580 7.447678 23 H 2.661393 4.013837 4.946521 6.254711 7.405329 24 H 4.622908 5.891873 7.083407 8.312944 9.593561 25 H 5.374784 6.321157 7.726543 8.745384 10.167129 26 H 4.673852 5.126265 6.564304 7.307741 8.770749 27 H 2.771777 2.796587 4.191944 4.861004 6.323143 28 H 1.090807 2.094409 2.672905 4.011532 5.092375 29 H 2.121275 1.089821 2.160014 2.690313 4.151869 30 H 2.690621 2.160116 1.089820 2.121275 2.802597 6 7 8 9 10 6 C 0.000000 7 C 1.393303 0.000000 8 C 2.416233 1.395566 0.000000 9 C 2.780655 2.412784 1.399048 0.000000 10 C 2.412382 2.790239 2.422467 1.391068 0.000000 11 H 3.403644 3.876545 3.400236 2.142253 1.086432 12 H 3.867692 3.399430 2.158239 1.087050 2.146509 13 H 3.402814 2.158822 1.086657 2.161162 3.406587 14 H 2.150928 1.087223 2.157511 3.401565 3.877441 15 H 1.087791 2.150636 3.399738 3.868444 3.399032 16 H 2.612202 4.004227 4.823439 4.597640 3.459587 17 C 7.447289 8.742896 9.100185 8.242357 6.857202 18 C 7.769974 9.132056 9.675232 8.972013 7.585436 19 C 9.126340 10.496680 11.062146 10.359458 8.972067 20 C 10.097406 11.436454 11.882302 11.062571 9.675679 21 C 9.866555 11.144845 11.436876 10.497509 9.132877 22 C 8.623625 9.866674 10.097917 9.127238 7.770873 23 H 8.667662 9.828067 9.911845 8.841116 7.534255 24 H 10.764891 12.009052 12.222165 11.218632 9.879078 25 H 11.138687 12.487079 12.956738 12.147569 10.760322 26 H 9.533747 10.922299 11.595094 10.991591 9.616794 27 H 7.099854 8.484205 9.145885 8.569980 7.206388 28 H 6.388383 7.520216 7.598876 6.556106 5.224308 29 H 4.983313 6.353656 6.975280 6.417456 5.069503 30 H 4.185324 5.194660 5.190745 4.159200 2.806170 11 12 13 14 15 11 H 0.000000 12 H 2.456655 0.000000 13 H 4.294262 2.489594 0.000000 14 H 4.963763 4.302717 2.490922 0.000000 15 H 4.305857 4.955482 4.298698 2.471244 0.000000 16 H 3.836807 5.559910 5.888484 4.666803 2.333159 17 C 6.323990 8.771454 10.167204 9.593056 7.404596 18 C 7.206771 9.617026 10.759882 9.878017 7.532987 19 C 8.570434 10.991901 12.147149 11.217530 8.839823 20 C 9.146744 11.595856 12.956758 12.221474 9.910930 21 C 8.485446 10.923479 12.487538 12.008805 9.827549 22 C 7.101175 9.534971 11.139231 10.764786 8.667287 23 H 6.757256 9.136121 10.916225 10.781946 8.842644 24 H 9.161163 11.569385 13.253704 12.903121 10.781637 25 H 10.232711 12.682159 14.032913 13.252959 10.915265 26 H 9.305079 11.688511 12.681388 11.567904 9.134485 27 H 6.970435 9.304904 10.231857 9.159675 6.755547 28 H 4.499890 6.926016 8.614498 8.492099 6.648489 29 H 4.937469 7.192129 8.061486 7.086711 4.761235 30 H 2.172259 4.623343 6.206736 6.214131 4.672298 16 17 18 19 20 16 H 0.000000 17 C 5.092022 0.000000 18 C 5.223397 1.409865 0.000000 19 C 6.555249 2.437027 1.391062 0.000000 20 C 7.598427 2.826031 2.422461 1.399048 0.000000 21 C 7.520144 2.443109 2.790222 2.412778 1.395566 22 C 6.388429 1.408676 2.412372 2.780654 2.416239 23 H 6.648885 2.156766 3.399024 3.868443 3.399742 24 H 8.492231 3.422843 3.877424 3.401557 2.157504 25 H 8.614028 3.912686 3.406585 2.161170 1.086658 26 H 6.924841 3.416983 2.146499 1.087050 2.158245 27 H 4.498434 2.166654 1.086425 2.142213 3.400207 28 H 4.562270 2.160976 3.459639 4.597696 4.823490 29 H 2.435369 2.802567 2.805968 4.159040 5.190708 30 H 3.070689 4.152185 5.069800 6.417757 6.975615 21 22 23 24 25 21 C 0.000000 22 C 1.393302 0.000000 23 H 2.150636 1.087791 0.000000 24 H 1.087223 2.150929 2.471247 0.000000 25 H 2.158821 3.402817 4.298698 2.490909 0.000000 26 H 3.399430 3.867691 4.955481 4.302716 2.489616 27 H 3.876522 3.403642 4.305863 4.963740 4.294233 28 H 4.004254 2.612217 2.333141 4.666825 5.888535 29 H 5.194713 4.185410 4.672464 6.214230 6.206698 30 H 6.354003 4.983669 4.761596 7.087068 8.061820 26 27 28 29 30 26 H 0.000000 27 H 2.456595 0.000000 28 H 5.559967 3.836900 0.000000 29 H 4.623091 2.171836 3.070693 0.000000 30 H 7.192398 4.937764 2.435773 3.095837 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5581569 0.1440520 0.1367345 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.7879051176 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005721 -0.001081 -0.009904 Rot= 1.000000 0.000104 0.000001 -0.000175 Ang= 0.02 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) = -618.116601024 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001536833 -0.000189968 0.002094863 2 6 0.001423094 0.000219332 0.000894996 3 6 -0.001485595 -0.000213848 -0.000778919 4 6 -0.001046034 0.000181441 0.002375187 5 6 -0.000048444 0.000241199 -0.000188919 6 6 -0.000058258 -0.000140627 0.000052251 7 6 -0.000087566 0.000053789 0.000002207 8 6 -0.000148780 -0.000200730 -0.000040628 9 6 0.000070479 0.000187326 0.000018161 10 6 0.000058397 -0.000079090 0.000081329 11 1 0.000197447 0.000176932 -0.000017154 12 1 0.000020595 0.000053633 -0.000002477 13 1 -0.000080683 -0.000029175 -0.000044469 14 1 -0.000149563 -0.000181313 -0.000055450 15 1 -0.000014520 -0.000054400 -0.000018184 16 1 0.000182843 -0.000165243 -0.000505998 17 6 0.000182684 -0.000246773 -0.000053049 18 6 -0.000102240 0.000080869 -0.000007213 19 6 -0.000056121 -0.000190064 -0.000054458 20 6 0.000111196 0.000198470 0.000106557 21 6 0.000039738 -0.000051749 0.000073645 22 6 -0.000004884 0.000145717 0.000081234 23 1 0.000024349 0.000054047 0.000002234 24 1 0.000122550 0.000180356 0.000103392 25 1 0.000079643 0.000029960 0.000047443 26 1 -0.000009204 -0.000053753 -0.000019651 27 1 -0.000078434 -0.000174517 -0.000177684 28 1 0.000343875 0.000165646 -0.000408190 29 1 0.000904044 0.000014217 -0.001850752 30 1 0.001146226 -0.000011683 -0.001710302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375187 RMS 0.000569581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986647 RMS 0.000356277 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 15 out of 31 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 0.00148 0.01555 0.01630 0.01656 Eigenvalues --- 0.01750 0.01753 0.01760 0.01764 0.01765 Eigenvalues --- 0.01774 0.01810 0.01939 0.02065 0.02076 Eigenvalues --- 0.02143 0.02340 0.02401 0.02415 0.02601 Eigenvalues --- 0.02623 0.02672 0.02700 0.02773 0.02792 Eigenvalues --- 0.03163 0.11224 0.12045 0.13129 0.14059 Eigenvalues --- 0.15099 0.15310 0.15756 0.15968 0.15999 Eigenvalues --- 0.16001 0.16009 0.16021 0.16074 0.16119 Eigenvalues --- 0.16592 0.17359 0.20225 0.21512 0.21964 Eigenvalues --- 0.21999 0.22098 0.22309 0.22839 0.23635 Eigenvalues --- 0.25139 0.26604 0.31350 0.32742 0.33602 Eigenvalues --- 0.34292 0.34792 0.34799 0.34811 0.34812 Eigenvalues --- 0.34814 0.34816 0.34818 0.34823 0.34830 Eigenvalues --- 0.34864 0.35002 0.35243 0.35461 0.35966 Eigenvalues --- 0.38271 0.38342 0.39575 0.40435 0.41723 Eigenvalues --- 0.41802 0.42023 0.42363 0.43578 0.44014 Eigenvalues --- 0.49432 0.62883 0.646131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.65239969D-04 EMin= 1.39549697D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04563133 RMS(Int)= 0.00056187 Iteration 2 RMS(Cart)= 0.00095666 RMS(Int)= 0.00006519 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006518 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000187 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55799 -0.00024 0.00000 0.00095 0.00095 2.55894 R2 2.76473 -0.00032 0.00000 -0.00182 -0.00182 2.76291 R3 2.06133 -0.00010 0.00000 -0.00018 -0.00018 2.06115 R4 2.73329 -0.00156 0.00000 -0.00671 -0.00671 2.72658 R5 2.05946 -0.00013 0.00000 -0.00046 -0.00046 2.05901 R6 2.55800 -0.00024 0.00000 0.00101 0.00101 2.55901 R7 2.05946 -0.00013 0.00000 -0.00051 -0.00051 2.05896 R8 2.76473 -0.00031 0.00000 -0.00149 -0.00149 2.76324 R9 2.06133 -0.00010 0.00000 -0.00021 -0.00021 2.06112 R10 2.66199 -0.00036 0.00000 -0.00031 -0.00031 2.66168 R11 2.66426 -0.00002 0.00000 0.00036 0.00036 2.66462 R12 2.63296 -0.00018 0.00000 -0.00041 -0.00041 2.63255 R13 2.05563 -0.00004 0.00000 -0.00011 -0.00011 2.05552 R14 2.63724 -0.00005 0.00000 -0.00004 -0.00004 2.63719 R15 2.05455 -0.00024 0.00000 -0.00064 -0.00064 2.05392 R16 2.64382 -0.00042 0.00000 -0.00064 -0.00064 2.64318 R17 2.05348 -0.00009 0.00000 -0.00022 -0.00022 2.05327 R18 2.62874 -0.00018 0.00000 -0.00041 -0.00041 2.62833 R19 2.05423 -0.00005 0.00000 -0.00010 -0.00010 2.05412 R20 2.05306 -0.00025 0.00000 -0.00069 -0.00069 2.05237 R21 2.66426 -0.00002 0.00000 0.00020 0.00020 2.66446 R22 2.66201 -0.00037 0.00000 -0.00028 -0.00028 2.66174 R23 2.62873 -0.00018 0.00000 -0.00034 -0.00034 2.62838 R24 2.05305 -0.00025 0.00000 -0.00063 -0.00063 2.05241 R25 2.64382 -0.00041 0.00000 -0.00085 -0.00085 2.64297 R26 2.05423 -0.00005 0.00000 -0.00011 -0.00011 2.05412 R27 2.63724 -0.00005 0.00000 0.00005 0.00005 2.63729 R28 2.05349 -0.00009 0.00000 -0.00024 -0.00024 2.05324 R29 2.63296 -0.00018 0.00000 -0.00058 -0.00058 2.63237 R30 2.05455 -0.00024 0.00000 -0.00065 -0.00065 2.05391 R31 2.05563 -0.00004 0.00000 -0.00009 -0.00009 2.05554 A1 2.22824 0.00008 0.00000 0.00087 0.00087 2.22911 A2 2.05106 -0.00014 0.00000 -0.00142 -0.00142 2.04964 A3 2.00388 0.00006 0.00000 0.00056 0.00056 2.00444 A4 2.16096 -0.00031 0.00000 -0.00044 -0.00076 2.16019 A5 2.09619 -0.00007 0.00000 -0.00114 -0.00146 2.09472 A6 2.02595 0.00038 0.00000 0.00097 0.00065 2.02660 A7 2.16080 -0.00029 0.00000 -0.00027 -0.00059 2.16021 A8 2.02611 0.00037 0.00000 0.00128 0.00096 2.02707 A9 2.09618 -0.00008 0.00000 -0.00161 -0.00193 2.09425 A10 2.22827 0.00007 0.00000 0.00107 0.00106 2.22934 A11 2.05105 -0.00013 0.00000 -0.00120 -0.00120 2.04985 A12 2.00386 0.00007 0.00000 0.00014 0.00014 2.00399 A13 2.07390 -0.00002 0.00000 -0.00014 -0.00014 2.07376 A14 2.15471 0.00005 0.00000 0.00061 0.00061 2.15532 A15 2.05458 -0.00004 0.00000 -0.00047 -0.00047 2.05411 A16 2.11821 -0.00006 0.00000 0.00008 0.00008 2.11829 A17 2.07627 -0.00001 0.00000 -0.00037 -0.00037 2.07590 A18 2.08870 0.00007 0.00000 0.00030 0.00030 2.08900 A19 2.09583 0.00008 0.00000 0.00022 0.00022 2.09605 A20 2.08995 -0.00005 0.00000 0.00001 0.00001 2.08995 A21 2.09741 -0.00003 0.00000 -0.00023 -0.00023 2.09718 A22 2.08382 -0.00001 0.00000 -0.00010 -0.00010 2.08372 A23 2.10034 0.00005 0.00000 0.00033 0.00033 2.10067 A24 2.09903 -0.00004 0.00000 -0.00023 -0.00023 2.09880 A25 2.10325 -0.00005 0.00000 -0.00007 -0.00007 2.10318 A26 2.09369 -0.00001 0.00000 -0.00038 -0.00038 2.09331 A27 2.08624 0.00006 0.00000 0.00045 0.00045 2.08669 A28 2.11067 0.00008 0.00000 0.00035 0.00035 2.11102 A29 2.09235 -0.00002 0.00000 -0.00006 -0.00007 2.09229 A30 2.08014 -0.00005 0.00000 -0.00027 -0.00027 2.07987 A31 2.15469 0.00007 0.00000 0.00034 0.00034 2.15503 A32 2.07394 -0.00003 0.00000 0.00007 0.00007 2.07401 A33 2.05455 -0.00003 0.00000 -0.00041 -0.00041 2.05415 A34 2.11070 0.00007 0.00000 0.00034 0.00034 2.11104 A35 2.09238 -0.00003 0.00000 -0.00010 -0.00011 2.09227 A36 2.08010 -0.00005 0.00000 -0.00022 -0.00022 2.07988 A37 2.10325 -0.00005 0.00000 -0.00008 -0.00008 2.10317 A38 2.08623 0.00006 0.00000 0.00030 0.00030 2.08653 A39 2.09370 -0.00001 0.00000 -0.00022 -0.00022 2.09348 A40 2.08381 -0.00001 0.00000 -0.00011 -0.00011 2.08370 A41 2.09904 -0.00004 0.00000 -0.00023 -0.00023 2.09881 A42 2.10034 0.00005 0.00000 0.00035 0.00035 2.10068 A43 2.09584 0.00008 0.00000 0.00028 0.00028 2.09612 A44 2.09739 -0.00003 0.00000 -0.00019 -0.00019 2.09720 A45 2.08995 -0.00005 0.00000 -0.00008 -0.00008 2.08987 A46 2.11821 -0.00005 0.00000 -0.00001 -0.00001 2.11821 A47 2.07627 -0.00001 0.00000 -0.00045 -0.00045 2.07581 A48 2.08870 0.00007 0.00000 0.00046 0.00046 2.08916 D1 -3.12259 -0.00016 0.00000 0.02006 0.02003 -3.10256 D2 0.00372 -0.00000 0.00000 -0.02924 -0.02922 -0.02550 D3 0.02200 -0.00038 0.00000 0.01772 0.01770 0.03970 D4 -3.13488 -0.00023 0.00000 -0.03158 -0.03155 3.11676 D5 -0.05205 -0.00003 0.00000 0.02109 0.02109 -0.03096 D6 3.08822 -0.00001 0.00000 0.02218 0.02218 3.11040 D7 3.08662 0.00018 0.00000 0.02337 0.02337 3.10999 D8 -0.05630 0.00021 0.00000 0.02446 0.02446 -0.03184 D9 2.93215 0.00199 0.00000 0.00000 -0.00000 2.93215 D10 -0.19461 0.00184 0.00000 0.04707 0.04708 -0.14752 D11 -0.19472 0.00184 0.00000 0.04750 0.04751 -0.14721 D12 2.96171 0.00170 0.00000 0.09457 0.09459 3.05630 D13 -3.12261 -0.00016 0.00000 0.02015 0.02013 -3.10249 D14 0.02166 -0.00038 0.00000 0.01835 0.01832 0.03998 D15 0.00358 -0.00000 0.00000 -0.02868 -0.02865 -0.02508 D16 -3.13534 -0.00022 0.00000 -0.03049 -0.03046 3.11739 D17 3.08546 0.00000 0.00000 0.02630 0.02630 3.11176 D18 -0.05482 -0.00003 0.00000 0.02535 0.02535 -0.02947 D19 -0.05875 0.00022 0.00000 0.02806 0.02806 -0.03068 D20 3.08416 0.00019 0.00000 0.02711 0.02711 3.11127 D21 -3.13656 -0.00004 0.00000 -0.00285 -0.00285 -3.13941 D22 0.00289 -0.00003 0.00000 -0.00153 -0.00153 0.00137 D23 0.00380 -0.00001 0.00000 -0.00195 -0.00195 0.00185 D24 -3.13993 -0.00000 0.00000 -0.00063 -0.00063 -3.14056 D25 3.13723 0.00003 0.00000 0.00231 0.00231 3.13954 D26 -0.01023 0.00006 0.00000 0.00511 0.00511 -0.00512 D27 -0.00307 0.00000 0.00000 0.00137 0.00137 -0.00169 D28 3.13266 0.00003 0.00000 0.00417 0.00417 3.13682 D29 -0.00191 0.00001 0.00000 0.00087 0.00087 -0.00104 D30 3.14059 0.00000 0.00000 0.00029 0.00029 3.14088 D31 -3.14135 0.00000 0.00000 -0.00046 -0.00046 3.14138 D32 0.00115 -0.00001 0.00000 -0.00104 -0.00104 0.00011 D33 -0.00082 -0.00000 0.00000 0.00084 0.00084 0.00002 D34 -3.14041 -0.00001 0.00000 -0.00115 -0.00115 -3.14156 D35 3.13987 0.00001 0.00000 0.00142 0.00142 3.14129 D36 0.00028 -0.00000 0.00000 -0.00057 -0.00057 -0.00029 D37 0.00153 -0.00001 0.00000 -0.00141 -0.00141 0.00012 D38 -3.13804 -0.00001 0.00000 -0.00238 -0.00238 -3.14042 D39 3.14112 0.00000 0.00000 0.00058 0.00058 -3.14148 D40 0.00155 -0.00000 0.00000 -0.00039 -0.00039 0.00116 D41 0.00046 0.00001 0.00000 0.00028 0.00028 0.00074 D42 -3.13531 -0.00002 0.00000 -0.00249 -0.00249 -3.13780 D43 3.14004 0.00001 0.00000 0.00125 0.00125 3.14129 D44 0.00428 -0.00002 0.00000 -0.00152 -0.00152 0.00275 D45 3.13745 0.00003 0.00000 0.00214 0.00214 3.13959 D46 -0.00980 0.00006 0.00000 0.00449 0.00449 -0.00531 D47 -0.00283 0.00000 0.00000 0.00106 0.00106 -0.00177 D48 3.13311 0.00003 0.00000 0.00341 0.00341 3.13652 D49 -3.13678 -0.00004 0.00000 -0.00237 -0.00237 -3.13915 D50 0.00281 -0.00003 0.00000 -0.00172 -0.00172 0.00110 D51 0.00356 -0.00001 0.00000 -0.00135 -0.00135 0.00222 D52 -3.14003 -0.00000 0.00000 -0.00069 -0.00069 -3.14072 D53 0.00037 0.00001 0.00000 0.00008 0.00008 0.00046 D54 3.14007 0.00001 0.00000 0.00089 0.00089 3.14095 D55 -3.13560 -0.00003 0.00000 -0.00225 -0.00225 -3.13786 D56 0.00409 -0.00002 0.00000 -0.00145 -0.00145 0.00264 D57 0.00146 -0.00001 0.00000 -0.00098 -0.00098 0.00048 D58 3.14115 0.00000 0.00000 0.00031 0.00031 3.14147 D59 -3.13823 -0.00001 0.00000 -0.00179 -0.00179 -3.14002 D60 0.00146 -0.00000 0.00000 -0.00049 -0.00049 0.00097 D61 -0.00074 -0.00000 0.00000 0.00070 0.00070 -0.00004 D62 3.13997 0.00001 0.00000 0.00119 0.00119 3.14116 D63 -3.14043 -0.00001 0.00000 -0.00059 -0.00059 -3.14103 D64 0.00028 -0.00000 0.00000 -0.00011 -0.00011 0.00017 D65 -0.00182 0.00001 0.00000 0.00048 0.00048 -0.00134 D66 -3.14140 0.00001 0.00000 -0.00018 -0.00018 -3.14158 D67 3.14065 0.00000 0.00000 -0.00001 -0.00001 3.14064 D68 0.00107 -0.00001 0.00000 -0.00067 -0.00067 0.00040 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.173221 0.001800 NO RMS Displacement 0.045671 0.001200 NO Predicted change in Energy=-1.872678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372279 -0.681532 0.051114 2 6 0 0.457986 0.193996 0.665756 3 6 0 1.661189 -0.194532 1.360839 4 6 0 2.609172 0.680849 1.771709 5 6 0 3.875287 0.380859 2.438880 6 6 0 4.745179 1.442971 2.753650 7 6 0 5.965539 1.217564 3.386575 8 6 0 6.349482 -0.080990 3.724040 9 6 0 5.498703 -1.148986 3.420817 10 6 0 4.280438 -0.923633 2.788749 11 1 0 3.635074 -1.768461 2.566693 12 1 0 5.788358 -2.163954 3.680623 13 1 0 7.300332 -0.261716 4.217797 14 1 0 6.616830 2.056754 3.616584 15 1 0 4.452383 2.457809 2.493759 16 1 0 2.425348 1.741130 1.593842 17 6 0 -1.582670 -0.381351 -0.712097 18 6 0 -2.087794 0.923272 -0.887680 19 6 0 -3.244036 1.149252 -1.626993 20 6 0 -3.931884 0.081791 -2.213057 21 6 0 -3.448079 -1.217007 -2.049536 22 6 0 -2.290346 -1.443102 -1.308615 23 1 0 -1.919015 -2.458039 -1.185314 24 1 0 -3.972892 -2.055887 -2.499160 25 1 0 -4.834792 0.262959 -2.789670 26 1 0 -3.613576 2.164398 -1.747299 27 1 0 -1.572811 1.767769 -0.439116 28 1 0 -0.126686 -1.741833 0.122534 29 1 0 0.265494 1.264527 0.601778 30 1 0 1.812406 -1.264875 1.497302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354131 0.000000 3 C 2.467294 1.442842 0.000000 4 C 3.702104 2.467339 1.354170 0.000000 5 C 4.987174 3.854456 2.528927 1.462244 0.000000 6 C 6.164867 4.929428 3.759299 2.471349 1.408501 7 C 7.409439 6.227655 4.962363 3.763118 2.442817 8 C 7.683301 6.643678 5.251448 4.287414 2.826055 9 C 6.785414 5.899390 4.458812 3.797005 2.437234 10 C 5.403797 4.513018 3.070990 2.530190 1.410055 11 H 4.854732 4.190309 2.797777 2.771930 2.166475 12 H 7.302353 6.562181 5.127723 4.673766 3.417286 13 H 8.741078 7.722848 6.321919 5.373897 3.912593 14 H 8.310140 7.078744 5.891948 4.621472 3.422232 15 H 6.252947 4.941828 4.013625 2.660145 2.156334 16 H 4.009490 2.669360 2.094043 1.090698 2.160266 17 C 1.462069 2.528592 3.854165 4.986892 6.348142 18 C 2.529768 3.070179 4.512228 5.403018 6.849711 19 C 3.796683 4.458046 5.898655 6.784587 8.234470 20 C 4.287182 5.250820 6.643159 7.682620 9.092958 21 C 3.762979 4.961963 6.227418 7.409052 8.736746 22 C 2.471404 3.759197 4.929457 6.164807 7.442149 23 H 2.660286 4.013711 4.942086 6.253085 7.400544 24 H 4.621382 5.891633 7.078638 8.309850 9.587277 25 H 5.373653 6.321252 7.722293 8.740333 10.159582 26 H 4.673288 5.126688 6.561114 7.301159 8.762886 27 H 2.771403 2.796719 4.189179 4.853670 6.315706 28 H 1.090712 2.093887 2.669089 4.009250 5.087933 29 H 2.120644 1.089580 2.157080 2.683699 4.145650 30 H 2.684138 2.157366 1.089552 2.120372 2.801872 6 7 8 9 10 6 C 0.000000 7 C 1.393083 0.000000 8 C 2.416176 1.395542 0.000000 9 C 2.780496 2.412399 1.398708 0.000000 10 C 2.412060 2.789567 2.421934 1.390851 0.000000 11 H 3.403026 3.875516 3.399269 2.141587 1.086066 12 H 3.867482 3.398900 2.157657 1.086995 2.146546 13 H 3.402719 2.158906 1.086542 2.160623 3.405889 14 H 2.150456 1.086887 2.157074 3.400779 3.876434 15 H 1.087735 2.150574 3.399718 3.868229 3.398637 16 H 2.610683 4.002620 4.822520 4.597404 3.459786 17 C 7.441855 8.736766 9.093325 8.235052 6.850257 18 C 7.760082 9.122063 9.667685 8.967293 7.581659 19 C 9.116131 10.486028 11.053626 10.353636 8.967348 20 C 10.090214 11.428248 11.873590 11.054019 9.668049 21 C 9.862837 11.139777 11.428776 10.486864 9.122776 22 C 8.621487 9.863245 10.091066 9.117200 7.761021 23 H 8.668609 9.827431 9.905562 8.829077 7.522020 24 H 10.762843 12.005406 12.213921 11.206236 9.867190 25 H 11.130888 12.478158 12.947383 12.138570 10.752404 26 H 9.520912 10.909289 11.586192 10.987337 9.613902 27 H 7.086341 8.471443 9.138518 8.568130 7.205780 28 H 6.387552 7.518457 7.594077 6.547912 5.215448 29 H 4.972923 6.344116 6.969494 6.415490 5.068595 30 H 4.184734 5.194263 5.190858 4.159583 2.806325 11 12 13 14 15 11 H 0.000000 12 H 2.456398 0.000000 13 H 4.293082 2.488601 0.000000 14 H 4.962400 4.301725 2.490769 0.000000 15 H 4.305192 4.955217 4.298713 2.471115 0.000000 16 H 3.837591 5.560052 5.887445 4.664721 2.330741 17 C 6.316596 8.763887 10.160014 9.587159 7.400014 18 C 7.206201 9.614267 10.752070 9.866288 7.520828 19 C 8.568675 10.987823 12.138208 11.205148 8.827672 20 C 9.139382 11.587146 12.947455 12.213131 9.904319 21 C 8.472587 10.910692 12.478798 12.005200 9.826653 22 C 7.087628 9.522478 11.131848 10.763102 8.668308 23 H 6.738024 9.119618 10.909345 10.784350 8.848494 24 H 9.144759 11.553502 13.244703 12.901874 10.783690 25 H 10.225259 12.673040 14.022879 13.243770 10.907962 26 H 9.307031 11.687315 12.672087 11.551798 9.117695 27 H 6.975806 9.306852 10.224398 9.143436 6.736533 28 H 4.486141 6.915630 8.609445 8.491917 6.650382 29 H 4.941050 7.192760 8.055679 7.075037 4.746952 30 H 2.172398 4.624222 6.206832 6.213458 4.671273 16 17 18 19 20 16 H 0.000000 17 C 5.087876 0.000000 18 C 5.214910 1.409972 0.000000 19 C 6.547214 2.437195 1.390880 0.000000 20 C 7.593437 2.825986 2.421856 1.398599 0.000000 21 C 7.518106 2.442707 2.789459 2.412334 1.395594 22 C 6.387594 1.408530 2.412041 2.780501 2.416188 23 H 6.650579 2.156315 3.398578 3.868243 3.399799 24 H 8.491612 3.422109 3.876320 3.400709 2.157129 25 H 8.608705 3.912512 3.405816 2.160518 1.086530 26 H 6.914548 3.417172 2.146474 1.086994 2.157661 27 H 4.485409 2.166410 1.086090 2.141637 3.399208 28 H 4.561650 2.160418 3.459661 4.597508 4.822875 29 H 2.424110 2.801944 2.805870 4.159028 5.190390 30 H 3.069378 4.145913 5.068302 6.415359 6.969731 21 22 23 24 25 21 C 0.000000 22 C 1.392992 0.000000 23 H 2.150599 1.087744 0.000000 24 H 1.086881 2.150317 2.471099 0.000000 25 H 2.158952 3.402701 4.298784 2.490846 0.000000 26 H 3.398917 3.867485 4.955228 4.301768 2.488650 27 H 3.875432 3.403025 4.305127 4.962310 4.293027 28 H 4.003121 2.611293 2.331493 4.665320 5.887817 29 H 5.194045 4.184876 4.671539 6.213283 6.206286 30 H 6.344687 4.973682 4.748007 7.075810 8.055908 26 27 28 29 30 26 H 0.000000 27 H 2.456294 0.000000 28 H 5.559974 3.837190 0.000000 29 H 4.623323 2.171653 3.069476 0.000000 30 H 7.192262 4.940277 2.424367 3.097221 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5509614 0.1443210 0.1368800 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0836232862 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002650 -0.000012 0.004466 Rot= 1.000000 -0.000029 -0.000009 -0.000017 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.116781954 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001190993 -0.000181168 0.002348942 2 6 0.001307645 0.000649506 -0.002338773 3 6 0.001465442 -0.000622796 -0.002235128 4 6 -0.001370140 0.000159880 0.002246931 5 6 0.000043850 -0.000000968 0.000083880 6 6 -0.000051727 -0.000018168 0.000002160 7 6 -0.000009901 -0.000036062 0.000009004 8 6 -0.000009414 -0.000041255 -0.000097979 9 6 0.000039343 0.000045928 0.000040891 10 6 -0.000021828 0.000043522 -0.000037452 11 1 -0.000000082 -0.000006804 -0.000013389 12 1 -0.000032851 -0.000002528 0.000003970 13 1 -0.000015343 0.000008052 0.000016893 14 1 -0.000022546 0.000009136 0.000001950 15 1 0.000012768 0.000002132 -0.000006486 16 1 -0.000014062 -0.000019520 -0.000020838 17 6 -0.000154924 -0.000018096 -0.000030490 18 6 0.000005229 0.000007954 -0.000006596 19 6 0.000003828 0.000014225 0.000020221 20 6 0.000044893 -0.000032343 -0.000028671 21 6 -0.000061629 0.000040748 -0.000022236 22 6 0.000117178 0.000035716 0.000057177 23 1 -0.000017738 -0.000002550 -0.000012159 24 1 -0.000001938 -0.000007108 0.000015626 25 1 -0.000004960 -0.000010709 0.000002498 26 1 0.000003454 -0.000000391 0.000014165 27 1 -0.000001378 -0.000007040 -0.000015142 28 1 -0.000008433 0.000022428 -0.000007550 29 1 -0.000154709 0.000037084 -0.000063468 30 1 0.000100967 -0.000068806 0.000072050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348942 RMS 0.000569566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002794655 RMS 0.000332557 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 15 out of 31 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= -1.81D-04 DEPred=-1.87D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.9424D+00 4.6126D-01 Trust test= 9.66D-01 RLast= 1.54D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00148 0.01560 0.01631 0.01697 Eigenvalues --- 0.01750 0.01754 0.01760 0.01764 0.01765 Eigenvalues --- 0.01774 0.01814 0.01940 0.02068 0.02080 Eigenvalues --- 0.02145 0.02337 0.02411 0.02421 0.02600 Eigenvalues --- 0.02622 0.02672 0.02694 0.02769 0.02792 Eigenvalues --- 0.03163 0.11195 0.12052 0.13119 0.14044 Eigenvalues --- 0.15099 0.15303 0.15752 0.15968 0.15999 Eigenvalues --- 0.16001 0.16007 0.16022 0.16074 0.16119 Eigenvalues --- 0.16573 0.17365 0.20225 0.21520 0.21963 Eigenvalues --- 0.21999 0.22098 0.22306 0.22840 0.23635 Eigenvalues --- 0.25142 0.26605 0.31353 0.32735 0.33756 Eigenvalues --- 0.34293 0.34791 0.34799 0.34811 0.34812 Eigenvalues --- 0.34814 0.34816 0.34818 0.34823 0.34830 Eigenvalues --- 0.34864 0.35007 0.35274 0.35487 0.36009 Eigenvalues --- 0.38270 0.38341 0.39575 0.40432 0.41716 Eigenvalues --- 0.41801 0.42022 0.42370 0.43579 0.44012 Eigenvalues --- 0.49400 0.62787 0.646141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.93290910D-06 EMin= 1.39460780D-03 Quartic linear search produced a step of -0.01448. Iteration 1 RMS(Cart)= 0.00609633 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 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 2.55894 -0.00019 -0.00001 -0.00035 -0.00037 2.55857 R2 2.76291 0.00006 0.00003 0.00028 0.00030 2.76321 R3 2.06115 -0.00002 0.00000 -0.00009 -0.00008 2.06106 R4 2.72658 0.00028 0.00010 0.00080 0.00090 2.72748 R5 2.05901 0.00007 0.00001 0.00013 0.00014 2.05914 R6 2.55901 -0.00025 -0.00001 -0.00041 -0.00042 2.55859 R7 2.05896 0.00009 0.00001 0.00019 0.00020 2.05915 R8 2.76324 -0.00006 0.00002 -0.00008 -0.00005 2.76319 R9 2.06112 -0.00001 0.00000 -0.00005 -0.00005 2.06107 R10 2.66168 -0.00008 0.00000 -0.00020 -0.00019 2.66149 R11 2.66462 -0.00007 -0.00001 -0.00015 -0.00015 2.66447 R12 2.63255 -0.00003 0.00001 -0.00004 -0.00003 2.63252 R13 2.05552 0.00000 0.00000 0.00000 0.00000 2.05553 R14 2.63719 -0.00001 0.00000 -0.00004 -0.00004 2.63715 R15 2.05392 -0.00001 0.00001 -0.00003 -0.00002 2.05390 R16 2.64318 -0.00006 0.00001 -0.00013 -0.00012 2.64305 R17 2.05327 -0.00001 0.00000 -0.00002 -0.00002 2.05325 R18 2.62833 -0.00003 0.00001 -0.00008 -0.00007 2.62826 R19 2.05412 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R20 2.05237 0.00001 0.00001 0.00000 0.00001 2.05238 R21 2.66446 -0.00001 -0.00000 -0.00003 -0.00003 2.66443 R22 2.66174 -0.00008 0.00000 -0.00022 -0.00021 2.66152 R23 2.62838 -0.00002 0.00000 -0.00006 -0.00006 2.62832 R24 2.05241 -0.00001 0.00001 -0.00005 -0.00004 2.05238 R25 2.64297 0.00002 0.00001 0.00005 0.00006 2.64303 R26 2.05412 -0.00000 0.00000 -0.00001 -0.00001 2.05411 R27 2.63729 -0.00004 -0.00000 -0.00013 -0.00013 2.63716 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63237 0.00004 0.00001 0.00011 0.00012 2.63249 R30 2.05391 -0.00000 0.00001 -0.00001 -0.00000 2.05391 R31 2.05554 -0.00001 0.00000 -0.00002 -0.00002 2.05552 A1 2.22911 -0.00001 -0.00001 0.00018 0.00017 2.22927 A2 2.04964 0.00001 0.00002 0.00006 0.00008 2.04972 A3 2.00444 -0.00000 -0.00001 -0.00024 -0.00025 2.00419 A4 2.16019 -0.00007 0.00001 -0.00058 -0.00057 2.15963 A5 2.09472 -0.00004 0.00002 -0.00069 -0.00067 2.09406 A6 2.02660 0.00018 -0.00001 0.00130 0.00129 2.02789 A7 2.16021 -0.00007 0.00001 -0.00065 -0.00064 2.15957 A8 2.02707 0.00013 -0.00001 0.00101 0.00100 2.02807 A9 2.09425 0.00001 0.00003 -0.00034 -0.00031 2.09395 A10 2.22934 -0.00008 -0.00002 -0.00006 -0.00008 2.22926 A11 2.04985 0.00001 0.00002 -0.00007 -0.00005 2.04980 A12 2.00399 0.00007 -0.00000 0.00013 0.00013 2.00412 A13 2.07376 0.00004 0.00000 0.00003 0.00003 2.07379 A14 2.15532 -0.00008 -0.00001 -0.00013 -0.00014 2.15518 A15 2.05411 0.00004 0.00001 0.00010 0.00011 2.05422 A16 2.11829 -0.00003 -0.00000 -0.00010 -0.00010 2.11819 A17 2.07590 0.00003 0.00001 0.00014 0.00014 2.07604 A18 2.08900 0.00001 -0.00000 -0.00004 -0.00004 2.08896 A19 2.09605 0.00001 -0.00000 0.00003 0.00003 2.09608 A20 2.08995 -0.00002 -0.00000 -0.00018 -0.00018 2.08977 A21 2.09718 0.00002 0.00000 0.00015 0.00015 2.09733 A22 2.08372 0.00000 0.00000 0.00001 0.00001 2.08372 A23 2.10067 -0.00001 -0.00000 0.00001 0.00001 2.10068 A24 2.09880 0.00000 0.00000 -0.00002 -0.00002 2.09878 A25 2.10318 -0.00002 0.00000 -0.00004 -0.00004 2.10313 A26 2.09331 0.00004 0.00001 0.00019 0.00019 2.09350 A27 2.08669 -0.00002 -0.00001 -0.00014 -0.00015 2.08655 A28 2.11102 -0.00000 -0.00001 0.00000 -0.00000 2.11102 A29 2.09229 -0.00000 0.00000 0.00011 0.00011 2.09240 A30 2.07987 0.00000 0.00000 -0.00012 -0.00011 2.07976 A31 2.15503 -0.00000 -0.00000 0.00015 0.00014 2.15517 A32 2.07401 -0.00002 -0.00000 -0.00019 -0.00019 2.07382 A33 2.05415 0.00002 0.00001 0.00004 0.00005 2.05419 A34 2.11104 -0.00000 -0.00000 -0.00000 -0.00001 2.11103 A35 2.09227 0.00000 0.00000 0.00011 0.00011 2.09238 A36 2.07988 -0.00000 0.00000 -0.00010 -0.00010 2.07978 A37 2.10317 -0.00001 0.00000 -0.00002 -0.00002 2.10314 A38 2.08653 -0.00000 -0.00000 -0.00004 -0.00004 2.08649 A39 2.09348 0.00002 0.00000 0.00006 0.00007 2.09355 A40 2.08370 0.00000 0.00000 0.00001 0.00001 2.08371 A41 2.09881 0.00001 0.00000 0.00002 0.00002 2.09883 A42 2.10068 -0.00001 -0.00001 -0.00003 -0.00003 2.10065 A43 2.09612 -0.00000 -0.00000 -0.00002 -0.00002 2.09610 A44 2.09720 0.00001 0.00000 0.00009 0.00010 2.09730 A45 2.08987 -0.00001 0.00000 -0.00008 -0.00007 2.08979 A46 2.11821 -0.00001 0.00000 -0.00000 -0.00000 2.11820 A47 2.07581 0.00003 0.00001 0.00018 0.00019 2.07600 A48 2.08916 -0.00002 -0.00001 -0.00017 -0.00018 2.08898 D1 -3.10256 -0.00074 -0.00029 -0.00072 -0.00101 -3.10356 D2 -0.02550 0.00071 0.00042 -0.00020 0.00022 -0.02528 D3 0.03970 -0.00072 -0.00026 0.00046 0.00020 0.03990 D4 3.11676 0.00072 0.00046 0.00097 0.00143 3.11818 D5 -0.03096 0.00002 -0.00031 0.00750 0.00719 -0.02376 D6 3.11040 0.00001 -0.00032 0.00706 0.00674 3.11714 D7 3.10999 0.00000 -0.00034 0.00635 0.00601 3.11600 D8 -0.03184 -0.00000 -0.00035 0.00591 0.00556 -0.02628 D9 2.93215 0.00279 0.00000 0.00000 0.00000 2.93215 D10 -0.14752 0.00141 -0.00068 -0.00024 -0.00092 -0.14845 D11 -0.14721 0.00141 -0.00069 -0.00043 -0.00112 -0.14833 D12 3.05630 0.00003 -0.00137 -0.00067 -0.00204 3.05426 D13 -3.10249 -0.00074 -0.00029 -0.00083 -0.00112 -3.10361 D14 0.03998 -0.00073 -0.00027 -0.00005 -0.00032 0.03966 D15 -0.02508 0.00070 0.00041 -0.00054 -0.00012 -0.02520 D16 3.11739 0.00071 0.00044 0.00024 0.00068 3.11807 D17 3.11176 0.00001 -0.00038 0.00538 0.00499 3.11676 D18 -0.02947 0.00002 -0.00037 0.00566 0.00529 -0.02418 D19 -0.03068 0.00000 -0.00041 0.00461 0.00421 -0.02648 D20 3.11127 0.00001 -0.00039 0.00489 0.00450 3.11577 D21 -3.13941 0.00001 0.00004 -0.00004 0.00000 -3.13941 D22 0.00137 0.00000 0.00002 -0.00005 -0.00003 0.00133 D23 0.00185 0.00000 0.00003 -0.00030 -0.00027 0.00157 D24 -3.14056 -0.00000 0.00001 -0.00032 -0.00031 -3.14087 D25 3.13954 -0.00000 -0.00003 0.00011 0.00007 3.13962 D26 -0.00512 -0.00000 -0.00007 0.00040 0.00033 -0.00479 D27 -0.00169 0.00000 -0.00002 0.00039 0.00037 -0.00133 D28 3.13682 0.00000 -0.00006 0.00068 0.00062 3.13744 D29 -0.00104 0.00000 -0.00001 0.00032 0.00031 -0.00073 D30 3.14088 0.00001 -0.00000 0.00036 0.00036 3.14124 D31 3.14138 0.00001 0.00001 0.00034 0.00035 -3.14146 D32 0.00011 0.00001 0.00002 0.00038 0.00039 0.00050 D33 0.00002 -0.00001 -0.00001 -0.00042 -0.00043 -0.00040 D34 -3.14156 0.00001 0.00002 0.00051 0.00053 -3.14103 D35 3.14129 -0.00002 -0.00002 -0.00045 -0.00047 3.14081 D36 -0.00029 0.00001 0.00001 0.00047 0.00048 0.00019 D37 0.00012 0.00002 0.00002 0.00050 0.00052 0.00064 D38 -3.14042 0.00002 0.00003 0.00056 0.00060 -3.13983 D39 -3.14148 -0.00001 -0.00001 -0.00042 -0.00043 3.14127 D40 0.00116 -0.00001 0.00001 -0.00037 -0.00036 0.00080 D41 0.00074 -0.00001 -0.00000 -0.00050 -0.00050 0.00024 D42 -3.13780 -0.00001 0.00004 -0.00079 -0.00075 -3.13855 D43 3.14129 -0.00001 -0.00002 -0.00055 -0.00057 3.14072 D44 0.00275 -0.00001 0.00002 -0.00085 -0.00083 0.00193 D45 3.13959 -0.00000 -0.00003 0.00021 0.00018 3.13976 D46 -0.00531 -0.00000 -0.00007 0.00076 0.00069 -0.00461 D47 -0.00177 0.00000 -0.00002 0.00064 0.00062 -0.00115 D48 3.13652 0.00001 -0.00005 0.00119 0.00114 3.13766 D49 -3.13915 0.00000 0.00003 -0.00033 -0.00030 -3.13945 D50 0.00110 0.00001 0.00002 0.00013 0.00016 0.00126 D51 0.00222 -0.00001 0.00002 -0.00074 -0.00072 0.00150 D52 -3.14072 0.00000 0.00001 -0.00028 -0.00027 -3.14099 D53 0.00046 -0.00001 -0.00000 -0.00040 -0.00040 0.00006 D54 3.14095 -0.00001 -0.00001 -0.00022 -0.00024 3.14072 D55 -3.13786 -0.00001 0.00003 -0.00095 -0.00091 -3.13877 D56 0.00264 -0.00001 0.00002 -0.00077 -0.00075 0.00189 D57 0.00048 0.00001 0.00001 0.00023 0.00025 0.00073 D58 3.14147 -0.00000 -0.00000 -0.00007 -0.00008 3.14139 D59 -3.14002 0.00001 0.00003 0.00006 0.00008 -3.13993 D60 0.00097 -0.00000 0.00001 -0.00025 -0.00024 0.00073 D61 -0.00004 -0.00001 -0.00001 -0.00033 -0.00034 -0.00038 D62 3.14116 -0.00001 -0.00002 -0.00031 -0.00033 3.14083 D63 -3.14103 0.00000 0.00001 -0.00002 -0.00002 -3.14104 D64 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D65 -0.00134 0.00001 -0.00001 0.00060 0.00059 -0.00075 D66 -3.14158 0.00000 0.00000 0.00013 0.00014 -3.14145 D67 3.14064 0.00001 0.00000 0.00058 0.00058 3.14122 D68 0.00040 0.00000 0.00001 0.00011 0.00012 0.00052 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.022591 0.001800 NO RMS Displacement 0.006097 0.001200 NO Predicted change in Energy=-1.011733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370791 -0.680725 0.049065 2 6 0 0.458964 0.194591 0.664269 3 6 0 1.662571 -0.194829 1.359145 4 6 0 2.609989 0.680598 1.770480 5 6 0 3.875687 0.380763 2.438447 6 6 0 4.742492 1.443473 2.759210 7 6 0 5.962293 1.218070 3.393178 8 6 0 6.348814 -0.081072 3.725308 9 6 0 5.500970 -1.149627 3.416185 10 6 0 4.283332 -0.924284 2.782985 11 1 0 3.640592 -1.769727 2.555691 12 1 0 5.792226 -2.165083 3.672230 13 1 0 7.299025 -0.261728 4.220298 14 1 0 6.611010 2.057868 3.628144 15 1 0 4.447882 2.458783 2.503236 16 1 0 2.425697 1.740852 1.593097 17 6 0 -1.582093 -0.380801 -0.713109 18 6 0 -2.084178 0.924266 -0.893889 19 6 0 -3.241457 1.149689 -1.631690 20 6 0 -3.933143 0.081210 -2.211425 21 6 0 -3.452283 -1.217958 -2.042827 22 6 0 -2.293366 -1.443449 -1.303459 23 1 0 -1.924392 -2.458769 -1.176370 24 1 0 -3.980181 -2.057695 -2.487206 25 1 0 -4.836915 0.261894 -2.786840 26 1 0 -3.608695 2.165196 -1.755888 27 1 0 -1.565796 1.769673 -0.451038 28 1 0 -0.124930 -1.740961 0.119839 29 1 0 0.264766 1.264967 0.601608 30 1 0 1.814248 -1.265185 1.495829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353937 0.000000 3 C 2.467177 1.443319 0.000000 4 C 3.701555 2.467147 1.353946 0.000000 5 C 4.986830 3.854396 2.528653 1.462215 0.000000 6 C 6.164638 4.929209 3.759007 2.471262 1.408400 7 C 7.409214 6.227446 4.961974 3.762974 2.442646 8 C 7.682931 6.643515 5.250957 4.287226 2.825891 9 C 6.784905 5.899305 4.458292 3.796820 2.437131 10 C 5.403193 4.512941 3.070475 2.529998 1.409974 11 H 4.853894 4.190320 2.797247 2.771785 2.166477 12 H 7.301604 6.561980 5.127018 4.673455 3.417115 13 H 8.740755 7.722694 6.321415 5.373699 3.912419 14 H 8.309948 7.078420 5.891524 4.621251 3.421995 15 H 6.252924 4.941642 4.013547 2.660211 2.156332 16 H 4.008543 2.668649 2.093790 1.090673 2.160308 17 C 1.462230 2.528667 3.854434 4.986816 6.348201 18 C 2.529992 3.070481 4.512944 5.403096 6.849807 19 C 3.796852 4.458336 5.899349 6.784853 8.234744 20 C 4.287274 5.251007 6.643582 7.682929 9.093342 21 C 3.763008 4.962007 6.227514 7.409248 8.737097 22 C 2.471308 3.759048 4.929294 6.164702 7.442232 23 H 2.660227 4.013559 4.941716 6.253011 7.400727 24 H 4.621301 5.891570 7.078512 8.310023 9.587638 25 H 5.373747 6.321472 7.722765 8.740758 10.160078 26 H 4.673452 5.127016 6.561966 7.301461 8.763141 27 H 2.771749 2.797221 4.190272 4.853700 6.315690 28 H 1.090669 2.093728 2.668625 4.008533 5.087493 29 H 2.120130 1.089652 2.158408 2.684738 4.146631 30 H 2.684979 2.158526 1.089656 2.120072 2.801286 6 7 8 9 10 6 C 0.000000 7 C 1.393067 0.000000 8 C 2.416165 1.395521 0.000000 9 C 2.780480 2.412330 1.398644 0.000000 10 C 2.411983 2.789430 2.421816 1.390814 0.000000 11 H 3.402977 3.875385 3.399121 2.141490 1.086072 12 H 3.867457 3.398899 2.157709 1.086986 2.146416 13 H 3.402697 2.158884 1.086532 2.160547 3.405767 14 H 2.150323 1.086878 2.157140 3.400756 3.876288 15 H 1.087737 2.150537 3.399686 3.868216 3.398599 16 H 2.610707 4.002637 4.822507 4.597371 3.459710 17 C 7.442133 8.737033 9.093331 8.234801 6.849910 18 C 7.760034 9.122005 9.667629 8.967288 7.581671 19 C 9.116455 10.486324 11.053756 10.353644 8.967340 20 C 10.091066 11.429072 11.873912 11.053843 9.667762 21 C 9.863929 11.140853 11.429146 10.486478 9.122195 22 C 8.622232 9.863974 10.091176 9.116635 7.760252 23 H 8.669695 9.828515 9.905848 8.828443 7.521102 24 H 10.764204 12.006762 12.214357 11.205661 9.866367 25 H 11.131928 12.479174 12.947827 12.138442 10.752157 26 H 9.520994 10.909342 11.586252 10.987466 9.614071 27 H 7.085661 8.470796 9.138281 8.568367 7.206151 28 H 6.387385 7.518304 7.593681 6.547238 5.214603 29 H 4.973645 6.344831 6.970292 6.416381 5.069526 30 H 4.184205 5.193531 5.189893 4.158490 2.805238 11 12 13 14 15 11 H 0.000000 12 H 2.456114 0.000000 13 H 4.292914 2.488691 0.000000 14 H 4.962260 4.301821 2.490890 0.000000 15 H 4.305202 4.955193 4.298662 2.470886 0.000000 16 H 3.837541 5.559913 5.887430 4.664629 2.330881 17 C 6.315901 8.763301 10.160066 9.587519 7.400588 18 C 7.206261 9.614118 10.752023 9.866111 7.520838 19 C 8.568533 10.987571 12.138353 11.205435 8.828209 20 C 9.138535 11.586459 12.947828 12.214209 9.905678 21 C 8.471109 10.909623 12.479251 12.006698 9.828413 22 C 7.085997 9.521294 11.132039 10.764192 8.669645 23 H 6.735882 9.118189 10.909740 10.785937 8.850292 24 H 9.142752 11.552062 13.245248 12.903825 10.785885 25 H 10.224394 12.672349 14.023380 13.245094 10.909567 26 H 9.307282 11.687305 12.672139 11.551697 9.117827 27 H 6.976693 9.307209 10.224139 9.142371 6.735497 28 H 4.484791 6.914629 8.609122 8.491890 6.650491 29 H 4.942065 7.193523 8.056458 7.075552 4.747614 30 H 2.171037 4.622861 6.205839 6.212759 4.671063 16 17 18 19 20 16 H 0.000000 17 C 5.087473 0.000000 18 C 5.214489 1.409955 0.000000 19 C 6.547165 2.437147 1.390849 0.000000 20 C 7.593658 2.825923 2.421841 1.398631 0.000000 21 C 7.518321 2.442660 2.789425 2.412309 1.395525 22 C 6.387438 1.408418 2.411966 2.780464 2.416166 23 H 6.650567 2.156322 3.398566 3.868197 3.399693 24 H 8.491944 3.422020 3.876284 3.400725 2.157124 25 H 8.609106 3.912452 3.405812 2.160563 1.086532 26 H 6.914453 3.417105 2.146416 1.086988 2.157725 27 H 4.484567 2.166446 1.086071 2.141532 3.399147 28 H 4.560615 2.160362 3.459731 4.597441 4.822613 29 H 2.424694 2.801414 2.805375 4.158667 5.190074 30 H 3.069135 4.146887 5.069732 6.416631 6.970582 21 22 23 24 25 21 C 0.000000 22 C 1.393054 0.000000 23 H 2.150537 1.087735 0.000000 24 H 1.086880 2.150326 2.470915 0.000000 25 H 2.158871 3.402684 4.298652 2.490837 0.000000 26 H 3.398901 3.867441 4.955176 4.301818 2.488763 27 H 3.875379 3.402959 4.305162 4.962256 4.292969 28 H 4.002741 2.610825 2.330981 4.664758 5.887531 29 H 5.193688 4.184355 4.671169 6.212924 6.206036 30 H 6.345129 4.973960 4.747917 7.075878 8.056748 26 27 28 29 30 26 H 0.000000 27 H 2.456117 0.000000 28 H 5.559950 3.837519 0.000000 29 H 4.622976 2.171117 3.069131 0.000000 30 H 7.193712 4.942201 2.424896 3.098741 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5521853 0.1443247 0.1368685 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0959676592 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000171 0.000061 -0.000205 Rot= 1.000000 0.000009 0.000002 0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.116782938 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001394695 -0.000268343 0.002262577 2 6 0.001486059 0.000510765 -0.002210378 3 6 0.001179507 -0.000502096 -0.002370156 4 6 -0.001265528 0.000267507 0.002325296 5 6 0.000015117 -0.000000357 0.000006934 6 6 -0.000001556 0.000008000 0.000002292 7 6 0.000003357 -0.000004843 -0.000006488 8 6 -0.000002713 -0.000011720 0.000004315 9 6 0.000020778 0.000005039 0.000027315 10 6 -0.000024439 -0.000002097 -0.000011529 11 1 -0.000003425 0.000002928 -0.000009107 12 1 -0.000002181 -0.000003526 -0.000008219 13 1 0.000004114 0.000007983 -0.000001632 14 1 0.000001923 -0.000000547 0.000001877 15 1 -0.000000408 -0.000002789 0.000001105 16 1 -0.000005222 0.000000883 -0.000001471 17 6 -0.000010850 -0.000015484 -0.000016377 18 6 -0.000001193 0.000008822 0.000009946 19 6 -0.000006495 0.000001986 -0.000001783 20 6 -0.000002881 0.000006042 0.000008021 21 6 -0.000004135 0.000004447 -0.000011481 22 6 0.000019498 -0.000002770 0.000013567 23 1 -0.000003119 -0.000000713 0.000000189 24 1 0.000000325 -0.000000811 0.000000459 25 1 -0.000000432 -0.000003872 -0.000002019 26 1 0.000003923 0.000001161 -0.000001982 27 1 0.000007495 -0.000000981 0.000001819 28 1 -0.000001341 -0.000005766 -0.000003692 29 1 -0.000000201 -0.000002785 -0.000000223 30 1 -0.000011281 0.000003937 -0.000009173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370156 RMS 0.000566054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002790142 RMS 0.000328434 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 15 out of 31 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= -9.84D-07 DEPred=-1.01D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.9424D+00 5.0457D-02 Trust test= 9.73D-01 RLast= 1.68D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00141 0.00141 0.01557 0.01631 0.01697 Eigenvalues --- 0.01750 0.01754 0.01760 0.01764 0.01766 Eigenvalues --- 0.01774 0.01818 0.01937 0.02068 0.02102 Eigenvalues --- 0.02141 0.02335 0.02412 0.02416 0.02593 Eigenvalues --- 0.02622 0.02672 0.02695 0.02766 0.02792 Eigenvalues --- 0.03163 0.11052 0.12027 0.13081 0.14078 Eigenvalues --- 0.15010 0.15490 0.15819 0.15967 0.15998 Eigenvalues --- 0.16001 0.16006 0.16027 0.16074 0.16121 Eigenvalues --- 0.17302 0.17720 0.20233 0.21257 0.21927 Eigenvalues --- 0.21992 0.22086 0.22280 0.22812 0.23631 Eigenvalues --- 0.24898 0.26586 0.31379 0.32754 0.34088 Eigenvalues --- 0.34307 0.34792 0.34799 0.34810 0.34812 Eigenvalues --- 0.34814 0.34816 0.34818 0.34823 0.34830 Eigenvalues --- 0.34865 0.35036 0.35411 0.35813 0.36113 Eigenvalues --- 0.38270 0.38363 0.39592 0.40465 0.41644 Eigenvalues --- 0.41798 0.42056 0.42384 0.43540 0.44098 Eigenvalues --- 0.49470 0.62720 0.646041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.15237704D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09536 -0.09536 Iteration 1 RMS(Cart)= 0.00090053 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55857 0.00001 -0.00004 0.00004 0.00000 2.55857 R2 2.76321 -0.00000 0.00003 -0.00000 0.00003 2.76324 R3 2.06106 0.00001 -0.00001 0.00002 0.00002 2.06108 R4 2.72748 -0.00004 0.00009 -0.00021 -0.00012 2.72736 R5 2.05914 -0.00000 0.00001 -0.00001 -0.00000 2.05914 R6 2.55859 -0.00000 -0.00004 0.00002 -0.00002 2.55857 R7 2.05915 -0.00001 0.00002 -0.00003 -0.00001 2.05914 R8 2.76319 0.00001 -0.00001 0.00006 0.00006 2.76325 R9 2.06107 0.00000 -0.00000 0.00001 0.00001 2.06108 R10 2.66149 0.00000 -0.00002 0.00001 -0.00001 2.66148 R11 2.66447 -0.00000 -0.00001 0.00002 0.00000 2.66447 R12 2.63252 0.00001 -0.00000 0.00002 0.00001 2.63253 R13 2.05553 -0.00000 0.00000 -0.00001 -0.00001 2.05552 R14 2.63715 0.00000 -0.00000 0.00000 -0.00000 2.63715 R15 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64305 -0.00000 -0.00001 0.00001 -0.00000 2.64305 R17 2.05325 0.00000 -0.00000 0.00000 0.00000 2.05325 R18 2.62826 0.00002 -0.00001 0.00005 0.00004 2.62830 R19 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R20 2.05238 0.00000 0.00000 -0.00001 -0.00000 2.05237 R21 2.66443 0.00000 -0.00000 0.00003 0.00002 2.66445 R22 2.66152 -0.00001 -0.00002 -0.00001 -0.00004 2.66149 R23 2.62832 0.00000 -0.00001 0.00001 0.00000 2.62832 R24 2.05238 0.00000 -0.00000 0.00001 0.00000 2.05238 R25 2.64303 0.00000 0.00001 0.00000 0.00001 2.64304 R26 2.05411 -0.00000 -0.00000 0.00000 0.00000 2.05411 R27 2.63716 0.00001 -0.00001 0.00002 0.00001 2.63717 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63249 0.00001 0.00001 0.00002 0.00003 2.63252 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 2.22927 -0.00003 0.00002 -0.00012 -0.00011 2.22917 A2 2.04972 0.00002 0.00001 0.00008 0.00009 2.04981 A3 2.00419 0.00001 -0.00002 0.00005 0.00002 2.00421 A4 2.15963 0.00005 -0.00005 0.00019 0.00014 2.15976 A5 2.09406 0.00006 -0.00006 -0.00006 -0.00012 2.09394 A6 2.02789 -0.00003 0.00012 -0.00013 -0.00001 2.02788 A7 2.15957 0.00006 -0.00006 0.00030 0.00024 2.15981 A8 2.02807 -0.00006 0.00009 -0.00029 -0.00019 2.02788 A9 2.09395 0.00007 -0.00003 -0.00002 -0.00005 2.09390 A10 2.22926 -0.00003 -0.00001 -0.00009 -0.00010 2.22916 A11 2.04980 0.00001 -0.00000 0.00004 0.00004 2.04984 A12 2.00412 0.00002 0.00001 0.00005 0.00007 2.00419 A13 2.07379 0.00003 0.00000 0.00006 0.00007 2.07386 A14 2.15518 -0.00003 -0.00001 -0.00006 -0.00007 2.15510 A15 2.05422 0.00000 0.00001 -0.00000 0.00001 2.05422 A16 2.11819 -0.00001 -0.00001 -0.00001 -0.00002 2.11817 A17 2.07604 0.00000 0.00001 -0.00000 0.00001 2.07605 A18 2.08896 0.00000 -0.00000 0.00002 0.00001 2.08897 A19 2.09608 0.00001 0.00000 0.00003 0.00003 2.09611 A20 2.08977 -0.00000 -0.00002 0.00001 -0.00001 2.08976 A21 2.09733 -0.00001 0.00001 -0.00003 -0.00002 2.09731 A22 2.08372 -0.00000 0.00000 -0.00001 -0.00001 2.08372 A23 2.10068 -0.00001 0.00000 -0.00005 -0.00005 2.10063 A24 2.09878 0.00001 -0.00000 0.00006 0.00005 2.09884 A25 2.10313 -0.00000 -0.00000 -0.00001 -0.00001 2.10312 A26 2.09350 0.00001 0.00002 0.00003 0.00005 2.09355 A27 2.08655 -0.00000 -0.00001 -0.00002 -0.00004 2.08651 A28 2.11102 0.00000 -0.00000 0.00001 0.00001 2.11103 A29 2.09240 -0.00001 0.00001 -0.00004 -0.00003 2.09237 A30 2.07976 0.00001 -0.00001 0.00003 0.00002 2.07978 A31 2.15517 -0.00003 0.00001 -0.00010 -0.00009 2.15508 A32 2.07382 0.00002 -0.00002 0.00007 0.00005 2.07387 A33 2.05419 0.00001 0.00000 0.00004 0.00004 2.05423 A34 2.11103 -0.00000 -0.00000 0.00000 -0.00000 2.11103 A35 2.09238 -0.00001 0.00001 -0.00005 -0.00003 2.09235 A36 2.07978 0.00001 -0.00001 0.00004 0.00004 2.07981 A37 2.10314 -0.00001 -0.00000 -0.00002 -0.00003 2.10312 A38 2.08649 0.00000 -0.00000 0.00000 -0.00000 2.08649 A39 2.09355 0.00000 0.00001 0.00002 0.00003 2.09358 A40 2.08371 0.00000 0.00000 0.00001 0.00001 2.08372 A41 2.09883 0.00000 0.00000 0.00002 0.00002 2.09885 A42 2.10065 -0.00001 -0.00000 -0.00003 -0.00003 2.10062 A43 2.09610 0.00000 -0.00000 0.00002 0.00002 2.09611 A44 2.09730 -0.00000 0.00001 -0.00001 -0.00000 2.09730 A45 2.08979 -0.00000 -0.00001 -0.00001 -0.00002 2.08978 A46 2.11820 -0.00001 -0.00000 -0.00004 -0.00005 2.11816 A47 2.07600 0.00001 0.00002 0.00002 0.00004 2.07604 A48 2.08898 0.00000 -0.00002 0.00002 0.00001 2.08899 D1 -3.10356 -0.00071 -0.00010 -0.00005 -0.00014 -3.10371 D2 -0.02528 0.00071 0.00002 -0.00006 -0.00004 -0.02532 D3 0.03990 -0.00071 0.00002 -0.00017 -0.00015 0.03975 D4 3.11818 0.00071 0.00014 -0.00018 -0.00005 3.11814 D5 -0.02376 0.00000 0.00069 -0.00070 -0.00002 -0.02378 D6 3.11714 0.00000 0.00064 -0.00057 0.00007 3.11721 D7 3.11600 -0.00000 0.00057 -0.00058 -0.00001 3.11599 D8 -0.02628 0.00000 0.00053 -0.00045 0.00008 -0.02620 D9 2.93215 0.00279 0.00000 0.00000 0.00000 2.93215 D10 -0.14845 0.00142 -0.00009 0.00013 0.00004 -0.14841 D11 -0.14833 0.00142 -0.00011 0.00001 -0.00010 -0.14843 D12 3.05426 0.00005 -0.00019 0.00014 -0.00006 3.05420 D13 -3.10361 -0.00071 -0.00011 0.00002 -0.00008 -3.10369 D14 0.03966 -0.00071 -0.00003 0.00019 0.00016 0.03982 D15 -0.02520 0.00071 -0.00001 -0.00011 -0.00012 -0.02532 D16 3.11807 0.00071 0.00007 0.00005 0.00012 3.11819 D17 3.11676 0.00000 0.00048 0.00099 0.00146 3.11822 D18 -0.02418 0.00000 0.00050 0.00096 0.00146 -0.02272 D19 -0.02648 0.00000 0.00040 0.00082 0.00122 -0.02525 D20 3.11577 0.00000 0.00043 0.00080 0.00123 3.11699 D21 -3.13941 0.00000 0.00000 -0.00004 -0.00004 -3.13945 D22 0.00133 -0.00000 -0.00000 -0.00007 -0.00007 0.00127 D23 0.00157 0.00000 -0.00003 -0.00002 -0.00005 0.00153 D24 -3.14087 -0.00000 -0.00003 -0.00004 -0.00007 -3.14094 D25 3.13962 0.00000 0.00001 0.00015 0.00016 3.13978 D26 -0.00479 0.00000 0.00003 0.00031 0.00034 -0.00445 D27 -0.00133 0.00000 0.00003 0.00012 0.00016 -0.00117 D28 3.13744 0.00000 0.00006 0.00028 0.00034 3.13779 D29 -0.00073 -0.00000 0.00003 -0.00009 -0.00006 -0.00079 D30 3.14124 -0.00000 0.00003 -0.00007 -0.00004 3.14120 D31 -3.14146 -0.00000 0.00003 -0.00007 -0.00004 -3.14150 D32 0.00050 -0.00000 0.00004 -0.00005 -0.00001 0.00049 D33 -0.00040 0.00000 -0.00004 0.00010 0.00006 -0.00035 D34 -3.14103 -0.00000 0.00005 -0.00010 -0.00005 -3.14108 D35 3.14081 0.00000 -0.00005 0.00008 0.00003 3.14085 D36 0.00019 -0.00000 0.00005 -0.00012 -0.00007 0.00011 D37 0.00064 0.00000 0.00005 0.00001 0.00006 0.00070 D38 -3.13983 -0.00000 0.00006 -0.00031 -0.00026 -3.14008 D39 3.14127 0.00000 -0.00004 0.00021 0.00017 3.14143 D40 0.00080 -0.00000 -0.00003 -0.00011 -0.00015 0.00065 D41 0.00024 -0.00000 -0.00005 -0.00012 -0.00017 0.00008 D42 -3.13855 -0.00000 -0.00007 -0.00028 -0.00035 -3.13890 D43 3.14072 0.00000 -0.00005 0.00020 0.00015 3.14086 D44 0.00193 0.00000 -0.00008 0.00004 -0.00004 0.00189 D45 3.13976 0.00000 0.00002 0.00006 0.00007 3.13984 D46 -0.00461 0.00000 0.00007 0.00010 0.00017 -0.00445 D47 -0.00115 -0.00000 0.00006 -0.00007 -0.00001 -0.00116 D48 3.13766 0.00000 0.00011 -0.00003 0.00008 3.13774 D49 -3.13945 -0.00000 -0.00003 -0.00005 -0.00008 -3.13953 D50 0.00126 0.00000 0.00002 -0.00002 -0.00000 0.00125 D51 0.00150 0.00000 -0.00007 0.00007 0.00000 0.00150 D52 -3.14099 0.00000 -0.00003 0.00011 0.00008 -3.14091 D53 0.00006 0.00000 -0.00004 0.00009 0.00005 0.00011 D54 3.14072 0.00000 -0.00002 0.00014 0.00012 3.14084 D55 -3.13877 -0.00000 -0.00009 0.00005 -0.00004 -3.13881 D56 0.00189 0.00000 -0.00007 0.00010 0.00003 0.00192 D57 0.00073 -0.00000 0.00002 -0.00010 -0.00008 0.00065 D58 3.14139 0.00000 -0.00001 0.00003 0.00002 3.14141 D59 -3.13993 -0.00000 0.00001 -0.00016 -0.00015 -3.14008 D60 0.00073 -0.00000 -0.00002 -0.00002 -0.00005 0.00068 D61 -0.00038 0.00000 -0.00003 0.00010 0.00007 -0.00031 D62 3.14083 0.00000 -0.00003 0.00004 0.00000 3.14083 D63 -3.14104 -0.00000 -0.00000 -0.00003 -0.00003 -3.14108 D64 0.00017 -0.00000 -0.00000 -0.00010 -0.00010 0.00007 D65 -0.00075 -0.00000 0.00006 -0.00009 -0.00003 -0.00078 D66 -3.14145 -0.00000 0.00001 -0.00012 -0.00011 -3.14156 D67 3.14122 -0.00000 0.00006 -0.00002 0.00003 3.14125 D68 0.00052 -0.00000 0.00001 -0.00006 -0.00005 0.00048 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004451 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-4.367482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370746 -0.680842 0.049113 2 6 0 0.459174 0.194671 0.663813 3 6 0 1.662686 -0.194372 1.358930 4 6 0 2.610327 0.681002 1.769831 5 6 0 3.875866 0.381024 2.438104 6 6 0 4.742312 1.443672 2.760013 7 6 0 5.961880 1.218026 3.394359 8 6 0 6.348492 -0.081266 3.725791 9 6 0 5.500997 -1.149765 3.415529 10 6 0 4.283639 -0.924200 2.781826 11 1 0 3.641289 -1.769614 2.553336 12 1 0 5.792381 -2.165385 3.670785 13 1 0 7.298556 -0.262037 4.221024 14 1 0 6.610350 2.057775 3.630189 15 1 0 4.447629 2.459104 2.504626 16 1 0 2.426306 1.741236 1.592027 17 6 0 -1.582070 -0.380982 -0.713082 18 6 0 -2.083809 0.924172 -0.894294 19 6 0 -3.241149 1.149642 -1.631986 20 6 0 -3.933255 0.081105 -2.211119 21 6 0 -3.452711 -1.218133 -2.042107 22 6 0 -2.293715 -1.443679 -1.302849 23 1 0 -1.925059 -2.459063 -1.175358 24 1 0 -3.980946 -2.057903 -2.486026 25 1 0 -4.837065 0.261777 -2.786479 26 1 0 -3.608048 2.165219 -1.756615 27 1 0 -1.565030 1.769588 -0.451922 28 1 0 -0.125081 -1.741104 0.120325 29 1 0 0.265017 1.265017 0.600541 30 1 0 1.814120 -1.264684 1.496179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353938 0.000000 3 C 2.467209 1.443254 0.000000 4 C 3.701660 2.467236 1.353936 0.000000 5 C 4.986838 3.854428 2.528609 1.462246 0.000000 6 C 6.164893 4.929435 3.759031 2.471332 1.408394 7 C 7.409354 6.227592 4.961946 3.763030 2.442632 8 C 7.682813 6.643487 5.250867 4.287273 2.825904 9 C 6.784543 5.899104 4.458140 3.796842 2.437156 10 C 5.402800 4.512691 3.070289 2.529976 1.409976 11 H 4.853141 4.189817 2.796938 2.771693 2.166460 12 H 7.300993 6.561618 5.126787 4.673437 3.417123 13 H 8.740620 7.722660 6.321328 5.373747 3.912434 14 H 8.310225 7.078666 5.891533 4.621322 3.421983 15 H 6.253443 4.942067 4.013660 2.660310 2.156330 16 H 4.008809 2.668905 2.093807 1.090677 2.160382 17 C 1.462246 2.528615 3.854413 4.986869 6.348204 18 C 2.529955 3.070282 4.512691 5.402925 6.849643 19 C 3.796838 4.458144 5.899114 6.784670 8.234580 20 C 4.287270 5.250863 6.643470 7.682858 9.093272 21 C 3.763030 4.961942 6.227554 7.409320 8.737141 22 C 2.471342 3.759036 4.929396 6.164841 7.442312 23 H 2.660316 4.013654 4.941999 6.253308 7.400941 24 H 4.621338 5.891540 7.078631 8.310162 9.587748 25 H 5.373744 6.321327 7.722646 8.740673 10.160003 26 H 4.673418 5.126775 6.561625 7.301158 8.762875 27 H 2.771634 2.796896 4.189805 4.853329 6.315354 28 H 1.090677 2.093790 2.668826 4.008731 5.087544 29 H 2.120056 1.089652 2.158344 2.684919 4.146843 30 H 2.684867 2.158339 1.089651 2.120030 2.801138 6 7 8 9 10 6 C 0.000000 7 C 1.393075 0.000000 8 C 2.416191 1.395520 0.000000 9 C 2.780507 2.412322 1.398643 0.000000 10 C 2.411985 2.789412 2.421823 1.390835 0.000000 11 H 3.402965 3.875365 3.399136 2.141520 1.086070 12 H 3.867485 3.398913 2.157739 1.086988 2.146413 13 H 3.402702 2.158857 1.086533 2.160579 3.405800 14 H 2.150325 1.086880 2.157129 3.400744 3.876271 15 H 1.087733 2.150548 3.399707 3.868239 3.398600 16 H 2.610866 4.002804 4.822656 4.597476 3.459748 17 C 7.442416 8.737224 9.093252 8.234458 6.849526 18 C 7.760139 9.122061 9.667460 8.966888 7.581209 19 C 9.116565 10.486399 11.053602 10.353251 8.966883 20 C 10.091293 11.429246 11.873820 11.053476 9.667341 21 C 9.864277 11.141120 11.429117 10.486151 9.121833 22 C 8.622605 9.864243 10.091142 9.116305 7.759898 23 H 8.670196 9.828891 9.905898 8.828183 7.520840 24 H 10.764626 12.007099 12.214379 11.205370 9.866048 25 H 11.132157 12.479359 12.947743 12.138076 10.751735 26 H 9.520980 10.909318 11.586033 10.987033 9.613567 27 H 7.085570 8.470682 9.137985 8.567878 7.205591 28 H 6.387665 7.518433 7.593524 6.546817 5.214186 29 H 4.974073 6.345224 6.970533 6.416449 5.069516 30 H 4.184110 5.193347 5.189623 4.158146 2.804878 11 12 13 14 15 11 H 0.000000 12 H 2.456119 0.000000 13 H 4.292968 2.488787 0.000000 14 H 4.962242 4.301837 2.490831 0.000000 15 H 4.305185 4.955218 4.298653 2.470895 0.000000 16 H 3.837496 5.559981 5.887576 4.664819 2.331077 17 C 6.315161 8.762699 10.159973 9.587872 7.401149 18 C 7.205510 9.613515 10.751852 9.866326 7.521193 19 C 8.567784 10.986966 12.138201 11.205678 8.828565 20 C 9.137774 11.585832 12.947733 12.214570 9.906177 21 C 8.470364 10.908994 12.479210 12.007153 9.829050 22 C 7.085243 9.520653 11.131986 10.764638 8.670312 23 H 6.735185 9.117577 10.909763 10.786487 8.851090 24 H 9.142032 11.551441 13.245256 12.904358 10.786605 25 H 10.223633 12.671720 14.023294 13.245473 10.910068 26 H 9.306528 11.686695 12.671927 11.551834 9.118030 27 H 6.975907 9.306568 10.223848 9.142402 6.735627 28 H 4.483960 6.913909 8.608935 8.492153 6.651039 29 H 4.941822 7.193455 8.056703 7.076050 4.748224 30 H 2.170502 4.622416 6.205572 6.212613 4.671075 16 17 18 19 20 16 H 0.000000 17 C 5.087673 0.000000 18 C 5.214452 1.409967 0.000000 19 C 6.547082 2.437158 1.390850 0.000000 20 C 7.593679 2.825900 2.421826 1.398634 0.000000 21 C 7.518486 2.442627 2.789416 2.412325 1.395531 22 C 6.387690 1.408399 2.411990 2.780517 2.416198 23 H 6.650963 2.156330 3.398600 3.868249 3.399722 24 H 8.492164 3.421988 3.876276 3.400740 2.157129 25 H 8.609104 3.912431 3.405812 2.160580 1.086533 26 H 6.914231 3.417117 2.146415 1.086988 2.157745 27 H 4.484338 2.166437 1.086072 2.141556 3.399153 28 H 4.560940 2.160396 3.459734 4.597486 4.822682 29 H 2.425077 2.801187 2.804940 4.158207 5.189660 30 H 3.069124 4.146790 5.069448 6.416395 6.970475 21 22 23 24 25 21 C 0.000000 22 C 1.393071 0.000000 23 H 2.150555 1.087735 0.000000 24 H 1.086881 2.150332 2.470922 0.000000 25 H 2.158856 3.402700 4.298659 2.490809 0.000000 26 H 3.398926 3.867495 4.955229 4.301843 2.488814 27 H 3.875372 3.402961 4.305168 4.962250 4.293003 28 H 4.002841 2.610912 2.331132 4.664882 5.887600 29 H 5.193373 4.184141 4.671083 6.212640 6.205614 30 H 6.345167 4.974023 4.748169 7.076012 8.056644 26 27 28 29 30 26 H 0.000000 27 H 2.456150 0.000000 28 H 5.559974 3.837430 0.000000 29 H 4.622465 2.170562 3.069128 0.000000 30 H 7.193386 4.941716 2.424964 3.098593 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5522753 0.1443283 0.1368694 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0989131984 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000003 -0.000002 0.000010 Rot= 1.000000 -0.000007 -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) = -618.116782984 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001394107 -0.000274159 0.002256235 2 6 0.001457119 0.000553564 -0.002221519 3 6 0.001200166 -0.000556432 -0.002374812 4 6 -0.001258327 0.000279332 0.002335939 5 6 -0.000001816 -0.000004626 0.000000518 6 6 0.000004186 0.000003366 -0.000001527 7 6 -0.000001713 0.000002698 -0.000003438 8 6 -0.000003473 -0.000008125 0.000004119 9 6 0.000010231 0.000002301 0.000001170 10 6 -0.000007527 0.000001457 -0.000002442 11 1 -0.000001302 0.000000859 -0.000001788 12 1 -0.000001706 -0.000000331 -0.000000931 13 1 0.000001002 0.000003139 -0.000000048 14 1 0.000001072 -0.000000812 0.000001397 15 1 -0.000000781 -0.000000229 0.000001308 16 1 -0.000003100 -0.000000344 0.000001925 17 6 0.000001262 -0.000001314 0.000001163 18 6 0.000000010 0.000000208 -0.000000317 19 6 0.000000374 -0.000001149 -0.000000465 20 6 0.000001922 -0.000001165 -0.000000632 21 6 -0.000001777 0.000003335 -0.000001781 22 6 0.000000796 0.000000900 0.000005354 23 1 -0.000000170 0.000000325 -0.000001888 24 1 0.000000294 0.000000660 -0.000000616 25 1 -0.000000527 -0.000001514 0.000000224 26 1 -0.000000062 -0.000000506 0.000000746 27 1 0.000000678 -0.000000583 0.000000406 28 1 -0.000001280 0.000000005 0.000000343 29 1 0.000002801 0.000000494 0.000001446 30 1 -0.000004246 -0.000001354 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374812 RMS 0.000567473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002791005 RMS 0.000328406 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 15 out of 31 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= -4.62D-08 DEPred=-4.37D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.90D-03 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00130 0.00144 0.01560 0.01631 0.01698 Eigenvalues --- 0.01749 0.01754 0.01760 0.01764 0.01766 Eigenvalues --- 0.01777 0.01837 0.01943 0.02059 0.02126 Eigenvalues --- 0.02159 0.02354 0.02412 0.02420 0.02601 Eigenvalues --- 0.02650 0.02673 0.02711 0.02779 0.02802 Eigenvalues --- 0.03166 0.11384 0.11968 0.13086 0.14058 Eigenvalues --- 0.14713 0.15390 0.15860 0.15960 0.15993 Eigenvalues --- 0.16001 0.16002 0.16023 0.16075 0.16121 Eigenvalues --- 0.17096 0.17983 0.20163 0.20828 0.21849 Eigenvalues --- 0.21994 0.22081 0.22244 0.22905 0.23687 Eigenvalues --- 0.23960 0.26683 0.31431 0.32805 0.33984 Eigenvalues --- 0.34158 0.34792 0.34800 0.34810 0.34812 Eigenvalues --- 0.34814 0.34818 0.34819 0.34823 0.34830 Eigenvalues --- 0.34862 0.35026 0.35286 0.35749 0.36160 Eigenvalues --- 0.38274 0.38376 0.39615 0.40030 0.41588 Eigenvalues --- 0.41808 0.42053 0.42419 0.43462 0.43947 Eigenvalues --- 0.49502 0.62937 0.645931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.85580479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04757 0.00586 -0.05343 Iteration 1 RMS(Cart)= 0.00047252 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55857 0.00001 -0.00002 0.00003 0.00001 2.55858 R2 2.76324 -0.00000 0.00002 -0.00002 -0.00001 2.76324 R3 2.06108 -0.00000 -0.00000 0.00000 0.00000 2.06108 R4 2.72736 0.00000 0.00004 -0.00004 0.00001 2.72736 R5 2.05914 -0.00000 0.00001 -0.00001 0.00000 2.05914 R6 2.55857 0.00001 -0.00002 0.00003 0.00001 2.55857 R7 2.05914 0.00000 0.00001 -0.00001 0.00000 2.05914 R8 2.76325 -0.00000 -0.00000 0.00000 0.00000 2.76325 R9 2.06108 -0.00000 -0.00000 0.00000 -0.00000 2.06108 R10 2.66148 0.00000 -0.00001 0.00002 0.00001 2.66149 R11 2.66447 -0.00000 -0.00001 -0.00000 -0.00001 2.66446 R12 2.63253 0.00000 -0.00000 -0.00000 -0.00000 2.63253 R13 2.05552 -0.00000 -0.00000 -0.00000 -0.00000 2.05552 R14 2.63715 0.00000 -0.00000 0.00001 0.00001 2.63716 R15 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64305 -0.00000 -0.00001 -0.00000 -0.00001 2.64304 R17 2.05325 0.00000 -0.00000 0.00000 0.00000 2.05325 R18 2.62830 0.00001 -0.00000 0.00002 0.00002 2.62831 R19 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R20 2.05237 0.00000 0.00000 -0.00000 -0.00000 2.05237 R21 2.66445 -0.00000 -0.00000 0.00000 -0.00000 2.66445 R22 2.66149 -0.00000 -0.00001 0.00001 -0.00001 2.66148 R23 2.62832 -0.00000 -0.00000 0.00000 -0.00000 2.62832 R24 2.05238 0.00000 -0.00000 0.00000 -0.00000 2.05238 R25 2.64304 -0.00000 0.00000 -0.00001 -0.00000 2.64303 R26 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R27 2.63717 -0.00000 -0.00001 -0.00000 -0.00001 2.63716 R28 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00001 -0.00000 0.00000 2.63253 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 2.22917 -0.00000 0.00000 -0.00000 0.00000 2.22917 A2 2.04981 0.00000 0.00001 -0.00001 -0.00000 2.04981 A3 2.00421 0.00000 -0.00001 0.00001 -0.00000 2.00421 A4 2.15976 0.00002 -0.00002 0.00000 -0.00002 2.15974 A5 2.09394 0.00008 -0.00004 0.00008 0.00004 2.09397 A6 2.02788 -0.00002 0.00007 -0.00009 -0.00002 2.02786 A7 2.15981 0.00002 -0.00002 0.00003 0.00000 2.15981 A8 2.02788 -0.00003 0.00004 -0.00009 -0.00004 2.02783 A9 2.09390 0.00008 -0.00002 0.00006 0.00004 2.09394 A10 2.22916 -0.00001 -0.00001 -0.00003 -0.00004 2.22912 A11 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 A12 2.00419 0.00001 0.00001 0.00003 0.00004 2.00423 A13 2.07386 0.00001 0.00000 0.00002 0.00002 2.07388 A14 2.15510 -0.00001 -0.00001 -0.00002 -0.00003 2.15507 A15 2.05422 0.00000 0.00001 0.00000 0.00001 2.05423 A16 2.11817 -0.00000 -0.00001 -0.00001 -0.00001 2.11815 A17 2.07605 0.00000 0.00001 -0.00001 0.00000 2.07605 A18 2.08897 0.00000 -0.00000 0.00001 0.00001 2.08898 A19 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A20 2.08976 0.00000 -0.00001 0.00002 0.00001 2.08977 A21 2.09731 -0.00000 0.00001 -0.00003 -0.00002 2.09729 A22 2.08372 0.00000 -0.00000 0.00000 0.00000 2.08372 A23 2.10063 -0.00000 -0.00000 -0.00003 -0.00003 2.10060 A24 2.09884 0.00000 0.00000 0.00003 0.00003 2.09887 A25 2.10312 -0.00000 -0.00000 -0.00000 -0.00001 2.10311 A26 2.09355 0.00000 0.00001 0.00001 0.00002 2.09358 A27 2.08651 -0.00000 -0.00001 -0.00001 -0.00002 2.08649 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.09237 -0.00000 0.00000 -0.00002 -0.00001 2.09236 A30 2.07978 0.00000 -0.00000 0.00001 0.00001 2.07979 A31 2.15508 -0.00000 0.00000 -0.00001 -0.00000 2.15508 A32 2.07387 0.00000 -0.00001 0.00001 0.00000 2.07387 A33 2.05423 -0.00000 0.00000 -0.00000 0.00000 2.05424 A34 2.11103 -0.00000 -0.00000 0.00000 0.00000 2.11103 A35 2.09235 -0.00000 0.00000 -0.00001 -0.00000 2.09234 A36 2.07981 0.00000 -0.00000 0.00001 0.00000 2.07981 A37 2.10312 0.00000 -0.00000 0.00000 -0.00000 2.10312 A38 2.08649 -0.00000 -0.00000 -0.00000 -0.00000 2.08649 A39 2.09358 0.00000 0.00000 -0.00000 0.00000 2.09358 A40 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A41 2.09885 0.00000 0.00000 0.00001 0.00002 2.09887 A42 2.10062 -0.00000 -0.00000 -0.00001 -0.00002 2.10060 A43 2.09611 0.00000 -0.00000 0.00000 0.00000 2.09612 A44 2.09730 -0.00000 0.00001 -0.00001 -0.00001 2.09729 A45 2.08978 0.00000 -0.00000 0.00001 0.00000 2.08978 A46 2.11816 -0.00000 -0.00000 -0.00000 -0.00000 2.11815 A47 2.07604 0.00000 0.00001 -0.00000 0.00001 2.07605 A48 2.08899 -0.00000 -0.00001 0.00001 -0.00000 2.08898 D1 -3.10371 -0.00071 -0.00006 0.00012 0.00006 -3.10365 D2 -0.02532 0.00071 0.00001 -0.00000 0.00001 -0.02531 D3 0.03975 -0.00071 0.00000 0.00011 0.00012 0.03986 D4 3.11814 0.00071 0.00007 -0.00000 0.00007 3.11820 D5 -0.02378 0.00000 0.00038 0.00006 0.00044 -0.02334 D6 3.11721 0.00000 0.00036 0.00005 0.00041 3.11762 D7 3.11599 0.00000 0.00032 0.00007 0.00039 3.11638 D8 -0.02620 -0.00000 0.00030 0.00005 0.00035 -0.02585 D9 2.93215 0.00279 0.00000 0.00000 0.00000 2.93215 D10 -0.14841 0.00142 -0.00005 0.00003 -0.00002 -0.14842 D11 -0.14843 0.00142 -0.00006 0.00011 0.00005 -0.14838 D12 3.05420 0.00005 -0.00011 0.00014 0.00003 3.05422 D13 -3.10369 -0.00071 -0.00006 0.00010 0.00003 -3.10366 D14 0.03982 -0.00071 -0.00001 0.00013 0.00012 0.03994 D15 -0.02532 0.00071 -0.00001 0.00006 0.00005 -0.02527 D16 3.11819 0.00071 0.00004 0.00009 0.00013 3.11833 D17 3.11822 0.00000 0.00034 0.00001 0.00034 3.11856 D18 -0.02272 0.00000 0.00035 0.00001 0.00036 -0.02236 D19 -0.02525 -0.00000 0.00028 -0.00002 0.00026 -0.02499 D20 3.11699 -0.00000 0.00030 -0.00002 0.00028 3.11728 D21 -3.13945 -0.00000 -0.00000 -0.00005 -0.00005 -3.13950 D22 0.00127 0.00000 -0.00000 0.00003 0.00002 0.00129 D23 0.00153 -0.00000 -0.00002 -0.00005 -0.00007 0.00146 D24 -3.14094 0.00000 -0.00002 0.00002 0.00000 -3.14094 D25 3.13978 0.00000 0.00001 0.00002 0.00003 3.13980 D26 -0.00445 0.00000 0.00003 0.00004 0.00007 -0.00438 D27 -0.00117 0.00000 0.00003 0.00002 0.00005 -0.00112 D28 3.13779 0.00000 0.00005 0.00004 0.00009 3.13788 D29 -0.00079 0.00000 0.00001 0.00001 0.00002 -0.00077 D30 3.14120 0.00000 0.00002 0.00004 0.00005 3.14125 D31 -3.14150 -0.00000 0.00002 -0.00007 -0.00005 -3.14155 D32 0.00049 -0.00000 0.00002 -0.00004 -0.00002 0.00047 D33 -0.00035 0.00000 -0.00002 0.00008 0.00006 -0.00029 D34 -3.14108 0.00000 0.00003 -0.00002 0.00000 -3.14108 D35 3.14085 0.00000 -0.00002 0.00005 0.00002 3.14087 D36 0.00011 -0.00000 0.00002 -0.00005 -0.00003 0.00009 D37 0.00070 -0.00000 0.00003 -0.00011 -0.00008 0.00062 D38 -3.14008 -0.00000 0.00002 -0.00007 -0.00005 -3.14013 D39 3.14143 -0.00000 -0.00002 -0.00001 -0.00003 3.14141 D40 0.00065 0.00000 -0.00003 0.00003 0.00001 0.00066 D41 0.00008 0.00000 -0.00003 0.00006 0.00003 0.00011 D42 -3.13890 0.00000 -0.00006 0.00004 -0.00002 -3.13892 D43 3.14086 -0.00000 -0.00002 0.00002 -0.00001 3.14086 D44 0.00189 -0.00000 -0.00005 -0.00001 -0.00005 0.00184 D45 3.13984 -0.00000 0.00001 -0.00003 -0.00002 3.13982 D46 -0.00445 -0.00000 0.00004 -0.00002 0.00003 -0.00442 D47 -0.00116 -0.00000 0.00003 -0.00002 0.00002 -0.00114 D48 3.13774 -0.00000 0.00006 -0.00000 0.00006 3.13780 D49 -3.13953 0.00000 -0.00002 0.00006 0.00004 -3.13949 D50 0.00125 -0.00000 0.00001 -0.00002 -0.00001 0.00125 D51 0.00150 0.00000 -0.00004 0.00004 0.00000 0.00150 D52 -3.14091 -0.00000 -0.00001 -0.00003 -0.00004 -3.14095 D53 0.00011 -0.00000 -0.00002 0.00000 -0.00002 0.00009 D54 3.14084 -0.00000 -0.00001 0.00001 0.00000 3.14084 D55 -3.13881 -0.00000 -0.00005 -0.00001 -0.00007 -3.13888 D56 0.00192 -0.00000 -0.00004 -0.00001 -0.00004 0.00188 D57 0.00065 0.00000 0.00001 -0.00001 0.00000 0.00065 D58 3.14141 -0.00000 -0.00000 0.00001 0.00001 3.14142 D59 -3.14008 0.00000 -0.00000 -0.00002 -0.00002 -3.14010 D60 0.00068 -0.00000 -0.00002 0.00000 -0.00001 0.00067 D61 -0.00031 0.00000 -0.00001 0.00003 0.00002 -0.00030 D62 3.14083 0.00000 -0.00002 0.00004 0.00002 3.14085 D63 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14107 D64 0.00007 0.00000 -0.00000 0.00002 0.00001 0.00009 D65 -0.00078 -0.00000 0.00003 -0.00005 -0.00002 -0.00080 D66 -3.14156 0.00000 0.00000 0.00002 0.00003 -3.14153 D67 3.14125 -0.00000 0.00003 -0.00005 -0.00002 3.14123 D68 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001805 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-5.819358D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370756 -0.680800 0.049182 2 6 0 0.459135 0.194745 0.663886 3 6 0 1.662674 -0.194281 1.358971 4 6 0 2.610301 0.681109 1.769882 5 6 0 3.875868 0.381092 2.438086 6 6 0 4.742152 1.443745 2.760429 7 6 0 5.961698 1.218022 3.394787 8 6 0 6.348465 -0.081343 3.725774 9 6 0 5.501176 -1.149848 3.414994 10 6 0 4.283816 -0.924205 2.781301 11 1 0 3.641622 -1.769620 2.552381 12 1 0 5.792679 -2.165533 3.669851 13 1 0 7.298520 -0.262129 4.221018 14 1 0 6.610039 2.057761 3.631011 15 1 0 4.447326 2.459233 2.505434 16 1 0 2.426193 1.741351 1.592216 17 6 0 -1.582068 -0.380984 -0.713042 18 6 0 -2.083544 0.924206 -0.894720 19 6 0 -3.240876 1.149639 -1.632436 20 6 0 -3.933222 0.081030 -2.211145 21 6 0 -3.452929 -1.218236 -2.041686 22 6 0 -2.293952 -1.443752 -1.302385 23 1 0 -1.925483 -2.459161 -1.174566 24 1 0 -3.981347 -2.058056 -2.485292 25 1 0 -4.837023 0.261655 -2.786535 26 1 0 -3.607564 2.165246 -1.757430 27 1 0 -1.564539 1.769682 -0.452731 28 1 0 -0.125100 -1.741058 0.120466 29 1 0 0.264983 1.265092 0.600621 30 1 0 1.814096 -1.264602 1.496180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353942 0.000000 3 C 2.467202 1.443257 0.000000 4 C 3.701662 2.467243 1.353940 0.000000 5 C 4.986812 3.854422 2.528590 1.462247 0.000000 6 C 6.164931 4.929475 3.759042 2.471353 1.408398 7 C 7.409357 6.227609 4.961930 3.763038 2.442625 8 C 7.682747 6.643461 5.250823 4.287274 2.825902 9 C 6.784414 5.899042 4.458075 3.796835 2.437161 10 C 5.402663 4.512614 3.070211 2.529952 1.409972 11 H 4.852907 4.189673 2.796811 2.771643 2.166449 12 H 7.300794 6.561510 5.126688 4.673412 3.417120 13 H 8.740554 7.722636 6.321287 5.373748 3.912432 14 H 8.310278 7.078720 5.891543 4.621350 3.421985 15 H 6.253551 4.942153 4.013702 2.660343 2.156333 16 H 4.008827 2.668914 2.093809 1.090676 2.160407 17 C 1.462242 2.528617 3.854406 4.986874 6.348183 18 C 2.529948 3.070275 4.512681 5.402905 6.849610 19 C 3.796832 4.458138 5.899105 6.784656 8.234552 20 C 4.287264 5.250861 6.643462 7.682862 9.093254 21 C 3.763025 4.961943 6.227547 7.409340 8.737131 22 C 2.471338 3.759040 4.929389 6.164864 7.442301 23 H 2.660320 4.013668 4.942000 6.253352 7.400944 24 H 4.621337 5.891546 7.078629 8.310196 9.587748 25 H 5.373738 6.321327 7.722640 8.740681 10.159990 26 H 4.673409 5.126762 6.561611 7.301126 8.762837 27 H 2.771624 2.796877 4.189788 4.853276 6.315301 28 H 1.090677 2.093793 2.668811 4.008726 5.087497 29 H 2.120081 1.089652 2.158335 2.684907 4.146833 30 H 2.684810 2.158315 1.089652 2.120058 2.801143 6 7 8 9 10 6 C 0.000000 7 C 1.393074 0.000000 8 C 2.416200 1.395525 0.000000 9 C 2.780521 2.412322 1.398637 0.000000 10 C 2.411990 2.789407 2.421821 1.390843 0.000000 11 H 3.402964 3.875359 3.399137 2.141532 1.086069 12 H 3.867498 3.398922 2.157747 1.086987 2.146411 13 H 3.402696 2.158842 1.086534 2.160594 3.405813 14 H 2.150333 1.086880 2.157120 3.400734 3.876266 15 H 1.087732 2.150553 3.399718 3.868251 3.398602 16 H 2.610930 4.002866 4.822706 4.597507 3.459752 17 C 7.442472 8.737247 9.093196 8.234329 6.849389 18 C 7.760165 9.122068 9.667412 8.966789 7.581097 19 C 9.116605 10.486420 11.053559 10.353147 8.966766 20 C 10.091365 11.429290 11.873772 11.053342 9.667199 21 C 9.864370 11.141175 11.429061 10.485991 9.121671 22 C 8.622694 9.864290 10.091080 9.116142 7.759733 23 H 8.670307 9.828951 9.905835 8.828002 7.520663 24 H 10.764740 12.007171 12.214325 11.205197 9.865878 25 H 11.132239 12.479414 12.947701 12.137943 10.751594 26 H 9.520996 10.909324 11.585991 10.986945 9.613464 27 H 7.085547 8.470653 9.137933 8.567804 7.205502 28 H 6.387685 7.518407 7.593414 6.546634 5.214004 29 H 4.974106 6.345246 6.970525 6.416413 5.069459 30 H 4.184134 5.193336 5.189575 4.158073 2.804804 11 12 13 14 15 11 H 0.000000 12 H 2.456121 0.000000 13 H 4.292992 2.488832 0.000000 14 H 4.962236 4.301836 2.490784 0.000000 15 H 4.305179 4.955230 4.298645 2.470917 0.000000 16 H 3.837461 5.559994 5.887623 4.664908 2.331159 17 C 6.314921 8.762491 10.159917 9.587956 7.401285 18 C 7.205326 9.613359 10.751804 9.866386 7.521278 19 C 8.567586 10.986797 12.138157 11.205761 8.828672 20 C 9.137524 11.585608 12.947684 12.214688 9.906340 21 C 8.470072 10.908725 12.479152 12.007288 9.829248 22 C 7.084944 9.520383 11.131923 10.764759 8.670502 23 H 6.734854 9.117270 10.909698 10.786626 8.851311 24 H 9.141717 11.551143 13.245201 12.904517 10.786834 25 H 10.223381 12.671492 14.023250 13.245608 10.910244 26 H 9.306360 11.686556 12.671885 11.551895 9.118097 27 H 6.975777 9.306463 10.223795 9.142410 6.735632 28 H 4.483661 6.913640 8.608826 8.492176 6.651136 29 H 4.941714 7.193385 8.056695 7.076110 4.748293 30 H 2.170358 4.622299 6.205530 6.212622 4.671129 16 17 18 19 20 16 H 0.000000 17 C 5.087699 0.000000 18 C 5.214432 1.409967 0.000000 19 C 6.547073 2.437157 1.390849 0.000000 20 C 7.593707 2.825897 2.421824 1.398633 0.000000 21 C 7.518542 2.442623 2.789410 2.412320 1.395526 22 C 6.387751 1.408396 2.411988 2.780517 2.416198 23 H 6.651051 2.156330 3.398599 3.868248 3.399719 24 H 8.492240 3.421985 3.876269 3.400731 2.157119 25 H 8.609139 3.912428 3.405816 2.160590 1.086534 26 H 6.914191 3.417114 2.146412 1.086988 2.157746 27 H 4.484256 2.166434 1.086071 2.141556 3.399151 28 H 4.560956 2.160392 3.459731 4.597483 4.822677 29 H 2.425060 2.801227 2.804964 4.158234 5.189697 30 H 3.069143 4.146730 5.069406 6.416349 6.970412 21 22 23 24 25 21 C 0.000000 22 C 1.393072 0.000000 23 H 2.150554 1.087733 0.000000 24 H 1.086881 2.150335 2.470924 0.000000 25 H 2.158842 3.402694 4.298646 2.490781 0.000000 26 H 3.398922 3.867494 4.955227 4.301835 2.488832 27 H 3.875365 3.402957 4.305165 4.962242 4.293011 28 H 4.002835 2.610903 2.331128 4.664880 5.887592 29 H 5.193416 4.184186 4.671134 6.212688 6.205657 30 H 6.345092 4.973943 4.748084 7.075934 8.056581 26 27 28 29 30 26 H 0.000000 27 H 2.456148 0.000000 28 H 5.559970 3.837426 0.000000 29 H 4.622478 2.170555 3.069146 0.000000 30 H 7.193346 4.941690 2.424888 3.098569 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5522710 0.1443300 0.1368699 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1002454174 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000001 0.000000 0.000004 Rot= 1.000000 0.000003 -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) = -618.116782990 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001393832 -0.000269837 0.002261567 2 6 0.001461640 0.000551139 -0.002223853 3 6 0.001194279 -0.000553697 -0.002376571 4 6 -0.001261980 0.000272098 0.002338638 5 6 -0.000001693 -0.000001552 -0.000001672 6 6 0.000001047 0.000000217 0.000001543 7 6 -0.000001271 0.000001602 0.000000051 8 6 0.000000199 -0.000001771 -0.000000552 9 6 -0.000000135 0.000000675 0.000001589 10 6 0.000000729 0.000000659 -0.000000710 11 1 0.000000110 -0.000000208 -0.000000326 12 1 0.000000155 -0.000000066 -0.000000381 13 1 0.000000068 -0.000000139 -0.000000228 14 1 -0.000000102 0.000000055 0.000000007 15 1 0.000000060 0.000000296 -0.000000091 16 1 -0.000000132 -0.000000196 0.000000207 17 6 0.000002142 0.000000405 0.000001552 18 6 -0.000000825 0.000000246 -0.000000827 19 6 0.000000858 0.000000363 0.000000441 20 6 -0.000000353 -0.000000879 -0.000001052 21 6 -0.000000730 -0.000000314 0.000000202 22 6 0.000000358 0.000000593 -0.000000700 23 1 -0.000000238 -0.000000349 -0.000000510 24 1 0.000000395 -0.000000238 -0.000000120 25 1 -0.000000030 0.000000538 0.000000157 26 1 -0.000000468 -0.000000034 0.000000348 27 1 0.000000345 -0.000000085 0.000000709 28 1 -0.000000350 0.000000337 -0.000000001 29 1 -0.000000519 -0.000000499 0.000000310 30 1 0.000000273 0.000000641 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376571 RMS 0.000567967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002791313 RMS 0.000328439 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 15 out of 31 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 5 DE= -5.67D-09 DEPred=-5.82D-09 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.09D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00131 0.00143 0.01559 0.01630 0.01699 Eigenvalues --- 0.01750 0.01754 0.01760 0.01764 0.01766 Eigenvalues --- 0.01777 0.01835 0.01937 0.02061 0.02130 Eigenvalues --- 0.02153 0.02352 0.02411 0.02422 0.02603 Eigenvalues --- 0.02651 0.02672 0.02708 0.02777 0.02805 Eigenvalues --- 0.03166 0.11343 0.11985 0.13110 0.14064 Eigenvalues --- 0.14724 0.15415 0.15868 0.15960 0.15989 Eigenvalues --- 0.16001 0.16002 0.16022 0.16075 0.16120 Eigenvalues --- 0.17135 0.18099 0.20103 0.20926 0.21837 Eigenvalues --- 0.21994 0.22078 0.22235 0.22932 0.23705 Eigenvalues --- 0.23862 0.26675 0.31445 0.32801 0.33929 Eigenvalues --- 0.34150 0.34792 0.34800 0.34811 0.34812 Eigenvalues --- 0.34814 0.34818 0.34820 0.34824 0.34830 Eigenvalues --- 0.34862 0.35017 0.35261 0.35730 0.36173 Eigenvalues --- 0.38274 0.38388 0.39618 0.39948 0.41590 Eigenvalues --- 0.41809 0.42052 0.42446 0.43474 0.43955 Eigenvalues --- 0.49493 0.62917 0.645961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.59940039D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.78506 0.28934 -0.07441 0.00000 Iteration 1 RMS(Cart)= 0.00004832 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55858 0.00000 -0.00000 0.00000 0.00000 2.55858 R2 2.76324 -0.00000 0.00000 -0.00001 -0.00000 2.76323 R3 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 R4 2.72736 0.00000 -0.00001 0.00001 0.00000 2.72736 R5 2.05914 -0.00000 -0.00000 -0.00000 -0.00000 2.05914 R6 2.55857 0.00000 -0.00000 0.00001 0.00000 2.55858 R7 2.05914 -0.00000 -0.00000 -0.00000 -0.00000 2.05914 R8 2.76325 -0.00000 0.00000 -0.00001 -0.00000 2.76324 R9 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 R10 2.66149 0.00000 -0.00000 0.00000 0.00000 2.66149 R11 2.66446 -0.00000 0.00000 -0.00000 -0.00000 2.66446 R12 2.63253 -0.00000 0.00000 -0.00000 -0.00000 2.63253 R13 2.05552 0.00000 -0.00000 0.00000 0.00000 2.05552 R14 2.63716 0.00000 -0.00000 0.00000 0.00000 2.63716 R15 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R16 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R17 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R18 2.62831 0.00000 -0.00000 0.00000 -0.00000 2.62831 R19 2.05411 0.00000 0.00000 -0.00000 0.00000 2.05411 R20 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R21 2.66445 0.00000 0.00000 -0.00000 0.00000 2.66445 R22 2.66148 0.00000 -0.00000 0.00000 0.00000 2.66148 R23 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 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 2.05411 0.00000 0.00000 -0.00000 0.00000 2.05411 R27 2.63716 0.00000 0.00000 -0.00000 0.00000 2.63716 R28 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R29 2.63253 0.00000 0.00000 -0.00000 0.00000 2.63253 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 2.22917 -0.00000 -0.00001 -0.00000 -0.00001 2.22916 A2 2.04981 0.00000 0.00001 0.00000 0.00001 2.04981 A3 2.00421 0.00000 0.00000 0.00000 0.00000 2.00421 A4 2.15974 0.00002 0.00001 -0.00001 0.00000 2.15975 A5 2.09397 0.00007 -0.00002 0.00001 -0.00000 2.09397 A6 2.02786 -0.00002 0.00000 0.00000 0.00000 2.02787 A7 2.15981 0.00002 0.00002 -0.00003 -0.00001 2.15980 A8 2.02783 -0.00002 -0.00001 0.00001 0.00001 2.02784 A9 2.09394 0.00007 -0.00001 0.00001 0.00000 2.09394 A10 2.22912 -0.00000 0.00000 -0.00000 -0.00000 2.22912 A11 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 A12 2.00423 0.00000 -0.00000 0.00000 0.00000 2.00423 A13 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A14 2.15507 0.00000 0.00000 0.00000 0.00000 2.15507 A15 2.05423 -0.00000 -0.00000 -0.00000 -0.00000 2.05423 A16 2.11815 0.00000 0.00000 0.00000 0.00000 2.11816 A17 2.07605 0.00000 0.00000 -0.00000 0.00000 2.07605 A18 2.08898 -0.00000 -0.00000 -0.00000 -0.00000 2.08898 A19 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A20 2.08977 -0.00000 -0.00000 0.00000 -0.00000 2.08977 A21 2.09729 0.00000 0.00000 -0.00000 0.00000 2.09729 A22 2.08372 -0.00000 -0.00000 0.00000 -0.00000 2.08372 A23 2.10060 0.00000 0.00000 -0.00000 0.00000 2.10060 A24 2.09887 -0.00000 -0.00000 0.00000 -0.00000 2.09887 A25 2.10311 0.00000 0.00000 0.00000 0.00000 2.10311 A26 2.09358 0.00000 -0.00000 0.00000 -0.00000 2.09358 A27 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A30 2.07979 -0.00000 -0.00000 -0.00000 -0.00000 2.07978 A31 2.15508 -0.00000 -0.00001 0.00000 -0.00000 2.15507 A32 2.07387 0.00000 0.00000 0.00000 0.00000 2.07388 A33 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05423 A34 2.11103 0.00000 -0.00000 0.00000 0.00000 2.11103 A35 2.09234 -0.00000 -0.00000 -0.00000 -0.00000 2.09234 A36 2.07981 0.00000 0.00000 0.00000 0.00000 2.07982 A37 2.10312 0.00000 -0.00000 0.00000 0.00000 2.10312 A38 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A39 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A40 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A41 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A42 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A43 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A44 2.09729 0.00000 0.00000 0.00000 0.00000 2.09729 A45 2.08978 -0.00000 -0.00000 -0.00000 -0.00000 2.08978 A46 2.11815 0.00000 -0.00000 0.00000 0.00000 2.11816 A47 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 A48 2.08898 -0.00000 0.00000 -0.00001 -0.00000 2.08898 D1 -3.10365 -0.00071 -0.00002 0.00002 -0.00000 -3.10365 D2 -0.02531 0.00071 -0.00000 0.00001 0.00000 -0.02530 D3 0.03986 -0.00071 -0.00004 0.00003 -0.00001 0.03986 D4 3.11820 0.00071 -0.00002 0.00002 -0.00000 3.11820 D5 -0.02334 -0.00000 -0.00010 -0.00000 -0.00010 -0.02343 D6 3.11762 -0.00000 -0.00008 -0.00001 -0.00010 3.11752 D7 3.11638 -0.00000 -0.00008 -0.00001 -0.00009 3.11629 D8 -0.02585 -0.00000 -0.00007 -0.00002 -0.00009 -0.02594 D9 2.93215 0.00279 -0.00000 0.00000 0.00000 2.93215 D10 -0.14842 0.00142 0.00001 -0.00000 0.00000 -0.14842 D11 -0.14838 0.00142 -0.00002 0.00001 -0.00000 -0.14839 D12 3.05422 0.00005 -0.00001 0.00001 -0.00000 3.05422 D13 -3.10366 -0.00071 -0.00001 0.00003 0.00002 -3.10364 D14 0.03994 -0.00071 -0.00001 0.00003 0.00001 0.03995 D15 -0.02527 0.00071 -0.00002 0.00004 0.00002 -0.02525 D16 3.11833 0.00071 -0.00002 0.00003 0.00001 3.11833 D17 3.11856 -0.00000 0.00003 0.00000 0.00004 3.11860 D18 -0.02236 -0.00000 0.00003 0.00001 0.00004 -0.02232 D19 -0.02499 0.00000 0.00003 0.00001 0.00004 -0.02495 D20 3.11728 0.00000 0.00003 0.00001 0.00004 3.11732 D21 -3.13950 0.00000 0.00001 -0.00000 0.00000 -3.13950 D22 0.00129 -0.00000 -0.00001 -0.00000 -0.00001 0.00128 D23 0.00146 0.00000 0.00001 -0.00001 0.00000 0.00146 D24 -3.14094 -0.00000 -0.00001 -0.00001 -0.00001 -3.14095 D25 3.13980 0.00000 0.00001 0.00000 0.00001 3.13981 D26 -0.00438 0.00000 0.00001 -0.00000 0.00001 -0.00437 D27 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00111 D28 3.13788 0.00000 0.00001 0.00000 0.00001 3.13789 D29 -0.00077 -0.00000 -0.00001 0.00000 -0.00001 -0.00078 D30 3.14125 -0.00000 -0.00001 0.00000 -0.00001 3.14124 D31 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14154 D32 0.00047 0.00000 0.00000 -0.00000 0.00000 0.00047 D33 -0.00029 -0.00000 -0.00001 0.00000 -0.00001 -0.00030 D34 -3.14108 -0.00000 -0.00001 -0.00000 -0.00001 -3.14108 D35 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D36 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D37 0.00062 0.00000 0.00002 -0.00000 0.00002 0.00064 D38 -3.14013 -0.00000 -0.00001 0.00000 -0.00000 -3.14014 D39 3.14141 0.00000 0.00002 0.00000 0.00002 3.14143 D40 0.00066 -0.00000 -0.00001 0.00001 -0.00000 0.00065 D41 0.00011 -0.00000 -0.00002 -0.00000 -0.00002 0.00008 D42 -3.13892 -0.00000 -0.00002 0.00000 -0.00002 -3.13894 D43 3.14086 0.00000 0.00001 -0.00001 0.00000 3.14086 D44 0.00184 0.00000 0.00001 -0.00000 0.00000 0.00184 D45 3.13982 0.00000 0.00001 -0.00001 -0.00000 3.13982 D46 -0.00442 -0.00000 0.00001 -0.00002 -0.00002 -0.00444 D47 -0.00114 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D48 3.13780 -0.00000 -0.00001 -0.00001 -0.00002 3.13778 D49 -3.13949 -0.00000 -0.00001 0.00001 -0.00000 -3.13949 D50 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D51 0.00150 -0.00000 -0.00000 0.00000 0.00000 0.00150 D52 -3.14095 0.00000 0.00002 -0.00001 0.00001 -3.14094 D53 0.00009 -0.00000 0.00001 -0.00001 0.00000 0.00009 D54 3.14084 -0.00000 0.00001 -0.00002 -0.00001 3.14083 D55 -3.13888 0.00000 0.00001 0.00001 0.00002 -3.13886 D56 0.00188 -0.00000 0.00001 -0.00001 0.00000 0.00188 D57 0.00065 0.00000 -0.00001 0.00001 0.00000 0.00065 D58 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D59 -3.14010 0.00000 -0.00001 0.00002 0.00002 -3.14008 D60 0.00067 0.00000 -0.00000 0.00001 0.00001 0.00068 D61 -0.00030 -0.00000 0.00000 -0.00001 -0.00001 -0.00030 D62 3.14085 -0.00000 -0.00000 -0.00000 -0.00001 3.14085 D63 -3.14107 0.00000 -0.00000 0.00001 0.00000 -3.14106 D64 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00009 D65 -0.00080 0.00000 0.00000 0.00000 0.00001 -0.00080 D66 -3.14153 0.00000 -0.00001 0.00002 0.00000 -3.14153 D67 3.14123 0.00000 0.00001 -0.00000 0.00000 3.14123 D68 0.00050 -0.00000 -0.00001 0.00001 -0.00000 0.00050 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.145451D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3539 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4622 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4433 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3539 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4622 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4084 -DE/DX = 0.0 ! ! R11 R(5,10) 1.41 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3908 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.41 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4084 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.722 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.4452 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8327 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7442 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.9757 -DE/DX = 0.0001 ! ! A6 A(3,2,29) 116.188 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.748 -DE/DX = 0.0 ! ! A8 A(2,3,30) 116.1863 -DE/DX = 0.0 ! ! A9 A(4,3,30) 119.9738 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 127.7193 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.447 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8337 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8248 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4764 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.6987 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3613 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9489 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6898 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0989 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7352 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1658 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3882 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3556 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2563 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4996 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9531 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5473 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9533 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8836 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.163 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4768 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8241 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.6991 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9529 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8824 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1645 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4997 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.547 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9534 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3882 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2563 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3555 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0988 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1657 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7355 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3613 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9487 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.69 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -177.8259 -DE/DX = -0.0007 ! ! D2 D(17,1,2,29) -1.45 -DE/DX = 0.0007 ! ! D3 D(28,1,2,3) 2.284 -DE/DX = -0.0007 ! ! D4 D(28,1,2,29) 178.66 -DE/DX = 0.0007 ! ! D5 D(2,1,17,18) -1.337 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 178.6264 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 178.5555 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -1.4811 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 168.0001 -DE/DX = 0.0028 ! ! D10 D(1,2,3,30) -8.5041 -DE/DX = 0.0014 ! ! D11 D(29,2,3,4) -8.5017 -DE/DX = 0.0014 ! ! D12 D(29,2,3,30) 174.9941 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -177.8264 -DE/DX = -0.0007 ! ! D14 D(2,3,4,16) 2.2884 -DE/DX = -0.0007 ! ! D15 D(30,3,4,5) -1.4479 -DE/DX = 0.0007 ! ! D16 D(30,3,4,16) 178.6669 -DE/DX = 0.0007 ! ! D17 D(3,4,5,6) 178.6804 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -1.281 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -1.4319 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 178.6068 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.8802 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.0737 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.0834 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.9627 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.8974 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -0.2509 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.0643 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 179.7874 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.0441 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.9804 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9976 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.0269 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.0166 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.9705 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.9588 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0049 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.0353 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.9163 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.9893 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.0377 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0062 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.8466 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9579 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.1052 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.8984 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -0.2533 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.0654 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 179.7829 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.8795 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.0714 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.0861 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.9631 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.005 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9568 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.8444 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.1074 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.0372 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.9901 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.9144 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.0384 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.017 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.9577 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.9698 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0049 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.046 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9965 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.9792 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05780981 RMS(Int)= 0.01235270 Iteration 2 RMS(Cart)= 0.00337712 RMS(Int)= 0.01232241 Iteration 3 RMS(Cart)= 0.00002712 RMS(Int)= 0.01232240 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.01232240 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.01232240 Iteration 1 RMS(Cart)= 0.03078534 RMS(Int)= 0.00627341 Iteration 2 RMS(Cart)= 0.01568696 RMS(Int)= 0.00701275 Iteration 3 RMS(Cart)= 0.00798740 RMS(Int)= 0.00785702 Iteration 4 RMS(Cart)= 0.00406542 RMS(Int)= 0.00837127 Iteration 5 RMS(Cart)= 0.00206882 RMS(Int)= 0.00865050 Iteration 6 RMS(Cart)= 0.00105265 RMS(Int)= 0.00879663 Iteration 7 RMS(Cart)= 0.00053557 RMS(Int)= 0.00887196 Iteration 8 RMS(Cart)= 0.00027248 RMS(Int)= 0.00891054 Iteration 9 RMS(Cart)= 0.00013863 RMS(Int)= 0.00893023 Iteration 10 RMS(Cart)= 0.00007053 RMS(Int)= 0.00894026 Iteration 11 RMS(Cart)= 0.00003588 RMS(Int)= 0.00894537 Iteration 12 RMS(Cart)= 0.00001825 RMS(Int)= 0.00894797 Iteration 13 RMS(Cart)= 0.00000929 RMS(Int)= 0.00894929 Iteration 14 RMS(Cart)= 0.00000472 RMS(Int)= 0.00894996 Iteration 15 RMS(Cart)= 0.00000240 RMS(Int)= 0.00895031 Iteration 16 RMS(Cart)= 0.00000122 RMS(Int)= 0.00895048 Iteration 17 RMS(Cart)= 0.00000062 RMS(Int)= 0.00895057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322638 -0.682082 -0.042293 2 6 0 0.570117 0.196570 0.472770 3 6 0 1.772693 -0.196329 1.167344 4 6 0 2.665489 0.682266 1.682428 5 6 0 3.896044 0.382602 2.413548 6 6 0 4.707342 1.450591 2.844871 7 6 0 5.891776 1.225615 3.543156 8 6 0 6.297503 -0.078395 3.830603 9 6 0 5.504616 -1.152310 3.411726 10 6 0 4.322333 -0.927388 2.714224 11 1 0 3.722076 -1.777201 2.401501 12 1 0 5.811206 -2.171723 3.631869 13 1 0 7.220295 -0.258651 4.375385 14 1 0 6.497899 2.069543 3.863241 15 1 0 4.397457 2.469723 2.624359 16 1 0 2.459897 1.745056 1.548330 17 6 0 -1.570919 -0.382536 -0.742759 18 6 0 -2.044647 0.927396 -0.961505 19 6 0 -3.239685 1.152195 -1.636974 20 6 0 -3.998521 0.078215 -2.114621 21 6 0 -3.546535 -1.225743 -1.907046 22 6 0 -2.349754 -1.450596 -1.230098 23 1 0 -2.003690 -2.469686 -1.072052 24 1 0 -4.126530 -2.069722 -2.272230 25 1 0 -4.931590 0.258378 -2.641638 26 1 0 -3.583799 2.171567 -1.792314 27 1 0 -1.473987 1.777238 -0.597627 28 1 0 -0.104049 -1.744864 0.069462 29 1 0 0.379224 1.267484 0.409171 30 1 0 1.922715 -1.267211 1.301672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354375 0.000000 3 C 2.467709 1.443257 0.000000 4 C 3.710123 2.467743 1.354373 0.000000 5 C 4.996197 3.855258 2.529190 1.462395 0.000000 6 C 6.179377 4.931131 3.760133 2.471995 1.408845 7 C 7.423859 6.229467 4.963189 3.763836 2.443283 8 C 7.693505 6.644817 5.251739 4.287748 2.826229 9 C 6.790305 5.899680 4.458520 3.796944 2.437174 10 C 5.406877 4.512929 3.070497 2.529965 1.410036 11 H 4.850889 4.189346 2.796854 2.771718 2.166831 12 H 7.303597 6.561839 5.126953 4.673447 3.417122 13 H 8.751629 7.724150 6.322324 5.374347 3.912883 14 H 8.327326 7.081096 5.893183 4.622537 3.423014 15 H 6.270902 4.944198 4.014986 2.661194 2.156833 16 H 4.020396 2.669439 2.094367 1.090767 2.160417 17 C 1.462390 2.529211 3.855244 4.996247 6.358883 18 C 2.529958 3.070545 4.512964 5.407019 6.854166 19 C 3.796939 4.458568 5.899716 6.790460 8.241215 20 C 4.287739 5.251766 6.644816 7.693600 9.106103 21 C 3.763826 4.963197 6.229426 7.423885 8.754786 22 C 2.471982 3.760128 4.931074 6.179367 7.459676 23 H 2.661178 4.014957 4.944099 6.270821 7.422386 24 H 4.622527 5.893182 7.081038 8.327321 9.608959 25 H 5.374338 6.322353 7.724152 8.751734 10.173370 26 H 4.673442 5.127011 6.561899 7.303797 8.765713 27 H 2.771689 2.796896 4.189394 4.851070 6.312640 28 H 1.090768 2.094355 2.669357 4.020318 5.101136 29 H 2.120670 1.089652 2.158548 2.681542 4.143496 30 H 2.681460 2.158531 1.089651 2.120648 2.802174 6 7 8 9 10 6 C 0.000000 7 C 1.393234 0.000000 8 C 2.416212 1.395594 0.000000 9 C 2.780659 2.412819 1.399079 0.000000 10 C 2.412485 2.790287 2.422475 1.391004 0.000000 11 H 3.403817 3.876581 3.400162 2.142077 1.086410 12 H 3.867692 3.399451 2.158240 1.087043 2.146435 13 H 3.402781 2.158846 1.086658 2.161208 3.406589 14 H 2.150877 1.087223 2.157513 3.401590 3.877489 15 H 1.087788 2.150576 3.399721 3.868445 3.399129 16 H 2.611270 4.003366 4.822962 4.597530 3.459759 17 C 7.459758 8.754829 9.106053 8.241085 6.854051 18 C 7.768628 9.130592 9.673024 8.968930 7.582193 19 C 9.128592 10.498700 11.061948 10.356781 8.968930 20 C 10.112962 11.451853 11.890261 11.061840 9.672931 21 C 9.892924 11.171194 11.451729 10.498479 9.130402 22 C 8.650137 9.892870 10.112799 9.128343 7.768409 23 H 8.703379 9.863761 9.932981 8.843891 7.532140 24 H 10.798824 12.043438 12.242157 11.220872 9.876889 25 H 11.154916 12.503299 12.965179 12.146920 10.757621 26 H 9.527135 10.915520 11.589636 10.987697 9.613498 27 H 7.082818 8.467871 9.135024 8.564932 7.202825 28 H 6.408066 7.539245 7.609413 6.555835 5.220718 29 H 4.969784 6.341280 6.967324 6.414076 5.067429 30 H 4.185936 5.195371 5.191103 4.158791 2.805165 11 12 13 14 15 11 H 0.000000 12 H 2.456403 0.000000 13 H 4.294153 2.489617 0.000000 14 H 4.963800 4.302722 2.490911 0.000000 15 H 4.306062 4.955479 4.298666 2.471199 0.000000 16 H 3.837615 5.559996 5.887994 4.665786 2.331763 17 C 6.312468 8.765519 10.173307 9.609045 7.422559 18 C 7.202760 9.613431 10.757707 9.877133 7.532457 19 C 8.564856 10.987618 12.147021 11.221160 8.844251 20 C 9.134852 11.589439 12.965164 12.242346 9.933262 21 C 8.467608 10.915208 12.503153 12.043495 9.863930 22 C 7.082535 9.526805 11.154731 10.798817 8.703483 23 H 6.732718 9.126240 10.938242 10.827683 8.890214 24 H 9.139471 11.559731 13.274833 12.948204 10.827811 25 H 10.220703 12.675565 14.041875 13.275051 10.938551 26 H 9.303583 11.685548 12.675761 11.560119 9.126684 27 H 6.973369 9.303600 10.220873 9.139789 6.733097 28 H 4.480924 6.918323 8.625301 8.516347 6.674863 29 H 4.941067 7.191686 8.053582 7.071921 4.743272 30 H 2.169657 4.622588 6.207194 6.215132 4.673171 16 17 18 19 20 16 H 0.000000 17 C 5.101295 0.000000 18 C 5.220992 1.410032 0.000000 19 C 6.556133 2.437171 1.391010 0.000000 20 C 7.609647 2.826225 2.422479 1.399075 0.000000 21 C 7.539396 2.443281 2.790290 2.412817 1.395594 22 C 6.408167 1.408842 2.412484 2.780656 2.416210 23 H 6.674883 2.156831 3.399127 3.868442 3.399720 24 H 8.516468 3.423014 3.877492 3.401587 2.157512 25 H 8.625551 3.912880 3.406592 2.161204 1.086658 26 H 6.918676 3.417118 2.146437 1.087044 2.158239 27 H 4.481251 2.166815 1.086413 2.142104 3.400179 28 H 4.576069 2.160404 3.459738 4.597508 4.822939 29 H 2.419702 2.802243 2.805275 4.158907 5.191198 30 H 3.069716 4.143407 5.067370 6.414011 6.967228 21 22 23 24 25 21 C 0.000000 22 C 1.393234 0.000000 23 H 2.150577 1.087789 0.000000 24 H 1.087223 2.150880 2.471204 0.000000 25 H 2.158846 3.402780 4.298667 2.490910 0.000000 26 H 3.399451 3.867689 4.955477 4.302721 2.489615 27 H 3.876587 3.403807 4.306046 4.963807 4.294175 28 H 4.003346 2.611253 2.331750 4.665769 5.887970 29 H 5.195443 4.185987 4.673194 6.215197 6.207293 30 H 6.341158 4.969657 4.743118 7.071786 8.053485 26 27 28 29 30 26 H 0.000000 27 H 2.456436 0.000000 28 H 5.559973 3.837570 0.000000 29 H 4.622711 2.169766 3.069722 0.000000 30 H 7.191637 4.941012 2.419559 3.098968 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5773325 0.1440238 0.1364199 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.7715006847 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005779 -0.000408 -0.010008 Rot= 1.000000 0.000038 0.000000 -0.000064 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) = -618.117232910 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009041 0.000047837 0.000030952 2 6 -0.000979378 -0.000360863 0.002342254 3 6 -0.001537946 0.000361750 0.002017264 4 6 -0.000019432 -0.000047351 0.000024323 5 6 0.000043347 0.000191770 -0.000064856 6 6 -0.000099260 -0.000159556 0.000009181 7 6 -0.000080012 0.000033304 0.000001786 8 6 -0.000133955 -0.000199233 -0.000074258 9 6 0.000074561 0.000189100 0.000044854 10 6 0.000053783 -0.000050929 0.000081696 11 1 0.000186594 0.000178100 0.000012074 12 1 0.000019137 0.000050680 0.000004355 13 1 -0.000079580 -0.000030436 -0.000053146 14 1 -0.000138278 -0.000180597 -0.000081972 15 1 -0.000011688 -0.000050904 -0.000024680 16 1 0.000260068 -0.000083548 -0.000498875 17 6 0.000035850 -0.000193234 -0.000073964 18 6 -0.000095469 0.000051910 -0.000007997 19 6 -0.000071531 -0.000188071 -0.000041039 20 6 0.000129976 0.000199008 0.000082072 21 6 0.000036581 -0.000034133 0.000069801 22 6 0.000039416 0.000160046 0.000092117 23 1 0.000025997 0.000050912 -0.000000852 24 1 0.000140952 0.000180416 0.000078652 25 1 0.000085446 0.000030473 0.000042988 26 1 -0.000013377 -0.000050713 -0.000014752 27 1 -0.000107974 -0.000176856 -0.000154370 28 1 0.000303497 0.000083177 -0.000478010 29 1 0.001023136 0.000034681 -0.001654852 30 1 0.000918577 -0.000036739 -0.001710744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342254 RMS 0.000494963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532321 RMS 0.000238365 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 16 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00131 0.00143 0.01561 0.01630 0.01706 Eigenvalues --- 0.01749 0.01754 0.01760 0.01764 0.01766 Eigenvalues --- 0.01777 0.01832 0.01939 0.02063 0.02129 Eigenvalues --- 0.02153 0.02353 0.02411 0.02420 0.02605 Eigenvalues --- 0.02652 0.02672 0.02706 0.02781 0.02808 Eigenvalues --- 0.03166 0.11364 0.11964 0.13127 0.14045 Eigenvalues --- 0.14712 0.15411 0.15867 0.15961 0.15989 Eigenvalues --- 0.16001 0.16002 0.16021 0.16075 0.16120 Eigenvalues --- 0.17118 0.18101 0.20098 0.20927 0.21837 Eigenvalues --- 0.21994 0.22078 0.22235 0.22933 0.23705 Eigenvalues --- 0.23863 0.26675 0.31446 0.32803 0.33928 Eigenvalues --- 0.34151 0.34792 0.34800 0.34811 0.34812 Eigenvalues --- 0.34814 0.34818 0.34820 0.34824 0.34830 Eigenvalues --- 0.34862 0.35017 0.35259 0.35730 0.36174 Eigenvalues --- 0.38275 0.38389 0.39618 0.39947 0.41590 Eigenvalues --- 0.41809 0.42052 0.42445 0.43473 0.43954 Eigenvalues --- 0.49494 0.62918 0.645951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.00728571D-04 EMin= 1.30594724D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04123100 RMS(Int)= 0.00046849 Iteration 2 RMS(Cart)= 0.00078486 RMS(Int)= 0.00005120 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00005120 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55940 -0.00029 0.00000 0.00010 0.00010 2.55950 R2 2.76352 -0.00020 0.00000 -0.00101 -0.00101 2.76251 R3 2.06125 -0.00007 0.00000 -0.00015 -0.00015 2.06110 R4 2.72736 -0.00065 0.00000 -0.00250 -0.00250 2.72486 R5 2.05914 -0.00005 0.00000 -0.00014 -0.00014 2.05901 R6 2.55939 -0.00029 0.00000 0.00011 0.00011 2.55950 R7 2.05914 -0.00005 0.00000 -0.00013 -0.00013 2.05902 R8 2.76353 -0.00021 0.00000 -0.00092 -0.00092 2.76261 R9 2.06125 -0.00007 0.00000 -0.00014 -0.00014 2.06111 R10 2.66233 -0.00040 0.00000 -0.00069 -0.00069 2.66165 R11 2.66458 -0.00003 0.00000 0.00014 0.00014 2.66472 R12 2.63283 -0.00017 0.00000 -0.00038 -0.00038 2.63245 R13 2.05562 -0.00004 0.00000 -0.00010 -0.00010 2.05552 R14 2.63729 -0.00006 0.00000 -0.00007 -0.00007 2.63722 R15 2.05455 -0.00024 0.00000 -0.00064 -0.00064 2.05391 R16 2.64388 -0.00042 0.00000 -0.00081 -0.00081 2.64307 R17 2.05349 -0.00009 0.00000 -0.00025 -0.00025 2.05324 R18 2.62862 -0.00017 0.00000 -0.00042 -0.00042 2.62820 R19 2.05421 -0.00004 0.00000 -0.00011 -0.00011 2.05410 R20 2.05302 -0.00025 0.00000 -0.00065 -0.00065 2.05237 R21 2.66457 -0.00003 0.00000 0.00009 0.00009 2.66467 R22 2.66233 -0.00040 0.00000 -0.00069 -0.00069 2.66163 R23 2.62863 -0.00018 0.00000 -0.00039 -0.00039 2.62824 R24 2.05302 -0.00025 0.00000 -0.00066 -0.00066 2.05236 R25 2.64387 -0.00042 0.00000 -0.00079 -0.00079 2.64308 R26 2.05421 -0.00004 0.00000 -0.00011 -0.00011 2.05411 R27 2.63729 -0.00006 0.00000 -0.00010 -0.00010 2.63719 R28 2.05349 -0.00009 0.00000 -0.00024 -0.00024 2.05325 R29 2.63283 -0.00017 0.00000 -0.00040 -0.00040 2.63243 R30 2.05455 -0.00024 0.00000 -0.00065 -0.00065 2.05391 R31 2.05562 -0.00004 0.00000 -0.00011 -0.00011 2.05551 A1 2.22929 0.00001 0.00000 0.00053 0.00053 2.22982 A2 2.04997 -0.00005 0.00000 -0.00060 -0.00060 2.04937 A3 2.00392 0.00004 0.00000 0.00007 0.00007 2.00400 A4 2.15994 -0.00007 0.00000 0.00050 0.00024 2.16018 A5 2.09431 0.00012 0.00000 0.00114 0.00088 2.09519 A6 2.02819 -0.00001 0.00000 -0.00012 -0.00037 2.02782 A7 2.15999 -0.00007 0.00000 0.00062 0.00037 2.16036 A8 2.02816 -0.00001 0.00000 -0.00016 -0.00042 2.02775 A9 2.09427 0.00012 0.00000 0.00105 0.00080 2.09507 A10 2.22925 0.00001 0.00000 0.00044 0.00044 2.22969 A11 2.05000 -0.00005 0.00000 -0.00053 -0.00053 2.04947 A12 2.00394 0.00004 0.00000 0.00009 0.00009 2.00402 A13 2.07406 -0.00007 0.00000 -0.00014 -0.00014 2.07393 A14 2.15481 0.00010 0.00000 0.00032 0.00032 2.15513 A15 2.05431 -0.00003 0.00000 -0.00018 -0.00018 2.05413 A16 2.11834 -0.00006 0.00000 -0.00020 -0.00020 2.11814 A17 2.07614 -0.00001 0.00000 -0.00014 -0.00014 2.07599 A18 2.08871 0.00007 0.00000 0.00034 0.00034 2.08905 A19 2.09585 0.00008 0.00000 0.00032 0.00032 2.09617 A20 2.08997 -0.00005 0.00000 -0.00014 -0.00014 2.08982 A21 2.09737 -0.00003 0.00000 -0.00018 -0.00018 2.09719 A22 2.08380 -0.00002 0.00000 -0.00006 -0.00006 2.08374 A23 2.10033 0.00005 0.00000 0.00022 0.00022 2.10055 A24 2.09905 -0.00004 0.00000 -0.00016 -0.00016 2.09889 A25 2.10330 -0.00006 0.00000 -0.00022 -0.00022 2.10308 A26 2.09366 -0.00001 0.00000 -0.00011 -0.00011 2.09355 A27 2.08622 0.00006 0.00000 0.00033 0.00033 2.08655 A28 2.11077 0.00008 0.00000 0.00034 0.00034 2.11111 A29 2.09243 -0.00002 0.00000 -0.00012 -0.00012 2.09231 A30 2.07998 -0.00006 0.00000 -0.00021 -0.00021 2.07977 A31 2.15481 0.00010 0.00000 0.00030 0.00030 2.15512 A32 2.07406 -0.00007 0.00000 -0.00012 -0.00013 2.07393 A33 2.05432 -0.00003 0.00000 -0.00018 -0.00018 2.05414 A34 2.11076 0.00008 0.00000 0.00030 0.00030 2.11106 A35 2.09241 -0.00002 0.00000 -0.00009 -0.00009 2.09232 A36 2.08001 -0.00006 0.00000 -0.00021 -0.00021 2.07980 A37 2.10331 -0.00006 0.00000 -0.00020 -0.00020 2.10311 A38 2.08622 0.00006 0.00000 0.00031 0.00031 2.08653 A39 2.09366 -0.00001 0.00000 -0.00012 -0.00012 2.09354 A40 2.08380 -0.00001 0.00000 -0.00007 -0.00007 2.08373 A41 2.09905 -0.00004 0.00000 -0.00016 -0.00016 2.09890 A42 2.10033 0.00005 0.00000 0.00022 0.00022 2.10056 A43 2.09585 0.00008 0.00000 0.00030 0.00030 2.09615 A44 2.09737 -0.00003 0.00000 -0.00014 -0.00014 2.09723 A45 2.08997 -0.00005 0.00000 -0.00016 -0.00016 2.08981 A46 2.11834 -0.00006 0.00000 -0.00016 -0.00016 2.11818 A47 2.07613 -0.00001 0.00000 -0.00017 -0.00017 2.07596 A48 2.08871 0.00007 0.00000 0.00033 0.00033 2.08904 D1 3.12628 0.00047 0.00000 0.01579 0.01580 -3.14111 D2 0.02796 -0.00068 0.00000 -0.02775 -0.02776 0.00020 D3 -0.01340 0.00025 0.00000 0.01413 0.01414 0.00074 D4 -3.11172 -0.00090 0.00000 -0.02941 -0.02942 -3.14114 D5 -0.02344 -0.00003 0.00000 0.02389 0.02388 0.00045 D6 3.11752 -0.00001 0.00000 0.02455 0.02455 -3.14112 D7 3.11629 0.00018 0.00000 0.02551 0.02551 -3.14139 D8 -0.02594 0.00021 0.00000 0.02617 0.02617 0.00023 D9 3.14159 -0.00068 0.00000 0.00000 0.00000 -3.14159 D10 -0.04181 0.00042 0.00000 0.04194 0.04193 0.00013 D11 -0.04177 0.00042 0.00000 0.04206 0.04205 0.00028 D12 3.05801 0.00153 0.00000 0.08400 0.08398 -3.14119 D13 3.12629 0.00047 0.00000 0.01604 0.01605 -3.14084 D14 -0.01330 0.00025 0.00000 0.01406 0.01407 0.00077 D15 0.02801 -0.00067 0.00000 -0.02738 -0.02739 0.00062 D16 -3.11159 -0.00090 0.00000 -0.02936 -0.02937 -3.14096 D17 3.11860 -0.00001 0.00000 0.02423 0.02423 -3.14036 D18 -0.02232 -0.00003 0.00000 0.02374 0.02374 0.00142 D19 -0.02495 0.00021 0.00000 0.02617 0.02617 0.00122 D20 3.11732 0.00018 0.00000 0.02568 0.02568 -3.14019 D21 -3.13950 -0.00003 0.00000 -0.00217 -0.00217 3.14152 D22 0.00128 -0.00002 0.00000 -0.00111 -0.00110 0.00017 D23 0.00146 -0.00001 0.00000 -0.00170 -0.00170 -0.00024 D24 -3.14095 -0.00000 0.00000 -0.00064 -0.00064 3.14159 D25 3.13981 0.00002 0.00000 0.00180 0.00180 -3.14157 D26 -0.00437 0.00005 0.00000 0.00454 0.00454 0.00017 D27 -0.00111 0.00000 0.00000 0.00132 0.00132 0.00020 D28 3.13789 0.00003 0.00000 0.00406 0.00406 -3.14124 D29 -0.00078 0.00001 0.00000 0.00092 0.00092 0.00014 D30 3.14124 -0.00000 0.00000 0.00052 0.00052 -3.14143 D31 -3.14154 0.00001 0.00000 -0.00015 -0.00015 3.14149 D32 0.00047 -0.00001 0.00000 -0.00055 -0.00055 -0.00008 D33 -0.00030 -0.00000 0.00000 0.00030 0.00030 0.00000 D34 -3.14108 -0.00001 0.00000 -0.00057 -0.00057 3.14154 D35 3.14087 0.00001 0.00000 0.00070 0.00070 3.14158 D36 0.00009 -0.00000 0.00000 -0.00016 -0.00016 -0.00008 D37 0.00064 -0.00000 0.00000 -0.00068 -0.00068 -0.00004 D38 -3.14014 -0.00001 0.00000 -0.00161 -0.00161 3.14144 D39 3.14143 0.00000 0.00000 0.00019 0.00019 -3.14157 D40 0.00065 -0.00000 0.00000 -0.00074 -0.00074 -0.00009 D41 0.00008 0.00001 0.00000 -0.00015 -0.00015 -0.00006 D42 -3.13893 -0.00003 0.00000 -0.00287 -0.00287 3.14138 D43 3.14086 0.00001 0.00000 0.00078 0.00078 -3.14155 D44 0.00184 -0.00002 0.00000 -0.00194 -0.00194 -0.00010 D45 3.13982 0.00002 0.00000 0.00175 0.00175 3.14157 D46 -0.00444 0.00006 0.00000 0.00442 0.00442 -0.00002 D47 -0.00115 -0.00000 0.00000 0.00110 0.00110 -0.00005 D48 3.13778 0.00003 0.00000 0.00377 0.00377 3.14155 D49 -3.13949 -0.00003 0.00000 -0.00211 -0.00211 3.14159 D50 0.00125 -0.00003 0.00000 -0.00137 -0.00137 -0.00012 D51 0.00150 -0.00001 0.00000 -0.00148 -0.00148 0.00002 D52 -3.14094 -0.00000 0.00000 -0.00075 -0.00075 3.14149 D53 0.00009 0.00001 0.00000 -0.00007 -0.00007 0.00002 D54 3.14083 0.00001 0.00000 0.00067 0.00067 3.14150 D55 -3.13886 -0.00002 0.00000 -0.00272 -0.00272 -3.14158 D56 0.00188 -0.00002 0.00000 -0.00198 -0.00198 -0.00010 D57 0.00065 -0.00001 0.00000 -0.00061 -0.00061 0.00004 D58 3.14141 0.00000 0.00000 0.00012 0.00012 3.14154 D59 -3.14008 -0.00001 0.00000 -0.00136 -0.00136 -3.14144 D60 0.00068 -0.00000 0.00000 -0.00062 -0.00062 0.00005 D61 -0.00030 -0.00000 0.00000 0.00023 0.00023 -0.00007 D62 3.14085 0.00001 0.00000 0.00081 0.00081 -3.14153 D63 -3.14106 -0.00001 0.00000 -0.00050 -0.00050 -3.14157 D64 0.00009 0.00000 0.00000 0.00007 0.00007 0.00016 D65 -0.00080 0.00001 0.00000 0.00084 0.00084 0.00004 D66 -3.14153 0.00001 0.00000 0.00010 0.00010 -3.14143 D67 3.14123 -0.00000 0.00000 0.00026 0.00026 3.14150 D68 0.00050 -0.00001 0.00000 -0.00047 -0.00047 0.00003 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.151607 0.001800 NO RMS Displacement 0.041274 0.001200 NO Predicted change in Energy=-1.535083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336212 -0.681486 -0.018268 2 6 0 0.556839 0.196805 0.497034 3 6 0 1.758212 -0.195931 1.191033 4 6 0 2.651402 0.682174 1.706418 5 6 0 3.890833 0.382397 2.421348 6 6 0 4.684941 1.450852 2.881367 7 6 0 5.875676 1.225740 3.568401 8 6 0 6.305849 -0.078842 3.814567 9 6 0 5.531131 -1.153271 3.365528 10 6 0 4.342335 -0.928262 2.679665 11 1 0 3.757878 -1.778548 2.340604 12 1 0 5.857613 -2.173135 3.552139 13 1 0 7.233946 -0.259116 4.349993 14 1 0 6.467911 2.069955 3.911724 15 1 0 4.355886 2.470403 2.693212 16 1 0 2.438968 1.744958 1.584060 17 6 0 -1.574965 -0.382155 -0.734450 18 6 0 -2.024866 0.928327 -0.996281 19 6 0 -3.213149 1.152880 -1.683225 20 6 0 -3.988859 0.078169 -2.129901 21 6 0 -3.560215 -1.226242 -1.880276 22 6 0 -2.369982 -1.450883 -1.192244 23 1 0 -2.042074 -2.470305 -1.001426 24 1 0 -4.153172 -2.070699 -2.221752 25 1 0 -4.916550 0.258111 -2.666144 26 1 0 -3.538441 2.172628 -1.872541 27 1 0 -1.439525 1.778817 -0.659271 28 1 0 -0.124253 -1.744199 0.105497 29 1 0 0.387200 1.268552 0.398219 30 1 0 1.927984 -1.267696 1.289474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354426 0.000000 3 C 2.466736 1.441933 0.000000 4 C 3.709441 2.466858 1.354429 0.000000 5 C 4.995146 3.853951 2.529073 1.461909 0.000000 6 C 6.177923 4.929392 3.759636 2.471164 1.408482 7 C 7.422215 6.227522 4.962514 3.762763 2.442655 8 C 7.692255 6.643277 5.251443 4.287006 2.825970 9 C 6.789579 5.898690 4.458682 3.796622 2.437279 10 C 5.406343 4.512164 3.070835 2.529815 1.410109 11 H 4.850712 4.188964 2.797295 2.771576 2.166536 12 H 7.303171 6.561134 5.127304 4.673250 3.417259 13 H 8.750279 7.722493 6.321920 5.373473 3.912494 14 H 8.325345 7.078812 5.892170 4.621153 3.422047 15 H 6.269155 4.942186 4.014198 2.660223 2.156375 16 H 4.019541 2.668485 2.094026 1.090692 2.159985 17 C 1.461856 2.529098 3.853860 4.995280 6.357558 18 C 2.529735 3.070882 4.512203 5.406724 6.853738 19 C 3.796544 4.458747 5.898735 6.790008 8.240614 20 C 4.286944 5.251498 6.643233 7.692544 9.104721 21 C 3.762715 4.962540 6.227371 7.422306 8.752703 22 C 2.471115 3.759630 4.929189 6.177902 7.457665 23 H 2.660158 4.014126 4.941845 6.268913 7.419749 24 H 4.621086 5.892162 7.078581 8.325326 9.606355 25 H 5.373415 6.321981 7.722462 8.750602 10.171923 26 H 4.673174 5.127385 6.561256 7.303736 8.765644 27 H 2.771510 2.797369 4.189126 4.851268 6.312917 28 H 1.090690 2.093963 2.668182 4.019266 5.099656 29 H 2.121187 1.089580 2.157066 2.679894 4.141710 30 H 2.679630 2.157026 1.089585 2.121125 2.802984 6 7 8 9 10 6 C 0.000000 7 C 1.393034 0.000000 8 C 2.416231 1.395557 0.000000 9 C 2.780630 2.412377 1.398650 0.000000 10 C 2.412104 2.789393 2.421757 1.390782 0.000000 11 H 3.403071 3.875345 3.399077 2.141464 1.086065 12 H 3.867606 3.398962 2.157741 1.086985 2.146390 13 H 3.402687 2.158837 1.086527 2.160616 3.405755 14 H 2.150328 1.086882 2.157089 3.400746 3.876255 15 H 1.087733 2.150559 3.399771 3.868361 3.398718 16 H 2.610344 4.002269 4.822258 4.597263 3.459661 17 C 7.457913 8.752823 9.104548 8.240209 6.853383 18 C 7.767284 9.129258 9.672615 8.969477 7.582925 19 C 9.127109 10.497220 11.061383 10.357156 8.969465 20 C 10.110977 11.449743 11.888749 11.061030 9.672311 21 C 9.890535 11.168543 11.449323 10.496493 9.128645 22 C 8.647908 9.890346 10.110426 9.126305 7.766596 23 H 8.700821 9.860773 9.929789 8.840719 7.529210 24 H 10.796082 12.040356 12.239108 11.218070 9.874345 25 H 11.152854 12.501121 12.963619 12.146074 10.756956 26 H 9.525996 10.914488 11.589752 10.988908 9.614817 27 H 7.081862 8.467070 9.135478 8.566574 7.204628 28 H 6.406415 7.537333 7.607683 6.554416 5.219435 29 H 4.966873 6.338395 6.965437 6.413281 5.066959 30 H 4.186340 5.195672 5.191838 4.160020 2.806588 11 12 13 14 15 11 H 0.000000 12 H 2.456095 0.000000 13 H 4.292943 2.488841 0.000000 14 H 4.962224 4.301811 2.490675 0.000000 15 H 4.305290 4.955339 4.298654 2.470988 0.000000 16 H 3.837574 5.559849 5.887147 4.664335 2.330463 17 C 6.312297 8.765026 10.171706 9.606646 7.420306 18 C 7.204312 9.614607 10.757242 9.875176 7.530229 19 C 8.566195 10.988637 12.146408 11.219065 8.841909 20 C 9.134809 11.589087 12.963569 12.239791 9.930758 21 C 8.466131 10.913443 12.500620 12.040577 9.861370 22 C 7.080893 9.524922 11.152225 10.796071 8.701181 23 H 6.729572 9.122956 10.934879 10.824641 8.887904 24 H 9.137021 11.556995 13.271628 12.944959 10.825088 25 H 10.220627 12.675196 14.040237 13.272419 10.935950 26 H 9.305840 11.687542 12.675867 11.558345 9.124426 27 H 6.976181 9.306026 10.221301 9.138179 6.730841 28 H 4.479713 6.917084 8.623474 8.514210 6.673138 29 H 4.941573 7.191511 8.051596 7.068381 4.739399 30 H 2.171257 4.624009 6.207837 6.215067 4.673176 16 17 18 19 20 16 H 0.000000 17 C 5.100173 0.000000 18 C 5.220236 1.410082 0.000000 19 C 6.555314 2.437243 1.390803 0.000000 20 C 7.608459 2.825962 2.421802 1.398659 0.000000 21 C 7.537895 2.442666 2.789428 2.412365 1.395541 22 C 6.406814 1.408477 2.412084 2.780571 2.416187 23 H 6.673299 2.156348 3.398679 3.868299 3.399727 24 H 8.514679 3.422046 3.876290 3.400752 2.157098 25 H 8.624303 3.912490 3.405799 2.160629 1.086531 26 H 6.918122 3.417222 2.146398 1.086987 2.157746 27 H 4.480669 2.166517 1.086063 2.141499 3.399125 28 H 4.574983 2.159917 3.459572 4.597159 4.822157 29 H 2.417216 2.803189 2.806857 4.160325 5.192137 30 H 3.069848 4.141389 5.066776 6.413063 6.965091 21 22 23 24 25 21 C 0.000000 22 C 1.393021 0.000000 23 H 2.150540 1.087729 0.000000 24 H 1.086882 2.150308 2.470954 0.000000 25 H 2.158828 3.402654 4.298622 2.490701 0.000000 26 H 3.398948 3.867549 4.955278 4.301822 2.488849 27 H 3.875378 3.403053 4.305249 4.962257 4.292993 28 H 4.002176 2.610261 2.330353 4.664212 5.887050 29 H 5.195924 4.186520 4.673268 6.215290 6.208147 30 H 6.337930 4.966386 4.738761 7.067813 8.051252 26 27 28 29 30 26 H 0.000000 27 H 2.456126 0.000000 28 H 5.559752 3.837505 0.000000 29 H 4.624323 2.171539 3.069843 0.000000 30 H 7.191381 4.941555 2.416719 3.098532 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5784496 0.1440774 0.1364528 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9141213274 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002252 0.000060 0.003891 Rot= 1.000000 -0.000001 0.000001 0.000009 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.117382692 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204071 0.000051909 0.000140331 2 6 -0.000246636 0.000007630 -0.000144838 3 6 0.000255039 -0.000008276 0.000156078 4 6 -0.000195765 -0.000067214 -0.000115797 5 6 0.000058168 -0.000072328 0.000036297 6 6 -0.000025861 -0.000019118 0.000005862 7 6 0.000020476 -0.000011408 0.000010440 8 6 -0.000005114 0.000016533 -0.000004540 9 6 0.000029724 0.000009081 0.000012039 10 6 -0.000050767 0.000040060 -0.000024995 11 1 -0.000004320 0.000000539 -0.000001536 12 1 -0.000004435 -0.000002080 -0.000000508 13 1 0.000001910 -0.000002902 0.000001330 14 1 -0.000003391 0.000004281 -0.000005453 15 1 0.000005331 0.000000320 -0.000002838 16 1 -0.000014510 -0.000020052 -0.000022309 17 6 -0.000074592 0.000075251 -0.000032335 18 6 0.000020149 -0.000028870 0.000010749 19 6 -0.000024442 -0.000004570 -0.000004403 20 6 -0.000000699 0.000002593 0.000013081 21 6 -0.000011911 0.000002551 -0.000020295 22 6 0.000028665 0.000005931 0.000004349 23 1 -0.000005305 -0.000003699 0.000003521 24 1 0.000001302 -0.000002461 0.000005412 25 1 0.000001424 0.000004211 -0.000002135 26 1 0.000005580 0.000000878 -0.000002925 27 1 0.000004436 0.000001906 0.000000836 28 1 0.000029722 0.000017148 -0.000004744 29 1 -0.000041370 0.000011980 -0.000028923 30 1 0.000043123 -0.000009825 0.000018247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255039 RMS 0.000060830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248597 RMS 0.000036703 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 16 out of 31 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= -1.50D-04 DEPred=-1.54D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.9424D+00 4.2308D-01 Trust test= 9.76D-01 RLast= 1.41D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00144 0.01562 0.01630 0.01733 Eigenvalues --- 0.01750 0.01754 0.01761 0.01764 0.01766 Eigenvalues --- 0.01777 0.01832 0.01939 0.02062 0.02127 Eigenvalues --- 0.02153 0.02352 0.02411 0.02423 0.02604 Eigenvalues --- 0.02653 0.02669 0.02697 0.02776 0.02806 Eigenvalues --- 0.03166 0.11363 0.11973 0.13122 0.14057 Eigenvalues --- 0.14720 0.15412 0.15867 0.15961 0.15989 Eigenvalues --- 0.16001 0.16002 0.16022 0.16076 0.16121 Eigenvalues --- 0.17127 0.18110 0.20111 0.20926 0.21836 Eigenvalues --- 0.21994 0.22077 0.22233 0.22933 0.23705 Eigenvalues --- 0.23867 0.26676 0.31449 0.32809 0.33960 Eigenvalues --- 0.34164 0.34791 0.34800 0.34811 0.34812 Eigenvalues --- 0.34814 0.34818 0.34820 0.34824 0.34830 Eigenvalues --- 0.34862 0.35017 0.35253 0.35730 0.36221 Eigenvalues --- 0.38274 0.38388 0.39617 0.39951 0.41588 Eigenvalues --- 0.41809 0.42049 0.42444 0.43475 0.43957 Eigenvalues --- 0.49505 0.62826 0.645951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.29037489D-07 EMin= 1.31712569D-03 Quartic linear search produced a step of -0.00541. Iteration 1 RMS(Cart)= 0.00221497 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 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 2.55950 -0.00024 -0.00000 -0.00042 -0.00042 2.55908 R2 2.76251 0.00007 0.00001 0.00034 0.00034 2.76285 R3 2.06110 -0.00001 0.00000 -0.00005 -0.00005 2.06106 R4 2.72486 0.00016 0.00001 0.00055 0.00056 2.72542 R5 2.05901 0.00002 0.00000 -0.00001 -0.00000 2.05900 R6 2.55950 -0.00025 -0.00000 -0.00044 -0.00044 2.55906 R7 2.05902 0.00002 0.00000 -0.00001 -0.00001 2.05901 R8 2.76261 0.00004 0.00000 0.00025 0.00026 2.76287 R9 2.06111 -0.00001 0.00000 -0.00005 -0.00005 2.06105 R10 2.66165 -0.00001 0.00000 -0.00005 -0.00005 2.66160 R11 2.66472 -0.00005 -0.00000 -0.00015 -0.00015 2.66457 R12 2.63245 0.00001 0.00000 0.00004 0.00004 2.63249 R13 2.05552 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R14 2.63722 -0.00002 0.00000 -0.00004 -0.00004 2.63718 R15 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R16 2.64307 0.00000 0.00000 0.00000 0.00001 2.64307 R17 2.05324 0.00000 0.00000 0.00001 0.00001 2.05325 R18 2.62820 0.00003 0.00000 0.00010 0.00010 2.62830 R19 2.05410 0.00000 0.00000 0.00000 0.00000 2.05411 R20 2.05237 0.00000 0.00000 -0.00000 0.00000 2.05237 R21 2.66467 -0.00003 -0.00000 -0.00010 -0.00010 2.66457 R22 2.66163 -0.00001 0.00000 -0.00006 -0.00006 2.66158 R23 2.62824 0.00001 0.00000 0.00004 0.00004 2.62828 R24 2.05236 0.00000 0.00000 0.00000 0.00000 2.05237 R25 2.64308 -0.00001 0.00000 -0.00004 -0.00004 2.64305 R26 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R27 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63243 0.00002 0.00000 0.00004 0.00005 2.63247 R30 2.05391 -0.00000 0.00000 -0.00001 -0.00000 2.05390 R31 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.22982 -0.00007 -0.00000 -0.00038 -0.00038 2.22944 A2 2.04937 0.00001 0.00000 0.00010 0.00011 2.04948 A3 2.00400 0.00006 -0.00000 0.00027 0.00027 2.00427 A4 2.16018 -0.00005 -0.00000 -0.00031 -0.00031 2.15987 A5 2.09519 -0.00002 -0.00000 -0.00013 -0.00013 2.09505 A6 2.02782 0.00007 0.00000 0.00044 0.00044 2.02826 A7 2.16036 -0.00008 -0.00000 -0.00041 -0.00041 2.15996 A8 2.02775 0.00008 0.00000 0.00045 0.00045 2.02820 A9 2.09507 -0.00001 -0.00000 -0.00004 -0.00004 2.09503 A10 2.22969 -0.00005 -0.00000 -0.00028 -0.00028 2.22941 A11 2.04947 -0.00000 0.00000 0.00004 0.00005 2.04951 A12 2.00402 0.00005 -0.00000 0.00024 0.00024 2.00426 A13 2.07393 0.00000 0.00000 0.00004 0.00004 2.07396 A14 2.15513 -0.00001 -0.00000 -0.00008 -0.00008 2.15505 A15 2.05413 0.00001 0.00000 0.00004 0.00004 2.05417 A16 2.11814 0.00001 0.00000 0.00004 0.00004 2.11818 A17 2.07599 -0.00000 0.00000 0.00002 0.00002 2.07601 A18 2.08905 -0.00001 -0.00000 -0.00005 -0.00005 2.08900 A19 2.09617 -0.00001 -0.00000 -0.00004 -0.00004 2.09613 A20 2.08982 -0.00000 0.00000 -0.00004 -0.00004 2.08978 A21 2.09719 0.00001 0.00000 0.00008 0.00008 2.09727 A22 2.08374 -0.00001 0.00000 -0.00002 -0.00002 2.08372 A23 2.10055 0.00001 -0.00000 0.00005 0.00005 2.10060 A24 2.09889 0.00000 0.00000 -0.00003 -0.00003 2.09886 A25 2.10308 0.00000 0.00000 0.00003 0.00003 2.10311 A26 2.09355 0.00000 0.00000 0.00001 0.00001 2.09356 A27 2.08655 -0.00001 -0.00000 -0.00004 -0.00004 2.08651 A28 2.11111 -0.00001 -0.00000 -0.00005 -0.00005 2.11106 A29 2.09231 -0.00000 0.00000 0.00002 0.00002 2.09233 A30 2.07977 0.00001 0.00000 0.00003 0.00003 2.07980 A31 2.15512 -0.00001 -0.00000 -0.00007 -0.00007 2.15505 A32 2.07393 0.00001 0.00000 0.00003 0.00003 2.07396 A33 2.05414 0.00000 0.00000 0.00004 0.00004 2.05418 A34 2.11106 0.00000 -0.00000 -0.00000 -0.00001 2.11106 A35 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09233 A36 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A37 2.10311 -0.00000 0.00000 -0.00001 -0.00001 2.10310 A38 2.08653 -0.00000 -0.00000 -0.00001 -0.00001 2.08652 A39 2.09354 0.00000 0.00000 0.00002 0.00002 2.09357 A40 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08374 A41 2.09890 -0.00000 0.00000 -0.00005 -0.00005 2.09885 A42 2.10056 0.00001 -0.00000 0.00004 0.00004 2.10060 A43 2.09615 -0.00000 -0.00000 -0.00001 -0.00001 2.09614 A44 2.09723 0.00001 0.00000 0.00004 0.00004 2.09727 A45 2.08981 -0.00000 0.00000 -0.00003 -0.00003 2.08978 A46 2.11818 -0.00000 0.00000 -0.00002 -0.00002 2.11816 A47 2.07596 0.00001 0.00000 0.00005 0.00005 2.07602 A48 2.08904 -0.00000 -0.00000 -0.00003 -0.00003 2.08901 D1 -3.14111 -0.00001 -0.00009 -0.00045 -0.00053 3.14154 D2 0.00020 -0.00001 0.00015 -0.00041 -0.00026 -0.00007 D3 0.00074 -0.00002 -0.00008 -0.00082 -0.00090 -0.00016 D4 -3.14114 -0.00001 0.00016 -0.00079 -0.00063 3.14141 D5 0.00045 -0.00000 -0.00013 -0.00140 -0.00153 -0.00108 D6 -3.14112 -0.00000 -0.00013 -0.00128 -0.00141 3.14066 D7 -3.14139 0.00000 -0.00014 -0.00103 -0.00117 3.14062 D8 0.00023 0.00000 -0.00014 -0.00091 -0.00105 -0.00082 D9 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D10 0.00013 -0.00000 -0.00023 0.00017 -0.00006 0.00007 D11 0.00028 -0.00000 -0.00023 -0.00003 -0.00026 0.00002 D12 -3.14119 -0.00001 -0.00045 0.00014 -0.00032 -3.14151 D13 -3.14084 -0.00002 -0.00009 -0.00047 -0.00056 -3.14140 D14 0.00077 -0.00001 -0.00008 -0.00062 -0.00070 0.00007 D15 0.00062 -0.00001 0.00015 -0.00065 -0.00050 0.00012 D16 -3.14096 -0.00001 0.00016 -0.00080 -0.00064 3.14159 D17 -3.14036 0.00000 -0.00013 -0.00140 -0.00153 3.14129 D18 0.00142 -0.00000 -0.00013 -0.00155 -0.00168 -0.00026 D19 0.00122 -0.00000 -0.00014 -0.00126 -0.00140 -0.00018 D20 -3.14019 -0.00000 -0.00014 -0.00140 -0.00154 3.14146 D21 3.14152 0.00000 0.00001 0.00007 0.00008 -3.14158 D22 0.00017 -0.00000 0.00001 -0.00019 -0.00018 -0.00001 D23 -0.00024 0.00000 0.00001 0.00020 0.00021 -0.00003 D24 3.14159 -0.00000 0.00000 -0.00005 -0.00005 3.14155 D25 -3.14157 -0.00000 -0.00001 0.00002 0.00001 -3.14156 D26 0.00017 -0.00000 -0.00002 -0.00017 -0.00019 -0.00002 D27 0.00020 -0.00000 -0.00001 -0.00013 -0.00013 0.00007 D28 -3.14124 -0.00000 -0.00002 -0.00031 -0.00033 -3.14157 D29 0.00014 -0.00000 -0.00000 -0.00015 -0.00015 -0.00001 D30 -3.14143 -0.00000 -0.00000 -0.00021 -0.00021 3.14154 D31 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14159 D32 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D33 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D34 3.14154 0.00000 0.00000 -0.00002 -0.00001 3.14152 D35 3.14158 0.00000 -0.00000 0.00007 0.00006 -3.14154 D36 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00003 D37 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D38 3.14144 0.00000 0.00001 0.00010 0.00011 3.14155 D39 -3.14157 0.00000 -0.00000 0.00009 0.00009 -3.14148 D40 -0.00009 0.00000 0.00000 0.00013 0.00013 0.00004 D41 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D42 3.14138 -0.00000 0.00002 0.00018 0.00019 3.14157 D43 -3.14155 -0.00000 -0.00000 -0.00004 -0.00005 3.14159 D44 -0.00010 -0.00000 0.00001 0.00014 0.00015 0.00005 D45 3.14157 0.00000 -0.00001 0.00013 0.00012 -3.14149 D46 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D47 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 D48 3.14155 0.00000 -0.00002 -0.00012 -0.00014 3.14141 D49 3.14159 -0.00000 0.00001 -0.00014 -0.00012 3.14146 D50 -0.00012 0.00000 0.00001 0.00002 0.00003 -0.00009 D51 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 D52 3.14149 0.00000 0.00000 0.00014 0.00014 -3.14155 D53 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00005 D54 3.14150 0.00000 -0.00000 0.00010 0.00010 -3.14158 D55 -3.14158 -0.00000 0.00001 0.00016 0.00018 -3.14140 D56 -0.00010 0.00000 0.00001 0.00024 0.00025 0.00015 D57 0.00004 -0.00000 0.00000 -0.00007 -0.00006 -0.00002 D58 3.14154 0.00000 -0.00000 0.00008 0.00008 -3.14156 D59 -3.14144 -0.00000 0.00001 -0.00014 -0.00013 -3.14157 D60 0.00005 -0.00000 0.00000 0.00001 0.00002 0.00007 D61 -0.00007 0.00000 -0.00000 0.00006 0.00006 -0.00002 D62 -3.14153 -0.00000 -0.00000 -0.00000 -0.00001 -3.14153 D63 -3.14157 -0.00000 0.00000 -0.00009 -0.00009 3.14153 D64 0.00016 -0.00000 -0.00000 -0.00015 -0.00015 0.00001 D65 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 D66 -3.14143 -0.00000 -0.00000 -0.00017 -0.00017 3.14158 D67 3.14150 0.00000 -0.00000 0.00004 0.00004 3.14154 D68 0.00003 -0.00000 0.00000 -0.00012 -0.00011 -0.00009 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008386 0.001800 NO RMS Displacement 0.002215 0.001200 NO Predicted change in Energy=-3.190589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335458 -0.681835 -0.018994 2 6 0 0.557200 0.196594 0.496174 3 6 0 1.758817 -0.196275 1.190292 4 6 0 2.651534 0.682062 1.705495 5 6 0 3.890786 0.382381 2.421056 6 6 0 4.685793 1.450864 2.879374 7 6 0 5.876364 1.225870 3.566775 8 6 0 6.305316 -0.078673 3.815156 9 6 0 5.529568 -1.153132 3.367958 10 6 0 4.340962 -0.928198 2.681633 11 1 0 3.755599 -1.778505 2.344188 12 1 0 5.855028 -2.172990 3.556385 13 1 0 7.233262 -0.258954 4.350851 14 1 0 6.469364 2.070173 3.908557 15 1 0 4.357748 2.470402 2.689403 16 1 0 2.439104 1.744738 1.582452 17 6 0 -1.574649 -0.382315 -0.734709 18 6 0 -2.025636 0.928214 -0.994156 19 6 0 -3.214215 1.153007 -1.680554 20 6 0 -3.989106 0.078456 -2.128972 21 6 0 -3.559337 -1.226039 -1.881732 22 6 0 -2.368798 -1.450899 -1.194250 23 1 0 -2.040111 -2.470394 -1.005162 24 1 0 -4.151632 -2.070408 -2.224565 25 1 0 -4.916973 0.258621 -2.664838 26 1 0 -3.540306 2.172826 -1.868103 27 1 0 -1.441012 1.778588 -0.655606 28 1 0 -0.122874 -1.744482 0.104032 29 1 0 0.387017 1.268259 0.397430 30 1 0 1.928984 -1.267955 1.288933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354205 0.000000 3 C 2.466603 1.442231 0.000000 4 C 3.708935 2.466652 1.354198 0.000000 5 C 4.994751 3.853892 2.528816 1.462047 0.000000 6 C 6.177533 4.929313 3.759422 2.471288 1.408457 7 C 7.421847 6.227480 4.962294 3.762927 2.442676 8 C 7.691840 6.643212 5.251133 4.287134 2.825959 9 C 6.789116 5.898589 4.458292 3.796683 2.437218 10 C 5.405829 4.512012 3.070388 2.529812 1.410027 11 H 4.850161 4.188786 2.796795 2.771511 2.166474 12 H 7.302671 6.561007 5.126865 4.673274 3.417183 13 H 8.749852 7.722427 6.321599 5.373608 3.912489 14 H 8.324951 7.078725 5.891944 4.621273 3.422041 15 H 6.268827 4.942128 4.014093 2.660339 2.156362 16 H 4.018840 2.668017 2.093827 1.090663 2.160243 17 C 1.462037 2.528831 3.853860 4.994808 6.357247 18 C 2.529802 3.070405 4.512025 5.405980 6.853149 19 C 3.796665 4.458299 5.898590 6.789265 8.240030 20 C 4.287095 5.251117 6.643162 7.691915 9.104274 21 C 3.762891 4.962277 6.227400 7.421857 8.752447 22 C 2.471267 3.759419 4.929232 6.177522 7.457462 23 H 2.660322 4.014082 4.942013 6.268745 7.419759 24 H 4.621241 5.891928 7.078632 8.324934 9.606167 25 H 5.373568 6.321583 7.722379 8.749938 10.171443 26 H 4.673258 5.126875 6.561030 7.302866 8.764913 27 H 2.771498 2.796811 4.188834 4.850371 6.312156 28 H 1.090663 2.093812 2.667896 4.018723 5.099177 29 H 2.120907 1.089577 2.157620 2.680055 4.142008 30 H 2.679908 2.157583 1.089581 2.120889 2.802495 6 7 8 9 10 6 C 0.000000 7 C 1.393055 0.000000 8 C 2.416201 1.395538 0.000000 9 C 2.780552 2.412352 1.398654 0.000000 10 C 2.412042 2.789434 2.421829 1.390835 0.000000 11 H 3.403015 3.875388 3.399152 2.141533 1.086067 12 H 3.867528 3.398942 2.157750 1.086986 2.146414 13 H 3.402693 2.158854 1.086533 2.160604 3.405815 14 H 2.150322 1.086882 2.157122 3.400758 3.876295 15 H 1.087731 2.150543 3.399725 3.868281 3.398650 16 H 2.610743 4.002689 4.822592 4.597461 3.459747 17 C 7.457565 8.752520 9.104247 8.239899 6.853016 18 C 7.766639 9.128652 9.672025 8.968899 7.582299 19 C 9.126433 10.496589 11.060802 10.356615 8.968879 20 C 10.110435 11.449261 11.888333 11.060660 9.671882 21 C 9.890203 11.168283 11.449121 10.496321 9.128403 22 C 8.647653 9.890154 10.110263 9.126149 7.766375 23 H 8.700786 9.860809 9.929852 8.840781 7.529205 24 H 10.795816 12.040173 12.238996 11.217992 9.874188 25 H 11.152258 12.500588 12.963174 12.145695 10.756517 26 H 9.525149 10.913675 11.589002 10.988218 9.614095 27 H 7.081048 8.466286 9.134700 8.565806 7.203824 28 H 6.405938 7.536872 7.607167 6.553855 5.218829 29 H 4.967179 6.338727 6.965726 6.413501 5.067118 30 H 4.185867 5.195145 5.191192 4.159295 2.805831 11 12 13 14 15 11 H 0.000000 12 H 2.456144 0.000000 13 H 4.293003 2.488823 0.000000 14 H 4.962267 4.301844 2.490782 0.000000 15 H 4.305225 4.955259 4.298648 2.470919 0.000000 16 H 3.837530 5.559994 5.887509 4.664726 2.330906 17 C 6.311932 8.764708 10.171403 9.606287 7.419964 18 C 7.203717 9.614039 10.756657 9.874497 7.529578 19 C 8.565664 10.988128 12.145833 11.218335 8.841192 20 C 9.134435 11.588756 12.963159 12.239210 9.930161 21 C 8.465926 10.913299 12.500422 12.040237 9.860993 22 C 7.080686 9.524772 11.152061 10.795819 8.700907 23 H 6.729570 9.123014 10.934935 10.824627 8.887850 24 H 9.136904 11.556953 13.271522 12.944696 10.824767 25 H 10.220261 12.674871 14.039801 13.271771 10.935279 26 H 9.305194 11.686893 12.675122 11.557414 9.123523 27 H 6.975417 9.305269 10.220530 9.137322 6.730031 28 H 4.479063 6.916478 8.622935 8.513730 6.672733 29 H 4.941657 7.191685 8.051893 7.068664 4.739724 30 H 2.170425 4.623229 6.207157 6.214546 4.672850 16 17 18 19 20 16 H 0.000000 17 C 5.099392 0.000000 18 C 5.219150 1.410031 0.000000 19 C 6.554187 2.437214 1.390825 0.000000 20 C 7.607433 2.825930 2.421798 1.398640 0.000000 21 C 7.537067 2.442646 2.789415 2.412352 1.395541 22 C 6.406098 1.408447 2.412048 2.780566 2.416201 23 H 6.672814 2.156357 3.398656 3.868295 3.399730 24 H 8.513902 3.422013 3.876273 3.400750 2.157120 25 H 8.623218 3.912458 3.405784 2.160585 1.086532 26 H 6.916859 3.417182 2.146408 1.086987 2.157744 27 H 4.479437 2.166476 1.086065 2.141522 3.399122 28 H 4.574288 2.160240 3.459743 4.597453 4.822567 29 H 2.417099 2.802547 2.805894 4.159348 5.191223 30 H 3.069641 4.141851 5.067018 6.413377 6.965535 21 22 23 24 25 21 C 0.000000 22 C 1.393045 0.000000 23 H 2.150544 1.087732 0.000000 24 H 1.086879 2.150311 2.470922 0.000000 25 H 2.158854 3.402688 4.298649 2.490776 0.000000 26 H 3.398945 3.867543 4.955274 4.301838 2.488811 27 H 3.875367 3.403015 4.305224 4.962243 4.292973 28 H 4.002664 2.610729 2.330892 4.664706 5.887483 29 H 5.195173 4.185904 4.672874 6.214572 6.207187 30 H 6.338497 4.966951 4.739457 7.068415 8.051700 26 27 28 29 30 26 H 0.000000 27 H 2.456136 0.000000 28 H 5.559987 3.837520 0.000000 29 H 4.623283 2.170487 3.069639 0.000000 30 H 7.191591 4.941612 2.416855 3.099165 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5784582 0.1440902 0.1364642 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9311882153 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000019 -0.000019 -0.000020 Rot= 1.000000 -0.000002 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) = -618.117382989 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002758 0.000013474 -0.000007476 2 6 -0.000016548 -0.000044830 -0.000000697 3 6 0.000011824 0.000037278 0.000003928 4 6 0.000012032 -0.000008612 -0.000002066 5 6 -0.000006265 0.000001670 -0.000000273 6 6 -0.000002382 -0.000002286 0.000002347 7 6 -0.000003381 0.000001071 -0.000004267 8 6 -0.000001647 -0.000006568 -0.000007497 9 6 0.000002774 0.000005162 -0.000005521 10 6 0.000003043 0.000003495 0.000010110 11 1 0.000004618 -0.000002666 0.000002066 12 1 -0.000002236 -0.000000799 -0.000000059 13 1 -0.000002355 0.000000371 0.000002435 14 1 -0.000001793 0.000000134 0.000000248 15 1 -0.000000813 0.000000915 -0.000000298 16 1 -0.000001963 -0.000000927 -0.000001310 17 6 0.000005624 0.000006968 0.000010350 18 6 0.000001089 -0.000006361 0.000001064 19 6 0.000000642 0.000001094 0.000000572 20 6 -0.000000932 -0.000002739 -0.000005332 21 6 0.000000470 0.000000691 -0.000007950 22 6 -0.000001626 0.000000415 0.000005008 23 1 0.000000258 -0.000000656 -0.000000033 24 1 -0.000001560 -0.000001201 0.000002460 25 1 -0.000001928 -0.000001220 0.000002205 26 1 0.000000936 0.000000519 0.000001738 27 1 -0.000002220 0.000003167 -0.000002639 28 1 0.000000722 0.000000742 -0.000000114 29 1 0.000008579 0.000008597 0.000003887 30 1 -0.000007720 -0.000006896 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044830 RMS 0.000007764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019475 RMS 0.000004285 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 16 out of 31 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= -2.98D-07 DEPred=-3.19D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 4.72D-03 DXMaxT set to 1.15D+00 ITU= 0 1 0 Eigenvalues --- 0.00136 0.00145 0.01564 0.01630 0.01730 Eigenvalues --- 0.01750 0.01754 0.01761 0.01764 0.01766 Eigenvalues --- 0.01778 0.01837 0.01933 0.02068 0.02139 Eigenvalues --- 0.02155 0.02348 0.02411 0.02420 0.02587 Eigenvalues --- 0.02651 0.02669 0.02704 0.02767 0.02789 Eigenvalues --- 0.03165 0.11430 0.11974 0.13173 0.14067 Eigenvalues --- 0.14723 0.15325 0.15847 0.15961 0.15990 Eigenvalues --- 0.16001 0.16003 0.16013 0.16061 0.16106 Eigenvalues --- 0.17125 0.18811 0.20336 0.21226 0.21855 Eigenvalues --- 0.21994 0.22113 0.22236 0.22941 0.23705 Eigenvalues --- 0.24204 0.26681 0.31422 0.32875 0.33648 Eigenvalues --- 0.34289 0.34790 0.34800 0.34811 0.34812 Eigenvalues --- 0.34814 0.34818 0.34820 0.34826 0.34830 Eigenvalues --- 0.34860 0.35018 0.35167 0.35689 0.35974 Eigenvalues --- 0.38277 0.38385 0.39616 0.39925 0.41546 Eigenvalues --- 0.41809 0.41970 0.42452 0.43547 0.44002 Eigenvalues --- 0.49561 0.60616 0.645921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.44452548D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56982 0.43018 Iteration 1 RMS(Cart)= 0.00092700 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 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 2.55908 -0.00001 0.00018 -0.00022 -0.00004 2.55904 R2 2.76285 -0.00000 -0.00015 0.00014 -0.00001 2.76284 R3 2.06106 -0.00000 0.00002 -0.00002 0.00000 2.06106 R4 2.72542 -0.00000 -0.00024 0.00026 0.00001 2.72544 R5 2.05900 0.00001 0.00000 0.00002 0.00002 2.05903 R6 2.55906 -0.00001 0.00019 -0.00022 -0.00003 2.55904 R7 2.05901 0.00001 0.00000 0.00001 0.00002 2.05903 R8 2.76287 -0.00001 -0.00011 0.00008 -0.00003 2.76283 R9 2.06105 -0.00000 0.00002 -0.00002 0.00000 2.06106 R10 2.66160 -0.00001 0.00002 -0.00003 -0.00001 2.66159 R11 2.66457 0.00000 0.00007 -0.00007 -0.00000 2.66456 R12 2.63249 -0.00001 -0.00002 0.00000 -0.00002 2.63248 R13 2.05551 0.00000 0.00000 0.00000 0.00000 2.05552 R14 2.63718 0.00000 0.00002 -0.00001 0.00001 2.63719 R15 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R16 2.64307 -0.00001 -0.00000 -0.00002 -0.00002 2.64305 R17 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R18 2.62830 -0.00001 -0.00004 0.00003 -0.00001 2.62828 R19 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R20 2.05237 -0.00000 -0.00000 0.00000 0.00000 2.05237 R21 2.66457 -0.00000 0.00004 -0.00005 -0.00000 2.66457 R22 2.66158 0.00000 0.00002 -0.00001 0.00001 2.66159 R23 2.62828 0.00000 -0.00002 0.00002 0.00001 2.62828 R24 2.05237 0.00000 -0.00000 0.00001 0.00000 2.05237 R25 2.64305 0.00000 0.00002 -0.00000 0.00001 2.64306 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63719 -0.00000 -0.00000 0.00000 -0.00000 2.63719 R28 2.05325 0.00000 -0.00000 0.00000 0.00000 2.05325 R29 2.63247 0.00000 -0.00002 0.00003 0.00001 2.63248 R30 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R31 2.05551 0.00000 -0.00000 0.00000 0.00000 2.05552 A1 2.22944 0.00001 0.00016 -0.00011 0.00005 2.22949 A2 2.04948 -0.00000 -0.00005 0.00002 -0.00002 2.04946 A3 2.00427 -0.00000 -0.00012 0.00009 -0.00003 2.00424 A4 2.15987 0.00002 0.00013 -0.00004 0.00009 2.15996 A5 2.09505 0.00000 0.00006 -0.00002 0.00004 2.09509 A6 2.02826 -0.00002 -0.00019 0.00006 -0.00013 2.02813 A7 2.15996 0.00000 0.00018 -0.00017 0.00000 2.15996 A8 2.02820 -0.00001 -0.00019 0.00013 -0.00007 2.02813 A9 2.09503 0.00001 0.00002 0.00005 0.00007 2.09510 A10 2.22941 0.00001 0.00012 -0.00005 0.00007 2.22948 A11 2.04951 -0.00001 -0.00002 -0.00004 -0.00006 2.04946 A12 2.00426 -0.00000 -0.00010 0.00008 -0.00002 2.00424 A13 2.07396 -0.00001 -0.00002 -0.00003 -0.00005 2.07392 A14 2.15505 0.00001 0.00003 0.00002 0.00005 2.15510 A15 2.05417 -0.00000 -0.00002 0.00001 -0.00000 2.05416 A16 2.11818 -0.00000 -0.00002 0.00001 -0.00000 2.11817 A17 2.07601 0.00000 -0.00001 0.00000 -0.00000 2.07601 A18 2.08900 0.00000 0.00002 -0.00002 0.00001 2.08900 A19 2.09613 0.00000 0.00002 -0.00002 0.00000 2.09613 A20 2.08978 -0.00000 0.00002 -0.00002 -0.00000 2.08978 A21 2.09727 0.00000 -0.00004 0.00003 -0.00000 2.09727 A22 2.08372 0.00000 0.00001 -0.00001 0.00000 2.08372 A23 2.10060 -0.00000 -0.00002 0.00001 -0.00001 2.10059 A24 2.09886 -0.00000 0.00001 -0.00000 0.00001 2.09887 A25 2.10311 -0.00000 -0.00001 0.00001 -0.00001 2.10311 A26 2.09356 0.00000 -0.00000 0.00003 0.00003 2.09358 A27 2.08651 -0.00000 0.00002 -0.00004 -0.00002 2.08649 A28 2.11106 0.00000 0.00002 -0.00001 0.00001 2.11107 A29 2.09233 0.00001 -0.00001 0.00004 0.00003 2.09236 A30 2.07980 -0.00001 -0.00001 -0.00003 -0.00004 2.07976 A31 2.15505 0.00001 0.00003 0.00003 0.00006 2.15510 A32 2.07396 -0.00001 -0.00001 -0.00003 -0.00004 2.07392 A33 2.05418 -0.00000 -0.00002 0.00000 -0.00002 2.05416 A34 2.11106 0.00000 0.00000 0.00000 0.00000 2.11106 A35 2.09233 0.00000 -0.00000 0.00003 0.00003 2.09236 A36 2.07980 -0.00000 -0.00000 -0.00004 -0.00004 2.07977 A37 2.10310 0.00000 0.00000 0.00001 0.00001 2.10311 A38 2.08652 -0.00000 0.00001 -0.00003 -0.00002 2.08650 A39 2.09357 0.00000 -0.00001 0.00002 0.00001 2.09358 A40 2.08374 -0.00000 -0.00000 -0.00001 -0.00001 2.08372 A41 2.09885 0.00000 0.00002 -0.00000 0.00002 2.09887 A42 2.10060 0.00000 -0.00002 0.00001 -0.00001 2.10059 A43 2.09614 -0.00000 0.00001 -0.00001 -0.00000 2.09613 A44 2.09727 0.00000 -0.00002 0.00002 0.00000 2.09727 A45 2.08978 -0.00000 0.00001 -0.00001 0.00000 2.08978 A46 2.11816 0.00000 0.00001 0.00001 0.00002 2.11818 A47 2.07602 -0.00000 -0.00002 0.00002 -0.00001 2.07601 A48 2.08901 -0.00000 0.00001 -0.00003 -0.00001 2.08900 D1 3.14154 -0.00000 0.00023 -0.00026 -0.00003 3.14151 D2 -0.00007 -0.00000 0.00011 -0.00014 -0.00003 -0.00010 D3 -0.00016 0.00000 0.00039 -0.00030 0.00009 -0.00007 D4 3.14141 -0.00000 0.00027 -0.00018 0.00009 3.14150 D5 -0.00108 0.00000 0.00066 0.00034 0.00100 -0.00009 D6 3.14066 0.00000 0.00061 0.00032 0.00093 3.14159 D7 3.14062 0.00000 0.00050 0.00037 0.00087 3.14150 D8 -0.00082 0.00000 0.00045 0.00036 0.00081 -0.00002 D9 -3.14159 -0.00000 0.00000 0.00000 -0.00000 -3.14159 D10 0.00007 -0.00000 0.00003 -0.00016 -0.00014 -0.00007 D11 0.00002 0.00000 0.00011 -0.00011 -0.00000 0.00002 D12 -3.14151 -0.00000 0.00014 -0.00028 -0.00014 3.14154 D13 -3.14140 -0.00000 0.00024 -0.00040 -0.00016 -3.14156 D14 0.00007 -0.00000 0.00030 -0.00032 -0.00002 0.00005 D15 0.00012 -0.00000 0.00021 -0.00023 -0.00002 0.00011 D16 3.14159 0.00000 0.00027 -0.00015 0.00013 -3.14147 D17 3.14129 0.00000 0.00066 0.00011 0.00077 -3.14112 D18 -0.00026 0.00000 0.00072 0.00009 0.00081 0.00055 D19 -0.00018 -0.00000 0.00060 0.00003 0.00063 0.00045 D20 3.14146 0.00000 0.00066 0.00001 0.00067 -3.14106 D21 -3.14158 0.00000 -0.00003 0.00007 0.00004 -3.14154 D22 -0.00001 0.00000 0.00008 -0.00000 0.00008 0.00007 D23 -0.00003 0.00000 -0.00009 0.00009 0.00000 -0.00003 D24 3.14155 0.00000 0.00002 0.00002 0.00004 3.14158 D25 -3.14156 -0.00000 -0.00000 -0.00012 -0.00012 3.14150 D26 -0.00002 -0.00000 0.00008 -0.00004 0.00004 0.00002 D27 0.00007 -0.00000 0.00006 -0.00014 -0.00008 -0.00001 D28 -3.14157 -0.00000 0.00014 -0.00006 0.00008 -3.14149 D29 -0.00001 0.00000 0.00007 -0.00002 0.00005 0.00003 D30 3.14154 0.00000 0.00009 -0.00002 0.00007 -3.14157 D31 -3.14159 0.00000 -0.00005 0.00005 0.00001 -3.14158 D32 -0.00003 0.00000 -0.00002 0.00006 0.00003 0.00000 D33 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 D34 3.14152 0.00000 0.00001 0.00005 0.00005 3.14157 D35 -3.14154 -0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D36 -0.00003 0.00000 -0.00002 0.00005 0.00003 -0.00001 D37 0.00003 -0.00000 -0.00003 -0.00004 -0.00007 -0.00004 D38 3.14155 0.00000 -0.00005 0.00006 0.00001 3.14156 D39 -3.14148 -0.00000 -0.00004 -0.00009 -0.00014 3.14157 D40 0.00004 -0.00000 -0.00006 0.00001 -0.00005 -0.00001 D41 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D42 3.14157 -0.00000 -0.00008 0.00004 -0.00005 3.14153 D43 3.14159 0.00000 0.00002 0.00002 0.00004 -3.14156 D44 0.00005 -0.00000 -0.00006 -0.00007 -0.00013 -0.00008 D45 -3.14149 -0.00000 -0.00005 0.00004 -0.00002 -3.14151 D46 -0.00004 -0.00000 0.00001 0.00008 0.00009 0.00005 D47 -0.00005 -0.00000 -0.00000 0.00005 0.00005 0.00001 D48 3.14141 0.00000 0.00006 0.00009 0.00016 3.14156 D49 3.14146 0.00000 0.00005 -0.00001 0.00004 3.14151 D50 -0.00009 0.00000 -0.00001 0.00006 0.00005 -0.00005 D51 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D52 -3.14155 0.00000 -0.00006 0.00005 -0.00002 -3.14156 D53 0.00005 -0.00000 -0.00001 -0.00002 -0.00004 0.00001 D54 -3.14158 -0.00000 -0.00004 0.00003 -0.00002 3.14159 D55 -3.14140 -0.00000 -0.00008 -0.00007 -0.00014 -3.14155 D56 0.00015 -0.00000 -0.00011 -0.00001 -0.00012 0.00003 D57 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00002 D58 -3.14156 -0.00000 -0.00004 -0.00002 -0.00006 3.14156 D59 -3.14157 0.00000 0.00006 -0.00008 -0.00003 3.14159 D60 0.00007 -0.00000 -0.00001 -0.00007 -0.00008 -0.00001 D61 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00002 D62 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 3.14158 D63 3.14153 0.00000 0.00004 0.00005 0.00009 -3.14157 D64 0.00001 -0.00000 0.00007 -0.00009 -0.00002 -0.00001 D65 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 D66 3.14158 -0.00000 0.00008 -0.00010 -0.00003 3.14155 D67 3.14154 0.00000 -0.00002 0.00010 0.00008 -3.14156 D68 -0.00009 0.00000 0.00005 0.00003 0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003363 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-1.222328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335410 -0.681856 -0.019189 2 6 0 0.557285 0.196445 0.496073 3 6 0 1.758944 -0.196453 1.190120 4 6 0 2.651635 0.681853 1.705380 5 6 0 3.890831 0.382253 2.421036 6 6 0 4.685242 1.450825 2.880168 7 6 0 5.875771 1.225963 3.567669 8 6 0 6.305313 -0.078535 3.815292 9 6 0 5.530186 -1.153075 3.367244 10 6 0 4.341572 -0.928272 2.680906 11 1 0 3.756742 -1.778671 2.342768 12 1 0 5.856079 -2.172905 3.555073 13 1 0 7.233211 -0.258697 4.351108 14 1 0 6.468273 2.070333 3.910145 15 1 0 4.356737 2.470325 2.690784 16 1 0 2.439120 1.744521 1.582408 17 6 0 -1.574639 -0.382254 -0.734796 18 6 0 -2.025138 0.928274 -0.995081 19 6 0 -3.213789 1.153078 -1.681357 20 6 0 -3.989235 0.078538 -2.128862 21 6 0 -3.559933 -1.225961 -1.880832 22 6 0 -2.369337 -1.450824 -1.193441 23 1 0 -2.041033 -2.470325 -1.003715 24 1 0 -4.152682 -2.070328 -2.222888 25 1 0 -4.917184 0.258704 -2.664590 26 1 0 -3.539481 2.172908 -1.869538 27 1 0 -1.440048 1.778670 -0.657385 28 1 0 -0.122890 -1.744525 0.103762 29 1 0 0.387176 1.268152 0.397513 30 1 0 1.929023 -1.268159 1.288727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354184 0.000000 3 C 2.466650 1.442239 0.000000 4 C 3.708946 2.466647 1.354183 0.000000 5 C 4.994811 3.853898 2.528833 1.462029 0.000000 6 C 6.177504 4.929240 3.759389 2.471235 1.408452 7 C 7.421866 6.227431 4.962285 3.762875 2.442663 8 C 7.691973 6.643241 5.251181 4.287106 2.825951 9 C 6.789345 5.898692 4.458393 3.796684 2.437217 10 C 5.406052 4.512129 3.070500 2.529830 1.410027 11 H 4.850521 4.189020 2.797000 2.771589 2.166494 12 H 7.302953 6.561137 5.126976 4.673272 3.417174 13 H 8.750005 7.722463 6.321655 5.373579 3.912480 14 H 8.324922 7.078638 5.891913 4.621211 3.422027 15 H 6.268688 4.941975 4.014003 2.660267 2.156357 16 H 4.018761 2.667951 2.093778 1.090663 2.160216 17 C 1.462034 2.528840 3.853907 4.994815 6.357288 18 C 2.529835 3.070509 4.512138 5.406054 6.853224 19 C 3.796689 4.458402 5.898702 6.789348 8.240111 20 C 4.287115 5.251194 6.643254 7.691980 9.104354 21 C 3.762886 4.962298 6.227446 7.421877 8.752503 22 C 2.471241 3.759397 4.929250 6.177510 7.457500 23 H 2.660275 4.014011 4.941987 6.268697 7.419780 24 H 4.621223 5.891927 7.078655 8.324934 9.606211 25 H 5.373588 6.321668 7.722476 8.750012 10.171528 26 H 4.673279 5.126989 6.561150 7.302959 8.764988 27 H 2.771589 2.797005 4.189025 4.850519 6.312283 28 H 1.090664 2.093780 2.667958 4.018767 5.099304 29 H 2.120920 1.089590 2.157554 2.679932 4.141866 30 H 2.679935 2.157552 1.089589 2.120923 2.802619 6 7 8 9 10 6 C 0.000000 7 C 1.393047 0.000000 8 C 2.416201 1.395542 0.000000 9 C 2.780551 2.412347 1.398644 0.000000 10 C 2.412035 2.789416 2.421810 1.390827 0.000000 11 H 3.403021 3.875369 3.399118 2.141501 1.086067 12 H 3.867528 3.398949 2.157756 1.086987 2.146395 13 H 3.402686 2.158851 1.086532 2.160600 3.405801 14 H 2.150312 1.086881 2.157124 3.400751 3.876276 15 H 1.087733 2.150541 3.399728 3.868282 3.398645 16 H 2.610652 4.002591 4.822525 4.597433 3.459746 17 C 7.457497 8.752495 9.104350 8.240112 6.853226 18 C 7.766583 9.128618 9.672113 8.969103 7.582522 19 C 9.126383 10.496556 11.060892 10.356825 8.969105 20 C 10.110396 11.449253 11.888455 11.060897 9.672119 21 C 9.890158 11.168286 11.449257 10.496566 9.128629 22 C 8.647597 9.890154 10.110397 9.126388 7.766590 23 H 8.700732 9.860826 9.930004 8.841029 7.529409 24 H 10.795768 12.040181 12.239139 11.218238 9.874403 25 H 11.152223 12.500581 12.963296 12.145933 10.756756 26 H 9.525082 10.913611 11.589058 10.988399 9.614305 27 H 7.081027 8.466272 9.134805 8.566033 7.204085 28 H 6.405999 7.537001 7.607416 6.554190 5.219134 29 H 4.966922 6.338481 6.965567 6.413438 5.067090 30 H 4.185965 5.195290 5.191401 4.159550 2.806079 11 12 13 14 15 11 H 0.000000 12 H 2.456078 0.000000 13 H 4.292969 2.488846 0.000000 14 H 4.962248 4.301852 2.490775 0.000000 15 H 4.305237 4.955261 4.298644 2.470915 0.000000 16 H 3.837597 5.559968 5.887435 4.664610 2.330782 17 C 6.312290 8.764986 10.171524 9.606201 7.419772 18 C 7.204091 9.614302 10.756749 9.874390 7.529399 19 C 8.566040 10.988398 12.145928 11.218226 8.841019 20 C 9.134816 11.589061 12.963296 12.239132 9.929999 21 C 8.466288 10.913618 12.500585 12.040178 9.860825 22 C 7.081038 9.525085 11.152224 10.795762 8.700728 23 H 6.729898 9.123343 10.935128 10.824597 8.887677 24 H 9.137246 11.557277 13.271699 12.944646 10.824597 25 H 10.220642 12.675178 14.039936 13.271691 10.935122 26 H 9.305556 11.687132 12.675174 11.557267 9.123336 27 H 6.975831 9.305548 10.220630 9.137228 6.729884 28 H 4.479494 6.916873 8.623216 8.513820 6.672683 29 H 4.941773 7.191659 8.051731 7.068368 4.739380 30 H 2.170756 4.623490 6.207383 6.214673 4.672881 16 17 18 19 20 16 H 0.000000 17 C 5.099300 0.000000 18 C 5.219129 1.410028 0.000000 19 C 6.554186 2.437219 1.390828 0.000000 20 C 7.607416 2.825955 2.421815 1.398647 0.000000 21 C 7.537004 2.442669 2.789423 2.412349 1.395541 22 C 6.405999 1.408454 2.412038 2.780552 2.416202 23 H 6.672685 2.156359 3.398647 3.868282 3.399728 24 H 8.513824 3.422034 3.876283 3.400753 2.157124 25 H 8.623216 3.912485 3.405806 2.160603 1.086533 26 H 6.916872 3.417176 2.146398 1.086987 2.157757 27 H 4.479484 2.166494 1.086067 2.141505 3.399125 28 H 4.574247 2.160217 3.459748 4.597435 4.822530 29 H 2.416894 2.802620 2.806082 4.159555 5.191409 30 H 3.069639 4.141874 5.067098 6.413447 6.965579 21 22 23 24 25 21 C 0.000000 22 C 1.393051 0.000000 23 H 2.150543 1.087733 0.000000 24 H 1.086881 2.150318 2.470919 0.000000 25 H 2.158850 3.402689 4.298645 2.490774 0.000000 26 H 3.398949 3.867529 4.955261 4.301852 2.488845 27 H 3.875376 3.403023 4.305239 4.962255 4.292976 28 H 4.002598 2.610654 2.330786 4.664619 5.887440 29 H 5.195298 4.185968 4.672884 6.214681 6.207390 30 H 6.338496 4.966932 4.739392 7.068384 8.051744 26 27 28 29 30 26 H 0.000000 27 H 2.456086 0.000000 28 H 5.559972 3.837597 0.000000 29 H 4.623499 2.170757 3.069638 0.000000 30 H 7.191670 4.941777 2.416902 3.099101 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5784967 0.1440873 0.1364618 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9286131032 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000014 0.000000 -0.000020 Rot= 1.000000 0.000000 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) = -618.117382999 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004128 -0.000003272 -0.000003691 2 6 0.000005161 -0.000002971 0.000000654 3 6 -0.000007070 0.000003191 -0.000001792 4 6 0.000002778 0.000002696 0.000002285 5 6 -0.000000477 -0.000001277 -0.000000767 6 6 -0.000000476 0.000000360 0.000000953 7 6 0.000001095 -0.000000815 0.000001138 8 6 0.000001461 0.000001535 -0.000002189 9 6 -0.000001589 0.000000724 0.000004632 10 6 0.000000125 -0.000000019 -0.000004613 11 1 -0.000000616 0.000000133 -0.000000417 12 1 0.000000165 0.000000518 -0.000000043 13 1 0.000000216 -0.000000319 -0.000000659 14 1 -0.000000309 0.000000291 -0.000000430 15 1 0.000000579 0.000000090 -0.000000881 16 1 -0.000000849 0.000000430 0.000000560 17 6 0.000000977 0.000001297 0.000001312 18 6 0.000001415 -0.000001291 -0.000000212 19 6 -0.000001319 -0.000002290 -0.000000148 20 6 0.000001120 0.000000316 0.000000941 21 6 0.000001060 0.000000895 0.000002054 22 6 -0.000001824 0.000000559 -0.000000602 23 1 0.000000242 -0.000000061 -0.000000169 24 1 0.000001070 -0.000000323 0.000000052 25 1 0.000000519 0.000000382 0.000000063 26 1 0.000000061 -0.000000348 0.000000254 27 1 -0.000000001 -0.000000083 0.000000381 28 1 -0.000000127 -0.000000287 0.000001516 29 1 -0.000000431 0.000002355 -0.000000014 30 1 0.000001174 -0.000002415 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007070 RMS 0.000001738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005369 RMS 0.000001259 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 16 out of 31 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= -9.53D-09 DEPred=-1.22D-08 R= 7.80D-01 Trust test= 7.80D-01 RLast= 2.40D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00140 0.00162 0.01561 0.01633 0.01746 Eigenvalues --- 0.01750 0.01755 0.01761 0.01764 0.01766 Eigenvalues --- 0.01780 0.01832 0.02014 0.02073 0.02104 Eigenvalues --- 0.02219 0.02341 0.02411 0.02423 0.02601 Eigenvalues --- 0.02653 0.02672 0.02703 0.02769 0.02777 Eigenvalues --- 0.03168 0.11495 0.11972 0.13203 0.14125 Eigenvalues --- 0.14718 0.15225 0.15845 0.15964 0.15974 Eigenvalues --- 0.15996 0.16003 0.16006 0.16039 0.16099 Eigenvalues --- 0.17207 0.17989 0.20347 0.21225 0.21864 Eigenvalues --- 0.21994 0.22133 0.22235 0.22954 0.23705 Eigenvalues --- 0.24625 0.26684 0.31444 0.32871 0.34159 Eigenvalues --- 0.34248 0.34792 0.34800 0.34811 0.34812 Eigenvalues --- 0.34815 0.34816 0.34820 0.34825 0.34830 Eigenvalues --- 0.34864 0.34965 0.35374 0.35730 0.35919 Eigenvalues --- 0.38277 0.38383 0.39612 0.40038 0.41703 Eigenvalues --- 0.41828 0.42088 0.42463 0.43520 0.44272 Eigenvalues --- 0.49476 0.60183 0.645781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.77514374D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.72308 0.27860 -0.00168 Iteration 1 RMS(Cart)= 0.00026757 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.00000 0.00001 -0.00001 0.00000 2.55904 R2 2.76284 -0.00000 0.00000 -0.00001 -0.00001 2.76283 R3 2.06106 0.00000 -0.00000 0.00000 0.00000 2.06106 R4 2.72544 -0.00001 -0.00000 -0.00001 -0.00002 2.72542 R5 2.05903 0.00000 -0.00001 0.00001 0.00001 2.05903 R6 2.55904 0.00000 0.00001 -0.00000 0.00001 2.55904 R7 2.05903 0.00000 -0.00000 0.00001 0.00001 2.05903 R8 2.76283 -0.00000 0.00001 -0.00002 -0.00001 2.76283 R9 2.06106 0.00000 -0.00000 0.00000 0.00000 2.06106 R10 2.66159 0.00000 0.00000 -0.00000 0.00000 2.66159 R11 2.66456 -0.00000 -0.00000 -0.00000 -0.00000 2.66456 R12 2.63248 0.00000 0.00000 -0.00000 0.00000 2.63248 R13 2.05552 -0.00000 -0.00000 0.00000 0.00000 2.05552 R14 2.63719 -0.00000 -0.00000 0.00000 -0.00000 2.63719 R15 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R16 2.64305 0.00000 0.00001 -0.00001 -0.00000 2.64305 R17 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R18 2.62828 0.00000 0.00000 -0.00000 0.00000 2.62828 R19 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R20 2.05237 0.00000 -0.00000 0.00000 0.00000 2.05237 R21 2.66457 -0.00000 0.00000 -0.00000 -0.00000 2.66456 R22 2.66159 -0.00000 -0.00000 0.00000 -0.00000 2.66159 R23 2.62828 -0.00000 -0.00000 0.00000 -0.00000 2.62828 R24 2.05237 0.00000 -0.00000 0.00000 -0.00000 2.05237 R25 2.64306 -0.00000 -0.00000 -0.00000 -0.00000 2.64306 R26 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R27 2.63719 -0.00000 0.00000 -0.00000 -0.00000 2.63719 R28 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R29 2.63248 -0.00000 -0.00000 -0.00000 -0.00001 2.63248 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 2.22949 -0.00001 -0.00001 -0.00001 -0.00002 2.22947 A2 2.04946 0.00000 0.00001 0.00000 0.00001 2.04947 A3 2.00424 0.00000 0.00001 0.00001 0.00001 2.00425 A4 2.15996 0.00000 -0.00003 0.00004 0.00001 2.15998 A5 2.09509 -0.00000 -0.00001 0.00000 -0.00001 2.09508 A6 2.02813 -0.00000 0.00004 -0.00004 -0.00001 2.02813 A7 2.15996 0.00000 -0.00000 0.00002 0.00002 2.15997 A8 2.02813 -0.00000 0.00002 -0.00002 -0.00000 2.02813 A9 2.09510 -0.00000 -0.00002 0.00000 -0.00002 2.09508 A10 2.22948 -0.00000 -0.00002 -0.00000 -0.00002 2.22946 A11 2.04946 0.00000 0.00002 -0.00001 0.00001 2.04947 A12 2.00424 0.00000 0.00001 0.00001 0.00001 2.00426 A13 2.07392 0.00000 0.00001 -0.00001 0.00001 2.07392 A14 2.15510 -0.00000 -0.00001 0.00001 -0.00001 2.15509 A15 2.05416 0.00000 0.00000 0.00000 0.00000 2.05417 A16 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A17 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 A18 2.08900 -0.00000 -0.00000 0.00000 -0.00000 2.08900 A19 2.09613 -0.00000 -0.00000 0.00000 -0.00000 2.09613 A20 2.08978 -0.00000 0.00000 -0.00000 -0.00000 2.08978 A21 2.09727 0.00000 0.00000 0.00000 0.00000 2.09728 A22 2.08372 -0.00000 -0.00000 -0.00000 -0.00000 2.08372 A23 2.10059 0.00000 0.00000 0.00000 0.00001 2.10060 A24 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A25 2.10311 0.00000 0.00000 0.00000 0.00000 2.10311 A26 2.09358 -0.00000 -0.00001 0.00000 -0.00000 2.09358 A27 2.08649 -0.00000 0.00001 -0.00001 -0.00000 2.08649 A28 2.11107 -0.00000 -0.00000 -0.00000 -0.00000 2.11106 A29 2.09236 -0.00000 -0.00001 0.00001 -0.00000 2.09236 A30 2.07976 0.00000 0.00001 -0.00001 0.00000 2.07977 A31 2.15510 -0.00000 -0.00002 0.00001 -0.00000 2.15510 A32 2.07392 0.00000 0.00001 -0.00001 0.00000 2.07392 A33 2.05416 0.00000 0.00001 -0.00000 0.00000 2.05416 A34 2.11106 -0.00000 -0.00000 0.00000 -0.00000 2.11106 A35 2.09236 0.00000 -0.00001 0.00001 0.00000 2.09236 A36 2.07977 0.00000 0.00001 -0.00001 0.00000 2.07977 A37 2.10311 0.00000 -0.00000 0.00000 0.00000 2.10311 A38 2.08650 -0.00000 0.00001 -0.00001 -0.00000 2.08649 A39 2.09358 0.00000 -0.00000 0.00000 0.00000 2.09358 A40 2.08372 -0.00000 0.00000 -0.00000 -0.00000 2.08372 A41 2.09887 -0.00000 -0.00001 0.00000 -0.00000 2.09887 A42 2.10059 0.00000 0.00000 0.00000 0.00000 2.10060 A43 2.09613 0.00000 0.00000 -0.00000 0.00000 2.09613 A44 2.09727 0.00000 -0.00000 0.00001 0.00000 2.09728 A45 2.08978 -0.00000 -0.00000 -0.00000 -0.00001 2.08978 A46 2.11818 -0.00000 -0.00001 0.00000 -0.00000 2.11818 A47 2.07601 0.00000 0.00000 -0.00000 0.00000 2.07601 A48 2.08900 0.00000 0.00000 -0.00000 0.00000 2.08900 D1 3.14151 -0.00000 0.00001 -0.00000 0.00001 3.14152 D2 -0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00010 D3 -0.00007 0.00000 -0.00003 0.00004 0.00001 -0.00006 D4 3.14150 0.00000 -0.00003 0.00003 -0.00000 3.14150 D5 -0.00009 -0.00000 -0.00028 0.00007 -0.00021 -0.00029 D6 3.14159 -0.00000 -0.00026 0.00005 -0.00021 3.14137 D7 3.14150 -0.00000 -0.00024 0.00003 -0.00021 3.14128 D8 -0.00002 -0.00000 -0.00023 0.00001 -0.00022 -0.00023 D9 -3.14159 -0.00000 0.00000 0.00000 -0.00000 -3.14159 D10 -0.00007 0.00000 0.00004 0.00001 0.00005 -0.00002 D11 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00003 D12 3.14154 0.00000 0.00004 0.00002 0.00006 -3.14159 D13 -3.14156 0.00000 0.00004 0.00001 0.00005 -3.14151 D14 0.00005 0.00000 0.00000 0.00001 0.00002 0.00007 D15 0.00011 0.00000 0.00000 -0.00001 -0.00000 0.00010 D16 -3.14147 0.00000 -0.00004 0.00000 -0.00004 -3.14150 D17 -3.14112 -0.00000 -0.00022 -0.00006 -0.00028 -3.14140 D18 0.00055 -0.00000 -0.00023 -0.00005 -0.00028 0.00027 D19 0.00045 -0.00000 -0.00018 -0.00007 -0.00025 0.00021 D20 -3.14106 -0.00000 -0.00019 -0.00006 -0.00025 -3.14131 D21 -3.14154 0.00000 -0.00001 0.00004 0.00003 -3.14152 D22 0.00007 -0.00000 -0.00002 0.00001 -0.00002 0.00005 D23 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D24 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D25 3.14150 0.00000 0.00003 -0.00002 0.00002 3.14152 D26 0.00002 -0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D27 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 D28 -3.14149 -0.00000 -0.00002 -0.00002 -0.00004 -3.14153 D29 0.00003 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 D30 -3.14157 -0.00000 -0.00002 -0.00001 -0.00003 3.14159 D31 -3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14156 D32 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 D33 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 D34 3.14157 -0.00000 -0.00001 0.00002 0.00001 3.14158 D35 -3.14158 -0.00000 0.00001 -0.00003 -0.00002 3.14158 D36 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D37 -0.00004 0.00000 0.00002 0.00005 0.00007 0.00003 D38 3.14156 0.00000 -0.00000 0.00003 0.00003 -3.14159 D39 3.14157 0.00000 0.00004 0.00000 0.00004 -3.14158 D40 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 D41 0.00005 -0.00000 -0.00003 -0.00003 -0.00007 -0.00002 D42 3.14153 -0.00000 0.00001 -0.00002 -0.00001 3.14152 D43 -3.14156 -0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D44 -0.00008 0.00000 0.00004 -0.00000 0.00003 -0.00005 D45 -3.14151 -0.00000 0.00000 -0.00002 -0.00002 -3.14152 D46 0.00005 -0.00000 -0.00002 -0.00002 -0.00004 0.00001 D47 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 D48 3.14156 -0.00000 -0.00004 0.00001 -0.00004 3.14153 D49 3.14151 0.00000 -0.00001 0.00003 0.00002 3.14153 D50 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 D51 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D52 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D53 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 D54 3.14159 -0.00000 0.00000 -0.00002 -0.00001 3.14158 D55 -3.14155 -0.00000 0.00004 -0.00002 0.00002 -3.14153 D56 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00004 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D58 3.14156 0.00000 0.00002 -0.00000 0.00001 3.14158 D59 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D60 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 D61 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 D62 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D63 -3.14157 -0.00000 -0.00002 0.00002 -0.00001 -3.14158 D64 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 D65 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 D66 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D67 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14159 D68 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.122530D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,17) 1.462 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4422 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3542 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,5) 1.462 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R11 R(5,10) 1.41 -DE/DX = 0.0 ! ! R12 R(6,7) 1.393 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3908 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.41 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4085 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.7402 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.4253 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8345 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7566 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.0399 -DE/DX = 0.0 ! ! A6 A(3,2,29) 116.2035 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.7564 -DE/DX = 0.0 ! ! A8 A(2,3,30) 116.2034 -DE/DX = 0.0 ! ! A9 A(4,3,30) 120.0403 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.74 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.4253 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8348 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8267 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4783 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.695 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3624 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9466 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.691 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0997 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7355 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1648 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3886 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.355 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2564 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4993 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9535 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5473 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9551 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8833 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1615 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4782 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8268 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.6949 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.955 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8832 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1618 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4994 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5474 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9532 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3886 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2564 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3551 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0995 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1648 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7357 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3625 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9466 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6908 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 179.9953 -DE/DX = 0.0 ! ! D2 D(17,1,2,29) -0.0056 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -0.0042 -DE/DX = 0.0 ! ! D4 D(28,1,2,29) 179.9949 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) -0.005 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 179.9996 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 179.9945 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -0.001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,30) -0.0041 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 0.0009 -DE/DX = 0.0 ! ! D12 D(29,2,3,30) -180.0033 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -179.9982 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.0029 -DE/DX = 0.0 ! ! D15 D(30,3,4,5) 0.0061 -DE/DX = 0.0 ! ! D16 D(30,3,4,16) -179.9928 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -179.9729 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 0.0317 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 0.026 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -179.9693 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.9972 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.0039 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.0016 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.9995 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.9947 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.0013 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.0007 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -179.9941 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0019 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 180.0012 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9992 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.0002 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0002 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9989 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 180.0008 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0004 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.0025 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -180.0017 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -180.0013 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.0004 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.0028 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.9962 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.998 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.0046 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.9951 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 0.0029 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.0003 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 179.9983 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.995 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.0027 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.0006 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.9984 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0007 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9996 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.9973 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.0016 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.0014 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.9984 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -180.0003 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.0006 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.0011 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.9993 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.9987 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0005 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.0001 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9976 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.9983 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05768776 RMS(Int)= 0.01235208 Iteration 2 RMS(Cart)= 0.00346735 RMS(Int)= 0.01232136 Iteration 3 RMS(Cart)= 0.00002720 RMS(Int)= 0.01232136 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.01232136 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.01232136 Iteration 1 RMS(Cart)= 0.03084149 RMS(Int)= 0.00626589 Iteration 2 RMS(Cart)= 0.01573162 RMS(Int)= 0.00700335 Iteration 3 RMS(Cart)= 0.00800640 RMS(Int)= 0.00784496 Iteration 4 RMS(Cart)= 0.00406953 RMS(Int)= 0.00835660 Iteration 5 RMS(Cart)= 0.00206692 RMS(Int)= 0.00863379 Iteration 6 RMS(Cart)= 0.00104938 RMS(Int)= 0.00877850 Iteration 7 RMS(Cart)= 0.00053266 RMS(Int)= 0.00885292 Iteration 8 RMS(Cart)= 0.00027035 RMS(Int)= 0.00889093 Iteration 9 RMS(Cart)= 0.00013721 RMS(Int)= 0.00891028 Iteration 10 RMS(Cart)= 0.00006963 RMS(Int)= 0.00892012 Iteration 11 RMS(Cart)= 0.00003534 RMS(Int)= 0.00892512 Iteration 12 RMS(Cart)= 0.00001793 RMS(Int)= 0.00892765 Iteration 13 RMS(Cart)= 0.00000910 RMS(Int)= 0.00892894 Iteration 14 RMS(Cart)= 0.00000462 RMS(Int)= 0.00892960 Iteration 15 RMS(Cart)= 0.00000234 RMS(Int)= 0.00892993 Iteration 16 RMS(Cart)= 0.00000119 RMS(Int)= 0.00893010 Iteration 17 RMS(Cart)= 0.00000060 RMS(Int)= 0.00893018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280269 -0.681232 -0.106715 2 6 0 0.667537 0.194953 0.304331 3 6 0 1.869883 -0.195084 0.998784 4 6 0 2.699829 0.681161 1.613911 5 6 0 3.901514 0.381183 2.391036 6 6 0 4.630889 1.447402 2.953344 7 6 0 5.783358 1.222067 3.703057 8 6 0 6.238946 -0.080554 3.911249 9 6 0 5.528283 -1.152744 3.360967 10 6 0 4.377686 -0.927472 2.612484 11 1 0 3.842789 -1.776026 2.195199 12 1 0 5.874905 -2.171101 3.517381 13 1 0 7.137335 -0.261082 4.495310 14 1 0 6.325822 2.064605 4.124861 15 1 0 4.281765 2.465432 2.795206 16 1 0 2.460743 1.742214 1.531746 17 6 0 -1.553994 -0.381208 -0.759075 18 6 0 -1.983884 0.927477 -1.060559 19 6 0 -3.207338 1.152799 -1.682846 20 6 0 -4.039165 0.080631 -2.023383 21 6 0 -3.631042 -1.222020 -1.733108 22 6 0 -2.405583 -1.447404 -1.109821 23 1 0 -2.094070 -2.465455 -0.886635 24 1 0 -4.267516 -2.064541 -1.992173 25 1 0 -4.994147 0.261200 -2.509415 26 1 0 -3.516139 2.171179 -1.904669 27 1 0 -1.355165 1.776023 -0.805673 28 1 0 -0.089799 -1.742271 0.059609 29 1 0 0.494511 1.265851 0.202083 30 1 0 2.044656 -1.265983 1.098015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354620 0.000000 3 C 2.466095 1.442231 0.000000 4 C 3.701034 2.466091 1.354620 0.000000 5 C 4.985459 3.853262 2.529422 1.462176 0.000000 6 C 6.165591 4.928900 3.760481 2.471882 1.408900 7 C 7.409756 6.227193 4.963537 3.763677 2.443322 8 C 7.681472 6.642767 5.252074 4.287578 2.826276 9 C 6.781329 5.897980 4.458801 3.796784 2.437227 10 C 5.399187 4.511387 3.070748 2.529832 1.410091 11 H 4.847370 4.188361 2.796988 2.771646 2.166876 12 H 7.296571 6.560380 5.127199 4.673297 3.417173 13 H 8.739338 7.722083 6.322666 5.374174 3.912929 14 H 8.311817 7.078717 5.893551 4.622403 3.423058 15 H 6.255781 4.941880 4.015302 2.661129 2.156859 16 H 4.008839 2.667612 2.094347 1.090756 2.160233 17 C 1.462177 2.529426 3.853264 4.985449 6.345629 18 C 2.529836 3.070758 4.511382 5.399133 6.844696 19 C 3.796787 4.458811 5.897974 6.781273 8.229683 20 C 4.287581 5.252082 6.642768 7.681444 9.090205 21 C 3.763679 4.963542 6.227199 7.409761 8.736030 22 C 2.471882 3.760483 4.928908 6.165609 7.441721 23 H 2.661128 4.015301 4.941894 6.255828 7.402263 24 H 4.622405 5.893555 7.078726 8.311836 9.587864 25 H 5.374178 6.322675 7.722083 8.739305 10.156850 26 H 4.673301 5.127211 6.560372 7.296493 8.756640 27 H 2.771650 2.797001 4.188349 4.847276 6.308503 28 H 1.090756 2.094346 2.667620 4.008853 5.086767 29 H 2.118201 1.089595 2.158868 2.683011 4.145096 30 H 2.683018 2.158871 1.089595 2.118199 2.798746 6 7 8 9 10 6 C 0.000000 7 C 1.393208 0.000000 8 C 2.416211 1.395610 0.000000 9 C 2.780689 2.412845 1.399087 0.000000 10 C 2.412534 2.790301 2.422468 1.390988 0.000000 11 H 3.403876 3.876597 3.400150 2.142052 1.086410 12 H 3.867722 3.399477 2.158250 1.087043 2.146419 13 H 3.402771 2.158855 1.086656 2.161214 3.406578 14 H 2.150858 1.087224 2.157519 3.401609 3.877505 15 H 1.087788 2.150566 3.399729 3.868475 3.399175 16 H 2.611013 4.003113 4.822793 4.597460 3.459753 17 C 7.441683 8.736009 9.090227 8.229742 6.844753 18 C 7.754803 9.116407 9.661778 8.961578 7.576388 19 C 9.111468 10.480714 11.047504 10.347302 8.961583 20 C 10.089882 11.427027 11.869516 11.047557 9.661828 21 C 9.866516 11.142548 11.427089 10.480822 9.116504 22 C 8.625610 9.866541 10.089961 9.111586 7.754910 23 H 8.676460 9.834478 9.906896 8.824148 7.516172 24 H 10.769099 12.010725 12.213613 11.200230 9.860796 25 H 11.130594 12.476886 12.943110 12.131865 10.746071 26 H 9.513055 10.900828 11.578294 10.980754 9.608266 27 H 7.076090 8.461325 9.130540 8.562735 7.201268 28 H 6.390040 7.520372 7.592724 6.542886 5.209558 29 H 4.971118 6.342762 6.969164 6.416152 5.069491 30 H 4.182499 5.191775 5.187638 4.155650 2.802005 11 12 13 14 15 11 H 0.000000 12 H 2.456368 0.000000 13 H 4.294136 2.489628 0.000000 14 H 4.963819 4.302739 2.490906 0.000000 15 H 4.306121 4.955509 4.298665 2.471197 0.000000 16 H 3.837738 5.559971 5.887820 4.665513 2.331415 17 C 6.308607 8.756731 10.156880 9.587822 7.402186 18 C 7.201320 9.608293 10.746023 9.860672 7.516022 19 C 8.562800 10.980793 12.131815 11.200089 8.823980 20 C 9.130652 11.578391 12.943118 12.213518 9.906763 21 C 8.461481 10.900982 12.476960 12.010697 9.834401 22 C 7.076250 9.513213 11.130685 10.769101 8.676414 23 H 6.724530 9.109696 10.910703 10.794958 8.861200 24 H 9.132052 11.542757 13.244264 12.910723 10.794900 25 H 10.216414 12.663911 14.018267 13.244153 10.910554 26 H 9.302858 11.680998 12.663812 11.542564 9.109485 27 H 6.974311 9.302822 10.216300 9.131867 6.724328 28 H 4.475169 6.907806 8.608185 8.495809 6.655737 29 H 4.943328 7.193919 8.055460 7.073215 4.744109 30 H 2.167311 4.619889 6.203775 6.211521 4.669965 16 17 18 19 20 16 H 0.000000 17 C 5.086737 0.000000 18 C 5.209468 1.410091 0.000000 19 C 6.542794 2.437227 1.390989 0.000000 20 C 7.592668 2.826278 2.422469 1.399088 0.000000 21 C 7.520359 2.443324 2.790302 2.412844 1.395609 22 C 6.390045 1.408901 2.412533 2.780688 2.416211 23 H 6.655777 2.156859 3.399174 3.868473 3.399728 24 H 8.495814 3.423060 3.877506 3.401608 2.157517 25 H 8.608122 3.912931 3.406580 2.161215 1.086656 26 H 6.907682 3.417174 2.146420 1.087043 2.158250 27 H 4.475022 2.166876 1.086409 2.142052 3.400152 28 H 4.562247 2.160232 3.459753 4.597459 4.822792 29 H 2.420948 2.798751 2.802001 4.155650 5.187646 30 H 3.067654 4.145105 5.069502 6.416162 6.969173 21 22 23 24 25 21 C 0.000000 22 C 1.393209 0.000000 23 H 2.150565 1.087788 0.000000 24 H 1.087224 2.150859 2.471197 0.000000 25 H 2.158854 3.402771 4.298664 2.490904 0.000000 26 H 3.399476 3.867720 4.955508 4.302738 2.489628 27 H 3.876598 3.403875 4.306121 4.963820 4.294137 28 H 4.003110 2.611009 2.331410 4.665510 5.887818 29 H 5.191788 4.182511 4.669980 6.211536 6.203782 30 H 6.342770 4.971125 4.744114 7.073222 8.055469 26 27 28 29 30 26 H 0.000000 27 H 2.456369 0.000000 28 H 5.559972 3.837742 0.000000 29 H 4.619885 2.167291 3.067657 0.000000 30 H 7.193931 4.943340 2.420958 3.100940 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5451139 0.1444492 0.1369248 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0887779479 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005786 0.000268 -0.010023 Rot= 1.000000 -0.000025 0.000000 0.000044 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) = -618.116632043 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001476664 -0.000262359 -0.002223036 2 6 -0.003313023 0.000066545 0.004119676 3 6 -0.001913283 -0.000064307 0.004929082 4 6 0.001188116 0.000259477 -0.002389106 5 6 0.000155470 0.000130470 0.000026968 6 6 -0.000129958 -0.000191049 -0.000033946 7 6 -0.000062593 0.000013239 0.000008360 8 6 -0.000123401 -0.000193462 -0.000095770 9 6 0.000070676 0.000201987 0.000067410 10 6 0.000040919 -0.000023711 0.000075680 11 1 0.000179140 0.000178930 0.000041567 12 1 0.000017355 0.000050509 0.000009869 13 1 -0.000074168 -0.000030322 -0.000059219 14 1 -0.000124819 -0.000179743 -0.000104620 15 1 -0.000006853 -0.000048687 -0.000026899 16 1 0.000330465 -0.000003306 -0.000464384 17 6 -0.000101506 -0.000127750 -0.000117545 18 6 -0.000087515 0.000023333 0.000003948 19 6 -0.000089292 -0.000197579 -0.000022371 20 6 0.000146101 0.000194017 0.000056006 21 6 0.000026031 -0.000013945 0.000058784 22 6 0.000089677 0.000186144 0.000091786 23 1 0.000027815 0.000048855 -0.000009244 24 1 0.000153313 0.000179976 0.000055822 25 1 0.000088614 0.000030130 0.000034481 26 1 -0.000017841 -0.000050768 -0.000009457 27 1 -0.000127710 -0.000178542 -0.000136336 28 1 0.000236404 0.000003516 -0.000516251 29 1 0.001225236 0.000079836 -0.001537812 30 1 0.000719966 -0.000081431 -0.001833446 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929082 RMS 0.000939352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528431 RMS 0.000473700 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 17 out of 31 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 0.00163 0.01563 0.01632 0.01749 Eigenvalues --- 0.01752 0.01758 0.01761 0.01765 0.01766 Eigenvalues --- 0.01782 0.01836 0.02019 0.02075 0.02103 Eigenvalues --- 0.02219 0.02343 0.02410 0.02422 0.02602 Eigenvalues --- 0.02653 0.02672 0.02702 0.02772 0.02787 Eigenvalues --- 0.03168 0.11484 0.11948 0.13207 0.14073 Eigenvalues --- 0.14690 0.15217 0.15843 0.15962 0.15973 Eigenvalues --- 0.15996 0.16003 0.16007 0.16032 0.16099 Eigenvalues --- 0.17183 0.17979 0.20347 0.21226 0.21864 Eigenvalues --- 0.21994 0.22133 0.22236 0.22955 0.23705 Eigenvalues --- 0.24626 0.26684 0.31445 0.32872 0.34157 Eigenvalues --- 0.34248 0.34792 0.34800 0.34811 0.34812 Eigenvalues --- 0.34815 0.34816 0.34820 0.34825 0.34830 Eigenvalues --- 0.34864 0.34964 0.35370 0.35726 0.35921 Eigenvalues --- 0.38278 0.38384 0.39613 0.40037 0.41704 Eigenvalues --- 0.41828 0.42087 0.42463 0.43519 0.44271 Eigenvalues --- 0.49476 0.60183 0.645771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.94248909D-04 EMin= 1.40258017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03379701 RMS(Int)= 0.00033121 Iteration 2 RMS(Cart)= 0.00053574 RMS(Int)= 0.00004974 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004974 Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000468 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000499 Iteration 5 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000516 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55986 -0.00034 0.00000 -0.00095 -0.00095 2.55891 R2 2.76311 -0.00008 0.00000 -0.00016 -0.00016 2.76296 R3 2.06123 -0.00004 0.00000 -0.00010 -0.00010 2.06113 R4 2.72542 0.00029 0.00000 0.00147 0.00147 2.72689 R5 2.05904 0.00003 0.00000 0.00016 0.00016 2.05919 R6 2.55986 -0.00034 0.00000 -0.00091 -0.00091 2.55895 R7 2.05904 0.00003 0.00000 0.00016 0.00016 2.05919 R8 2.76311 -0.00008 0.00000 -0.00010 -0.00010 2.76301 R9 2.06123 -0.00004 0.00000 -0.00009 -0.00009 2.06113 R10 2.66244 -0.00044 0.00000 -0.00093 -0.00093 2.66151 R11 2.66468 -0.00005 0.00000 -0.00014 -0.00014 2.66454 R12 2.63278 -0.00015 0.00000 -0.00028 -0.00028 2.63250 R13 2.05562 -0.00004 0.00000 -0.00010 -0.00010 2.05552 R14 2.63732 -0.00008 0.00000 -0.00016 -0.00016 2.63716 R15 2.05456 -0.00024 0.00000 -0.00065 -0.00065 2.05391 R16 2.64389 -0.00044 0.00000 -0.00085 -0.00085 2.64304 R17 2.05348 -0.00009 0.00000 -0.00024 -0.00024 2.05324 R18 2.62859 -0.00016 0.00000 -0.00032 -0.00032 2.62827 R19 2.05421 -0.00004 0.00000 -0.00011 -0.00011 2.05411 R20 2.05302 -0.00024 0.00000 -0.00063 -0.00063 2.05239 R21 2.66469 -0.00005 0.00000 -0.00018 -0.00018 2.66450 R22 2.66244 -0.00043 0.00000 -0.00092 -0.00092 2.66152 R23 2.62859 -0.00017 0.00000 -0.00031 -0.00031 2.62828 R24 2.05302 -0.00025 0.00000 -0.00064 -0.00064 2.05238 R25 2.64389 -0.00043 0.00000 -0.00083 -0.00083 2.64306 R26 2.05421 -0.00004 0.00000 -0.00011 -0.00011 2.05410 R27 2.63732 -0.00007 0.00000 -0.00017 -0.00017 2.63715 R28 2.05348 -0.00009 0.00000 -0.00024 -0.00024 2.05325 R29 2.63278 -0.00016 0.00000 -0.00031 -0.00031 2.63247 R30 2.05456 -0.00024 0.00000 -0.00064 -0.00064 2.05391 R31 2.05562 -0.00004 0.00000 -0.00011 -0.00011 2.05551 A1 2.22960 -0.00007 0.00000 -0.00048 -0.00048 2.22912 A2 2.04963 0.00004 0.00000 0.00028 0.00028 2.04991 A3 2.00396 0.00003 0.00000 0.00020 0.00020 2.00416 A4 2.15855 0.00024 0.00000 0.00203 0.00179 2.16034 A5 2.08993 0.00047 0.00000 0.00396 0.00373 2.09366 A6 2.03015 -0.00049 0.00000 -0.00238 -0.00262 2.02753 A7 2.15854 0.00022 0.00000 0.00179 0.00155 2.16010 A8 2.03016 -0.00049 0.00000 -0.00225 -0.00250 2.02766 A9 2.08993 0.00048 0.00000 0.00407 0.00384 2.09377 A10 2.22959 -0.00005 0.00000 -0.00025 -0.00025 2.22934 A11 2.04963 0.00004 0.00000 0.00015 0.00015 2.04978 A12 2.00397 0.00002 0.00000 0.00010 0.00010 2.00406 A13 2.07410 -0.00010 0.00000 -0.00024 -0.00024 2.07386 A14 2.15483 0.00014 0.00000 0.00027 0.00027 2.15510 A15 2.05425 -0.00003 0.00000 -0.00003 -0.00003 2.05422 A16 2.11836 -0.00005 0.00000 -0.00022 -0.00022 2.11814 A17 2.07610 -0.00001 0.00000 -0.00005 -0.00005 2.07605 A18 2.08873 0.00006 0.00000 0.00027 0.00027 2.08900 A19 2.09586 0.00008 0.00000 0.00028 0.00028 2.09614 A20 2.08997 -0.00005 0.00000 -0.00019 -0.00019 2.08978 A21 2.09735 -0.00003 0.00000 -0.00009 -0.00009 2.09727 A22 2.08380 -0.00003 0.00000 -0.00008 -0.00008 2.08372 A23 2.10033 0.00006 0.00000 0.00025 0.00025 2.10058 A24 2.09905 -0.00003 0.00000 -0.00017 -0.00017 2.09888 A25 2.10330 -0.00005 0.00000 -0.00019 -0.00019 2.10311 A26 2.09366 -0.00001 0.00000 -0.00007 -0.00007 2.09359 A27 2.08622 0.00006 0.00000 0.00026 0.00026 2.08648 A28 2.11080 0.00008 0.00000 0.00024 0.00024 2.11103 A29 2.09243 -0.00001 0.00000 -0.00010 -0.00010 2.09232 A30 2.07996 -0.00007 0.00000 -0.00014 -0.00014 2.07983 A31 2.15484 0.00013 0.00000 0.00019 0.00019 2.15502 A32 2.07410 -0.00009 0.00000 -0.00016 -0.00016 2.07394 A33 2.05425 -0.00003 0.00000 -0.00002 -0.00002 2.05422 A34 2.11080 0.00008 0.00000 0.00025 0.00024 2.11104 A35 2.09243 -0.00001 0.00000 -0.00008 -0.00008 2.09235 A36 2.07996 -0.00007 0.00000 -0.00017 -0.00017 2.07979 A37 2.10330 -0.00005 0.00000 -0.00020 -0.00020 2.10311 A38 2.08622 0.00006 0.00000 0.00027 0.00027 2.08649 A39 2.09366 -0.00001 0.00000 -0.00007 -0.00007 2.09359 A40 2.08380 -0.00002 0.00000 -0.00009 -0.00009 2.08371 A41 2.09906 -0.00004 0.00000 -0.00015 -0.00015 2.09890 A42 2.10033 0.00006 0.00000 0.00024 0.00024 2.10057 A43 2.09586 0.00008 0.00000 0.00029 0.00029 2.09615 A44 2.09735 -0.00003 0.00000 -0.00008 -0.00008 2.09727 A45 2.08997 -0.00005 0.00000 -0.00021 -0.00021 2.08976 A46 2.11836 -0.00005 0.00000 -0.00022 -0.00022 2.11814 A47 2.07610 -0.00001 0.00000 -0.00006 -0.00006 2.07603 A48 2.08873 0.00006 0.00000 0.00029 0.00029 2.08902 D1 3.08836 0.00116 0.00000 0.01416 0.01421 3.10257 D2 0.05302 -0.00138 0.00000 -0.02779 -0.02785 0.02517 D3 -0.05322 0.00094 0.00000 0.01190 0.01195 -0.04127 D4 -3.08856 -0.00160 0.00000 -0.03006 -0.03011 -3.11867 D5 -0.00029 -0.00004 0.00000 0.01793 0.01793 0.01764 D6 3.14137 -0.00001 0.00000 0.01858 0.01858 -3.12323 D7 3.14128 0.00018 0.00000 0.02014 0.02014 -3.12176 D8 -0.00023 0.00020 0.00000 0.02079 0.02079 0.02056 D9 -2.93215 -0.00353 0.00000 0.00000 0.00000 -2.93215 D10 0.10648 -0.00101 0.00000 0.04088 0.04085 0.14733 D11 0.10653 -0.00101 0.00000 0.04098 0.04095 0.14748 D12 -3.13802 0.00150 0.00000 0.08186 0.08180 -3.05622 D13 3.08852 0.00116 0.00000 0.01415 0.01421 3.10273 D14 -0.05309 0.00094 0.00000 0.01172 0.01178 -0.04131 D15 0.05323 -0.00138 0.00000 -0.02770 -0.02775 0.02548 D16 -3.08838 -0.00160 0.00000 -0.03013 -0.03018 -3.11856 D17 -3.14140 -0.00001 0.00000 0.01868 0.01868 -3.12271 D18 0.00027 -0.00003 0.00000 0.01794 0.01794 0.01822 D19 0.00021 0.00021 0.00000 0.02106 0.02106 0.02127 D20 -3.14131 0.00018 0.00000 0.02032 0.02032 -3.12099 D21 -3.14152 -0.00003 0.00000 -0.00173 -0.00173 3.13994 D22 0.00005 -0.00003 0.00000 -0.00114 -0.00114 -0.00109 D23 0.00000 -0.00001 0.00000 -0.00103 -0.00103 -0.00103 D24 3.14157 -0.00000 0.00000 -0.00045 -0.00045 3.14112 D25 3.14152 0.00002 0.00000 0.00160 0.00160 -3.14007 D26 -0.00002 0.00006 0.00000 0.00365 0.00365 0.00363 D27 0.00000 -0.00000 0.00000 0.00087 0.00087 0.00087 D28 -3.14153 0.00003 0.00000 0.00292 0.00292 -3.13862 D29 0.00001 0.00001 0.00000 0.00056 0.00056 0.00056 D30 3.14159 -0.00000 0.00000 0.00026 0.00026 -3.14134 D31 -3.14156 0.00001 0.00000 -0.00003 -0.00003 3.14159 D32 0.00002 -0.00001 0.00000 -0.00033 -0.00033 -0.00031 D33 -0.00002 -0.00000 0.00000 0.00011 0.00011 0.00009 D34 3.14158 -0.00001 0.00000 -0.00033 -0.00033 3.14126 D35 3.14158 0.00001 0.00000 0.00041 0.00041 -3.14119 D36 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 D37 0.00003 -0.00001 0.00000 -0.00027 -0.00027 -0.00025 D38 -3.14159 -0.00001 0.00000 -0.00106 -0.00106 3.14053 D39 -3.14158 0.00000 0.00000 0.00017 0.00017 -3.14141 D40 -0.00001 -0.00000 0.00000 -0.00062 -0.00062 -0.00063 D41 -0.00002 0.00001 0.00000 -0.00023 -0.00023 -0.00025 D42 3.14152 -0.00003 0.00000 -0.00227 -0.00227 3.13925 D43 -3.14159 0.00001 0.00000 0.00055 0.00055 -3.14103 D44 -0.00005 -0.00002 0.00000 -0.00148 -0.00148 -0.00153 D45 -3.14152 0.00002 0.00000 0.00127 0.00127 -3.14025 D46 0.00001 0.00005 0.00000 0.00367 0.00367 0.00368 D47 -0.00000 -0.00000 0.00000 0.00063 0.00063 0.00062 D48 3.14153 0.00003 0.00000 0.00303 0.00303 -3.13863 D49 3.14153 -0.00003 0.00000 -0.00153 -0.00153 3.14000 D50 -0.00005 -0.00002 0.00000 -0.00120 -0.00119 -0.00124 D51 0.00000 -0.00001 0.00000 -0.00091 -0.00091 -0.00091 D52 -3.14157 -0.00000 0.00000 -0.00058 -0.00058 3.14103 D53 0.00001 0.00001 0.00000 0.00005 0.00005 0.00006 D54 3.14158 0.00001 0.00000 0.00069 0.00069 -3.14092 D55 -3.14153 -0.00003 0.00000 -0.00234 -0.00233 3.13932 D56 0.00004 -0.00002 0.00000 -0.00170 -0.00170 -0.00165 D57 -0.00001 -0.00000 0.00000 -0.00046 -0.00046 -0.00047 D58 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14152 D59 -3.14158 -0.00001 0.00000 -0.00110 -0.00110 3.14051 D60 0.00001 -0.00000 0.00000 -0.00054 -0.00054 -0.00054 D61 0.00001 -0.00000 0.00000 0.00018 0.00018 0.00019 D62 3.14159 0.00001 0.00000 0.00064 0.00064 -3.14096 D63 -3.14158 -0.00001 0.00000 -0.00038 -0.00038 3.14123 D64 0.00001 -0.00000 0.00000 0.00008 0.00008 0.00008 D65 -0.00001 0.00001 0.00000 0.00052 0.00052 0.00051 D66 3.14157 0.00001 0.00000 0.00019 0.00019 -3.14143 D67 -3.14159 -0.00000 0.00000 0.00007 0.00007 -3.14152 D68 -0.00001 -0.00000 0.00000 -0.00027 -0.00027 -0.00028 Item Value Threshold Converged? Maximum Force 0.001555 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.126809 0.001800 NO RMS Displacement 0.033839 0.001200 NO Predicted change in Energy=-1.501542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293708 -0.681803 -0.084907 2 6 0 0.654090 0.193523 0.326323 3 6 0 1.857559 -0.194966 1.021313 4 6 0 2.687512 0.680670 1.636231 5 6 0 3.898220 0.381023 2.399252 6 6 0 4.613401 1.444542 2.983258 7 6 0 5.772355 1.219251 3.722638 8 6 0 6.249183 -0.080534 3.897800 9 6 0 5.553253 -1.149951 3.324899 10 6 0 4.396087 -0.924755 2.586907 11 1 0 3.874050 -1.770900 2.149781 12 1 0 5.916996 -2.166012 3.454698 13 1 0 7.152863 -0.260958 4.473435 14 1 0 6.303424 2.059648 4.161969 15 1 0 4.247680 2.460368 2.850933 16 1 0 2.442500 1.741039 1.563937 17 6 0 -1.559636 -0.381457 -0.751941 18 6 0 -1.970547 0.924631 -1.088644 19 6 0 -3.187963 1.150599 -1.722070 20 6 0 -4.032477 0.081663 -2.038906 21 6 0 -3.642923 -1.218420 -1.714086 22 6 0 -2.423357 -1.444486 -1.079951 23 1 0 -2.126260 -2.460554 -0.829954 24 1 0 -4.289134 -2.058475 -1.954989 25 1 0 -4.982654 0.262670 -2.533831 26 1 0 -3.481788 2.166891 -1.971773 27 1 0 -1.330701 1.770428 -0.854601 28 1 0 -0.109188 -1.742237 0.091355 29 1 0 0.502093 1.263909 0.190053 30 1 0 2.051410 -1.265346 1.085375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354115 0.000000 3 C 2.467526 1.443008 0.000000 4 C 3.702205 2.467382 1.354136 0.000000 5 C 4.987275 3.854422 2.528790 1.462123 0.000000 6 C 6.165606 4.929553 3.759239 2.471241 1.408410 7 C 7.410029 6.227657 4.962136 3.762901 2.442613 8 C 7.683287 6.643464 5.251060 4.287147 2.825899 9 C 6.784754 5.898998 4.458324 3.796741 2.437178 10 C 5.402943 4.512574 3.070473 2.529902 1.410015 11 H 4.852852 4.189522 2.797006 2.771607 2.166471 12 H 7.300995 6.561426 5.126930 4.673328 3.417135 13 H 8.741111 7.722638 6.321530 5.373616 3.912426 14 H 8.311056 7.078811 5.891750 4.621228 3.421981 15 H 6.254327 4.942280 4.013849 2.660254 2.156343 16 H 4.009450 2.669251 2.093970 1.090705 2.160212 17 C 1.462093 2.528604 3.854404 4.986957 6.348196 18 C 2.529804 3.070077 4.512185 5.402034 6.848602 19 C 3.796671 4.457945 5.898642 6.783820 8.233561 20 C 4.287119 5.250785 6.643342 7.682688 9.093010 21 C 3.762901 4.961973 6.227774 7.409829 8.737655 22 C 2.471275 3.759170 4.929792 6.165623 7.443096 23 H 2.660318 4.013907 4.942761 6.254739 7.402478 24 H 4.621240 5.891634 7.079045 8.311039 9.588709 25 H 5.373591 6.321246 7.722500 8.740457 10.159687 26 H 4.673241 5.126491 6.560911 7.299781 8.761262 27 H 2.771502 2.796535 4.188894 4.851582 6.313448 28 H 1.090704 2.094032 2.669638 4.009820 5.088609 29 H 2.120070 1.089678 2.157915 2.684708 4.146532 30 H 2.685081 2.158000 1.089677 2.120152 2.801341 6 7 8 9 10 6 C 0.000000 7 C 1.393059 0.000000 8 C 2.416201 1.395524 0.000000 9 C 2.780545 2.412326 1.398637 0.000000 10 C 2.412030 2.789401 2.421800 1.390819 0.000000 11 H 3.402998 3.875364 3.399142 2.141542 1.086077 12 H 3.867521 3.398929 2.157755 1.086986 2.146379 13 H 3.402679 2.158823 1.086530 2.160601 3.405793 14 H 2.150324 1.086882 2.157106 3.400730 3.876263 15 H 1.087734 2.150553 3.399725 3.868277 3.398646 16 H 2.610592 4.002523 4.822435 4.597346 3.459686 17 C 7.442605 8.737403 9.093311 8.234342 6.849359 18 C 7.758805 9.120733 9.666382 8.966092 7.580497 19 C 9.115250 10.485078 11.052526 10.352452 8.966169 20 C 10.091124 11.429096 11.873640 11.053212 9.667043 21 C 9.865257 11.142157 11.429865 10.486453 9.121977 22 C 8.623927 9.865599 10.092141 9.116784 7.760205 23 H 8.672565 9.831336 9.907784 8.829235 7.521610 24 H 10.766269 12.008851 12.215708 11.206035 9.866469 25 H 11.131908 12.479130 12.947503 12.137774 10.751406 26 H 9.518729 10.907039 11.584239 10.985815 9.612531 27 H 7.082917 8.468077 9.135974 8.566543 7.204449 28 H 6.389172 7.519919 7.594680 6.547507 5.214745 29 H 4.973679 6.344826 6.970219 6.416245 5.069354 30 H 4.184405 5.193631 5.189876 4.158327 2.805015 11 12 13 14 15 11 H 0.000000 12 H 2.456125 0.000000 13 H 4.293007 2.488860 0.000000 14 H 4.962244 4.301833 2.490737 0.000000 15 H 4.305212 4.955254 4.298630 2.470926 0.000000 16 H 3.837481 5.559869 5.887333 4.664548 2.330765 17 C 6.314704 8.762447 10.160055 9.588181 7.401458 18 C 7.205040 9.612875 10.750765 9.864876 7.519647 19 C 8.567287 10.986314 12.137110 11.204227 8.827040 20 C 9.137301 11.585497 12.947580 12.214505 9.906047 21 C 8.469922 10.909001 12.480030 12.008479 9.830284 22 C 7.084846 9.520773 11.133051 10.766308 8.671935 23 H 6.734846 9.118056 10.911749 10.789397 8.853898 24 H 9.141630 11.551682 13.246698 12.906525 10.788606 25 H 10.223152 12.671359 14.023079 13.245317 10.909841 26 H 9.306007 11.685794 12.670081 11.549228 9.115333 27 H 6.975439 9.305629 10.221808 9.139446 6.732409 28 H 4.483762 6.914228 8.610122 8.493870 6.652778 29 H 4.941730 7.193291 8.056384 7.075645 4.747759 30 H 2.170383 4.622515 6.205849 6.212941 4.671374 16 17 18 19 20 16 H 0.000000 17 C 5.087767 0.000000 18 C 5.213223 1.409994 0.000000 19 C 6.545882 2.437169 1.390824 0.000000 20 C 7.593375 2.825899 2.421808 1.398647 0.000000 21 C 7.519056 2.442604 2.789389 2.412323 1.395520 22 C 6.388605 1.408416 2.412018 2.780540 2.416195 23 H 6.652643 2.156338 3.398624 3.868269 3.399720 24 H 8.493176 3.421969 3.876251 3.400733 2.157106 25 H 8.608728 3.912427 3.405811 2.160623 1.086531 26 H 6.912292 3.417124 2.146387 1.086985 2.157764 27 H 4.481879 2.166463 1.086072 2.141521 3.399133 28 H 4.562107 2.160247 3.459659 4.597375 4.822533 29 H 2.424952 2.800947 2.804304 4.157591 5.189248 30 H 3.069254 4.146884 5.069368 6.416351 6.970599 21 22 23 24 25 21 C 0.000000 22 C 1.393045 0.000000 23 H 2.150547 1.087731 0.000000 24 H 1.086884 2.150302 2.470910 0.000000 25 H 2.158817 3.402669 4.298620 2.490732 0.000000 26 H 3.398926 3.867515 4.955246 4.301838 2.488889 27 H 3.875345 3.402992 4.305198 4.962226 4.293007 28 H 4.002659 2.610745 2.330958 4.664705 5.887438 29 H 5.193155 4.184085 4.671217 6.212511 6.205197 30 H 6.345440 4.974361 4.748677 7.076395 8.056770 26 27 28 29 30 26 H 0.000000 27 H 2.456101 0.000000 28 H 5.559875 3.837414 0.000000 29 H 4.621707 2.169561 3.069253 0.000000 30 H 7.193239 4.941468 2.425631 3.098244 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5521666 0.1443381 0.1368640 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1000503409 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002209 0.000009 0.003833 Rot= 1.000000 0.000003 -0.000003 0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.116782548 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457304 -0.000244937 -0.002234891 2 6 -0.001413296 0.000622064 0.002324434 3 6 -0.001299240 -0.000612299 0.002409409 4 6 0.001229287 0.000234083 -0.002389825 5 6 0.000051249 -0.000048295 0.000007323 6 6 -0.000008216 -0.000008690 -0.000007518 7 6 0.000007656 0.000003188 0.000010738 8 6 -0.000010964 0.000000819 0.000019155 9 6 0.000022576 -0.000000532 -0.000011201 10 6 -0.000030408 0.000021120 -0.000002535 11 1 0.000003263 0.000004198 0.000000993 12 1 0.000003499 -0.000000490 -0.000000794 13 1 0.000002999 -0.000002690 -0.000000911 14 1 0.000001175 0.000000418 -0.000004156 15 1 -0.000000155 -0.000000532 0.000002122 16 1 -0.000009113 -0.000017936 -0.000009031 17 6 -0.000052080 0.000037663 -0.000040792 18 6 0.000007941 -0.000008408 -0.000010292 19 6 -0.000012928 -0.000002663 -0.000000401 20 6 -0.000001552 0.000007379 0.000007894 21 6 -0.000019861 -0.000009528 -0.000006392 22 6 0.000029858 0.000006555 -0.000005090 23 1 -0.000003653 -0.000001078 0.000004598 24 1 -0.000000671 0.000001440 0.000002758 25 1 0.000001199 0.000003807 -0.000003231 26 1 -0.000001512 0.000000867 -0.000002914 27 1 -0.000006397 -0.000002098 -0.000001025 28 1 0.000015759 0.000018581 0.000001072 29 1 0.000004972 -0.000010774 -0.000034480 30 1 0.000031309 0.000008769 -0.000025018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409409 RMS 0.000578612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002812616 RMS 0.000332197 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 17 out of 31 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= -1.51D-04 DEPred=-1.50D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.9424D+00 3.9411D-01 Trust test= 1.00D+00 RLast= 1.31D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00162 0.01563 0.01632 0.01745 Eigenvalues --- 0.01750 0.01754 0.01760 0.01764 0.01766 Eigenvalues --- 0.01781 0.01833 0.02016 0.02074 0.02100 Eigenvalues --- 0.02219 0.02343 0.02411 0.02417 0.02602 Eigenvalues --- 0.02652 0.02672 0.02708 0.02770 0.02783 Eigenvalues --- 0.03168 0.11497 0.11958 0.13213 0.14103 Eigenvalues --- 0.14704 0.15220 0.15844 0.15963 0.15973 Eigenvalues --- 0.15996 0.16003 0.16007 0.16036 0.16099 Eigenvalues --- 0.17194 0.18041 0.20352 0.21229 0.21862 Eigenvalues --- 0.21994 0.22132 0.22234 0.22955 0.23705 Eigenvalues --- 0.24628 0.26684 0.31450 0.32872 0.34162 Eigenvalues --- 0.34246 0.34791 0.34800 0.34811 0.34812 Eigenvalues --- 0.34815 0.34816 0.34820 0.34825 0.34830 Eigenvalues --- 0.34865 0.34963 0.35355 0.35719 0.35918 Eigenvalues --- 0.38277 0.38382 0.39612 0.40038 0.41700 Eigenvalues --- 0.41828 0.42080 0.42460 0.43521 0.44270 Eigenvalues --- 0.49500 0.60149 0.645781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.42955103D-07 EMin= 1.40223723D-03 Quartic linear search produced a step of 0.02425. Iteration 1 RMS(Cart)= 0.00555755 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55891 -0.00017 -0.00002 -0.00029 -0.00031 2.55860 R2 2.76296 0.00008 -0.00000 0.00032 0.00031 2.76327 R3 2.06113 -0.00002 -0.00000 -0.00005 -0.00005 2.06108 R4 2.72689 0.00011 0.00004 0.00037 0.00041 2.72730 R5 2.05919 -0.00001 0.00000 -0.00005 -0.00005 2.05914 R6 2.55895 -0.00019 -0.00002 -0.00033 -0.00036 2.55859 R7 2.05919 -0.00000 0.00000 -0.00005 -0.00005 2.05914 R8 2.76301 0.00005 -0.00000 0.00029 0.00028 2.76330 R9 2.06113 -0.00001 -0.00000 -0.00006 -0.00006 2.06108 R10 2.66151 -0.00000 -0.00002 0.00000 -0.00002 2.66149 R11 2.66454 -0.00002 -0.00000 -0.00009 -0.00009 2.66445 R12 2.63250 0.00001 -0.00001 0.00003 0.00003 2.63253 R13 2.05552 -0.00000 -0.00000 -0.00001 -0.00001 2.05551 R14 2.63716 -0.00000 -0.00000 -0.00002 -0.00002 2.63714 R15 2.05391 -0.00000 -0.00002 0.00001 -0.00000 2.05391 R16 2.64304 0.00000 -0.00002 0.00002 -0.00000 2.64304 R17 2.05324 0.00000 -0.00001 0.00001 0.00001 2.05325 R18 2.62827 0.00002 -0.00001 0.00008 0.00008 2.62834 R19 2.05411 0.00000 -0.00000 0.00001 0.00000 2.05411 R20 2.05239 -0.00001 -0.00002 -0.00001 -0.00003 2.05236 R21 2.66450 0.00000 -0.00000 -0.00003 -0.00003 2.66447 R22 2.66152 -0.00000 -0.00002 -0.00003 -0.00005 2.66147 R23 2.62828 0.00001 -0.00001 0.00003 0.00002 2.62830 R24 2.05238 -0.00001 -0.00002 0.00000 -0.00001 2.05236 R25 2.64306 -0.00001 -0.00002 -0.00001 -0.00003 2.64303 R26 2.05410 0.00000 -0.00000 0.00001 0.00000 2.05411 R27 2.63715 0.00000 -0.00000 0.00001 0.00001 2.63716 R28 2.05325 0.00000 -0.00001 0.00001 0.00000 2.05325 R29 2.63247 0.00002 -0.00001 0.00005 0.00005 2.63252 R30 2.05391 -0.00000 -0.00002 0.00001 -0.00001 2.05390 R31 2.05551 0.00000 -0.00000 0.00000 0.00000 2.05552 A1 2.22912 0.00001 -0.00001 0.00006 0.00004 2.22916 A2 2.04991 -0.00002 0.00001 -0.00011 -0.00011 2.04980 A3 2.00416 0.00001 0.00000 0.00006 0.00006 2.00422 A4 2.16034 -0.00008 0.00004 -0.00068 -0.00065 2.15970 A5 2.09366 0.00011 0.00009 0.00024 0.00032 2.09398 A6 2.02753 0.00004 -0.00006 0.00043 0.00036 2.02789 A7 2.16010 -0.00005 0.00004 -0.00042 -0.00039 2.15971 A8 2.02766 0.00003 -0.00006 0.00022 0.00015 2.02781 A9 2.09377 0.00010 0.00009 0.00021 0.00029 2.09406 A10 2.22934 -0.00003 -0.00001 -0.00008 -0.00008 2.22926 A11 2.04978 -0.00000 0.00000 -0.00005 -0.00004 2.04973 A12 2.00406 0.00003 0.00000 0.00012 0.00013 2.00419 A13 2.07386 -0.00000 -0.00001 -0.00001 -0.00002 2.07385 A14 2.15510 0.00000 0.00001 0.00002 0.00003 2.15513 A15 2.05422 -0.00000 -0.00000 -0.00001 -0.00001 2.05421 A16 2.11814 0.00001 -0.00001 0.00005 0.00004 2.11818 A17 2.07605 -0.00000 -0.00000 -0.00001 -0.00001 2.07604 A18 2.08900 -0.00000 0.00001 -0.00004 -0.00004 2.08897 A19 2.09614 -0.00000 0.00001 -0.00003 -0.00002 2.09612 A20 2.08978 0.00000 -0.00000 0.00001 0.00000 2.08978 A21 2.09727 0.00000 -0.00000 0.00002 0.00002 2.09729 A22 2.08372 -0.00000 -0.00000 -0.00002 -0.00002 2.08370 A23 2.10058 0.00000 0.00001 0.00001 0.00001 2.10059 A24 2.09888 -0.00000 -0.00000 0.00001 0.00001 2.09889 A25 2.10311 0.00000 -0.00000 0.00002 0.00002 2.10313 A26 2.09359 -0.00000 -0.00000 -0.00000 -0.00000 2.09359 A27 2.08648 0.00000 0.00001 -0.00002 -0.00001 2.08647 A28 2.11103 0.00000 0.00001 -0.00001 -0.00001 2.11103 A29 2.09232 -0.00000 -0.00000 0.00005 0.00005 2.09237 A30 2.07983 -0.00000 -0.00000 -0.00004 -0.00004 2.07979 A31 2.15502 0.00003 0.00000 0.00007 0.00008 2.15510 A32 2.07394 -0.00002 -0.00000 -0.00008 -0.00008 2.07386 A33 2.05422 -0.00001 -0.00000 0.00001 0.00001 2.05423 A34 2.11104 0.00000 0.00001 -0.00001 -0.00000 2.11104 A35 2.09235 0.00000 -0.00000 0.00004 0.00004 2.09239 A36 2.07979 -0.00001 -0.00000 -0.00004 -0.00004 2.07975 A37 2.10311 0.00000 -0.00000 0.00001 0.00000 2.10311 A38 2.08649 0.00000 0.00001 -0.00000 0.00000 2.08649 A39 2.09359 -0.00000 -0.00000 -0.00000 -0.00000 2.09359 A40 2.08371 -0.00000 -0.00000 0.00001 0.00001 2.08372 A41 2.09890 -0.00000 -0.00000 -0.00003 -0.00003 2.09887 A42 2.10057 0.00000 0.00001 0.00002 0.00002 2.10059 A43 2.09615 -0.00000 0.00001 -0.00003 -0.00003 2.09613 A44 2.09727 0.00000 -0.00000 0.00002 0.00002 2.09729 A45 2.08976 0.00000 -0.00001 0.00001 0.00000 2.08977 A46 2.11814 0.00001 -0.00001 0.00002 0.00001 2.11815 A47 2.07603 -0.00000 -0.00000 0.00003 0.00003 2.07606 A48 2.08902 -0.00001 0.00001 -0.00004 -0.00004 2.08898 D1 3.10257 0.00074 0.00034 0.00049 0.00083 3.10341 D2 0.02517 -0.00071 -0.00068 0.00078 0.00011 0.02528 D3 -0.04127 0.00073 0.00029 0.00071 0.00100 -0.04027 D4 -3.11867 -0.00072 -0.00073 0.00100 0.00027 -3.11840 D5 0.01764 0.00000 0.00043 0.00404 0.00447 0.02211 D6 -3.12323 0.00000 0.00045 0.00400 0.00445 -3.11878 D7 -3.12176 0.00001 0.00049 0.00383 0.00432 -3.11744 D8 0.02056 0.00001 0.00050 0.00379 0.00429 0.02485 D9 -2.93215 -0.00281 0.00000 0.00000 0.00000 -2.93215 D10 0.14733 -0.00141 0.00099 0.00016 0.00115 0.14848 D11 0.14748 -0.00141 0.00099 -0.00029 0.00070 0.14818 D12 -3.05622 -0.00001 0.00198 -0.00013 0.00185 -3.05438 D13 3.10273 0.00073 0.00034 0.00052 0.00087 3.10359 D14 -0.04131 0.00073 0.00029 0.00108 0.00136 -0.03995 D15 0.02548 -0.00072 -0.00067 0.00036 -0.00031 0.02516 D16 -3.11856 -0.00072 -0.00073 0.00091 0.00018 -3.11838 D17 -3.12271 0.00001 0.00045 0.00393 0.00438 -3.11833 D18 0.01822 0.00001 0.00044 0.00392 0.00436 0.02257 D19 0.02127 0.00001 0.00051 0.00339 0.00390 0.02517 D20 -3.12099 0.00001 0.00049 0.00338 0.00387 -3.11711 D21 3.13994 -0.00000 -0.00004 -0.00042 -0.00046 3.13948 D22 -0.00109 -0.00000 -0.00003 -0.00015 -0.00018 -0.00127 D23 -0.00103 -0.00000 -0.00003 -0.00041 -0.00044 -0.00147 D24 3.14112 0.00000 -0.00001 -0.00015 -0.00016 3.14096 D25 -3.14007 -0.00000 0.00004 0.00020 0.00023 -3.13983 D26 0.00363 0.00000 0.00009 0.00066 0.00075 0.00438 D27 0.00087 -0.00000 0.00002 0.00019 0.00021 0.00108 D28 -3.13862 0.00000 0.00007 0.00065 0.00073 -3.13789 D29 0.00056 0.00000 0.00001 0.00019 0.00021 0.00077 D30 -3.14134 0.00000 0.00001 0.00004 0.00005 -3.14129 D31 3.14159 -0.00000 -0.00000 -0.00008 -0.00008 3.14151 D32 -0.00031 -0.00000 -0.00001 -0.00022 -0.00023 -0.00054 D33 0.00009 0.00000 0.00000 0.00026 0.00027 0.00036 D34 3.14126 -0.00000 -0.00001 -0.00025 -0.00026 3.14099 D35 -3.14119 0.00001 0.00001 0.00041 0.00042 -3.14077 D36 -0.00003 -0.00000 -0.00000 -0.00011 -0.00011 -0.00013 D37 -0.00025 -0.00001 -0.00001 -0.00049 -0.00049 -0.00074 D38 3.14053 -0.00000 -0.00003 -0.00048 -0.00051 3.14003 D39 -3.14141 -0.00000 0.00000 0.00003 0.00003 -3.14137 D40 -0.00063 0.00000 -0.00002 0.00003 0.00002 -0.00061 D41 -0.00025 0.00001 -0.00001 0.00026 0.00025 0.00000 D42 3.13925 0.00000 -0.00005 -0.00020 -0.00026 3.13899 D43 -3.14103 0.00000 0.00001 0.00025 0.00027 -3.14077 D44 -0.00153 -0.00000 -0.00004 -0.00021 -0.00024 -0.00177 D45 -3.14025 0.00001 0.00003 0.00047 0.00050 -3.13975 D46 0.00368 0.00000 0.00009 0.00059 0.00068 0.00436 D47 0.00062 0.00000 0.00002 0.00051 0.00053 0.00115 D48 -3.13863 0.00000 0.00007 0.00063 0.00070 -3.13793 D49 3.14000 -0.00001 -0.00004 -0.00053 -0.00057 3.13943 D50 -0.00124 0.00000 -0.00003 0.00001 -0.00001 -0.00126 D51 -0.00091 -0.00001 -0.00002 -0.00057 -0.00059 -0.00150 D52 3.14103 0.00000 -0.00001 -0.00002 -0.00004 3.14100 D53 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00008 D54 -3.14092 -0.00000 0.00002 0.00006 0.00008 -3.14084 D55 3.13932 0.00000 -0.00006 -0.00025 -0.00031 3.13901 D56 -0.00165 0.00000 -0.00004 -0.00006 -0.00010 -0.00175 D57 -0.00047 -0.00000 -0.00001 -0.00020 -0.00021 -0.00068 D58 -3.14152 0.00000 0.00000 0.00011 0.00011 -3.14140 D59 3.14051 -0.00000 -0.00003 -0.00040 -0.00043 3.14008 D60 -0.00054 0.00000 -0.00001 -0.00009 -0.00010 -0.00064 D61 0.00019 0.00000 0.00000 0.00015 0.00015 0.00034 D62 -3.14096 -0.00000 0.00002 0.00008 0.00009 -3.14087 D63 3.14123 -0.00000 -0.00001 -0.00017 -0.00018 3.14106 D64 0.00008 -0.00000 0.00000 -0.00024 -0.00023 -0.00015 D65 0.00051 0.00000 0.00001 0.00025 0.00026 0.00077 D66 -3.14143 -0.00000 0.00000 -0.00030 -0.00030 3.14146 D67 -3.14152 0.00000 0.00000 0.00032 0.00032 -3.14120 D68 -0.00028 -0.00000 -0.00001 -0.00023 -0.00024 -0.00052 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.020180 0.001800 NO RMS Displacement 0.005557 0.001200 NO Predicted change in Energy=-4.231754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293910 -0.680986 -0.084026 2 6 0 0.653649 0.194423 0.327043 3 6 0 1.857106 -0.194759 1.022115 4 6 0 2.686963 0.680689 1.637015 5 6 0 3.898236 0.380867 2.399358 6 6 0 4.610466 1.443733 2.988112 7 6 0 5.769400 1.218293 3.727506 8 6 0 6.249299 -0.081010 3.897700 9 6 0 5.556635 -1.149726 3.319562 10 6 0 4.399322 -0.924370 2.581776 11 1 0 3.880041 -1.769962 2.140350 12 1 0 5.923039 -2.165373 3.445062 13 1 0 7.153102 -0.261561 4.473111 14 1 0 6.298101 2.058210 4.170589 15 1 0 4.242308 2.459182 2.859744 16 1 0 2.441297 1.740946 1.565773 17 6 0 -1.559617 -0.381002 -0.752004 18 6 0 -1.968002 0.924337 -1.094566 19 6 0 -3.185493 1.149914 -1.728008 20 6 0 -4.032508 0.081305 -2.039154 21 6 0 -3.645293 -1.218100 -1.708859 22 6 0 -2.425601 -1.443762 -1.074768 23 1 0 -2.130470 -2.459279 -0.820240 24 1 0 -4.293416 -2.057923 -1.945380 25 1 0 -4.982673 0.262029 -2.534206 26 1 0 -3.477315 2.165631 -1.982365 27 1 0 -1.326089 1.769861 -0.865280 28 1 0 -0.109564 -1.741252 0.093249 29 1 0 0.502102 1.264773 0.190196 30 1 0 2.051221 -1.265129 1.085096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353952 0.000000 3 C 2.467151 1.443225 0.000000 4 C 3.701587 2.467155 1.353947 0.000000 5 C 4.986864 3.854426 2.528706 1.462273 0.000000 6 C 6.164849 4.929347 3.759094 2.471348 1.408399 7 C 7.409370 6.227549 4.962045 3.763055 2.442645 8 C 7.682949 6.643551 5.251027 4.287321 2.825926 9 C 6.784763 5.899253 4.458334 3.796894 2.437166 10 C 5.402977 4.512825 3.070462 2.530011 1.409966 11 H 4.853410 4.190048 2.797138 2.771727 2.166444 12 H 7.301255 6.561796 5.126968 4.673467 3.417113 13 H 8.740790 7.722740 6.321504 5.373795 3.912457 14 H 8.310208 7.078587 5.891620 4.621350 3.422001 15 H 6.253296 4.941881 4.013660 2.660301 2.156325 16 H 4.008609 2.668684 2.093751 1.090675 2.160405 17 C 1.462259 2.528637 3.854372 4.986788 6.348204 18 C 2.529987 3.070309 4.512667 5.402740 6.849497 19 C 3.796857 4.458161 5.899079 6.784489 8.234428 20 C 4.287275 5.250880 6.643428 7.682758 9.093230 21 C 3.763023 4.961957 6.227507 7.409301 8.737218 22 C 2.471336 3.759056 4.929352 6.164850 7.442428 23 H 2.660318 4.013690 4.941972 6.253413 7.401185 24 H 4.621325 5.891555 7.078583 8.310190 9.587889 25 H 5.373748 6.321348 7.722607 8.740577 10.159957 26 H 4.673434 5.126781 6.561585 7.300911 8.762627 27 H 2.771714 2.796962 4.189835 4.853078 6.315120 28 H 1.090676 2.093798 2.668750 4.008688 5.087631 29 H 2.120097 1.089652 2.158323 2.684783 4.146735 30 H 2.684717 2.158274 1.089651 2.120139 2.801437 6 7 8 9 10 6 C 0.000000 7 C 1.393074 0.000000 8 C 2.416188 1.395513 0.000000 9 C 2.780490 2.412301 1.398635 0.000000 10 C 2.411970 2.789411 2.421844 1.390859 0.000000 11 H 3.402948 3.875358 3.399150 2.141542 1.086064 12 H 3.867467 3.398908 2.157753 1.086987 2.146408 13 H 3.402683 2.158826 1.086534 2.160606 3.405844 14 H 2.150337 1.086881 2.157107 3.400716 3.876270 15 H 1.087729 2.150541 3.399697 3.868217 3.398579 16 H 2.610876 4.002814 4.822684 4.597509 3.459773 17 C 7.442315 8.737176 9.093345 8.234661 6.849693 18 C 7.759785 9.121741 9.667341 8.966963 7.581294 19 C 9.116199 10.486058 11.053464 10.353314 8.966956 20 C 10.091115 11.429108 11.873843 11.053639 9.667478 21 C 9.864302 11.141208 11.429324 10.486429 9.122042 22 C 8.622694 9.864401 10.091403 9.116616 7.760132 23 H 8.670482 9.829266 9.906344 8.828617 7.521160 24 H 10.764760 12.007310 12.214689 11.205711 9.866295 25 H 11.131969 12.479205 12.947753 12.138233 10.751867 26 H 9.520451 10.908795 11.585749 10.987005 9.613579 27 H 7.085031 8.470175 9.137735 8.567893 7.205650 28 H 6.387726 7.518573 7.593773 6.547123 5.214414 29 H 4.973833 6.345010 6.970437 6.416467 5.069548 30 H 4.184392 5.193705 5.190062 4.158616 2.805307 11 12 13 14 15 11 H 0.000000 12 H 2.456108 0.000000 13 H 4.293015 2.488863 0.000000 14 H 4.962236 4.301827 2.490760 0.000000 15 H 4.305162 4.955196 4.298619 2.470906 0.000000 16 H 3.837524 5.559998 5.887594 4.664832 2.331065 17 C 6.315442 8.762962 10.160098 9.587775 7.400926 18 C 7.205798 9.613691 10.751740 9.865900 7.520656 19 C 8.568059 10.987135 12.138068 11.205222 8.828017 20 C 9.138045 11.586074 12.947781 12.214358 9.905861 21 C 8.470633 10.909318 12.479466 12.007215 9.828977 22 C 7.085514 9.520997 11.132301 10.764783 8.670316 23 H 6.735466 9.118015 10.910282 10.786885 8.851319 24 H 9.142293 11.551813 13.245631 12.904568 10.786661 25 H 10.223902 12.671957 14.023327 13.245242 10.909742 26 H 9.306791 11.686797 12.671630 11.551154 9.117279 27 H 6.976241 9.306716 10.223589 9.141739 6.734836 28 H 4.484239 6.914249 8.609239 8.492278 6.651010 29 H 4.941982 7.193512 8.056604 7.075781 4.747867 30 H 2.170945 4.622863 6.206045 6.212958 4.671267 16 17 18 19 20 16 H 0.000000 17 C 5.087442 0.000000 18 C 5.214036 1.409977 0.000000 19 C 6.546685 2.437161 1.390834 0.000000 20 C 7.593422 2.825892 2.421804 1.398632 0.000000 21 C 7.518361 2.442611 2.789391 2.412317 1.395523 22 C 6.387607 1.408390 2.411987 2.780524 2.416200 23 H 6.651015 2.156331 3.398603 3.868254 3.399715 24 H 8.492112 3.421968 3.876249 3.400730 2.157119 25 H 8.608854 3.912422 3.405798 2.160591 1.086532 26 H 6.913727 3.417117 2.146398 1.086986 2.157748 27 H 4.483754 2.166466 1.086064 2.141499 3.399104 28 H 4.560803 2.160414 3.459777 4.597516 4.822690 29 H 2.424754 2.801250 2.804982 4.158252 5.189729 30 H 3.069152 4.146658 5.069402 6.416319 6.970335 21 22 23 24 25 21 C 0.000000 22 C 1.393070 0.000000 23 H 2.150548 1.087732 0.000000 24 H 1.086880 2.150324 2.470903 0.000000 25 H 2.158835 3.402691 4.298635 2.490777 0.000000 26 H 3.398920 3.867500 4.955231 4.301836 2.488841 27 H 3.875338 3.402967 4.305192 4.962215 4.292957 28 H 4.002831 2.610898 2.331113 4.664859 5.887601 29 H 5.193453 4.184225 4.671186 6.212728 6.205693 30 H 6.344972 4.973817 4.747930 7.075784 8.056502 26 27 28 29 30 26 H 0.000000 27 H 2.456072 0.000000 28 H 5.560005 3.837528 0.000000 29 H 4.622481 2.170582 3.069156 0.000000 30 H 7.193340 4.941796 2.424757 3.098551 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5522402 0.1443288 0.1368677 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.0974545804 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000024 0.000071 0.000045 Rot= 1.000000 -0.000007 0.000003 0.000005 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.116782961 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001261447 -0.000257370 -0.002351123 2 6 -0.001229255 0.000541847 0.002379728 3 6 -0.001431696 -0.000547554 0.002225240 4 6 0.001406523 0.000262606 -0.002252174 5 6 -0.000015329 0.000004331 -0.000004993 6 6 -0.000002813 0.000001507 0.000001348 7 6 -0.000005135 0.000008104 -0.000001748 8 6 0.000007815 -0.000007949 -0.000010559 9 6 -0.000006639 -0.000000253 -0.000000311 10 6 0.000008448 0.000000749 0.000001120 11 1 -0.000006013 -0.000002486 -0.000005026 12 1 -0.000000192 -0.000000147 0.000002675 13 1 -0.000002546 -0.000003133 0.000001864 14 1 -0.000002166 0.000000732 0.000001714 15 1 -0.000000697 0.000003003 -0.000000549 16 1 0.000003489 0.000002133 0.000001801 17 6 0.000014873 0.000003055 0.000003610 18 6 0.000005478 -0.000002836 0.000006907 19 6 -0.000003400 0.000000160 -0.000002387 20 6 -0.000000880 -0.000001900 -0.000008809 21 6 -0.000003033 -0.000003262 0.000001593 22 6 -0.000006733 -0.000001114 0.000003196 23 1 0.000001816 -0.000000641 -0.000002408 24 1 -0.000000554 -0.000000044 -0.000001217 25 1 -0.000001473 0.000000752 0.000001145 26 1 -0.000001815 0.000000651 0.000001224 27 1 0.000006650 0.000000209 0.000001641 28 1 -0.000004060 0.000000600 0.000003628 29 1 0.000000373 -0.000001939 -0.000003686 30 1 0.000007516 0.000000188 0.000006556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379728 RMS 0.000568384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002792792 RMS 0.000328670 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 17 out of 31 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= -4.13D-07 DEPred=-4.23D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.27D-02 DXMaxT set to 1.15D+00 ITU= 0 1 0 Eigenvalues --- 0.00139 0.00162 0.01558 0.01632 0.01678 Eigenvalues --- 0.01750 0.01754 0.01761 0.01764 0.01766 Eigenvalues --- 0.01779 0.01877 0.02016 0.02073 0.02140 Eigenvalues --- 0.02219 0.02344 0.02408 0.02413 0.02591 Eigenvalues --- 0.02650 0.02674 0.02709 0.02772 0.02788 Eigenvalues --- 0.03170 0.11581 0.11967 0.13221 0.14129 Eigenvalues --- 0.14707 0.15251 0.15879 0.15968 0.15973 Eigenvalues --- 0.15997 0.16004 0.16007 0.16038 0.16099 Eigenvalues --- 0.17190 0.18644 0.20470 0.21089 0.21856 Eigenvalues --- 0.21994 0.22140 0.22226 0.22948 0.23698 Eigenvalues --- 0.24610 0.26718 0.31703 0.32886 0.33551 Eigenvalues --- 0.34388 0.34788 0.34800 0.34811 0.34812 Eigenvalues --- 0.34815 0.34816 0.34820 0.34827 0.34830 Eigenvalues --- 0.34867 0.34987 0.35190 0.35606 0.35958 Eigenvalues --- 0.38279 0.38378 0.39641 0.40154 0.41772 Eigenvalues --- 0.41839 0.42125 0.42601 0.43597 0.44264 Eigenvalues --- 0.49456 0.59799 0.645751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.77855931D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07253 -0.07253 Iteration 1 RMS(Cart)= 0.00057157 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 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 2.55860 -0.00001 -0.00002 -0.00001 -0.00003 2.55857 R2 2.76327 -0.00001 0.00002 -0.00004 -0.00002 2.76325 R3 2.06108 -0.00000 -0.00000 0.00000 -0.00000 2.06108 R4 2.72730 0.00003 0.00003 0.00005 0.00008 2.72738 R5 2.05914 -0.00000 -0.00000 0.00000 0.00000 2.05914 R6 2.55859 -0.00001 -0.00003 0.00000 -0.00002 2.55857 R7 2.05914 0.00000 -0.00000 0.00001 0.00000 2.05915 R8 2.76330 -0.00003 0.00002 -0.00010 -0.00008 2.76321 R9 2.06108 0.00000 -0.00000 0.00001 0.00000 2.06108 R10 2.66149 -0.00000 -0.00000 -0.00001 -0.00001 2.66147 R11 2.66445 -0.00000 -0.00001 0.00001 -0.00000 2.66445 R12 2.63253 -0.00000 0.00000 -0.00000 -0.00000 2.63253 R13 2.05551 0.00000 -0.00000 0.00001 0.00001 2.05552 R14 2.63714 0.00001 -0.00000 0.00003 0.00003 2.63716 R15 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64303 R17 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R18 2.62834 -0.00001 0.00001 -0.00003 -0.00002 2.62832 R19 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R20 2.05236 0.00001 -0.00000 0.00002 0.00001 2.05238 R21 2.66447 -0.00001 -0.00000 -0.00001 -0.00001 2.66446 R22 2.66147 0.00001 -0.00000 0.00001 0.00001 2.66148 R23 2.62830 0.00001 0.00000 0.00002 0.00002 2.62831 R24 2.05236 0.00000 -0.00000 0.00001 0.00001 2.05237 R25 2.64303 0.00000 -0.00000 0.00002 0.00001 2.64304 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63716 0.00000 0.00000 -0.00000 -0.00000 2.63716 R28 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R29 2.63252 0.00000 0.00000 0.00001 0.00002 2.63254 R30 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A1 2.22916 -0.00001 0.00000 -0.00005 -0.00005 2.22911 A2 2.04980 0.00001 -0.00001 0.00005 0.00005 2.04985 A3 2.00422 0.00000 0.00000 -0.00000 0.00000 2.00422 A4 2.15970 0.00004 -0.00005 0.00016 0.00011 2.15981 A5 2.09398 0.00006 0.00002 -0.00009 -0.00007 2.09392 A6 2.02789 -0.00003 0.00003 -0.00006 -0.00003 2.02786 A7 2.15971 0.00003 -0.00003 0.00006 0.00003 2.15974 A8 2.02781 -0.00002 0.00001 0.00003 0.00004 2.02786 A9 2.09406 0.00006 0.00002 -0.00010 -0.00008 2.09398 A10 2.22926 -0.00002 -0.00001 -0.00008 -0.00009 2.22917 A11 2.04973 0.00002 -0.00000 0.00007 0.00007 2.04980 A12 2.00419 0.00001 0.00001 0.00001 0.00002 2.00421 A13 2.07385 0.00001 -0.00000 0.00003 0.00003 2.07387 A14 2.15513 -0.00002 0.00000 -0.00006 -0.00005 2.15508 A15 2.05421 0.00001 -0.00000 0.00003 0.00003 2.05424 A16 2.11818 -0.00001 0.00000 -0.00003 -0.00003 2.11815 A17 2.07604 0.00000 -0.00000 0.00002 0.00002 2.07606 A18 2.08897 0.00000 -0.00000 0.00001 0.00001 2.08897 A19 2.09612 -0.00000 -0.00000 0.00000 0.00000 2.09612 A20 2.08978 -0.00000 0.00000 -0.00002 -0.00002 2.08976 A21 2.09729 0.00000 0.00000 0.00001 0.00001 2.09730 A22 2.08370 0.00000 -0.00000 0.00001 0.00001 2.08371 A23 2.10059 0.00000 0.00000 0.00001 0.00001 2.10060 A24 2.09889 -0.00000 0.00000 -0.00002 -0.00002 2.09887 A25 2.10313 -0.00000 0.00000 -0.00001 -0.00001 2.10312 A26 2.09359 0.00000 -0.00000 0.00001 0.00000 2.09359 A27 2.08647 0.00000 -0.00000 0.00001 0.00001 2.08648 A28 2.11103 0.00000 -0.00000 0.00000 0.00000 2.11103 A29 2.09237 -0.00000 0.00000 -0.00002 -0.00002 2.09235 A30 2.07979 0.00000 -0.00000 0.00002 0.00002 2.07980 A31 2.15510 -0.00001 0.00001 -0.00003 -0.00003 2.15507 A32 2.07386 0.00001 -0.00001 0.00003 0.00003 2.07388 A33 2.05423 0.00000 0.00000 -0.00000 -0.00000 2.05423 A34 2.11104 -0.00000 -0.00000 -0.00000 -0.00000 2.11103 A35 2.09239 -0.00000 0.00000 -0.00003 -0.00002 2.09237 A36 2.07975 0.00001 -0.00000 0.00003 0.00003 2.07978 A37 2.10311 0.00000 0.00000 0.00001 0.00001 2.10312 A38 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A39 2.09359 -0.00000 -0.00000 -0.00001 -0.00001 2.09358 A40 2.08372 -0.00000 0.00000 -0.00001 -0.00001 2.08371 A41 2.09887 0.00000 -0.00000 0.00000 -0.00000 2.09887 A42 2.10059 0.00000 0.00000 0.00001 0.00001 2.10060 A43 2.09613 -0.00000 -0.00000 -0.00000 -0.00000 2.09612 A44 2.09729 -0.00000 0.00000 0.00000 0.00001 2.09730 A45 2.08977 0.00000 0.00000 -0.00000 -0.00000 2.08976 A46 2.11815 0.00000 0.00000 0.00001 0.00001 2.11816 A47 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A48 2.08898 -0.00000 -0.00000 -0.00001 -0.00001 2.08897 D1 3.10341 0.00071 0.00006 0.00021 0.00027 3.10368 D2 0.02528 -0.00071 0.00001 -0.00009 -0.00008 0.02519 D3 -0.04027 0.00072 0.00007 0.00031 0.00038 -0.03989 D4 -3.11840 -0.00071 0.00002 0.00001 0.00003 -3.11837 D5 0.02211 0.00000 0.00032 -0.00018 0.00015 0.02226 D6 -3.11878 0.00000 0.00032 -0.00020 0.00012 -3.11866 D7 -3.11744 -0.00000 0.00031 -0.00027 0.00004 -3.11740 D8 0.02485 -0.00000 0.00031 -0.00030 0.00001 0.02487 D9 -2.93215 -0.00279 0.00000 0.00000 -0.00000 -2.93215 D10 0.14848 -0.00142 0.00008 -0.00016 -0.00008 0.14840 D11 0.14818 -0.00142 0.00005 0.00029 0.00034 0.14852 D12 -3.05438 -0.00005 0.00013 0.00013 0.00026 -3.05412 D13 3.10359 0.00071 0.00006 -0.00004 0.00002 3.10362 D14 -0.03995 0.00071 0.00010 -0.00006 0.00004 -0.03991 D15 0.02516 -0.00071 -0.00002 0.00012 0.00010 0.02526 D16 -3.11838 -0.00071 0.00001 0.00010 0.00012 -3.11826 D17 -3.11833 0.00000 0.00032 0.00025 0.00057 -3.11777 D18 0.02257 0.00000 0.00032 0.00030 0.00062 0.02319 D19 0.02517 0.00000 0.00028 0.00027 0.00055 0.02571 D20 -3.11711 0.00000 0.00028 0.00032 0.00060 -3.11651 D21 3.13948 0.00000 -0.00003 0.00009 0.00006 3.13953 D22 -0.00127 0.00000 -0.00001 0.00005 0.00003 -0.00124 D23 -0.00147 0.00000 -0.00003 0.00004 0.00001 -0.00146 D24 3.14096 0.00000 -0.00001 -0.00000 -0.00002 3.14095 D25 -3.13983 -0.00000 0.00002 -0.00002 -0.00000 -3.13983 D26 0.00438 -0.00000 0.00005 -0.00008 -0.00002 0.00436 D27 0.00108 0.00000 0.00002 0.00003 0.00005 0.00113 D28 -3.13789 -0.00000 0.00005 -0.00002 0.00003 -3.13786 D29 0.00077 0.00000 0.00001 -0.00001 0.00001 0.00078 D30 -3.14129 0.00000 0.00000 0.00005 0.00006 -3.14123 D31 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14154 D32 -0.00054 0.00000 -0.00002 0.00010 0.00008 -0.00047 D33 0.00036 -0.00000 0.00002 -0.00010 -0.00008 0.00028 D34 3.14099 0.00000 -0.00002 0.00013 0.00011 3.14111 D35 -3.14077 -0.00000 0.00003 -0.00016 -0.00013 -3.14089 D36 -0.00013 0.00000 -0.00001 0.00007 0.00006 -0.00007 D37 -0.00074 0.00000 -0.00004 0.00017 0.00013 -0.00061 D38 3.14003 0.00000 -0.00004 0.00015 0.00012 3.14014 D39 -3.14137 -0.00000 0.00000 -0.00006 -0.00006 -3.14143 D40 -0.00061 -0.00000 0.00000 -0.00007 -0.00007 -0.00068 D41 0.00000 -0.00000 0.00002 -0.00014 -0.00012 -0.00012 D42 3.13899 -0.00000 -0.00002 -0.00008 -0.00010 3.13889 D43 -3.14077 -0.00000 0.00002 -0.00012 -0.00010 -3.14087 D44 -0.00177 -0.00000 -0.00002 -0.00007 -0.00008 -0.00186 D45 -3.13975 -0.00000 0.00004 -0.00011 -0.00007 -3.13982 D46 0.00436 -0.00000 0.00005 -0.00005 -0.00000 0.00436 D47 0.00115 -0.00000 0.00004 -0.00009 -0.00005 0.00110 D48 -3.13793 0.00000 0.00005 -0.00003 0.00002 -3.13790 D49 3.13943 0.00000 -0.00004 0.00011 0.00007 3.13950 D50 -0.00126 -0.00000 -0.00000 -0.00002 -0.00003 -0.00128 D51 -0.00150 0.00000 -0.00004 0.00009 0.00005 -0.00145 D52 3.14100 -0.00000 -0.00000 -0.00005 -0.00005 3.14095 D53 -0.00008 -0.00000 -0.00001 0.00001 0.00000 -0.00008 D54 -3.14084 -0.00000 0.00001 -0.00002 -0.00002 -3.14086 D55 3.13901 -0.00000 -0.00002 -0.00005 -0.00007 3.13894 D56 -0.00175 -0.00000 -0.00001 -0.00008 -0.00009 -0.00184 D57 -0.00068 0.00000 -0.00002 0.00006 0.00005 -0.00063 D58 -3.14140 -0.00000 0.00001 -0.00003 -0.00003 -3.14143 D59 3.14008 0.00000 -0.00003 0.00010 0.00007 3.14015 D60 -0.00064 -0.00000 -0.00001 -0.00000 -0.00001 -0.00065 D61 0.00034 -0.00000 0.00001 -0.00006 -0.00005 0.00029 D62 -3.14087 -0.00000 0.00001 -0.00001 -0.00000 -3.14087 D63 3.14106 0.00000 -0.00001 0.00004 0.00003 3.14108 D64 -0.00015 0.00000 -0.00002 0.00009 0.00007 -0.00008 D65 0.00077 -0.00000 0.00002 -0.00002 0.00000 0.00078 D66 3.14146 0.00000 -0.00002 0.00012 0.00010 3.14156 D67 -3.14120 -0.00000 0.00002 -0.00007 -0.00005 -3.14125 D68 -0.00052 0.00000 -0.00002 0.00007 0.00005 -0.00047 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002118 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-2.389476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294133 -0.681119 -0.083586 2 6 0 0.653472 0.194275 0.327357 3 6 0 1.857038 -0.194754 1.022412 4 6 0 2.686903 0.680784 1.637145 5 6 0 3.898204 0.380976 2.399364 6 6 0 4.610157 1.443757 2.988588 7 6 0 5.769167 1.218252 3.727842 8 6 0 6.249405 -0.081024 3.897398 9 6 0 5.556956 -1.149652 3.318846 10 6 0 4.399613 -0.924224 2.581150 11 1 0 3.880526 -1.769725 2.139303 12 1 0 5.923564 -2.165276 3.443941 13 1 0 7.153209 -0.261647 4.472783 14 1 0 6.297631 2.058095 4.171348 15 1 0 4.241747 2.459179 2.860691 16 1 0 2.441229 1.741038 1.565876 17 6 0 -1.559706 -0.381090 -0.751781 18 6 0 -1.967726 0.924225 -1.094842 19 6 0 -3.185074 1.149872 -1.728556 20 6 0 -4.032301 0.081358 -2.039481 21 6 0 -3.645470 -1.218021 -1.708634 22 6 0 -2.425921 -1.443750 -1.074272 23 1 0 -2.131055 -2.459258 -0.819400 24 1 0 -4.293751 -2.057775 -1.944970 25 1 0 -4.982357 0.262149 -2.534722 26 1 0 -3.476626 2.165574 -1.983288 27 1 0 -1.325598 1.769655 -0.865787 28 1 0 -0.110026 -1.741363 0.094062 29 1 0 0.502039 1.264590 0.190110 30 1 0 2.051223 -1.265101 1.085604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353936 0.000000 3 C 2.467248 1.443265 0.000000 4 C 3.701657 2.467200 1.353935 0.000000 5 C 4.986860 3.854395 2.528601 1.462229 0.000000 6 C 6.164852 4.929372 3.759020 2.471322 1.408391 7 C 7.409331 6.227532 4.961924 3.763009 2.442618 8 C 7.682853 6.643452 5.250845 4.287250 2.825897 9 C 6.784637 5.899094 4.458120 3.796817 2.437155 10 C 5.402885 4.512670 3.070257 2.529935 1.409965 11 H 4.853254 4.189788 2.796871 2.771623 2.166439 12 H 7.301090 6.561589 5.126734 4.673387 3.417107 13 H 8.740673 7.722630 6.321311 5.373724 3.912427 14 H 8.310181 7.078604 5.891520 4.621313 3.421974 15 H 6.253354 4.941993 4.013660 2.660319 2.156334 16 H 4.008712 2.668798 2.093782 1.090676 2.160382 17 C 1.462251 2.528585 3.854428 4.986806 6.348169 18 C 2.529957 3.070204 4.512615 5.402646 6.849360 19 C 3.796841 4.458069 5.899046 6.784402 8.234304 20 C 4.287284 5.250823 6.643473 7.682747 9.093186 21 C 3.763045 4.961929 6.227622 7.409362 8.737246 22 C 2.471354 3.759036 4.929484 6.164933 7.442468 23 H 2.660354 4.013711 4.942179 6.253574 7.401306 24 H 4.621351 5.891538 7.078729 8.310282 9.587955 25 H 5.373758 6.321287 7.722648 8.740554 10.159907 26 H 4.673414 5.126677 6.561505 7.300769 8.762452 27 H 2.771651 2.796808 4.189674 4.852883 6.314884 28 H 1.090675 2.093812 2.668927 4.008829 5.087696 29 H 2.120042 1.089652 2.158340 2.684841 4.146748 30 H 2.684909 2.158339 1.089654 2.120084 2.801227 6 7 8 9 10 6 C 0.000000 7 C 1.393073 0.000000 8 C 2.416201 1.395527 0.000000 9 C 2.780517 2.412318 1.398633 0.000000 10 C 2.411985 2.789405 2.421823 1.390848 0.000000 11 H 3.402957 3.875361 3.399147 2.141548 1.086072 12 H 3.867494 3.398926 2.157754 1.086988 2.146403 13 H 3.402698 2.158845 1.086533 2.160590 3.405815 14 H 2.150326 1.086881 2.157129 3.400736 3.876265 15 H 1.087734 2.150550 3.399718 3.868249 3.398600 16 H 2.610887 4.002820 4.822666 4.597472 3.459721 17 C 7.442287 8.737121 9.093246 8.234535 6.849591 18 C 7.759694 9.121636 9.667173 8.966741 7.581074 19 C 9.116109 10.485962 11.053319 10.353124 8.966768 20 C 10.091070 11.429056 11.873769 11.053547 9.667399 21 C 9.864296 11.141189 11.429301 10.486414 9.122057 22 C 8.622698 9.864381 10.091373 9.116595 7.760150 23 H 8.670538 9.829292 9.906376 8.828684 7.521282 24 H 10.764771 12.007308 12.214702 11.205752 9.866371 25 H 11.131913 12.479147 12.947680 12.138145 10.751790 26 H 9.520327 10.908672 11.585567 10.986763 9.613329 27 H 7.084886 8.470016 9.137484 8.567559 7.205304 28 H 6.387754 7.518549 7.593712 6.547064 5.214419 29 H 4.973953 6.345103 6.970429 6.416365 5.069424 30 H 4.184185 5.193416 5.189697 4.158228 2.804958 11 12 13 14 15 11 H 0.000000 12 H 2.456124 0.000000 13 H 4.293004 2.488845 0.000000 14 H 4.962239 4.301850 2.490799 0.000000 15 H 4.305173 4.955228 4.298645 2.470901 0.000000 16 H 3.837428 5.559953 5.887581 4.664853 2.331124 17 C 6.315283 8.762804 10.159982 9.587731 7.400942 18 C 7.205492 9.613430 10.751567 9.865828 7.520630 19 C 8.567794 10.986912 12.137920 11.205153 8.827976 20 C 9.137920 11.585963 12.947698 12.214311 9.905836 21 C 8.470633 10.909296 12.479425 12.007181 9.828974 22 C 7.085521 9.520964 11.132247 10.764749 8.670328 23 H 6.735613 9.118080 10.910282 10.786881 8.851367 24 H 9.142377 11.551859 13.245623 12.904539 10.786658 25 H 10.223782 12.671856 14.023247 13.245186 10.909699 26 H 9.306451 11.686516 12.671451 11.551070 9.117216 27 H 6.975780 9.306331 10.223341 9.141639 6.734792 28 H 4.484231 6.914160 8.609143 8.492245 6.651069 29 H 4.941720 7.193353 8.056597 7.075931 4.748101 30 H 2.170547 4.622455 6.205656 6.212683 4.671145 16 17 18 19 20 16 H 0.000000 17 C 5.087479 0.000000 18 C 5.213971 1.409971 0.000000 19 C 6.546606 2.437162 1.390844 0.000000 20 C 7.593401 2.825908 2.421825 1.398639 0.000000 21 C 7.518401 2.442628 2.789405 2.412318 1.395522 22 C 6.387677 1.408395 2.411985 2.780518 2.416204 23 H 6.651151 2.156338 3.398603 3.868248 3.399715 24 H 8.492172 3.421984 3.876265 3.400735 2.157123 25 H 8.608813 3.912439 3.405819 2.160597 1.086534 26 H 6.913596 3.417118 2.146408 1.086987 2.157751 27 H 4.483614 2.166451 1.086069 2.141530 3.399139 28 H 4.560949 2.160408 3.459754 4.597510 4.822713 29 H 2.424911 2.801109 2.804762 4.158034 5.189543 30 H 3.069143 4.146838 5.069462 6.416417 6.970536 21 22 23 24 25 21 C 0.000000 22 C 1.393079 0.000000 23 H 2.150549 1.087733 0.000000 24 H 1.086881 2.150332 2.470901 0.000000 25 H 2.158840 3.402701 4.298641 2.490790 0.000000 26 H 3.398920 3.867495 4.955227 4.301842 2.488841 27 H 3.875359 3.402962 4.305185 4.962236 4.292995 28 H 4.002869 2.610928 2.331168 4.664903 5.887629 29 H 5.193305 4.184103 4.671117 6.212590 6.205498 30 H 6.345258 4.974113 4.748315 7.076115 8.056706 26 27 28 29 30 26 H 0.000000 27 H 2.456111 0.000000 28 H 5.559994 3.837469 0.000000 29 H 4.622252 2.170315 3.069136 0.000000 30 H 7.193383 4.941720 2.425073 3.098583 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5522874 0.1443305 0.1368700 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.1010294066 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000015 -0.000005 0.000024 Rot= 1.000000 -0.000003 -0.000003 -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) = -618.116782983 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001256815 -0.000272346 -0.002337106 2 6 -0.001187217 0.000552521 0.002371604 3 6 -0.001471489 -0.000553497 0.002218544 4 6 0.001390797 0.000274707 -0.002262474 5 6 0.000001992 -0.000001848 -0.000001416 6 6 0.000004656 0.000001059 0.000000587 7 6 -0.000000473 0.000001069 0.000000766 8 6 -0.000001776 0.000000829 0.000004137 9 6 0.000000119 -0.000000275 -0.000002100 10 6 0.000000198 -0.000002661 0.000003515 11 1 -0.000000534 0.000001297 -0.000001667 12 1 0.000002035 0.000000746 -0.000000033 13 1 0.000000692 -0.000000084 -0.000001035 14 1 0.000001149 -0.000001067 0.000000145 15 1 -0.000000788 -0.000000604 0.000000499 16 1 -0.000000069 0.000000398 0.000000874 17 6 0.000003481 0.000000565 0.000002518 18 6 -0.000001349 0.000000443 -0.000001797 19 6 -0.000000225 -0.000000945 0.000001093 20 6 0.000000645 0.000003344 0.000000367 21 6 0.000005254 -0.000003759 0.000001637 22 6 -0.000006250 -0.000001195 -0.000003734 23 1 0.000001053 0.000000223 0.000000611 24 1 -0.000000322 0.000000648 -0.000000094 25 1 0.000000327 0.000000323 -0.000000025 26 1 -0.000000543 -0.000000080 -0.000000172 27 1 -0.000000214 -0.000000318 0.000000240 28 1 0.000000965 -0.000000465 -0.000000703 29 1 0.000001305 -0.000000632 0.000003917 30 1 -0.000000232 0.000001601 0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371604 RMS 0.000567426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002790667 RMS 0.000328366 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 17 out of 31 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= -2.16D-08 DEPred=-2.39D-08 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.46D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00134 0.00157 0.01567 0.01633 0.01729 Eigenvalues --- 0.01750 0.01755 0.01761 0.01764 0.01766 Eigenvalues --- 0.01786 0.01933 0.02015 0.02069 0.02207 Eigenvalues --- 0.02222 0.02350 0.02403 0.02414 0.02604 Eigenvalues --- 0.02642 0.02666 0.02700 0.02771 0.02833 Eigenvalues --- 0.03219 0.11687 0.11965 0.13234 0.14083 Eigenvalues --- 0.14680 0.15083 0.15832 0.15964 0.15974 Eigenvalues --- 0.15997 0.16002 0.16012 0.16050 0.16100 Eigenvalues --- 0.17147 0.18530 0.20469 0.21026 0.21867 Eigenvalues --- 0.21995 0.22155 0.22232 0.22909 0.23681 Eigenvalues --- 0.24412 0.26800 0.31778 0.32859 0.34122 Eigenvalues --- 0.34297 0.34792 0.34799 0.34811 0.34812 Eigenvalues --- 0.34816 0.34817 0.34821 0.34825 0.34828 Eigenvalues --- 0.34865 0.34947 0.35426 0.35841 0.36046 Eigenvalues --- 0.38279 0.38344 0.39835 0.40523 0.41721 Eigenvalues --- 0.41842 0.42116 0.43031 0.43623 0.44312 Eigenvalues --- 0.49411 0.60465 0.646531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.70267363D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99708 0.02937 -0.02644 Iteration 1 RMS(Cart)= 0.00014278 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55857 0.00000 -0.00001 0.00002 0.00001 2.55858 R2 2.76325 -0.00000 0.00001 -0.00002 -0.00001 2.76324 R3 2.06108 0.00000 -0.00000 0.00000 0.00000 2.06108 R4 2.72738 -0.00000 0.00001 -0.00002 -0.00001 2.72736 R5 2.05914 -0.00000 -0.00000 -0.00000 -0.00000 2.05914 R6 2.55857 0.00001 -0.00001 0.00002 0.00001 2.55858 R7 2.05915 -0.00000 -0.00000 -0.00000 -0.00000 2.05914 R8 2.76321 0.00001 0.00001 0.00001 0.00002 2.76323 R9 2.06108 0.00000 -0.00000 0.00000 0.00000 2.06108 R10 2.66147 0.00000 -0.00000 0.00001 0.00001 2.66148 R11 2.66445 0.00000 -0.00000 0.00001 0.00000 2.66445 R12 2.63253 0.00000 0.00000 -0.00000 0.00000 2.63253 R13 2.05552 -0.00000 -0.00000 -0.00000 -0.00000 2.05552 R14 2.63716 -0.00000 -0.00000 -0.00000 -0.00000 2.63716 R15 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R16 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R17 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R18 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R19 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R20 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R21 2.66446 0.00000 -0.00000 0.00000 0.00000 2.66446 R22 2.66148 0.00000 -0.00000 0.00001 0.00001 2.66149 R23 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R24 2.05237 -0.00000 -0.00000 -0.00000 -0.00000 2.05237 R25 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63716 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 -0.00001 -0.00001 2.63253 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 2.22911 0.00000 0.00000 0.00000 0.00001 2.22912 A2 2.04985 -0.00000 -0.00000 -0.00001 -0.00001 2.04984 A3 2.00422 -0.00000 0.00000 0.00000 0.00000 2.00423 A4 2.15981 0.00002 -0.00002 0.00000 -0.00001 2.15980 A5 2.09392 0.00008 0.00001 0.00001 0.00002 2.09394 A6 2.02786 -0.00002 0.00001 -0.00002 -0.00001 2.02785 A7 2.15974 0.00002 -0.00001 0.00002 0.00001 2.15975 A8 2.02786 -0.00002 0.00000 -0.00000 0.00000 2.02786 A9 2.09398 0.00007 0.00001 -0.00002 -0.00001 2.09397 A10 2.22917 -0.00000 -0.00000 -0.00001 -0.00001 2.22917 A11 2.04980 0.00000 -0.00000 0.00001 0.00001 2.04981 A12 2.00421 0.00000 0.00000 -0.00000 -0.00000 2.00421 A13 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A14 2.15508 0.00000 0.00000 0.00000 0.00000 2.15508 A15 2.05424 -0.00000 -0.00000 -0.00001 -0.00001 2.05423 A16 2.11815 0.00000 0.00000 0.00000 0.00000 2.11816 A17 2.07606 -0.00000 -0.00000 -0.00001 -0.00001 2.07605 A18 2.08897 -0.00000 -0.00000 0.00000 0.00000 2.08898 A19 2.09612 -0.00000 -0.00000 -0.00000 -0.00000 2.09612 A20 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A21 2.09730 -0.00000 0.00000 -0.00001 -0.00001 2.09729 A22 2.08371 0.00000 -0.00000 0.00000 0.00000 2.08372 A23 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10060 A24 2.09887 -0.00000 0.00000 -0.00000 0.00000 2.09887 A25 2.10312 0.00000 0.00000 0.00000 0.00000 2.10312 A26 2.09359 -0.00000 -0.00000 -0.00001 -0.00001 2.09358 A27 2.08648 0.00000 -0.00000 0.00001 0.00001 2.08648 A28 2.11103 0.00000 -0.00000 0.00000 0.00000 2.11103 A29 2.09235 -0.00000 0.00000 -0.00001 -0.00001 2.09234 A30 2.07980 0.00000 -0.00000 0.00001 0.00001 2.07981 A31 2.15507 0.00000 0.00000 -0.00000 -0.00000 2.15507 A32 2.07388 -0.00000 -0.00000 0.00000 0.00000 2.07388 A33 2.05423 -0.00000 0.00000 0.00000 0.00000 2.05423 A34 2.11103 0.00000 -0.00000 0.00000 0.00000 2.11103 A35 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A36 2.07978 0.00000 -0.00000 0.00000 0.00000 2.07978 A37 2.10312 -0.00000 0.00000 -0.00000 -0.00000 2.10311 A38 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 A39 2.09358 -0.00000 -0.00000 -0.00000 -0.00000 2.09358 A40 2.08371 0.00000 0.00000 0.00000 0.00000 2.08372 A41 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A42 2.10060 0.00000 0.00000 -0.00000 -0.00000 2.10060 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 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A46 2.11816 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A47 2.07606 -0.00000 0.00000 -0.00001 -0.00001 2.07605 A48 2.08897 0.00000 -0.00000 0.00001 0.00001 2.08898 D1 3.10368 0.00071 0.00002 -0.00006 -0.00004 3.10364 D2 0.02519 -0.00071 0.00000 0.00005 0.00005 0.02524 D3 -0.03989 0.00071 0.00003 -0.00008 -0.00006 -0.03995 D4 -3.11837 -0.00071 0.00001 0.00003 0.00003 -3.11834 D5 0.02226 -0.00000 0.00012 -0.00006 0.00006 0.02232 D6 -3.11866 -0.00000 0.00012 -0.00006 0.00006 -3.11860 D7 -3.11740 0.00000 0.00011 -0.00004 0.00008 -3.11732 D8 0.02487 0.00000 0.00011 -0.00004 0.00008 0.02494 D9 -2.93215 -0.00279 0.00000 0.00000 -0.00000 -2.93215 D10 0.14840 -0.00142 0.00003 -0.00004 -0.00000 0.14840 D11 0.14852 -0.00142 0.00002 -0.00010 -0.00009 0.14843 D12 -3.05412 -0.00005 0.00005 -0.00014 -0.00009 -3.05420 D13 3.10362 0.00071 0.00002 0.00001 0.00003 3.10365 D14 -0.03991 0.00071 0.00004 0.00001 0.00004 -0.03986 D15 0.02526 -0.00071 -0.00001 0.00004 0.00003 0.02529 D16 -3.11826 -0.00071 0.00000 0.00004 0.00005 -3.11822 D17 -3.11777 0.00000 0.00011 0.00007 0.00018 -3.11758 D18 0.02319 0.00000 0.00011 0.00007 0.00018 0.02337 D19 0.02571 0.00000 0.00010 0.00007 0.00017 0.02588 D20 -3.11651 0.00000 0.00010 0.00006 0.00016 -3.11635 D21 3.13953 -0.00000 -0.00001 -0.00002 -0.00004 3.13950 D22 -0.00124 -0.00000 -0.00000 -0.00000 -0.00001 -0.00125 D23 -0.00146 -0.00000 -0.00001 -0.00002 -0.00003 -0.00149 D24 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D25 -3.13983 -0.00000 0.00001 0.00000 0.00001 -3.13982 D26 0.00436 0.00000 0.00002 0.00005 0.00007 0.00443 D27 0.00113 -0.00000 0.00001 0.00000 0.00001 0.00114 D28 -3.13786 0.00000 0.00002 0.00004 0.00006 -3.13780 D29 0.00078 0.00000 0.00001 0.00001 0.00002 0.00079 D30 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D31 3.14154 -0.00000 -0.00000 -0.00001 -0.00001 3.14153 D32 -0.00047 -0.00000 -0.00001 -0.00002 -0.00003 -0.00050 D33 0.00028 0.00000 0.00001 0.00001 0.00002 0.00030 D34 3.14111 -0.00000 -0.00001 -0.00003 -0.00004 3.14107 D35 -3.14089 0.00000 0.00001 0.00003 0.00004 -3.14085 D36 -0.00007 -0.00000 -0.00000 -0.00002 -0.00002 -0.00009 D37 -0.00061 -0.00000 -0.00001 -0.00003 -0.00005 -0.00065 D38 3.14014 -0.00000 -0.00001 -0.00004 -0.00005 3.14009 D39 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D40 -0.00068 0.00000 0.00000 0.00001 0.00001 -0.00068 D41 -0.00012 0.00000 0.00001 0.00003 0.00003 -0.00009 D42 3.13889 0.00000 -0.00001 -0.00002 -0.00002 3.13887 D43 -3.14087 0.00000 0.00001 0.00003 0.00004 -3.14083 D44 -0.00186 -0.00000 -0.00001 -0.00001 -0.00002 -0.00188 D45 -3.13982 0.00000 0.00001 0.00000 0.00001 -3.13981 D46 0.00436 -0.00000 0.00002 -0.00001 0.00001 0.00437 D47 0.00110 0.00000 0.00001 0.00000 0.00001 0.00111 D48 -3.13790 0.00000 0.00002 -0.00001 0.00001 -3.13789 D49 3.13950 0.00000 -0.00002 0.00001 -0.00001 3.13950 D50 -0.00128 0.00000 -0.00000 0.00001 0.00001 -0.00128 D51 -0.00145 -0.00000 -0.00002 0.00001 -0.00001 -0.00146 D52 3.14095 0.00000 -0.00000 0.00001 0.00001 3.14095 D53 -0.00008 -0.00000 -0.00000 -0.00001 -0.00001 -0.00009 D54 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D55 3.13894 -0.00000 -0.00001 0.00000 -0.00001 3.13894 D56 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D57 -0.00063 0.00000 -0.00001 0.00001 -0.00000 -0.00063 D58 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D59 3.14015 -0.00000 -0.00001 0.00000 -0.00001 3.14014 D60 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D61 0.00029 0.00000 0.00000 0.00000 0.00001 0.00029 D62 -3.14087 -0.00000 0.00000 -0.00001 -0.00001 -3.14088 D63 3.14108 0.00000 -0.00000 0.00001 0.00000 3.14109 D64 -0.00008 -0.00000 -0.00001 -0.00001 -0.00001 -0.00009 D65 0.00078 -0.00000 0.00001 -0.00001 -0.00000 0.00077 D66 3.14156 -0.00000 -0.00001 -0.00001 -0.00002 3.14154 D67 -3.14125 0.00000 0.00001 0.00000 0.00001 -3.14124 D68 -0.00047 0.00000 -0.00001 0.00000 -0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.192017D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3539 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4623 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4433 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3539 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4622 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4084 -DE/DX = 0.0 ! ! R11 R(5,10) 1.41 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3908 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.41 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4084 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.7187 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.4476 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8336 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7481 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.9726 -DE/DX = 0.0001 ! ! A6 A(3,2,29) 116.1878 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.744 -DE/DX = 0.0 ! ! A8 A(2,3,30) 116.1876 -DE/DX = 0.0 ! ! A9 A(4,3,30) 119.9765 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 127.7222 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.4449 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8329 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.824 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4768 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.6992 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3612 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9493 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6894 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0989 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7346 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1665 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.388 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3557 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2563 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4997 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9541 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5462 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.953 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.883 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1639 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4766 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8248 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.6986 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9534 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8838 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1627 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4997 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5469 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9534 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3879 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2564 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3556 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.099 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1663 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7347 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3614 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9496 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.689 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 177.8275 -DE/DX = 0.0007 ! ! D2 D(17,1,2,29) 1.4435 -DE/DX = -0.0007 ! ! D3 D(28,1,2,3) -2.2857 -DE/DX = 0.0007 ! ! D4 D(28,1,2,29) -178.6697 -DE/DX = -0.0007 ! ! D5 D(2,1,17,18) 1.2753 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -178.6859 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -178.6141 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 1.4247 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -168.0 -DE/DX = -0.0028 ! ! D10 D(1,2,3,30) 8.5026 -DE/DX = -0.0014 ! ! D11 D(29,2,3,4) 8.5095 -DE/DX = -0.0014 ! ! D12 D(29,2,3,30) -174.9879 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 177.8242 -DE/DX = 0.0007 ! ! D14 D(2,3,4,16) -2.2865 -DE/DX = 0.0007 ! ! D15 D(30,3,4,5) 1.4474 -DE/DX = -0.0007 ! ! D16 D(30,3,4,16) -178.6633 -DE/DX = -0.0007 ! ! D17 D(3,4,5,6) -178.6349 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 1.3288 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 1.4733 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -178.5629 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.882 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.0711 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.0838 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.9631 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.8993 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.2496 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.0648 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -179.7863 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0445 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.9794 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9972 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.0267 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0161 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9721 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.9599 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0039 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.0347 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.9169 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9908 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.0391 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.0068 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.8454 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9586 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.1065 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.8987 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 0.2498 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.0629 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -179.7886 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.8804 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.0735 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.0831 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.963 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0044 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.958 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.8482 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.1054 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.0363 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.9906 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.9171 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.0372 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.0165 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.9586 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.9708 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0043 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.0445 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.998 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.9803 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.0268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05791174 RMS(Int)= 0.01234448 Iteration 2 RMS(Cart)= 0.00355558 RMS(Int)= 0.01231320 Iteration 3 RMS(Cart)= 0.00002849 RMS(Int)= 0.01231320 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.01231320 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.01231320 Iteration 1 RMS(Cart)= 0.03103627 RMS(Int)= 0.00624766 Iteration 2 RMS(Cart)= 0.01583368 RMS(Int)= 0.00698151 Iteration 3 RMS(Cart)= 0.00804626 RMS(Int)= 0.00781816 Iteration 4 RMS(Cart)= 0.00407945 RMS(Int)= 0.00832524 Iteration 5 RMS(Cart)= 0.00206569 RMS(Int)= 0.00859901 Iteration 6 RMS(Cart)= 0.00104531 RMS(Int)= 0.00874143 Iteration 7 RMS(Cart)= 0.00052878 RMS(Int)= 0.00881441 Iteration 8 RMS(Cart)= 0.00026744 RMS(Int)= 0.00885156 Iteration 9 RMS(Cart)= 0.00013526 RMS(Int)= 0.00887040 Iteration 10 RMS(Cart)= 0.00006840 RMS(Int)= 0.00887994 Iteration 11 RMS(Cart)= 0.00003459 RMS(Int)= 0.00888477 Iteration 12 RMS(Cart)= 0.00001749 RMS(Int)= 0.00888722 Iteration 13 RMS(Cart)= 0.00000885 RMS(Int)= 0.00888845 Iteration 14 RMS(Cart)= 0.00000447 RMS(Int)= 0.00888908 Iteration 15 RMS(Cart)= 0.00000226 RMS(Int)= 0.00888940 Iteration 16 RMS(Cart)= 0.00000114 RMS(Int)= 0.00888956 Iteration 17 RMS(Cart)= 0.00000058 RMS(Int)= 0.00888964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232913 -0.678479 -0.165668 2 6 0 0.761681 0.189460 0.137304 3 6 0 1.967497 -0.190045 0.833715 4 6 0 2.727413 0.678126 1.543037 5 6 0 3.899354 0.377280 2.364386 6 6 0 4.536614 1.429939 3.050429 7 6 0 5.655195 1.202810 3.849354 8 6 0 6.168813 -0.087917 3.983230 9 6 0 5.550590 -1.146347 3.308731 10 6 0 4.433560 -0.919329 2.511485 11 1 0 3.972163 -1.756673 1.995473 12 1 0 5.943811 -2.155164 3.405371 13 1 0 7.041345 -0.269735 4.604880 14 1 0 6.126081 2.034723 4.367280 15 1 0 4.141807 2.438654 2.950845 16 1 0 2.450118 1.732540 1.509800 17 6 0 -1.530003 -0.377398 -0.770230 18 6 0 -1.924326 0.919353 -1.159032 19 6 0 -3.173091 1.146609 -1.728082 20 6 0 -4.066329 0.088281 -1.926825 21 6 0 -3.693759 -1.202578 -1.549230 22 6 0 -2.442765 -1.429945 -0.979662 23 1 0 -2.159259 -2.438763 -0.687766 24 1 0 -4.377742 -2.034409 -1.698507 25 1 0 -5.040822 0.270285 -2.371859 26 1 0 -3.453276 2.155534 -2.020044 27 1 0 -1.246796 1.756646 -1.016947 28 1 0 -0.065954 -1.732838 0.058468 29 1 0 0.601207 1.257554 -0.006823 30 1 0 2.172125 -1.258174 0.901391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354374 0.000000 3 C 2.465592 1.443262 0.000000 4 C 3.677443 2.465560 1.354375 0.000000 5 C 4.958976 3.852294 2.529206 1.462385 0.000000 6 C 6.126754 4.926988 3.760124 2.471976 1.408846 7 C 7.370853 6.225164 4.963188 3.763814 2.443277 8 C 7.651420 6.641172 5.251755 4.287727 2.826218 9 C 6.763081 5.897117 4.458562 3.796934 2.437171 10 C 5.385270 4.510970 3.070543 2.529959 1.410038 11 H 4.849299 4.188965 2.796907 2.771705 2.166830 12 H 7.285934 6.559878 5.127005 4.673439 3.417122 13 H 8.708618 7.720380 6.322339 5.374321 3.912869 14 H 8.267157 7.076332 5.893173 4.622515 3.423012 15 H 6.210262 4.939650 4.014962 2.661182 2.156845 16 H 3.977294 2.667519 2.094361 1.090773 2.160402 17 C 1.462390 2.529181 3.852304 4.958924 6.314529 18 C 2.529963 3.070482 4.510886 5.384983 6.828145 19 C 3.796937 4.458501 5.897041 6.762814 8.207292 20 C 4.287734 5.251718 6.641167 7.651326 9.052631 21 C 3.763825 4.963176 6.225229 7.370931 8.687216 22 C 2.471989 3.760128 4.927079 6.126885 7.393998 23 H 2.661201 4.014995 4.939813 6.210559 7.345238 24 H 4.622526 5.893171 7.076432 8.267327 9.530670 25 H 5.374329 6.322299 7.720372 8.708514 10.117817 26 H 4.673443 5.126934 6.559760 7.285547 8.743373 27 H 2.771726 2.796845 4.188823 4.848821 6.310224 28 H 1.090772 2.094379 2.667609 3.977385 5.049111 29 H 2.114051 1.089655 2.160740 2.694171 4.156355 30 H 2.694229 2.160747 1.089657 2.114075 2.792559 6 7 8 9 10 6 C 0.000000 7 C 1.393230 0.000000 8 C 2.416211 1.395601 0.000000 9 C 2.780668 2.412830 1.399079 0.000000 10 C 2.412497 2.790297 2.422475 1.391005 0.000000 11 H 3.403826 3.876597 3.400176 2.142096 1.086416 12 H 3.867706 3.399472 2.158254 1.087049 2.146434 13 H 3.402776 2.158847 1.086654 2.161203 3.406584 14 H 2.150874 1.087226 2.157526 3.401605 3.877502 15 H 1.087794 2.150574 3.399725 3.868460 3.399148 16 H 2.611240 4.003329 4.822926 4.597507 3.459744 17 C 7.393764 8.687040 9.052676 8.207558 6.828427 18 C 7.728131 9.089192 9.641388 8.949994 7.568101 19 C 9.074911 10.442681 11.018817 10.331009 8.950038 20 C 10.029144 11.362853 11.820234 11.019096 9.641679 21 C 9.789079 11.060449 11.363139 10.443225 9.089717 22 C 8.551743 9.789165 10.029488 9.075488 7.728692 23 H 8.589277 9.742289 9.833691 8.779755 7.483926 24 H 10.678008 11.912941 12.136754 11.154948 9.828860 25 H 11.066765 12.408781 12.890748 12.101816 10.725024 26 H 9.490760 10.877580 11.561011 10.971229 9.601651 27 H 7.078003 8.463161 9.132111 8.564071 7.202577 28 H 6.335505 7.464608 7.548632 6.515654 5.188903 29 H 4.986375 6.357349 6.980620 6.424020 5.076182 30 H 4.175539 5.184467 5.180806 4.149918 2.796660 11 12 13 14 15 11 H 0.000000 12 H 2.456420 0.000000 13 H 4.294166 2.489628 0.000000 14 H 4.963820 4.302749 2.490922 0.000000 15 H 4.306075 4.955500 4.298665 2.471192 0.000000 16 H 3.837591 5.559975 5.887953 4.665749 2.331742 17 C 6.310732 8.743797 10.117875 9.530369 7.344792 18 C 7.202819 9.601771 10.724731 9.828185 7.483137 19 C 8.564378 10.971415 12.101534 11.154227 8.778922 20 C 9.132668 11.561499 12.890762 12.136293 9.833078 21 C 8.463942 10.878339 12.409098 11.912786 9.741938 22 C 7.078806 9.491528 11.067138 10.677960 8.589036 23 H 6.727508 9.082617 10.833646 10.687021 8.759687 24 H 9.134744 11.515147 13.162154 12.793823 10.686791 25 H 10.218417 12.646001 13.962280 13.161647 10.832990 26 H 9.304132 11.675721 12.645497 11.514190 9.081584 27 H 6.975358 9.303976 10.217849 9.133813 6.726482 28 H 4.478721 6.891835 8.562956 8.432180 6.593363 29 H 4.945513 7.199523 8.066957 7.089499 4.762210 30 H 2.164637 4.615205 6.196946 6.203976 4.663308 16 17 18 19 20 16 H 0.000000 17 C 5.048934 0.000000 18 C 5.188419 1.410042 0.000000 19 C 6.515188 2.437174 1.390999 0.000000 20 C 7.548381 2.826220 2.422470 1.399082 0.000000 21 C 7.464570 2.443278 2.790293 2.412833 1.395601 22 C 6.335537 1.408848 2.412499 2.780673 2.416213 23 H 6.593589 2.156848 3.399151 3.868463 3.399726 24 H 8.432248 3.423011 3.877498 3.401608 2.157526 25 H 8.562689 3.912871 3.406580 2.161206 1.086654 26 H 6.891210 3.417127 2.146433 1.087048 2.158254 27 H 4.477968 2.166845 1.086413 2.142072 3.400159 28 H 4.521706 2.160416 3.459764 4.597530 4.822952 29 H 2.438078 2.792474 2.796477 4.149743 5.180685 30 H 3.064606 4.156420 5.076207 6.424052 6.980691 21 22 23 24 25 21 C 0.000000 22 C 1.393230 0.000000 23 H 2.150574 1.087793 0.000000 24 H 1.087226 2.150872 2.471188 0.000000 25 H 2.158847 3.402777 4.298664 2.490922 0.000000 26 H 3.399472 3.867710 4.955503 4.302749 2.489627 27 H 3.876591 3.403835 4.306089 4.963813 4.294146 28 H 4.003354 2.611262 2.331764 4.665772 5.887979 29 H 5.184400 4.175504 4.663327 6.203930 6.196820 30 H 6.357455 4.986490 4.762363 7.089624 8.067029 26 27 28 29 30 26 H 0.000000 27 H 2.456393 0.000000 28 H 5.559999 3.837629 0.000000 29 H 4.615003 2.164384 3.064606 0.000000 30 H 7.199536 4.945521 2.438200 3.101858 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4663378 0.1453489 0.1382417 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.7451149639 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005751 0.000950 -0.009965 Rot= 1.000000 -0.000091 0.000000 0.000151 Ang= -0.02 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) = -618.114849998 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002755118 -0.001087142 -0.004430710 2 6 -0.005340248 0.001572054 0.006036030 3 6 -0.002558261 -0.001565629 0.007644347 4 6 0.002459522 0.001084673 -0.004599821 5 6 0.000278273 0.000066264 0.000103310 6 6 -0.000151898 -0.000198925 -0.000089027 7 6 -0.000050632 -0.000016270 0.000018421 8 6 -0.000112592 -0.000180311 -0.000120086 9 6 0.000059352 0.000191152 0.000096763 10 6 0.000028479 0.000014407 0.000072872 11 1 0.000177257 0.000179835 0.000065705 12 1 0.000013504 0.000053568 0.000015800 13 1 -0.000066304 -0.000029457 -0.000065204 14 1 -0.000109916 -0.000178767 -0.000125175 15 1 -0.000000371 -0.000051722 -0.000032729 16 1 0.000377664 0.000073636 -0.000399315 17 6 -0.000232786 -0.000069786 -0.000191890 18 6 -0.000072702 -0.000014144 0.000009836 19 6 -0.000125677 -0.000198201 -0.000009534 20 6 0.000161618 0.000182378 0.000039439 21 6 0.000006539 0.000014365 0.000054103 22 6 0.000161664 0.000205690 0.000093868 23 1 0.000028707 0.000052174 -0.000014740 24 1 0.000163313 0.000178462 0.000032446 25 1 0.000089645 0.000029426 0.000025456 26 1 -0.000019744 -0.000053271 -0.000004142 27 1 -0.000142085 -0.000177265 -0.000121193 28 1 0.000158509 -0.000074504 -0.000529278 29 1 0.001478200 0.000119227 -0.001529219 30 1 0.000585850 -0.000121916 -0.002046334 ------------------------------------------------------------------- Cartesian Forces: Max 0.007644347 RMS 0.001498930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006324538 RMS 0.000793791 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 18 out of 31 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 0.00158 0.01568 0.01633 0.01738 Eigenvalues --- 0.01750 0.01755 0.01761 0.01764 0.01766 Eigenvalues --- 0.01790 0.01938 0.02021 0.02072 0.02207 Eigenvalues --- 0.02222 0.02353 0.02402 0.02414 0.02605 Eigenvalues --- 0.02642 0.02666 0.02699 0.02771 0.02854 Eigenvalues --- 0.03220 0.11641 0.11935 0.13233 0.14002 Eigenvalues --- 0.14632 0.15078 0.15833 0.15964 0.15972 Eigenvalues --- 0.15997 0.16002 0.16012 0.16037 0.16100 Eigenvalues --- 0.17126 0.18520 0.20471 0.21024 0.21867 Eigenvalues --- 0.21995 0.22155 0.22233 0.22910 0.23681 Eigenvalues --- 0.24414 0.26799 0.31778 0.32858 0.34122 Eigenvalues --- 0.34296 0.34792 0.34800 0.34811 0.34812 Eigenvalues --- 0.34816 0.34817 0.34821 0.34825 0.34827 Eigenvalues --- 0.34865 0.34947 0.35424 0.35841 0.36039 Eigenvalues --- 0.38280 0.38345 0.39835 0.40523 0.41722 Eigenvalues --- 0.41842 0.42116 0.43031 0.43622 0.44312 Eigenvalues --- 0.49412 0.60466 0.646521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.57783405D-04 EMin= 1.34167203D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05186534 RMS(Int)= 0.00072107 Iteration 2 RMS(Cart)= 0.00124661 RMS(Int)= 0.00006018 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00006018 Iteration 1 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000883 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000940 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000971 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000988 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55940 -0.00038 0.00000 -0.00162 -0.00162 2.55778 R2 2.76352 0.00005 0.00000 0.00010 0.00010 2.76362 R3 2.06126 -0.00001 0.00000 -0.00001 -0.00001 2.06125 R4 2.72737 0.00122 0.00000 0.00512 0.00512 2.73249 R5 2.05915 0.00010 0.00000 0.00020 0.00020 2.05935 R6 2.55940 -0.00037 0.00000 -0.00141 -0.00141 2.55799 R7 2.05915 0.00010 0.00000 0.00023 0.00023 2.05938 R8 2.76351 0.00005 0.00000 0.00114 0.00114 2.76464 R9 2.06126 -0.00001 0.00000 -0.00003 -0.00003 2.06123 R10 2.66233 -0.00047 0.00000 -0.00085 -0.00085 2.66148 R11 2.66459 -0.00007 0.00000 -0.00021 -0.00021 2.66437 R12 2.63282 -0.00014 0.00000 -0.00020 -0.00020 2.63262 R13 2.05563 -0.00004 0.00000 -0.00011 -0.00011 2.05552 R14 2.63730 -0.00009 0.00000 -0.00013 -0.00013 2.63717 R15 2.05456 -0.00024 0.00000 -0.00068 -0.00068 2.05388 R16 2.64388 -0.00044 0.00000 -0.00092 -0.00092 2.64295 R17 2.05348 -0.00009 0.00000 -0.00024 -0.00024 2.05324 R18 2.62862 -0.00016 0.00000 -0.00026 -0.00026 2.62836 R19 2.05422 -0.00004 0.00000 -0.00012 -0.00012 2.05411 R20 2.05303 -0.00025 0.00000 -0.00058 -0.00058 2.05244 R21 2.66459 -0.00007 0.00000 -0.00040 -0.00040 2.66419 R22 2.66234 -0.00048 0.00000 -0.00090 -0.00090 2.66144 R23 2.62861 -0.00014 0.00000 -0.00024 -0.00024 2.62837 R24 2.05302 -0.00024 0.00000 -0.00061 -0.00061 2.05241 R25 2.64388 -0.00045 0.00000 -0.00102 -0.00102 2.64287 R26 2.05422 -0.00004 0.00000 -0.00010 -0.00010 2.05413 R27 2.63730 -0.00010 0.00000 -0.00000 -0.00000 2.63730 R28 2.05348 -0.00009 0.00000 -0.00024 -0.00024 2.05324 R29 2.63282 -0.00014 0.00000 -0.00053 -0.00053 2.63229 R30 2.05456 -0.00024 0.00000 -0.00068 -0.00068 2.05388 R31 2.05563 -0.00004 0.00000 -0.00009 -0.00009 2.05554 A1 2.22924 -0.00010 0.00000 -0.00070 -0.00070 2.22854 A2 2.05000 0.00011 0.00000 0.00067 0.00067 2.05068 A3 2.00394 -0.00002 0.00000 0.00002 0.00002 2.00396 A4 2.15672 0.00056 0.00000 0.00305 0.00279 2.15951 A5 2.08337 0.00098 0.00000 0.00759 0.00734 2.09072 A6 2.03154 -0.00098 0.00000 -0.00458 -0.00486 2.02668 A7 2.15667 0.00059 0.00000 0.00392 0.00363 2.16031 A8 2.03155 -0.00100 0.00000 -0.00406 -0.00435 2.02719 A9 2.08341 0.00096 0.00000 0.00642 0.00615 2.08955 A10 2.22929 -0.00013 0.00000 -0.00183 -0.00183 2.22746 A11 2.04997 0.00013 0.00000 0.00158 0.00158 2.05155 A12 2.00392 -0.00000 0.00000 0.00025 0.00025 2.00418 A13 2.07405 -0.00013 0.00000 0.00004 0.00004 2.07409 A14 2.15481 0.00017 0.00000 -0.00008 -0.00008 2.15474 A15 2.05432 -0.00004 0.00000 0.00003 0.00003 2.05435 A16 2.11834 -0.00005 0.00000 -0.00029 -0.00029 2.11804 A17 2.07614 -0.00001 0.00000 -0.00012 -0.00012 2.07602 A18 2.08870 0.00006 0.00000 0.00041 0.00041 2.08912 A19 2.09585 0.00009 0.00000 0.00024 0.00024 2.09609 A20 2.08996 -0.00005 0.00000 0.00019 0.00019 2.09015 A21 2.09737 -0.00003 0.00000 -0.00043 -0.00043 2.09694 A22 2.08380 -0.00003 0.00000 0.00002 0.00002 2.08382 A23 2.10033 0.00006 0.00000 0.00023 0.00023 2.10056 A24 2.09905 -0.00003 0.00000 -0.00025 -0.00025 2.09880 A25 2.10330 -0.00005 0.00000 -0.00025 -0.00025 2.10305 A26 2.09367 -0.00001 0.00000 -0.00045 -0.00045 2.09322 A27 2.08621 0.00007 0.00000 0.00070 0.00070 2.08691 A28 2.11076 0.00009 0.00000 0.00025 0.00025 2.11101 A29 2.09242 -0.00001 0.00000 -0.00065 -0.00066 2.09176 A30 2.08000 -0.00008 0.00000 0.00039 0.00039 2.08039 A31 2.15481 0.00019 0.00000 0.00023 0.00023 2.15504 A32 2.07406 -0.00016 0.00000 -0.00033 -0.00033 2.07373 A33 2.05432 -0.00003 0.00000 0.00010 0.00010 2.05442 A34 2.11077 0.00008 0.00000 0.00017 0.00017 2.11094 A35 2.09244 -0.00000 0.00000 -0.00027 -0.00027 2.09217 A36 2.07997 -0.00008 0.00000 0.00009 0.00009 2.08006 A37 2.10330 -0.00005 0.00000 -0.00023 -0.00023 2.10307 A38 2.08622 0.00006 0.00000 0.00043 0.00043 2.08665 A39 2.09367 -0.00001 0.00000 -0.00020 -0.00020 2.09347 A40 2.08380 -0.00003 0.00000 -0.00001 -0.00001 2.08380 A41 2.09905 -0.00003 0.00000 -0.00026 -0.00026 2.09879 A42 2.10033 0.00006 0.00000 0.00027 0.00027 2.10060 A43 2.09585 0.00008 0.00000 0.00021 0.00021 2.09606 A44 2.09738 -0.00003 0.00000 -0.00023 -0.00023 2.09714 A45 2.08996 -0.00005 0.00000 0.00003 0.00003 2.08999 A46 2.11833 -0.00004 0.00000 -0.00025 -0.00025 2.11809 A47 2.07615 -0.00002 0.00000 -0.00030 -0.00030 2.07584 A48 2.08870 0.00006 0.00000 0.00055 0.00055 2.08925 D1 3.05081 0.00186 0.00000 0.01648 0.01659 3.06740 D2 0.07800 -0.00205 0.00000 -0.02705 -0.02716 0.05084 D3 -0.09278 0.00165 0.00000 0.01550 0.01561 -0.07717 D4 -3.06558 -0.00226 0.00000 -0.02804 -0.02814 -3.09372 D5 0.02232 -0.00002 0.00000 0.03261 0.03261 0.05493 D6 -3.11860 0.00001 0.00000 0.03319 0.03319 -3.08540 D7 -3.11732 0.00019 0.00000 0.03357 0.03357 -3.08375 D8 0.02495 0.00022 0.00000 0.03415 0.03415 0.05910 D9 -2.72271 -0.00632 0.00000 0.00000 0.00000 -2.72271 D10 0.25466 -0.00235 0.00000 0.04481 0.04476 0.29942 D11 0.25470 -0.00235 0.00000 0.04341 0.04334 0.29804 D12 -3.05111 0.00162 0.00000 0.08822 0.08810 -2.96301 D13 3.05082 0.00186 0.00000 0.01784 0.01794 3.06875 D14 -0.09270 0.00165 0.00000 0.01687 0.01697 -0.07573 D15 0.07805 -0.00205 0.00000 -0.02729 -0.02739 0.05066 D16 -3.06546 -0.00226 0.00000 -0.02827 -0.02836 -3.09382 D17 -3.11758 0.00000 0.00000 0.03299 0.03299 -3.08459 D18 0.02337 -0.00002 0.00000 0.03215 0.03216 0.05553 D19 0.02589 0.00021 0.00000 0.03394 0.03394 0.05983 D20 -3.11634 0.00019 0.00000 0.03310 0.03310 -3.08324 D21 3.13950 -0.00004 0.00000 -0.00357 -0.00357 3.13593 D22 -0.00125 -0.00003 0.00000 -0.00157 -0.00157 -0.00282 D23 -0.00150 -0.00001 0.00000 -0.00278 -0.00278 -0.00428 D24 3.14095 -0.00000 0.00000 -0.00079 -0.00079 3.14016 D25 -3.13982 0.00003 0.00000 0.00247 0.00247 -3.13735 D26 0.00443 0.00006 0.00000 0.00720 0.00720 0.01163 D27 0.00114 0.00000 0.00000 0.00164 0.00164 0.00278 D28 -3.13780 0.00004 0.00000 0.00638 0.00638 -3.13142 D29 0.00079 0.00001 0.00000 0.00167 0.00167 0.00246 D30 -3.14123 0.00000 0.00000 0.00069 0.00069 -3.14054 D31 3.14153 0.00000 0.00000 -0.00034 -0.00034 3.14119 D32 -0.00050 -0.00001 0.00000 -0.00132 -0.00132 -0.00182 D33 0.00030 -0.00000 0.00000 0.00065 0.00065 0.00095 D34 3.14107 -0.00001 0.00000 -0.00154 -0.00154 3.13952 D35 -3.14085 0.00001 0.00000 0.00163 0.00163 -3.13922 D36 -0.00009 -0.00000 0.00000 -0.00056 -0.00056 -0.00065 D37 -0.00065 -0.00001 0.00000 -0.00178 -0.00178 -0.00243 D38 3.14009 -0.00001 0.00000 -0.00298 -0.00298 3.13711 D39 -3.14142 0.00000 0.00000 0.00042 0.00042 -3.14100 D40 -0.00068 -0.00000 0.00000 -0.00079 -0.00079 -0.00146 D41 -0.00009 0.00001 0.00000 0.00060 0.00060 0.00052 D42 3.13887 -0.00003 0.00000 -0.00410 -0.00410 3.13477 D43 -3.14083 0.00001 0.00000 0.00180 0.00180 -3.13903 D44 -0.00188 -0.00002 0.00000 -0.00290 -0.00290 -0.00477 D45 -3.13981 0.00003 0.00000 0.00257 0.00257 -3.13724 D46 0.00437 0.00006 0.00000 0.00590 0.00590 0.01027 D47 0.00111 0.00000 0.00000 0.00200 0.00200 0.00311 D48 -3.13789 0.00004 0.00000 0.00532 0.00532 -3.13257 D49 3.13950 -0.00004 0.00000 -0.00268 -0.00268 3.13682 D50 -0.00128 -0.00003 0.00000 -0.00147 -0.00147 -0.00275 D51 -0.00146 -0.00001 0.00000 -0.00213 -0.00213 -0.00359 D52 3.14095 -0.00000 0.00000 -0.00093 -0.00093 3.14003 D53 -0.00009 0.00001 0.00000 -0.00066 -0.00066 -0.00075 D54 -3.14086 0.00001 0.00000 0.00055 0.00055 -3.14031 D55 3.13894 -0.00003 0.00000 -0.00397 -0.00397 3.13497 D56 -0.00184 -0.00002 0.00000 -0.00276 -0.00276 -0.00459 D57 -0.00063 -0.00001 0.00000 -0.00061 -0.00061 -0.00124 D58 -3.14143 0.00000 0.00000 0.00021 0.00021 -3.14121 D59 3.14014 -0.00001 0.00000 -0.00182 -0.00182 3.13831 D60 -0.00065 -0.00000 0.00000 -0.00100 -0.00100 -0.00166 D61 0.00029 -0.00000 0.00000 0.00048 0.00048 0.00077 D62 -3.14088 0.00001 0.00000 0.00061 0.00061 -3.14027 D63 3.14109 -0.00001 0.00000 -0.00034 -0.00034 3.14074 D64 -0.00009 -0.00000 0.00000 -0.00021 -0.00022 -0.00030 D65 0.00077 0.00001 0.00000 0.00092 0.00092 0.00170 D66 3.14154 0.00000 0.00000 -0.00029 -0.00029 3.14125 D67 -3.14124 0.00000 0.00000 0.00080 0.00080 -3.14044 D68 -0.00047 -0.00001 0.00000 -0.00042 -0.00042 -0.00089 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.199866 0.001800 NO RMS Displacement 0.052023 0.001200 NO Predicted change in Energy=-1.848394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249629 -0.676743 -0.140119 2 6 0 0.744516 0.190317 0.163014 3 6 0 1.952969 -0.186242 0.862069 4 6 0 2.713611 0.680649 1.570756 5 6 0 3.897842 0.378698 2.374963 6 6 0 4.512267 1.420209 3.096987 7 6 0 5.638105 1.190244 3.884638 8 6 0 6.183128 -0.091680 3.969089 9 6 0 5.589529 -1.138303 3.256154 10 6 0 4.464479 -0.908758 2.471239 11 1 0 4.024379 -1.735569 1.921400 12 1 0 6.009285 -2.139400 3.312289 13 1 0 7.062243 -0.275345 4.580614 14 1 0 6.090869 2.012990 4.431788 15 1 0 4.092604 2.421885 3.036152 16 1 0 2.429161 1.733491 1.551653 17 6 0 -1.538065 -0.377086 -0.763723 18 6 0 -1.906464 0.909156 -1.208120 19 6 0 -3.149176 1.136151 -1.790073 20 6 0 -4.061419 0.087807 -1.947280 21 6 0 -3.713900 -1.193074 -1.515689 22 6 0 -2.469034 -1.420163 -0.933413 23 1 0 -2.204883 -2.420948 -0.598991 24 1 0 -4.412823 -2.017114 -1.632901 25 1 0 -5.030985 0.269551 -2.402748 26 1 0 -3.409299 2.136742 -2.125808 27 1 0 -1.212112 1.737555 -1.102202 28 1 0 -0.090171 -1.729090 0.098452 29 1 0 0.607190 1.256153 -0.017843 30 1 0 2.178123 -1.252082 0.892156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353517 0.000000 3 C 2.469091 1.445971 0.000000 4 C 3.681087 2.469716 1.353630 0.000000 5 C 4.963982 3.856381 2.527952 1.462986 0.000000 6 C 6.127946 4.931205 3.758398 2.472144 1.408397 7 C 7.372227 6.228768 4.960934 3.763828 2.442589 8 C 7.655603 6.644112 5.249453 4.287895 2.825778 9 C 6.770781 5.899736 4.456751 3.797374 2.437128 10 C 5.394056 4.513756 3.069062 2.530340 1.409925 11 H 4.861905 4.190282 2.795235 2.771133 2.166070 12 H 7.296060 6.562263 5.125632 4.674086 3.417249 13 H 8.712630 7.723063 6.319826 5.374362 3.912301 14 H 8.266736 7.080117 5.890818 4.622392 3.422105 15 H 6.208477 4.944139 4.013353 2.660998 2.156319 16 H 3.980859 2.673524 2.094674 1.090758 2.161094 17 C 1.462444 2.528036 3.855767 4.964408 6.322313 18 C 2.529981 3.069924 4.514510 5.396245 6.841772 19 C 3.796881 4.457577 5.900378 6.773103 8.220811 20 C 4.287203 5.249844 6.643825 7.656963 9.061802 21 C 3.762972 4.960775 6.227427 7.372237 8.691735 22 C 2.471386 3.758019 4.929547 6.127323 7.397187 23 H 2.660044 4.012271 4.941290 6.206391 7.343411 24 H 4.621382 5.890349 7.078154 8.266039 9.532578 25 H 5.373670 6.320271 7.722849 8.714156 10.127309 26 H 4.673561 5.126545 6.563352 7.298960 8.760250 27 H 2.771428 2.796983 4.192505 4.865496 6.328412 28 H 1.090769 2.094038 2.671687 3.979411 5.052675 29 H 2.117825 1.089759 2.160063 2.700345 4.162192 30 H 2.700108 2.160414 1.089777 2.117238 2.795639 6 7 8 9 10 6 C 0.000000 7 C 1.393122 0.000000 8 C 2.416225 1.395532 0.000000 9 C 2.780613 2.412360 1.398591 0.000000 10 C 2.412039 2.789427 2.421761 1.390870 0.000000 11 H 3.402790 3.875410 3.399353 2.141959 1.086107 12 H 3.867588 3.398807 2.157491 1.086988 2.146688 13 H 3.402709 2.158820 1.086526 2.160504 3.405738 14 H 2.150597 1.086867 2.156905 3.400604 3.876275 15 H 1.087737 2.150684 3.399804 3.868348 3.398617 16 H 2.612573 4.004405 4.823641 4.597874 3.459716 17 C 7.398775 8.692594 9.060783 8.218361 6.839458 18 C 7.745659 9.106905 9.656431 8.961681 7.578351 19 C 9.091851 10.460477 11.034827 10.344201 8.961483 20 C 10.036335 11.371342 11.831584 11.032672 9.654397 21 C 9.786514 11.059102 11.368685 10.455968 9.102873 22 C 8.546954 9.785375 10.032911 9.086933 7.741240 23 H 8.575247 9.729137 9.831154 8.789777 7.496228 24 H 10.669782 11.905945 12.139347 11.167909 9.842708 25 H 11.074510 12.418067 12.902989 12.116127 10.738156 26 H 9.515368 10.903066 11.581377 10.985005 9.612715 27 H 7.106505 8.490795 9.151703 8.574855 7.210835 28 H 6.331804 7.461291 7.550975 6.525266 5.200759 29 H 4.997871 6.367402 6.985941 6.424654 5.075534 30 H 4.177398 5.185691 5.182096 4.152003 2.799786 11 12 13 14 15 11 H 0.000000 12 H 2.457132 0.000000 13 H 4.293284 2.488388 0.000000 14 H 4.962270 4.301428 2.490421 0.000000 15 H 4.304852 4.955324 4.298740 2.471448 0.000000 16 H 3.836120 5.560253 5.888589 4.667056 2.333381 17 C 6.324251 8.756832 10.126084 9.534486 7.346953 18 C 7.208562 9.611809 10.740121 9.848063 7.502734 19 C 8.572147 10.983657 12.118212 11.174025 8.797098 20 C 9.147214 11.577676 12.902757 12.143632 9.837205 21 C 8.484624 10.897028 12.415006 11.907343 9.732866 22 C 7.100272 9.509216 11.070698 10.669765 8.577522 23 H 6.754690 9.102194 10.831046 10.667149 8.736455 24 H 9.159623 11.536472 13.165055 12.780834 10.669913 25 H 10.233201 12.663027 13.975351 13.169894 10.837622 26 H 9.307753 11.686231 12.666786 11.544288 9.110746 27 H 6.973206 9.309515 10.237730 9.167030 6.762713 28 H 4.500301 6.906552 8.565056 8.425332 6.584549 29 H 4.938446 7.197374 8.072113 7.102306 4.778486 30 H 2.168356 4.617595 6.197853 6.204779 4.664761 16 17 18 19 20 16 H 0.000000 17 C 5.055134 0.000000 18 C 5.205143 1.409831 0.000000 19 C 6.530068 2.436998 1.390873 0.000000 20 C 7.555027 2.825641 2.421736 1.398545 0.000000 21 C 7.463950 2.442447 2.789407 2.412361 1.395599 22 C 6.333514 1.408372 2.411986 2.780504 2.416110 23 H 6.584755 2.156191 3.398483 3.868245 3.399774 24 H 8.427405 3.421900 3.876251 3.400674 2.157083 25 H 8.569374 3.912165 3.405710 2.160456 1.086527 26 H 6.911870 3.417034 2.146540 1.086998 2.157607 27 H 4.505755 2.166222 1.086089 2.141745 3.399173 28 H 4.521979 2.160477 3.459248 4.597135 4.822546 29 H 2.451682 2.797485 2.802788 4.155176 5.184947 30 H 3.067833 4.161442 5.076017 6.424805 6.984954 21 22 23 24 25 21 C 0.000000 22 C 1.392948 0.000000 23 H 2.150614 1.087743 0.000000 24 H 1.086864 2.150336 2.471244 0.000000 25 H 2.158903 3.402598 4.298741 2.490708 0.000000 26 H 3.398926 3.867490 4.955232 4.301689 2.488566 27 H 3.875371 3.402871 4.304877 4.962230 4.293047 28 H 4.003021 2.611355 2.331760 4.665390 5.887463 29 H 5.187877 4.179007 4.665465 6.206707 6.200820 30 H 6.365306 4.995700 4.774988 7.099418 8.071121 26 27 28 29 30 26 H 0.000000 27 H 2.456573 0.000000 28 H 5.559551 3.836398 0.000000 29 H 4.620729 2.171967 3.067819 0.000000 30 H 7.198021 4.940555 2.450032 3.096316 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4797651 0.1449855 0.1380826 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5752512101 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002437 0.000247 0.004036 Rot= 1.000000 -0.000039 0.000011 0.000001 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.115034365 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002693530 -0.001029859 -0.004352902 2 6 -0.002369276 0.002160057 0.004706428 3 6 -0.002651712 -0.002043765 0.004396014 4 6 0.002609541 0.000848424 -0.004398758 5 6 0.000042319 -0.000012103 0.000082637 6 6 -0.000141235 -0.000066312 -0.000037340 7 6 0.000053112 -0.000063984 -0.000012216 8 6 0.000019516 0.000052133 -0.000060373 9 6 0.000009610 -0.000012848 0.000056160 10 6 -0.000031447 0.000109881 -0.000134490 11 1 0.000033696 -0.000029011 0.000062010 12 1 -0.000046087 -0.000021927 -0.000011693 13 1 -0.000006294 -0.000003138 0.000021203 14 1 -0.000035415 0.000032744 -0.000002066 15 1 0.000020861 0.000007178 -0.000004825 16 1 -0.000025859 -0.000043728 -0.000022025 17 6 -0.000227206 0.000056494 -0.000141834 18 6 0.000049353 -0.000023467 0.000029812 19 6 -0.000023192 0.000026424 -0.000029604 20 6 -0.000018685 -0.000065920 0.000037513 21 6 -0.000138434 0.000102069 -0.000053529 22 6 0.000196068 0.000015194 0.000063283 23 1 -0.000026483 -0.000003696 -0.000010968 24 1 0.000008095 -0.000020956 -0.000004861 25 1 -0.000004532 -0.000008630 -0.000009401 26 1 0.000019494 -0.000000963 -0.000001222 27 1 -0.000005074 0.000007061 0.000003765 28 1 0.000010188 0.000035675 0.000021022 29 1 -0.000024575 0.000035870 -0.000115548 30 1 0.000010123 -0.000038898 -0.000076193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706428 RMS 0.001142083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005416277 RMS 0.000639697 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 18 out of 31 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= -1.84D-04 DEPred=-1.85D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.9424D+00 4.7610D-01 Trust test= 9.97D-01 RLast= 1.59D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00160 0.01566 0.01633 0.01702 Eigenvalues --- 0.01750 0.01753 0.01760 0.01764 0.01766 Eigenvalues --- 0.01777 0.01930 0.02019 0.02070 0.02207 Eigenvalues --- 0.02226 0.02351 0.02397 0.02414 0.02607 Eigenvalues --- 0.02639 0.02664 0.02709 0.02774 0.02843 Eigenvalues --- 0.03220 0.11718 0.11942 0.13229 0.14009 Eigenvalues --- 0.14679 0.15076 0.15833 0.15965 0.15973 Eigenvalues --- 0.15997 0.16002 0.16014 0.16044 0.16102 Eigenvalues --- 0.17161 0.18643 0.20504 0.21025 0.21864 Eigenvalues --- 0.21995 0.22154 0.22230 0.22912 0.23680 Eigenvalues --- 0.24411 0.26821 0.31781 0.32860 0.34136 Eigenvalues --- 0.34263 0.34791 0.34800 0.34811 0.34812 Eigenvalues --- 0.34816 0.34817 0.34821 0.34827 0.34827 Eigenvalues --- 0.34867 0.34936 0.35377 0.35826 0.35986 Eigenvalues --- 0.38279 0.38346 0.39831 0.40521 0.41716 Eigenvalues --- 0.41841 0.42088 0.43050 0.43623 0.44308 Eigenvalues --- 0.49415 0.60491 0.646551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.49631437D-06 EMin= 1.34625163D-03 Quartic linear search produced a step of 0.03189. Iteration 1 RMS(Cart)= 0.00318775 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Iteration 1 RMS(Cart)= 0.00000146 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 2.55778 -0.00028 -0.00005 -0.00049 -0.00054 2.55723 R2 2.76362 0.00022 0.00000 0.00089 0.00089 2.76451 R3 2.06125 -0.00003 -0.00000 -0.00011 -0.00011 2.06115 R4 2.73249 0.00015 0.00016 0.00050 0.00066 2.73315 R5 2.05935 0.00006 0.00001 0.00014 0.00015 2.05949 R6 2.55799 -0.00042 -0.00004 -0.00069 -0.00073 2.55726 R7 2.05938 0.00004 0.00001 0.00006 0.00007 2.05945 R8 2.76464 -0.00009 0.00004 -0.00021 -0.00018 2.76447 R9 2.06123 -0.00004 -0.00000 -0.00010 -0.00010 2.06113 R10 2.66148 -0.00013 -0.00003 -0.00032 -0.00035 2.66113 R11 2.66437 -0.00007 -0.00001 -0.00021 -0.00022 2.66416 R12 2.63262 -0.00001 -0.00001 0.00002 0.00001 2.63263 R13 2.05552 -0.00000 -0.00000 -0.00000 -0.00001 2.05552 R14 2.63717 -0.00003 -0.00000 -0.00011 -0.00012 2.63706 R15 2.05388 0.00001 -0.00002 0.00004 0.00001 2.05389 R16 2.64295 0.00001 -0.00003 0.00008 0.00005 2.64300 R17 2.05324 0.00001 -0.00001 0.00003 0.00002 2.05326 R18 2.62836 -0.00000 -0.00001 0.00002 0.00001 2.62838 R19 2.05411 0.00000 -0.00000 0.00001 0.00000 2.05411 R20 2.05244 -0.00002 -0.00002 -0.00004 -0.00005 2.05239 R21 2.66419 -0.00002 -0.00001 -0.00007 -0.00008 2.66411 R22 2.66144 -0.00006 -0.00003 -0.00019 -0.00022 2.66122 R23 2.62837 0.00004 -0.00001 0.00010 0.00009 2.62846 R24 2.05241 0.00000 -0.00002 0.00003 0.00001 2.05242 R25 2.64287 0.00004 -0.00003 0.00012 0.00008 2.64295 R26 2.05413 -0.00001 -0.00000 -0.00001 -0.00002 2.05411 R27 2.63730 -0.00006 -0.00000 -0.00016 -0.00016 2.63714 R28 2.05324 0.00001 -0.00001 0.00002 0.00002 2.05325 R29 2.63229 0.00013 -0.00002 0.00033 0.00032 2.63261 R30 2.05388 0.00001 -0.00002 0.00005 0.00003 2.05390 R31 2.05554 -0.00001 -0.00000 -0.00001 -0.00001 2.05552 A1 2.22854 -0.00007 -0.00002 -0.00050 -0.00052 2.22803 A2 2.05068 0.00001 0.00002 0.00024 0.00026 2.05094 A3 2.00396 0.00006 0.00000 0.00026 0.00026 2.00422 A4 2.15951 -0.00000 0.00009 -0.00030 -0.00022 2.15929 A5 2.09072 0.00026 0.00023 -0.00017 0.00005 2.09077 A6 2.02668 0.00003 -0.00015 0.00064 0.00047 2.02715 A7 2.16031 -0.00011 0.00012 -0.00128 -0.00117 2.15913 A8 2.02719 -0.00003 -0.00014 0.00031 0.00016 2.02735 A9 2.08955 0.00041 0.00020 0.00097 0.00116 2.09071 A10 2.22746 0.00010 -0.00006 0.00068 0.00062 2.22807 A11 2.05155 -0.00010 0.00005 -0.00060 -0.00055 2.05100 A12 2.00418 -0.00001 0.00001 -0.00007 -0.00007 2.00411 A13 2.07409 -0.00011 0.00000 -0.00035 -0.00035 2.07374 A14 2.15474 0.00007 -0.00000 0.00027 0.00027 2.15501 A15 2.05435 0.00004 0.00000 0.00008 0.00008 2.05444 A16 2.11804 0.00000 -0.00001 0.00005 0.00004 2.11808 A17 2.07602 0.00001 -0.00000 0.00012 0.00012 2.07614 A18 2.08912 -0.00002 0.00001 -0.00017 -0.00016 2.08896 A19 2.09609 0.00000 0.00001 -0.00001 -0.00000 2.09608 A20 2.09015 -0.00005 0.00001 -0.00041 -0.00040 2.08975 A21 2.09694 0.00005 -0.00001 0.00042 0.00040 2.09735 A22 2.08382 -0.00002 0.00000 -0.00009 -0.00009 2.08373 A23 2.10056 0.00001 0.00001 0.00014 0.00014 2.10071 A24 2.09880 0.00001 -0.00001 -0.00004 -0.00005 2.09875 A25 2.10305 -0.00001 -0.00001 0.00003 0.00002 2.10307 A26 2.09322 0.00005 -0.00001 0.00029 0.00027 2.09350 A27 2.08691 -0.00004 0.00002 -0.00032 -0.00029 2.08661 A28 2.11101 -0.00001 0.00001 -0.00006 -0.00005 2.11096 A29 2.09176 0.00007 -0.00002 0.00050 0.00047 2.09224 A30 2.08039 -0.00006 0.00001 -0.00043 -0.00041 2.07997 A31 2.15504 -0.00001 0.00001 -0.00011 -0.00010 2.15494 A32 2.07373 0.00000 -0.00001 0.00007 0.00006 2.07378 A33 2.05442 0.00001 0.00000 0.00004 0.00004 2.05447 A34 2.11094 0.00001 0.00001 0.00000 0.00001 2.11095 A35 2.09217 0.00000 -0.00001 0.00005 0.00004 2.09222 A36 2.08006 -0.00001 0.00000 -0.00005 -0.00005 2.08001 A37 2.10307 0.00000 -0.00001 0.00001 0.00000 2.10307 A38 2.08665 -0.00002 0.00001 -0.00013 -0.00011 2.08653 A39 2.09347 0.00002 -0.00001 0.00012 0.00011 2.09358 A40 2.08380 -0.00002 -0.00000 -0.00006 -0.00006 2.08374 A41 2.09879 0.00002 -0.00001 0.00002 0.00002 2.09880 A42 2.10060 -0.00000 0.00001 0.00003 0.00004 2.10064 A43 2.09606 0.00001 0.00001 0.00002 0.00003 2.09609 A44 2.09714 0.00001 -0.00001 0.00016 0.00015 2.09730 A45 2.08999 -0.00002 0.00000 -0.00019 -0.00018 2.08980 A46 2.11809 -0.00000 -0.00001 -0.00002 -0.00003 2.11806 A47 2.07584 0.00003 -0.00001 0.00027 0.00026 2.07611 A48 2.08925 -0.00003 0.00002 -0.00025 -0.00023 2.08902 D1 3.06740 0.00142 0.00053 0.00135 0.00188 3.06928 D2 0.05084 -0.00138 -0.00087 -0.00035 -0.00122 0.04962 D3 -0.07717 0.00142 0.00050 0.00122 0.00172 -0.07545 D4 -3.09372 -0.00138 -0.00090 -0.00048 -0.00138 -3.09511 D5 0.05493 -0.00000 0.00104 -0.00435 -0.00331 0.05162 D6 -3.08540 -0.00000 0.00106 -0.00428 -0.00322 -3.08863 D7 -3.08375 -0.00000 0.00107 -0.00423 -0.00316 -3.08691 D8 0.05910 0.00000 0.00109 -0.00416 -0.00307 0.05603 D9 -2.72271 -0.00542 0.00000 0.00000 0.00000 -2.72271 D10 0.29942 -0.00273 0.00143 0.00011 0.00154 0.30096 D11 0.29804 -0.00270 0.00138 0.00160 0.00298 0.30102 D12 -2.96301 -0.00001 0.00281 0.00171 0.00451 -2.95850 D13 3.06875 0.00137 0.00057 0.00000 0.00058 3.06933 D14 -0.07573 0.00137 0.00054 0.00019 0.00073 -0.07499 D15 0.05066 -0.00138 -0.00087 -0.00006 -0.00094 0.04972 D16 -3.09382 -0.00137 -0.00090 0.00013 -0.00078 -3.09461 D17 -3.08459 -0.00000 0.00105 -0.00205 -0.00100 -3.08559 D18 0.05553 0.00000 0.00103 -0.00176 -0.00073 0.05479 D19 0.05983 -0.00000 0.00108 -0.00223 -0.00115 0.05868 D20 -3.08324 -0.00000 0.00106 -0.00194 -0.00088 -3.08413 D21 3.13593 0.00001 -0.00011 0.00076 0.00065 3.13658 D22 -0.00282 -0.00000 -0.00005 -0.00001 -0.00006 -0.00288 D23 -0.00428 0.00001 -0.00009 0.00049 0.00040 -0.00388 D24 3.14016 -0.00001 -0.00003 -0.00028 -0.00031 3.13986 D25 -3.13735 0.00001 0.00008 0.00021 0.00029 -3.13706 D26 0.01163 -0.00003 0.00023 -0.00164 -0.00141 0.01021 D27 0.00278 0.00001 0.00005 0.00050 0.00055 0.00333 D28 -3.13142 -0.00002 0.00020 -0.00136 -0.00115 -3.13258 D29 0.00246 -0.00001 0.00005 -0.00068 -0.00062 0.00184 D30 -3.14054 -0.00000 0.00002 -0.00003 -0.00001 -3.14055 D31 3.14119 0.00000 -0.00001 0.00010 0.00009 3.14128 D32 -0.00182 0.00002 -0.00004 0.00075 0.00070 -0.00111 D33 0.00095 -0.00000 0.00002 -0.00013 -0.00011 0.00084 D34 3.13952 0.00002 -0.00005 0.00093 0.00088 3.14040 D35 -3.13922 -0.00002 0.00005 -0.00078 -0.00073 -3.13995 D36 -0.00065 0.00001 -0.00002 0.00028 0.00026 -0.00039 D37 -0.00243 0.00002 -0.00006 0.00112 0.00106 -0.00136 D38 3.13711 0.00002 -0.00010 0.00100 0.00091 3.13802 D39 -3.14100 -0.00000 0.00001 0.00006 0.00007 -3.14093 D40 -0.00146 -0.00000 -0.00003 -0.00006 -0.00008 -0.00155 D41 0.00052 -0.00003 0.00002 -0.00131 -0.00129 -0.00078 D42 3.13477 0.00001 -0.00013 0.00054 0.00040 3.13517 D43 -3.13903 -0.00003 0.00006 -0.00120 -0.00114 -3.14016 D44 -0.00477 0.00001 -0.00009 0.00065 0.00056 -0.00421 D45 -3.13724 0.00000 0.00008 -0.00028 -0.00019 -3.13743 D46 0.01027 0.00000 0.00019 -0.00059 -0.00040 0.00987 D47 0.00311 -0.00000 0.00006 -0.00034 -0.00028 0.00283 D48 -3.13257 -0.00000 0.00017 -0.00066 -0.00049 -3.13306 D49 3.13682 -0.00001 -0.00009 0.00006 -0.00002 3.13679 D50 -0.00275 -0.00000 -0.00005 -0.00013 -0.00017 -0.00292 D51 -0.00359 -0.00001 -0.00007 0.00013 0.00006 -0.00353 D52 3.14003 -0.00000 -0.00003 -0.00006 -0.00009 3.13994 D53 -0.00075 0.00001 -0.00002 0.00037 0.00035 -0.00040 D54 -3.14031 0.00001 0.00002 0.00029 0.00031 -3.14000 D55 3.13497 0.00001 -0.00013 0.00068 0.00056 3.13553 D56 -0.00459 0.00001 -0.00009 0.00061 0.00052 -0.00408 D57 -0.00124 -0.00001 -0.00002 -0.00017 -0.00019 -0.00143 D58 -3.14121 0.00000 0.00001 0.00016 0.00016 -3.14105 D59 3.13831 -0.00001 -0.00006 -0.00009 -0.00015 3.13816 D60 -0.00166 0.00000 -0.00003 0.00024 0.00020 -0.00145 D61 0.00077 0.00000 0.00002 -0.00005 -0.00003 0.00074 D62 -3.14027 0.00001 0.00002 0.00043 0.00045 -3.13982 D63 3.14074 -0.00001 -0.00001 -0.00038 -0.00039 3.14036 D64 -0.00030 0.00000 -0.00001 0.00011 0.00010 -0.00020 D65 0.00170 0.00001 0.00003 0.00007 0.00010 0.00180 D66 3.14125 0.00000 -0.00001 0.00026 0.00025 3.14150 D67 -3.14044 -0.00000 0.00003 -0.00041 -0.00039 -3.14083 D68 -0.00089 -0.00001 -0.00001 -0.00022 -0.00024 -0.00112 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.012031 0.001800 NO RMS Displacement 0.003188 0.001200 NO Predicted change in Energy=-1.432980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250978 -0.678314 -0.137599 2 6 0 0.743498 0.188060 0.165125 3 6 0 1.952370 -0.189580 0.863599 4 6 0 2.712698 0.677526 1.571621 5 6 0 3.897649 0.377201 2.375207 6 6 0 4.511591 1.420070 3.095318 7 6 0 5.638638 1.192343 3.881899 8 6 0 6.184874 -0.088910 3.967673 9 6 0 5.591112 -1.137146 3.257195 10 6 0 4.465526 -0.909508 2.472482 11 1 0 4.025431 -1.737891 1.925065 12 1 0 6.011041 -2.138090 3.314802 13 1 0 7.064451 -0.271150 4.578978 14 1 0 6.090730 2.016513 4.427474 15 1 0 4.091139 2.421349 3.033475 16 1 0 2.427021 1.729978 1.552504 17 6 0 -1.538982 -0.377440 -0.762615 18 6 0 -1.906747 0.909659 -1.204913 19 6 0 -3.148581 1.137802 -1.788403 20 6 0 -4.060705 0.089791 -1.948879 21 6 0 -3.713833 -1.191827 -1.519226 22 6 0 -2.469628 -1.420107 -0.935606 23 1 0 -2.206126 -2.421656 -0.602990 24 1 0 -4.412341 -2.015829 -1.639267 25 1 0 -5.029502 0.272387 -2.405662 26 1 0 -3.408001 2.139049 -2.122695 27 1 0 -1.212725 1.737952 -1.096006 28 1 0 -0.092771 -1.730553 0.102017 29 1 0 0.607675 1.253766 -0.018090 30 1 0 2.177811 -1.255444 0.892022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353229 0.000000 3 C 2.469008 1.446322 0.000000 4 C 3.680096 2.468918 1.353243 0.000000 5 C 4.963810 3.856022 2.527907 1.462893 0.000000 6 C 6.126747 4.929747 3.757813 2.471647 1.408212 7 C 7.371791 6.227791 4.960688 3.763449 2.442462 8 C 7.656425 6.644144 5.249715 4.287715 2.825704 9 C 6.772383 5.900545 4.457312 3.797297 2.437000 10 C 5.395496 4.514647 3.069650 2.530342 1.409810 11 H 4.864665 4.192584 2.796705 2.771720 2.166234 12 H 7.298144 6.563418 5.126197 4.673911 3.417009 13 H 8.713632 7.723174 6.320132 5.374192 3.912237 14 H 8.265546 7.078400 5.890168 4.621675 3.421805 15 H 6.206255 4.941833 4.012437 2.660458 2.156223 16 H 3.978442 2.671438 2.093941 1.090703 2.160925 17 C 1.462917 2.527886 3.856087 4.963708 6.322371 18 C 2.530294 3.069448 4.514405 5.394655 6.840452 19 C 3.797307 4.457193 5.900404 6.771722 8.219704 20 C 4.287744 5.249671 6.644182 7.656262 9.061774 21 C 3.763503 4.960739 6.228018 7.372117 8.692705 22 C 2.471737 3.757924 4.930051 6.127214 7.398245 23 H 2.660533 4.012593 4.942280 6.207148 7.345701 24 H 4.621785 5.890300 7.078776 8.266205 9.534072 25 H 5.374220 6.320094 7.723213 8.713471 10.127277 26 H 4.673856 5.125956 6.563082 7.297053 8.758296 27 H 2.771614 2.796324 4.192047 4.863094 6.325891 28 H 1.090711 2.093897 2.671554 3.978597 5.053065 29 H 2.117664 1.089837 2.160747 2.700066 4.161751 30 H 2.700410 2.160865 1.089815 2.117623 2.797000 6 7 8 9 10 6 C 0.000000 7 C 1.393127 0.000000 8 C 2.416174 1.395471 0.000000 9 C 2.780454 2.412267 1.398618 0.000000 10 C 2.411842 2.789342 2.421805 1.390878 0.000000 11 H 3.402728 3.875294 3.399203 2.141687 1.086078 12 H 3.867431 3.398833 2.157683 1.086990 2.146517 13 H 3.402729 2.158860 1.086536 2.160506 3.405766 14 H 2.150364 1.086874 2.157101 3.400697 3.876194 15 H 1.087734 2.150589 3.399684 3.868186 3.398454 16 H 2.611848 4.003700 4.823158 4.597592 3.459588 17 C 7.397576 8.692178 9.061834 8.220358 6.841277 18 C 7.742582 9.104307 9.655419 8.962015 7.578816 19 C 9.088930 10.458036 11.034067 10.344839 8.962212 20 C 10.034831 11.370614 11.832558 11.034771 9.656275 21 C 9.786400 11.060069 11.371319 10.459407 9.105786 22 C 8.547068 9.786584 10.035669 9.090390 7.744168 23 H 8.576949 9.732191 9.835728 8.794767 7.500403 24 H 10.670439 11.907889 12.142972 11.172131 9.846164 25 H 11.072959 12.417285 12.903960 12.118259 10.740052 26 H 9.511284 10.899224 11.579276 10.984567 9.612584 27 H 7.101834 8.486366 9.148921 8.573725 7.210110 28 H 6.331384 7.461895 7.552954 6.527925 5.203007 29 H 4.996151 6.365868 6.985287 6.424843 5.075994 30 H 4.178446 5.187326 5.184302 4.154355 2.801992 11 12 13 14 15 11 H 0.000000 12 H 2.456456 0.000000 13 H 4.293044 2.488630 0.000000 14 H 4.962163 4.301757 2.490881 0.000000 15 H 4.304900 4.955164 4.298688 2.470929 0.000000 16 H 3.836644 5.559932 5.888108 4.665867 2.332500 17 C 6.327492 8.759457 10.127339 9.533129 7.344507 18 C 7.210896 9.612906 10.739185 9.844214 7.498252 19 C 8.574725 10.985120 12.117538 11.170234 8.792699 20 C 9.150600 11.580582 12.903965 12.141737 9.834256 21 C 8.488671 10.901212 12.418017 11.907398 9.731378 22 C 7.104240 9.513318 11.073817 10.670179 8.576366 23 H 6.759505 9.107763 10.836100 10.669617 8.736940 24 H 9.163935 11.541432 13.169177 12.782004 10.669219 25 H 10.236613 12.666006 13.976564 13.167888 10.834590 26 H 9.309723 11.686687 12.664665 11.538874 9.105102 27 H 6.974714 9.309228 10.234920 9.161162 6.756524 28 H 4.503681 6.909746 8.567314 8.425305 6.583072 29 H 4.940336 7.197862 8.071453 7.099909 4.775963 30 H 2.171090 4.619803 6.200139 6.206130 4.665345 16 17 18 19 20 16 H 0.000000 17 C 5.052739 0.000000 18 C 5.201713 1.409787 0.000000 19 C 6.526843 2.437008 1.390922 0.000000 20 C 7.552516 2.825706 2.421819 1.398589 0.000000 21 C 7.462074 2.442470 2.789371 2.412288 1.395516 22 C 6.331738 1.408255 2.411881 2.780493 2.416204 23 H 6.583940 2.156242 3.398470 3.868226 3.399743 24 H 8.425874 3.421846 3.876228 3.400694 2.157114 25 H 8.566877 3.912238 3.405806 2.160513 1.086535 26 H 6.908104 3.416981 2.146506 1.086989 2.157706 27 H 4.501380 2.166212 1.086093 2.141760 3.399238 28 H 4.519794 2.161026 3.459666 4.597731 4.823311 29 H 2.450217 2.797014 2.801656 4.154145 5.184261 30 H 3.067749 4.162123 5.076260 6.425166 6.985662 21 22 23 24 25 21 C 0.000000 22 C 1.393115 0.000000 23 H 2.150616 1.087735 0.000000 24 H 1.086878 2.150385 2.471022 0.000000 25 H 2.158860 3.402728 4.298715 2.490820 0.000000 26 H 3.398888 3.867469 4.955203 4.301792 2.488727 27 H 3.875340 3.402774 4.304910 4.962212 4.293119 28 H 4.003841 2.611990 2.332580 4.666063 5.888254 29 H 5.187462 4.178664 4.665652 6.206370 6.200111 30 H 6.366289 4.996602 4.776402 7.100402 8.071825 26 27 28 29 30 26 H 0.000000 27 H 2.456462 0.000000 28 H 5.560028 3.836676 0.000000 29 H 4.619388 2.170299 3.067769 0.000000 30 H 7.198083 4.940487 2.450587 3.096734 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4815423 0.1449786 0.1380671 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5820977341 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000085 -0.000107 0.000292 Rot= 1.000000 0.000015 -0.000020 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) = -618.115035791 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002273604 -0.001006254 -0.004506341 2 6 -0.002059572 0.002116942 0.004631522 3 6 -0.002967912 -0.002076910 0.004108498 4 6 0.002760418 0.000982424 -0.004222861 5 6 0.000014600 -0.000004654 -0.000008535 6 6 -0.000019224 0.000021694 -0.000003791 7 6 0.000007044 0.000000418 0.000011145 8 6 0.000002104 -0.000022613 -0.000002224 9 6 0.000036532 0.000007188 0.000000502 10 6 -0.000043266 0.000002645 0.000001019 11 1 -0.000001837 -0.000007734 0.000000689 12 1 -0.000009860 -0.000003639 -0.000006967 13 1 -0.000001285 0.000010249 0.000006482 14 1 0.000005486 0.000003080 0.000000580 15 1 0.000002795 0.000000530 0.000000873 16 1 -0.000010883 0.000001363 -0.000003422 17 6 -0.000007598 -0.000020721 0.000004646 18 6 0.000004456 -0.000001272 -0.000003252 19 6 0.000011165 0.000005330 -0.000001064 20 6 0.000000607 -0.000015649 0.000002257 21 6 -0.000019107 0.000021649 -0.000019189 22 6 0.000047135 0.000003261 0.000015560 23 1 -0.000008007 0.000000757 0.000001681 24 1 -0.000001752 -0.000001943 0.000005598 25 1 -0.000003709 -0.000005489 0.000002999 26 1 0.000003055 0.000002104 0.000003028 27 1 -0.000011635 0.000004597 -0.000005085 28 1 -0.000002725 0.000001214 0.000000923 29 1 -0.000004192 -0.000017539 -0.000007756 30 1 0.000003565 -0.000001026 -0.000007515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631522 RMS 0.001120981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005380243 RMS 0.000632610 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 18 out of 31 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= -1.43D-06 DEPred=-1.43D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.9424D+00 3.1540D-02 Trust test= 9.95D-01 RLast= 1.05D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00134 0.00164 0.01548 0.01632 0.01643 Eigenvalues --- 0.01750 0.01753 0.01760 0.01764 0.01766 Eigenvalues --- 0.01791 0.01938 0.02029 0.02071 0.02204 Eigenvalues --- 0.02246 0.02350 0.02399 0.02416 0.02605 Eigenvalues --- 0.02649 0.02671 0.02705 0.02773 0.02852 Eigenvalues --- 0.03214 0.11717 0.12026 0.13319 0.13878 Eigenvalues --- 0.14540 0.15154 0.15798 0.15968 0.15976 Eigenvalues --- 0.15998 0.16002 0.16022 0.16040 0.16104 Eigenvalues --- 0.17379 0.18375 0.20722 0.21098 0.21860 Eigenvalues --- 0.21995 0.22163 0.22278 0.22865 0.23677 Eigenvalues --- 0.24391 0.27486 0.31869 0.32872 0.33743 Eigenvalues --- 0.34198 0.34789 0.34799 0.34809 0.34813 Eigenvalues --- 0.34815 0.34818 0.34820 0.34822 0.34828 Eigenvalues --- 0.34866 0.34948 0.35151 0.35702 0.35975 Eigenvalues --- 0.38283 0.38391 0.39821 0.40473 0.41563 Eigenvalues --- 0.41820 0.42193 0.42996 0.43677 0.44325 Eigenvalues --- 0.49423 0.59651 0.645671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.23172236D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76936 0.23064 Iteration 1 RMS(Cart)= 0.00255287 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 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 2.55723 -0.00002 0.00013 -0.00023 -0.00010 2.55713 R2 2.76451 -0.00002 -0.00021 0.00019 -0.00001 2.76450 R3 2.06115 -0.00000 0.00003 -0.00003 -0.00001 2.06114 R4 2.73315 0.00004 -0.00015 0.00033 0.00018 2.73333 R5 2.05949 -0.00002 -0.00003 0.00001 -0.00002 2.05947 R6 2.55726 -0.00003 0.00017 -0.00031 -0.00014 2.55712 R7 2.05945 0.00000 -0.00002 0.00005 0.00003 2.05948 R8 2.76447 -0.00001 0.00004 -0.00003 0.00001 2.76447 R9 2.06113 0.00000 0.00002 -0.00003 -0.00000 2.06113 R10 2.66113 0.00001 0.00008 -0.00008 -0.00000 2.66113 R11 2.66416 -0.00001 0.00005 -0.00011 -0.00006 2.66410 R12 2.63263 0.00002 -0.00000 0.00005 0.00005 2.63268 R13 2.05552 -0.00000 0.00000 -0.00001 -0.00001 2.05551 R14 2.63706 0.00001 0.00003 0.00000 0.00003 2.63709 R15 2.05389 0.00000 -0.00000 0.00002 0.00001 2.05391 R16 2.64300 0.00000 -0.00001 -0.00000 -0.00001 2.64299 R17 2.05326 0.00000 -0.00000 0.00001 0.00000 2.05326 R18 2.62838 0.00002 -0.00000 0.00006 0.00006 2.62844 R19 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R20 2.05239 0.00001 0.00001 0.00000 0.00001 2.05241 R21 2.66411 0.00001 0.00002 -0.00002 -0.00000 2.66411 R22 2.66122 -0.00002 0.00005 -0.00012 -0.00007 2.66115 R23 2.62846 -0.00001 -0.00002 0.00001 -0.00001 2.62845 R24 2.05242 -0.00000 -0.00000 -0.00001 -0.00001 2.05241 R25 2.64295 0.00001 -0.00002 0.00005 0.00003 2.64298 R26 2.05411 0.00000 0.00000 -0.00001 -0.00000 2.05411 R27 2.63714 -0.00002 0.00004 -0.00010 -0.00006 2.63708 R28 2.05325 0.00000 -0.00000 0.00001 0.00000 2.05326 R29 2.63261 0.00002 -0.00007 0.00013 0.00006 2.63267 R30 2.05390 0.00000 -0.00001 0.00001 0.00001 2.05391 R31 2.05552 -0.00000 0.00000 -0.00001 -0.00001 2.05551 A1 2.22803 0.00004 0.00012 0.00015 0.00027 2.22830 A2 2.05094 -0.00002 -0.00006 -0.00008 -0.00014 2.05080 A3 2.00422 -0.00002 -0.00006 -0.00008 -0.00014 2.00408 A4 2.15929 0.00006 0.00005 -0.00025 -0.00020 2.15909 A5 2.09077 0.00027 -0.00001 0.00010 0.00009 2.09086 A6 2.02715 -0.00006 -0.00011 0.00026 0.00015 2.02730 A7 2.15913 0.00010 0.00027 -0.00012 0.00015 2.15928 A8 2.02735 -0.00010 -0.00004 -0.00004 -0.00008 2.02728 A9 2.09071 0.00026 -0.00027 0.00025 -0.00002 2.09069 A10 2.22807 -0.00001 -0.00014 -0.00000 -0.00014 2.22793 A11 2.05100 -0.00001 0.00013 -0.00015 -0.00002 2.05097 A12 2.00411 0.00001 0.00002 0.00015 0.00017 2.00428 A13 2.07374 0.00001 0.00008 0.00001 0.00009 2.07383 A14 2.15501 -0.00002 -0.00006 -0.00011 -0.00017 2.15484 A15 2.05444 0.00001 -0.00002 0.00010 0.00008 2.05452 A16 2.11808 -0.00001 -0.00001 -0.00007 -0.00008 2.11801 A17 2.07614 0.00001 -0.00003 0.00009 0.00006 2.07620 A18 2.08896 0.00000 0.00004 -0.00002 0.00002 2.08898 A19 2.09608 0.00000 0.00000 0.00002 0.00002 2.09611 A20 2.08975 0.00000 0.00009 -0.00010 -0.00001 2.08974 A21 2.09735 -0.00000 -0.00009 0.00008 -0.00001 2.09733 A22 2.08373 0.00000 0.00002 -0.00001 0.00001 2.08374 A23 2.10071 -0.00001 -0.00003 -0.00006 -0.00009 2.10061 A24 2.09875 0.00001 0.00001 0.00007 0.00009 2.09883 A25 2.10307 0.00000 -0.00000 -0.00001 -0.00002 2.10306 A26 2.09350 0.00001 -0.00006 0.00018 0.00012 2.09362 A27 2.08661 -0.00001 0.00007 -0.00017 -0.00010 2.08651 A28 2.11096 -0.00000 0.00001 -0.00003 -0.00002 2.11094 A29 2.09224 0.00000 -0.00011 0.00012 0.00001 2.09225 A30 2.07997 -0.00000 0.00010 -0.00009 0.00001 2.07998 A31 2.15494 0.00002 0.00002 0.00011 0.00014 2.15507 A32 2.07378 -0.00003 -0.00001 -0.00014 -0.00015 2.07363 A33 2.05447 0.00000 -0.00001 0.00002 0.00001 2.05448 A34 2.11095 -0.00000 -0.00000 -0.00000 -0.00001 2.11094 A35 2.09222 0.00001 -0.00001 0.00013 0.00012 2.09234 A36 2.08001 -0.00001 0.00001 -0.00013 -0.00011 2.07989 A37 2.10307 -0.00000 -0.00000 0.00000 0.00000 2.10308 A38 2.08653 -0.00000 0.00003 -0.00007 -0.00005 2.08648 A39 2.09358 0.00000 -0.00003 0.00007 0.00004 2.09362 A40 2.08374 -0.00000 0.00001 -0.00003 -0.00001 2.08373 A41 2.09880 0.00001 -0.00000 0.00007 0.00007 2.09887 A42 2.10064 -0.00001 -0.00001 -0.00004 -0.00005 2.10059 A43 2.09609 0.00000 -0.00001 0.00002 0.00001 2.09610 A44 2.09730 0.00000 -0.00004 0.00005 0.00001 2.09731 A45 2.08980 -0.00000 0.00004 -0.00006 -0.00002 2.08978 A46 2.11806 -0.00000 0.00001 -0.00002 -0.00001 2.11805 A47 2.07611 0.00001 -0.00006 0.00011 0.00005 2.07616 A48 2.08902 -0.00001 0.00005 -0.00010 -0.00004 2.08898 D1 3.06928 0.00136 -0.00043 0.00075 0.00032 3.06959 D2 0.04962 -0.00136 0.00028 -0.00037 -0.00009 0.04953 D3 -0.07545 0.00137 -0.00040 0.00129 0.00089 -0.07455 D4 -3.09511 -0.00136 0.00032 0.00017 0.00049 -3.09461 D5 0.05162 0.00001 0.00076 0.00333 0.00410 0.05571 D6 -3.08863 0.00001 0.00074 0.00329 0.00403 -3.08460 D7 -3.08691 0.00000 0.00073 0.00280 0.00353 -3.08338 D8 0.05603 0.00000 0.00071 0.00276 0.00347 0.05949 D9 -2.72271 -0.00538 -0.00000 0.00000 -0.00000 -2.72271 D10 0.30096 -0.00273 -0.00035 0.00088 0.00053 0.30148 D11 0.30102 -0.00273 -0.00069 0.00107 0.00038 0.30140 D12 -2.95850 -0.00008 -0.00104 0.00195 0.00091 -2.95759 D13 3.06933 0.00136 -0.00013 0.00029 0.00015 3.06949 D14 -0.07499 0.00136 -0.00017 0.00002 -0.00015 -0.07515 D15 0.04972 -0.00136 0.00022 -0.00061 -0.00039 0.04933 D16 -3.09461 -0.00136 0.00018 -0.00088 -0.00070 -3.09530 D17 -3.08559 -0.00000 0.00023 -0.00408 -0.00385 -3.08944 D18 0.05479 -0.00000 0.00017 -0.00412 -0.00395 0.05084 D19 0.05868 -0.00000 0.00026 -0.00382 -0.00355 0.05512 D20 -3.08413 -0.00000 0.00020 -0.00386 -0.00365 -3.08778 D21 3.13658 0.00000 -0.00015 0.00046 0.00031 3.13688 D22 -0.00288 0.00000 0.00001 0.00008 0.00009 -0.00279 D23 -0.00388 0.00000 -0.00009 0.00049 0.00040 -0.00348 D24 3.13986 0.00000 0.00007 0.00012 0.00019 3.14004 D25 -3.13706 -0.00001 -0.00007 -0.00048 -0.00055 -3.13761 D26 0.01021 -0.00000 0.00033 -0.00097 -0.00064 0.00957 D27 0.00333 -0.00001 -0.00013 -0.00052 -0.00064 0.00269 D28 -3.13258 -0.00000 0.00027 -0.00101 -0.00074 -3.13332 D29 0.00184 0.00000 0.00014 -0.00017 -0.00003 0.00182 D30 -3.14055 -0.00000 0.00000 -0.00014 -0.00014 -3.14069 D31 3.14128 0.00000 -0.00002 0.00021 0.00019 3.14147 D32 -0.00111 0.00000 -0.00016 0.00024 0.00008 -0.00103 D33 0.00084 -0.00000 0.00003 -0.00014 -0.00012 0.00072 D34 3.14040 -0.00000 -0.00020 0.00028 0.00008 3.14048 D35 -3.13995 0.00000 0.00017 -0.00018 -0.00001 -3.13996 D36 -0.00039 0.00000 -0.00006 0.00025 0.00019 -0.00020 D37 -0.00136 -0.00000 -0.00025 0.00012 -0.00013 -0.00149 D38 3.13802 0.00000 -0.00021 0.00055 0.00034 3.13836 D39 -3.14093 -0.00000 -0.00002 -0.00031 -0.00032 -3.14125 D40 -0.00155 0.00000 0.00002 0.00013 0.00015 -0.00140 D41 -0.00078 0.00001 0.00030 0.00022 0.00052 -0.00026 D42 3.13517 0.00000 -0.00009 0.00071 0.00061 3.13579 D43 -3.14016 0.00000 0.00026 -0.00021 0.00005 -3.14011 D44 -0.00421 -0.00000 -0.00013 0.00027 0.00015 -0.00407 D45 -3.13743 0.00000 0.00004 0.00026 0.00031 -3.13713 D46 0.00987 0.00000 0.00009 0.00036 0.00045 0.01032 D47 0.00283 0.00000 0.00006 0.00031 0.00037 0.00320 D48 -3.13306 -0.00000 0.00011 0.00040 0.00052 -3.13254 D49 3.13679 -0.00000 0.00001 -0.00033 -0.00032 3.13647 D50 -0.00292 0.00000 0.00004 -0.00002 0.00002 -0.00290 D51 -0.00353 -0.00000 -0.00001 -0.00037 -0.00038 -0.00392 D52 3.13994 0.00000 0.00002 -0.00006 -0.00004 3.13990 D53 -0.00040 0.00000 -0.00008 -0.00004 -0.00012 -0.00052 D54 -3.14000 -0.00000 -0.00007 -0.00002 -0.00009 -3.14009 D55 3.13553 0.00000 -0.00013 -0.00013 -0.00026 3.13527 D56 -0.00408 -0.00000 -0.00012 -0.00011 -0.00023 -0.00431 D57 -0.00143 -0.00000 0.00004 -0.00018 -0.00014 -0.00157 D58 -3.14105 -0.00000 -0.00004 -0.00003 -0.00007 -3.14112 D59 3.13816 0.00000 0.00003 -0.00020 -0.00016 3.13800 D60 -0.00145 -0.00000 -0.00005 -0.00005 -0.00010 -0.00155 D61 0.00074 0.00000 0.00001 0.00012 0.00012 0.00087 D62 -3.13982 -0.00000 -0.00010 0.00007 -0.00004 -3.13986 D63 3.14036 0.00000 0.00009 -0.00003 0.00006 3.14042 D64 -0.00020 -0.00000 -0.00002 -0.00008 -0.00010 -0.00030 D65 0.00180 0.00000 -0.00002 0.00016 0.00014 0.00194 D66 3.14150 -0.00000 -0.00006 -0.00015 -0.00021 3.14129 D67 -3.14083 0.00000 0.00009 0.00021 0.00030 -3.14052 D68 -0.00112 0.00000 0.00005 -0.00010 -0.00005 -0.00117 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009772 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-1.546015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249891 -0.676804 -0.139169 2 6 0 0.743083 0.190384 0.165901 3 6 0 1.952510 -0.187382 0.863539 4 6 0 2.711552 0.678731 1.574013 5 6 0 3.896928 0.377597 2.376677 6 6 0 4.512365 1.420014 3.096161 7 6 0 5.640106 1.191369 3.881525 8 6 0 6.185471 -0.090315 3.966664 9 6 0 5.590076 -1.138105 3.256909 10 6 0 4.463619 -0.909625 2.473633 11 1 0 4.021887 -1.737789 1.927191 12 1 0 6.009031 -2.139472 3.314208 13 1 0 7.065529 -0.273163 4.577100 14 1 0 6.093485 2.015193 4.426570 15 1 0 4.092718 2.421650 3.034672 16 1 0 2.424511 1.730858 1.557675 17 6 0 -1.538289 -0.376864 -0.763807 18 6 0 -1.906596 0.909547 -1.207642 19 6 0 -3.148982 1.136698 -1.790334 20 6 0 -4.061086 0.088314 -1.948589 21 6 0 -3.713553 -1.192665 -1.517668 22 6 0 -2.468759 -1.419961 -0.934843 23 1 0 -2.204865 -2.421014 -0.601065 24 1 0 -4.412030 -2.016954 -1.635935 25 1 0 -5.030363 0.270081 -2.404689 26 1 0 -3.408807 2.137460 -2.125754 27 1 0 -1.212607 1.738122 -1.100746 28 1 0 -0.090173 -1.729244 0.098529 29 1 0 0.605739 1.256305 -0.014838 30 1 0 2.179729 -1.252967 0.888615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353174 0.000000 3 C 2.468912 1.446416 0.000000 4 C 3.680029 2.469035 1.353170 0.000000 5 C 4.963602 3.856075 2.527756 1.462897 0.000000 6 C 6.127242 4.930101 3.757816 2.471712 1.408210 7 C 7.372117 6.228055 4.960601 3.763487 2.442430 8 C 7.656091 6.644109 5.249454 4.287695 2.825674 9 C 6.771363 5.900216 4.456903 3.797226 2.436988 10 C 5.394267 4.514204 3.069154 2.530203 1.409780 11 H 4.862471 4.191724 2.795969 2.771513 2.166221 12 H 7.296528 6.562795 5.125603 4.673748 3.416955 13 H 8.713294 7.723139 6.319878 5.374174 3.912210 14 H 8.266271 7.078843 5.890178 4.621762 3.421790 15 H 6.207410 4.942514 4.012649 2.660622 2.156257 16 H 3.978510 2.671571 2.093861 1.090702 2.161040 17 C 1.462910 2.528000 3.856142 4.963953 6.322455 18 C 2.530379 3.069953 4.515057 5.396126 6.841871 19 C 3.797349 4.457638 5.900970 6.773066 8.221013 20 C 4.287728 5.249907 6.644351 7.656758 9.062097 21 C 3.763419 4.960729 6.227761 7.371742 8.692011 22 C 2.471589 3.757762 4.929609 6.126540 7.397252 23 H 2.660365 4.012236 4.941451 6.205686 7.343776 24 H 4.621657 5.890174 7.078282 8.265344 9.532770 25 H 5.374205 6.320361 7.723412 8.714029 10.127662 26 H 4.673901 5.126498 6.563877 7.298970 8.760295 27 H 2.771880 2.797250 4.193321 4.865765 6.328574 28 H 1.090706 2.093759 2.671167 3.978073 5.052298 29 H 2.117657 1.089824 2.160919 2.700461 4.162138 30 H 2.700252 2.160910 1.089830 2.117561 2.796755 6 7 8 9 10 6 C 0.000000 7 C 1.393153 0.000000 8 C 2.416228 1.395488 0.000000 9 C 2.780517 2.412280 1.398610 0.000000 10 C 2.411874 2.789347 2.421814 1.390909 0.000000 11 H 3.402761 3.875309 3.399223 2.141726 1.086086 12 H 3.867493 3.398890 2.157747 1.086988 2.146483 13 H 3.402745 2.158821 1.086539 2.160553 3.405817 14 H 2.150387 1.086882 2.157114 3.400707 3.876207 15 H 1.087731 2.150619 3.399734 3.868245 3.398488 16 H 2.612029 4.003921 4.823352 4.597733 3.459638 17 C 7.398550 8.692975 9.061785 8.219442 6.840157 18 C 7.745086 9.106687 9.656848 8.962432 7.578972 19 C 9.091443 10.460451 11.035425 10.345072 8.962173 20 C 10.036284 11.371899 11.832754 11.033868 9.655181 21 C 9.786686 11.060101 11.370301 10.457393 9.103666 22 C 8.546961 9.786222 10.034362 9.088182 7.741835 23 H 8.575789 9.730699 9.833313 8.791526 7.497116 24 H 10.670066 11.907189 12.141173 11.169352 9.843367 25 H 11.074536 12.418702 12.904222 12.117359 10.738967 26 H 9.514625 10.902537 11.581482 10.985549 9.613230 27 H 7.105668 8.490091 9.151688 8.575449 7.211539 28 H 6.331428 7.461712 7.551972 6.526105 5.200954 29 H 4.996683 6.366374 6.985639 6.425040 5.076119 30 H 4.178430 5.187147 5.183832 4.153610 2.801128 11 12 13 14 15 11 H 0.000000 12 H 2.456402 0.000000 13 H 4.293123 2.488814 0.000000 14 H 4.962186 4.301828 2.490803 0.000000 15 H 4.304935 4.955222 4.298686 2.470963 0.000000 16 H 3.836622 5.560005 5.888300 4.666131 2.332730 17 C 6.325278 8.757799 10.127276 9.534460 7.346316 18 C 7.209887 9.612534 10.740627 9.847238 7.501696 19 C 8.573449 10.984482 12.118917 11.173399 8.796249 20 C 9.148266 11.578745 12.904140 12.143757 9.836761 21 C 8.485354 10.898262 12.416935 11.908077 9.732673 22 C 7.100756 9.510261 11.072457 10.670382 8.577179 23 H 6.755095 9.103666 10.833599 10.668630 8.736677 24 H 9.159954 11.537654 13.167269 12.781941 10.669888 25 H 10.234254 12.664121 13.976805 13.170099 10.837273 26 H 9.309089 11.686788 12.666928 11.543026 9.109535 27 H 6.974976 9.310189 10.237711 9.165532 6.761314 28 H 4.500346 6.907183 8.566321 8.425579 6.583877 29 H 4.940258 7.197876 8.071806 7.100519 4.776668 30 H 2.169617 4.618761 6.199676 6.206084 4.665608 16 17 18 19 20 16 H 0.000000 17 C 5.053272 0.000000 18 C 5.203846 1.409785 0.000000 19 C 6.528860 2.436998 1.390917 0.000000 20 C 7.553463 2.825704 2.421829 1.398602 0.000000 21 C 7.461940 2.442460 2.789356 2.412264 1.395485 22 C 6.331224 1.408218 2.411857 2.780480 2.416211 23 H 6.582501 2.156237 3.398461 3.868208 3.399721 24 H 8.425173 3.421826 3.876215 3.400684 2.157097 25 H 8.567925 3.912238 3.405842 2.160567 1.086537 26 H 6.910902 3.416952 2.146471 1.086987 2.157744 27 H 4.505095 2.166278 1.086086 2.141679 3.399197 28 H 4.519408 2.160924 3.459580 4.597579 4.823106 29 H 2.450699 2.797330 2.802650 4.155072 5.184868 30 H 3.067698 4.161936 5.076299 6.425140 6.985452 21 22 23 24 25 21 C 0.000000 22 C 1.393147 0.000000 23 H 2.150614 1.087729 0.000000 24 H 1.086881 2.150403 2.470991 0.000000 25 H 2.158800 3.402720 4.298661 2.490752 0.000000 26 H 3.398878 3.867454 4.955183 4.301806 2.488846 27 H 3.875315 3.402782 4.304959 4.962190 4.293096 28 H 4.003609 2.611739 2.332359 4.665789 5.888028 29 H 5.187700 4.178678 4.665387 6.206464 6.200780 30 H 6.365894 4.996131 4.775788 7.099882 8.071614 26 27 28 29 30 26 H 0.000000 27 H 2.456300 0.000000 28 H 5.559871 3.836762 0.000000 29 H 4.620496 2.172033 3.067678 0.000000 30 H 7.198136 4.940862 2.450211 3.096792 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4818062 0.1449746 0.1380645 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5811064372 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000083 0.000105 -0.000102 Rot= 1.000000 0.000025 0.000025 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) = -618.115035871 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002244085 -0.001030685 -0.004495877 2 6 -0.001988871 0.002108515 0.004627495 3 6 -0.003030460 -0.002117042 0.004040311 4 6 0.002767565 0.001032786 -0.004190240 5 6 -0.000012545 0.000011389 -0.000010046 6 6 0.000007181 0.000001462 0.000005301 7 6 -0.000000531 0.000003081 -0.000002416 8 6 0.000002756 -0.000001543 0.000000228 9 6 -0.000013123 -0.000004158 0.000003444 10 6 0.000017085 -0.000002263 0.000005228 11 1 0.000011440 -0.000002490 0.000006125 12 1 0.000001309 0.000000321 -0.000001129 13 1 0.000000364 0.000002540 -0.000001107 14 1 0.000001087 -0.000002216 0.000001754 15 1 -0.000000698 -0.000000368 0.000000039 16 1 0.000004368 0.000006310 -0.000000712 17 6 0.000011329 -0.000010961 0.000003637 18 6 0.000001539 0.000008551 0.000006521 19 6 -0.000001648 -0.000000543 -0.000000631 20 6 -0.000000389 0.000003767 -0.000004223 21 6 0.000002015 -0.000003337 0.000004195 22 6 -0.000005914 -0.000002296 0.000001009 23 1 -0.000001692 -0.000001211 -0.000001073 24 1 0.000001312 -0.000001066 -0.000000068 25 1 0.000000412 0.000001576 -0.000000063 26 1 -0.000000547 0.000000536 -0.000001742 27 1 0.000011316 -0.000001521 0.000003794 28 1 -0.000002166 -0.000005447 0.000000825 29 1 -0.000011922 -0.000004214 0.000002685 30 1 -0.000014655 0.000010530 -0.000003265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627495 RMS 0.001117550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005372752 RMS 0.000631731 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 18 out of 31 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= -8.01D-08 DEPred=-1.55D-07 R= 5.18D-01 Trust test= 5.18D-01 RLast= 1.10D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00147 0.00195 0.01514 0.01604 0.01634 Eigenvalues --- 0.01750 0.01753 0.01760 0.01764 0.01766 Eigenvalues --- 0.01789 0.01936 0.02038 0.02071 0.02206 Eigenvalues --- 0.02249 0.02347 0.02394 0.02420 0.02606 Eigenvalues --- 0.02651 0.02665 0.02705 0.02771 0.02854 Eigenvalues --- 0.03216 0.11723 0.12059 0.13069 0.13521 Eigenvalues --- 0.14369 0.15143 0.15774 0.15967 0.15984 Eigenvalues --- 0.15999 0.16002 0.16021 0.16045 0.16125 Eigenvalues --- 0.17647 0.18124 0.20866 0.21455 0.21863 Eigenvalues --- 0.21998 0.22152 0.22335 0.22769 0.23670 Eigenvalues --- 0.24349 0.28775 0.31844 0.32579 0.34142 Eigenvalues --- 0.34209 0.34789 0.34797 0.34809 0.34812 Eigenvalues --- 0.34814 0.34818 0.34822 0.34822 0.34828 Eigenvalues --- 0.34869 0.34963 0.35171 0.35956 0.36647 Eigenvalues --- 0.38288 0.38394 0.40054 0.40643 0.41811 Eigenvalues --- 0.41849 0.42204 0.43243 0.44305 0.44901 Eigenvalues --- 0.49364 0.60817 0.649381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.30868830D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66459 0.31175 0.02366 Iteration 1 RMS(Cart)= 0.00094435 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55713 0.00002 0.00005 -0.00001 0.00004 2.55717 R2 2.76450 -0.00002 -0.00002 -0.00004 -0.00005 2.76445 R3 2.06114 0.00001 0.00001 0.00000 0.00001 2.06115 R4 2.73333 -0.00001 -0.00007 0.00005 -0.00003 2.73330 R5 2.05947 -0.00000 0.00000 -0.00002 -0.00002 2.05945 R6 2.55712 0.00004 0.00006 -0.00002 0.00004 2.55717 R7 2.05948 -0.00001 -0.00001 -0.00001 -0.00003 2.05945 R8 2.76447 0.00001 0.00000 -0.00001 -0.00001 2.76446 R9 2.06113 0.00001 0.00000 0.00002 0.00002 2.06115 R10 2.66113 0.00001 0.00001 0.00002 0.00003 2.66116 R11 2.66410 0.00002 0.00002 0.00001 0.00003 2.66413 R12 2.63268 -0.00000 -0.00002 0.00002 0.00000 2.63268 R13 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05552 R14 2.63709 -0.00000 -0.00001 0.00000 -0.00000 2.63709 R15 2.05391 -0.00000 -0.00001 0.00001 0.00000 2.05391 R16 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R17 2.05326 -0.00000 -0.00000 -0.00000 -0.00000 2.05326 R18 2.62844 -0.00001 -0.00002 0.00001 -0.00001 2.62843 R19 2.05411 0.00000 0.00000 -0.00000 -0.00000 2.05411 R20 2.05241 -0.00001 -0.00000 0.00000 -0.00000 2.05240 R21 2.66411 -0.00000 0.00000 0.00001 0.00001 2.66412 R22 2.66115 0.00000 0.00003 -0.00003 0.00000 2.66115 R23 2.62845 0.00000 0.00000 -0.00000 -0.00000 2.62845 R24 2.05241 0.00001 0.00000 0.00000 0.00001 2.05241 R25 2.64298 0.00000 -0.00001 0.00001 0.00000 2.64298 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63708 0.00001 0.00002 -0.00001 0.00001 2.63709 R28 2.05326 -0.00000 -0.00000 0.00000 -0.00000 2.05326 R29 2.63267 -0.00000 -0.00003 0.00003 -0.00000 2.63266 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 2.22830 -0.00004 -0.00008 -0.00004 -0.00012 2.22818 A2 2.05080 0.00002 0.00004 0.00003 0.00007 2.05087 A3 2.00408 0.00002 0.00004 0.00001 0.00004 2.00413 A4 2.15909 0.00009 0.00007 -0.00004 0.00003 2.15912 A5 2.09086 0.00025 -0.00003 -0.00006 -0.00009 2.09077 A6 2.02730 -0.00008 -0.00006 0.00011 0.00004 2.02734 A7 2.15928 0.00008 -0.00002 0.00001 -0.00002 2.15927 A8 2.02728 -0.00009 0.00002 -0.00008 -0.00006 2.02722 A9 2.09069 0.00028 -0.00002 0.00009 0.00007 2.09076 A10 2.22793 0.00005 0.00003 0.00015 0.00019 2.22812 A11 2.05097 -0.00002 0.00002 -0.00009 -0.00007 2.05090 A12 2.00428 -0.00003 -0.00005 -0.00006 -0.00011 2.00416 A13 2.07383 -0.00002 -0.00002 -0.00003 -0.00005 2.07377 A14 2.15484 0.00004 0.00005 0.00005 0.00010 2.15494 A15 2.05452 -0.00002 -0.00003 -0.00002 -0.00005 2.05447 A16 2.11801 0.00001 0.00002 0.00001 0.00003 2.11804 A17 2.07620 -0.00000 -0.00002 0.00001 -0.00002 2.07619 A18 2.08898 -0.00000 -0.00000 -0.00001 -0.00002 2.08896 A19 2.09611 0.00000 -0.00001 0.00001 -0.00000 2.09611 A20 2.08974 0.00000 0.00001 -0.00001 0.00000 2.08975 A21 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09733 A22 2.08374 -0.00000 -0.00000 -0.00001 -0.00001 2.08372 A23 2.10061 -0.00000 0.00003 -0.00003 0.00000 2.10062 A24 2.09883 0.00000 -0.00003 0.00004 0.00001 2.09885 A25 2.10306 0.00000 0.00001 0.00001 0.00001 2.10307 A26 2.09362 -0.00000 -0.00005 0.00004 -0.00000 2.09361 A27 2.08651 -0.00000 0.00004 -0.00005 -0.00001 2.08650 A28 2.11094 0.00001 0.00001 0.00001 0.00002 2.11096 A29 2.09225 0.00001 -0.00002 0.00007 0.00005 2.09230 A30 2.07998 -0.00001 0.00001 -0.00008 -0.00007 2.07991 A31 2.15507 -0.00004 -0.00004 -0.00005 -0.00009 2.15499 A32 2.07363 0.00003 0.00005 0.00003 0.00008 2.07371 A33 2.05448 0.00001 -0.00001 0.00002 0.00001 2.05449 A34 2.11094 -0.00000 0.00000 -0.00000 -0.00000 2.11094 A35 2.09234 -0.00001 -0.00004 -0.00000 -0.00004 2.09229 A36 2.07989 0.00001 0.00004 0.00001 0.00005 2.07994 A37 2.10308 -0.00000 -0.00000 -0.00001 -0.00001 2.10307 A38 2.08648 0.00000 0.00002 -0.00001 0.00001 2.08650 A39 2.09362 0.00000 -0.00002 0.00001 -0.00000 2.09362 A40 2.08373 0.00000 0.00001 -0.00000 0.00000 2.08373 A41 2.09887 -0.00000 -0.00002 0.00001 -0.00001 2.09886 A42 2.10059 0.00000 0.00002 -0.00001 0.00001 2.10060 A43 2.09610 0.00000 -0.00000 0.00001 0.00001 2.09610 A44 2.09731 0.00000 -0.00001 0.00002 0.00001 2.09732 A45 2.08978 -0.00000 0.00001 -0.00003 -0.00002 2.08976 A46 2.11805 -0.00001 0.00000 -0.00002 -0.00001 2.11803 A47 2.07616 0.00001 -0.00002 0.00004 0.00002 2.07618 A48 2.08898 0.00000 0.00002 -0.00003 -0.00001 2.08897 D1 3.06959 0.00135 -0.00015 0.00003 -0.00012 3.06948 D2 0.04953 -0.00135 0.00006 -0.00003 0.00003 0.04957 D3 -0.07455 0.00135 -0.00034 0.00009 -0.00025 -0.07480 D4 -3.09461 -0.00136 -0.00013 0.00003 -0.00010 -3.09471 D5 0.05571 -0.00000 -0.00130 0.00016 -0.00113 0.05458 D6 -3.08460 -0.00000 -0.00128 0.00018 -0.00109 -3.08569 D7 -3.08338 -0.00000 -0.00111 0.00010 -0.00101 -3.08439 D8 0.05949 -0.00000 -0.00109 0.00012 -0.00097 0.05852 D9 -2.72271 -0.00537 0.00000 0.00000 -0.00000 -2.72272 D10 0.30148 -0.00273 -0.00021 0.00009 -0.00012 0.30137 D11 0.30140 -0.00273 -0.00020 0.00004 -0.00015 0.30125 D12 -2.95759 -0.00009 -0.00041 0.00014 -0.00027 -2.95786 D13 3.06949 0.00136 -0.00006 0.00006 -0.00001 3.06948 D14 -0.07515 0.00135 0.00003 0.00007 0.00010 -0.07505 D15 0.04933 -0.00135 0.00015 -0.00003 0.00012 0.04945 D16 -3.09530 -0.00136 0.00025 -0.00002 0.00023 -3.09507 D17 -3.08944 0.00000 0.00132 0.00019 0.00151 -3.08793 D18 0.05084 0.00000 0.00134 0.00017 0.00151 0.05235 D19 0.05512 0.00000 0.00122 0.00018 0.00140 0.05653 D20 -3.08778 0.00000 0.00125 0.00016 0.00141 -3.08637 D21 3.13688 -0.00000 -0.00012 0.00003 -0.00009 3.13679 D22 -0.00279 -0.00000 -0.00003 -0.00001 -0.00004 -0.00283 D23 -0.00348 -0.00000 -0.00014 0.00005 -0.00009 -0.00357 D24 3.14004 0.00000 -0.00006 0.00001 -0.00004 3.14000 D25 -3.13761 0.00000 0.00018 -0.00004 0.00014 -3.13747 D26 0.00957 0.00000 0.00025 0.00000 0.00025 0.00983 D27 0.00269 0.00000 0.00020 -0.00006 0.00014 0.00283 D28 -3.13332 0.00000 0.00028 -0.00002 0.00026 -3.13306 D29 0.00182 -0.00000 0.00002 -0.00001 0.00002 0.00183 D30 -3.14069 0.00000 0.00005 -0.00002 0.00003 -3.14066 D31 3.14147 -0.00000 -0.00007 0.00003 -0.00003 3.14144 D32 -0.00103 -0.00000 -0.00004 0.00002 -0.00002 -0.00106 D33 0.00072 -0.00000 0.00004 -0.00003 0.00001 0.00073 D34 3.14048 -0.00000 -0.00005 -0.00000 -0.00005 3.14043 D35 -3.13996 -0.00000 0.00002 -0.00001 0.00001 -3.13995 D36 -0.00020 -0.00000 -0.00007 0.00001 -0.00006 -0.00025 D37 -0.00149 0.00000 0.00002 0.00002 0.00004 -0.00146 D38 3.13836 -0.00000 -0.00014 0.00000 -0.00013 3.13822 D39 -3.14125 0.00000 0.00011 -0.00001 0.00010 -3.14116 D40 -0.00140 -0.00000 -0.00005 -0.00003 -0.00007 -0.00147 D41 -0.00026 -0.00000 -0.00014 0.00003 -0.00012 -0.00037 D42 3.13579 -0.00000 -0.00022 -0.00001 -0.00023 3.13556 D43 -3.14011 0.00000 0.00001 0.00004 0.00005 -3.14006 D44 -0.00407 0.00000 -0.00006 0.00000 -0.00006 -0.00413 D45 -3.13713 -0.00000 -0.00010 -0.00001 -0.00011 -3.13724 D46 0.01032 0.00000 -0.00014 -0.00000 -0.00014 0.01017 D47 0.00320 -0.00000 -0.00012 -0.00003 -0.00015 0.00305 D48 -3.13254 -0.00000 -0.00016 -0.00002 -0.00018 -3.13272 D49 3.13647 0.00000 0.00011 -0.00002 0.00009 3.13656 D50 -0.00290 -0.00000 -0.00000 0.00003 0.00002 -0.00288 D51 -0.00392 0.00000 0.00013 0.00000 0.00013 -0.00379 D52 3.13990 0.00000 0.00002 0.00004 0.00006 3.13996 D53 -0.00052 0.00000 0.00003 0.00004 0.00007 -0.00045 D54 -3.14009 0.00000 0.00002 -0.00000 0.00002 -3.14007 D55 3.13527 -0.00000 0.00007 0.00003 0.00010 3.13537 D56 -0.00431 -0.00000 0.00007 -0.00001 0.00005 -0.00426 D57 -0.00157 0.00000 0.00005 -0.00001 0.00004 -0.00153 D58 -3.14112 0.00000 0.00002 -0.00005 -0.00003 -3.14116 D59 3.13800 0.00000 0.00006 0.00003 0.00009 3.13809 D60 -0.00155 -0.00000 0.00003 -0.00001 0.00002 -0.00154 D61 0.00087 -0.00000 -0.00004 -0.00002 -0.00006 0.00081 D62 -3.13986 0.00000 0.00000 -0.00004 -0.00003 -3.13989 D63 3.14042 -0.00000 -0.00001 0.00002 0.00001 3.14043 D64 -0.00030 0.00000 0.00003 0.00001 0.00004 -0.00027 D65 0.00194 -0.00000 -0.00005 0.00002 -0.00003 0.00191 D66 3.14129 0.00000 0.00006 -0.00002 0.00004 3.14134 D67 -3.14052 -0.00000 -0.00009 0.00004 -0.00005 -3.14057 D68 -0.00117 0.00000 0.00002 -0.00000 0.00002 -0.00115 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003289 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-4.335249D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250300 -0.677394 -0.138714 2 6 0 0.743171 0.189528 0.165592 3 6 0 1.952408 -0.188258 0.863520 4 6 0 2.711923 0.678110 1.573223 5 6 0 3.897178 0.377343 2.376192 6 6 0 4.511862 1.419942 3.096089 7 6 0 5.639399 1.191730 3.881874 8 6 0 6.185358 -0.089698 3.967036 9 6 0 5.590758 -1.137657 3.256860 10 6 0 4.464543 -0.909601 2.473123 11 1 0 4.023628 -1.737897 1.926225 12 1 0 6.010249 -2.138805 3.314069 13 1 0 7.065284 -0.272200 4.577762 14 1 0 6.092152 2.015690 4.427234 15 1 0 4.091741 2.421381 3.034618 16 1 0 2.425298 1.730347 1.555993 17 6 0 -1.538536 -0.377109 -0.763454 18 6 0 -1.906484 0.909525 -1.206961 19 6 0 -3.148669 1.137100 -1.789912 20 6 0 -4.060953 0.088947 -1.948681 21 6 0 -3.713819 -1.192217 -1.517974 22 6 0 -2.469217 -1.419949 -0.934914 23 1 0 -2.205631 -2.421156 -0.601349 24 1 0 -4.412447 -2.016326 -1.636611 25 1 0 -5.030083 0.271060 -2.404955 26 1 0 -3.408222 2.138016 -2.125090 27 1 0 -1.212346 1.737914 -1.099552 28 1 0 -0.091125 -1.729773 0.099643 29 1 0 0.606267 1.255357 -0.015964 30 1 0 2.178953 -1.253949 0.889582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353196 0.000000 3 C 2.468937 1.446402 0.000000 4 C 3.680065 2.469033 1.353194 0.000000 5 C 4.963748 3.856136 2.527887 1.462890 0.000000 6 C 6.127067 4.929986 3.757855 2.471683 1.408226 7 C 7.372062 6.228018 4.960718 3.763481 2.442465 8 C 7.656387 6.644272 5.249704 4.287729 2.825718 9 C 6.771981 5.900548 4.457245 3.797280 2.437010 10 C 5.394938 4.514576 3.069525 2.530281 1.409796 11 H 4.863651 4.192397 2.796547 2.771691 2.166265 12 H 7.297390 6.563243 5.126002 4.673811 3.416971 13 H 8.713616 7.723313 6.320138 5.374207 3.912252 14 H 8.266031 7.078704 5.890239 4.621736 3.421822 15 H 6.206912 4.942206 4.012559 2.660558 2.156263 16 H 3.978450 2.671496 2.093845 1.090712 2.160966 17 C 1.462882 2.527922 3.856086 4.963864 6.322464 18 C 2.530298 3.069685 4.514761 5.395615 6.841395 19 C 3.797287 4.457388 5.900700 6.772583 8.220560 20 C 4.287696 5.249750 6.644233 7.656551 9.061984 21 C 3.763425 4.960682 6.227806 7.371823 8.692256 22 C 2.471622 3.757787 4.929725 6.126729 7.397612 23 H 2.660462 4.012393 4.941757 6.206170 7.344496 24 H 4.621678 5.890171 7.078408 8.265571 9.533210 25 H 5.374173 6.320191 7.723282 8.713796 10.127519 26 H 4.673831 5.126197 6.563512 7.298289 8.759587 27 H 2.771724 2.796808 4.192786 4.864853 6.327652 28 H 1.090712 2.093828 2.671293 3.978243 5.052640 29 H 2.117616 1.089815 2.160928 2.700466 4.162140 30 H 2.700200 2.160846 1.089816 2.117610 2.797037 6 7 8 9 10 6 C 0.000000 7 C 1.393153 0.000000 8 C 2.416226 1.395486 0.000000 9 C 2.780499 2.412271 1.398613 0.000000 10 C 2.411865 2.789347 2.421822 1.390904 0.000000 11 H 3.402779 3.875306 3.399198 2.141676 1.086084 12 H 3.867475 3.398882 2.157747 1.086988 2.146472 13 H 3.402744 2.158820 1.086538 2.160561 3.405824 14 H 2.150390 1.086882 2.157111 3.400701 3.876208 15 H 1.087732 2.150611 3.399728 3.868229 3.398485 16 H 2.611895 4.003782 4.823250 4.597666 3.459620 17 C 7.398160 8.692702 9.061935 8.219987 6.840755 18 C 7.744154 9.105834 9.656428 8.962438 7.579065 19 C 9.090475 10.459554 11.035014 10.345145 8.962335 20 C 10.035657 11.371382 11.832773 11.034390 9.655752 21 C 9.786459 11.060029 11.370778 10.458354 9.104633 22 C 8.546895 9.786315 10.034956 9.089216 7.742880 23 H 8.576117 9.731224 9.834355 8.792999 7.498560 24 H 10.670036 11.907346 12.141920 11.170597 9.844578 25 H 11.073849 12.418119 12.904206 12.117875 10.739531 26 H 9.513363 10.901308 11.580738 10.985311 9.613114 27 H 7.104299 8.488776 9.150765 8.574932 7.211131 28 H 6.331420 7.461860 7.552537 6.527053 5.201943 29 H 4.996562 6.366286 6.985680 6.425189 5.076307 30 H 4.178615 5.187469 5.184350 4.154268 2.801803 11 12 13 14 15 11 H 0.000000 12 H 2.456319 0.000000 13 H 4.293086 2.488822 0.000000 14 H 4.962182 4.301822 2.490800 0.000000 15 H 4.304970 4.955206 4.298678 2.470952 0.000000 16 H 3.836723 5.559950 5.888188 4.665968 2.332572 17 C 6.326435 8.758648 10.127453 9.533945 7.345537 18 C 7.210543 9.612840 10.740210 9.846112 7.500360 19 C 8.574213 10.984897 12.118508 11.172179 8.794828 20 C 9.149465 11.579660 12.904187 12.142906 9.835646 21 C 8.486952 10.899641 12.417467 11.907696 9.731955 22 C 7.102411 9.511674 11.073104 10.670205 8.576664 23 H 6.757155 9.105543 10.834716 10.668901 8.736550 24 H 9.161805 11.539360 13.168095 12.781782 10.669341 25 H 10.235463 12.665055 13.976816 13.169155 10.836074 26 H 9.309578 11.686884 12.666164 11.541448 9.107817 27 H 6.975099 9.309934 10.236777 9.163962 6.759573 28 H 4.501962 6.908445 8.566929 8.425524 6.583504 29 H 4.940650 7.198089 8.071843 7.100355 4.776421 30 H 2.170636 4.619517 6.200220 6.206339 4.665617 16 17 18 19 20 16 H 0.000000 17 C 5.053037 0.000000 18 C 5.203076 1.409791 0.000000 19 C 6.528103 2.437001 1.390916 0.000000 20 C 7.553038 2.825697 2.421824 1.398604 0.000000 21 C 7.461863 2.442449 2.789356 2.412273 1.395490 22 C 6.331291 1.408219 2.411872 2.780499 2.416220 23 H 6.582902 2.156252 3.398483 3.868228 3.399727 24 H 8.425261 3.421813 3.876216 3.400695 2.157107 25 H 8.567458 3.912231 3.405833 2.160561 1.086537 26 H 6.909886 3.416962 2.146478 1.086989 2.157744 27 H 4.503824 2.166260 1.086091 2.141710 3.399217 28 H 4.519488 2.160934 3.459571 4.597603 4.823164 29 H 2.450620 2.797117 2.802140 4.154566 5.184481 30 H 3.067704 4.161863 5.076111 6.424979 6.985381 21 22 23 24 25 21 C 0.000000 22 C 1.393146 0.000000 23 H 2.150610 1.087731 0.000000 24 H 1.086881 2.150393 2.470970 0.000000 25 H 2.158811 3.402729 4.298668 2.490775 0.000000 26 H 3.398886 3.867475 4.955205 4.301817 2.488831 27 H 3.875321 3.402782 4.304960 4.962196 4.293117 28 H 4.003693 2.611823 2.332495 4.665888 5.888093 29 H 5.187465 4.178556 4.665425 6.206278 6.200367 30 H 6.365917 4.996181 4.775964 7.099960 8.071544 26 27 28 29 30 26 H 0.000000 27 H 2.456355 0.000000 28 H 5.559888 3.836673 0.000000 29 H 4.619916 2.171261 3.067690 0.000000 30 H 7.197930 4.940527 2.450239 3.096768 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4817062 0.1449733 0.1380643 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 867.5784875118 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000017 -0.000044 0.000026 Rot= 1.000000 -0.000007 -0.000007 -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) = -618.115035914 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002268135 -0.001029489 -0.004488221 2 6 -0.002008388 0.002096043 0.004636628 3 6 -0.003011670 -0.002104534 0.004053926 4 6 0.002754676 0.001036869 -0.004203908 5 6 0.000000737 0.000000866 0.000001152 6 6 0.000003314 0.000000744 0.000000037 7 6 -0.000003318 0.000002291 -0.000003398 8 6 -0.000001215 -0.000004510 -0.000001102 9 6 0.000000090 0.000001026 0.000002048 10 6 0.000001396 0.000000307 -0.000000398 11 1 -0.000000622 0.000000311 0.000000573 12 1 -0.000000024 -0.000000268 0.000000509 13 1 0.000000037 0.000001538 0.000000203 14 1 0.000000804 -0.000001541 0.000000580 15 1 -0.000000268 -0.000000860 -0.000000093 16 1 0.000000896 0.000000688 -0.000000360 17 6 -0.000001778 -0.000002328 -0.000000932 18 6 -0.000000493 0.000002889 -0.000000042 19 6 0.000000207 0.000000752 0.000001646 20 6 -0.000000433 0.000000741 -0.000000414 21 6 -0.000000415 -0.000000503 0.000000466 22 6 -0.000001591 -0.000000231 0.000000831 23 1 -0.000000224 0.000000199 -0.000000312 24 1 -0.000000095 0.000000173 -0.000000145 25 1 0.000000280 -0.000000046 -0.000000610 26 1 -0.000000003 -0.000000094 -0.000001202 27 1 0.000001734 -0.000000953 -0.000000852 28 1 0.000000091 -0.000000442 0.000000278 29 1 -0.000001548 0.000000354 0.000001323 30 1 -0.000000308 0.000000007 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636628 RMS 0.001118251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005374734 RMS 0.000631882 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 18 out of 31 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= -4.33D-08 DEPred=-4.34D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.72D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00149 0.00201 0.01560 0.01634 0.01677 Eigenvalues --- 0.01749 0.01753 0.01760 0.01764 0.01766 Eigenvalues --- 0.01790 0.01941 0.02033 0.02070 0.02205 Eigenvalues --- 0.02249 0.02349 0.02396 0.02422 0.02606 Eigenvalues --- 0.02651 0.02664 0.02706 0.02771 0.02851 Eigenvalues --- 0.03217 0.11737 0.12030 0.13053 0.13696 Eigenvalues --- 0.14265 0.15246 0.15756 0.15959 0.15981 Eigenvalues --- 0.15989 0.16002 0.16007 0.16044 0.16111 Eigenvalues --- 0.17642 0.18222 0.20692 0.21662 0.21877 Eigenvalues --- 0.21996 0.22120 0.22300 0.22702 0.23716 Eigenvalues --- 0.24547 0.27718 0.31943 0.33016 0.33987 Eigenvalues --- 0.34220 0.34790 0.34795 0.34807 0.34811 Eigenvalues --- 0.34814 0.34817 0.34821 0.34824 0.34829 Eigenvalues --- 0.34869 0.34957 0.35210 0.35935 0.36111 Eigenvalues --- 0.38284 0.38394 0.39755 0.40610 0.41811 Eigenvalues --- 0.41821 0.42185 0.43270 0.44142 0.44621 Eigenvalues --- 0.49347 0.60211 0.647871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.97311852D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59569 0.30150 0.08895 0.01386 Iteration 1 RMS(Cart)= 0.00012408 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000108 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 2.55717 0.00001 0.00000 0.00001 0.00001 2.55718 R2 2.76445 0.00000 0.00001 -0.00000 0.00001 2.76446 R3 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R4 2.73330 -0.00001 -0.00002 -0.00001 -0.00003 2.73328 R5 2.05945 0.00000 0.00001 -0.00001 0.00000 2.05945 R6 2.55717 0.00001 0.00001 0.00001 0.00001 2.55718 R7 2.05945 -0.00000 0.00001 -0.00001 -0.00000 2.05945 R8 2.76446 0.00000 0.00001 -0.00001 0.00000 2.76446 R9 2.06115 0.00000 -0.00001 0.00001 0.00000 2.06115 R10 2.66116 -0.00000 -0.00001 0.00001 -0.00000 2.66116 R11 2.66413 0.00000 -0.00000 0.00000 0.00000 2.66413 R12 2.63268 -0.00000 -0.00001 -0.00000 -0.00001 2.63267 R13 2.05552 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 R14 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R15 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64299 -0.00000 -0.00000 -0.00001 -0.00001 2.64299 R17 2.05326 -0.00000 0.00000 -0.00000 -0.00000 2.05326 R18 2.62843 -0.00000 -0.00000 0.00000 -0.00000 2.62843 R19 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R20 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R21 2.66412 0.00000 -0.00000 0.00001 0.00001 2.66412 R22 2.66115 0.00000 0.00001 -0.00001 0.00000 2.66115 R23 2.62845 0.00000 0.00000 -0.00000 -0.00000 2.62845 R24 2.05241 0.00000 -0.00000 0.00000 -0.00000 2.05241 R25 2.64298 0.00000 -0.00001 0.00001 0.00000 2.64298 R26 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R27 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63710 R28 2.05326 -0.00000 -0.00000 0.00000 -0.00000 2.05326 R29 2.63266 0.00000 -0.00001 0.00001 0.00000 2.63267 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 2.22818 -0.00000 0.00003 -0.00004 -0.00001 2.22817 A2 2.05087 0.00000 -0.00002 0.00002 0.00000 2.05088 A3 2.00413 0.00000 -0.00001 0.00001 0.00001 2.00413 A4 2.15912 0.00008 0.00001 -0.00000 0.00001 2.15913 A5 2.09077 0.00027 0.00003 -0.00004 -0.00002 2.09075 A6 2.02734 -0.00008 -0.00004 0.00004 0.00000 2.02734 A7 2.15927 0.00008 0.00001 0.00000 0.00001 2.15928 A8 2.02722 -0.00008 0.00003 -0.00003 0.00000 2.02722 A9 2.09076 0.00027 -0.00004 0.00003 -0.00001 2.09075 A10 2.22812 -0.00000 -0.00007 0.00007 -0.00000 2.22811 A11 2.05090 0.00000 0.00004 -0.00004 0.00000 2.05091 A12 2.00416 -0.00000 0.00003 -0.00003 -0.00000 2.00416 A13 2.07377 0.00000 0.00002 -0.00002 0.00000 2.07378 A14 2.15494 -0.00000 -0.00003 0.00003 -0.00000 2.15494 A15 2.05447 0.00000 0.00001 -0.00001 0.00000 2.05447 A16 2.11804 -0.00000 -0.00001 0.00000 -0.00000 2.11803 A17 2.07619 -0.00000 -0.00000 0.00000 -0.00000 2.07618 A18 2.08896 0.00000 0.00001 -0.00000 0.00001 2.08897 A19 2.09611 0.00000 -0.00000 0.00001 0.00000 2.09611 A20 2.08975 0.00000 0.00001 0.00000 0.00001 2.08976 A21 2.09733 -0.00000 -0.00000 -0.00001 -0.00001 2.09732 A22 2.08372 0.00000 0.00001 -0.00000 0.00000 2.08372 A23 2.10062 -0.00000 0.00001 -0.00002 -0.00001 2.10060 A24 2.09885 0.00000 -0.00001 0.00002 0.00001 2.09886 A25 2.10307 -0.00000 -0.00000 -0.00000 -0.00000 2.10306 A26 2.09361 0.00000 -0.00001 0.00002 0.00000 2.09361 A27 2.08650 0.00000 0.00002 -0.00002 0.00000 2.08651 A28 2.11096 0.00000 -0.00000 0.00001 0.00000 2.11096 A29 2.09230 -0.00000 -0.00003 0.00003 -0.00000 2.09230 A30 2.07991 0.00000 0.00003 -0.00003 0.00000 2.07991 A31 2.15499 -0.00000 0.00002 -0.00003 -0.00001 2.15498 A32 2.07371 0.00000 -0.00002 0.00003 0.00001 2.07372 A33 2.05449 0.00000 -0.00001 0.00001 -0.00000 2.05449 A34 2.11094 0.00000 0.00000 0.00000 0.00000 2.11094 A35 2.09229 -0.00000 0.00001 -0.00001 -0.00001 2.09229 A36 2.07994 0.00000 -0.00001 0.00001 0.00000 2.07994 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 2.09362 -0.00000 -0.00000 0.00000 -0.00000 2.09362 A40 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A41 2.09886 -0.00000 -0.00000 0.00000 0.00000 2.09886 A42 2.10060 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A43 2.09610 0.00000 -0.00000 0.00001 0.00000 2.09610 A44 2.09732 -0.00000 -0.00001 0.00001 -0.00000 2.09732 A45 2.08976 0.00000 0.00001 -0.00001 0.00000 2.08976 A46 2.11803 -0.00000 0.00001 -0.00001 -0.00000 2.11803 A47 2.07618 0.00000 -0.00002 0.00002 0.00000 2.07618 A48 2.08897 0.00000 0.00001 -0.00001 -0.00000 2.08897 D1 3.06948 0.00136 -0.00001 0.00000 -0.00001 3.06947 D2 0.04957 -0.00136 0.00001 0.00003 0.00004 0.04961 D3 -0.07480 0.00136 -0.00002 -0.00000 -0.00002 -0.07482 D4 -3.09471 -0.00136 0.00001 0.00002 0.00003 -3.09468 D5 0.05458 0.00000 0.00008 -0.00001 0.00007 0.05465 D6 -3.08569 -0.00000 0.00007 -0.00000 0.00007 -3.08562 D7 -3.08439 0.00000 0.00009 -0.00000 0.00008 -3.08430 D8 0.05852 0.00000 0.00008 0.00000 0.00008 0.05860 D9 -2.72272 -0.00537 0.00000 0.00000 0.00000 -2.72271 D10 0.30137 -0.00273 -0.00003 -0.00002 -0.00005 0.30132 D11 0.30125 -0.00273 -0.00002 -0.00004 -0.00005 0.30120 D12 -2.95786 -0.00009 -0.00005 -0.00005 -0.00010 -2.95796 D13 3.06948 0.00136 -0.00002 -0.00001 -0.00003 3.06945 D14 -0.07505 0.00136 -0.00003 -0.00003 -0.00007 -0.07511 D15 0.04945 -0.00136 0.00000 0.00001 0.00002 0.04947 D16 -3.09507 -0.00136 -0.00001 -0.00001 -0.00002 -3.09509 D17 -3.08793 -0.00000 -0.00020 -0.00002 -0.00022 -3.08815 D18 0.05235 -0.00000 -0.00019 -0.00003 -0.00023 0.05213 D19 0.05653 -0.00000 -0.00019 0.00000 -0.00018 0.05634 D20 -3.08637 -0.00000 -0.00018 -0.00001 -0.00019 -3.08656 D21 3.13679 -0.00000 -0.00000 -0.00000 -0.00001 3.13678 D22 -0.00283 0.00000 0.00001 0.00000 0.00001 -0.00281 D23 -0.00357 -0.00000 -0.00001 0.00001 -0.00000 -0.00357 D24 3.14000 0.00000 0.00000 0.00002 0.00002 3.14002 D25 -3.13747 0.00000 -0.00000 0.00002 0.00002 -3.13745 D26 0.00983 -0.00000 -0.00002 -0.00001 -0.00002 0.00980 D27 0.00283 0.00000 0.00000 0.00001 0.00001 0.00284 D28 -3.13306 -0.00000 -0.00001 -0.00002 -0.00003 -3.13309 D29 0.00183 -0.00000 0.00000 -0.00001 -0.00001 0.00183 D30 -3.14066 0.00000 0.00000 0.00001 0.00002 -3.14065 D31 3.14144 -0.00000 -0.00001 -0.00002 -0.00003 3.14141 D32 -0.00106 -0.00000 -0.00001 0.00000 -0.00000 -0.00106 D33 0.00073 0.00000 0.00001 -0.00000 0.00001 0.00074 D34 3.14043 0.00000 -0.00000 0.00001 0.00001 3.14044 D35 -3.13995 -0.00000 0.00001 -0.00003 -0.00002 -3.13997 D36 -0.00025 -0.00000 -0.00000 -0.00002 -0.00002 -0.00027 D37 -0.00146 0.00000 -0.00002 0.00002 0.00000 -0.00145 D38 3.13822 -0.00000 0.00001 0.00000 0.00001 3.13823 D39 -3.14116 0.00000 -0.00001 0.00001 0.00000 -3.14115 D40 -0.00147 0.00000 0.00002 -0.00001 0.00001 -0.00147 D41 -0.00037 -0.00000 0.00001 -0.00002 -0.00001 -0.00038 D42 3.13556 0.00000 0.00002 0.00001 0.00003 3.13559 D43 -3.14006 -0.00000 -0.00001 -0.00000 -0.00002 -3.14008 D44 -0.00413 0.00000 0.00000 0.00002 0.00002 -0.00411 D45 -3.13724 -0.00000 0.00002 -0.00002 -0.00000 -3.13724 D46 0.01017 0.00000 0.00002 0.00002 0.00003 0.01021 D47 0.00305 0.00000 0.00003 -0.00002 0.00000 0.00305 D48 -3.13272 0.00000 0.00003 0.00001 0.00004 -3.13269 D49 3.13656 0.00000 -0.00000 0.00002 0.00001 3.13657 D50 -0.00288 -0.00000 -0.00001 -0.00001 -0.00001 -0.00289 D51 -0.00379 0.00000 -0.00001 0.00002 0.00001 -0.00378 D52 3.13996 -0.00000 -0.00002 -0.00000 -0.00002 3.13994 D53 -0.00045 -0.00000 -0.00002 0.00001 -0.00001 -0.00046 D54 -3.14007 0.00000 -0.00000 0.00003 0.00003 -3.14005 D55 3.13537 -0.00000 -0.00002 -0.00002 -0.00005 3.13532 D56 -0.00426 -0.00000 -0.00000 -0.00000 -0.00001 -0.00427 D57 -0.00153 0.00000 0.00000 0.00001 0.00001 -0.00152 D58 -3.14116 0.00000 0.00002 0.00001 0.00003 -3.14113 D59 3.13809 -0.00000 -0.00002 -0.00001 -0.00003 3.13806 D60 -0.00154 -0.00000 0.00000 -0.00001 -0.00001 -0.00155 D61 0.00081 -0.00000 0.00001 -0.00001 0.00000 0.00081 D62 -3.13989 0.00000 0.00001 0.00001 0.00002 -3.13987 D63 3.14043 -0.00000 -0.00001 -0.00001 -0.00002 3.14041 D64 -0.00027 -0.00000 -0.00001 0.00000 -0.00000 -0.00027 D65 0.00191 -0.00000 -0.00001 -0.00001 -0.00001 0.00190 D66 3.14134 0.00000 -0.00000 0.00002 0.00002 3.14135 D67 -3.14057 -0.00000 -0.00001 -0.00002 -0.00003 -3.14060 D68 -0.00115 0.00000 -0.00000 0.00000 0.00000 -0.00115 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-4.147449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3532 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4629 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4464 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3532 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4629 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4082 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4098 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3909 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4098 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4082 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3909 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.6654 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5064 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.828 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7083 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.7923 -DE/DX = 0.0003 ! ! A6 A(3,2,29) 116.1581 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 123.7168 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 116.1509 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.7917 -DE/DX = 0.0003 ! ! A10 A(3,4,5) 127.6616 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5081 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8301 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8185 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4691 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7123 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3547 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9567 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6886 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0981 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7337 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1681 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3885 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3565 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.255 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.497 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9551 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5478 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9491 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.88 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1701 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4716 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8147 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7136 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9479 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8795 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1718 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.497 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5474 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9555 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3889 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2557 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3553 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0978 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1675 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7346 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3544 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9563 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6892 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 175.868 -DE/DX = 0.0014 ! ! D2 D(17,1,2,29) 2.8399 -DE/DX = -0.0014 ! ! D3 D(28,1,2,3) -4.2858 -DE/DX = 0.0014 ! ! D4 D(28,1,2,29) -177.3139 -DE/DX = -0.0014 ! ! D5 D(2,1,17,18) 3.1273 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -176.7971 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -176.7224 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 3.3532 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -156.0001 -DE/DX = -0.0054 ! ! D10 D(1,2,3,30) 17.267 -DE/DX = -0.0027 ! ! D11 D(29,2,3,4) 17.2602 -DE/DX = -0.0027 ! ! D12 D(29,2,3,30) -169.4728 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 175.8681 -DE/DX = 0.0014 ! ! D14 D(2,3,4,16) -4.2999 -DE/DX = 0.0014 ! ! D15 D(30,3,4,5) 2.8334 -DE/DX = -0.0014 ! ! D16 D(30,3,4,16) -177.3346 -DE/DX = -0.0014 ! ! D17 D(3,4,5,6) -176.9255 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 2.9997 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 3.2387 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -176.8361 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.725 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.1619 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.2045 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.9086 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.7637 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.5629 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.1623 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -179.511 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.105 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.9467 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9911 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.0607 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0421 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9335 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.9059 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0145 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.0834 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.807 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9749 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.0845 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.0214 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.6543 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9122 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.2366 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.7505 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 0.5829 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.1747 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -179.4919 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.7116 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.1649 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.2172 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.9063 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0255 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.9128 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.6434 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.2439 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.0877 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.975 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.7992 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.0881 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.0462 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.9025 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.9333 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0153 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1096 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9852 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.9415 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.0659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05842856 RMS(Int)= 0.01233095 Iteration 2 RMS(Cart)= 0.00362408 RMS(Int)= 0.01229906 Iteration 3 RMS(Cart)= 0.00003091 RMS(Int)= 0.01229905 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.01229905 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.01229905 Iteration 1 RMS(Cart)= 0.03132595 RMS(Int)= 0.00622096 Iteration 2 RMS(Cart)= 0.01596791 RMS(Int)= 0.00695005 Iteration 3 RMS(Cart)= 0.00809357 RMS(Int)= 0.00777997 Iteration 4 RMS(Cart)= 0.00408943 RMS(Int)= 0.00828102 Iteration 5 RMS(Cart)= 0.00206283 RMS(Int)= 0.00855041 Iteration 6 RMS(Cart)= 0.00103966 RMS(Int)= 0.00868995 Iteration 7 RMS(Cart)= 0.00052375 RMS(Int)= 0.00876115 Iteration 8 RMS(Cart)= 0.00026379 RMS(Int)= 0.00879723 Iteration 9 RMS(Cart)= 0.00013285 RMS(Int)= 0.00881546 Iteration 10 RMS(Cart)= 0.00006690 RMS(Int)= 0.00882466 Iteration 11 RMS(Cart)= 0.00003369 RMS(Int)= 0.00882929 Iteration 12 RMS(Cart)= 0.00001696 RMS(Int)= 0.00883162 Iteration 13 RMS(Cart)= 0.00000854 RMS(Int)= 0.00883280 Iteration 14 RMS(Cart)= 0.00000430 RMS(Int)= 0.00883339 Iteration 15 RMS(Cart)= 0.00000217 RMS(Int)= 0.00883369 Iteration 16 RMS(Cart)= 0.00000109 RMS(Int)= 0.00883384 Iteration 17 RMS(Cart)= 0.00000055 RMS(Int)= 0.00883391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184154 -0.672465 -0.214162 2 6 0 0.847968 0.181605 -0.020217 3 6 0 2.060956 -0.179849 0.679838 4 6 0 2.744121 0.673380 1.478342 5 6 0 3.889204 0.371034 2.337304 6 6 0 4.420960 1.394817 3.145684 7 6 0 5.506835 1.163844 3.987589 8 6 0 6.093207 -0.101405 4.041861 9 6 0 5.581101 -1.130371 3.244153 10 6 0 4.496431 -0.899613 2.404353 11 1 0 4.119758 -1.712680 1.790048 12 1 0 6.032738 -2.118629 3.276822 13 1 0 6.940930 -0.285910 4.696180 14 1 0 5.895548 1.973042 4.600914 15 1 0 3.968919 2.383557 3.108764 16 1 0 2.420639 1.714974 1.496495 17 6 0 -1.500851 -0.370756 -0.776049 18 6 0 -1.863019 0.899475 -1.269105 19 6 0 -3.132997 1.129625 -1.787986 20 6 0 -4.079696 0.100438 -1.831408 21 6 0 -3.738955 -1.164451 -1.350168 22 6 0 -2.466565 -1.394818 -0.831301 23 1 0 -2.208144 -2.383258 -0.457784 24 1 0 -4.464292 -1.973836 -1.379276 25 1 0 -5.070477 0.284461 -2.237976 26 1 0 -3.387492 2.117559 -2.163379 27 1 0 -1.142727 1.712621 -1.251213 28 1 0 -0.037074 -1.714306 0.073626 29 1 0 0.695896 1.243698 -0.211420 30 1 0 2.303571 -1.241781 0.713974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353634 0.000000 3 C 2.466258 1.446398 0.000000 4 C 3.640146 2.466357 1.353633 0.000000 5 C 4.918447 3.852650 2.528470 1.463027 0.000000 6 C 6.063769 4.925555 3.758934 2.472305 1.408678 7 C 7.308495 6.223532 4.961936 3.764235 2.443095 8 C 7.605597 6.640264 5.250562 4.288158 2.826011 9 C 6.738529 5.897452 4.457647 3.797376 2.437028 10 C 5.368062 4.512079 3.069780 2.530296 1.409881 11 H 4.860304 4.191656 2.796569 2.771790 2.166681 12 H 7.275171 6.560746 5.126232 4.673848 3.416995 13 H 8.661853 7.719272 6.321107 5.374749 3.912659 14 H 8.194293 7.074049 5.891848 4.622886 3.422831 15 H 6.134258 4.937555 4.013857 2.661411 2.156792 16 H 3.925705 2.669257 2.094434 1.090819 2.160976 17 C 1.463023 2.528504 3.852599 4.918565 6.268645 18 C 2.530313 3.069935 4.512305 5.368921 6.809809 19 C 3.797385 4.457783 5.897629 6.739256 8.179535 20 C 4.288137 5.250607 6.640221 7.605734 8.997487 21 C 3.764195 4.961904 6.223289 7.308102 8.610690 22 C 2.472257 3.758868 4.925255 6.063261 7.318067 23 H 2.661334 4.013702 4.937045 6.133233 7.250952 24 H 4.622839 5.891780 7.073698 8.193592 9.438872 25 H 5.374727 6.321157 7.719234 8.661998 10.060645 26 H 4.673870 5.126420 6.561063 7.276294 8.732515 27 H 2.771818 2.796825 4.192134 4.861901 6.324370 28 H 1.090819 2.094417 2.669042 3.925470 4.988842 29 H 2.108596 1.089828 2.164304 2.715838 4.177889 30 H 2.715572 2.164219 1.089829 2.108598 2.783992 6 7 8 9 10 6 C 0.000000 7 C 1.393297 0.000000 8 C 2.416241 1.395576 0.000000 9 C 2.780682 2.412806 1.399057 0.000000 10 C 2.412400 2.790234 2.422449 1.391050 0.000000 11 H 3.403676 3.876539 3.400201 2.142202 1.086430 12 H 3.867729 3.399469 2.158271 1.087060 2.146496 13 H 3.402812 2.158823 1.086651 2.161164 3.406564 14 H 2.150918 1.087229 2.157531 3.401595 3.877441 15 H 1.087801 2.150633 3.399751 3.868482 3.399069 16 H 2.612204 4.004235 4.823471 4.597696 3.459650 17 C 7.318817 8.611324 8.997473 8.178818 6.808967 18 C 7.695721 9.056349 9.618193 8.938942 7.561323 19 C 9.026279 10.392552 10.982959 10.313365 8.938774 20 C 9.935191 11.264685 11.748361 10.982131 9.617262 21 C 9.661612 10.926904 11.263900 10.390976 9.054730 22 C 8.428314 9.661447 9.934300 9.024643 7.694023 23 H 8.438238 9.584580 9.714221 8.714723 7.439379 24 H 10.524771 11.750390 12.014804 11.090422 9.785927 25 H 10.968322 12.304898 12.814566 12.062819 10.699485 26 H 9.469976 10.856014 11.546101 10.964766 9.598111 27 H 7.098474 8.483094 9.146916 8.573260 7.210203 28 H 6.243257 7.371416 7.478548 6.477431 5.162236 29 H 5.016880 6.386171 7.002190 6.437577 5.087250 30 H 4.165117 5.173440 5.170748 4.142031 2.789820 11 12 13 14 15 11 H 0.000000 12 H 2.456580 0.000000 13 H 4.294215 2.489628 0.000000 14 H 4.963763 4.302768 2.490936 0.000000 15 H 4.305917 4.955530 4.298697 2.471222 0.000000 16 H 3.836924 5.559976 5.888510 4.666798 2.333148 17 C 6.322725 8.731311 10.060623 9.439906 7.252336 18 C 7.209395 9.597780 10.700433 9.788004 7.441755 19 C 8.572250 10.964221 12.063671 11.092521 8.717093 20 C 9.145129 11.544679 12.814557 12.016110 9.715870 21 C 8.480617 10.853823 12.304068 11.750867 9.585496 22 C 7.095925 9.467774 10.967392 10.525035 8.438938 23 H 6.748686 9.051489 10.708303 10.499409 8.578979 24 H 9.154165 11.484244 13.032243 12.596302 10.499925 25 H 10.231030 12.628113 13.880985 13.033627 10.710019 26 H 9.309088 11.673980 12.629589 11.487009 9.054448 27 H 6.976797 9.309613 10.232845 9.157103 6.751924 28 H 4.497261 6.875069 8.491223 8.323994 6.484791 29 H 4.946601 7.207979 8.088552 7.122280 4.799539 30 H 2.162918 4.609093 6.186821 6.192390 4.653115 16 17 18 19 20 16 H 0.000000 17 C 4.989269 0.000000 18 C 5.163652 1.409878 0.000000 19 C 6.478683 2.437019 1.391062 0.000000 20 C 7.479039 2.825996 2.422458 1.399053 0.000000 21 C 7.371240 2.443087 2.790250 2.412811 1.395579 22 C 6.242932 1.408673 2.412409 2.780681 2.416236 23 H 6.483853 2.156785 3.399071 3.868480 3.399750 24 H 8.323441 3.422826 3.877458 3.401597 2.157534 25 H 8.491730 3.912643 3.406574 2.161162 1.086650 26 H 6.876856 3.416989 2.146503 1.087060 2.158269 27 H 4.499721 2.166678 1.086437 2.142238 3.400227 28 H 4.452513 2.160952 3.459602 4.597639 4.823406 29 H 2.472613 2.784055 2.790203 4.142342 5.170850 30 H 3.060791 4.177616 5.087047 6.437363 7.001901 21 22 23 24 25 21 C 0.000000 22 C 1.393293 0.000000 23 H 2.150633 1.087801 0.000000 24 H 1.087229 2.150919 2.471230 0.000000 25 H 2.158820 3.402803 4.298693 2.490930 0.000000 26 H 3.399474 3.867729 4.955529 4.302770 2.489629 27 H 3.876562 3.403681 4.305911 4.963785 4.294248 28 H 4.004179 2.612162 2.333118 4.666748 5.888439 29 H 5.173377 4.164994 4.652844 6.192250 6.186932 30 H 6.385826 5.016522 4.799121 7.121908 8.088264 26 27 28 29 30 26 H 0.000000 27 H 2.456622 0.000000 28 H 5.559917 3.836860 0.000000 29 H 4.609538 2.163700 3.060765 0.000000 30 H 7.207810 4.946456 2.472235 3.101383 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3592512 0.1465790 0.1403056 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.6806833289 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005663 0.001655 -0.009807 Rot= 1.000000 -0.000149 0.000000 0.000267 Ang= -0.04 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) = -618.112011581 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003702631 -0.002310096 -0.006326332 2 6 -0.006922891 0.004020626 0.007836625 3 6 -0.003322739 -0.004041472 0.009903867 4 6 0.003622674 0.002324644 -0.006368086 5 6 0.000410341 0.000034461 0.000156118 6 6 -0.000178208 -0.000213052 -0.000159736 7 6 -0.000028078 -0.000041809 0.000027222 8 6 -0.000102613 -0.000164468 -0.000148842 9 6 0.000058851 0.000189349 0.000144146 10 6 0.000003956 0.000038956 0.000067847 11 1 0.000163783 0.000182715 0.000085764 12 1 0.000006595 0.000059429 0.000022036 13 1 -0.000055959 -0.000025961 -0.000068095 14 1 -0.000090028 -0.000176633 -0.000146290 15 1 0.000008117 -0.000056605 -0.000040925 16 1 0.000398865 0.000136975 -0.000317946 17 6 -0.000336829 -0.000031809 -0.000273595 18 6 -0.000061530 -0.000038367 0.000034380 19 6 -0.000144763 -0.000186721 0.000023931 20 6 0.000178702 0.000160802 0.000011273 21 6 -0.000009729 0.000043219 0.000033758 22 6 0.000219496 0.000210336 0.000070729 23 1 0.000030296 0.000055697 -0.000027919 24 1 0.000171221 0.000176790 0.000005451 25 1 0.000087374 0.000026996 0.000013651 26 1 -0.000022471 -0.000059441 0.000005412 27 1 -0.000154029 -0.000184638 -0.000095964 28 1 0.000074962 -0.000135455 -0.000501927 29 1 0.001737441 0.000127547 -0.001642745 30 1 0.000554564 -0.000122016 -0.002323807 ------------------------------------------------------------------- Cartesian Forces: Max 0.009903867 RMS 0.002060885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008917836 RMS 0.001103363 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 19 out of 31 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 0.00201 0.01562 0.01634 0.01692 Eigenvalues --- 0.01750 0.01753 0.01760 0.01764 0.01766 Eigenvalues --- 0.01792 0.01949 0.02041 0.02074 0.02205 Eigenvalues --- 0.02250 0.02353 0.02396 0.02422 0.02606 Eigenvalues --- 0.02650 0.02664 0.02705 0.02772 0.02880 Eigenvalues --- 0.03218 0.11636 0.12026 0.13028 0.13625 Eigenvalues --- 0.14213 0.15237 0.15755 0.15959 0.15975 Eigenvalues --- 0.15989 0.16002 0.16006 0.16027 0.16111 Eigenvalues --- 0.17618 0.18202 0.20697 0.21658 0.21877 Eigenvalues --- 0.21996 0.22121 0.22300 0.22703 0.23716 Eigenvalues --- 0.24548 0.27717 0.31943 0.33012 0.33983 Eigenvalues --- 0.34219 0.34790 0.34795 0.34807 0.34811 Eigenvalues --- 0.34814 0.34817 0.34821 0.34824 0.34829 Eigenvalues --- 0.34869 0.34957 0.35206 0.35930 0.36112 Eigenvalues --- 0.38285 0.38395 0.39754 0.40611 0.41812 Eigenvalues --- 0.41821 0.42184 0.43271 0.44140 0.44621 Eigenvalues --- 0.49348 0.60210 0.647861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.69169461D-04 EMin= 1.49478986D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04503048 RMS(Int)= 0.00053017 Iteration 2 RMS(Cart)= 0.00092713 RMS(Int)= 0.00008546 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008546 Iteration 1 RMS(Cart)= 0.00005504 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00002787 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00001371 Iteration 4 RMS(Cart)= 0.00000715 RMS(Int)= 0.00001460 Iteration 5 RMS(Cart)= 0.00000362 RMS(Int)= 0.00001507 Iteration 6 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001532 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55800 -0.00041 0.00000 -0.00275 -0.00275 2.55525 R2 2.76471 0.00015 0.00000 0.00161 0.00161 2.76632 R3 2.06135 0.00001 0.00000 -0.00008 -0.00008 2.06126 R4 2.73330 0.00209 0.00000 0.00898 0.00898 2.74227 R5 2.05948 0.00017 0.00000 0.00059 0.00059 2.06007 R6 2.55799 -0.00041 0.00000 -0.00273 -0.00273 2.55526 R7 2.05948 0.00017 0.00000 0.00055 0.00055 2.06003 R8 2.76472 0.00015 0.00000 0.00150 0.00150 2.76621 R9 2.06135 0.00001 0.00000 -0.00009 -0.00009 2.06126 R10 2.66202 -0.00051 0.00000 -0.00145 -0.00145 2.66057 R11 2.66429 -0.00010 0.00000 -0.00062 -0.00062 2.66367 R12 2.63295 -0.00011 0.00000 -0.00010 -0.00010 2.63285 R13 2.05565 -0.00005 0.00000 -0.00015 -0.00015 2.05549 R14 2.63726 -0.00012 0.00000 -0.00034 -0.00034 2.63691 R15 2.05457 -0.00025 0.00000 -0.00066 -0.00066 2.05390 R16 2.64384 -0.00046 0.00000 -0.00091 -0.00091 2.64292 R17 2.05347 -0.00008 0.00000 -0.00021 -0.00021 2.05326 R18 2.62870 -0.00013 0.00000 -0.00014 -0.00014 2.62856 R19 2.05425 -0.00005 0.00000 -0.00014 -0.00014 2.05411 R20 2.05306 -0.00024 0.00000 -0.00063 -0.00063 2.05243 R21 2.66428 -0.00010 0.00000 -0.00066 -0.00066 2.66362 R22 2.66201 -0.00050 0.00000 -0.00139 -0.00139 2.66062 R23 2.62873 -0.00014 0.00000 -0.00013 -0.00013 2.62859 R24 2.05307 -0.00024 0.00000 -0.00063 -0.00063 2.05244 R25 2.64383 -0.00045 0.00000 -0.00093 -0.00093 2.64290 R26 2.05425 -0.00005 0.00000 -0.00014 -0.00014 2.05410 R27 2.63726 -0.00012 0.00000 -0.00029 -0.00029 2.63697 R28 2.05347 -0.00008 0.00000 -0.00021 -0.00021 2.05326 R29 2.63294 -0.00011 0.00000 -0.00009 -0.00009 2.63286 R30 2.05457 -0.00025 0.00000 -0.00065 -0.00065 2.05391 R31 2.05565 -0.00005 0.00000 -0.00015 -0.00015 2.05550 A1 2.22829 -0.00018 0.00000 -0.00182 -0.00182 2.22646 A2 2.05105 0.00020 0.00000 0.00169 0.00169 2.05274 A3 2.00384 -0.00002 0.00000 0.00013 0.00013 2.00397 A4 2.15449 0.00097 0.00000 0.00493 0.00455 2.15904 A5 2.07528 0.00150 0.00000 0.01013 0.00977 2.08505 A6 2.03250 -0.00147 0.00000 -0.00527 -0.00568 2.02682 A7 2.15464 0.00093 0.00000 0.00428 0.00390 2.15854 A8 2.03237 -0.00145 0.00000 -0.00498 -0.00539 2.02698 A9 2.07529 0.00152 0.00000 0.01045 0.01010 2.08538 A10 2.22823 -0.00014 0.00000 -0.00134 -0.00134 2.22689 A11 2.05108 0.00018 0.00000 0.00134 0.00134 2.05242 A12 2.00387 -0.00004 0.00000 -0.00000 -0.00001 2.00387 A13 2.07394 -0.00018 0.00000 -0.00049 -0.00049 2.07345 A14 2.15468 0.00022 0.00000 0.00022 0.00022 2.15490 A15 2.05457 -0.00003 0.00000 0.00027 0.00027 2.05484 A16 2.11820 -0.00004 0.00000 -0.00033 -0.00033 2.11787 A17 2.07629 -0.00002 0.00000 0.00010 0.00010 2.07639 A18 2.08869 0.00006 0.00000 0.00023 0.00023 2.08892 A19 2.09584 0.00009 0.00000 0.00026 0.00026 2.09610 A20 2.08993 -0.00005 0.00000 -0.00028 -0.00028 2.08965 A21 2.09741 -0.00003 0.00000 0.00002 0.00002 2.09743 A22 2.08383 -0.00004 0.00000 -0.00009 -0.00009 2.08373 A23 2.10033 0.00007 0.00000 0.00030 0.00030 2.10063 A24 2.09902 -0.00002 0.00000 -0.00020 -0.00020 2.09882 A25 2.10323 -0.00005 0.00000 -0.00024 -0.00024 2.10299 A26 2.09372 -0.00001 0.00000 -0.00003 -0.00003 2.09369 A27 2.08623 0.00006 0.00000 0.00026 0.00026 2.08650 A28 2.11069 0.00008 0.00000 0.00013 0.00013 2.11082 A29 2.09239 -0.00000 0.00000 -0.00015 -0.00015 2.09224 A30 2.08009 -0.00008 0.00000 0.00001 0.00001 2.08010 A31 2.15471 0.00018 0.00000 0.00004 0.00004 2.15475 A32 2.07388 -0.00015 0.00000 -0.00034 -0.00034 2.07354 A33 2.05459 -0.00003 0.00000 0.00030 0.00030 2.05489 A34 2.11067 0.00009 0.00000 0.00016 0.00016 2.11083 A35 2.09238 -0.00001 0.00000 -0.00021 -0.00021 2.09217 A36 2.08012 -0.00008 0.00000 0.00004 0.00004 2.08016 A37 2.10324 -0.00005 0.00000 -0.00027 -0.00027 2.10297 A38 2.08623 0.00007 0.00000 0.00025 0.00025 2.08648 A39 2.09372 -0.00001 0.00000 0.00001 0.00001 2.09373 A40 2.08383 -0.00004 0.00000 -0.00008 -0.00008 2.08375 A41 2.09903 -0.00003 0.00000 -0.00015 -0.00015 2.09887 A42 2.10032 0.00007 0.00000 0.00023 0.00023 2.10056 A43 2.09583 0.00009 0.00000 0.00028 0.00028 2.09611 A44 2.09742 -0.00003 0.00000 -0.00005 -0.00005 2.09736 A45 2.08994 -0.00005 0.00000 -0.00022 -0.00022 2.08971 A46 2.11820 -0.00005 0.00000 -0.00039 -0.00039 2.11781 A47 2.07629 -0.00002 0.00000 0.00013 0.00013 2.07642 A48 2.08870 0.00006 0.00000 0.00025 0.00025 2.08895 D1 3.01714 0.00255 0.00000 0.02237 0.02253 3.03967 D2 0.10184 -0.00263 0.00000 -0.02923 -0.02940 0.07244 D3 -0.12715 0.00231 0.00000 0.01985 0.02001 -0.10714 D4 -3.04245 -0.00286 0.00000 -0.03175 -0.03191 -3.07436 D5 0.05466 -0.00004 0.00000 0.01718 0.01718 0.07184 D6 -3.08562 -0.00002 0.00000 0.01781 0.01781 -3.06781 D7 -3.08430 0.00019 0.00000 0.01964 0.01964 -3.06466 D8 0.05861 0.00021 0.00000 0.02027 0.02027 0.07887 D9 -2.51328 -0.00892 0.00000 0.00000 0.00000 -2.51327 D10 0.40726 -0.00351 0.00000 0.05208 0.05199 0.45924 D11 0.40713 -0.00351 0.00000 0.05224 0.05215 0.45928 D12 -2.95552 0.00190 0.00000 0.10432 0.10413 -2.85139 D13 3.01712 0.00255 0.00000 0.02222 0.02238 3.03950 D14 -0.12745 0.00232 0.00000 0.01980 0.01996 -0.10748 D15 0.10170 -0.00262 0.00000 -0.02921 -0.02938 0.07233 D16 -3.04286 -0.00286 0.00000 -0.03163 -0.03180 -3.07466 D17 -3.08815 -0.00001 0.00000 0.01900 0.01900 -3.06915 D18 0.05213 -0.00004 0.00000 0.01830 0.01830 0.07043 D19 0.05635 0.00022 0.00000 0.02136 0.02136 0.07770 D20 -3.08656 0.00019 0.00000 0.02066 0.02066 -3.06590 D21 3.13678 -0.00004 0.00000 -0.00192 -0.00192 3.13486 D22 -0.00282 -0.00003 0.00000 -0.00130 -0.00130 -0.00412 D23 -0.00357 -0.00001 0.00000 -0.00126 -0.00126 -0.00484 D24 3.14002 -0.00001 0.00000 -0.00064 -0.00064 3.13938 D25 -3.13745 0.00003 0.00000 0.00178 0.00178 -3.13567 D26 0.00980 0.00007 0.00000 0.00388 0.00388 0.01368 D27 0.00284 0.00001 0.00000 0.00109 0.00109 0.00393 D28 -3.13309 0.00004 0.00000 0.00318 0.00318 -3.12991 D29 0.00183 0.00001 0.00000 0.00064 0.00064 0.00246 D30 -3.14065 0.00000 0.00000 0.00030 0.00030 -3.14034 D31 3.14141 0.00001 0.00000 0.00001 0.00001 3.14142 D32 -0.00106 -0.00001 0.00000 -0.00032 -0.00032 -0.00139 D33 0.00074 -0.00000 0.00000 0.00020 0.00020 0.00094 D34 3.14044 -0.00001 0.00000 -0.00036 -0.00036 3.14008 D35 -3.13997 0.00001 0.00000 0.00053 0.00053 -3.13943 D36 -0.00027 -0.00000 0.00000 -0.00002 -0.00002 -0.00029 D37 -0.00145 -0.00000 0.00000 -0.00037 -0.00037 -0.00182 D38 3.13823 -0.00001 0.00000 -0.00118 -0.00118 3.13705 D39 -3.14115 0.00000 0.00000 0.00019 0.00019 -3.14097 D40 -0.00147 -0.00000 0.00000 -0.00063 -0.00063 -0.00209 D41 -0.00038 0.00000 0.00000 -0.00029 -0.00029 -0.00067 D42 3.13559 -0.00003 0.00000 -0.00237 -0.00237 3.13322 D43 -3.14008 0.00001 0.00000 0.00052 0.00052 -3.13956 D44 -0.00411 -0.00002 0.00000 -0.00156 -0.00156 -0.00567 D45 -3.13724 0.00003 0.00000 0.00158 0.00158 -3.13566 D46 0.01021 0.00006 0.00000 0.00378 0.00378 0.01398 D47 0.00305 0.00001 0.00000 0.00096 0.00096 0.00401 D48 -3.13269 0.00004 0.00000 0.00315 0.00315 -3.12953 D49 3.13657 -0.00004 0.00000 -0.00184 -0.00184 3.13474 D50 -0.00289 -0.00003 0.00000 -0.00117 -0.00117 -0.00406 D51 -0.00378 -0.00001 0.00000 -0.00124 -0.00124 -0.00502 D52 3.13994 -0.00001 0.00000 -0.00057 -0.00057 3.13936 D53 -0.00046 0.00000 0.00000 -0.00012 -0.00012 -0.00058 D54 -3.14005 0.00001 0.00000 0.00054 0.00054 -3.13950 D55 3.13532 -0.00003 0.00000 -0.00230 -0.00230 3.13302 D56 -0.00427 -0.00002 0.00000 -0.00164 -0.00164 -0.00590 D57 -0.00152 -0.00000 0.00000 -0.00046 -0.00046 -0.00199 D58 -3.14113 0.00001 0.00000 0.00015 0.00015 -3.14097 D59 3.13806 -0.00001 0.00000 -0.00113 -0.00113 3.13692 D60 -0.00155 -0.00000 0.00000 -0.00052 -0.00052 -0.00206 D61 0.00081 -0.00000 0.00000 0.00019 0.00019 0.00100 D62 -3.13987 0.00001 0.00000 0.00060 0.00060 -3.13928 D63 3.14041 -0.00001 0.00000 -0.00043 -0.00043 3.13998 D64 -0.00027 -0.00000 0.00000 -0.00002 -0.00002 -0.00029 D65 0.00190 0.00001 0.00000 0.00069 0.00069 0.00259 D66 3.14135 0.00001 0.00000 0.00001 0.00001 3.14137 D67 -3.14060 0.00000 0.00000 0.00028 0.00028 -3.14032 D68 -0.00115 -0.00000 0.00000 -0.00039 -0.00039 -0.00154 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.170399 0.001800 NO RMS Displacement 0.045096 0.001200 NO Predicted change in Energy=-2.437085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208578 -0.672516 -0.179036 2 6 0 0.823714 0.178726 0.016272 3 6 0 2.041614 -0.180299 0.718877 4 6 0 2.725919 0.670837 1.516189 5 6 0 3.888403 0.370451 2.353542 6 6 0 4.406407 1.383025 3.183350 7 6 0 5.505833 1.152826 4.007607 8 6 0 6.120009 -0.100060 4.021290 9 6 0 5.622224 -1.117438 3.200824 10 6 0 4.523918 -0.887453 2.378847 11 1 0 4.159879 -1.690376 1.744498 12 1 0 6.096141 -2.095673 3.200988 13 1 0 6.978521 -0.283806 4.661419 14 1 0 5.883375 1.953227 4.638580 15 1 0 3.932693 2.362160 3.178100 16 1 0 2.392577 1.708840 1.551107 17 6 0 -1.514978 -0.371138 -0.766756 18 6 0 -1.853859 0.887239 -1.303795 19 6 0 -3.114796 1.118361 -1.843680 20 6 0 -4.074946 0.101678 -1.864791 21 6 0 -3.756757 -1.151738 -1.340467 22 6 0 -2.493254 -1.383118 -0.800873 23 1 0 -2.252441 -2.362619 -0.393775 24 1 0 -4.492553 -1.951601 -1.352319 25 1 0 -5.058528 0.286233 -2.287967 26 1 0 -3.351247 2.096950 -2.253550 27 1 0 -1.121781 1.689539 -1.305628 28 1 0 -0.072122 -1.710977 0.125540 29 1 0 0.698670 1.235966 -0.218278 30 1 0 2.308284 -1.237247 0.708386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352179 0.000000 3 C 2.472224 1.451149 0.000000 4 C 3.645498 2.471903 1.352188 0.000000 5 C 4.928183 3.859003 2.527070 1.463818 0.000000 6 C 6.068688 4.931166 3.756308 2.471978 1.407912 7 C 7.315350 6.229114 4.959211 3.763961 2.442155 8 C 7.617182 6.645949 5.248397 4.288317 2.825390 9 C 6.754233 5.903144 4.456350 3.797961 2.436767 10 C 5.383817 4.517744 3.068778 2.530860 1.409554 11 H 4.880516 4.196463 2.796297 2.771948 2.166019 12 H 7.293794 6.566110 5.125302 4.674455 3.416729 13 H 8.673840 7.724829 6.318814 5.374797 3.911928 14 H 8.198527 7.079177 5.888559 4.622053 3.421475 15 H 6.134309 4.942700 4.010991 2.660606 2.156099 16 H 3.928137 2.675499 2.093950 1.090773 2.161639 17 C 1.463872 2.526849 3.859128 4.927753 6.283529 18 C 2.530784 3.068218 4.517250 5.382704 6.827647 19 C 3.797945 4.455805 5.902693 6.752995 8.198832 20 C 4.288350 5.247972 6.645838 7.616215 9.015626 21 C 3.764060 4.958991 6.229422 7.314871 8.626195 22 C 2.472121 3.756243 4.931678 6.068548 7.331500 23 H 2.660815 4.011148 4.943625 6.134646 7.261363 24 H 4.622239 5.888466 7.079739 8.198284 9.453347 25 H 5.374831 6.318374 7.724687 8.672781 10.079597 26 H 4.674389 5.124644 6.565374 7.292233 8.753207 27 H 2.771724 2.795519 4.195471 4.879057 6.342827 28 H 1.090774 2.094144 2.676360 3.928864 4.998209 29 H 2.113514 1.090140 2.165078 2.727174 4.187812 30 H 2.727826 2.165168 1.090121 2.113705 2.790700 6 7 8 9 10 6 C 0.000000 7 C 1.393244 0.000000 8 C 2.416220 1.395393 0.000000 9 C 2.780437 2.412166 1.398575 0.000000 10 C 2.411660 2.789221 2.421800 1.390976 0.000000 11 H 3.402479 3.875184 3.399264 2.141867 1.086097 12 H 3.867409 3.398800 2.157762 1.086987 2.146531 13 H 3.402762 2.158748 1.086541 2.160515 3.405819 14 H 2.150409 1.086879 2.157088 3.400636 3.876078 15 H 1.087721 2.150660 3.399683 3.868156 3.398284 16 H 2.612639 4.004486 4.823658 4.597829 3.459553 17 C 7.330976 8.626053 9.016202 8.199896 6.828591 18 C 7.718238 9.080010 9.639184 8.955564 7.575449 19 C 9.050390 10.418924 11.007454 10.333505 8.955611 20 C 9.952835 11.286333 11.773860 11.008261 9.639881 21 C 9.670945 10.941137 11.287381 10.420642 9.081449 22 C 8.433914 9.671499 9.954286 9.052356 7.719910 23 H 8.435990 9.587561 9.731901 8.745397 7.468774 24 H 10.530124 11.761547 12.038702 11.123653 9.815842 25 H 10.987413 12.328461 12.841948 12.090309 10.722871 26 H 9.500040 10.887668 11.571740 10.982061 9.611659 27 H 7.127814 8.511392 9.166365 8.583054 7.217351 28 H 6.243418 7.374645 7.490955 6.498864 5.184512 29 H 5.033886 6.401080 7.010693 6.439732 5.087876 30 H 4.170538 5.178960 5.176657 4.148349 2.796753 11 12 13 14 15 11 H 0.000000 12 H 2.456571 0.000000 13 H 4.293205 2.488838 0.000000 14 H 4.962055 4.301805 2.490820 0.000000 15 H 4.304634 4.955129 4.298656 2.470908 0.000000 16 H 3.836069 5.559929 5.888596 4.666678 2.333643 17 C 6.344351 8.754778 10.080289 9.452827 7.260159 18 C 7.218118 9.612145 10.722223 9.813915 7.466388 19 C 8.583992 10.982716 12.089559 11.121320 8.742563 20 C 9.167921 11.573309 12.842086 12.037036 9.729482 21 C 8.513534 10.890153 12.329726 11.761035 9.586060 22 C 7.130043 9.502649 10.989070 10.530278 8.435172 23 H 6.792789 9.093537 10.727867 10.494886 8.563744 24 H 9.193645 11.527090 13.058795 12.601525 10.493712 25 H 10.254111 12.658150 13.910768 13.056843 10.725176 26 H 9.313712 11.686882 12.656576 11.523903 9.090046 27 H 6.973021 9.313206 10.252543 9.191047 6.789988 28 H 4.531146 6.903176 8.504269 8.322371 6.476658 29 H 4.939223 7.205823 8.096769 7.140356 4.823131 30 H 2.169622 4.614956 6.192466 6.197324 4.657673 16 17 18 19 20 16 H 0.000000 17 C 4.996777 0.000000 18 C 5.182443 1.409527 0.000000 19 C 6.496491 2.436759 1.390991 0.000000 20 C 7.488671 2.825363 2.421787 1.398564 0.000000 21 C 7.372816 2.442141 2.789228 2.412195 1.395425 22 C 6.242064 1.407939 2.411697 2.780496 2.416256 23 H 6.475766 2.156146 3.398321 3.868218 3.399732 24 H 8.320681 3.421506 3.876091 3.400635 2.157076 25 H 8.501839 3.911901 3.405834 2.160538 1.086541 26 H 6.900548 3.416709 2.146533 1.086985 2.157773 27 H 4.529020 2.165959 1.086106 2.141928 3.399287 28 H 4.449958 2.161757 3.459525 4.597918 4.823872 29 H 2.494725 2.789955 2.795597 4.147082 5.175426 30 H 3.065406 4.188498 5.087804 6.439855 7.011390 21 22 23 24 25 21 C 0.000000 22 C 1.393247 0.000000 23 H 2.150680 1.087723 0.000000 24 H 1.086885 2.150456 2.471001 0.000000 25 H 2.158732 3.402765 4.298663 2.490716 0.000000 26 H 3.398842 3.867466 4.955188 4.301809 2.488913 27 H 3.875199 3.402490 4.304632 4.962075 4.293278 28 H 4.004805 2.612971 2.334121 4.667138 5.888812 29 H 5.177960 4.169820 4.657217 6.196405 6.191199 30 H 6.402330 5.035267 4.825084 7.142002 8.097472 26 27 28 29 30 26 H 0.000000 27 H 2.456636 0.000000 28 H 5.559949 3.835823 0.000000 29 H 4.613616 2.168433 3.065420 0.000000 30 H 7.205569 4.938388 2.496089 3.092951 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3897267 0.1459115 0.1398518 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.3036536590 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002913 -0.000025 0.005068 Rot= 1.000000 0.000020 -0.000007 0.000030 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.112264312 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003148282 -0.002100063 -0.006229869 2 6 -0.002904571 0.004537328 0.006556584 3 6 -0.004245709 -0.004543635 0.005807825 4 6 0.003804963 0.002121251 -0.005856126 5 6 0.000048269 -0.000023006 -0.000033322 6 6 -0.000004830 0.000013447 0.000003348 7 6 0.000003330 0.000027795 0.000017121 8 6 0.000001823 -0.000026394 0.000010484 9 6 0.000008343 -0.000003916 -0.000002554 10 6 -0.000006233 0.000012982 -0.000000440 11 1 0.000003857 -0.000002945 -0.000002899 12 1 0.000004387 0.000000047 0.000002177 13 1 0.000003300 0.000003372 -0.000000408 14 1 0.000010284 -0.000005099 0.000004237 15 1 -0.000004775 0.000001688 -0.000000064 16 1 -0.000017190 -0.000008089 0.000016221 17 6 0.000015019 -0.000013252 -0.000042765 18 6 -0.000005301 -0.000010122 -0.000013386 19 6 0.000006773 0.000007944 0.000007992 20 6 -0.000008769 -0.000003583 0.000003036 21 6 -0.000018703 -0.000011371 -0.000009091 22 6 0.000004075 0.000010545 0.000012341 23 1 0.000004670 -0.000000986 0.000000379 24 1 -0.000003071 0.000004328 -0.000001170 25 1 0.000000092 0.000003095 -0.000003121 26 1 -0.000007265 0.000000204 -0.000004263 27 1 -0.000013764 0.000004248 -0.000005229 28 1 0.000003769 0.000014028 0.000021681 29 1 0.000126498 -0.000053029 -0.000105419 30 1 0.000042446 0.000043189 -0.000153297 ------------------------------------------------------------------- Cartesian Forces: Max 0.006556584 RMS 0.001669624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007667106 RMS 0.000900989 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 19 out of 31 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= -2.53D-04 DEPred=-2.44D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.9424D+00 4.7744D-01 Trust test= 1.04D+00 RLast= 1.59D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00201 0.01542 0.01598 0.01634 Eigenvalues --- 0.01749 0.01753 0.01760 0.01764 0.01766 Eigenvalues --- 0.01791 0.01945 0.02037 0.02073 0.02205 Eigenvalues --- 0.02250 0.02352 0.02385 0.02423 0.02609 Eigenvalues --- 0.02652 0.02672 0.02719 0.02774 0.02863 Eigenvalues --- 0.03217 0.11717 0.12028 0.13049 0.13692 Eigenvalues --- 0.14262 0.15244 0.15757 0.15959 0.15978 Eigenvalues --- 0.15989 0.16002 0.16007 0.16036 0.16111 Eigenvalues --- 0.17629 0.18325 0.20713 0.21660 0.21878 Eigenvalues --- 0.21996 0.22120 0.22300 0.22704 0.23717 Eigenvalues --- 0.24545 0.27717 0.31943 0.32954 0.33943 Eigenvalues --- 0.34211 0.34789 0.34795 0.34807 0.34811 Eigenvalues --- 0.34814 0.34817 0.34821 0.34824 0.34829 Eigenvalues --- 0.34869 0.34959 0.35181 0.35915 0.36110 Eigenvalues --- 0.38284 0.38393 0.39751 0.40611 0.41803 Eigenvalues --- 0.41820 0.42183 0.43267 0.44143 0.44617 Eigenvalues --- 0.49384 0.60228 0.647861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.70731814D-06 EMin= 1.49265202D-03 Quartic linear search produced a step of 0.08887. Iteration 1 RMS(Cart)= 0.01052929 RMS(Int)= 0.00002892 Iteration 2 RMS(Cart)= 0.00004913 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000146 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55525 -0.00016 -0.00024 -0.00021 -0.00046 2.55479 R2 2.76632 0.00004 0.00014 0.00002 0.00016 2.76648 R3 2.06126 -0.00001 -0.00001 -0.00002 -0.00003 2.06123 R4 2.74227 0.00021 0.00080 0.00028 0.00107 2.74335 R5 2.06007 -0.00004 0.00005 -0.00020 -0.00015 2.05992 R6 2.55526 -0.00016 -0.00024 -0.00023 -0.00047 2.55479 R7 2.06003 -0.00003 0.00005 -0.00016 -0.00011 2.05992 R8 2.76621 0.00005 0.00013 0.00013 0.00027 2.76648 R9 2.06126 -0.00000 -0.00001 -0.00001 -0.00002 2.06124 R10 2.66057 0.00003 -0.00013 0.00017 0.00004 2.66061 R11 2.66367 0.00000 -0.00005 -0.00002 -0.00007 2.66360 R12 2.63285 0.00003 -0.00001 0.00007 0.00006 2.63291 R13 2.05549 0.00000 -0.00001 0.00002 0.00001 2.05550 R14 2.63691 0.00002 -0.00003 0.00008 0.00005 2.63696 R15 2.05390 0.00000 -0.00006 0.00006 0.00001 2.05391 R16 2.64292 0.00000 -0.00008 0.00006 -0.00002 2.64291 R17 2.05326 0.00000 -0.00002 0.00002 0.00000 2.05327 R18 2.62856 0.00002 -0.00001 0.00006 0.00005 2.62861 R19 2.05411 0.00000 -0.00001 0.00001 0.00000 2.05411 R20 2.05243 0.00000 -0.00006 0.00007 0.00002 2.05244 R21 2.66362 0.00002 -0.00006 0.00002 -0.00004 2.66358 R22 2.66062 0.00001 -0.00012 0.00010 -0.00003 2.66059 R23 2.62859 0.00001 -0.00001 0.00004 0.00003 2.62862 R24 2.05244 -0.00001 -0.00006 0.00006 0.00000 2.05245 R25 2.64290 0.00000 -0.00008 0.00008 -0.00000 2.64290 R26 2.05410 0.00000 -0.00001 0.00002 0.00001 2.05411 R27 2.63697 -0.00000 -0.00003 0.00002 -0.00000 2.63697 R28 2.05326 0.00000 -0.00002 0.00002 0.00001 2.05327 R29 2.63286 0.00002 -0.00001 0.00006 0.00005 2.63291 R30 2.05391 -0.00000 -0.00006 0.00005 -0.00000 2.05391 R31 2.05550 0.00000 -0.00001 0.00002 0.00001 2.05550 A1 2.22646 0.00009 -0.00016 0.00047 0.00031 2.22677 A2 2.05274 -0.00006 0.00015 -0.00039 -0.00024 2.05250 A3 2.00397 -0.00003 0.00001 -0.00008 -0.00007 2.00390 A4 2.15904 0.00007 0.00040 -0.00090 -0.00053 2.15851 A5 2.08505 0.00066 0.00087 0.00028 0.00112 2.08617 A6 2.02682 -0.00017 -0.00050 0.00067 0.00013 2.02695 A7 2.15854 0.00013 0.00035 -0.00043 -0.00012 2.15842 A8 2.02698 -0.00019 -0.00048 0.00048 -0.00004 2.02694 A9 2.08538 0.00062 0.00090 0.00006 0.00092 2.08631 A10 2.22689 0.00001 -0.00012 0.00013 0.00001 2.22690 A11 2.05242 -0.00001 0.00012 -0.00016 -0.00004 2.05238 A12 2.00387 -0.00000 -0.00000 0.00003 0.00003 2.00389 A13 2.07345 -0.00001 -0.00004 0.00007 0.00003 2.07348 A14 2.15490 0.00001 0.00002 -0.00007 -0.00005 2.15485 A15 2.05484 -0.00001 0.00002 -0.00001 0.00002 2.05486 A16 2.11787 0.00000 -0.00003 0.00002 -0.00001 2.11786 A17 2.07639 -0.00000 0.00001 -0.00001 -0.00000 2.07639 A18 2.08892 0.00000 0.00002 -0.00001 0.00001 2.08893 A19 2.09610 -0.00001 0.00002 -0.00005 -0.00003 2.09607 A20 2.08965 0.00002 -0.00003 0.00011 0.00009 2.08974 A21 2.09743 -0.00001 0.00000 -0.00006 -0.00006 2.09738 A22 2.08373 0.00000 -0.00001 0.00002 0.00002 2.08375 A23 2.10063 -0.00000 0.00003 -0.00007 -0.00005 2.10059 A24 2.09882 0.00000 -0.00002 0.00005 0.00003 2.09885 A25 2.10299 0.00000 -0.00002 0.00002 -0.00000 2.10299 A26 2.09369 -0.00001 -0.00000 0.00000 -0.00000 2.09369 A27 2.08650 0.00000 0.00002 -0.00002 0.00000 2.08650 A28 2.11082 0.00001 0.00001 -0.00000 0.00001 2.11083 A29 2.09224 0.00000 -0.00001 0.00002 0.00001 2.09224 A30 2.08010 -0.00001 0.00000 -0.00002 -0.00002 2.08008 A31 2.15475 0.00006 0.00000 0.00005 0.00006 2.15481 A32 2.07354 -0.00004 -0.00003 -0.00003 -0.00006 2.07349 A33 2.05489 -0.00002 0.00003 -0.00002 0.00000 2.05489 A34 2.11083 0.00001 0.00001 -0.00002 -0.00001 2.11082 A35 2.09217 0.00001 -0.00002 0.00005 0.00003 2.09220 A36 2.08016 -0.00002 0.00000 -0.00003 -0.00002 2.08014 A37 2.10297 0.00001 -0.00002 0.00003 0.00001 2.10298 A38 2.08648 0.00000 0.00002 0.00000 0.00003 2.08651 A39 2.09373 -0.00001 0.00000 -0.00004 -0.00003 2.09370 A40 2.08375 -0.00000 -0.00001 0.00002 0.00001 2.08376 A41 2.09887 -0.00000 -0.00001 -0.00000 -0.00002 2.09886 A42 2.10056 0.00000 0.00002 -0.00001 0.00001 2.10057 A43 2.09611 -0.00001 0.00002 -0.00007 -0.00004 2.09607 A44 2.09736 -0.00000 -0.00000 -0.00000 -0.00001 2.09736 A45 2.08971 0.00001 -0.00002 0.00007 0.00005 2.08976 A46 2.11781 0.00002 -0.00003 0.00006 0.00003 2.11784 A47 2.07642 -0.00001 0.00001 -0.00003 -0.00001 2.07641 A48 2.08895 -0.00000 0.00002 -0.00004 -0.00001 2.08893 D1 3.03967 0.00199 0.00200 0.00206 0.00408 3.04375 D2 0.07244 -0.00192 -0.00261 0.00157 -0.00106 0.07139 D3 -0.10714 0.00199 0.00178 0.00300 0.00480 -0.10234 D4 -3.07436 -0.00193 -0.00284 0.00251 -0.00034 -3.07470 D5 0.07184 0.00000 0.00153 0.00429 0.00582 0.07766 D6 -3.06781 0.00001 0.00158 0.00411 0.00570 -3.06211 D7 -3.06466 0.00001 0.00175 0.00338 0.00512 -3.05954 D8 0.07887 0.00001 0.00180 0.00319 0.00500 0.08387 D9 -2.51327 -0.00767 0.00000 0.00000 -0.00000 -2.51327 D10 0.45924 -0.00379 0.00462 0.00077 0.00538 0.46463 D11 0.45928 -0.00380 0.00463 0.00044 0.00507 0.46435 D12 -2.85139 0.00008 0.00925 0.00121 0.01045 -2.84094 D13 3.03950 0.00200 0.00199 0.00233 0.00434 3.04383 D14 -0.10748 0.00200 0.00177 0.00328 0.00507 -0.10242 D15 0.07233 -0.00192 -0.00261 0.00150 -0.00113 0.07120 D16 -3.07466 -0.00193 -0.00283 0.00245 -0.00039 -3.07505 D17 -3.06915 0.00001 0.00169 0.00454 0.00622 -3.06293 D18 0.07043 0.00001 0.00163 0.00470 0.00632 0.07675 D19 0.07770 0.00001 0.00190 0.00361 0.00551 0.08321 D20 -3.06590 0.00001 0.00184 0.00377 0.00561 -3.06029 D21 3.13486 -0.00001 -0.00017 -0.00022 -0.00039 3.13447 D22 -0.00412 -0.00000 -0.00012 0.00002 -0.00010 -0.00421 D23 -0.00484 -0.00000 -0.00011 -0.00037 -0.00048 -0.00532 D24 3.13938 0.00000 -0.00006 -0.00013 -0.00019 3.13918 D25 -3.13567 0.00000 0.00016 0.00021 0.00037 -3.13530 D26 0.01368 0.00001 0.00034 0.00053 0.00087 0.01455 D27 0.00393 0.00000 0.00010 0.00037 0.00047 0.00440 D28 -3.12991 0.00000 0.00028 0.00069 0.00097 -3.12894 D29 0.00246 0.00000 0.00006 0.00013 0.00018 0.00264 D30 -3.14034 0.00000 0.00003 0.00009 0.00012 -3.14022 D31 3.14142 -0.00000 0.00000 -0.00011 -0.00011 3.14131 D32 -0.00139 -0.00000 -0.00003 -0.00014 -0.00017 -0.00156 D33 0.00094 0.00000 0.00002 0.00013 0.00015 0.00109 D34 3.14008 -0.00000 -0.00003 -0.00012 -0.00016 3.13993 D35 -3.13943 0.00000 0.00005 0.00016 0.00021 -3.13922 D36 -0.00029 -0.00000 -0.00000 -0.00009 -0.00009 -0.00038 D37 -0.00182 -0.00000 -0.00003 -0.00013 -0.00016 -0.00198 D38 3.13705 -0.00000 -0.00011 -0.00031 -0.00041 3.13664 D39 -3.14097 0.00000 0.00002 0.00012 0.00014 -3.14083 D40 -0.00209 0.00000 -0.00006 -0.00006 -0.00011 -0.00221 D41 -0.00067 0.00000 -0.00003 -0.00013 -0.00015 -0.00083 D42 3.13322 0.00000 -0.00021 -0.00044 -0.00065 3.13256 D43 -3.13956 0.00000 0.00005 0.00005 0.00010 -3.13946 D44 -0.00567 -0.00000 -0.00014 -0.00026 -0.00040 -0.00607 D45 -3.13566 0.00001 0.00014 0.00019 0.00033 -3.13533 D46 0.01398 0.00000 0.00034 0.00036 0.00070 0.01468 D47 0.00401 0.00000 0.00009 0.00037 0.00045 0.00446 D48 -3.12953 -0.00000 0.00028 0.00054 0.00082 -3.12871 D49 3.13474 -0.00000 -0.00016 -0.00010 -0.00027 3.13447 D50 -0.00406 -0.00000 -0.00010 0.00000 -0.00010 -0.00416 D51 -0.00502 0.00000 -0.00011 -0.00028 -0.00039 -0.00541 D52 3.13936 -0.00000 -0.00005 -0.00017 -0.00022 3.13914 D53 -0.00058 -0.00000 -0.00001 -0.00023 -0.00024 -0.00082 D54 -3.13950 -0.00000 0.00005 0.00002 0.00007 -3.13943 D55 3.13302 0.00000 -0.00020 -0.00041 -0.00061 3.13240 D56 -0.00590 0.00000 -0.00015 -0.00016 -0.00030 -0.00621 D57 -0.00199 0.00000 -0.00004 -0.00000 -0.00005 -0.00203 D58 -3.14097 0.00000 0.00001 0.00015 0.00017 -3.14081 D59 3.13692 -0.00000 -0.00010 -0.00026 -0.00036 3.13657 D60 -0.00206 0.00000 -0.00005 -0.00010 -0.00015 -0.00221 D61 0.00100 0.00000 0.00002 0.00009 0.00011 0.00111 D62 -3.13928 -0.00000 0.00005 0.00004 0.00009 -3.13919 D63 3.13998 0.00000 -0.00004 -0.00006 -0.00010 3.13988 D64 -0.00029 -0.00000 -0.00000 -0.00012 -0.00012 -0.00041 D65 0.00259 -0.00000 0.00006 0.00005 0.00011 0.00270 D66 3.14137 -0.00000 0.00000 -0.00006 -0.00006 3.14131 D67 -3.14032 0.00000 0.00002 0.00011 0.00013 -3.14019 D68 -0.00154 0.00000 -0.00003 -0.00000 -0.00004 -0.00158 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.041574 0.001800 NO RMS Displacement 0.010529 0.001200 NO Predicted change in Energy=-2.801243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212080 -0.670608 -0.173392 2 6 0 0.820412 0.180059 0.021700 3 6 0 2.038360 -0.180220 0.724753 4 6 0 2.723081 0.670243 1.522002 5 6 0 3.888329 0.370086 2.355835 6 6 0 4.402056 1.379485 3.192180 7 6 0 5.503493 1.149107 4.013752 8 6 0 6.124118 -0.100692 4.017909 9 6 0 5.630873 -1.114695 3.190566 10 6 0 4.530553 -0.884524 2.371297 11 1 0 4.170493 -1.684556 1.731037 12 1 0 6.110055 -2.090334 3.183023 13 1 0 6.984288 -0.284491 4.655797 14 1 0 5.877631 1.946903 4.650035 15 1 0 3.923221 2.356142 3.194415 16 1 0 2.387564 1.707405 1.560511 17 6 0 -1.516861 -0.370239 -0.765424 18 6 0 -1.851206 0.884463 -1.313733 19 6 0 -3.110894 1.114868 -1.856871 20 6 0 -4.074159 0.101008 -1.870345 21 6 0 -3.760369 -1.148903 -1.335123 22 6 0 -2.498122 -1.379526 -0.792202 23 1 0 -2.260735 -2.356264 -0.376537 24 1 0 -4.498602 -1.946581 -1.341029 25 1 0 -5.056684 0.284966 -2.296236 26 1 0 -3.343843 2.090568 -2.275550 27 1 0 -1.116479 1.684299 -1.322153 28 1 0 -0.077492 -1.707967 0.135675 29 1 0 0.698542 1.236606 -0.217234 30 1 0 2.306796 -1.236606 0.709845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351937 0.000000 3 C 2.472171 1.451717 0.000000 4 C 3.645190 2.472112 1.351938 0.000000 5 C 4.928833 3.859587 2.526984 1.463959 0.000000 6 C 6.067966 4.931404 3.756053 2.472140 1.407933 7 C 7.315143 6.229509 4.959009 3.764150 2.442196 8 C 7.618347 6.646638 5.248297 4.288466 2.825398 9 C 6.756740 5.904120 4.456414 3.798074 2.436762 10 C 5.386443 4.518748 3.068904 2.530920 1.409516 11 H 4.884863 4.197817 2.796717 2.771962 2.165997 12 H 7.297297 6.567266 5.125459 4.674545 3.416720 13 H 8.675130 7.725544 6.318717 5.374949 3.911938 14 H 8.197646 7.079456 5.888336 4.622298 3.421554 15 H 6.132215 4.942558 4.010619 2.660744 2.156120 16 H 3.926769 2.675199 2.093696 1.090761 2.161772 17 C 1.463959 2.526902 3.859576 4.928694 6.285413 18 C 2.530880 3.068730 4.518594 5.386221 6.831732 19 C 3.798045 4.456239 5.903969 6.756459 8.203092 20 C 4.288438 5.248134 6.646542 7.618040 9.018549 21 C 3.764139 4.958897 6.229502 7.314888 8.627461 22 C 2.472140 3.755983 4.931446 6.067788 7.331987 23 H 2.660769 4.010610 4.942694 6.132097 7.260154 24 H 4.622311 5.888254 7.079503 8.197403 9.453802 25 H 5.374921 6.318551 7.725440 8.674798 10.082771 26 H 4.674516 5.125273 6.567070 7.297006 8.758658 27 H 2.771854 2.796467 4.197531 4.884644 6.348453 28 H 1.090757 2.093768 2.675417 3.926958 4.997515 29 H 2.113911 1.090062 2.165606 2.728456 4.188829 30 H 2.728589 2.165599 1.090060 2.113993 2.791413 6 7 8 9 10 6 C 0.000000 7 C 1.393277 0.000000 8 C 2.416247 1.395417 0.000000 9 C 2.780455 2.412190 1.398567 0.000000 10 C 2.411658 2.789252 2.421812 1.391002 0.000000 11 H 3.402485 3.875219 3.399273 2.141886 1.086106 12 H 3.867427 3.398824 2.157755 1.086989 2.146557 13 H 3.402780 2.158744 1.086543 2.160526 3.405847 14 H 2.150495 1.086883 2.157078 3.400635 3.876112 15 H 1.087726 2.150700 3.399724 3.868178 3.398278 16 H 2.613055 4.004886 4.823884 4.597867 3.459461 17 C 7.331967 8.627532 9.018730 8.203302 6.831890 18 C 7.723443 9.085358 9.643792 8.959176 7.578628 19 C 9.055791 10.424637 11.012541 10.337604 8.959167 20 C 9.955395 11.289489 11.777822 11.012648 9.643852 21 C 9.670285 10.941228 11.289676 10.424896 9.085529 22 C 8.432076 9.670421 9.955682 9.056111 7.723667 23 H 8.431154 9.583606 9.731625 8.748897 7.472496 24 H 10.527793 11.760055 12.040254 11.128057 9.820131 25 H 10.990380 12.332074 12.846303 12.094955 10.727007 26 H 9.507926 10.895735 11.578062 10.986249 9.615117 27 H 7.136270 8.519528 9.172170 8.586371 7.220069 28 H 6.240268 7.372229 7.490998 6.501520 5.187499 29 H 5.035925 6.402848 7.011539 6.439691 5.087632 30 H 4.170855 5.179411 5.177406 4.149497 2.798120 11 12 13 14 15 11 H 0.000000 12 H 2.456587 0.000000 13 H 4.293232 2.488858 0.000000 14 H 4.962092 4.301793 2.490750 0.000000 15 H 4.304632 4.955152 4.298687 2.471038 0.000000 16 H 3.835794 5.559884 5.888830 4.667236 2.334255 17 C 6.348680 8.758928 10.082982 9.453828 7.260025 18 C 7.220203 9.615191 10.726961 9.819889 7.472164 19 C 8.586528 10.986344 12.094865 11.127700 8.748430 20 C 9.172376 11.578288 12.846338 12.039968 9.731162 21 C 8.519791 10.896110 12.332315 11.759982 9.583299 22 C 7.136541 9.508333 10.990719 10.527883 8.431013 23 H 6.801012 9.100073 10.727865 10.488884 8.555687 24 H 9.201058 11.533921 13.060675 12.598345 10.488603 25 H 10.258594 12.663349 13.915461 13.060321 10.727335 26 H 9.315017 11.689832 12.663126 11.533428 9.099520 27 H 6.973036 9.314895 10.258384 9.200738 6.800687 28 H 4.537743 6.907842 8.504501 8.318715 6.471366 29 H 4.937955 7.205190 8.097578 7.142675 4.826103 30 H 2.171833 4.616302 6.193221 6.197636 4.657656 16 17 18 19 20 16 H 0.000000 17 C 4.997110 0.000000 18 C 5.187068 1.409505 0.000000 19 C 6.500972 2.436748 1.391007 0.000000 20 C 7.490337 2.825367 2.421806 1.398562 0.000000 21 C 7.371585 2.442172 2.789254 2.412199 1.395423 22 C 6.239737 1.407925 2.411667 2.780470 2.416250 23 H 6.470876 2.156126 3.398288 3.868193 3.399729 24 H 8.318042 3.421543 3.876114 3.400632 2.157069 25 H 8.503802 3.911908 3.405848 2.160528 1.086544 26 H 6.907330 3.416711 2.146567 1.086990 2.157754 27 H 4.537467 2.165959 1.086108 2.141930 3.399293 28 H 4.446507 2.161776 3.459412 4.597843 4.823884 29 H 2.496963 2.791141 2.797771 4.149100 5.176972 30 H 3.065511 4.188957 5.087512 6.439630 7.011647 21 22 23 24 25 21 C 0.000000 22 C 1.393276 0.000000 23 H 2.150700 1.087726 0.000000 24 H 1.086882 2.150508 2.471059 0.000000 25 H 2.158738 3.402776 4.298682 2.490718 0.000000 26 H 3.398834 3.867443 4.955168 4.301787 2.488866 27 H 3.875223 3.402470 4.304609 4.962096 4.293272 28 H 4.004920 2.613098 2.334352 4.667312 5.888830 29 H 5.179017 4.170539 4.657404 6.197249 6.192777 30 H 6.403131 5.036250 4.826614 7.143080 8.097688 26 27 28 29 30 26 H 0.000000 27 H 2.456658 0.000000 28 H 5.559849 3.835652 0.000000 29 H 4.615928 2.171538 3.065499 0.000000 30 H 7.205026 4.937562 2.497335 3.092368 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3942176 0.1457954 0.1398017 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2410144432 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000280 0.000144 0.000470 Rot= 1.000000 -0.000027 0.000001 0.000003 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.112267165 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002953291 -0.002146986 -0.006200424 2 6 -0.002500147 0.004396014 0.006493291 3 6 -0.004364263 -0.004404187 0.005392580 4 6 0.003893204 0.002160588 -0.005659457 5 6 0.000003325 0.000002819 0.000006049 6 6 -0.000000061 -0.000000215 0.000001302 7 6 -0.000004278 0.000009662 -0.000004097 8 6 -0.000003761 -0.000010591 0.000004414 9 6 0.000008122 0.000001370 -0.000000588 10 6 -0.000006381 -0.000002332 -0.000004740 11 1 -0.000008714 0.000002254 -0.000004811 12 1 0.000002953 0.000000186 0.000002088 13 1 0.000001575 -0.000000570 -0.000000659 14 1 0.000002177 -0.000002233 0.000000325 15 1 -0.000002152 -0.000000503 -0.000000080 16 1 0.000000926 0.000003468 0.000003109 17 6 0.000001355 -0.000009039 -0.000003839 18 6 0.000002782 0.000001994 -0.000002660 19 6 0.000002444 0.000002915 -0.000002432 20 6 -0.000005395 0.000001690 0.000004056 21 6 0.000002684 -0.000005267 -0.000002013 22 6 -0.000010877 0.000000508 0.000001112 23 1 0.000002730 0.000000121 0.000000833 24 1 -0.000000303 0.000000530 -0.000001269 25 1 0.000000610 0.000002266 -0.000001172 26 1 -0.000003283 -0.000000724 -0.000001053 27 1 0.000003209 0.000001078 0.000005924 28 1 0.000003033 -0.000003864 0.000000203 29 1 0.000014826 -0.000006540 -0.000016749 30 1 0.000010369 0.000005588 -0.000009243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006493291 RMS 0.001629230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007550029 RMS 0.000886596 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 19 out of 31 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=-2.80D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.9424D+00 6.8351D-02 Trust test= 1.02D+00 RLast= 2.28D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00153 0.00203 0.01462 0.01581 0.01635 Eigenvalues --- 0.01749 0.01753 0.01760 0.01764 0.01766 Eigenvalues --- 0.01790 0.01944 0.02037 0.02076 0.02205 Eigenvalues --- 0.02252 0.02348 0.02381 0.02423 0.02612 Eigenvalues --- 0.02653 0.02672 0.02719 0.02774 0.02864 Eigenvalues --- 0.03216 0.11730 0.12029 0.13053 0.13731 Eigenvalues --- 0.14264 0.15271 0.15759 0.15958 0.15979 Eigenvalues --- 0.15987 0.16002 0.16006 0.16037 0.16111 Eigenvalues --- 0.17623 0.18327 0.20691 0.21689 0.21884 Eigenvalues --- 0.21996 0.22120 0.22300 0.22702 0.23717 Eigenvalues --- 0.24654 0.27722 0.31924 0.32888 0.33899 Eigenvalues --- 0.34200 0.34789 0.34795 0.34808 0.34811 Eigenvalues --- 0.34814 0.34817 0.34821 0.34824 0.34829 Eigenvalues --- 0.34869 0.34959 0.35189 0.35888 0.36113 Eigenvalues --- 0.38283 0.38394 0.39747 0.40651 0.41815 Eigenvalues --- 0.41823 0.42186 0.43289 0.44143 0.44601 Eigenvalues --- 0.49368 0.60239 0.647841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92649906D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00738 -0.00738 Iteration 1 RMS(Cart)= 0.00069082 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000044 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 2.55479 -0.00000 -0.00000 -0.00002 -0.00002 2.55477 R2 2.76648 0.00000 0.00000 0.00003 0.00003 2.76651 R3 2.06123 0.00000 -0.00000 0.00001 0.00001 2.06124 R4 2.74335 0.00003 0.00001 0.00013 0.00013 2.74348 R5 2.05992 -0.00000 -0.00000 -0.00002 -0.00002 2.05990 R6 2.55479 -0.00001 -0.00000 -0.00002 -0.00002 2.55477 R7 2.05992 -0.00000 -0.00000 -0.00002 -0.00002 2.05989 R8 2.76648 -0.00001 0.00000 0.00002 0.00002 2.76650 R9 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06124 R10 2.66061 -0.00000 0.00000 -0.00002 -0.00002 2.66059 R11 2.66360 -0.00000 -0.00000 -0.00000 -0.00000 2.66360 R12 2.63291 -0.00000 0.00000 0.00000 0.00000 2.63291 R13 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 R14 2.63696 0.00001 0.00000 0.00002 0.00002 2.63697 R15 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R16 2.64291 -0.00000 -0.00000 -0.00000 -0.00000 2.64291 R17 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R18 2.62861 0.00001 0.00000 0.00001 0.00001 2.62862 R19 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R20 2.05244 0.00000 0.00000 0.00000 0.00000 2.05245 R21 2.66358 0.00000 -0.00000 0.00000 0.00000 2.66358 R22 2.66059 0.00001 -0.00000 0.00001 0.00001 2.66060 R23 2.62862 0.00000 0.00000 0.00001 0.00001 2.62863 R24 2.05245 0.00000 0.00000 0.00001 0.00001 2.05245 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 2.63697 0.00000 -0.00000 0.00002 0.00002 2.63698 R28 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R29 2.63291 0.00000 0.00000 -0.00000 -0.00000 2.63291 R30 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R31 2.05550 0.00000 0.00000 0.00000 0.00000 2.05551 A1 2.22677 -0.00001 0.00000 -0.00005 -0.00005 2.22672 A2 2.05250 0.00000 -0.00000 -0.00000 -0.00000 2.05250 A3 2.00390 0.00001 -0.00000 0.00005 0.00005 2.00396 A4 2.15851 0.00016 -0.00000 -0.00001 -0.00001 2.15850 A5 2.08617 0.00053 0.00001 0.00012 0.00013 2.08630 A6 2.02695 -0.00016 0.00000 -0.00001 -0.00001 2.02694 A7 2.15842 0.00016 -0.00000 0.00002 0.00002 2.15844 A8 2.02694 -0.00016 -0.00000 0.00004 0.00004 2.02698 A9 2.08631 0.00052 0.00001 0.00000 0.00001 2.08631 A10 2.22690 -0.00003 0.00000 -0.00014 -0.00014 2.22676 A11 2.05238 0.00002 -0.00000 0.00010 0.00010 2.05248 A12 2.00389 0.00001 0.00000 0.00004 0.00004 2.00393 A13 2.07348 0.00002 0.00000 0.00006 0.00006 2.07354 A14 2.15485 -0.00002 -0.00000 -0.00010 -0.00010 2.15475 A15 2.05486 0.00001 0.00000 0.00004 0.00004 2.05490 A16 2.11786 -0.00001 -0.00000 -0.00003 -0.00003 2.11784 A17 2.07639 0.00000 -0.00000 -0.00000 -0.00000 2.07638 A18 2.08893 0.00000 0.00000 0.00003 0.00003 2.08896 A19 2.09607 -0.00000 -0.00000 -0.00000 -0.00000 2.09607 A20 2.08974 0.00000 0.00000 0.00003 0.00003 2.08977 A21 2.09738 -0.00000 -0.00000 -0.00003 -0.00003 2.09735 A22 2.08375 0.00000 0.00000 0.00002 0.00002 2.08377 A23 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A24 2.09885 -0.00000 0.00000 -0.00002 -0.00002 2.09883 A25 2.10299 -0.00000 -0.00000 -0.00002 -0.00002 2.10297 A26 2.09369 -0.00000 -0.00000 -0.00003 -0.00003 2.09366 A27 2.08650 0.00001 0.00000 0.00005 0.00005 2.08655 A28 2.11083 -0.00000 0.00000 -0.00001 -0.00001 2.11082 A29 2.09224 -0.00001 0.00000 -0.00007 -0.00007 2.09218 A30 2.08008 0.00001 -0.00000 0.00008 0.00008 2.08016 A31 2.15481 -0.00002 0.00000 -0.00009 -0.00009 2.15472 A32 2.07349 0.00001 -0.00000 0.00007 0.00007 2.07356 A33 2.05489 0.00000 0.00000 0.00002 0.00002 2.05491 A34 2.11082 0.00000 -0.00000 -0.00000 -0.00000 2.11081 A35 2.09220 -0.00000 0.00000 -0.00004 -0.00004 2.09216 A36 2.08014 0.00000 -0.00000 0.00004 0.00004 2.08019 A37 2.10298 -0.00000 0.00000 -0.00001 -0.00001 2.10297 A38 2.08651 0.00000 0.00000 0.00003 0.00003 2.08654 A39 2.09370 -0.00000 -0.00000 -0.00002 -0.00002 2.09367 A40 2.08376 0.00000 0.00000 0.00001 0.00001 2.08377 A41 2.09886 -0.00000 -0.00000 -0.00002 -0.00002 2.09884 A42 2.10057 0.00000 0.00000 0.00001 0.00001 2.10058 A43 2.09607 -0.00000 -0.00000 -0.00000 -0.00000 2.09607 A44 2.09736 -0.00000 -0.00000 -0.00002 -0.00002 2.09734 A45 2.08976 0.00000 0.00000 0.00002 0.00002 2.08978 A46 2.11784 -0.00000 0.00000 -0.00001 -0.00001 2.11783 A47 2.07641 -0.00000 -0.00000 -0.00003 -0.00003 2.07638 A48 2.08893 0.00000 -0.00000 0.00004 0.00004 2.08897 D1 3.04375 0.00190 0.00003 0.00030 0.00033 3.04408 D2 0.07139 -0.00190 -0.00001 -0.00043 -0.00043 0.07095 D3 -0.10234 0.00189 0.00004 0.00015 0.00019 -0.10215 D4 -3.07470 -0.00190 -0.00000 -0.00058 -0.00058 -3.07528 D5 0.07766 -0.00000 0.00004 -0.00136 -0.00131 0.07635 D6 -3.06211 -0.00000 0.00004 -0.00126 -0.00122 -3.06333 D7 -3.05954 -0.00000 0.00004 -0.00121 -0.00117 -3.06072 D8 0.08387 0.00000 0.00004 -0.00112 -0.00108 0.08279 D9 -2.51327 -0.00755 -0.00000 0.00000 -0.00000 -2.51328 D10 0.46463 -0.00382 0.00004 0.00042 0.00047 0.46509 D11 0.46435 -0.00381 0.00004 0.00071 0.00075 0.46510 D12 -2.84094 -0.00009 0.00008 0.00114 0.00122 -2.83972 D13 3.04383 0.00189 0.00003 0.00021 0.00024 3.04407 D14 -0.10242 0.00189 0.00004 0.00029 0.00033 -0.10209 D15 0.07120 -0.00189 -0.00001 -0.00024 -0.00024 0.07095 D16 -3.07505 -0.00189 -0.00000 -0.00016 -0.00016 -3.07521 D17 -3.06293 0.00000 0.00005 0.00021 0.00025 -3.06267 D18 0.07675 0.00000 0.00005 0.00023 0.00028 0.07703 D19 0.08321 -0.00000 0.00004 0.00013 0.00017 0.08339 D20 -3.06029 0.00000 0.00004 0.00015 0.00019 -3.06010 D21 3.13447 0.00000 -0.00000 0.00001 0.00001 3.13448 D22 -0.00421 0.00000 -0.00000 0.00004 0.00004 -0.00417 D23 -0.00532 0.00000 -0.00000 -0.00001 -0.00001 -0.00533 D24 3.13918 0.00000 -0.00000 0.00002 0.00002 3.13920 D25 -3.13530 -0.00000 0.00000 -0.00006 -0.00006 -3.13536 D26 0.01455 -0.00000 0.00001 -0.00002 -0.00002 0.01453 D27 0.00440 -0.00000 0.00000 -0.00004 -0.00004 0.00436 D28 -3.12894 -0.00000 0.00001 -0.00000 0.00001 -3.12893 D29 0.00264 -0.00000 0.00000 -0.00002 -0.00001 0.00263 D30 -3.14022 -0.00000 0.00000 -0.00001 -0.00001 -3.14023 D31 3.14131 -0.00000 -0.00000 -0.00004 -0.00004 3.14126 D32 -0.00156 -0.00000 -0.00000 -0.00004 -0.00004 -0.00160 D33 0.00109 0.00000 0.00000 0.00008 0.00009 0.00117 D34 3.13993 -0.00000 -0.00000 -0.00003 -0.00004 3.13989 D35 -3.13922 0.00000 0.00000 0.00008 0.00008 -3.13915 D36 -0.00038 -0.00000 -0.00000 -0.00004 -0.00004 -0.00043 D37 -0.00198 -0.00000 -0.00000 -0.00013 -0.00013 -0.00212 D38 3.13664 -0.00000 -0.00000 -0.00006 -0.00006 3.13658 D39 -3.14083 0.00000 0.00000 -0.00001 -0.00001 -3.14084 D40 -0.00221 0.00000 -0.00000 0.00006 0.00006 -0.00214 D41 -0.00083 0.00000 -0.00000 0.00011 0.00011 -0.00072 D42 3.13256 0.00000 -0.00000 0.00007 0.00007 3.13263 D43 -3.13946 0.00000 0.00000 0.00003 0.00004 -3.13943 D44 -0.00607 0.00000 -0.00000 -0.00000 -0.00001 -0.00608 D45 -3.13533 0.00000 0.00000 -0.00002 -0.00002 -3.13535 D46 0.01468 -0.00000 0.00001 -0.00023 -0.00023 0.01446 D47 0.00446 -0.00000 0.00000 -0.00011 -0.00011 0.00435 D48 -3.12871 -0.00000 0.00001 -0.00033 -0.00032 -3.12903 D49 3.13447 -0.00000 -0.00000 0.00004 0.00004 3.13451 D50 -0.00416 -0.00000 -0.00000 -0.00002 -0.00002 -0.00418 D51 -0.00541 0.00000 -0.00000 0.00013 0.00013 -0.00528 D52 3.13914 0.00000 -0.00000 0.00007 0.00007 3.13922 D53 -0.00082 0.00000 -0.00000 0.00006 0.00006 -0.00077 D54 -3.13943 -0.00000 0.00000 -0.00003 -0.00003 -3.13947 D55 3.13240 0.00000 -0.00000 0.00027 0.00027 3.13267 D56 -0.00621 0.00000 -0.00000 0.00018 0.00018 -0.00603 D57 -0.00203 -0.00000 -0.00000 -0.00002 -0.00002 -0.00205 D58 -3.14081 0.00000 0.00000 -0.00001 -0.00001 -3.14082 D59 3.13657 -0.00000 -0.00000 0.00007 0.00007 3.13664 D60 -0.00221 0.00000 -0.00000 0.00008 0.00008 -0.00213 D61 0.00111 0.00000 0.00000 0.00004 0.00004 0.00115 D62 -3.13919 0.00000 0.00000 -0.00001 -0.00001 -3.13919 D63 3.13988 0.00000 -0.00000 0.00003 0.00003 3.13991 D64 -0.00041 -0.00000 -0.00000 -0.00001 -0.00001 -0.00043 D65 0.00270 -0.00000 0.00000 -0.00010 -0.00010 0.00260 D66 3.14131 -0.00000 -0.00000 -0.00004 -0.00004 3.14127 D67 -3.14019 -0.00000 0.00000 -0.00005 -0.00005 -3.14024 D68 -0.00158 -0.00000 -0.00000 0.00001 0.00001 -0.00157 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003171 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-7.804074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212548 -0.670679 -0.172466 2 6 0 0.820130 0.179857 0.022133 3 6 0 2.038057 -0.180332 0.725414 4 6 0 2.722998 0.670389 1.522176 5 6 0 3.888354 0.370260 2.355887 6 6 0 4.402337 1.379675 3.192038 7 6 0 5.503892 1.149216 4.013433 8 6 0 6.124342 -0.100680 4.017593 9 6 0 5.630883 -1.114673 3.190368 10 6 0 4.530408 -0.884435 2.371316 11 1 0 4.170066 -1.684419 1.731151 12 1 0 6.109994 -2.090349 3.182823 13 1 0 6.984623 -0.284532 4.655318 14 1 0 5.878276 1.946996 4.649588 15 1 0 3.923596 2.356379 3.194278 16 1 0 2.387632 1.707612 1.560430 17 6 0 -1.517122 -0.370363 -0.765017 18 6 0 -1.851356 0.884515 -1.312990 19 6 0 -3.110801 1.114962 -1.856689 20 6 0 -4.073930 0.100983 -1.871006 21 6 0 -3.760255 -1.149095 -1.336083 22 6 0 -2.498265 -1.379750 -0.792581 23 1 0 -2.260941 -2.356590 -0.377116 24 1 0 -4.498403 -1.946846 -1.342651 25 1 0 -5.056261 0.284988 -2.297323 26 1 0 -3.343717 2.090796 -2.275074 27 1 0 -1.116771 1.684494 -1.320507 28 1 0 -0.078252 -1.707858 0.137353 29 1 0 0.698859 1.236183 -0.218029 30 1 0 2.306515 -1.236703 0.710737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351926 0.000000 3 C 2.472216 1.451788 0.000000 4 C 3.645230 2.472177 1.351925 0.000000 5 C 4.928845 3.859619 2.526894 1.463969 0.000000 6 C 6.068031 4.931538 3.756019 2.472187 1.407923 7 C 7.315152 6.229587 4.958909 3.764174 2.442170 8 C 7.618245 6.646583 5.248096 4.288449 2.825366 9 C 6.756587 5.903970 4.456163 3.798040 2.436759 10 C 5.386292 4.518577 3.068642 2.530858 1.409514 11 H 4.884540 4.197421 2.796292 2.771786 2.165956 12 H 7.297120 6.567074 5.125202 4.674523 3.416739 13 H 8.675015 7.725480 6.318506 5.374933 3.911908 14 H 8.197717 7.079616 5.888289 4.622360 3.421543 15 H 6.132351 4.942798 4.010667 2.660812 2.156110 16 H 3.926847 2.675342 2.093749 1.090763 2.161811 17 C 1.463974 2.526874 3.859636 4.928796 6.285518 18 C 2.530833 3.068539 4.518465 5.385975 6.831499 19 C 3.798025 4.456076 5.903879 6.756300 8.202960 20 C 4.288446 5.248048 6.646572 7.618145 9.018708 21 C 3.764188 4.958910 6.229662 7.315240 8.627879 22 C 2.472212 3.756046 4.931646 6.068176 7.332414 23 H 2.660845 4.010731 4.942981 6.132663 7.260775 24 H 4.622390 5.888318 7.079743 8.197913 9.454409 25 H 5.374930 6.318457 7.725465 8.674905 10.082944 26 H 4.674497 5.125083 6.566921 7.296691 8.758362 27 H 2.771724 2.796104 4.197179 4.883962 6.347784 28 H 1.090763 2.093761 2.675428 3.926932 4.997442 29 H 2.113968 1.090050 2.165652 2.728658 4.189002 30 H 2.728756 2.165678 1.090048 2.113975 2.791247 6 7 8 9 10 6 C 0.000000 7 C 1.393277 0.000000 8 C 2.416256 1.395427 0.000000 9 C 2.780486 2.412210 1.398565 0.000000 10 C 2.411676 2.789257 2.421802 1.391008 0.000000 11 H 3.402472 3.875228 3.399300 2.141941 1.086109 12 H 3.867460 3.398831 2.157737 1.086990 2.146594 13 H 3.402789 2.158753 1.086545 2.160516 3.405837 14 H 2.150512 1.086881 2.157068 3.400639 3.876116 15 H 1.087727 2.150719 3.399746 3.868210 3.398288 16 H 2.613183 4.005010 4.823958 4.597898 3.459441 17 C 7.332183 8.627707 9.018761 8.203233 6.831798 18 C 7.723286 9.085181 9.643520 8.958844 7.578271 19 C 9.055770 10.424607 11.012395 10.337364 8.958889 20 C 9.955730 11.289821 11.777988 11.012661 9.643804 21 C 9.670909 10.941844 11.290096 10.425134 9.085699 22 C 8.432671 9.670985 9.956061 9.056335 7.723848 23 H 8.431952 9.584374 9.732192 8.749296 7.472853 24 H 10.528643 11.760915 12.040899 11.128486 9.820472 25 H 10.990746 12.332451 12.846508 12.094992 10.726973 26 H 9.507701 10.895507 11.577753 10.985879 9.614717 27 H 7.135582 8.518838 9.171470 8.585695 7.219389 28 H 6.240164 7.372055 7.490758 6.501307 5.187327 29 H 5.036358 6.403215 7.011673 6.439608 5.087484 30 H 4.170703 5.179153 5.177030 4.149082 2.797733 11 12 13 14 15 11 H 0.000000 12 H 2.456715 0.000000 13 H 4.293271 2.488814 0.000000 14 H 4.962100 4.301773 2.490733 0.000000 15 H 4.304595 4.955185 4.298714 2.471092 0.000000 16 H 3.835635 5.559914 5.888913 4.667419 2.334426 17 C 6.348362 8.758806 10.083009 9.454100 7.260341 18 C 7.219677 9.614845 10.726691 9.819797 7.472076 19 C 8.586045 10.986071 12.094727 11.127778 8.748493 20 C 9.172059 11.578230 12.846522 12.040445 9.731615 21 C 8.519653 10.896251 12.332752 11.760754 9.584054 22 C 7.136434 9.508466 10.991101 10.528575 8.431726 23 H 6.801063 9.100363 10.728433 10.489779 8.556602 24 H 9.201058 11.534235 13.061348 12.599381 10.489591 25 H 10.258278 12.663312 13.915691 13.060855 10.727822 26 H 9.314453 11.689451 12.662825 11.533291 9.099351 27 H 6.972291 9.314266 10.257687 9.200088 6.800001 28 H 4.537505 6.907646 8.504239 8.318561 6.471290 29 H 4.937459 7.204997 8.097711 7.143200 4.826759 30 H 2.171293 4.615882 6.192822 6.197416 4.657592 16 17 18 19 20 16 H 0.000000 17 C 4.997277 0.000000 18 C 5.186815 1.409505 0.000000 19 C 6.500823 2.436750 1.391013 0.000000 20 C 7.490513 2.825357 2.421804 1.398562 0.000000 21 C 7.372047 2.442168 2.789265 2.412214 1.395432 22 C 6.240229 1.407929 2.411682 2.780488 2.416254 23 H 6.471557 2.156115 3.398291 3.868213 3.399750 24 H 8.318678 3.421548 3.876124 3.400638 2.157067 25 H 8.503979 3.911899 3.405842 2.160516 1.086545 26 H 6.906974 3.416727 2.146593 1.086990 2.157739 27 H 4.536647 2.165938 1.086111 2.141965 3.399315 28 H 4.446477 2.161830 3.459449 4.597920 4.823987 29 H 2.497421 2.791193 2.797536 4.148905 5.176922 30 H 3.065542 4.189105 5.087527 6.439668 7.011767 21 22 23 24 25 21 C 0.000000 22 C 1.393274 0.000000 23 H 2.150721 1.087728 0.000000 24 H 1.086882 2.150517 2.471109 0.000000 25 H 2.158752 3.402784 4.298714 2.490720 0.000000 26 H 3.398838 3.867462 4.955188 4.301774 2.488823 27 H 3.875239 3.402473 4.304587 4.962111 4.293293 28 H 4.005044 2.613216 2.334452 4.667468 5.888943 29 H 5.179121 4.170710 4.657655 6.197417 6.192709 30 H 6.403347 5.036502 4.826928 7.143361 8.097805 26 27 28 29 30 26 H 0.000000 27 H 2.456740 0.000000 28 H 5.559931 3.835613 0.000000 29 H 4.615650 2.170934 3.065546 0.000000 30 H 7.205030 4.937432 2.497573 3.092302 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3946873 0.1457941 0.1397967 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.2406619244 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000050 -0.000018 0.000068 Rot= 1.000000 -0.000008 -0.000003 -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) = -618.112267238 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002943318 -0.002148275 -0.006197167 2 6 -0.002446178 0.004368973 0.006478926 3 6 -0.004388500 -0.004368739 0.005358020 4 6 0.003894831 0.002149517 -0.005645815 5 6 -0.000000745 -0.000001835 0.000001289 6 6 0.000000468 0.000000076 0.000001970 7 6 -0.000000834 0.000000432 0.000000106 8 6 0.000001923 -0.000000276 -0.000003450 9 6 -0.000002104 -0.000001072 0.000004627 10 6 0.000001804 0.000002076 -0.000002659 11 1 0.000001407 -0.000000379 -0.000000315 12 1 -0.000000707 -0.000000205 -0.000000587 13 1 -0.000000095 0.000000533 0.000000206 14 1 -0.000000283 -0.000000369 0.000000836 15 1 0.000000367 0.000000207 -0.000000088 16 1 -0.000000722 -0.000000410 0.000000544 17 6 0.000001605 -0.000002870 0.000002864 18 6 -0.000006254 0.000000444 -0.000001716 19 6 0.000006109 0.000002856 0.000002624 20 6 -0.000001221 -0.000005766 -0.000000453 21 6 -0.000002431 0.000002927 -0.000002066 22 6 0.000003278 0.000002913 0.000000858 23 1 -0.000000342 -0.000000480 -0.000000716 24 1 0.000000394 -0.000000436 0.000000132 25 1 0.000000124 0.000000503 -0.000000025 26 1 -0.000000269 -0.000000130 -0.000000004 27 1 -0.000003588 0.000000805 -0.000002467 28 1 -0.000001368 0.000000492 0.000000256 29 1 0.000001829 0.000000217 0.000002913 30 1 -0.000001816 -0.000001729 0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478926 RMS 0.001624295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007537774 RMS 0.000885154 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 19 out of 31 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= -7.30D-08 DEPred=-7.80D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 3.11D-03 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00156 0.00199 0.01474 0.01576 0.01636 Eigenvalues --- 0.01750 0.01754 0.01761 0.01764 0.01768 Eigenvalues --- 0.01791 0.01941 0.02047 0.02088 0.02205 Eigenvalues --- 0.02291 0.02357 0.02388 0.02422 0.02613 Eigenvalues --- 0.02652 0.02677 0.02713 0.02771 0.02860 Eigenvalues --- 0.03214 0.11715 0.12039 0.13038 0.13709 Eigenvalues --- 0.14234 0.15286 0.15766 0.15946 0.15979 Eigenvalues --- 0.15982 0.16002 0.16005 0.16036 0.16107 Eigenvalues --- 0.17598 0.18319 0.20730 0.21702 0.21949 Eigenvalues --- 0.21995 0.22120 0.22310 0.22679 0.23682 Eigenvalues --- 0.25229 0.27966 0.31928 0.32932 0.33786 Eigenvalues --- 0.34463 0.34789 0.34795 0.34808 0.34811 Eigenvalues --- 0.34814 0.34817 0.34823 0.34825 0.34829 Eigenvalues --- 0.34871 0.34968 0.35199 0.35912 0.36398 Eigenvalues --- 0.38286 0.38396 0.39735 0.40865 0.41811 Eigenvalues --- 0.42035 0.42176 0.43389 0.44171 0.44549 Eigenvalues --- 0.49327 0.60240 0.647761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.17526007D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91883 0.10522 -0.02406 Iteration 1 RMS(Cart)= 0.00028354 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000028 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 2.55477 -0.00000 -0.00001 0.00001 -0.00000 2.55477 R2 2.76651 0.00000 0.00000 -0.00000 -0.00000 2.76651 R3 2.06124 -0.00000 -0.00000 0.00000 0.00000 2.06124 R4 2.74348 -0.00000 0.00002 -0.00002 -0.00000 2.74348 R5 2.05990 -0.00000 -0.00000 0.00000 0.00000 2.05990 R6 2.55477 -0.00000 -0.00001 0.00001 0.00000 2.55477 R7 2.05989 0.00000 -0.00000 0.00000 0.00000 2.05990 R8 2.76650 0.00000 0.00000 -0.00000 0.00000 2.76650 R9 2.06124 -0.00000 -0.00000 0.00000 -0.00000 2.06124 R10 2.66059 0.00000 0.00000 0.00000 0.00000 2.66059 R11 2.66360 0.00000 -0.00000 0.00000 -0.00000 2.66360 R12 2.63291 -0.00000 0.00000 -0.00000 -0.00000 2.63291 R13 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 R14 2.63697 0.00000 -0.00000 0.00000 0.00000 2.63698 R15 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R16 2.64291 -0.00000 -0.00000 -0.00000 -0.00000 2.64290 R17 2.05327 -0.00000 -0.00000 0.00000 -0.00000 2.05327 R18 2.62862 0.00000 0.00000 0.00000 0.00000 2.62862 R19 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R20 2.05245 -0.00000 0.00000 0.00000 0.00000 2.05245 R21 2.66358 0.00000 -0.00000 0.00001 0.00000 2.66358 R22 2.66060 -0.00000 -0.00000 -0.00000 -0.00000 2.66060 R23 2.62863 -0.00000 -0.00000 -0.00001 -0.00001 2.62863 R24 2.05245 -0.00000 -0.00000 -0.00000 -0.00000 2.05245 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 2.63698 -0.00000 -0.00000 -0.00000 -0.00001 2.63698 R28 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 R29 2.63291 0.00000 0.00000 -0.00000 0.00000 2.63291 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 2.22672 0.00001 0.00001 0.00003 0.00004 2.22676 A2 2.05250 -0.00001 -0.00001 -0.00001 -0.00002 2.05249 A3 2.00396 -0.00001 -0.00001 -0.00002 -0.00003 2.00393 A4 2.15850 0.00015 -0.00001 0.00000 -0.00001 2.15849 A5 2.08630 0.00053 0.00002 0.00000 0.00002 2.08632 A6 2.02694 -0.00016 0.00000 -0.00002 -0.00002 2.02692 A7 2.15844 0.00016 -0.00000 -0.00000 -0.00001 2.15844 A8 2.02698 -0.00016 -0.00000 0.00000 -0.00000 2.02697 A9 2.08631 0.00052 0.00002 -0.00002 0.00000 2.08632 A10 2.22676 0.00000 0.00001 -0.00000 0.00001 2.22677 A11 2.05248 -0.00000 -0.00001 0.00000 -0.00001 2.05248 A12 2.00393 -0.00000 -0.00000 0.00000 -0.00000 2.00393 A13 2.07354 -0.00000 -0.00000 0.00000 -0.00000 2.07354 A14 2.15475 0.00000 0.00001 -0.00001 0.00000 2.15475 A15 2.05490 -0.00000 -0.00000 0.00000 -0.00000 2.05489 A16 2.11784 0.00000 0.00000 -0.00000 0.00000 2.11784 A17 2.07638 0.00000 0.00000 -0.00000 -0.00000 2.07638 A18 2.08896 -0.00000 -0.00000 0.00000 -0.00000 2.08896 A19 2.09607 -0.00000 -0.00000 0.00000 -0.00000 2.09607 A20 2.08977 0.00000 -0.00000 0.00000 0.00000 2.08977 A21 2.09735 -0.00000 0.00000 -0.00000 -0.00000 2.09735 A22 2.08377 0.00000 -0.00000 0.00000 0.00000 2.08377 A23 2.10059 -0.00000 -0.00000 -0.00000 -0.00001 2.10058 A24 2.09883 0.00000 0.00000 0.00000 0.00000 2.09884 A25 2.10297 0.00000 0.00000 -0.00000 -0.00000 2.10297 A26 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A27 2.08655 -0.00000 -0.00000 0.00000 -0.00000 2.08654 A28 2.11082 0.00000 0.00000 -0.00000 0.00000 2.11082 A29 2.09218 0.00000 0.00001 -0.00000 0.00000 2.09218 A30 2.08016 -0.00000 -0.00001 0.00000 -0.00000 2.08015 A31 2.15472 0.00001 0.00001 0.00002 0.00003 2.15475 A32 2.07356 -0.00001 -0.00001 -0.00001 -0.00002 2.07354 A33 2.05491 -0.00000 -0.00000 -0.00001 -0.00001 2.05490 A34 2.11081 0.00000 0.00000 0.00000 0.00000 2.11082 A35 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 A36 2.08019 -0.00000 -0.00000 -0.00001 -0.00002 2.08017 A37 2.10297 0.00000 0.00000 0.00000 0.00000 2.10297 A38 2.08654 -0.00000 -0.00000 0.00000 0.00000 2.08654 A39 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A40 2.08377 -0.00000 -0.00000 -0.00000 -0.00000 2.08377 A41 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A42 2.10058 0.00000 -0.00000 0.00000 0.00000 2.10058 A43 2.09607 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A44 2.09734 0.00000 0.00000 0.00000 0.00000 2.09734 A45 2.08978 -0.00000 -0.00000 -0.00000 -0.00000 2.08978 A46 2.11783 0.00000 0.00000 0.00001 0.00001 2.11784 A47 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A48 2.08897 -0.00000 -0.00000 -0.00000 -0.00001 2.08896 D1 3.04408 0.00189 0.00007 -0.00010 -0.00003 3.04405 D2 0.07095 -0.00189 0.00001 0.00000 0.00002 0.07097 D3 -0.10215 0.00189 0.00010 -0.00008 0.00002 -0.10213 D4 -3.07528 -0.00189 0.00004 0.00002 0.00006 -3.07521 D5 0.07635 0.00000 0.00025 -0.00007 0.00018 0.07653 D6 -3.06333 0.00000 0.00024 -0.00008 0.00015 -3.06318 D7 -3.06072 -0.00000 0.00022 -0.00009 0.00013 -3.06059 D8 0.08279 -0.00000 0.00021 -0.00010 0.00011 0.08290 D9 -2.51328 -0.00754 0.00000 0.00000 0.00000 -2.51328 D10 0.46509 -0.00382 0.00009 -0.00014 -0.00005 0.46504 D11 0.46510 -0.00382 0.00006 -0.00010 -0.00004 0.46506 D12 -2.83972 -0.00010 0.00015 -0.00024 -0.00009 -2.83981 D13 3.04407 0.00189 0.00008 -0.00008 -0.00000 3.04407 D14 -0.10209 0.00189 0.00010 -0.00005 0.00004 -0.10205 D15 0.07095 -0.00189 -0.00001 0.00005 0.00005 0.07100 D16 -3.07521 -0.00189 0.00000 0.00008 0.00009 -3.07512 D17 -3.06267 0.00000 0.00013 0.00023 0.00036 -3.06232 D18 0.07703 0.00000 0.00013 0.00024 0.00037 0.07740 D19 0.08339 0.00000 0.00012 0.00020 0.00031 0.08370 D20 -3.06010 0.00000 0.00012 0.00021 0.00033 -3.05977 D21 3.13448 0.00000 -0.00001 -0.00000 -0.00001 3.13447 D22 -0.00417 -0.00000 -0.00001 -0.00001 -0.00001 -0.00419 D23 -0.00533 0.00000 -0.00001 -0.00002 -0.00003 -0.00536 D24 3.13920 -0.00000 -0.00001 -0.00002 -0.00003 3.13918 D25 -3.13536 0.00000 0.00001 0.00004 0.00005 -3.13530 D26 0.01453 0.00000 0.00002 0.00003 0.00005 0.01459 D27 0.00436 0.00000 0.00001 0.00005 0.00007 0.00443 D28 -3.12893 0.00000 0.00002 0.00004 0.00007 -3.12887 D29 0.00263 -0.00000 0.00001 -0.00001 -0.00000 0.00263 D30 -3.14023 -0.00000 0.00000 0.00000 0.00001 -3.14022 D31 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D32 -0.00160 0.00000 -0.00000 0.00001 0.00001 -0.00159 D33 0.00117 -0.00000 -0.00000 -0.00001 -0.00001 0.00116 D34 3.13989 0.00000 -0.00000 0.00000 0.00000 3.13989 D35 -3.13915 -0.00000 -0.00000 -0.00002 -0.00002 -3.13917 D36 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D37 -0.00212 0.00000 0.00001 0.00005 0.00005 -0.00206 D38 3.13658 0.00000 -0.00001 -0.00001 -0.00001 3.13657 D39 -3.14084 0.00000 0.00000 0.00004 0.00004 -3.14080 D40 -0.00214 -0.00000 -0.00001 -0.00002 -0.00002 -0.00217 D41 -0.00072 -0.00000 -0.00001 -0.00007 -0.00008 -0.00080 D42 3.13263 -0.00000 -0.00002 -0.00006 -0.00008 3.13255 D43 -3.13943 -0.00000 -0.00000 -0.00002 -0.00002 -3.13945 D44 -0.00608 0.00000 -0.00001 -0.00001 -0.00002 -0.00609 D45 -3.13535 -0.00000 0.00001 -0.00002 -0.00002 -3.13536 D46 0.01446 0.00000 0.00004 -0.00001 0.00003 0.01448 D47 0.00435 -0.00000 0.00002 -0.00001 0.00001 0.00436 D48 -3.12903 0.00000 0.00005 0.00000 0.00005 -3.12898 D49 3.13451 0.00000 -0.00001 0.00003 0.00002 3.13453 D50 -0.00418 0.00000 -0.00000 0.00000 0.00000 -0.00418 D51 -0.00528 0.00000 -0.00002 0.00002 0.00000 -0.00528 D52 3.13922 -0.00000 -0.00001 -0.00001 -0.00002 3.13920 D53 -0.00077 -0.00000 -0.00001 -0.00001 -0.00002 -0.00078 D54 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13946 D55 3.13267 -0.00000 -0.00004 -0.00002 -0.00006 3.13261 D56 -0.00603 -0.00000 -0.00002 -0.00001 -0.00003 -0.00606 D57 -0.00205 0.00000 0.00000 0.00002 0.00002 -0.00203 D58 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14081 D59 3.13664 -0.00000 -0.00001 0.00000 -0.00001 3.13663 D60 -0.00213 -0.00000 -0.00001 -0.00001 -0.00002 -0.00215 D61 0.00115 -0.00000 -0.00000 -0.00001 -0.00001 0.00114 D62 -3.13919 -0.00000 0.00000 -0.00000 0.00000 -3.13919 D63 3.13991 -0.00000 -0.00001 0.00000 -0.00000 3.13991 D64 -0.00043 0.00000 -0.00000 0.00001 0.00000 -0.00042 D65 0.00260 -0.00000 0.00001 -0.00001 -0.00000 0.00260 D66 3.14127 0.00000 0.00000 0.00002 0.00002 3.14129 D67 -3.14024 -0.00000 0.00001 -0.00002 -0.00001 -3.14025 D68 -0.00157 0.00000 -0.00000 0.00001 0.00001 -0.00156 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.877436D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3519 -DE/DX = 0.0 ! ! R2 R(1,17) 1.464 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4518 -DE/DX = 0.0 ! ! R5 R(2,29) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3519 -DE/DX = 0.0 ! ! R7 R(3,30) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.464 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4079 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4095 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.391 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4095 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4079 -DE/DX = 0.0 ! ! R23 R(18,19) 1.391 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3954 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3933 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.5816 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5997 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8183 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6731 -DE/DX = 0.0002 ! ! A5 A(1,2,29) 119.536 -DE/DX = 0.0005 ! ! A6 A(3,2,29) 116.1349 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.6697 -DE/DX = 0.0002 ! ! A8 A(2,3,30) 116.1372 -DE/DX = -0.0002 ! ! A9 A(4,3,30) 119.5369 -DE/DX = 0.0005 ! ! A10 A(3,4,5) 127.5839 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5987 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.805 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4581 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7368 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3431 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.968 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6887 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.096 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7347 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1693 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.391 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3547 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2541 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4913 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.958 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5504 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9412 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8729 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1842 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4562 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8062 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7375 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9407 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8718 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1858 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4914 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5499 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9585 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3912 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2545 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3541 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0958 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1687 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7355 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3427 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9679 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6891 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 174.4128 -DE/DX = 0.0019 ! ! D2 D(17,1,2,29) 4.0653 -DE/DX = -0.0019 ! ! D3 D(28,1,2,3) -5.853 -DE/DX = 0.0019 ! ! D4 D(28,1,2,29) -176.2005 -DE/DX = -0.0019 ! ! D5 D(2,1,17,18) 4.3743 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -175.516 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -175.3661 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 4.7435 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -144.0001 -DE/DX = -0.0075 ! ! D10 D(1,2,3,30) 26.6478 -DE/DX = -0.0038 ! ! D11 D(29,2,3,4) 26.6482 -DE/DX = -0.0038 ! ! D12 D(29,2,3,30) -162.7039 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 174.4126 -DE/DX = 0.0019 ! ! D14 D(2,3,4,16) -5.8493 -DE/DX = 0.0019 ! ! D15 D(30,3,4,5) 4.0653 -DE/DX = -0.0019 ! ! D16 D(30,3,4,16) -176.1966 -DE/DX = -0.0019 ! ! D17 D(3,4,5,6) -175.4781 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 4.4135 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 4.7776 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -175.3308 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.5925 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.2391 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.3053 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.8631 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.6428 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.8327 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.2499 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -179.2746 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1507 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.9219 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9812 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.0914 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0672 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9025 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.8599 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0245 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1213 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.7127 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9568 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.1228 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.0412 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.4865 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8759 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.3481 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.6421 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 0.8283 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.2493 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -179.2802 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.5942 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.2396 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.3025 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.8638 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0439 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.8783 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.4888 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.3456 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1175 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.9559 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.7162 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.1221 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.0657 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.8626 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.9038 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0245 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1489 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9815 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.9225 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.0899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05898308 RMS(Int)= 0.01231481 Iteration 2 RMS(Cart)= 0.00367039 RMS(Int)= 0.01228214 Iteration 3 RMS(Cart)= 0.00003419 RMS(Int)= 0.01228213 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.01228213 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01228213 Iteration 1 RMS(Cart)= 0.03158931 RMS(Int)= 0.00619160 Iteration 2 RMS(Cart)= 0.01607028 RMS(Int)= 0.00691586 Iteration 3 RMS(Cart)= 0.00812002 RMS(Int)= 0.00773863 Iteration 4 RMS(Cart)= 0.00408779 RMS(Int)= 0.00823338 Iteration 5 RMS(Cart)= 0.00205393 RMS(Int)= 0.00849827 Iteration 6 RMS(Cart)= 0.00103099 RMS(Int)= 0.00863491 Iteration 7 RMS(Cart)= 0.00051726 RMS(Int)= 0.00870433 Iteration 8 RMS(Cart)= 0.00025945 RMS(Int)= 0.00873936 Iteration 9 RMS(Cart)= 0.00013012 RMS(Int)= 0.00875699 Iteration 10 RMS(Cart)= 0.00006525 RMS(Int)= 0.00876584 Iteration 11 RMS(Cart)= 0.00003272 RMS(Int)= 0.00877028 Iteration 12 RMS(Cart)= 0.00001641 RMS(Int)= 0.00877251 Iteration 13 RMS(Cart)= 0.00000823 RMS(Int)= 0.00877363 Iteration 14 RMS(Cart)= 0.00000413 RMS(Int)= 0.00877419 Iteration 15 RMS(Cart)= 0.00000207 RMS(Int)= 0.00877447 Iteration 16 RMS(Cart)= 0.00000104 RMS(Int)= 0.00877461 Iteration 17 RMS(Cart)= 0.00000052 RMS(Int)= 0.00877468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142863 -0.663223 -0.240455 2 6 0 0.920489 0.168187 -0.157425 3 6 0 2.143395 -0.168762 0.548763 4 6 0 2.747112 0.662956 1.427756 5 6 0 3.872653 0.361322 2.314180 6 6 0 4.297048 1.343057 3.230484 7 6 0 5.356923 1.109301 4.104335 8 6 0 6.024491 -0.116007 4.082223 9 6 0 5.620221 -1.102047 3.175840 10 6 0 4.561324 -0.868579 2.304343 11 1 0 4.270600 -1.646098 1.603391 12 1 0 6.136761 -2.058143 3.147494 13 1 0 6.852593 -0.302222 4.760733 14 1 0 5.662021 1.885357 4.801989 15 1 0 3.781151 2.300476 3.253606 16 1 0 2.369984 1.684142 1.498327 17 6 0 -1.473173 -0.361382 -0.772195 18 6 0 -1.808826 0.868736 -1.373153 19 6 0 -3.092880 1.102368 -1.854716 20 6 0 -4.079992 0.116289 -1.752266 21 6 0 -3.765531 -1.109217 -1.163395 22 6 0 -2.478954 -1.343133 -0.682155 23 1 0 -2.241152 -2.300712 -0.224084 24 1 0 -4.522297 -1.885294 -1.079260 25 1 0 -5.081545 0.302638 -2.130377 26 1 0 -3.326479 2.058638 -2.315925 27 1 0 -1.056404 1.646309 -1.471306 28 1 0 -0.015756 -1.684309 0.121831 29 1 0 0.778610 1.219064 -0.409992 30 1 0 2.432813 -1.219709 0.545912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352351 0.000000 3 C 2.468670 1.451804 0.000000 4 C 3.590771 2.468632 1.352353 0.000000 5 C 4.868287 3.855049 2.527453 1.464095 0.000000 6 C 5.982088 4.925382 3.757052 2.472785 1.408378 7 C 7.229571 6.223362 4.960070 3.764892 2.442782 8 C 7.551242 6.641252 5.248908 4.288846 2.825638 9 C 6.713924 5.900138 4.456554 3.798130 2.436781 10 C 5.352341 4.515625 3.068907 2.530884 1.409617 11 H 4.883080 4.197064 2.796384 2.771930 2.166406 12 H 7.270328 6.564185 5.125439 4.674569 3.416783 13 H 8.606893 7.720066 6.319418 5.375433 3.912283 14 H 8.100505 7.072948 5.889828 4.623463 3.422531 15 H 6.032401 4.936109 4.011926 2.661660 2.156667 16 H 3.853295 2.672203 2.094342 1.090883 2.161824 17 C 1.464097 2.527450 3.855074 4.868250 6.214971 18 C 2.530876 3.068863 4.515552 5.352009 6.792135 19 C 3.798124 4.456525 5.900089 6.713658 8.151533 20 C 4.288845 5.248906 6.641275 7.551207 8.935356 21 C 3.764897 4.960092 6.223451 7.229742 8.520438 22 C 2.472791 3.757079 4.925486 5.982297 7.226762 23 H 2.661664 4.011967 4.936269 6.032801 7.134972 24 H 4.623472 5.889863 7.073075 8.100804 9.329411 25 H 5.375432 6.319417 7.720089 8.606858 9.996759 26 H 4.674560 5.125394 6.564090 7.269909 8.726182 27 H 2.771910 2.796289 4.196888 4.882445 6.346392 28 H 1.090882 2.094345 2.672281 3.853380 4.910267 29 H 2.102584 1.090074 2.169772 2.749831 4.210693 30 H 2.749938 2.169808 1.090074 2.102585 2.774810 6 7 8 9 10 6 C 0.000000 7 C 1.393411 0.000000 8 C 2.416276 1.395534 0.000000 9 C 2.780703 2.412776 1.399014 0.000000 10 C 2.412242 2.790153 2.422412 1.391142 0.000000 11 H 3.403406 3.876472 3.400282 2.142443 1.086458 12 H 3.867763 3.399469 2.158290 1.087077 2.146617 13 H 3.402854 2.158769 1.086648 2.161099 3.406541 14 H 2.151017 1.087230 2.157523 3.401572 3.877361 15 H 1.087812 2.150743 3.399790 3.868512 3.398923 16 H 2.613481 4.005437 4.824156 4.597928 3.459482 17 C 7.226479 8.520192 8.935354 8.151798 6.792459 18 C 7.661602 9.022677 9.596442 8.931297 7.557847 19 C 8.973751 10.339705 10.947974 10.299712 8.931363 20 C 9.823825 11.150839 11.670296 10.948274 9.596790 21 C 9.503946 10.765220 11.151121 10.340278 9.023283 22 C 8.272760 9.503993 9.824139 8.974346 7.662238 23 H 8.243734 9.385848 9.572778 8.648553 7.397137 24 H 10.333295 11.551461 11.874596 11.026787 9.746521 25 H 10.852617 12.185400 12.732467 12.027339 10.678175 26 H 9.454780 10.840777 11.537159 10.963250 9.598590 27 H 7.131496 8.515099 9.169870 8.586428 7.220738 28 H 6.117920 7.247777 7.391134 6.436633 5.135995 29 H 5.064369 6.430563 7.034321 6.456542 5.102430 30 H 4.153320 5.161112 5.159826 4.133997 2.783152 11 12 13 14 15 11 H 0.000000 12 H 2.456947 0.000000 13 H 4.294356 2.489622 0.000000 14 H 4.963694 4.302781 2.490917 0.000000 15 H 4.305602 4.955574 4.298747 2.471333 0.000000 16 H 3.835867 5.559951 5.889204 4.668210 2.335008 17 C 6.347034 8.726629 9.996758 9.329007 7.134457 18 C 7.221054 9.598709 10.677822 9.745741 7.396257 19 C 8.586816 10.963448 12.027031 11.026019 8.647700 20 C 9.170541 11.537670 12.732467 11.874118 9.572199 21 C 8.516029 10.841568 12.185692 11.551278 9.385537 22 C 7.132460 9.455579 10.852939 10.333173 8.243483 23 H 6.794932 9.034146 10.561182 10.258886 8.338668 24 H 9.196134 11.467818 12.884090 12.350192 10.258735 25 H 10.256765 12.620602 13.794090 12.883591 10.560588 26 H 9.316744 11.676889 12.620074 11.466816 9.033082 27 H 6.976437 9.316538 10.256087 9.195032 6.793722 28 H 4.535342 6.866429 8.402607 8.178237 6.332695 29 H 4.945388 7.218418 8.120590 7.173311 4.858667 30 H 2.162760 4.603306 6.175836 6.179273 4.641263 16 17 18 19 20 16 H 0.000000 17 C 4.910122 0.000000 18 C 5.135439 1.409611 0.000000 19 C 6.436167 2.436773 1.391144 0.000000 20 C 7.390988 2.825635 2.422415 1.399013 0.000000 21 C 7.247907 2.442785 2.790159 2.412777 1.395535 22 C 6.118096 1.408381 2.412242 2.780697 2.416272 23 H 6.333114 2.156669 3.398921 3.868508 3.399789 24 H 8.178531 3.422537 3.877368 3.401572 2.157523 25 H 8.402460 3.912280 3.406544 2.161098 1.086648 26 H 6.865745 3.416774 2.146615 1.087077 2.158290 27 H 4.534345 2.166397 1.086459 2.142454 3.400292 28 H 4.351202 2.161824 3.459496 4.597934 4.824148 29 H 2.527933 2.774803 2.783027 4.133918 5.159828 30 H 3.056697 4.210803 5.102540 6.456651 7.034425 21 22 23 24 25 21 C 0.000000 22 C 1.393409 0.000000 23 H 2.150743 1.087813 0.000000 24 H 1.087231 2.151020 2.471340 0.000000 25 H 2.158769 3.402851 4.298747 2.490915 0.000000 26 H 3.399470 3.867758 4.955570 4.302781 2.489622 27 H 3.876481 3.403405 4.305597 4.963702 4.294367 28 H 4.005415 2.613453 2.334951 4.668183 5.889195 29 H 5.161175 4.153390 4.641374 6.179368 6.175839 30 H 6.430661 5.064468 4.858746 7.173406 8.120693 26 27 28 29 30 26 H 0.000000 27 H 2.456957 0.000000 28 H 5.559964 3.835889 0.000000 29 H 4.603176 2.162453 3.056702 0.000000 30 H 7.218526 4.945489 2.528080 3.098025 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2557159 0.1478520 0.1427813 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7366008098 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005523 0.002294 -0.009562 Rot= 1.000000 -0.000216 -0.000001 0.000367 Ang= -0.05 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) = -618.108368716 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004261223 -0.003757023 -0.007646937 2 6 -0.007942106 0.007162856 0.009261226 3 6 -0.004051630 -0.007157382 0.011509384 4 6 0.004494955 0.003754935 -0.007513654 5 6 0.000536299 0.000023279 0.000169018 6 6 -0.000186180 -0.000211222 -0.000220241 7 6 -0.000001443 -0.000072463 0.000039136 8 6 -0.000095975 -0.000139485 -0.000165815 9 6 0.000047729 0.000174651 0.000179543 10 6 -0.000024466 0.000061179 0.000060585 11 1 0.000150127 0.000190059 0.000104856 12 1 -0.000003141 0.000066909 0.000028462 13 1 -0.000043892 -0.000022408 -0.000068895 14 1 -0.000070923 -0.000170575 -0.000163847 15 1 0.000019083 -0.000060793 -0.000048406 16 1 0.000384702 0.000175335 -0.000222465 17 6 -0.000414846 -0.000027554 -0.000377362 18 6 -0.000042400 -0.000062196 0.000047496 19 6 -0.000174021 -0.000175145 0.000050335 20 6 0.000191774 0.000138412 0.000002222 21 6 -0.000034849 0.000075289 0.000020697 22 6 0.000283614 0.000214273 0.000048926 23 1 0.000031493 0.000060783 -0.000040296 24 1 0.000177831 0.000170704 -0.000020386 25 1 0.000081833 0.000023267 0.000003405 26 1 -0.000023098 -0.000066804 0.000016603 27 1 -0.000172580 -0.000193566 -0.000077896 28 1 0.000000312 -0.000175884 -0.000444931 29 1 0.001964238 0.000048635 -0.001889307 30 1 0.000656337 -0.000048067 -0.002641457 ------------------------------------------------------------------- Cartesian Forces: Max 0.011509384 RMS 0.002578827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010950621 RMS 0.001350435 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 20 out of 31 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 0.00199 0.01485 0.01575 0.01636 Eigenvalues --- 0.01751 0.01754 0.01761 0.01764 0.01768 Eigenvalues --- 0.01792 0.01952 0.02051 0.02097 0.02206 Eigenvalues --- 0.02292 0.02365 0.02387 0.02422 0.02613 Eigenvalues --- 0.02652 0.02677 0.02712 0.02770 0.02896 Eigenvalues --- 0.03217 0.11585 0.12037 0.12997 0.13632 Eigenvalues --- 0.14179 0.15271 0.15764 0.15946 0.15968 Eigenvalues --- 0.15982 0.16001 0.16004 0.16017 0.16107 Eigenvalues --- 0.17575 0.18295 0.20735 0.21699 0.21949 Eigenvalues --- 0.21995 0.22120 0.22311 0.22679 0.23681 Eigenvalues --- 0.25231 0.27964 0.31927 0.32924 0.33781 Eigenvalues --- 0.34463 0.34789 0.34795 0.34808 0.34811 Eigenvalues --- 0.34814 0.34817 0.34823 0.34825 0.34829 Eigenvalues --- 0.34871 0.34968 0.35194 0.35910 0.36397 Eigenvalues --- 0.38287 0.38397 0.39735 0.40866 0.41811 Eigenvalues --- 0.42037 0.42176 0.43390 0.44169 0.44549 Eigenvalues --- 0.49327 0.60238 0.647751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.18729583D-04 EMin= 1.56529990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07019254 RMS(Int)= 0.00118504 Iteration 2 RMS(Cart)= 0.00219471 RMS(Int)= 0.00014667 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00014667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014667 Iteration 1 RMS(Cart)= 0.00008394 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00004240 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00002142 RMS(Int)= 0.00002072 Iteration 4 RMS(Cart)= 0.00001082 RMS(Int)= 0.00002205 Iteration 5 RMS(Cart)= 0.00000547 RMS(Int)= 0.00002277 Iteration 6 RMS(Cart)= 0.00000276 RMS(Int)= 0.00002314 Iteration 7 RMS(Cart)= 0.00000140 RMS(Int)= 0.00002333 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55557 -0.00044 0.00000 -0.00418 -0.00418 2.55139 R2 2.76674 0.00024 0.00000 0.00238 0.00238 2.76912 R3 2.06147 0.00002 0.00000 0.00004 0.00004 2.06151 R4 2.74351 0.00283 0.00000 0.01418 0.01418 2.75769 R5 2.05994 0.00023 0.00000 0.00055 0.00055 2.06049 R6 2.55558 -0.00044 0.00000 -0.00382 -0.00382 2.55176 R7 2.05994 0.00023 0.00000 0.00067 0.00067 2.06061 R8 2.76674 0.00023 0.00000 0.00279 0.00279 2.76953 R9 2.06147 0.00002 0.00000 -0.00007 -0.00007 2.06140 R10 2.66145 -0.00054 0.00000 -0.00153 -0.00153 2.65992 R11 2.66379 -0.00013 0.00000 -0.00095 -0.00095 2.66284 R12 2.63316 -0.00009 0.00000 -0.00009 -0.00009 2.63307 R13 2.05567 -0.00006 0.00000 -0.00016 -0.00016 2.05551 R14 2.63718 -0.00015 0.00000 -0.00014 -0.00014 2.63704 R15 2.05457 -0.00025 0.00000 -0.00070 -0.00070 2.05387 R16 2.64375 -0.00046 0.00000 -0.00117 -0.00117 2.64258 R17 2.05347 -0.00007 0.00000 -0.00016 -0.00016 2.05330 R18 2.62888 -0.00011 0.00000 0.00015 0.00015 2.62903 R19 2.05428 -0.00006 0.00000 -0.00017 -0.00017 2.05410 R20 2.05311 -0.00024 0.00000 -0.00056 -0.00056 2.05255 R21 2.66378 -0.00013 0.00000 -0.00048 -0.00048 2.66330 R22 2.66145 -0.00054 0.00000 -0.00169 -0.00169 2.65976 R23 2.62888 -0.00011 0.00000 -0.00046 -0.00046 2.62842 R24 2.05311 -0.00025 0.00000 -0.00073 -0.00073 2.05238 R25 2.64375 -0.00046 0.00000 -0.00065 -0.00065 2.64310 R26 2.05428 -0.00006 0.00000 -0.00019 -0.00019 2.05409 R27 2.63718 -0.00015 0.00000 -0.00072 -0.00072 2.63646 R28 2.05347 -0.00007 0.00000 -0.00019 -0.00019 2.05328 R29 2.63316 -0.00009 0.00000 0.00011 0.00011 2.63327 R30 2.05457 -0.00025 0.00000 -0.00070 -0.00070 2.05387 R31 2.05567 -0.00006 0.00000 -0.00012 -0.00012 2.05555 A1 2.22686 -0.00017 0.00000 0.00100 0.00100 2.22786 A2 2.05268 0.00023 0.00000 0.00086 0.00086 2.05354 A3 2.00364 -0.00007 0.00000 -0.00186 -0.00186 2.00178 A4 2.15257 0.00128 0.00000 0.00584 0.00516 2.15773 A5 2.06703 0.00199 0.00000 0.01503 0.01440 2.08143 A6 2.03318 -0.00180 0.00000 -0.00508 -0.00582 2.02736 A7 2.15251 0.00129 0.00000 0.00601 0.00538 2.15789 A8 2.03323 -0.00179 0.00000 -0.00394 -0.00463 2.02861 A9 2.06703 0.00198 0.00000 0.01316 0.01257 2.07960 A10 2.22686 -0.00018 0.00000 -0.00257 -0.00257 2.22429 A11 2.05267 0.00024 0.00000 0.00245 0.00245 2.05512 A12 2.00365 -0.00006 0.00000 0.00013 0.00013 2.00377 A13 2.07368 -0.00020 0.00000 0.00005 0.00005 2.07372 A14 2.15449 0.00024 0.00000 -0.00065 -0.00065 2.15384 A15 2.05502 -0.00003 0.00000 0.00061 0.00060 2.05562 A16 2.11798 -0.00004 0.00000 -0.00059 -0.00059 2.11739 A17 2.07651 -0.00003 0.00000 0.00013 0.00013 2.07664 A18 2.08869 0.00006 0.00000 0.00046 0.00046 2.08915 A19 2.09580 0.00009 0.00000 0.00023 0.00023 2.09602 A20 2.08992 -0.00005 0.00000 0.00028 0.00028 2.09021 A21 2.09746 -0.00004 0.00000 -0.00051 -0.00051 2.09695 A22 2.08389 -0.00005 0.00000 0.00012 0.00012 2.08401 A23 2.10031 0.00007 0.00000 -0.00014 -0.00014 2.10017 A24 2.09898 -0.00002 0.00000 0.00002 0.00002 2.09901 A25 2.10312 -0.00005 0.00000 -0.00046 -0.00047 2.10265 A26 2.09379 -0.00002 0.00000 0.00004 0.00004 2.09383 A27 2.08627 0.00006 0.00000 0.00041 0.00041 2.08668 A28 2.11055 0.00008 0.00000 0.00009 0.00008 2.11064 A29 2.09229 -0.00001 0.00000 -0.00068 -0.00068 2.09162 A30 2.08031 -0.00007 0.00000 0.00058 0.00058 2.08089 A31 2.15449 0.00024 0.00000 0.00169 0.00169 2.15618 A32 2.07368 -0.00020 0.00000 -0.00142 -0.00142 2.07225 A33 2.05502 -0.00004 0.00000 -0.00027 -0.00027 2.05475 A34 2.11055 0.00009 0.00000 0.00038 0.00037 2.11092 A35 2.09228 -0.00001 0.00000 0.00050 0.00050 2.09278 A36 2.08032 -0.00008 0.00000 -0.00089 -0.00090 2.07943 A37 2.10312 -0.00005 0.00000 -0.00014 -0.00014 2.10299 A38 2.08627 0.00006 0.00000 0.00062 0.00062 2.08689 A39 2.09379 -0.00002 0.00000 -0.00049 -0.00049 2.09330 A40 2.08389 -0.00005 0.00000 -0.00025 -0.00025 2.08364 A41 2.09898 -0.00002 0.00000 -0.00043 -0.00043 2.09856 A42 2.10031 0.00007 0.00000 0.00067 0.00067 2.10098 A43 2.09579 0.00009 0.00000 0.00012 0.00012 2.09591 A44 2.09746 -0.00004 0.00000 0.00014 0.00014 2.09760 A45 2.08993 -0.00005 0.00000 -0.00026 -0.00026 2.08967 A46 2.11798 -0.00004 0.00000 0.00016 0.00016 2.11815 A47 2.07651 -0.00003 0.00000 -0.00014 -0.00014 2.07637 A48 2.08869 0.00006 0.00000 -0.00002 -0.00002 2.08867 D1 2.99226 0.00313 0.00000 0.03334 0.03362 3.02588 D2 0.12264 -0.00307 0.00000 -0.03514 -0.03542 0.08722 D3 -0.15393 0.00289 0.00000 0.03346 0.03374 -0.12018 D4 -3.02354 -0.00331 0.00000 -0.03502 -0.03530 -3.05884 D5 0.07653 -0.00004 0.00000 0.01840 0.01840 0.09494 D6 -3.06317 -0.00001 0.00000 0.01853 0.01853 -3.04464 D7 -3.06058 0.00020 0.00000 0.01828 0.01828 -3.04230 D8 0.08290 0.00023 0.00000 0.01841 0.01841 0.10131 D9 -2.30384 -0.01095 0.00000 0.00000 0.00000 -2.30383 D10 0.57063 -0.00432 0.00000 0.06746 0.06735 0.63798 D11 0.57064 -0.00432 0.00000 0.07012 0.06995 0.64059 D12 -2.83808 0.00230 0.00000 0.13758 0.13730 -2.70079 D13 2.99228 0.00314 0.00000 0.03476 0.03500 3.02728 D14 -0.15384 0.00289 0.00000 0.03572 0.03597 -0.11788 D15 0.12267 -0.00307 0.00000 -0.03146 -0.03171 0.09097 D16 -3.02345 -0.00331 0.00000 -0.03050 -0.03074 -3.05419 D17 -3.06231 -0.00001 0.00000 0.03939 0.03939 -3.02292 D18 0.07741 -0.00004 0.00000 0.03962 0.03962 0.11702 D19 0.08371 0.00023 0.00000 0.03844 0.03844 0.12215 D20 -3.05976 0.00020 0.00000 0.03867 0.03867 -3.02109 D21 3.13447 -0.00005 0.00000 -0.00253 -0.00253 3.13194 D22 -0.00419 -0.00004 0.00000 -0.00199 -0.00199 -0.00617 D23 -0.00536 -0.00002 0.00000 -0.00274 -0.00274 -0.00810 D24 3.13917 -0.00001 0.00000 -0.00220 -0.00220 3.13697 D25 -3.13530 0.00004 0.00000 0.00505 0.00505 -3.13026 D26 0.01459 0.00008 0.00000 0.00677 0.00677 0.02136 D27 0.00443 0.00001 0.00000 0.00527 0.00527 0.00970 D28 -3.12886 0.00004 0.00000 0.00700 0.00700 -3.12187 D29 0.00263 0.00002 0.00000 0.00014 0.00014 0.00277 D30 -3.14022 0.00000 0.00000 0.00050 0.00049 -3.13973 D31 3.14126 0.00000 0.00000 -0.00040 -0.00040 3.14086 D32 -0.00159 -0.00001 0.00000 -0.00005 -0.00005 -0.00164 D33 0.00116 -0.00000 0.00000 0.00004 0.00004 0.00120 D34 3.13989 -0.00001 0.00000 -0.00057 -0.00057 3.13932 D35 -3.13917 0.00001 0.00000 -0.00032 -0.00032 -3.13948 D36 -0.00044 -0.00000 0.00000 -0.00093 -0.00093 -0.00136 D37 -0.00206 -0.00000 0.00000 0.00249 0.00249 0.00042 D38 3.13657 -0.00001 0.00000 -0.00210 -0.00210 3.13446 D39 -3.14080 0.00001 0.00000 0.00310 0.00310 -3.13770 D40 -0.00217 -0.00000 0.00000 -0.00149 -0.00149 -0.00366 D41 -0.00080 0.00000 0.00000 -0.00523 -0.00523 -0.00603 D42 3.13255 -0.00003 0.00000 -0.00695 -0.00695 3.12560 D43 -3.13944 0.00001 0.00000 -0.00066 -0.00066 -3.14010 D44 -0.00609 -0.00002 0.00000 -0.00238 -0.00238 -0.00847 D45 -3.13536 0.00005 0.00000 0.00086 0.00086 -3.13450 D46 0.01448 0.00008 0.00000 0.00378 0.00378 0.01826 D47 0.00436 0.00001 0.00000 0.00074 0.00074 0.00510 D48 -3.12898 0.00004 0.00000 0.00365 0.00365 -3.12533 D49 3.13453 -0.00005 0.00000 -0.00014 -0.00014 3.13439 D50 -0.00418 -0.00004 0.00000 -0.00143 -0.00143 -0.00561 D51 -0.00528 -0.00002 0.00000 -0.00002 -0.00002 -0.00530 D52 3.13920 -0.00001 0.00000 -0.00131 -0.00131 3.13788 D53 -0.00078 0.00000 0.00000 -0.00108 -0.00108 -0.00186 D54 -3.13946 0.00001 0.00000 0.00094 0.00094 -3.13852 D55 3.13261 -0.00003 0.00000 -0.00397 -0.00396 3.12865 D56 -0.00606 -0.00002 0.00000 -0.00195 -0.00195 -0.00801 D57 -0.00203 -0.00001 0.00000 0.00069 0.00069 -0.00134 D58 -3.14081 0.00001 0.00000 0.00107 0.00107 -3.13974 D59 3.13663 -0.00001 0.00000 -0.00133 -0.00133 3.13529 D60 -0.00215 -0.00000 0.00000 -0.00095 -0.00095 -0.00310 D61 0.00114 -0.00000 0.00000 0.00002 0.00002 0.00116 D62 -3.13919 0.00001 0.00000 0.00053 0.00053 -3.13867 D63 3.13991 -0.00001 0.00000 -0.00036 -0.00036 3.13955 D64 -0.00042 -0.00000 0.00000 0.00015 0.00015 -0.00027 D65 0.00260 0.00002 0.00000 -0.00035 -0.00035 0.00225 D66 3.14129 0.00000 0.00000 0.00095 0.00095 -3.14095 D67 -3.14025 0.00000 0.00000 -0.00085 -0.00085 -3.14110 D68 -0.00156 -0.00001 0.00000 0.00044 0.00044 -0.00112 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.263203 0.001800 NO RMS Displacement 0.070321 0.001200 NO Predicted change in Energy=-3.814029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181806 -0.653188 -0.185110 2 6 0 0.886960 0.167863 -0.104554 3 6 0 2.114176 -0.170635 0.608849 4 6 0 2.725439 0.659275 1.481203 5 6 0 3.876499 0.360760 2.337855 6 6 0 4.280801 1.316869 3.288460 7 6 0 5.360711 1.082578 4.137199 8 6 0 6.068467 -0.117210 4.054160 9 6 0 5.684384 -1.077170 3.112635 10 6 0 4.607241 -0.841814 2.264185 11 1 0 4.335753 -1.595113 1.530302 12 1 0 6.233372 -2.012160 3.035556 13 1 0 6.912518 -0.303070 4.712680 14 1 0 5.650056 1.837871 4.863199 15 1 0 3.733209 2.254041 3.359173 16 1 0 2.337145 1.674472 1.573678 17 6 0 -1.497569 -0.356076 -0.757618 18 6 0 -1.802531 0.846907 -1.425538 19 6 0 -3.073657 1.076124 -1.941575 20 6 0 -4.077985 0.111751 -1.808962 21 6 0 -3.793802 -1.086982 -1.154190 22 6 0 -2.520000 -1.315904 -0.637688 23 1 0 -2.305660 -2.253162 -0.128962 24 1 0 -4.563707 -1.846486 -1.046177 25 1 0 -5.069054 0.294415 -2.215168 26 1 0 -3.283537 2.010816 -2.455206 27 1 0 -1.035800 1.605717 -1.551569 28 1 0 -0.075604 -1.663241 0.213119 29 1 0 0.786675 1.205916 -0.422804 30 1 0 2.429645 -1.213164 0.557372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350139 0.000000 3 C 2.476845 1.459309 0.000000 4 C 3.598782 2.477119 1.350331 0.000000 5 C 4.885006 3.865218 2.525396 1.465572 0.000000 6 C 5.988462 4.934665 3.753298 2.473410 1.407570 7 C 7.239802 6.232465 4.955783 3.765389 2.441628 8 C 7.571300 6.650126 5.244944 4.289390 2.824691 9 C 6.742927 5.908950 4.453890 3.798969 2.436468 10 C 5.382342 4.524474 3.066919 2.531306 1.409112 11 H 4.923231 4.204166 2.795285 2.770882 2.165293 12 H 7.305752 6.572436 5.123271 4.675272 3.416488 13 H 8.627883 7.728834 6.315303 5.375889 3.911250 14 H 8.105641 7.081990 5.885239 4.623891 3.421217 15 H 6.028372 4.944762 4.008067 2.661888 2.155953 16 H 3.854407 2.681300 2.094046 1.090848 2.163196 17 C 1.465357 2.527248 3.866047 4.886415 6.243109 18 C 2.532922 3.072371 4.529317 5.383945 6.830142 19 C 3.799801 4.459380 5.913770 6.746754 8.193286 20 C 4.289783 5.249651 6.653451 7.577040 8.973957 21 C 3.764811 4.958417 6.233153 7.245358 8.551248 22 C 2.472078 3.754087 4.933668 5.992133 7.251224 23 H 2.659666 4.006842 4.941279 6.032153 7.151004 24 H 4.622386 5.886768 7.081081 8.111605 9.357387 25 H 5.376270 6.320190 7.732408 8.634257 10.037795 26 H 4.676643 5.129824 6.578941 7.309568 8.772812 27 H 2.774737 2.803263 4.212503 4.923452 6.388131 28 H 1.090904 2.092937 2.679479 3.853304 4.922418 29 H 2.109673 1.090364 2.172892 2.771799 4.228775 30 H 2.772098 2.173766 1.090430 2.108787 2.782219 6 7 8 9 10 6 C 0.000000 7 C 1.393361 0.000000 8 C 2.416325 1.395459 0.000000 9 C 2.780715 2.412262 1.398396 0.000000 10 C 2.411558 2.789119 2.421619 1.391221 0.000000 11 H 3.402025 3.875111 3.399464 2.142627 1.086163 12 H 3.867677 3.398905 2.157679 1.086985 2.146864 13 H 3.402725 2.158543 1.086561 2.160483 3.405829 14 H 2.150838 1.086859 2.156839 3.400458 3.875958 15 H 1.087727 2.150910 3.399892 3.868440 3.398124 16 H 2.616516 4.007983 4.825523 4.598253 3.458588 17 C 7.249762 8.547804 8.969680 8.190194 6.829051 18 C 7.710355 9.072575 9.638942 8.963871 7.586238 19 C 9.027695 10.396639 10.997786 10.338520 8.964547 20 C 9.864346 11.197692 11.720883 10.997249 9.640175 21 C 9.524434 10.794021 11.195164 10.394320 9.073198 22 C 8.282332 9.521442 9.859617 9.024069 7.709941 23 H 8.234401 9.386188 9.601395 8.702397 7.450319 24 H 10.345106 11.573283 11.918345 11.086520 9.801743 25 H 10.897482 12.237392 12.787426 12.079038 10.723167 26 H 9.523155 10.910750 11.591390 10.998187 9.626762 27 H 7.195524 8.576194 9.212127 8.608923 7.238391 28 H 6.108767 7.245098 7.409008 6.475193 5.177900 29 H 5.098501 6.459926 7.049198 6.457505 5.099984 30 H 4.157726 5.164953 5.164268 4.140192 2.791601 11 12 13 14 15 11 H 0.000000 12 H 2.457779 0.000000 13 H 4.293789 2.488969 0.000000 14 H 4.961953 4.301543 2.489999 0.000000 15 H 4.303930 4.955402 4.298698 2.471760 0.000000 16 H 3.832297 5.559580 5.890505 4.671512 2.339420 17 C 6.387287 8.769164 10.032773 9.353904 7.149945 18 C 7.237332 9.625558 10.721578 9.801595 7.451033 19 C 8.607485 10.996823 12.079113 11.090012 8.707401 20 C 9.211680 11.588979 12.786518 11.921912 9.608005 21 C 8.576383 10.906610 12.233559 11.573685 9.390887 22 C 7.195796 9.518351 10.891495 10.341946 8.235412 23 H 6.877103 9.109738 10.593354 10.244590 8.303608 24 H 9.268324 11.544043 12.932529 12.361883 10.249890 25 H 10.298022 12.674195 13.853163 12.937729 10.601567 26 H 9.324193 11.700614 12.676443 11.549807 9.115969 27 H 6.971142 9.325857 10.298546 9.268431 6.875984 28 H 4.604311 6.920338 8.421992 8.164815 6.304744 29 H 4.925073 7.209909 8.134875 7.210664 4.907543 30 H 2.173874 4.609570 6.179887 6.182233 4.644445 16 17 18 19 20 16 H 0.000000 17 C 4.925758 0.000000 18 C 5.178521 1.409357 0.000000 19 C 6.480108 2.436597 1.390898 0.000000 20 C 7.418776 2.825373 2.421809 1.398669 0.000000 21 C 7.256404 2.442167 2.789035 2.411973 1.395152 22 C 6.117543 1.407487 2.411062 2.780010 2.416071 23 H 6.315135 2.155726 3.397746 3.867755 3.399463 24 H 8.178175 3.421374 3.875871 3.400535 2.156957 25 H 8.432774 3.911917 3.405721 2.160447 1.086548 26 H 6.923662 3.416675 2.146691 1.086976 2.157597 27 H 4.598767 2.166152 1.086071 2.141362 3.398980 28 H 4.337373 2.161711 3.459525 4.597298 4.822703 29 H 2.570884 2.787416 2.799705 4.150382 5.175282 30 H 3.062658 4.229279 5.107556 6.463119 7.050119 21 22 23 24 25 21 C 0.000000 22 C 1.393467 0.000000 23 H 2.150728 1.087748 0.000000 24 H 1.086861 2.150610 2.470920 0.000000 25 H 2.158750 3.402829 4.298692 2.491059 0.000000 26 H 3.398436 3.866966 4.954712 4.301509 2.488317 27 H 3.874933 3.402042 4.304335 4.961779 4.292669 28 H 4.003324 2.611434 2.331990 4.665027 5.887575 29 H 5.174270 4.164114 4.649096 6.191312 6.191361 30 H 6.455746 5.092907 4.896505 7.202738 8.135739 26 27 28 29 30 26 H 0.000000 27 H 2.456214 0.000000 28 H 5.559631 3.836950 0.000000 29 H 4.620081 2.180680 3.062676 0.000000 30 H 7.218734 4.939942 2.568530 3.084160 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3095189 0.1464984 0.1418773 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9167790438 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.003947 0.000797 0.006848 Rot= 1.000000 -0.000232 -0.000050 -0.000048 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.108756467 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003172349 -0.003697419 -0.006890065 2 6 -0.002638751 0.007210640 0.007589597 3 6 -0.005395387 -0.006860521 0.006403780 4 6 0.004578280 0.003308673 -0.006395953 5 6 0.000064710 0.000030524 -0.000140846 6 6 -0.000042576 0.000009297 -0.000086715 7 6 0.000070866 -0.000103551 0.000034884 8 6 -0.000101373 0.000031177 0.000169714 9 6 0.000162321 0.000119278 -0.000272478 10 6 -0.000161454 -0.000084891 0.000174475 11 1 0.000005000 -0.000020077 0.000042771 12 1 0.000001362 -0.000004072 -0.000002603 13 1 -0.000014756 -0.000036208 0.000006902 14 1 -0.000005891 0.000052264 -0.000029774 15 1 -0.000010789 -0.000008941 0.000021802 16 1 -0.000010970 -0.000035942 -0.000022900 17 6 -0.000085227 0.000162927 -0.000182917 18 6 0.000285493 -0.000040237 0.000062818 19 6 -0.000260287 -0.000127982 -0.000114151 20 6 0.000048656 0.000200798 0.000009592 21 6 0.000018700 -0.000053378 0.000062028 22 6 0.000023079 -0.000161801 -0.000055950 23 1 -0.000021038 0.000022600 0.000028543 24 1 -0.000014746 -0.000002681 0.000007626 25 1 -0.000011625 -0.000025933 0.000007619 26 1 0.000036471 0.000027522 0.000016173 27 1 0.000140462 -0.000004183 0.000100675 28 1 0.000047212 0.000035983 -0.000006426 29 1 0.000085534 -0.000041892 -0.000210356 30 1 0.000034376 0.000098025 -0.000327865 ------------------------------------------------------------------- Cartesian Forces: Max 0.007589597 RMS 0.002050986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009019152 RMS 0.001061909 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 20 out of 31 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= -3.88D-04 DEPred=-3.81D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.9424D+00 6.4391D-01 Trust test= 1.02D+00 RLast= 2.15D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00199 0.01366 0.01576 0.01634 Eigenvalues --- 0.01750 0.01754 0.01761 0.01764 0.01768 Eigenvalues --- 0.01792 0.01951 0.02050 0.02090 0.02206 Eigenvalues --- 0.02285 0.02362 0.02378 0.02423 0.02613 Eigenvalues --- 0.02653 0.02674 0.02722 0.02768 0.02871 Eigenvalues --- 0.03215 0.11742 0.12037 0.13041 0.13691 Eigenvalues --- 0.14283 0.15277 0.15764 0.15948 0.15977 Eigenvalues --- 0.15982 0.16001 0.16005 0.16030 0.16110 Eigenvalues --- 0.17591 0.18329 0.20757 0.21702 0.21947 Eigenvalues --- 0.21995 0.22120 0.22307 0.22674 0.23680 Eigenvalues --- 0.25234 0.28050 0.31927 0.32915 0.33862 Eigenvalues --- 0.34453 0.34789 0.34796 0.34808 0.34811 Eigenvalues --- 0.34814 0.34818 0.34823 0.34825 0.34829 Eigenvalues --- 0.34870 0.34980 0.35207 0.35940 0.36359 Eigenvalues --- 0.38284 0.38397 0.39745 0.40863 0.41812 Eigenvalues --- 0.42070 0.42164 0.43403 0.44161 0.44635 Eigenvalues --- 0.49333 0.60263 0.647761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.11944538D-05 EMin= 1.59807935D-03 Quartic linear search produced a step of 0.10177. Iteration 1 RMS(Cart)= 0.00888580 RMS(Int)= 0.00002732 Iteration 2 RMS(Cart)= 0.00005309 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000244 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000260 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55139 -0.00003 -0.00043 0.00022 -0.00021 2.55119 R2 2.76912 -0.00012 0.00024 0.00001 0.00025 2.76937 R3 2.06151 -0.00003 0.00000 -0.00022 -0.00022 2.06129 R4 2.75769 -0.00009 0.00144 -0.00094 0.00050 2.75820 R5 2.06049 0.00001 0.00006 -0.00020 -0.00014 2.06035 R6 2.55176 -0.00015 -0.00039 -0.00021 -0.00060 2.55115 R7 2.06061 -0.00007 0.00007 -0.00024 -0.00017 2.06044 R8 2.76953 -0.00007 0.00028 -0.00042 -0.00014 2.76939 R9 2.06140 -0.00003 -0.00001 -0.00012 -0.00012 2.06128 R10 2.65992 -0.00004 -0.00016 -0.00000 -0.00016 2.65976 R11 2.66284 -0.00002 -0.00010 -0.00006 -0.00016 2.66268 R12 2.63307 0.00004 -0.00001 0.00013 0.00012 2.63320 R13 2.05551 -0.00000 -0.00002 0.00002 0.00001 2.05551 R14 2.63704 -0.00005 -0.00001 -0.00014 -0.00015 2.63688 R15 2.05387 0.00001 -0.00007 0.00012 0.00005 2.05391 R16 2.64258 0.00005 -0.00012 0.00022 0.00010 2.64269 R17 2.05330 -0.00000 -0.00002 0.00001 -0.00001 2.05329 R18 2.62903 -0.00002 0.00002 -0.00005 -0.00003 2.62899 R19 2.05410 0.00000 -0.00002 0.00003 0.00001 2.05411 R20 2.05255 -0.00002 -0.00006 0.00002 -0.00004 2.05251 R21 2.66330 -0.00020 -0.00005 -0.00027 -0.00032 2.66298 R22 2.65976 0.00004 -0.00017 0.00008 -0.00009 2.65968 R23 2.62842 0.00017 -0.00005 0.00037 0.00032 2.62873 R24 2.05238 0.00008 -0.00007 0.00018 0.00011 2.05249 R25 2.64310 -0.00006 -0.00007 0.00000 -0.00007 2.64304 R26 2.05409 0.00001 -0.00002 0.00004 0.00003 2.05411 R27 2.63646 0.00014 -0.00007 0.00022 0.00015 2.63660 R28 2.05328 0.00000 -0.00002 0.00003 0.00001 2.05329 R29 2.63327 0.00001 0.00001 0.00015 0.00016 2.63343 R30 2.05387 0.00001 -0.00007 0.00012 0.00005 2.05392 R31 2.05555 -0.00001 -0.00001 -0.00002 -0.00003 2.05552 A1 2.22786 -0.00058 0.00010 -0.00206 -0.00196 2.22590 A2 2.05354 0.00024 0.00009 0.00059 0.00068 2.05422 A3 2.00178 0.00034 -0.00019 0.00146 0.00127 2.00305 A4 2.15773 0.00021 0.00052 -0.00068 -0.00023 2.15749 A5 2.08143 0.00075 0.00147 -0.00068 0.00071 2.08214 A6 2.02736 -0.00019 -0.00059 0.00166 0.00099 2.02834 A7 2.15789 0.00020 0.00055 -0.00013 0.00034 2.15823 A8 2.02861 -0.00036 -0.00047 -0.00004 -0.00060 2.02800 A9 2.07960 0.00094 0.00128 0.00081 0.00201 2.08161 A10 2.22429 0.00003 -0.00026 0.00049 0.00022 2.22451 A11 2.05512 -0.00005 0.00025 -0.00060 -0.00035 2.05477 A12 2.00377 0.00001 0.00001 0.00011 0.00012 2.00390 A13 2.07372 -0.00007 0.00000 -0.00027 -0.00027 2.07346 A14 2.15384 0.00007 -0.00007 0.00037 0.00030 2.15414 A15 2.05562 -0.00000 0.00006 -0.00009 -0.00003 2.05559 A16 2.11739 0.00002 -0.00006 0.00016 0.00010 2.11749 A17 2.07664 -0.00000 0.00001 0.00008 0.00009 2.07673 A18 2.08915 -0.00001 0.00005 -0.00024 -0.00019 2.08896 A19 2.09602 -0.00000 0.00002 -0.00003 -0.00001 2.09602 A20 2.09021 -0.00005 0.00003 -0.00053 -0.00050 2.08970 A21 2.09695 0.00005 -0.00005 0.00056 0.00051 2.09746 A22 2.08401 -0.00003 0.00001 -0.00017 -0.00016 2.08385 A23 2.10017 0.00004 -0.00001 0.00037 0.00036 2.10053 A24 2.09901 -0.00002 0.00000 -0.00020 -0.00020 2.09881 A25 2.10265 0.00002 -0.00005 0.00020 0.00014 2.10279 A26 2.09383 -0.00001 0.00000 0.00008 0.00008 2.09390 A27 2.08668 -0.00001 0.00004 -0.00024 -0.00020 2.08648 A28 2.11064 -0.00000 0.00001 -0.00003 -0.00003 2.11061 A29 2.09162 0.00003 -0.00007 0.00048 0.00041 2.09203 A30 2.08089 -0.00003 0.00006 -0.00046 -0.00040 2.08048 A31 2.15618 -0.00046 0.00017 -0.00144 -0.00127 2.15491 A32 2.07225 0.00028 -0.00014 0.00089 0.00074 2.07299 A33 2.05475 0.00018 -0.00003 0.00055 0.00053 2.05528 A34 2.11092 -0.00006 0.00004 -0.00026 -0.00023 2.11070 A35 2.09278 -0.00012 0.00005 -0.00055 -0.00050 2.09228 A36 2.07943 0.00018 -0.00009 0.00084 0.00075 2.08018 A37 2.10299 -0.00003 -0.00001 -0.00006 -0.00007 2.10292 A38 2.08689 -0.00003 0.00006 -0.00030 -0.00024 2.08665 A39 2.09330 0.00006 -0.00005 0.00037 0.00032 2.09362 A40 2.08364 0.00003 -0.00003 0.00012 0.00009 2.08373 A41 2.09856 0.00002 -0.00004 0.00010 0.00006 2.09862 A42 2.10098 -0.00004 0.00007 -0.00022 -0.00015 2.10083 A43 2.09591 -0.00000 0.00001 0.00004 0.00005 2.09596 A44 2.09760 -0.00000 0.00001 0.00006 0.00008 2.09768 A45 2.08967 0.00000 -0.00003 -0.00010 -0.00012 2.08955 A46 2.11815 -0.00012 0.00002 -0.00039 -0.00038 2.11777 A47 2.07637 0.00007 -0.00001 0.00041 0.00039 2.07676 A48 2.08867 0.00005 -0.00000 -0.00002 -0.00002 2.08865 D1 3.02588 0.00237 0.00342 0.00387 0.00732 3.03320 D2 0.08722 -0.00223 -0.00360 0.00184 -0.00179 0.08543 D3 -0.12018 0.00232 0.00343 0.00188 0.00534 -0.11484 D4 -3.05884 -0.00228 -0.00359 -0.00015 -0.00377 -3.06261 D5 0.09494 -0.00003 0.00187 -0.00480 -0.00293 0.09201 D6 -3.04464 -0.00001 0.00189 -0.00379 -0.00190 -3.04654 D7 -3.04230 0.00002 0.00186 -0.00286 -0.00100 -3.04330 D8 0.10131 0.00004 0.00187 -0.00184 0.00003 0.10134 D9 -2.30383 -0.00902 0.00000 0.00000 -0.00000 -2.30383 D10 0.63798 -0.00439 0.00685 0.00375 0.01059 0.64857 D11 0.64059 -0.00445 0.00712 0.00173 0.00883 0.64942 D12 -2.70079 0.00018 0.01397 0.00548 0.01942 -2.68137 D13 3.02728 0.00233 0.00356 0.00248 0.00607 3.03335 D14 -0.11788 0.00231 0.00366 0.00172 0.00541 -0.11247 D15 0.09097 -0.00228 -0.00323 -0.00128 -0.00454 0.08643 D16 -3.05419 -0.00230 -0.00313 -0.00204 -0.00520 -3.05939 D17 -3.02292 -0.00001 0.00401 -0.01322 -0.00921 -3.03214 D18 0.11702 -0.00003 0.00403 -0.01367 -0.00963 0.10739 D19 0.12215 0.00001 0.00391 -0.01248 -0.00857 0.11358 D20 -3.02109 -0.00000 0.00394 -0.01292 -0.00899 -3.03008 D21 3.13194 -0.00002 -0.00026 0.00069 0.00044 3.13237 D22 -0.00617 0.00001 -0.00020 0.00097 0.00076 -0.00541 D23 -0.00810 -0.00001 -0.00028 0.00111 0.00083 -0.00727 D24 3.13697 0.00002 -0.00022 0.00138 0.00116 3.13813 D25 -3.13026 -0.00005 0.00051 -0.00426 -0.00374 -3.13400 D26 0.02136 0.00000 0.00069 -0.00243 -0.00174 0.01962 D27 0.00970 -0.00006 0.00054 -0.00470 -0.00416 0.00554 D28 -3.12187 -0.00001 0.00071 -0.00286 -0.00215 -3.12402 D29 0.00277 0.00002 0.00001 0.00095 0.00096 0.00373 D30 -3.13973 0.00001 0.00005 -0.00007 -0.00002 -3.13975 D31 3.14086 -0.00000 -0.00004 0.00067 0.00063 3.14149 D32 -0.00164 -0.00002 -0.00001 -0.00035 -0.00035 -0.00199 D33 0.00120 0.00002 0.00000 0.00051 0.00051 0.00171 D34 3.13932 -0.00001 -0.00006 0.00013 0.00007 3.13939 D35 -3.13948 0.00004 -0.00003 0.00153 0.00150 -3.13799 D36 -0.00136 0.00001 -0.00009 0.00116 0.00106 -0.00030 D37 0.00042 -0.00009 0.00025 -0.00408 -0.00383 -0.00340 D38 3.13446 -0.00001 -0.00021 0.00059 0.00037 3.13484 D39 -3.13770 -0.00006 0.00032 -0.00371 -0.00339 -3.14109 D40 -0.00366 0.00002 -0.00015 0.00096 0.00081 -0.00285 D41 -0.00603 0.00011 -0.00053 0.00626 0.00573 -0.00031 D42 3.12560 0.00006 -0.00071 0.00444 0.00374 3.12933 D43 -3.14010 0.00003 -0.00007 0.00161 0.00155 -3.13856 D44 -0.00847 -0.00002 -0.00024 -0.00020 -0.00044 -0.00892 D45 -3.13450 0.00003 0.00009 0.00144 0.00152 -3.13297 D46 0.01826 -0.00000 0.00038 -0.00093 -0.00055 0.01771 D47 0.00510 0.00001 0.00007 0.00043 0.00050 0.00560 D48 -3.12533 -0.00002 0.00037 -0.00194 -0.00157 -3.12690 D49 3.13439 -0.00005 -0.00001 -0.00261 -0.00262 3.13176 D50 -0.00561 -0.00000 -0.00015 0.00040 0.00025 -0.00536 D51 -0.00530 -0.00003 -0.00000 -0.00165 -0.00165 -0.00695 D52 3.13788 0.00002 -0.00013 0.00136 0.00123 3.13911 D53 -0.00186 0.00002 -0.00011 0.00120 0.00109 -0.00077 D54 -3.13852 -0.00002 0.00010 -0.00117 -0.00107 -3.13959 D55 3.12865 0.00005 -0.00040 0.00354 0.00314 3.13178 D56 -0.00801 0.00001 -0.00020 0.00117 0.00098 -0.00703 D57 -0.00134 -0.00003 0.00007 -0.00162 -0.00155 -0.00290 D58 -3.13974 -0.00002 0.00011 -0.00147 -0.00136 -3.14111 D59 3.13529 0.00001 -0.00014 0.00075 0.00062 3.13591 D60 -0.00310 0.00002 -0.00010 0.00090 0.00080 -0.00230 D61 0.00116 0.00001 0.00000 0.00041 0.00042 0.00157 D62 -3.13867 0.00000 0.00005 -0.00033 -0.00028 -3.13895 D63 3.13955 0.00000 -0.00004 0.00026 0.00023 3.13978 D64 -0.00027 -0.00001 0.00002 -0.00048 -0.00047 -0.00074 D65 0.00225 0.00002 -0.00004 0.00124 0.00121 0.00346 D66 -3.14095 -0.00003 0.00010 -0.00179 -0.00169 3.14055 D67 -3.14110 0.00003 -0.00009 0.00199 0.00190 -3.13920 D68 -0.00112 -0.00002 0.00005 -0.00104 -0.00100 -0.00211 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.035135 0.001800 NO RMS Displacement 0.008891 0.001200 NO Predicted change in Energy=-9.167161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187335 -0.654721 -0.176660 2 6 0 0.879936 0.167883 -0.093983 3 6 0 2.107991 -0.170903 0.618382 4 6 0 2.718272 0.656843 1.492984 5 6 0 3.874224 0.359628 2.343355 6 6 0 4.283708 1.317326 3.290009 7 6 0 5.368821 1.084969 4.132731 8 6 0 6.077406 -0.114020 4.046609 9 6 0 5.689176 -1.074852 3.107599 10 6 0 4.604458 -0.843045 2.267896 11 1 0 4.328059 -1.598733 1.538347 12 1 0 6.238407 -2.009509 3.028174 13 1 0 6.925464 -0.298750 4.700272 14 1 0 5.661664 1.841921 4.855630 15 1 0 3.735958 2.254247 3.362848 16 1 0 2.325226 1.669495 1.592271 17 6 0 -1.500280 -0.358305 -0.756291 18 6 0 -1.800732 0.845126 -1.425091 19 6 0 -3.069422 1.075711 -1.946936 20 6 0 -4.075520 0.112730 -1.818050 21 6 0 -3.795303 -1.086783 -1.162830 22 6 0 -2.523659 -1.317705 -0.641690 23 1 0 -2.312945 -2.254865 -0.131305 24 1 0 -4.566737 -1.845141 -1.057459 25 1 0 -5.064958 0.296835 -2.227584 26 1 0 -3.276122 2.011267 -2.460311 27 1 0 -1.032705 1.603652 -1.545294 28 1 0 -0.081623 -1.664131 0.223011 29 1 0 0.780874 1.204488 -0.417046 30 1 0 2.430036 -1.210660 0.554911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350030 0.000000 3 C 2.476831 1.459575 0.000000 4 C 3.598675 2.477302 1.350013 0.000000 5 C 4.886270 3.865636 2.525187 1.465500 0.000000 6 C 5.991410 4.935411 3.753153 2.473080 1.407486 7 C 7.243496 6.233477 4.955892 3.765230 2.441681 8 C 7.574651 6.651140 5.245210 4.289407 2.824788 9 C 6.745091 5.909594 4.454010 3.798950 2.436361 10 C 5.382620 4.524656 3.066760 2.531373 1.409028 11 H 4.921502 4.204162 2.795306 2.771479 2.165452 12 H 7.307296 6.572831 5.123271 4.675210 3.416307 13 H 8.631517 7.729879 6.315553 5.375901 3.911341 14 H 8.109744 7.082795 5.885092 4.623348 3.421061 15 H 6.031786 4.945651 4.007957 2.661536 2.155937 16 H 3.852798 2.680886 2.093493 1.090782 2.163163 17 C 1.465489 2.526055 3.865808 4.887325 6.245680 18 C 2.532029 3.068630 4.526170 5.382566 6.829496 19 C 3.799302 4.455897 5.911050 6.745806 8.193509 20 C 4.289654 5.247094 6.652253 7.577244 8.976451 21 C 3.765188 4.957266 6.233814 7.247085 8.556113 22 C 2.472694 3.753854 4.935091 5.994458 7.256504 23 H 2.660965 4.008190 4.944654 6.035686 7.158252 24 H 4.622994 5.886154 7.082621 8.113942 9.363565 25 H 5.376147 6.317488 7.731074 8.634287 10.040239 26 H 4.675806 5.125466 6.574869 7.307241 8.771007 27 H 2.772734 2.797487 4.206484 4.919086 6.383348 28 H 1.090789 2.093169 2.679638 3.852164 4.923432 29 H 2.109946 1.090290 2.173718 2.775183 4.231124 30 H 2.773967 2.173535 1.090338 2.109652 2.783885 6 7 8 9 10 6 C 0.000000 7 C 1.393427 0.000000 8 C 2.416309 1.395379 0.000000 9 C 2.780491 2.412125 1.398449 0.000000 10 C 2.411390 2.789103 2.421750 1.391204 0.000000 11 H 3.402013 3.875083 3.399407 2.142346 1.086141 12 H 3.867459 3.398826 2.157779 1.086990 2.146730 13 H 3.402854 2.158684 1.086555 2.160405 3.405845 14 H 2.150611 1.086884 2.157096 3.400578 3.875964 15 H 1.087730 2.150854 3.399793 3.868218 3.398004 16 H 2.615720 4.007378 4.825304 4.598241 3.458934 17 C 7.254985 8.553953 8.974901 8.193373 6.829971 18 C 7.712040 9.074657 9.639737 8.962718 7.583834 19 C 9.030642 10.400306 11.000113 10.338582 8.962972 20 C 9.870158 11.205026 11.727214 11.000985 9.641083 21 C 9.532992 10.804658 11.205128 10.401541 9.076633 22 C 8.291073 9.532008 9.869515 9.031434 7.713692 23 H 8.245106 9.399256 9.614373 8.713028 7.456531 24 H 10.355291 11.586152 11.930887 11.096162 9.806783 25 H 10.903339 12.244938 12.794006 12.082926 10.724098 26 H 9.523590 10.911520 11.590744 10.995560 9.623232 27 H 7.192106 8.572545 9.207250 8.602760 7.232175 28 H 6.111602 7.249192 7.413257 6.478442 5.178329 29 H 5.101454 6.462507 7.050952 6.458323 5.101088 30 H 4.160238 5.167897 5.166999 4.142059 2.792413 11 12 13 14 15 11 H 0.000000 12 H 2.457184 0.000000 13 H 4.293512 2.488907 0.000000 14 H 4.961952 4.301830 2.490742 0.000000 15 H 4.304050 4.955187 4.298772 2.471184 0.000000 16 H 3.833479 5.559665 5.890318 4.670231 2.338172 17 C 6.385417 8.771313 10.038465 9.360988 7.156181 18 C 7.233014 9.623319 10.722641 9.804509 7.454188 19 C 8.603637 10.995725 12.081898 11.094766 8.711828 20 C 9.209487 11.591673 12.793728 11.930669 9.614936 21 C 8.575981 10.912895 12.244664 11.585913 9.400220 22 C 7.195664 9.524720 10.902328 10.353901 8.244876 23 H 6.879038 9.119656 10.607484 10.259023 8.314471 24 H 9.269105 11.552946 12.946562 12.376559 10.260548 25 H 10.295833 12.677077 13.860741 12.946800 10.608512 26 H 9.319063 11.696853 12.676060 11.551437 9.117977 27 H 6.964330 9.318831 10.293623 9.265159 6.874102 28 H 4.602138 6.923222 8.426707 8.169388 6.307630 29 H 4.925863 7.209992 8.136501 7.213150 4.911427 30 H 2.172610 4.610735 6.182594 6.185293 4.647099 16 17 18 19 20 16 H 0.000000 17 C 4.925668 0.000000 18 C 5.177604 1.409188 0.000000 19 C 6.479258 2.436440 1.391066 0.000000 20 C 7.417773 2.825079 2.421876 1.398635 0.000000 21 C 7.255930 2.441943 2.789151 2.412075 1.395229 22 C 6.117649 1.407440 2.411261 2.780281 2.416245 23 H 6.315373 2.155916 3.397968 3.868011 3.399601 24 H 8.177584 3.421191 3.876013 3.400661 2.157093 25 H 8.431507 3.911629 3.405846 2.160458 1.086554 26 H 6.922090 3.416456 2.146705 1.086989 2.157773 27 H 4.596123 2.165739 1.086129 2.142021 3.399407 28 H 4.333688 2.162592 3.459472 4.598081 4.824353 29 H 2.576549 2.785870 2.794636 4.145109 5.171008 30 H 3.063069 4.230029 5.103535 6.459936 7.050147 21 22 23 24 25 21 C 0.000000 22 C 1.393553 0.000000 23 H 2.150778 1.087733 0.000000 24 H 1.086886 2.150632 2.470873 0.000000 25 H 2.158732 3.402940 4.298737 2.491080 0.000000 26 H 3.398664 3.867252 4.954984 4.301810 2.488649 27 H 3.875134 3.402024 4.304245 4.962009 4.293292 28 H 4.005659 2.613668 2.335231 4.667828 5.889350 29 H 5.171800 4.163156 4.649784 6.189290 6.186731 30 H 6.459166 5.097294 4.904806 7.208130 8.135709 26 27 28 29 30 26 H 0.000000 27 H 2.456894 0.000000 28 H 5.560000 3.835344 0.000000 29 H 4.613572 2.172866 3.063095 0.000000 30 H 7.213364 4.931713 2.573757 3.081781 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3204559 0.1463961 0.1417426 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8917898819 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000369 -0.000514 0.000594 Rot= 1.000000 0.000094 0.000035 0.000014 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.108765699 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003136823 -0.003417621 -0.007055950 2 6 -0.002516097 0.006778420 0.007374384 3 6 -0.005198394 -0.006685982 0.005867203 4 6 0.004494825 0.003252076 -0.006215874 5 6 -0.000027917 0.000026895 0.000007988 6 6 0.000005388 0.000008138 -0.000014904 7 6 0.000025982 -0.000001621 0.000005624 8 6 0.000009893 0.000037510 0.000017961 9 6 -0.000097120 -0.000059220 0.000024954 10 6 0.000116432 0.000009312 -0.000038708 11 1 -0.000005741 0.000002607 0.000007952 12 1 0.000013431 0.000005874 0.000007401 13 1 0.000011438 0.000007651 -0.000009972 14 1 0.000002469 -0.000010922 0.000009603 15 1 -0.000003882 -0.000007239 -0.000001471 16 1 0.000000752 0.000006499 -0.000007892 17 6 -0.000019326 0.000057649 -0.000017431 18 6 0.000050765 -0.000003463 0.000035614 19 6 -0.000111613 -0.000028482 0.000034004 20 6 0.000062354 0.000095549 -0.000054649 21 6 0.000062943 -0.000054308 0.000052999 22 6 -0.000102743 -0.000014256 0.000039504 23 1 0.000023096 0.000000349 -0.000015034 24 1 -0.000007808 0.000009430 -0.000024216 25 1 -0.000003978 -0.000019619 0.000000770 26 1 0.000011527 -0.000002877 -0.000012816 27 1 0.000033674 -0.000027367 -0.000012058 28 1 0.000011000 -0.000001988 0.000028828 29 1 0.000035319 0.000011805 0.000007053 30 1 -0.000013494 0.000025202 -0.000040866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007374384 RMS 0.001982242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008790421 RMS 0.001031377 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 20 out of 31 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-06 DEPred=-9.17D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.9424D+00 1.0865D-01 Trust test= 1.01D+00 RLast= 3.62D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00160 0.00197 0.01259 0.01574 0.01635 Eigenvalues --- 0.01752 0.01754 0.01761 0.01764 0.01773 Eigenvalues --- 0.01793 0.01974 0.02084 0.02114 0.02205 Eigenvalues --- 0.02333 0.02373 0.02420 0.02484 0.02616 Eigenvalues --- 0.02652 0.02683 0.02722 0.02769 0.02863 Eigenvalues --- 0.03216 0.11683 0.12047 0.13155 0.13682 Eigenvalues --- 0.14292 0.15269 0.15762 0.15933 0.15980 Eigenvalues --- 0.15980 0.16001 0.16005 0.16031 0.16100 Eigenvalues --- 0.17597 0.18353 0.20747 0.21660 0.21958 Eigenvalues --- 0.21994 0.22121 0.22282 0.22610 0.23643 Eigenvalues --- 0.25258 0.27527 0.31932 0.32894 0.33828 Eigenvalues --- 0.34417 0.34790 0.34797 0.34807 0.34812 Eigenvalues --- 0.34814 0.34818 0.34823 0.34825 0.34829 Eigenvalues --- 0.34869 0.34980 0.35209 0.35911 0.36223 Eigenvalues --- 0.38283 0.38396 0.39763 0.40909 0.41709 Eigenvalues --- 0.41870 0.42157 0.43510 0.43918 0.44297 Eigenvalues --- 0.49335 0.60370 0.647941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.30144909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04670 -0.04670 Iteration 1 RMS(Cart)= 0.00389260 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55119 0.00002 -0.00001 -0.00003 -0.00004 2.55115 R2 2.76937 -0.00001 0.00001 0.00007 0.00008 2.76946 R3 2.06129 0.00001 -0.00001 0.00004 0.00003 2.06133 R4 2.75820 0.00004 0.00002 0.00023 0.00026 2.75845 R5 2.06035 0.00001 -0.00001 -0.00001 -0.00002 2.06033 R6 2.55115 0.00004 -0.00003 0.00001 -0.00002 2.55114 R7 2.06044 -0.00003 -0.00001 -0.00007 -0.00008 2.06036 R8 2.76939 0.00005 -0.00001 0.00007 0.00006 2.76946 R9 2.06128 0.00001 -0.00001 0.00004 0.00003 2.06131 R10 2.65976 0.00001 -0.00001 0.00004 0.00003 2.65980 R11 2.66268 0.00005 -0.00001 0.00007 0.00006 2.66274 R12 2.63320 0.00002 0.00001 0.00004 0.00004 2.63324 R13 2.05551 -0.00000 0.00000 -0.00001 -0.00001 2.05550 R14 2.63688 -0.00002 -0.00001 -0.00003 -0.00004 2.63684 R15 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05392 R16 2.64269 0.00003 0.00000 0.00004 0.00005 2.64273 R17 2.05329 0.00000 -0.00000 0.00000 0.00000 2.05329 R18 2.62899 -0.00001 -0.00000 -0.00003 -0.00003 2.62897 R19 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R20 2.05251 -0.00001 -0.00000 0.00000 0.00000 2.05251 R21 2.66298 -0.00005 -0.00001 -0.00007 -0.00009 2.66289 R22 2.65968 0.00003 -0.00000 0.00006 0.00006 2.65973 R23 2.62873 0.00003 0.00001 0.00006 0.00007 2.62881 R24 2.05249 0.00001 0.00001 -0.00000 0.00000 2.05249 R25 2.64304 -0.00007 -0.00000 -0.00016 -0.00016 2.64287 R26 2.05411 0.00000 0.00000 0.00001 0.00001 2.05412 R27 2.63660 0.00006 0.00001 0.00012 0.00012 2.63672 R28 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R29 2.63343 -0.00005 0.00001 -0.00010 -0.00009 2.63334 R30 2.05392 -0.00000 0.00000 -0.00001 -0.00000 2.05391 R31 2.05552 -0.00000 -0.00000 -0.00001 -0.00001 2.05551 A1 2.22590 -0.00010 -0.00009 -0.00024 -0.00033 2.22557 A2 2.05422 0.00003 0.00003 0.00001 0.00004 2.05426 A3 2.00305 0.00007 0.00006 0.00024 0.00030 2.00335 A4 2.15749 0.00025 -0.00001 0.00017 0.00016 2.15765 A5 2.08214 0.00071 0.00003 0.00030 0.00033 2.08247 A6 2.02834 -0.00027 0.00005 -0.00038 -0.00034 2.02800 A7 2.15823 0.00017 0.00002 -0.00031 -0.00029 2.15793 A8 2.02800 -0.00022 -0.00003 -0.00008 -0.00011 2.02790 A9 2.08161 0.00075 0.00009 0.00049 0.00059 2.08220 A10 2.22451 0.00009 0.00001 0.00039 0.00040 2.22492 A11 2.05477 -0.00005 -0.00002 -0.00028 -0.00030 2.05447 A12 2.00390 -0.00004 0.00001 -0.00011 -0.00010 2.00379 A13 2.07346 -0.00003 -0.00001 -0.00003 -0.00004 2.07341 A14 2.15414 0.00005 0.00001 0.00010 0.00011 2.15425 A15 2.05559 -0.00003 -0.00000 -0.00006 -0.00007 2.05552 A16 2.11749 0.00002 0.00000 0.00003 0.00004 2.11753 A17 2.07673 -0.00001 0.00000 -0.00006 -0.00005 2.07668 A18 2.08896 -0.00000 -0.00001 0.00002 0.00001 2.08897 A19 2.09602 -0.00000 -0.00000 0.00000 0.00000 2.09602 A20 2.08970 0.00001 -0.00002 0.00008 0.00006 2.08976 A21 2.09746 -0.00001 0.00002 -0.00008 -0.00006 2.09740 A22 2.08385 -0.00000 -0.00001 -0.00000 -0.00001 2.08383 A23 2.10053 -0.00000 0.00002 -0.00005 -0.00003 2.10050 A24 2.09881 0.00000 -0.00001 0.00005 0.00004 2.09885 A25 2.10279 0.00001 0.00001 0.00001 0.00001 2.10281 A26 2.09390 -0.00002 0.00000 -0.00005 -0.00005 2.09385 A27 2.08648 0.00001 -0.00001 0.00004 0.00004 2.08652 A28 2.11061 0.00001 -0.00000 0.00003 0.00003 2.11064 A29 2.09203 -0.00001 0.00002 -0.00004 -0.00002 2.09200 A30 2.08048 0.00000 -0.00002 0.00003 0.00001 2.08050 A31 2.15491 -0.00009 -0.00006 -0.00024 -0.00030 2.15461 A32 2.07299 0.00006 0.00003 0.00015 0.00019 2.07318 A33 2.05528 0.00003 0.00002 0.00009 0.00011 2.05539 A34 2.11070 -0.00001 -0.00001 -0.00001 -0.00002 2.11068 A35 2.09228 -0.00003 -0.00002 -0.00014 -0.00017 2.09211 A36 2.08018 0.00004 0.00003 0.00014 0.00017 2.08035 A37 2.10292 -0.00001 -0.00000 -0.00006 -0.00006 2.10286 A38 2.08665 -0.00000 -0.00001 -0.00004 -0.00005 2.08659 A39 2.09362 0.00001 0.00001 0.00009 0.00011 2.09373 A40 2.08373 0.00002 0.00000 0.00006 0.00006 2.08379 A41 2.09862 0.00001 0.00000 0.00011 0.00011 2.09873 A42 2.10083 -0.00003 -0.00001 -0.00017 -0.00018 2.10065 A43 2.09596 0.00000 0.00000 0.00003 0.00003 2.09599 A44 2.09768 -0.00002 0.00000 -0.00015 -0.00015 2.09753 A45 2.08955 0.00002 -0.00001 0.00013 0.00012 2.08967 A46 2.11777 -0.00003 -0.00002 -0.00011 -0.00013 2.11764 A47 2.07676 -0.00000 0.00002 -0.00005 -0.00003 2.07673 A48 2.08865 0.00004 -0.00000 0.00016 0.00016 2.08881 D1 3.03320 0.00219 0.00034 0.00040 0.00074 3.03394 D2 0.08543 -0.00219 -0.00008 -0.00015 -0.00023 0.08520 D3 -0.11484 0.00221 0.00025 0.00176 0.00201 -0.11283 D4 -3.06261 -0.00217 -0.00018 0.00121 0.00104 -3.06157 D5 0.09201 0.00002 -0.00014 0.00722 0.00709 0.09909 D6 -3.04654 0.00002 -0.00009 0.00672 0.00663 -3.03991 D7 -3.04330 0.00001 -0.00005 0.00590 0.00585 -3.03745 D8 0.10134 -0.00000 0.00000 0.00539 0.00539 0.10674 D9 -2.30383 -0.00879 -0.00000 0.00000 -0.00000 -2.30384 D10 0.64857 -0.00443 0.00049 0.00072 0.00122 0.64979 D11 0.64942 -0.00444 0.00041 0.00059 0.00101 0.65042 D12 -2.68137 -0.00008 0.00091 0.00132 0.00223 -2.67914 D13 3.03335 0.00219 0.00028 0.00032 0.00060 3.03395 D14 -0.11247 0.00219 0.00025 0.00012 0.00037 -0.11210 D15 0.08643 -0.00219 -0.00021 -0.00037 -0.00058 0.08585 D16 -3.05939 -0.00220 -0.00024 -0.00057 -0.00081 -3.06020 D17 -3.03214 -0.00000 -0.00043 -0.00092 -0.00135 -3.03349 D18 0.10739 -0.00001 -0.00045 -0.00108 -0.00153 0.10586 D19 0.11358 0.00000 -0.00040 -0.00073 -0.00113 0.11245 D20 -3.03008 -0.00000 -0.00042 -0.00089 -0.00131 -3.03139 D21 3.13237 -0.00001 0.00002 -0.00041 -0.00039 3.13199 D22 -0.00541 -0.00000 0.00004 -0.00019 -0.00015 -0.00556 D23 -0.00727 -0.00000 0.00004 -0.00026 -0.00022 -0.00748 D24 3.13813 -0.00000 0.00005 -0.00003 0.00002 3.13815 D25 -3.13400 0.00003 -0.00017 0.00135 0.00117 -3.13283 D26 0.01962 -0.00000 -0.00008 -0.00006 -0.00014 0.01948 D27 0.00554 0.00003 -0.00019 0.00119 0.00099 0.00653 D28 -3.12402 -0.00000 -0.00010 -0.00022 -0.00032 -3.12434 D29 0.00373 -0.00001 0.00004 -0.00035 -0.00031 0.00343 D30 -3.13975 0.00000 -0.00000 0.00006 0.00006 -3.13969 D31 3.14149 -0.00001 0.00003 -0.00057 -0.00054 3.14095 D32 -0.00199 -0.00000 -0.00002 -0.00017 -0.00018 -0.00217 D33 0.00171 0.00000 0.00002 0.00004 0.00007 0.00177 D34 3.13939 -0.00000 0.00000 -0.00005 -0.00004 3.13935 D35 -3.13799 -0.00001 0.00007 -0.00037 -0.00030 -3.13829 D36 -0.00030 -0.00001 0.00005 -0.00046 -0.00041 -0.00071 D37 -0.00340 0.00002 -0.00018 0.00089 0.00071 -0.00269 D38 3.13484 -0.00000 0.00002 -0.00009 -0.00007 3.13477 D39 -3.14109 0.00002 -0.00016 0.00097 0.00082 -3.14027 D40 -0.00285 -0.00000 0.00004 0.00000 0.00004 -0.00281 D41 -0.00031 -0.00003 0.00027 -0.00152 -0.00125 -0.00156 D42 3.12933 -0.00001 0.00017 -0.00012 0.00005 3.12938 D43 -3.13856 -0.00001 0.00007 -0.00055 -0.00048 -3.13904 D44 -0.00892 0.00002 -0.00002 0.00085 0.00083 -0.00809 D45 -3.13297 -0.00001 0.00007 -0.00028 -0.00021 -3.13318 D46 0.01771 0.00001 -0.00003 0.00106 0.00103 0.01875 D47 0.00560 -0.00000 0.00002 0.00022 0.00025 0.00585 D48 -3.12690 0.00002 -0.00007 0.00156 0.00149 -3.12541 D49 3.13176 0.00002 -0.00012 0.00069 0.00057 3.13233 D50 -0.00536 -0.00000 0.00001 -0.00028 -0.00026 -0.00562 D51 -0.00695 0.00001 -0.00008 0.00022 0.00014 -0.00682 D52 3.13911 -0.00001 0.00006 -0.00075 -0.00069 3.13842 D53 -0.00077 -0.00001 0.00005 -0.00056 -0.00051 -0.00128 D54 -3.13959 0.00001 -0.00005 0.00072 0.00067 -3.13892 D55 3.13178 -0.00003 0.00015 -0.00189 -0.00174 3.13004 D56 -0.00703 -0.00000 0.00005 -0.00061 -0.00056 -0.00760 D57 -0.00290 0.00001 -0.00007 0.00045 0.00038 -0.00252 D58 -3.14111 0.00002 -0.00006 0.00081 0.00074 -3.14036 D59 3.13591 -0.00001 0.00003 -0.00083 -0.00080 3.13511 D60 -0.00230 -0.00001 0.00004 -0.00048 -0.00044 -0.00274 D61 0.00157 -0.00000 0.00002 -0.00002 0.00000 0.00157 D62 -3.13895 0.00001 -0.00001 0.00051 0.00050 -3.13845 D63 3.13978 -0.00001 0.00001 -0.00037 -0.00036 3.13941 D64 -0.00074 0.00000 -0.00002 0.00016 0.00013 -0.00061 D65 0.00346 -0.00001 0.00006 -0.00032 -0.00026 0.00320 D66 3.14055 0.00002 -0.00008 0.00065 0.00057 3.14112 D67 -3.13920 -0.00002 0.00009 -0.00084 -0.00076 -3.13996 D68 -0.00211 0.00000 -0.00005 0.00013 0.00008 -0.00203 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-6.226665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187225 -0.654961 -0.177515 2 6 0 0.878785 0.169004 -0.092474 3 6 0 2.107784 -0.170029 0.618424 4 6 0 2.716713 0.656203 1.495381 5 6 0 3.873873 0.359356 2.344292 6 6 0 4.282324 1.315944 3.292540 7 6 0 5.368216 1.083758 4.134341 8 6 0 6.078428 -0.114077 4.045936 9 6 0 5.691087 -1.073925 3.105515 10 6 0 4.606186 -0.841918 2.266128 11 1 0 4.330465 -1.596828 1.535515 12 1 0 6.241655 -2.007643 3.024296 13 1 0 6.927104 -0.298615 4.698851 14 1 0 5.660212 1.839786 4.858552 15 1 0 3.732978 2.251754 3.367498 16 1 0 2.321318 1.667635 1.597884 17 6 0 -1.500418 -0.358502 -0.756677 18 6 0 -1.799332 0.843114 -1.429323 19 6 0 -3.068114 1.074126 -1.950855 20 6 0 -4.075489 0.113108 -1.818266 21 6 0 -3.796731 -1.084750 -1.159270 22 6 0 -2.525217 -1.315942 -0.638066 23 1 0 -2.315368 -2.251935 -0.125201 24 1 0 -4.569235 -1.841680 -1.051507 25 1 0 -5.064829 0.297076 -2.228099 26 1 0 -3.273408 2.008027 -2.467804 27 1 0 -1.029642 1.599273 -1.553729 28 1 0 -0.080491 -1.664914 0.220557 29 1 0 0.778629 1.206314 -0.412889 30 1 0 2.432081 -1.208758 0.550469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350011 0.000000 3 C 2.477043 1.459711 0.000000 4 C 3.598693 2.477222 1.350003 0.000000 5 C 4.886805 3.865826 2.525459 1.465533 0.000000 6 C 5.991880 4.935369 3.753351 2.473090 1.407504 7 C 7.244183 6.233597 4.956216 3.765287 2.441741 8 C 7.575520 6.651530 5.245663 4.289497 2.824853 9 C 6.745989 5.910182 4.454516 3.799049 2.436395 10 C 5.383599 4.525316 3.067308 2.531506 1.409061 11 H 4.922511 4.205069 2.795912 2.771633 2.165468 12 H 7.308341 6.573616 5.123860 4.675347 3.416355 13 H 8.632474 7.730306 6.316033 5.375992 3.911406 14 H 8.110379 7.082811 5.885388 4.623415 3.421138 15 H 6.031924 4.945268 4.007955 2.661466 2.155916 16 H 3.852179 2.680318 2.093311 1.090798 2.163133 17 C 1.465534 2.525873 3.865946 4.887288 6.246145 18 C 2.531825 3.068208 4.526066 5.383632 6.830772 19 C 3.799210 4.455428 5.910925 6.746512 8.194533 20 C 4.289591 5.246553 6.652104 7.576887 8.976630 21 C 3.765248 4.956855 6.233796 7.245899 8.555616 22 C 2.472895 3.753661 4.935239 5.993228 7.255993 23 H 2.661213 4.008071 4.944854 6.033688 7.157090 24 H 4.623221 5.885874 7.082772 8.112403 9.362803 25 H 5.376085 6.316949 7.730928 8.633983 10.040469 26 H 4.675623 5.124930 6.574645 7.308613 8.772571 27 H 2.772220 2.796968 4.206200 4.921548 6.385642 28 H 1.090807 2.093193 2.679837 3.851897 4.923913 29 H 2.110124 1.090279 2.173610 2.774939 4.230830 30 H 2.774422 2.173553 1.090296 2.109966 2.784879 6 7 8 9 10 6 C 0.000000 7 C 1.393449 0.000000 8 C 2.416310 1.395358 0.000000 9 C 2.780479 2.412120 1.398475 0.000000 10 C 2.411385 2.789111 2.421769 1.391189 0.000000 11 H 3.402013 3.875095 3.399432 2.142339 1.086143 12 H 3.867449 3.398802 2.157772 1.086992 2.146740 13 H 3.402848 2.158647 1.086556 2.160454 3.405874 14 H 2.150669 1.086886 2.157042 3.400559 3.875973 15 H 1.087723 2.150876 3.399790 3.868200 3.397987 16 H 2.615548 4.007258 4.825280 4.598309 3.459051 17 C 7.255345 8.554549 8.975730 8.194272 6.830934 18 C 7.714020 9.076674 9.641253 8.963602 7.584613 19 C 9.032198 10.401989 11.001479 10.339468 8.963763 20 C 9.870167 11.205323 11.727852 11.001758 9.641879 21 C 9.531688 10.803750 11.205139 10.402269 9.077519 22 C 8.289699 9.531040 9.869501 9.032199 7.714659 23 H 8.242588 9.397235 9.613773 8.713699 7.457514 24 H 10.353329 11.584651 11.930685 11.097048 9.807883 25 H 10.903431 12.245323 12.794715 12.083741 10.724920 26 H 9.526260 10.914223 11.592625 10.996476 9.623944 27 H 7.196081 8.576275 9.209586 8.603647 7.232792 28 H 6.112017 7.249919 7.414236 6.479457 5.179443 29 H 5.100794 6.461937 7.050703 6.458397 5.101233 30 H 4.161307 5.169203 5.168410 4.143375 2.793706 11 12 13 14 15 11 H 0.000000 12 H 2.457211 0.000000 13 H 4.293551 2.488925 0.000000 14 H 4.961967 4.301776 2.490638 0.000000 15 H 4.304037 4.955170 4.298759 2.471273 0.000000 16 H 3.833703 5.559799 5.890280 4.670097 2.337844 17 C 6.386454 8.772407 10.039397 9.361511 7.156164 18 C 7.233117 9.623877 10.724213 9.806912 7.456555 19 C 8.603937 10.996419 12.083352 11.096753 8.713584 20 C 9.210418 11.592733 12.794506 11.930850 9.614474 21 C 8.577611 10.914356 12.244845 11.584510 9.397894 22 C 7.197481 9.526248 10.902477 10.352424 8.242452 23 H 6.881442 9.121494 10.607084 10.256210 8.310515 24 H 9.271315 11.554871 12.946562 12.374310 10.257219 25 H 10.296757 12.678169 13.861599 12.947087 10.608151 26 H 9.318821 11.697230 12.678012 11.554798 9.121381 27 H 6.963421 9.318794 10.295948 9.269808 6.879444 28 H 4.603291 6.924446 8.427828 8.170042 6.307621 29 H 4.926400 7.210299 8.136242 7.212435 4.910443 30 H 2.173655 4.612038 6.184066 6.186601 4.647917 16 17 18 19 20 16 H 0.000000 17 C 4.924922 0.000000 18 C 5.179148 1.409142 0.000000 19 C 6.480106 2.436423 1.391104 0.000000 20 C 7.416588 2.824957 2.421792 1.398549 0.000000 21 C 7.253141 2.441838 2.789120 2.412102 1.395294 22 C 6.114745 1.407471 2.411331 2.780391 2.416278 23 H 6.311174 2.155921 3.397993 3.868116 3.399695 24 H 8.174000 3.421166 3.875981 3.400605 2.157059 25 H 8.430406 3.911508 3.405829 2.160449 1.086554 26 H 6.924352 3.416417 2.146710 1.086993 2.157765 27 H 4.600681 2.165596 1.086130 2.142162 3.399390 28 H 4.332621 2.162843 3.459295 4.598180 4.824746 29 H 2.576027 2.785838 2.794805 4.144906 5.170362 30 H 3.063166 4.230380 5.102412 6.459127 7.050298 21 22 23 24 25 21 C 0.000000 22 C 1.393503 0.000000 23 H 2.150827 1.087727 0.000000 24 H 1.086884 2.150661 2.471086 0.000000 25 H 2.158682 3.402890 4.298741 2.490836 0.000000 26 H 3.398734 3.867363 4.955089 4.301780 2.488774 27 H 3.875095 3.402009 4.304137 4.961966 4.293393 28 H 4.006364 2.614517 2.336411 4.668855 5.889732 29 H 5.171072 4.162677 4.649201 6.188518 6.186089 30 H 6.460394 5.098912 4.907445 7.210085 8.135824 26 27 28 29 30 26 H 0.000000 27 H 2.457051 0.000000 28 H 5.559901 3.834566 0.000000 29 H 4.613504 2.173885 3.063216 0.000000 30 H 7.211815 4.929119 2.574866 3.081321 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3209582 0.1463645 0.1417427 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8748730123 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000067 0.000052 0.000167 Rot= 1.000000 0.000060 0.000003 0.000043 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) = -618.108766406 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003107176 -0.003349468 -0.006993880 2 6 -0.002417260 0.006705691 0.007360425 3 6 -0.005213859 -0.006670374 0.005794668 4 6 0.004502447 0.003288717 -0.006203774 5 6 -0.000002045 0.000019242 -0.000000171 6 6 -0.000009247 -0.000008880 -0.000005886 7 6 0.000005439 0.000000903 0.000006842 8 6 0.000002144 0.000021580 0.000004626 9 6 -0.000018812 -0.000011215 -0.000023227 10 6 0.000017890 -0.000022321 0.000019486 11 1 -0.000001589 0.000005971 -0.000001746 12 1 0.000006455 0.000003110 0.000007224 13 1 0.000000606 -0.000004677 -0.000000899 14 1 0.000001448 -0.000002531 -0.000000892 15 1 0.000000623 0.000001263 -0.000002407 16 1 0.000005287 -0.000000318 0.000003047 17 6 -0.000006087 0.000037339 0.000005130 18 6 0.000043331 -0.000013109 0.000012484 19 6 -0.000043940 -0.000014214 -0.000010691 20 6 0.000017248 0.000037974 -0.000014241 21 6 0.000029403 -0.000025714 0.000021538 22 6 -0.000036887 -0.000017507 -0.000013060 23 1 0.000009372 0.000004381 0.000003562 24 1 -0.000006463 0.000008736 -0.000003461 25 1 -0.000003395 -0.000005402 0.000002585 26 1 -0.000001147 0.000001083 0.000003625 27 1 0.000017868 -0.000009264 0.000006544 28 1 0.000004771 0.000004232 0.000003241 29 1 -0.000018765 0.000014370 0.000008773 30 1 0.000007989 0.000000401 0.000010533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007360425 RMS 0.001970958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008756059 RMS 0.001027218 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 20 out of 31 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= -7.07D-07 DEPred=-6.23D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.41D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00155 0.00164 0.01400 0.01574 0.01635 Eigenvalues --- 0.01751 0.01754 0.01762 0.01764 0.01772 Eigenvalues --- 0.01816 0.02003 0.02088 0.02165 0.02211 Eigenvalues --- 0.02348 0.02380 0.02407 0.02546 0.02618 Eigenvalues --- 0.02652 0.02679 0.02720 0.02769 0.02852 Eigenvalues --- 0.03210 0.11910 0.12047 0.13086 0.13824 Eigenvalues --- 0.14295 0.15334 0.15696 0.15836 0.15975 Eigenvalues --- 0.15982 0.16002 0.16004 0.16031 0.16080 Eigenvalues --- 0.17221 0.18317 0.20691 0.21420 0.21914 Eigenvalues --- 0.21992 0.22120 0.22193 0.22478 0.23555 Eigenvalues --- 0.25316 0.26257 0.31928 0.32719 0.33692 Eigenvalues --- 0.34344 0.34790 0.34796 0.34808 0.34812 Eigenvalues --- 0.34814 0.34818 0.34821 0.34825 0.34829 Eigenvalues --- 0.34868 0.34979 0.35204 0.35714 0.36099 Eigenvalues --- 0.38291 0.38394 0.39765 0.40575 0.40982 Eigenvalues --- 0.41838 0.42169 0.43137 0.43807 0.44261 Eigenvalues --- 0.49337 0.60314 0.647141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.58282699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48485 -0.47448 -0.01037 Iteration 1 RMS(Cart)= 0.00173433 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55115 0.00000 -0.00002 0.00004 0.00002 2.55117 R2 2.76946 -0.00002 0.00004 -0.00006 -0.00001 2.76945 R3 2.06133 -0.00000 0.00001 -0.00002 -0.00001 2.06131 R4 2.75845 0.00001 0.00013 -0.00011 0.00002 2.75847 R5 2.06033 0.00001 -0.00001 0.00003 0.00002 2.06035 R6 2.55114 0.00002 -0.00002 0.00005 0.00003 2.55117 R7 2.06036 0.00000 -0.00004 0.00004 -0.00000 2.06036 R8 2.76946 0.00000 0.00003 -0.00004 -0.00002 2.76944 R9 2.06131 -0.00000 0.00001 -0.00001 0.00000 2.06131 R10 2.65980 -0.00001 0.00001 -0.00003 -0.00001 2.65979 R11 2.66274 0.00002 0.00003 0.00002 0.00005 2.66279 R12 2.63324 0.00001 0.00002 -0.00000 0.00002 2.63326 R13 2.05550 0.00000 -0.00001 0.00001 0.00000 2.05550 R14 2.63684 -0.00001 -0.00002 -0.00000 -0.00002 2.63682 R15 2.05392 -0.00000 0.00000 -0.00001 -0.00000 2.05391 R16 2.64273 0.00001 0.00002 0.00002 0.00004 2.64278 R17 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R18 2.62897 -0.00001 -0.00001 -0.00003 -0.00004 2.62892 R19 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05251 -0.00000 0.00000 -0.00001 -0.00000 2.05251 R21 2.66289 -0.00003 -0.00004 -0.00003 -0.00008 2.66281 R22 2.65973 0.00001 0.00003 0.00001 0.00003 2.65977 R23 2.62881 0.00003 0.00004 0.00004 0.00008 2.62889 R24 2.05249 0.00001 0.00000 0.00000 0.00000 2.05249 R25 2.64287 -0.00002 -0.00008 0.00000 -0.00008 2.64280 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.63672 0.00003 0.00006 0.00001 0.00007 2.63680 R28 2.05329 0.00000 -0.00000 0.00000 0.00000 2.05329 R29 2.63334 -0.00002 -0.00004 -0.00001 -0.00006 2.63328 R30 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R31 2.05551 -0.00000 -0.00001 0.00000 -0.00000 2.05550 A1 2.22557 -0.00008 -0.00018 -0.00019 -0.00037 2.22520 A2 2.05426 0.00003 0.00003 0.00011 0.00014 2.05439 A3 2.00335 0.00004 0.00016 0.00008 0.00024 2.00358 A4 2.15765 0.00024 0.00008 0.00009 0.00017 2.15782 A5 2.08247 0.00067 0.00017 -0.00033 -0.00016 2.08231 A6 2.02800 -0.00021 -0.00015 0.00008 -0.00008 2.02793 A7 2.15793 0.00020 -0.00014 0.00002 -0.00011 2.15782 A8 2.02790 -0.00019 -0.00006 0.00015 0.00009 2.02799 A9 2.08220 0.00069 0.00031 -0.00026 0.00004 2.08224 A10 2.22492 0.00002 0.00020 -0.00005 0.00015 2.22506 A11 2.05447 -0.00000 -0.00015 0.00009 -0.00006 2.05441 A12 2.00379 -0.00001 -0.00005 -0.00004 -0.00009 2.00370 A13 2.07341 -0.00001 -0.00002 -0.00004 -0.00007 2.07334 A14 2.15425 0.00001 0.00006 0.00003 0.00009 2.15434 A15 2.05552 -0.00000 -0.00003 0.00001 -0.00002 2.05550 A16 2.11753 0.00000 0.00002 0.00001 0.00003 2.11755 A17 2.07668 -0.00000 -0.00002 0.00001 -0.00001 2.07667 A18 2.08897 -0.00000 0.00000 -0.00002 -0.00001 2.08896 A19 2.09602 -0.00000 -0.00000 -0.00002 -0.00002 2.09600 A20 2.08976 0.00000 0.00002 -0.00002 0.00001 2.08977 A21 2.09740 -0.00000 -0.00002 0.00003 0.00001 2.09741 A22 2.08383 0.00000 -0.00001 0.00001 0.00001 2.08384 A23 2.10050 0.00000 -0.00001 0.00005 0.00004 2.10054 A24 2.09885 -0.00001 0.00002 -0.00006 -0.00005 2.09880 A25 2.10281 -0.00000 0.00001 -0.00000 0.00001 2.10281 A26 2.09385 -0.00001 -0.00002 -0.00004 -0.00007 2.09378 A27 2.08652 0.00001 0.00002 0.00005 0.00006 2.08658 A28 2.11064 -0.00000 0.00001 -0.00001 0.00000 2.11064 A29 2.09200 -0.00000 -0.00001 -0.00000 -0.00001 2.09199 A30 2.08050 0.00001 0.00000 0.00001 0.00001 2.08051 A31 2.15461 -0.00006 -0.00016 -0.00006 -0.00022 2.15440 A32 2.07318 0.00004 0.00010 0.00004 0.00014 2.07332 A33 2.05539 0.00002 0.00006 0.00002 0.00008 2.05547 A34 2.11068 -0.00001 -0.00001 -0.00001 -0.00002 2.11066 A35 2.09211 -0.00002 -0.00009 -0.00003 -0.00012 2.09199 A36 2.08035 0.00002 0.00009 0.00005 0.00014 2.08049 A37 2.10286 -0.00001 -0.00003 -0.00000 -0.00003 2.10282 A38 2.08659 0.00000 -0.00003 0.00002 -0.00000 2.08659 A39 2.09373 0.00000 0.00006 -0.00002 0.00004 2.09377 A40 2.08379 0.00001 0.00003 -0.00000 0.00003 2.08383 A41 2.09873 0.00000 0.00006 -0.00000 0.00005 2.09878 A42 2.10065 -0.00001 -0.00009 0.00001 -0.00008 2.10057 A43 2.09599 0.00000 0.00001 -0.00000 0.00001 2.09600 A44 2.09753 -0.00001 -0.00007 -0.00002 -0.00010 2.09743 A45 2.08967 0.00001 0.00006 0.00002 0.00008 2.08975 A46 2.11764 -0.00001 -0.00007 -0.00000 -0.00007 2.11757 A47 2.07673 -0.00000 -0.00001 -0.00003 -0.00004 2.07669 A48 2.08881 0.00002 0.00008 0.00003 0.00011 2.08891 D1 3.03394 0.00218 0.00043 -0.00053 -0.00010 3.03384 D2 0.08520 -0.00218 -0.00013 0.00047 0.00034 0.08554 D3 -0.11283 0.00218 0.00103 -0.00061 0.00041 -0.11242 D4 -3.06157 -0.00217 0.00046 0.00039 0.00086 -3.06072 D5 0.09909 0.00001 0.00341 0.00033 0.00373 0.10283 D6 -3.03991 0.00000 0.00320 0.00036 0.00356 -3.03635 D7 -3.03745 0.00000 0.00283 0.00041 0.00323 -3.03422 D8 0.10674 0.00000 0.00262 0.00044 0.00306 0.10979 D9 -2.30384 -0.00876 -0.00000 0.00000 0.00000 -2.30384 D10 0.64979 -0.00443 0.00070 -0.00056 0.00015 0.64994 D11 0.65042 -0.00444 0.00058 -0.00102 -0.00044 0.64998 D12 -2.67914 -0.00011 0.00128 -0.00157 -0.00029 -2.67943 D13 3.03395 0.00218 0.00035 -0.00035 0.00000 3.03395 D14 -0.11210 0.00218 0.00024 -0.00042 -0.00018 -0.11228 D15 0.08585 -0.00218 -0.00033 0.00017 -0.00016 0.08569 D16 -3.06020 -0.00218 -0.00045 0.00010 -0.00034 -3.06055 D17 -3.03349 -0.00000 -0.00075 -0.00091 -0.00166 -3.03515 D18 0.10586 -0.00000 -0.00084 -0.00088 -0.00172 0.10414 D19 0.11245 -0.00000 -0.00064 -0.00085 -0.00148 0.11097 D20 -3.03139 -0.00000 -0.00073 -0.00081 -0.00154 -3.03293 D21 3.13199 0.00000 -0.00018 0.00037 0.00018 3.13217 D22 -0.00556 -0.00000 -0.00007 0.00005 -0.00001 -0.00557 D23 -0.00748 0.00000 -0.00010 0.00033 0.00023 -0.00725 D24 3.13815 -0.00000 0.00002 0.00002 0.00004 3.13819 D25 -3.13283 -0.00000 0.00053 -0.00068 -0.00015 -3.13298 D26 0.01948 0.00000 -0.00009 -0.00006 -0.00014 0.01934 D27 0.00653 -0.00000 0.00044 -0.00064 -0.00020 0.00633 D28 -3.12434 0.00000 -0.00018 -0.00002 -0.00020 -3.12454 D29 0.00343 -0.00000 -0.00014 0.00005 -0.00008 0.00334 D30 -3.13969 -0.00000 0.00003 -0.00015 -0.00012 -3.13982 D31 3.14095 0.00000 -0.00026 0.00037 0.00011 3.14106 D32 -0.00217 0.00000 -0.00009 0.00016 0.00007 -0.00210 D33 0.00177 -0.00000 0.00004 -0.00014 -0.00010 0.00167 D34 3.13935 -0.00000 -0.00002 0.00001 -0.00001 3.13934 D35 -3.13829 -0.00000 -0.00013 0.00007 -0.00006 -3.13835 D36 -0.00071 0.00000 -0.00019 0.00022 0.00003 -0.00068 D37 -0.00269 0.00000 0.00030 -0.00018 0.00013 -0.00257 D38 3.13477 0.00000 -0.00003 0.00010 0.00007 3.13484 D39 -3.14027 -0.00000 0.00036 -0.00033 0.00004 -3.14024 D40 -0.00281 -0.00000 0.00003 -0.00005 -0.00002 -0.00283 D41 -0.00156 0.00000 -0.00055 0.00057 0.00003 -0.00154 D42 3.12938 -0.00000 0.00006 -0.00004 0.00002 3.12941 D43 -3.13904 0.00000 -0.00022 0.00030 0.00008 -3.13896 D44 -0.00809 -0.00000 0.00040 -0.00032 0.00008 -0.00802 D45 -3.13318 0.00000 -0.00008 0.00030 0.00022 -3.13296 D46 0.01875 0.00000 0.00050 -0.00006 0.00043 0.01918 D47 0.00585 0.00000 0.00012 0.00027 0.00039 0.00624 D48 -3.12541 0.00000 0.00070 -0.00010 0.00061 -3.12480 D49 3.13233 -0.00000 0.00025 -0.00047 -0.00022 3.13211 D50 -0.00562 0.00000 -0.00012 0.00014 0.00002 -0.00560 D51 -0.00682 -0.00000 0.00005 -0.00044 -0.00039 -0.00720 D52 3.13842 -0.00000 -0.00032 0.00018 -0.00014 3.13827 D53 -0.00128 -0.00000 -0.00024 0.00006 -0.00017 -0.00146 D54 -3.13892 -0.00000 0.00031 -0.00044 -0.00013 -3.13905 D55 3.13004 -0.00000 -0.00081 0.00043 -0.00039 3.12966 D56 -0.00760 -0.00000 -0.00026 -0.00008 -0.00034 -0.00794 D57 -0.00252 -0.00000 0.00017 -0.00024 -0.00007 -0.00259 D58 -3.14036 -0.00000 0.00035 -0.00034 0.00000 -3.14036 D59 3.13511 0.00000 -0.00038 0.00027 -0.00012 3.13499 D60 -0.00274 0.00000 -0.00020 0.00016 -0.00004 -0.00278 D61 0.00157 0.00000 0.00000 0.00007 0.00008 0.00165 D62 -3.13845 -0.00000 0.00024 -0.00018 0.00006 -3.13839 D63 3.13941 0.00000 -0.00017 0.00018 0.00000 3.13942 D64 -0.00061 -0.00000 0.00006 -0.00007 -0.00001 -0.00062 D65 0.00320 0.00000 -0.00011 0.00027 0.00016 0.00335 D66 3.14112 -0.00000 0.00026 -0.00035 -0.00009 3.14104 D67 -3.13996 0.00000 -0.00035 0.00052 0.00017 -3.13979 D68 -0.00203 -0.00000 0.00003 -0.00010 -0.00007 -0.00210 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006703 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-9.059484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186712 -0.655746 -0.178810 2 6 0 0.878420 0.169202 -0.092172 3 6 0 2.107884 -0.169675 0.618017 4 6 0 2.715766 0.655767 1.496471 5 6 0 3.873313 0.359089 2.344898 6 6 0 4.281563 1.315523 3.293379 7 6 0 5.367939 1.083679 4.134664 8 6 0 6.078783 -0.113714 4.045547 9 6 0 5.691521 -1.073522 3.105021 10 6 0 4.606182 -0.841840 2.266149 11 1 0 4.330514 -1.596699 1.535466 12 1 0 6.242589 -2.006907 3.023353 13 1 0 6.927845 -0.298036 4.698023 14 1 0 5.659822 1.839640 4.858987 15 1 0 3.731777 2.251039 3.368817 16 1 0 2.319125 1.666543 1.600640 17 6 0 -1.500086 -0.359038 -0.757414 18 6 0 -1.798304 0.842040 -1.431241 19 6 0 -3.067314 1.073695 -1.952048 20 6 0 -4.075421 0.113755 -1.817654 21 6 0 -3.797234 -1.083740 -1.157675 22 6 0 -2.525567 -1.315576 -0.637211 23 1 0 -2.316097 -2.251188 -0.123498 24 1 0 -4.570406 -1.839799 -1.048619 25 1 0 -5.064935 0.298133 -2.226886 26 1 0 -3.272122 2.007228 -2.469852 27 1 0 -1.027807 1.597110 -1.557276 28 1 0 -0.079161 -1.666250 0.217624 29 1 0 0.776869 1.207114 -0.410234 30 1 0 2.433593 -1.207825 0.548035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350019 0.000000 3 C 2.477169 1.459721 0.000000 4 C 3.598752 2.477171 1.350021 0.000000 5 C 4.887003 3.865845 2.525560 1.465524 0.000000 6 C 5.992285 4.935321 3.753433 2.473030 1.407498 7 C 7.244709 6.233634 4.956376 3.765261 2.441762 8 C 7.575977 6.651657 5.245869 4.289495 2.824862 9 C 6.746237 5.910360 4.454726 3.799078 2.436399 10 C 5.383705 4.525493 3.067513 2.531581 1.409087 11 H 4.922344 4.205303 2.796104 2.771739 2.165483 12 H 7.308584 6.573907 5.124144 4.675434 3.416388 13 H 8.632982 7.730447 6.316245 5.375991 3.911415 14 H 8.110999 7.082806 5.885528 4.623368 3.421153 15 H 6.032380 4.945112 4.007965 2.661362 2.155902 16 H 3.852102 2.680163 2.093291 1.090799 2.163066 17 C 1.465527 2.525644 3.865891 4.887048 6.246076 18 C 2.531635 3.067681 4.525630 5.383589 6.830792 19 C 3.799105 4.454891 5.910488 6.746181 8.194309 20 C 4.289522 5.246037 6.651772 7.576109 8.976046 21 C 3.765265 4.956500 6.233699 7.244967 8.554944 22 C 2.473004 3.753500 4.935337 5.992526 7.255559 23 H 2.661348 4.008018 4.945113 6.032772 7.156488 24 H 4.623345 5.885625 7.082834 8.111328 9.362022 25 H 5.376017 6.316415 7.730565 8.633111 10.039781 26 H 4.675475 5.124325 6.574063 7.308418 8.772424 27 H 2.771817 2.796275 4.205471 4.921975 6.385972 28 H 1.090800 2.093280 2.680152 3.852121 4.924362 29 H 2.110045 1.090292 2.173579 2.774676 4.230587 30 H 2.774724 2.173622 1.090293 2.110007 2.785091 6 7 8 9 10 6 C 0.000000 7 C 1.393459 0.000000 8 C 2.416294 1.395346 0.000000 9 C 2.780468 2.412133 1.398497 0.000000 10 C 2.411389 2.789130 2.421772 1.391167 0.000000 11 H 3.402013 3.875113 3.399440 2.142324 1.086140 12 H 3.867439 3.398786 2.157752 1.086992 2.146758 13 H 3.402852 2.158660 1.086556 2.160447 3.405856 14 H 2.150680 1.086884 2.157036 3.400576 3.875990 15 H 1.087724 2.150878 3.399773 3.868189 3.397993 16 H 2.615290 4.007028 4.825133 4.598279 3.459120 17 C 7.255381 8.554744 8.975961 8.194395 6.830925 18 C 7.714338 9.077045 9.641430 8.963511 7.584430 19 C 9.032107 10.402002 11.001462 10.339326 8.963536 20 C 9.869452 11.204815 11.727605 11.001614 9.641619 21 C 9.530755 10.803099 11.204917 10.402266 9.077361 22 C 8.289103 9.530722 9.869525 9.032354 7.714646 23 H 8.241698 9.396685 9.613727 8.713907 7.457521 24 H 10.352119 11.583775 11.930429 11.097164 9.807822 25 H 10.902542 12.244642 12.794354 12.083543 10.724616 26 H 9.526355 10.914359 11.592595 10.996233 9.623646 27 H 7.197052 8.577142 9.209895 8.603410 7.232488 28 H 6.112868 7.250946 7.415095 6.479904 5.179628 29 H 5.100135 6.461367 7.050451 6.458492 5.101458 30 H 4.161633 5.169650 5.168857 4.143707 2.793922 11 12 13 14 15 11 H 0.000000 12 H 2.457256 0.000000 13 H 4.293531 2.488842 0.000000 14 H 4.961982 4.301754 2.490672 0.000000 15 H 4.304038 4.955161 4.298769 2.471277 0.000000 16 H 3.833886 5.559848 5.890131 4.669801 2.337449 17 C 6.386314 8.772611 10.039698 9.361754 7.156164 18 C 7.232650 9.623714 10.724427 9.807437 7.457053 19 C 8.603581 10.996318 12.083388 11.096835 8.713517 20 C 9.210256 11.592838 12.794353 11.930262 9.613522 21 C 8.577670 10.914728 12.244747 11.583707 9.396589 22 C 7.197597 9.526711 10.902619 10.352013 8.241563 23 H 6.881712 9.122141 10.607183 10.255501 8.309217 24 H 9.271622 11.555507 12.946455 12.373182 10.255483 25 H 10.296609 12.678262 13.861333 12.946283 10.606973 26 H 9.318313 11.696936 12.678012 11.555068 9.121628 27 H 6.962548 9.318249 10.296249 9.271010 6.880964 28 H 4.602910 6.924788 8.428767 8.171257 6.308599 29 H 4.927018 7.210655 8.135986 7.211658 4.909428 30 H 2.173604 4.612395 6.184530 6.187075 4.648207 16 17 18 19 20 16 H 0.000000 17 C 4.924406 0.000000 18 C 5.179318 1.409101 0.000000 19 C 6.479721 2.436406 1.391146 0.000000 20 C 7.415261 2.824887 2.421771 1.398508 0.000000 21 C 7.251359 2.441780 2.789119 2.412123 1.395333 22 C 6.113269 1.407489 2.411369 2.780449 2.416295 23 H 6.309243 2.155912 3.397994 3.868173 3.399756 24 H 8.171820 3.421157 3.875978 3.400575 2.157034 25 H 8.428929 3.911440 3.405842 2.160445 1.086556 26 H 6.924379 3.416397 2.146745 1.086993 2.157752 27 H 4.602088 2.165489 1.086131 2.142287 3.399424 28 H 4.332669 2.162992 3.459152 4.598242 4.825025 29 H 2.575509 2.785299 2.794146 4.143999 5.169234 30 H 3.063180 4.230658 5.101807 6.458770 7.050554 21 22 23 24 25 21 C 0.000000 22 C 1.393473 0.000000 23 H 2.150866 1.087726 0.000000 24 H 1.086882 2.150682 2.471234 0.000000 25 H 2.158669 3.402868 4.298766 2.490707 0.000000 26 H 3.398770 3.867421 4.955146 4.301751 2.488818 27 H 3.875095 3.401991 4.304045 4.961963 4.293497 28 H 4.006848 2.615075 2.337178 4.669558 5.890023 29 H 5.170019 4.161918 4.648495 6.187452 6.184913 30 H 6.461273 5.099969 4.909085 7.211428 8.136093 26 27 28 29 30 26 H 0.000000 27 H 2.457223 0.000000 28 H 5.559854 3.834021 0.000000 29 H 4.612650 2.173628 3.063203 0.000000 30 H 7.211061 4.927604 2.575511 3.081386 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3207896 0.1463648 0.1417527 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8797170932 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000031 -0.000084 -0.000075 Rot= 1.000000 0.000045 0.000013 0.000025 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) = -618.108766518 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003122287 -0.003312590 -0.006987791 2 6 -0.002412602 0.006686450 0.007392796 3 6 -0.005201842 -0.006677441 0.005788698 4 6 0.004491509 0.003298846 -0.006208131 5 6 0.000002178 0.000003180 0.000005640 6 6 -0.000001093 -0.000001547 -0.000005159 7 6 0.000001680 0.000001616 0.000001655 8 6 -0.000002583 0.000005141 0.000001203 9 6 0.000000362 0.000000379 -0.000010519 10 6 0.000002844 -0.000006073 0.000003825 11 1 -0.000003119 0.000001996 -0.000000174 12 1 0.000000514 0.000000680 0.000004003 13 1 -0.000000404 -0.000001300 0.000000753 14 1 0.000000836 -0.000001761 0.000000362 15 1 -0.000000486 -0.000000254 0.000000044 16 1 0.000003162 -0.000000840 0.000001835 17 6 -0.000004093 0.000006237 -0.000002175 18 6 0.000008314 -0.000000154 0.000004062 19 6 -0.000005943 0.000000978 -0.000001569 20 6 0.000002320 0.000007594 -0.000000980 21 6 0.000008539 -0.000007614 0.000004756 22 6 -0.000011881 -0.000003774 -0.000001655 23 1 0.000003250 0.000000983 0.000000979 24 1 -0.000001959 0.000002104 -0.000001178 25 1 -0.000000273 -0.000001244 -0.000000019 26 1 -0.000001191 -0.000001522 -0.000001078 27 1 0.000004765 -0.000002699 0.000001052 28 1 0.000002147 0.000000793 -0.000003206 29 1 -0.000010851 0.000003220 0.000001492 30 1 0.000003614 -0.000001384 0.000010481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392796 RMS 0.001970585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008758340 RMS 0.001027400 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 20 out of 31 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= -1.12D-07 DEPred=-9.06D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.77D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00144 0.00161 0.01331 0.01575 0.01635 Eigenvalues --- 0.01752 0.01755 0.01761 0.01764 0.01774 Eigenvalues --- 0.01836 0.02017 0.02086 0.02167 0.02209 Eigenvalues --- 0.02350 0.02376 0.02412 0.02558 0.02618 Eigenvalues --- 0.02652 0.02694 0.02739 0.02770 0.02856 Eigenvalues --- 0.03225 0.11941 0.12071 0.12899 0.13744 Eigenvalues --- 0.14258 0.15215 0.15565 0.15825 0.15972 Eigenvalues --- 0.15982 0.16002 0.16004 0.16033 0.16084 Eigenvalues --- 0.16868 0.18348 0.20541 0.21268 0.21840 Eigenvalues --- 0.21989 0.22063 0.22124 0.22391 0.23531 Eigenvalues --- 0.25076 0.25571 0.31923 0.32755 0.33575 Eigenvalues --- 0.34347 0.34791 0.34797 0.34808 0.34812 Eigenvalues --- 0.34814 0.34818 0.34823 0.34825 0.34829 Eigenvalues --- 0.34867 0.34989 0.35240 0.35549 0.36105 Eigenvalues --- 0.38294 0.38392 0.39770 0.40132 0.40961 Eigenvalues --- 0.41842 0.42167 0.43189 0.43710 0.44276 Eigenvalues --- 0.49368 0.60325 0.647461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.81011691D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31857 -0.33980 0.00454 0.01669 Iteration 1 RMS(Cart)= 0.00048957 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55117 0.00000 0.00001 0.00001 0.00002 2.55119 R2 2.76945 -0.00000 -0.00001 0.00002 0.00001 2.76945 R3 2.06131 -0.00000 -0.00000 -0.00001 -0.00001 2.06131 R4 2.75847 -0.00000 -0.00001 -0.00004 -0.00005 2.75843 R5 2.06035 0.00000 0.00001 -0.00000 0.00001 2.06036 R6 2.55117 0.00000 0.00002 -0.00000 0.00002 2.55119 R7 2.06036 0.00000 0.00000 -0.00000 0.00000 2.06036 R8 2.76944 0.00000 -0.00000 0.00001 0.00000 2.76944 R9 2.06131 -0.00000 0.00000 -0.00001 -0.00000 2.06131 R10 2.65979 -0.00000 -0.00000 -0.00001 -0.00001 2.65978 R11 2.66279 0.00000 0.00002 -0.00000 0.00001 2.66280 R12 2.63326 0.00000 0.00000 0.00000 0.00001 2.63326 R13 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R14 2.63682 -0.00000 -0.00000 -0.00001 -0.00001 2.63681 R15 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R16 2.64278 0.00000 0.00001 0.00000 0.00001 2.64279 R17 2.05329 0.00000 0.00000 0.00000 0.00000 2.05330 R18 2.62892 -0.00000 -0.00001 -0.00000 -0.00002 2.62891 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05251 -0.00000 -0.00000 -0.00000 -0.00000 2.05251 R21 2.66281 -0.00001 -0.00002 0.00000 -0.00002 2.66280 R22 2.65977 0.00000 0.00001 0.00000 0.00001 2.65978 R23 2.62889 0.00000 0.00002 0.00000 0.00002 2.62890 R24 2.05249 0.00000 -0.00000 0.00000 -0.00000 2.05249 R25 2.64280 -0.00000 -0.00002 0.00000 -0.00002 2.64278 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.63680 0.00001 0.00002 0.00001 0.00003 2.63682 R28 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R29 2.63328 -0.00001 -0.00002 -0.00000 -0.00002 2.63326 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 2.22520 -0.00002 -0.00008 -0.00007 -0.00015 2.22505 A2 2.05439 0.00001 0.00003 0.00003 0.00006 2.05445 A3 2.00358 0.00001 0.00005 0.00004 0.00008 2.00367 A4 2.15782 0.00022 0.00005 0.00002 0.00007 2.15789 A5 2.08231 0.00068 -0.00007 -0.00006 -0.00013 2.08219 A6 2.02793 -0.00021 -0.00003 0.00004 0.00000 2.02793 A7 2.15782 0.00021 -0.00004 0.00001 -0.00003 2.15779 A8 2.02799 -0.00020 0.00004 0.00003 0.00007 2.02806 A9 2.08224 0.00069 -0.00003 -0.00004 -0.00007 2.08217 A10 2.22506 -0.00000 0.00004 -0.00002 0.00002 2.22508 A11 2.05441 0.00000 -0.00001 0.00003 0.00002 2.05443 A12 2.00370 -0.00000 -0.00003 -0.00001 -0.00004 2.00367 A13 2.07334 -0.00000 -0.00002 0.00000 -0.00002 2.07333 A14 2.15434 -0.00000 0.00002 -0.00001 0.00001 2.15435 A15 2.05550 0.00000 -0.00000 0.00001 0.00000 2.05551 A16 2.11755 -0.00000 0.00001 -0.00000 0.00000 2.11756 A17 2.07667 -0.00000 -0.00001 0.00000 -0.00000 2.07666 A18 2.08896 0.00000 -0.00000 -0.00000 -0.00000 2.08896 A19 2.09600 -0.00000 -0.00001 -0.00001 -0.00001 2.09599 A20 2.08977 0.00000 0.00001 0.00001 0.00002 2.08979 A21 2.09741 -0.00000 -0.00000 -0.00000 -0.00001 2.09741 A22 2.08384 0.00000 0.00001 0.00001 0.00001 2.08385 A23 2.10054 -0.00000 0.00001 0.00000 0.00001 2.10054 A24 2.09880 -0.00000 -0.00001 -0.00001 -0.00002 2.09878 A25 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A26 2.09378 -0.00000 -0.00002 -0.00001 -0.00003 2.09375 A27 2.08658 0.00000 0.00002 0.00001 0.00003 2.08661 A28 2.11064 -0.00000 -0.00000 -0.00001 -0.00001 2.11063 A29 2.09199 -0.00000 -0.00001 -0.00001 -0.00002 2.09197 A30 2.08051 0.00000 0.00001 0.00002 0.00003 2.08053 A31 2.15440 -0.00002 -0.00004 -0.00004 -0.00008 2.15432 A32 2.07332 0.00001 0.00003 0.00002 0.00005 2.07336 A33 2.05547 0.00001 0.00001 0.00002 0.00003 2.05550 A34 2.11066 -0.00000 -0.00000 -0.00001 -0.00001 2.11065 A35 2.09199 -0.00000 -0.00003 -0.00001 -0.00004 2.09196 A36 2.08049 0.00001 0.00003 0.00002 0.00005 2.08053 A37 2.10282 -0.00000 -0.00001 -0.00001 -0.00002 2.10281 A38 2.08659 0.00000 0.00000 0.00001 0.00002 2.08661 A39 2.09377 -0.00000 0.00000 -0.00001 -0.00000 2.09377 A40 2.08383 0.00000 0.00001 0.00001 0.00002 2.08385 A41 2.09878 -0.00000 0.00001 -0.00001 0.00001 2.09879 A42 2.10057 -0.00000 -0.00002 -0.00001 -0.00003 2.10054 A43 2.09600 -0.00000 0.00000 -0.00000 0.00000 2.09600 A44 2.09743 -0.00000 -0.00003 -0.00001 -0.00004 2.09740 A45 2.08975 0.00000 0.00003 0.00001 0.00003 2.08979 A46 2.11757 -0.00000 -0.00001 -0.00001 -0.00003 2.11755 A47 2.07669 -0.00000 -0.00002 -0.00000 -0.00002 2.07667 A48 2.08891 0.00001 0.00003 0.00002 0.00005 2.08896 D1 3.03384 0.00218 -0.00017 0.00003 -0.00015 3.03370 D2 0.08554 -0.00218 0.00014 0.00002 0.00016 0.08570 D3 -0.11242 0.00218 0.00000 -0.00012 -0.00012 -0.11254 D4 -3.06072 -0.00218 0.00031 -0.00013 0.00018 -3.06053 D5 0.10283 0.00000 0.00109 -0.00007 0.00102 0.10385 D6 -3.03635 0.00000 0.00102 -0.00003 0.00100 -3.03535 D7 -3.03422 0.00000 0.00092 0.00008 0.00100 -3.03322 D8 0.10979 0.00000 0.00086 0.00012 0.00098 0.11077 D9 -2.30384 -0.00876 0.00000 0.00000 -0.00000 -2.30384 D10 0.64994 -0.00443 -0.00015 -0.00007 -0.00022 0.64972 D11 0.64998 -0.00443 -0.00031 -0.00001 -0.00031 0.64967 D12 -2.67943 -0.00011 -0.00046 -0.00007 -0.00053 -2.67996 D13 3.03395 0.00218 -0.00011 -0.00003 -0.00015 3.03381 D14 -0.11228 0.00218 -0.00016 -0.00002 -0.00018 -0.11246 D15 0.08569 -0.00218 0.00004 0.00002 0.00006 0.08575 D16 -3.06055 -0.00218 -0.00001 0.00003 0.00003 -3.06051 D17 -3.03515 -0.00000 -0.00035 0.00002 -0.00032 -3.03547 D18 0.10414 -0.00000 -0.00035 0.00002 -0.00034 0.10380 D19 0.11097 -0.00000 -0.00031 0.00001 -0.00029 0.11068 D20 -3.03293 -0.00000 -0.00031 0.00001 -0.00030 -3.03323 D21 3.13217 -0.00000 0.00006 -0.00008 -0.00002 3.13214 D22 -0.00557 0.00000 -0.00001 0.00004 0.00003 -0.00554 D23 -0.00725 -0.00000 0.00006 -0.00008 -0.00001 -0.00727 D24 3.13819 0.00000 -0.00001 0.00005 0.00004 3.13824 D25 -3.13298 -0.00000 -0.00001 -0.00003 -0.00004 -3.13301 D26 0.01934 -0.00000 -0.00001 -0.00005 -0.00006 0.01927 D27 0.00633 -0.00000 -0.00002 -0.00003 -0.00005 0.00628 D28 -3.12454 -0.00000 -0.00002 -0.00006 -0.00008 -3.12462 D29 0.00334 0.00000 -0.00004 0.00007 0.00004 0.00338 D30 -3.13982 0.00000 -0.00004 0.00010 0.00006 -3.13975 D31 3.14106 -0.00000 0.00004 -0.00006 -0.00002 3.14104 D32 -0.00210 0.00000 0.00003 -0.00002 0.00001 -0.00209 D33 0.00167 0.00000 -0.00004 0.00004 -0.00000 0.00167 D34 3.13934 0.00000 -0.00000 0.00005 0.00004 3.13939 D35 -3.13835 -0.00000 -0.00004 0.00001 -0.00003 -3.13837 D36 -0.00068 0.00000 0.00000 0.00002 0.00002 -0.00066 D37 -0.00257 -0.00000 0.00009 -0.00015 -0.00006 -0.00262 D38 3.13484 0.00000 0.00002 0.00007 0.00009 3.13492 D39 -3.14024 -0.00000 0.00005 -0.00015 -0.00010 -3.14034 D40 -0.00283 0.00000 -0.00002 0.00006 0.00004 -0.00279 D41 -0.00154 0.00000 -0.00006 0.00014 0.00008 -0.00145 D42 3.12941 0.00000 -0.00006 0.00017 0.00011 3.12952 D43 -3.13896 -0.00000 0.00001 -0.00007 -0.00006 -3.13902 D44 -0.00802 -0.00000 0.00001 -0.00005 -0.00003 -0.00805 D45 -3.13296 0.00000 0.00005 -0.00000 0.00005 -3.13291 D46 0.01918 0.00000 0.00013 0.00007 0.00019 0.01937 D47 0.00624 0.00000 0.00011 -0.00004 0.00007 0.00631 D48 -3.12480 0.00000 0.00019 0.00003 0.00021 -3.12459 D49 3.13211 -0.00000 -0.00004 -0.00000 -0.00004 3.13207 D50 -0.00560 0.00000 0.00001 -0.00004 -0.00003 -0.00563 D51 -0.00720 -0.00000 -0.00010 0.00004 -0.00006 -0.00726 D52 3.13827 -0.00000 -0.00005 -0.00000 -0.00005 3.13822 D53 -0.00146 0.00000 -0.00006 0.00004 -0.00002 -0.00147 D54 -3.13905 0.00000 -0.00004 0.00011 0.00008 -3.13897 D55 3.12966 -0.00000 -0.00014 -0.00003 -0.00016 3.12949 D56 -0.00794 -0.00000 -0.00011 0.00005 -0.00007 -0.00801 D57 -0.00259 -0.00000 -0.00000 -0.00004 -0.00004 -0.00263 D58 -3.14036 0.00000 0.00001 0.00005 0.00006 -3.14030 D59 3.13499 -0.00000 -0.00003 -0.00011 -0.00014 3.13486 D60 -0.00278 -0.00000 -0.00002 -0.00002 -0.00004 -0.00282 D61 0.00165 0.00000 0.00002 0.00003 0.00005 0.00170 D62 -3.13839 0.00000 0.00001 0.00005 0.00006 -3.13833 D63 3.13942 -0.00000 0.00001 -0.00005 -0.00005 3.13937 D64 -0.00062 -0.00000 0.00000 -0.00003 -0.00003 -0.00066 D65 0.00335 -0.00000 0.00004 -0.00003 0.00000 0.00336 D66 3.14104 -0.00000 -0.00001 0.00001 -0.00000 3.14103 D67 -3.13979 0.00000 0.00004 -0.00005 -0.00001 -3.13980 D68 -0.00210 -0.00000 -0.00001 -0.00001 -0.00002 -0.00212 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002032 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-2.014813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186476 -0.656086 -0.179268 2 6 0 0.878414 0.169153 -0.092244 3 6 0 2.108012 -0.169591 0.617723 4 6 0 2.715606 0.655707 1.496530 5 6 0 3.873190 0.359071 2.344924 6 6 0 4.281312 1.315462 3.293499 7 6 0 5.367698 1.083666 4.134791 8 6 0 6.078695 -0.113619 4.045542 9 6 0 5.691588 -1.073374 3.104887 10 6 0 4.606204 -0.841770 2.266064 11 1 0 4.330574 -1.596607 1.535347 12 1 0 6.242757 -2.006697 3.023205 13 1 0 6.927740 -0.297939 4.698040 14 1 0 5.659456 1.839559 4.859234 15 1 0 3.731387 2.250886 3.369044 16 1 0 2.318698 1.666339 1.601046 17 6 0 -1.499942 -0.359248 -0.757608 18 6 0 -1.797972 0.841743 -1.431656 19 6 0 -3.067063 1.073644 -1.952178 20 6 0 -4.075392 0.114023 -1.817270 21 6 0 -3.797362 -1.083428 -1.157115 22 6 0 -2.525637 -1.315508 -0.636935 23 1 0 -2.316247 -2.251057 -0.123076 24 1 0 -4.570734 -1.839235 -1.047739 25 1 0 -5.064957 0.298547 -2.226315 26 1 0 -3.271733 2.007070 -2.470232 27 1 0 -1.027214 1.596463 -1.558190 28 1 0 -0.078635 -1.666797 0.216548 29 1 0 0.776329 1.207244 -0.409564 30 1 0 2.434043 -1.207622 0.547471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350030 0.000000 3 C 2.477205 1.459696 0.000000 4 C 3.598774 2.477138 1.350032 0.000000 5 C 4.887022 3.865818 2.525582 1.465527 0.000000 6 C 5.992349 4.935281 3.753451 2.473017 1.407494 7 C 7.244770 6.233606 4.956408 3.765258 2.441765 8 C 7.575992 6.651628 5.245893 4.289486 2.824851 9 C 6.746216 5.910344 4.454753 3.799079 2.436393 10 C 5.383670 4.525484 3.067542 2.531596 1.409095 11 H 4.922218 4.205279 2.796103 2.771741 2.165478 12 H 7.308558 6.573928 5.124200 4.675460 3.416397 13 H 8.632988 7.730417 6.316268 5.375982 3.911405 14 H 8.111083 7.082779 5.885563 4.623369 3.421160 15 H 6.032467 4.945057 4.007970 2.661338 2.155897 16 H 3.852152 2.680152 2.093311 1.090797 2.163042 17 C 1.465532 2.525568 3.865855 4.886933 6.245978 18 C 2.531578 3.067481 4.525423 5.383424 6.830637 19 C 3.799074 4.454688 5.910281 6.745926 8.194072 20 C 4.289497 5.245850 6.651625 7.575773 8.975738 21 C 3.765276 4.956388 6.233665 7.244664 8.554674 22 C 2.473049 3.753461 4.935382 5.992327 7.255390 23 H 2.661394 4.008020 4.945235 6.032573 7.156321 24 H 4.623398 5.885559 7.082875 8.111029 9.361761 25 H 5.375993 6.316221 7.730406 8.632745 10.039440 26 H 4.675438 5.124107 6.573809 7.308187 8.772203 27 H 2.771686 2.796002 4.205138 4.921893 6.385875 28 H 1.090796 2.093324 2.680296 3.852292 4.924535 29 H 2.109983 1.090296 2.173562 2.774560 4.230503 30 H 2.774791 2.173644 1.090294 2.109972 2.785051 6 7 8 9 10 6 C 0.000000 7 C 1.393462 0.000000 8 C 2.416283 1.395340 0.000000 9 C 2.780466 2.412142 1.398504 0.000000 10 C 2.411395 2.789143 2.421771 1.391159 0.000000 11 H 3.402010 3.875126 3.399449 2.142332 1.086139 12 H 3.867436 3.398778 2.157738 1.086992 2.146771 13 H 3.402849 2.158660 1.086557 2.160442 3.405846 14 H 2.150693 1.086882 2.157025 3.400580 3.876002 15 H 1.087724 2.150880 3.399763 3.868187 3.397998 16 H 2.615219 4.006966 4.825079 4.598255 3.459125 17 C 7.255275 8.554651 8.975874 8.194324 6.830845 18 C 7.714220 9.076931 9.641280 8.963336 7.584247 19 C 9.031845 10.401754 11.001233 10.339128 8.963337 20 C 9.869039 11.204428 11.727313 11.001429 9.641435 21 C 9.530352 10.802726 11.204671 10.402160 9.077250 22 C 8.288840 9.530485 9.869379 9.032311 7.714596 23 H 8.241409 9.396426 9.613587 8.713903 7.457507 24 H 10.351676 11.583368 11.930197 11.097121 9.807774 25 H 10.902073 12.244198 12.794023 12.083341 10.724418 26 H 9.526143 10.914155 11.592373 10.996008 9.623423 27 H 7.197103 8.577173 9.209784 8.603174 7.232240 28 H 6.113152 7.251222 7.415272 6.479978 5.179662 29 H 5.099931 6.461200 7.050371 6.458510 5.101508 30 H 4.161613 5.169642 5.168832 4.143669 2.793867 11 12 13 14 15 11 H 0.000000 12 H 2.457303 0.000000 13 H 4.293534 2.488800 0.000000 14 H 4.961994 4.301735 2.490667 0.000000 15 H 4.304030 4.955159 4.298769 2.471296 0.000000 16 H 3.833899 5.559853 5.890079 4.669739 2.337350 17 C 6.386206 8.772573 10.039606 9.361658 7.156036 18 C 7.232408 9.623550 10.724276 9.807352 7.456957 19 C 8.603378 10.996167 12.083159 11.096580 8.713221 20 C 9.210134 11.592750 12.794057 11.929813 9.613003 21 C 8.577648 10.914738 12.244495 11.583251 9.396054 22 C 7.197601 9.526757 10.902465 10.351718 8.241200 23 H 6.881781 9.122245 10.607032 10.255164 8.308807 24 H 9.271704 11.555615 12.946215 12.372657 10.254866 25 H 10.296490 12.678170 13.860998 12.945762 10.606382 26 H 9.318059 11.696738 12.677793 11.554880 9.121418 27 H 6.962152 9.317962 10.296138 9.271136 6.881147 28 H 4.602747 6.924800 8.428928 8.171581 6.308941 29 H 4.927161 7.210767 8.135911 7.211448 4.909117 30 H 2.173485 4.612383 6.184501 6.187075 4.648188 16 17 18 19 20 16 H 0.000000 17 C 4.924252 0.000000 18 C 5.179209 1.409092 0.000000 19 C 6.479437 2.436400 1.391156 0.000000 20 C 7.414779 2.824856 2.421760 1.398499 0.000000 21 C 7.250852 2.441757 2.789125 2.412140 1.395347 22 C 6.112900 1.407496 2.411392 2.780477 2.416297 23 H 6.308827 2.155905 3.398000 3.868201 3.399778 24 H 8.171254 3.421155 3.875983 3.400573 2.157025 25 H 8.428398 3.911409 3.405839 2.160441 1.086556 26 H 6.924183 3.416399 2.146765 1.086992 2.157743 27 H 4.602258 2.165458 1.086131 2.142324 3.399433 28 H 4.332878 2.163049 3.459114 4.598271 4.825122 29 H 2.575310 2.785039 2.793794 4.143569 5.168749 30 H 3.063164 4.230746 5.101646 6.458684 7.050638 21 22 23 24 25 21 C 0.000000 22 C 1.393461 0.000000 23 H 2.150883 1.087726 0.000000 24 H 1.086882 2.150691 2.471298 0.000000 25 H 2.158666 3.402858 4.298779 2.490664 0.000000 26 H 3.398784 3.867448 4.955173 4.301738 2.488815 27 H 3.875100 3.401993 4.304018 4.961967 4.293524 28 H 4.007019 2.615274 2.337438 4.669809 5.890124 29 H 5.169589 4.161604 4.648220 6.187033 6.184410 30 H 6.461536 5.100283 4.909547 7.211834 8.136181 26 27 28 29 30 26 H 0.000000 27 H 2.457292 0.000000 28 H 5.559852 3.833844 0.000000 29 H 4.612253 2.173384 3.063183 0.000000 30 H 7.210870 4.927170 2.575636 3.081479 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3205260 0.1463693 0.1417600 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8844765669 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000015 -0.000017 -0.000025 Rot= 1.000000 0.000013 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) = -618.108766538 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003131236 -0.003301309 -0.006998309 2 6 -0.002429963 0.006684537 0.007402105 3 6 -0.005193546 -0.006684587 0.005805503 4 6 0.004493902 0.003301430 -0.006209757 5 6 0.000001895 0.000000666 0.000000453 6 6 -0.000001654 -0.000000481 0.000000822 7 6 -0.000000503 0.000000938 -0.000000648 8 6 0.000000004 -0.000000540 -0.000001244 9 6 -0.000000268 -0.000000732 0.000002592 10 6 -0.000001240 0.000000132 -0.000000455 11 1 -0.000000324 0.000000396 -0.000000636 12 1 0.000000465 0.000000462 -0.000000544 13 1 0.000000335 0.000000508 -0.000000153 14 1 0.000000386 0.000000251 -0.000000437 15 1 0.000000301 0.000000391 -0.000000690 16 1 0.000000380 0.000000263 -0.000000405 17 6 -0.000001302 -0.000000002 0.000002534 18 6 -0.000000085 -0.000001100 -0.000001726 19 6 0.000002337 0.000000406 -0.000000816 20 6 -0.000000361 -0.000002878 -0.000000669 21 6 -0.000001125 0.000001400 -0.000000659 22 6 0.000001921 -0.000000379 -0.000001321 23 1 0.000000034 0.000000315 0.000000646 24 1 -0.000000461 0.000000315 0.000000958 25 1 -0.000000325 0.000000280 0.000000642 26 1 -0.000000864 -0.000000014 0.000000949 27 1 -0.000000139 0.000000196 0.000000343 28 1 -0.000000354 0.000000005 0.000000228 29 1 -0.000001611 0.000000170 -0.000000184 30 1 0.000000927 -0.000001038 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402105 RMS 0.001972237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008764845 RMS 0.001028132 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 20 out of 31 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= -2.02D-08 DEPred=-2.01D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.30D-03 DXMaxT set to 1.15D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00143 0.00161 0.01295 0.01575 0.01634 Eigenvalues --- 0.01752 0.01755 0.01762 0.01764 0.01775 Eigenvalues --- 0.01879 0.02062 0.02086 0.02195 0.02210 Eigenvalues --- 0.02349 0.02376 0.02412 0.02557 0.02619 Eigenvalues --- 0.02652 0.02694 0.02740 0.02773 0.02855 Eigenvalues --- 0.03220 0.11840 0.12056 0.12876 0.13685 Eigenvalues --- 0.14259 0.15074 0.15576 0.15832 0.15964 Eigenvalues --- 0.15980 0.16001 0.16004 0.16031 0.16085 Eigenvalues --- 0.16879 0.18373 0.20560 0.21368 0.21779 Eigenvalues --- 0.21981 0.22014 0.22124 0.22369 0.23564 Eigenvalues --- 0.24851 0.25668 0.31929 0.32781 0.33614 Eigenvalues --- 0.34354 0.34791 0.34798 0.34808 0.34812 Eigenvalues --- 0.34814 0.34818 0.34823 0.34825 0.34829 Eigenvalues --- 0.34868 0.34994 0.35257 0.35553 0.36103 Eigenvalues --- 0.38293 0.38390 0.39771 0.40264 0.40969 Eigenvalues --- 0.41840 0.42157 0.43189 0.43631 0.44280 Eigenvalues --- 0.49374 0.60381 0.647851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.55688863D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.99952 0.00048 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004833 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 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 2.55119 -0.00000 -0.00000 -0.00000 -0.00000 2.55119 R2 2.76945 -0.00000 -0.00000 0.00000 0.00000 2.76945 R3 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R4 2.75843 -0.00000 0.00000 -0.00000 -0.00000 2.75842 R5 2.06036 0.00000 -0.00000 0.00000 0.00000 2.06036 R6 2.55119 -0.00000 -0.00000 -0.00000 -0.00000 2.55119 R7 2.06036 0.00000 -0.00000 0.00000 0.00000 2.06036 R8 2.76944 -0.00000 -0.00000 -0.00000 -0.00000 2.76944 R9 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 R10 2.65978 -0.00000 0.00000 -0.00000 -0.00000 2.65978 R11 2.66280 -0.00000 -0.00000 -0.00000 -0.00000 2.66280 R12 2.63326 -0.00000 -0.00000 -0.00000 -0.00000 2.63326 R13 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R14 2.63681 0.00000 0.00000 0.00000 0.00000 2.63681 R15 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R16 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R17 2.05330 0.00000 -0.00000 0.00000 0.00000 2.05330 R18 2.62891 0.00000 0.00000 0.00000 0.00000 2.62891 R19 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R21 2.66280 0.00000 0.00000 0.00000 0.00000 2.66280 R22 2.65978 -0.00000 -0.00000 -0.00000 -0.00000 2.65978 R23 2.62890 -0.00000 -0.00000 -0.00000 -0.00000 2.62890 R24 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R25 2.64278 0.00000 0.00000 0.00000 0.00000 2.64278 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R28 2.05329 0.00000 -0.00000 0.00000 0.00000 2.05329 R29 2.63326 0.00000 0.00000 0.00000 0.00000 2.63326 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 2.22505 0.00000 0.00000 -0.00000 -0.00000 2.22505 A2 2.05445 0.00000 -0.00000 0.00000 0.00000 2.05446 A3 2.00367 -0.00000 -0.00000 -0.00000 -0.00000 2.00367 A4 2.15789 0.00021 -0.00000 0.00000 0.00000 2.15790 A5 2.08219 0.00069 0.00000 -0.00001 -0.00001 2.08217 A6 2.02793 -0.00021 -0.00000 0.00001 0.00001 2.02794 A7 2.15779 0.00021 0.00000 0.00000 0.00000 2.15779 A8 2.02806 -0.00021 -0.00000 0.00001 0.00001 2.02807 A9 2.08217 0.00069 0.00000 -0.00001 -0.00001 2.08216 A10 2.22508 -0.00000 -0.00000 -0.00001 -0.00001 2.22507 A11 2.05443 0.00000 -0.00000 0.00001 0.00001 2.05444 A12 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A13 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A14 2.15435 -0.00000 -0.00000 -0.00001 -0.00001 2.15434 A15 2.05551 0.00000 -0.00000 0.00001 0.00001 2.05551 A16 2.11756 -0.00000 -0.00000 -0.00000 -0.00000 2.11755 A17 2.07666 0.00000 0.00000 0.00000 0.00000 2.07667 A18 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A19 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A20 2.08979 0.00000 -0.00000 0.00000 0.00000 2.08979 A21 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A22 2.08385 0.00000 -0.00000 0.00000 0.00000 2.08385 A23 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A24 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09878 A25 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A26 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A27 2.08661 0.00000 -0.00000 0.00000 0.00000 2.08661 A28 2.11063 -0.00000 0.00000 -0.00000 -0.00000 2.11063 A29 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A30 2.08053 0.00000 -0.00000 0.00000 0.00000 2.08054 A31 2.15432 0.00000 0.00000 -0.00000 -0.00000 2.15432 A32 2.07336 -0.00000 -0.00000 0.00000 0.00000 2.07336 A33 2.05550 -0.00000 -0.00000 -0.00000 -0.00000 2.05550 A34 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A35 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A36 2.08053 -0.00000 -0.00000 0.00000 0.00000 2.08053 A37 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A38 2.08661 0.00000 -0.00000 0.00000 0.00000 2.08661 A39 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 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 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A43 2.09600 -0.00000 -0.00000 -0.00000 -0.00000 2.09600 A44 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A45 2.08979 0.00000 -0.00000 0.00000 0.00000 2.08979 A46 2.11755 0.00000 0.00000 0.00000 0.00000 2.11755 A47 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A48 2.08896 0.00000 -0.00000 0.00000 0.00000 2.08896 D1 3.03370 0.00218 0.00000 -0.00003 -0.00003 3.03366 D2 0.08570 -0.00218 -0.00000 -0.00000 -0.00000 0.08570 D3 -0.11254 0.00218 0.00000 -0.00001 -0.00001 -0.11255 D4 -3.06053 -0.00218 -0.00000 0.00002 0.00002 -3.06051 D5 0.10385 0.00000 -0.00000 0.00003 0.00003 0.10388 D6 -3.03535 0.00000 -0.00000 0.00003 0.00003 -3.03532 D7 -3.03322 -0.00000 -0.00000 0.00001 0.00001 -3.03321 D8 0.11077 -0.00000 -0.00000 0.00001 0.00001 0.11078 D9 -2.30384 -0.00876 0.00000 0.00000 -0.00000 -2.30384 D10 0.64972 -0.00443 0.00000 -0.00002 -0.00001 0.64970 D11 0.64967 -0.00443 0.00000 -0.00004 -0.00003 0.64964 D12 -2.67996 -0.00010 0.00000 -0.00004 -0.00004 -2.68001 D13 3.03381 0.00218 0.00000 0.00001 0.00001 3.03382 D14 -0.11246 0.00218 0.00000 -0.00000 -0.00001 -0.11247 D15 0.08575 -0.00218 -0.00000 0.00002 0.00002 0.08577 D16 -3.06051 -0.00218 -0.00000 0.00000 0.00000 -3.06051 D17 -3.03547 -0.00000 0.00000 0.00006 0.00006 -3.03542 D18 0.10380 -0.00000 0.00000 0.00006 0.00006 0.10387 D19 0.11068 0.00000 0.00000 0.00007 0.00007 0.11075 D20 -3.03323 0.00000 0.00000 0.00008 0.00008 -3.03315 D21 3.13214 0.00000 0.00000 0.00003 0.00003 3.13217 D22 -0.00554 -0.00000 -0.00000 -0.00001 -0.00001 -0.00555 D23 -0.00727 0.00000 0.00000 0.00002 0.00002 -0.00724 D24 3.13824 -0.00000 -0.00000 -0.00001 -0.00001 3.13822 D25 -3.13301 -0.00000 0.00000 -0.00001 -0.00001 -3.13302 D26 0.01927 0.00000 0.00000 0.00001 0.00001 0.01929 D27 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D28 -3.12462 0.00000 0.00000 0.00002 0.00002 -3.12459 D29 0.00338 -0.00000 -0.00000 -0.00002 -0.00002 0.00336 D30 -3.13975 -0.00000 -0.00000 -0.00003 -0.00003 -3.13978 D31 3.14104 0.00000 0.00000 0.00002 0.00002 3.14105 D32 -0.00209 0.00000 -0.00000 0.00001 0.00001 -0.00209 D33 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D34 3.13939 -0.00000 -0.00000 -0.00002 -0.00002 3.13937 D35 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13837 D36 -0.00066 -0.00000 -0.00000 -0.00001 -0.00001 -0.00066 D37 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D38 3.13492 -0.00000 -0.00000 -0.00003 -0.00003 3.13489 D39 -3.14034 0.00000 0.00000 0.00004 0.00004 -3.14031 D40 -0.00279 -0.00000 -0.00000 -0.00002 -0.00002 -0.00281 D41 -0.00145 -0.00000 -0.00000 -0.00002 -0.00002 -0.00147 D42 3.12952 -0.00000 -0.00000 -0.00004 -0.00004 3.12947 D43 -3.13902 0.00000 0.00000 0.00003 0.00003 -3.13898 D44 -0.00805 0.00000 0.00000 0.00001 0.00001 -0.00804 D45 -3.13291 0.00000 -0.00000 0.00002 0.00002 -3.13289 D46 0.01937 -0.00000 -0.00000 -0.00002 -0.00002 0.01936 D47 0.00631 0.00000 -0.00000 0.00002 0.00002 0.00633 D48 -3.12459 -0.00000 -0.00000 -0.00001 -0.00001 -3.12460 D49 3.13207 -0.00000 0.00000 -0.00002 -0.00002 3.13205 D50 -0.00563 0.00000 0.00000 0.00001 0.00001 -0.00562 D51 -0.00726 -0.00000 0.00000 -0.00003 -0.00003 -0.00729 D52 3.13822 0.00000 0.00000 0.00001 0.00001 3.13823 D53 -0.00147 -0.00000 0.00000 -0.00001 -0.00001 -0.00149 D54 -3.13897 -0.00000 -0.00000 -0.00005 -0.00005 -3.13902 D55 3.12949 0.00000 0.00000 0.00002 0.00002 3.12952 D56 -0.00801 -0.00000 0.00000 -0.00002 -0.00002 -0.00802 D57 -0.00263 0.00000 0.00000 0.00001 0.00001 -0.00262 D58 -3.14030 -0.00000 -0.00000 -0.00004 -0.00004 -3.14034 D59 3.13486 0.00000 0.00000 0.00004 0.00004 3.13490 D60 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D61 0.00170 -0.00000 -0.00000 -0.00001 -0.00001 0.00169 D62 -3.13833 -0.00000 -0.00000 -0.00003 -0.00003 -3.13836 D63 3.13937 0.00000 0.00000 0.00003 0.00003 3.13940 D64 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D65 0.00336 0.00000 -0.00000 0.00002 0.00002 0.00338 D66 3.14103 -0.00000 0.00000 -0.00002 -0.00002 3.14102 D67 -3.13980 0.00000 0.00000 0.00005 0.00005 -3.13975 D68 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00211 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-3.090691D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4655 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0903 -DE/DX = 0.0 ! ! R6 R(3,4) 1.35 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0903 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4655 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0908 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4091 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3935 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3985 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3912 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4091 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4075 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3985 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3935 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.4862 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.7116 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.8018 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6382 -DE/DX = 0.0002 ! ! A5 A(1,2,29) 119.3005 -DE/DX = 0.0007 ! ! A6 A(3,2,29) 116.192 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.6322 -DE/DX = 0.0002 ! ! A8 A(2,3,30) 116.1993 -DE/DX = -0.0002 ! ! A9 A(4,3,30) 119.2996 -DE/DX = 0.0007 ! ! A10 A(3,4,5) 127.4878 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.7102 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.8016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.793 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.435 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7719 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3271 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9841 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6885 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0913 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7362 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1725 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3959 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3523 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2514 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4823 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9632 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5541 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9303 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8612 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2057 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4332 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.795 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7716 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9312 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8602 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2058 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4819 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5537 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9639 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3955 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2518 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3523 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.092 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1719 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7361 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3264 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9845 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6887 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 173.818 -DE/DX = 0.0022 ! ! D2 D(17,1,2,29) 4.9104 -DE/DX = -0.0022 ! ! D3 D(28,1,2,3) -6.448 -DE/DX = 0.0022 ! ! D4 D(28,1,2,29) -175.3556 -DE/DX = -0.0022 ! ! D5 D(2,1,17,18) 5.95 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -173.9128 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -173.7906 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 6.3466 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -132.0001 -DE/DX = -0.0088 ! ! D10 D(1,2,3,30) 37.2259 -DE/DX = -0.0044 ! ! D11 D(29,2,3,4) 37.2235 -DE/DX = -0.0044 ! ! D12 D(29,2,3,30) -153.5505 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 173.8243 -DE/DX = 0.0022 ! ! D14 D(2,3,4,16) -6.4436 -DE/DX = 0.0022 ! ! D15 D(30,3,4,5) 4.9133 -DE/DX = -0.0022 ! ! D16 D(30,3,4,16) -175.3545 -DE/DX = -0.0022 ! ! D17 D(3,4,5,6) -173.9199 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 5.9474 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 6.3414 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -173.7914 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.4585 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.3175 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.4163 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.8077 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.5084 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.1042 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.3601 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -179.0273 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1937 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8945 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9682 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.12 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0959 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8736 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.8155 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0377 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1504 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.618 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9284 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.1601 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.0832 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.3081 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8525 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.4611 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.5028 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.11 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.3613 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -179.0259 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.4545 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.3227 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.4161 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.8068 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0845 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.8499 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.3067 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.4587 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1504 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.9261 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.614 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.1617 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.0973 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.813 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8727 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0375 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1922 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9678 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8971 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05929824 RMS(Int)= 0.01230077 Iteration 2 RMS(Cart)= 0.00365637 RMS(Int)= 0.01226753 Iteration 3 RMS(Cart)= 0.00003756 RMS(Int)= 0.01226753 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.01226753 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01226753 Iteration 1 RMS(Cart)= 0.03168218 RMS(Int)= 0.00616764 Iteration 2 RMS(Cart)= 0.01607796 RMS(Int)= 0.00688811 Iteration 3 RMS(Cart)= 0.00810105 RMS(Int)= 0.00770522 Iteration 4 RMS(Cart)= 0.00406615 RMS(Int)= 0.00819509 Iteration 5 RMS(Cart)= 0.00203688 RMS(Int)= 0.00845656 Iteration 6 RMS(Cart)= 0.00101932 RMS(Int)= 0.00859100 Iteration 7 RMS(Cart)= 0.00050984 RMS(Int)= 0.00865909 Iteration 8 RMS(Cart)= 0.00025495 RMS(Int)= 0.00869335 Iteration 9 RMS(Cart)= 0.00012747 RMS(Int)= 0.00871053 Iteration 10 RMS(Cart)= 0.00006373 RMS(Int)= 0.00871913 Iteration 11 RMS(Cart)= 0.00003186 RMS(Int)= 0.00872343 Iteration 12 RMS(Cart)= 0.00001593 RMS(Int)= 0.00872558 Iteration 13 RMS(Cart)= 0.00000796 RMS(Int)= 0.00872666 Iteration 14 RMS(Cart)= 0.00000398 RMS(Int)= 0.00872720 Iteration 15 RMS(Cart)= 0.00000199 RMS(Int)= 0.00872747 Iteration 16 RMS(Cart)= 0.00000099 RMS(Int)= 0.00872760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114655 -0.645683 -0.239959 2 6 0 0.973395 0.153878 -0.263693 3 6 0 2.209005 -0.154375 0.449778 4 6 0 2.732247 0.645263 1.403985 5 6 0 3.851689 0.347698 2.301981 6 6 0 4.166608 1.266808 3.320981 7 6 0 5.212787 1.031636 4.211077 8 6 0 5.976049 -0.131459 4.101599 9 6 0 5.681773 -1.053566 3.091559 10 6 0 4.636475 -0.818668 2.203960 11 1 0 4.433300 -1.543263 1.420293 12 1 0 6.274389 -1.959689 2.993946 13 1 0 6.794092 -0.318133 4.792081 14 1 0 5.432391 1.758259 4.989448 15 1 0 3.575519 2.175426 3.412626 16 1 0 2.289179 1.633224 1.537240 17 6 0 -1.451997 -0.347898 -0.760487 18 6 0 -1.759297 0.818631 -1.488965 19 6 0 -3.050581 1.053852 -1.950376 20 6 0 -4.072611 0.131898 -1.700356 21 6 0 -3.785990 -1.031380 -0.984822 22 6 0 -2.492098 -1.266875 -0.523894 23 1 0 -2.276094 -2.175619 0.033694 24 1 0 -4.570017 -1.757889 -0.785939 25 1 0 -5.079581 0.318831 -2.063497 26 1 0 -3.262182 1.960122 -2.512234 27 1 0 -0.978911 1.543128 -1.704692 28 1 0 -0.008672 -1.633710 0.210266 29 1 0 0.845738 1.184605 -0.595552 30 1 0 2.560389 -1.185050 0.394455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350449 0.000000 3 C 2.473159 1.459723 0.000000 4 C 3.531847 2.473089 1.350450 0.000000 5 C 4.814576 3.860677 2.526093 1.465637 0.000000 6 C 5.887879 4.927993 3.754435 2.473577 1.407941 7 C 7.141902 6.226273 4.957490 3.765917 2.442337 8 C 7.497347 6.645580 5.246612 4.289833 2.825088 9 C 6.698056 5.906306 4.455072 3.799161 2.436428 10 C 5.345643 4.522534 3.067744 2.531628 1.409223 11 H 4.924021 4.205596 2.796140 2.771912 2.165960 12 H 7.280428 6.571143 5.124383 4.675524 3.416479 13 H 8.553332 7.724257 6.317075 5.376421 3.911734 14 H 7.993456 7.074756 5.887019 4.624401 3.422101 15 H 5.909096 4.936905 4.009215 2.662169 2.156477 16 H 3.759025 2.676400 2.093923 1.090932 2.163063 17 C 1.465643 2.526086 3.860716 4.814479 6.163736 18 C 2.531616 3.067702 4.522487 5.345389 6.787946 19 C 3.799159 4.455024 5.906251 6.697745 8.137723 20 C 4.289849 5.246585 6.645579 7.497104 8.880304 21 C 3.765938 4.957480 6.226330 7.141775 8.428468 22 C 2.473608 3.754449 4.928089 5.887850 7.129940 23 H 2.662219 4.009261 4.937071 5.909193 7.004426 24 H 4.624430 5.887021 7.074842 7.993370 9.213787 25 H 5.376437 6.317043 7.724245 8.553049 9.941118 26 H 4.675509 5.124312 6.571035 7.280028 8.739779 27 H 2.771872 2.796068 4.205481 4.923691 6.388832 28 H 1.090932 2.093935 2.676545 3.759166 4.817016 29 H 2.097321 1.090333 2.178091 2.801421 4.258152 30 H 2.801653 2.178173 1.090331 2.097315 2.766844 6 7 8 9 10 6 C 0.000000 7 C 1.393581 0.000000 8 C 2.416318 1.395473 0.000000 9 C 2.780736 2.412744 1.398950 0.000000 10 C 2.411996 2.790033 2.422343 1.391278 0.000000 11 H 3.402976 3.876362 3.400392 2.142806 1.086486 12 H 3.867813 3.399475 2.158316 1.087098 2.146804 13 H 3.402917 2.158695 1.086649 2.160993 3.406496 14 H 2.151165 1.087229 2.157515 3.401548 3.877238 15 H 1.087829 2.150914 3.399845 3.868563 3.398692 16 H 2.615479 4.007343 4.825251 4.598308 3.459204 17 C 7.129823 8.428459 8.880461 8.137991 6.788156 18 C 7.645443 9.008097 9.591280 8.936209 7.564677 19 C 8.939820 10.307631 10.932128 10.301278 8.936200 20 C 9.715275 11.044147 11.606360 10.932327 9.591425 21 C 9.330885 10.593932 11.044408 10.308051 9.008413 22 C 8.095739 9.331043 9.715651 8.940311 7.645825 23 H 8.010304 9.155346 9.424665 8.598674 7.371227 24 H 10.116531 11.333794 11.736814 10.983181 9.725283 25 H 10.741661 12.075232 12.666417 12.011029 10.672715 26 H 9.470692 10.857721 11.552593 10.976299 9.610044 27 H 7.197924 8.578758 9.213508 8.608807 7.237970 28 H 5.960078 7.097479 7.294938 6.404653 5.120206 29 H 5.135579 6.496015 7.079219 6.480080 5.120553 30 H 4.141993 5.149322 5.149728 4.127311 2.778251 11 12 13 14 15 11 H 0.000000 12 H 2.457520 0.000000 13 H 4.294559 2.489595 0.000000 14 H 4.963577 4.302804 2.490901 0.000000 15 H 4.305094 4.955641 4.298831 2.471512 0.000000 16 H 3.834189 5.559939 5.890333 4.670455 2.337889 17 C 6.389164 8.740176 9.941321 9.213710 7.004138 18 C 7.238134 9.610186 10.672592 9.724871 7.370668 19 C 8.609001 10.976467 12.010856 10.982630 8.597960 20 C 9.213856 11.552992 12.666471 11.736421 9.424037 21 C 8.579239 10.858342 12.075573 11.333690 9.154942 22 C 7.198430 9.471351 10.742114 10.116615 8.010094 23 H 6.880299 9.050994 10.409648 9.972745 8.036800 24 H 9.272176 11.486053 12.740886 12.073382 9.972395 25 H 10.300442 12.636536 13.725479 12.740390 10.408921 26 H 9.325177 11.688846 12.636143 11.485277 9.050109 27 H 6.970178 9.325090 10.300093 9.271601 6.879650 28 H 4.604722 6.879826 8.306707 7.996950 6.132786 29 H 4.937155 7.227817 8.165031 7.249738 4.949639 30 H 2.165284 4.599045 6.165622 6.166475 4.629541 16 17 18 19 20 16 H 0.000000 17 C 4.816720 0.000000 18 C 5.119730 1.409221 0.000000 19 C 6.404075 2.436434 1.391274 0.000000 20 C 7.294407 2.825097 2.422336 1.398948 0.000000 21 C 7.097084 2.442335 2.790016 2.412740 1.395477 22 C 5.959821 1.407944 2.411990 2.780743 2.416330 23 H 6.132672 2.156484 3.398691 3.868572 3.399858 24 H 7.996586 3.422100 3.877222 3.401542 2.157514 25 H 8.306116 3.911743 3.406490 2.160994 1.086649 26 H 6.879151 3.416481 2.146799 1.087099 2.158319 27 H 4.604200 2.165944 1.086478 2.142794 3.400377 28 H 4.208782 2.163067 3.459198 4.598323 4.825292 29 H 2.614113 2.766831 2.778188 4.127220 5.149654 30 H 3.053225 4.258398 5.120712 6.480270 7.079497 21 22 23 24 25 21 C 0.000000 22 C 1.393581 0.000000 23 H 2.150917 1.087831 0.000000 24 H 1.087229 2.151165 2.471513 0.000000 25 H 2.158701 3.402927 4.298841 2.490898 0.000000 26 H 3.399477 3.867820 4.955650 4.302805 2.489606 27 H 3.876338 3.402960 4.305084 4.963553 4.294548 28 H 4.007389 2.615523 2.337957 4.670515 5.890376 29 H 5.149274 4.141985 4.629567 6.166435 6.165536 30 H 6.496349 5.135921 4.950045 7.250115 8.165313 26 27 28 29 30 26 H 0.000000 27 H 2.457506 0.000000 28 H 5.559942 3.834153 0.000000 29 H 4.598924 2.165196 3.053238 0.000000 30 H 7.227951 4.937208 2.614441 3.087945 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809749 0.1486776 0.1452866 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6722095604 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.005324 0.002839 -0.009222 Rot= 1.000000 -0.000266 0.000001 0.000457 Ang= -0.06 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) = -618.104421929 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004266350 -0.005013093 -0.007928594 2 6 -0.008145557 0.010304075 0.009880997 3 6 -0.004483342 -0.010302166 0.011997256 4 6 0.004734498 0.005009555 -0.007660486 5 6 0.000645587 0.000057193 0.000157400 6 6 -0.000175802 -0.000195610 -0.000273880 7 6 0.000024048 -0.000100059 0.000046027 8 6 -0.000090609 -0.000113013 -0.000184919 9 6 0.000027992 0.000151394 0.000212761 10 6 -0.000043780 0.000073326 0.000050356 11 1 0.000123786 0.000198609 0.000120065 12 1 -0.000016159 0.000075989 0.000037445 13 1 -0.000032542 -0.000015397 -0.000066430 14 1 -0.000049251 -0.000162065 -0.000177912 15 1 0.000033385 -0.000062677 -0.000057461 16 1 0.000339529 0.000175976 -0.000136238 17 6 -0.000453702 -0.000048243 -0.000483172 18 6 -0.000022222 -0.000075757 0.000066777 19 6 -0.000197274 -0.000151181 0.000080859 20 6 0.000202011 0.000106503 -0.000011494 21 6 -0.000052753 0.000101851 0.000001091 22 6 0.000324206 0.000196679 0.000017896 23 1 0.000032722 0.000062885 -0.000060114 24 1 0.000179031 0.000161914 -0.000046292 25 1 0.000074121 0.000015249 -0.000005941 26 1 -0.000024125 -0.000076137 0.000033056 27 1 -0.000163519 -0.000194408 -0.000049041 28 1 -0.000052287 -0.000179500 -0.000364364 29 1 0.002088270 -0.000176131 -0.002256895 30 1 0.000907392 0.000174242 -0.002938750 ------------------------------------------------------------------- Cartesian Forces: Max 0.011997256 RMS 0.002932180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011882160 RMS 0.001469560 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 21 out of 31 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 0.00161 0.01307 0.01574 0.01635 Eigenvalues --- 0.01752 0.01755 0.01762 0.01764 0.01776 Eigenvalues --- 0.01888 0.02071 0.02096 0.02198 0.02210 Eigenvalues --- 0.02354 0.02377 0.02412 0.02559 0.02620 Eigenvalues --- 0.02652 0.02693 0.02740 0.02773 0.02894 Eigenvalues --- 0.03223 0.11705 0.12059 0.12826 0.13617 Eigenvalues --- 0.14195 0.15051 0.15565 0.15832 0.15954 Eigenvalues --- 0.15979 0.16001 0.16003 0.16011 0.16084 Eigenvalues --- 0.16863 0.18350 0.20563 0.21366 0.21779 Eigenvalues --- 0.21981 0.22014 0.22125 0.22370 0.23563 Eigenvalues --- 0.24852 0.25669 0.31928 0.32779 0.33605 Eigenvalues --- 0.34353 0.34791 0.34798 0.34808 0.34812 Eigenvalues --- 0.34814 0.34818 0.34823 0.34825 0.34829 Eigenvalues --- 0.34868 0.34994 0.35253 0.35553 0.36096 Eigenvalues --- 0.38294 0.38392 0.39770 0.40265 0.40970 Eigenvalues --- 0.41840 0.42157 0.43189 0.43632 0.44278 Eigenvalues --- 0.49375 0.60380 0.647841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.08811025D-03 EMin= 1.42593617D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08307723 RMS(Int)= 0.00148863 Iteration 2 RMS(Cart)= 0.00301358 RMS(Int)= 0.00025503 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00025503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025503 Iteration 1 RMS(Cart)= 0.00011539 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00005820 RMS(Int)= 0.00002549 Iteration 3 RMS(Cart)= 0.00002935 RMS(Int)= 0.00002852 Iteration 4 RMS(Cart)= 0.00001481 RMS(Int)= 0.00003035 Iteration 5 RMS(Cart)= 0.00000747 RMS(Int)= 0.00003134 Iteration 6 RMS(Cart)= 0.00000377 RMS(Int)= 0.00003185 Iteration 7 RMS(Cart)= 0.00000190 RMS(Int)= 0.00003211 Iteration 8 RMS(Cart)= 0.00000096 RMS(Int)= 0.00003224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55198 -0.00045 0.00000 -0.00478 -0.00478 2.54720 R2 2.76966 0.00028 0.00000 0.00272 0.00272 2.77239 R3 2.06156 0.00001 0.00000 -0.00017 -0.00017 2.06139 R4 2.75848 0.00326 0.00000 0.01742 0.01742 2.77590 R5 2.06043 0.00028 0.00000 0.00035 0.00035 2.06078 R6 2.55198 -0.00045 0.00000 -0.00454 -0.00454 2.54744 R7 2.06043 0.00028 0.00000 0.00025 0.00025 2.06067 R8 2.76965 0.00028 0.00000 0.00288 0.00288 2.77253 R9 2.06156 0.00000 0.00000 -0.00015 -0.00015 2.06141 R10 2.66062 -0.00055 0.00000 -0.00143 -0.00143 2.65919 R11 2.66304 -0.00016 0.00000 -0.00106 -0.00106 2.66198 R12 2.63349 -0.00007 0.00000 0.00013 0.00013 2.63362 R13 2.05570 -0.00008 0.00000 -0.00018 -0.00018 2.05551 R14 2.63706 -0.00017 0.00000 -0.00049 -0.00049 2.63657 R15 2.05457 -0.00025 0.00000 -0.00060 -0.00060 2.05397 R16 2.64363 -0.00046 0.00000 -0.00096 -0.00096 2.64267 R17 2.05347 -0.00006 0.00000 -0.00020 -0.00020 2.05327 R18 2.62914 -0.00009 0.00000 0.00009 0.00009 2.62923 R19 2.05432 -0.00008 0.00000 -0.00017 -0.00017 2.05415 R20 2.05316 -0.00024 0.00000 -0.00062 -0.00062 2.05254 R21 2.66304 -0.00016 0.00000 -0.00124 -0.00124 2.66180 R22 2.66063 -0.00055 0.00000 -0.00171 -0.00171 2.65892 R23 2.62913 -0.00009 0.00000 0.00022 0.00022 2.62935 R24 2.05315 -0.00024 0.00000 -0.00060 -0.00060 2.05255 R25 2.64363 -0.00045 0.00000 -0.00124 -0.00124 2.64238 R26 2.05432 -0.00008 0.00000 -0.00015 -0.00015 2.05417 R27 2.63707 -0.00018 0.00000 -0.00033 -0.00033 2.63674 R28 2.05347 -0.00006 0.00000 -0.00016 -0.00016 2.05331 R29 2.63349 -0.00007 0.00000 0.00011 0.00011 2.63360 R30 2.05457 -0.00025 0.00000 -0.00067 -0.00067 2.05389 R31 2.05570 -0.00008 0.00000 -0.00020 -0.00020 2.05551 A1 2.22513 -0.00020 0.00000 -0.00130 -0.00130 2.22382 A2 2.05466 0.00026 0.00000 0.00163 0.00163 2.05629 A3 2.00339 -0.00006 0.00000 -0.00033 -0.00033 2.00306 A4 2.15122 0.00147 0.00000 0.00690 0.00572 2.15694 A5 2.06090 0.00220 0.00000 0.01780 0.01668 2.07759 A6 2.03476 -0.00189 0.00000 -0.00203 -0.00329 2.03147 A7 2.15111 0.00147 0.00000 0.00736 0.00618 2.15730 A8 2.03489 -0.00189 0.00000 -0.00276 -0.00402 2.03087 A9 2.06090 0.00220 0.00000 0.01803 0.01692 2.07782 A10 2.22515 -0.00020 0.00000 -0.00085 -0.00085 2.22429 A11 2.05464 0.00026 0.00000 0.00089 0.00089 2.05553 A12 2.00339 -0.00006 0.00000 -0.00004 -0.00004 2.00335 A13 2.07344 -0.00019 0.00000 -0.00068 -0.00068 2.07276 A14 2.15409 0.00022 0.00000 0.00079 0.00079 2.15487 A15 2.05566 -0.00003 0.00000 -0.00011 -0.00011 2.05554 A16 2.11767 -0.00004 0.00000 -0.00001 -0.00001 2.11766 A17 2.07681 -0.00003 0.00000 0.00010 0.00010 2.07691 A18 2.08870 0.00006 0.00000 -0.00009 -0.00009 2.08861 A19 2.09572 0.00008 0.00000 0.00027 0.00027 2.09599 A20 2.08992 -0.00004 0.00000 -0.00071 -0.00071 2.08921 A21 2.09754 -0.00004 0.00000 0.00044 0.00044 2.09798 A22 2.08400 -0.00005 0.00000 -0.00046 -0.00046 2.08354 A23 2.10028 0.00007 0.00000 0.00051 0.00051 2.10079 A24 2.09890 -0.00001 0.00000 -0.00005 -0.00005 2.09885 A25 2.10293 -0.00004 0.00000 0.00002 0.00002 2.10295 A26 2.09390 -0.00002 0.00000 0.00018 0.00018 2.09407 A27 2.08635 0.00006 0.00000 -0.00019 -0.00019 2.08616 A28 2.11037 0.00008 0.00000 0.00028 0.00028 2.11065 A29 2.09210 -0.00002 0.00000 0.00037 0.00037 2.09247 A30 2.08066 -0.00006 0.00000 -0.00066 -0.00066 2.08001 A31 2.15406 0.00023 0.00000 0.00037 0.00037 2.15444 A32 2.07347 -0.00020 0.00000 -0.00067 -0.00067 2.07280 A33 2.05565 -0.00003 0.00000 0.00030 0.00030 2.05595 A34 2.11039 0.00007 0.00000 0.00015 0.00015 2.11054 A35 2.09209 -0.00002 0.00000 -0.00025 -0.00025 2.09184 A36 2.08066 -0.00006 0.00000 0.00007 0.00007 2.08073 A37 2.10293 -0.00004 0.00000 -0.00015 -0.00015 2.10278 A38 2.08635 0.00006 0.00000 -0.00038 -0.00038 2.08597 A39 2.09391 -0.00002 0.00000 0.00052 0.00052 2.09443 A40 2.08399 -0.00006 0.00000 -0.00027 -0.00027 2.08372 A41 2.09891 -0.00001 0.00000 -0.00004 -0.00004 2.09887 A42 2.10028 0.00007 0.00000 0.00030 0.00030 2.10058 A43 2.09574 0.00008 0.00000 0.00027 0.00027 2.09600 A44 2.09753 -0.00004 0.00000 0.00030 0.00030 2.09783 A45 2.08992 -0.00004 0.00000 -0.00056 -0.00057 2.08935 A46 2.11766 -0.00003 0.00000 -0.00031 -0.00031 2.11736 A47 2.07682 -0.00003 0.00000 0.00065 0.00065 2.07746 A48 2.08870 0.00006 0.00000 -0.00034 -0.00034 2.08836 D1 2.98224 0.00353 0.00000 0.05273 0.05312 3.03536 D2 0.13700 -0.00326 0.00000 -0.03736 -0.03774 0.09926 D3 -0.16397 0.00327 0.00000 0.05142 0.05181 -0.11216 D4 -3.00921 -0.00353 0.00000 -0.03867 -0.03905 -3.04826 D5 0.10388 -0.00005 0.00000 0.01420 0.01421 0.11809 D6 -3.03532 -0.00002 0.00000 0.01466 0.01466 -3.02066 D7 -3.03320 0.00020 0.00000 0.01548 0.01548 -3.01773 D8 0.11078 0.00024 0.00000 0.01593 0.01593 0.12671 D9 -2.09440 -0.01188 0.00000 0.00000 0.00000 -2.09439 D10 0.75500 -0.00455 0.00000 0.09181 0.09161 0.84660 D11 0.75494 -0.00455 0.00000 0.09194 0.09175 0.84669 D12 -2.67885 0.00278 0.00000 0.18375 0.18336 -2.49550 D13 2.98239 0.00354 0.00000 0.05030 0.05069 3.03308 D14 -0.16389 0.00327 0.00000 0.04952 0.04991 -0.11398 D15 0.13707 -0.00326 0.00000 -0.03952 -0.03991 0.09716 D16 -3.00921 -0.00352 0.00000 -0.04030 -0.04069 -3.04990 D17 -3.03541 -0.00002 0.00000 0.01153 0.01153 -3.02389 D18 0.10387 -0.00005 0.00000 0.01047 0.01047 0.11434 D19 0.11076 0.00024 0.00000 0.01228 0.01228 0.12303 D20 -3.03315 0.00020 0.00000 0.01122 0.01122 -3.02192 D21 3.13217 -0.00006 0.00000 -0.00250 -0.00250 3.12967 D22 -0.00555 -0.00004 0.00000 -0.00136 -0.00136 -0.00691 D23 -0.00724 -0.00002 0.00000 -0.00150 -0.00150 -0.00875 D24 3.13822 -0.00001 0.00000 -0.00037 -0.00037 3.13786 D25 -3.13302 0.00005 0.00000 0.00193 0.00193 -3.13109 D26 0.01929 0.00008 0.00000 0.00307 0.00307 0.02236 D27 0.00628 0.00002 0.00000 0.00088 0.00088 0.00716 D28 -3.12459 0.00005 0.00000 0.00202 0.00202 -3.12257 D29 0.00336 0.00002 0.00000 0.00103 0.00103 0.00439 D30 -3.13978 0.00001 0.00000 0.00067 0.00067 -3.13911 D31 3.14105 0.00000 0.00000 -0.00011 -0.00011 3.14094 D32 -0.00209 -0.00001 0.00000 -0.00047 -0.00047 -0.00256 D33 0.00167 -0.00000 0.00000 0.00009 0.00009 0.00176 D34 3.13937 -0.00002 0.00000 0.00002 0.00002 3.13939 D35 -3.13837 0.00001 0.00000 0.00046 0.00046 -3.13791 D36 -0.00066 -0.00000 0.00000 0.00038 0.00038 -0.00028 D37 -0.00260 -0.00000 0.00000 -0.00070 -0.00070 -0.00331 D38 3.13489 -0.00001 0.00000 -0.00017 -0.00017 3.13473 D39 -3.14031 0.00001 0.00000 -0.00063 -0.00063 -3.14094 D40 -0.00281 -0.00000 0.00000 -0.00009 -0.00009 -0.00290 D41 -0.00147 -0.00000 0.00000 0.00020 0.00020 -0.00127 D42 3.12947 -0.00003 0.00000 -0.00093 -0.00092 3.12855 D43 -3.13898 0.00001 0.00000 -0.00033 -0.00033 -3.13932 D44 -0.00804 -0.00002 0.00000 -0.00146 -0.00146 -0.00950 D45 -3.13289 0.00005 0.00000 0.00106 0.00106 -3.13183 D46 0.01936 0.00008 0.00000 0.00336 0.00336 0.02272 D47 0.00633 0.00002 0.00000 0.00061 0.00061 0.00694 D48 -3.12460 0.00005 0.00000 0.00291 0.00291 -3.12169 D49 3.13204 -0.00006 0.00000 -0.00098 -0.00098 3.13106 D50 -0.00562 -0.00004 0.00000 -0.00136 -0.00136 -0.00698 D51 -0.00729 -0.00002 0.00000 -0.00055 -0.00055 -0.00785 D52 3.13823 -0.00001 0.00000 -0.00094 -0.00094 3.13729 D53 -0.00149 -0.00000 0.00000 -0.00004 -0.00004 -0.00153 D54 -3.13902 0.00001 0.00000 0.00158 0.00158 -3.13744 D55 3.12952 -0.00003 0.00000 -0.00233 -0.00233 3.12719 D56 -0.00802 -0.00002 0.00000 -0.00070 -0.00070 -0.00873 D57 -0.00262 -0.00000 0.00000 -0.00060 -0.00060 -0.00322 D58 -3.14034 0.00001 0.00000 0.00168 0.00168 -3.13866 D59 3.13490 -0.00001 0.00000 -0.00223 -0.00223 3.13267 D60 -0.00282 -0.00000 0.00000 0.00005 0.00005 -0.00277 D61 0.00169 -0.00000 0.00000 0.00066 0.00066 0.00234 D62 -3.13836 0.00001 0.00000 0.00195 0.00195 -3.13641 D63 3.13940 -0.00002 0.00000 -0.00163 -0.00163 3.13777 D64 -0.00065 -0.00000 0.00000 -0.00034 -0.00034 -0.00098 D65 0.00338 0.00002 0.00000 -0.00007 -0.00007 0.00330 D66 3.14102 0.00001 0.00000 0.00031 0.00031 3.14133 D67 -3.13975 0.00001 0.00000 -0.00136 -0.00136 -3.14111 D68 -0.00211 -0.00001 0.00000 -0.00098 -0.00098 -0.00309 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.284310 0.001800 NO RMS Displacement 0.082515 0.001200 NO Predicted change in Energy=-5.904992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169731 -0.629670 -0.166446 2 6 0 0.922117 0.160565 -0.183359 3 6 0 2.165208 -0.155682 0.532531 4 6 0 2.696654 0.632156 1.488618 5 6 0 3.855278 0.342597 2.340856 6 6 0 4.169975 1.235450 3.381985 7 6 0 5.249890 1.005415 4.232356 8 6 0 6.048528 -0.125357 4.058708 9 6 0 5.755357 -1.020105 3.024726 10 6 0 4.675942 -0.790592 2.177391 11 1 0 4.474985 -1.493041 1.373699 12 1 0 6.374935 -1.900875 2.876548 13 1 0 6.892798 -0.308014 4.717817 14 1 0 5.467626 1.711496 5.029488 15 1 0 3.551527 2.118919 3.523984 16 1 0 2.231606 1.603277 1.663588 17 6 0 -1.487552 -0.341683 -0.743285 18 6 0 -1.756699 0.790030 -1.537542 19 6 0 -3.030374 1.018066 -2.049129 20 6 0 -4.071634 0.123024 -1.784758 21 6 0 -3.822099 -1.006519 -1.004545 22 6 0 -2.545808 -1.234665 -0.493401 23 1 0 -2.359283 -2.117387 0.114184 24 1 0 -4.620640 -1.713385 -0.794870 25 1 0 -5.064225 0.303230 -2.188374 26 1 0 -3.211646 1.896875 -2.662684 27 1 0 -0.959800 1.491524 -1.766906 28 1 0 -0.087137 -1.601610 0.321867 29 1 0 0.838650 1.170101 -0.587218 30 1 0 2.557890 -1.164141 0.398675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347920 0.000000 3 C 2.482977 1.468941 0.000000 4 C 3.542260 2.483322 1.348046 0.000000 5 C 4.840720 3.874046 2.524809 1.467162 0.000000 6 C 5.907883 4.941218 3.751496 2.473757 1.407185 7 C 7.169048 6.240347 4.955009 3.766488 2.441729 8 C 7.534786 6.660104 5.245476 4.291182 2.824950 9 C 6.741119 5.919967 4.455046 3.800692 2.436172 10 C 5.385166 4.535311 3.067973 2.533022 1.408661 11 H 4.968988 4.216837 2.798422 2.773469 2.165409 12 H 7.328604 6.583753 5.124639 4.676788 3.415963 13 H 8.592951 7.738871 6.315848 5.377664 3.911491 14 H 8.016145 7.088075 5.883446 4.623961 3.420861 15 H 5.917920 4.949075 4.005556 2.661575 2.155777 16 H 3.755196 2.684658 2.092280 1.090853 2.164329 17 C 1.467083 2.524336 3.873623 4.841212 6.206932 18 C 2.532572 3.066934 4.534415 5.386550 6.836406 19 C 3.800370 4.454053 5.919183 6.742658 8.193927 20 C 4.290726 5.244371 6.659257 7.535511 8.938951 21 C 3.766194 4.954191 6.239741 7.169048 8.482567 22 C 2.473593 3.750906 4.940690 5.907354 7.175979 23 H 2.661990 4.005644 4.949174 5.917057 7.044882 24 H 4.623846 5.882839 7.087748 8.016151 9.268281 25 H 5.377227 6.314802 7.738128 8.594167 10.003650 26 H 4.676311 5.123458 6.582777 7.330815 8.797308 27 H 2.772210 2.796548 4.215017 4.970574 6.432629 28 H 1.090842 2.092631 2.684799 3.755065 4.837240 29 H 2.105483 1.090519 2.184329 2.837369 4.284673 30 H 2.836360 2.183888 1.090462 2.105686 2.779486 6 7 8 9 10 6 C 0.000000 7 C 1.393651 0.000000 8 C 2.416343 1.395214 0.000000 9 C 2.780035 2.411762 1.398443 0.000000 10 C 2.410786 2.788895 2.421959 1.391327 0.000000 11 H 3.401604 3.874878 3.399393 2.142175 1.086159 12 H 3.867021 3.398597 2.157894 1.087010 2.146655 13 H 3.403013 2.158684 1.086545 2.160417 3.406038 14 H 2.150531 1.086912 2.157287 3.400515 3.875779 15 H 1.087731 2.150841 3.399665 3.867764 3.397480 16 H 2.616383 4.008248 4.826352 4.599093 3.459679 17 C 7.177242 8.483207 8.938593 8.192551 6.835241 18 C 7.715283 9.079118 9.647669 8.973397 7.594600 19 C 9.021601 10.393266 11.001798 10.348296 8.973406 20 C 9.790650 11.129918 11.688690 11.000347 9.646419 21 C 9.388360 10.666489 11.128443 10.390518 9.076785 22 C 8.137679 9.387420 9.788508 9.018459 7.712587 23 H 8.034379 9.198410 9.498355 8.690378 7.450610 24 H 10.169398 11.405798 11.828365 11.078415 9.803689 25 H 10.824434 12.169626 12.755509 12.082673 10.729734 26 H 9.563673 10.951432 11.619697 11.011928 9.636537 27 H 7.272636 8.647987 9.255741 8.623302 7.247559 28 H 5.961227 7.111424 7.334145 6.463616 5.175677 29 H 5.182332 6.535629 7.099695 6.482063 5.119784 30 H 4.154153 5.162455 5.163281 4.140131 2.790970 11 12 13 14 15 11 H 0.000000 12 H 2.456562 0.000000 13 H 4.293394 2.489108 0.000000 14 H 4.961773 4.302044 2.491320 0.000000 15 H 4.303807 4.954751 4.298760 2.470622 0.000000 16 H 3.834576 5.560354 5.891355 4.670420 2.338622 17 C 6.431104 8.795055 10.002752 9.269032 7.046734 18 C 7.247180 9.635799 10.730750 9.806418 7.454009 19 C 8.622751 11.011011 12.083849 11.081682 8.694417 20 C 9.253767 11.617003 12.754922 11.830244 9.501522 21 C 8.644903 10.947249 12.167265 11.405969 9.200342 22 C 7.269412 9.559292 10.821403 10.168446 8.035136 23 H 6.977349 9.163193 10.491343 10.004052 8.031856 24 H 9.353162 11.593841 12.842276 12.141914 10.006167 25 H 10.339801 12.702988 13.821704 12.845257 10.495663 26 H 9.320312 11.705065 12.705634 11.598864 9.168679 27 H 6.950389 9.320321 10.341821 9.356877 6.981347 28 H 4.683064 6.955166 8.349686 7.999609 6.110300 29 H 4.915328 7.216580 8.184188 7.298487 5.016167 30 H 2.175798 4.610040 6.178945 6.179019 4.640404 16 17 18 19 20 16 H 0.000000 17 C 4.838185 0.000000 18 C 5.178336 1.408565 0.000000 19 C 6.466465 2.436072 1.391392 0.000000 20 C 7.335739 2.824552 2.421763 1.398289 0.000000 21 C 7.111772 2.441387 2.788826 2.411831 1.395302 22 C 5.960721 1.407041 2.410874 2.780268 2.416416 23 H 6.109030 2.155990 3.397702 3.867991 3.399642 24 H 7.999846 3.420595 3.875669 3.400432 2.157240 25 H 8.352058 3.911110 3.405920 2.160307 1.086562 26 H 6.959297 3.415806 2.146608 1.087021 2.157980 27 H 4.686773 2.164941 1.086163 2.142684 3.399503 28 H 4.177090 2.164054 3.459014 4.598583 4.825810 29 H 2.682180 2.778680 2.789875 4.138798 5.161527 30 H 3.060240 4.283236 5.116971 6.479388 7.097518 21 22 23 24 25 21 C 0.000000 22 C 1.393641 0.000000 23 H 2.150677 1.087727 0.000000 24 H 1.086873 2.150578 2.470492 0.000000 25 H 2.158651 3.403010 4.298590 2.491056 0.000000 26 H 3.398790 3.867256 4.954979 4.302089 2.489321 27 H 3.874812 3.401374 4.303637 4.961658 4.293715 28 H 4.007922 2.616176 2.339189 4.670359 5.890767 29 H 5.160854 4.152862 4.639647 6.177497 6.177305 30 H 6.534380 5.181555 5.016792 7.297775 8.181848 26 27 28 29 30 26 H 0.000000 27 H 2.457141 0.000000 28 H 5.559631 3.833013 0.000000 29 H 4.608759 2.174718 3.060375 0.000000 30 H 7.213133 4.910849 2.682060 3.062100 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2695647 0.1466447 0.1436686 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.4476409148 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.005021 0.000566 0.008876 Rot= 1.000000 -0.000042 -0.000019 0.000034 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.105061117 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003108046 -0.004221398 -0.006810331 2 6 -0.002467027 0.008552734 0.007852857 3 6 -0.005453683 -0.008514548 0.006150567 4 6 0.004253814 0.004179158 -0.006175579 5 6 0.000164843 0.000067110 0.000185005 6 6 -0.000101978 -0.000061625 -0.000046944 7 6 -0.000010589 0.000089870 -0.000006481 8 6 -0.000054460 -0.000023926 -0.000049437 9 6 -0.000024197 -0.000071915 0.000040827 10 6 0.000027218 0.000007278 -0.000067684 11 1 -0.000065610 0.000028619 -0.000038403 12 1 0.000031731 0.000030444 0.000016801 13 1 0.000019221 0.000014274 -0.000000697 14 1 0.000042909 -0.000045022 0.000004470 15 1 -0.000005282 -0.000003848 -0.000017947 16 1 0.000049727 -0.000029364 0.000050177 17 6 -0.000176608 0.000003930 0.000066206 18 6 -0.000001500 -0.000032536 -0.000070162 19 6 0.000170689 0.000115279 -0.000025952 20 6 -0.000024378 -0.000134736 -0.000039381 21 6 0.000005053 -0.000008406 -0.000023253 22 6 -0.000055117 -0.000017745 -0.000049229 23 1 0.000060880 0.000022644 0.000013168 24 1 -0.000050864 0.000048900 0.000015815 25 1 -0.000013712 0.000021956 0.000032367 26 1 -0.000075646 -0.000010400 0.000036415 27 1 0.000007138 0.000005910 0.000001218 28 1 0.000003703 0.000028316 -0.000027157 29 1 0.000382692 -0.000128865 -0.000489951 30 1 0.000252985 0.000087912 -0.000527307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008552734 RMS 0.002184655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008987532 RMS 0.001056264 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 21 out of 31 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= -6.39D-04 DEPred=-5.90D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.9424D+00 7.9235D-01 Trust test= 1.08D+00 RLast= 2.64D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00161 0.01118 0.01574 0.01634 Eigenvalues --- 0.01752 0.01755 0.01762 0.01764 0.01776 Eigenvalues --- 0.01880 0.02065 0.02086 0.02197 0.02210 Eigenvalues --- 0.02349 0.02376 0.02411 0.02557 0.02619 Eigenvalues --- 0.02652 0.02692 0.02742 0.02774 0.02858 Eigenvalues --- 0.03219 0.11873 0.12057 0.12881 0.13735 Eigenvalues --- 0.14284 0.15080 0.15585 0.15831 0.15962 Eigenvalues --- 0.15980 0.16001 0.16004 0.16028 0.16084 Eigenvalues --- 0.16876 0.18406 0.20563 0.21370 0.21779 Eigenvalues --- 0.21979 0.22012 0.22125 0.22370 0.23565 Eigenvalues --- 0.24864 0.25667 0.31927 0.32828 0.33642 Eigenvalues --- 0.34376 0.34791 0.34798 0.34808 0.34812 Eigenvalues --- 0.34814 0.34818 0.34824 0.34827 0.34829 Eigenvalues --- 0.34868 0.34995 0.35268 0.35557 0.36112 Eigenvalues --- 0.38292 0.38389 0.39769 0.40262 0.40968 Eigenvalues --- 0.41841 0.42161 0.43190 0.43640 0.44278 Eigenvalues --- 0.49382 0.60400 0.647871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-9.61563286D-06 EMin= 1.42563102D-03 Quartic linear search produced a step of 0.26133. Iteration 1 RMS(Cart)= 0.03023279 RMS(Int)= 0.00022558 Iteration 2 RMS(Cart)= 0.00038048 RMS(Int)= 0.00008652 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008652 Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000791 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000885 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000942 Iteration 5 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000973 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000989 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54720 -0.00003 -0.00125 0.00039 -0.00086 2.54634 R2 2.77239 0.00016 0.00071 0.00045 0.00116 2.77355 R3 2.06139 -0.00004 -0.00004 -0.00016 -0.00021 2.06119 R4 2.77590 -0.00006 0.00455 -0.00266 0.00189 2.77779 R5 2.06078 0.00003 0.00009 -0.00009 0.00000 2.06078 R6 2.54744 -0.00018 -0.00119 0.00018 -0.00101 2.54643 R7 2.06067 0.00007 0.00006 -0.00001 0.00005 2.06073 R8 2.77253 0.00002 0.00075 0.00001 0.00077 2.77330 R9 2.06141 -0.00004 -0.00004 -0.00020 -0.00024 2.06118 R10 2.65919 -0.00011 -0.00037 -0.00011 -0.00048 2.65871 R11 2.66198 -0.00004 -0.00028 0.00012 -0.00015 2.66183 R12 2.63362 0.00001 0.00003 0.00004 0.00007 2.63369 R13 2.05551 -0.00000 -0.00005 0.00005 -0.00000 2.05551 R14 2.63657 0.00003 -0.00013 0.00013 0.00000 2.63657 R15 2.05397 -0.00002 -0.00016 0.00010 -0.00006 2.05391 R16 2.64267 -0.00002 -0.00025 0.00021 -0.00004 2.64263 R17 2.05327 0.00001 -0.00005 0.00009 0.00004 2.05331 R18 2.62923 -0.00000 0.00002 -0.00007 -0.00005 2.62918 R19 2.05415 -0.00001 -0.00004 0.00002 -0.00002 2.05413 R20 2.05254 0.00002 -0.00016 0.00019 0.00003 2.05257 R21 2.66180 0.00003 -0.00032 0.00020 -0.00013 2.66168 R22 2.65892 0.00000 -0.00045 0.00036 -0.00009 2.65883 R23 2.62935 -0.00003 0.00006 -0.00003 0.00003 2.62938 R24 2.05255 0.00001 -0.00016 0.00019 0.00003 2.05258 R25 2.64238 0.00009 -0.00033 0.00046 0.00014 2.64252 R26 2.05417 -0.00002 -0.00004 -0.00001 -0.00004 2.05413 R27 2.63674 -0.00004 -0.00009 0.00003 -0.00005 2.63669 R28 2.05331 0.00000 -0.00004 0.00006 0.00002 2.05332 R29 2.63360 0.00003 0.00003 0.00004 0.00007 2.63367 R30 2.05389 0.00001 -0.00018 0.00020 0.00002 2.05391 R31 2.05551 -0.00000 -0.00005 0.00005 0.00000 2.05551 A1 2.22382 -0.00004 -0.00034 -0.00013 -0.00047 2.22335 A2 2.05629 0.00002 0.00043 -0.00033 0.00009 2.05638 A3 2.00306 0.00002 -0.00009 0.00049 0.00040 2.00345 A4 2.15694 0.00031 0.00150 -0.00023 0.00086 2.15780 A5 2.07759 0.00091 0.00436 -0.00084 0.00313 2.08072 A6 2.03147 -0.00042 -0.00086 0.00149 0.00021 2.03168 A7 2.15730 0.00026 0.00162 -0.00084 0.00037 2.15767 A8 2.03087 -0.00035 -0.00105 0.00241 0.00093 2.03181 A9 2.07782 0.00089 0.00442 -0.00109 0.00294 2.08076 A10 2.22429 -0.00013 -0.00022 -0.00039 -0.00061 2.22368 A11 2.05553 0.00013 0.00023 0.00043 0.00066 2.05620 A12 2.00335 -0.00000 -0.00001 -0.00003 -0.00004 2.00331 A13 2.07276 0.00005 -0.00018 0.00049 0.00032 2.07308 A14 2.15487 -0.00017 0.00021 -0.00107 -0.00086 2.15401 A15 2.05554 0.00011 -0.00003 0.00058 0.00055 2.05610 A16 2.11766 -0.00006 -0.00000 -0.00030 -0.00031 2.11735 A17 2.07691 0.00001 0.00003 0.00005 0.00008 2.07699 A18 2.08861 0.00005 -0.00002 0.00026 0.00023 2.08884 A19 2.09599 -0.00002 0.00007 -0.00021 -0.00014 2.09586 A20 2.08921 0.00007 -0.00019 0.00066 0.00048 2.08968 A21 2.09798 -0.00005 0.00011 -0.00045 -0.00034 2.09765 A22 2.08354 0.00006 -0.00012 0.00048 0.00036 2.08390 A23 2.10079 -0.00004 0.00013 -0.00031 -0.00018 2.10061 A24 2.09885 -0.00002 -0.00001 -0.00017 -0.00018 2.09867 A25 2.10295 -0.00006 0.00001 -0.00031 -0.00030 2.10265 A26 2.09407 -0.00001 0.00005 -0.00027 -0.00023 2.09385 A27 2.08616 0.00007 -0.00005 0.00057 0.00052 2.08668 A28 2.11065 -0.00003 0.00007 -0.00023 -0.00016 2.11049 A29 2.09247 -0.00006 0.00010 -0.00064 -0.00054 2.09193 A30 2.08001 0.00010 -0.00017 0.00087 0.00070 2.08070 A31 2.15444 -0.00007 0.00010 -0.00085 -0.00075 2.15369 A32 2.07280 0.00006 -0.00018 0.00069 0.00051 2.07331 A33 2.05595 0.00002 0.00008 0.00016 0.00024 2.05618 A34 2.11054 -0.00001 0.00004 -0.00011 -0.00007 2.11047 A35 2.09184 0.00000 -0.00006 -0.00013 -0.00020 2.09165 A36 2.08073 0.00000 0.00002 0.00026 0.00028 2.08101 A37 2.10278 -0.00002 -0.00004 -0.00013 -0.00017 2.10261 A38 2.08597 0.00008 -0.00010 0.00066 0.00056 2.08652 A39 2.09443 -0.00006 0.00014 -0.00052 -0.00039 2.09404 A40 2.08372 0.00003 -0.00007 0.00029 0.00022 2.08394 A41 2.09887 -0.00001 -0.00001 -0.00007 -0.00008 2.09879 A42 2.10058 -0.00001 0.00008 -0.00020 -0.00013 2.10045 A43 2.09600 -0.00002 0.00007 -0.00021 -0.00014 2.09587 A44 2.09783 -0.00004 0.00008 -0.00040 -0.00033 2.09750 A45 2.08935 0.00006 -0.00015 0.00061 0.00047 2.08982 A46 2.11736 -0.00000 -0.00008 -0.00001 -0.00009 2.11727 A47 2.07746 -0.00007 0.00017 -0.00055 -0.00038 2.07708 A48 2.08836 0.00007 -0.00009 0.00056 0.00047 2.08883 D1 3.03536 0.00235 0.01388 0.00024 0.01424 3.04960 D2 0.09926 -0.00236 -0.00986 -0.00245 -0.01243 0.08684 D3 -0.11216 0.00236 0.01354 0.00429 0.01794 -0.09422 D4 -3.04826 -0.00235 -0.01020 0.00160 -0.00872 -3.05698 D5 0.11809 0.00003 0.00371 0.00901 0.01272 0.13081 D6 -3.02066 0.00002 0.00383 0.00799 0.01182 -3.00883 D7 -3.01773 0.00002 0.00404 0.00506 0.00911 -3.00862 D8 0.12671 0.00002 0.00416 0.00405 0.00821 0.13493 D9 -2.09439 -0.00899 0.00000 0.00000 -0.00000 -2.09439 D10 0.84660 -0.00425 0.02394 0.00271 0.02659 0.87319 D11 0.84669 -0.00425 0.02398 0.00237 0.02629 0.87298 D12 -2.49550 0.00049 0.04792 0.00508 0.05288 -2.44262 D13 3.03308 0.00241 0.01325 0.00292 0.01629 3.04937 D14 -0.11398 0.00240 0.01304 0.00553 0.01869 -0.09529 D15 0.09716 -0.00231 -0.01043 -0.00023 -0.01078 0.08638 D16 -3.04990 -0.00232 -0.01063 0.00237 -0.00838 -3.05828 D17 -3.02389 0.00001 0.00301 0.00800 0.01101 -3.01288 D18 0.11434 0.00002 0.00274 0.00938 0.01212 0.12646 D19 0.12303 0.00002 0.00321 0.00546 0.00867 0.13171 D20 -3.02192 0.00003 0.00293 0.00685 0.00978 -3.01215 D21 3.12967 0.00002 -0.00065 0.00173 0.00108 3.13075 D22 -0.00691 0.00000 -0.00036 0.00072 0.00036 -0.00655 D23 -0.00875 0.00001 -0.00039 0.00043 0.00003 -0.00871 D24 3.13786 -0.00001 -0.00010 -0.00058 -0.00068 3.13718 D25 -3.13109 -0.00000 0.00050 -0.00065 -0.00015 -3.13124 D26 0.02236 -0.00001 0.00080 -0.00043 0.00037 0.02273 D27 0.00716 0.00001 0.00023 0.00072 0.00095 0.00811 D28 -3.12257 0.00000 0.00053 0.00094 0.00147 -3.12110 D29 0.00439 -0.00002 0.00027 -0.00094 -0.00067 0.00372 D30 -3.13911 -0.00001 0.00018 -0.00088 -0.00071 -3.13982 D31 3.14094 0.00000 -0.00003 0.00007 0.00004 3.14099 D32 -0.00256 0.00001 -0.00012 0.00014 0.00001 -0.00255 D33 0.00176 0.00001 0.00002 0.00031 0.00034 0.00210 D34 3.13939 -0.00001 0.00000 -0.00070 -0.00070 3.13869 D35 -3.13791 0.00000 0.00012 0.00025 0.00037 -3.13754 D36 -0.00028 -0.00001 0.00010 -0.00076 -0.00066 -0.00095 D37 -0.00331 0.00001 -0.00018 0.00082 0.00064 -0.00267 D38 3.13473 -0.00002 -0.00004 -0.00142 -0.00146 3.13326 D39 -3.14094 0.00002 -0.00016 0.00183 0.00167 -3.13927 D40 -0.00290 -0.00001 -0.00002 -0.00041 -0.00043 -0.00334 D41 -0.00127 -0.00002 0.00005 -0.00135 -0.00130 -0.00256 D42 3.12855 -0.00002 -0.00024 -0.00158 -0.00182 3.12673 D43 -3.13932 0.00001 -0.00009 0.00088 0.00080 -3.13852 D44 -0.00950 0.00001 -0.00038 0.00065 0.00027 -0.00923 D45 -3.13183 0.00002 0.00028 0.00050 0.00078 -3.13105 D46 0.02272 -0.00001 0.00088 -0.00061 0.00027 0.02299 D47 0.00694 0.00002 0.00016 0.00150 0.00166 0.00860 D48 -3.12169 -0.00000 0.00076 0.00040 0.00116 -3.12053 D49 3.13106 -0.00001 -0.00026 -0.00050 -0.00076 3.13030 D50 -0.00698 0.00001 -0.00036 0.00121 0.00085 -0.00614 D51 -0.00785 -0.00002 -0.00014 -0.00145 -0.00160 -0.00945 D52 3.13729 0.00001 -0.00024 0.00025 0.00001 3.13730 D53 -0.00153 -0.00002 -0.00001 -0.00112 -0.00113 -0.00266 D54 -3.13744 -0.00004 0.00041 -0.00235 -0.00193 -3.13937 D55 3.12719 0.00001 -0.00061 -0.00002 -0.00063 3.12656 D56 -0.00873 -0.00001 -0.00018 -0.00125 -0.00144 -0.01016 D57 -0.00322 0.00001 -0.00016 0.00062 0.00047 -0.00275 D58 -3.13866 -0.00003 0.00044 -0.00190 -0.00147 -3.14012 D59 3.13267 0.00003 -0.00058 0.00186 0.00128 3.13394 D60 -0.00277 -0.00001 0.00001 -0.00067 -0.00065 -0.00342 D61 0.00234 -0.00001 0.00017 -0.00057 -0.00039 0.00195 D62 -3.13641 -0.00004 0.00051 -0.00231 -0.00180 -3.13821 D63 3.13777 0.00003 -0.00043 0.00197 0.00154 3.13931 D64 -0.00098 0.00000 -0.00009 0.00022 0.00014 -0.00085 D65 0.00330 0.00001 -0.00002 0.00101 0.00099 0.00429 D66 3.14133 -0.00001 0.00008 -0.00071 -0.00063 3.14070 D67 -3.14111 0.00004 -0.00036 0.00274 0.00239 -3.13873 D68 -0.00309 0.00002 -0.00026 0.00102 0.00077 -0.00232 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.100367 0.001800 NO RMS Displacement 0.030218 0.001200 NO Predicted change in Energy=-3.019237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184363 -0.626958 -0.145692 2 6 0 0.909095 0.160311 -0.160555 3 6 0 2.152041 -0.159032 0.556270 4 6 0 2.684505 0.626349 1.513058 5 6 0 3.853980 0.340608 2.352364 6 6 0 4.162832 1.220440 3.405909 7 6 0 5.253326 0.993051 4.243456 8 6 0 6.067642 -0.122209 4.044185 9 6 0 5.780017 -1.004002 2.997623 10 6 0 4.690757 -0.776461 2.162480 11 1 0 4.494341 -1.466915 1.347330 12 1 0 6.412851 -1.871587 2.829160 13 1 0 6.920539 -0.302316 4.692837 14 1 0 5.467329 1.688770 5.050606 15 1 0 3.531983 2.091682 3.567541 16 1 0 2.211062 1.590700 1.701653 17 6 0 -1.496373 -0.341231 -0.738249 18 6 0 -1.750046 0.775333 -1.558495 19 6 0 -3.018215 1.003354 -2.083637 20 6 0 -4.068698 0.122437 -1.808167 21 6 0 -3.834293 -0.992536 -1.002760 22 6 0 -2.563470 -1.220559 -0.478018 23 1 0 -2.388261 -2.091391 0.149760 24 1 0 -4.640872 -1.687161 -0.783115 25 1 0 -5.057299 0.303195 -2.221243 26 1 0 -3.188590 1.871059 -2.715796 27 1 0 -0.945353 1.464842 -1.796893 28 1 0 -0.109777 -1.592384 0.356389 29 1 0 0.838008 1.162084 -0.585561 30 1 0 2.557639 -1.159471 0.402063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347465 0.000000 3 C 2.484047 1.469943 0.000000 4 C 3.542969 2.483999 1.347511 0.000000 5 C 4.846100 3.875515 2.524320 1.467568 0.000000 6 C 5.909725 4.942706 3.750555 2.474122 1.406929 7 C 7.173389 6.241884 4.953848 3.766747 2.441327 8 C 7.543037 6.661101 5.243934 4.290986 2.824315 9 C 6.752512 5.920776 4.453805 3.800549 2.435970 10 C 5.395999 4.535968 3.066955 2.532721 1.408579 11 H 4.982460 4.216108 2.796909 2.772134 2.165016 12 H 7.343165 6.584704 5.123804 4.676791 3.415986 13 H 8.602115 7.739954 6.314292 5.377490 3.910875 14 H 8.019085 7.090126 5.882564 4.624618 3.420664 15 H 5.915262 4.950599 4.004710 2.662014 2.155596 16 H 3.750833 2.684949 2.092116 1.090728 2.164564 17 C 1.467697 2.524193 3.875552 4.846064 6.216355 18 C 2.532547 3.066516 4.535588 5.396469 6.847549 19 C 3.800561 4.453395 5.920456 6.752730 8.206363 20 C 4.291092 5.243518 6.660884 7.542560 8.951337 21 C 3.766989 4.953595 6.241915 7.172507 8.493744 22 C 2.474460 3.750505 4.942938 5.909034 7.185539 23 H 2.662522 4.004874 4.951122 5.914190 7.052068 24 H 4.625020 5.882420 7.090331 8.017847 9.279309 25 H 5.377602 6.313851 7.739691 8.601451 10.016495 26 H 4.676633 5.123177 6.584074 7.343416 8.810580 27 H 2.771497 2.796137 4.215234 4.983444 6.443123 28 H 1.090732 2.092193 2.685195 3.750822 4.840634 29 H 2.106987 1.090519 2.185362 2.846184 4.289792 30 H 2.846433 2.185420 1.090489 2.107026 2.781081 6 7 8 9 10 6 C 0.000000 7 C 1.393689 0.000000 8 C 2.416279 1.395215 0.000000 9 C 2.780310 2.411996 1.398420 0.000000 10 C 2.410899 2.788928 2.421708 1.391303 0.000000 11 H 3.401400 3.874924 3.399491 2.142596 1.086175 12 H 3.867279 3.398659 2.157725 1.086997 2.146944 13 H 3.402928 2.158592 1.086564 2.160302 3.405795 14 H 2.150831 1.086882 2.157059 3.400519 3.875783 15 H 1.087731 2.151016 3.399716 3.868038 3.397528 16 H 2.617439 4.009154 4.826461 4.598853 3.459003 17 C 7.186060 8.494477 8.951758 8.206208 6.847207 18 C 7.733405 9.097102 9.659807 8.979203 7.598531 19 C 9.041552 10.413962 11.016800 10.356522 8.979171 20 C 9.805625 11.148105 11.707060 11.016427 9.659302 21 C 9.396150 10.679427 11.147980 10.413364 9.096259 22 C 8.141652 9.396525 9.805752 9.041058 7.732610 23 H 8.030414 9.201412 9.515594 8.718572 7.476135 24 H 10.173852 11.416878 11.850070 11.106556 9.827777 25 H 10.840526 12.189226 12.775010 12.099287 10.742779 26 H 9.588638 10.975793 11.633929 11.015672 9.638001 27 H 7.295371 8.667873 9.263856 8.620509 7.243329 28 H 5.955395 7.110319 7.343144 6.481664 5.193537 29 H 5.195160 6.545457 7.101622 6.477236 5.114036 30 H 4.154962 5.162982 5.163438 4.140630 2.792125 11 12 13 14 15 11 H 0.000000 12 H 2.457694 0.000000 13 H 4.293617 2.488704 0.000000 14 H 4.961784 4.301740 2.490831 0.000000 15 H 4.303380 4.955008 4.298817 2.471312 0.000000 16 H 3.832481 5.560012 5.891508 4.672085 2.340375 17 C 6.442473 8.810461 10.017116 9.280350 7.052890 18 C 7.243194 9.637977 10.743348 9.828789 7.477223 19 C 8.620455 11.015710 12.099760 11.107280 8.719252 20 C 9.263305 11.633735 12.775241 11.850400 9.515593 21 C 8.666839 10.975441 12.189448 11.417216 9.201200 22 C 7.294194 9.588305 10.841002 10.174655 8.030693 23 H 7.013869 9.202558 10.511617 10.000910 8.014276 24 H 9.382932 11.630448 12.867403 12.149277 10.000171 25 H 10.349001 12.720086 13.843401 12.867300 10.511160 26 H 9.310128 11.702205 12.720294 11.630785 9.202994 27 H 6.933369 9.309956 10.349478 9.384076 7.015456 28 H 4.711221 6.981205 8.360286 7.994107 6.094773 29 H 4.900660 7.207104 8.185544 7.312618 5.036855 30 H 2.176893 4.610918 6.179025 6.179622 4.641077 16 17 18 19 20 16 H 0.000000 17 C 4.840511 0.000000 18 C 5.194590 1.408499 0.000000 19 C 6.482185 2.435976 1.391409 0.000000 20 C 7.342344 2.824281 2.421725 1.398361 0.000000 21 C 7.108676 2.441318 2.788958 2.412023 1.395274 22 C 5.954015 1.406994 2.410949 2.780395 2.416329 23 H 6.092614 2.155710 3.397581 3.868120 3.399762 24 H 7.991710 3.420732 3.875817 3.400477 2.157026 25 H 8.359178 3.910850 3.405887 2.160329 1.086572 26 H 6.982027 3.415921 2.146944 1.086998 2.157790 27 H 4.713663 2.164775 1.086180 2.142883 3.399627 28 H 4.162698 2.164779 3.458808 4.598978 4.826901 29 H 2.701913 2.780756 2.791810 4.140034 5.162498 30 H 3.061452 4.290087 5.113062 6.476624 7.101883 21 22 23 24 25 21 C 0.000000 22 C 1.393679 0.000000 23 H 2.150998 1.087727 0.000000 24 H 1.086884 2.150907 2.471419 0.000000 25 H 2.158556 3.402918 4.298775 2.490611 0.000000 26 H 3.398764 3.867367 4.955093 4.301779 2.488946 27 H 3.874962 3.401340 4.303282 4.961827 4.293902 28 H 4.009879 2.618224 2.341622 4.673144 5.891977 29 H 5.162058 4.154347 4.640539 6.178620 6.178009 30 H 6.546617 5.196540 5.039252 7.314483 8.185867 26 27 28 29 30 26 H 0.000000 27 H 2.457948 0.000000 28 H 5.559933 3.831637 0.000000 29 H 4.610210 2.177008 3.061480 0.000000 30 H 7.205852 4.898304 2.702704 3.053219 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2927274 0.1461309 0.1433928 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2085872780 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001292 -0.000335 0.002000 Rot= 1.000000 0.000023 0.000035 0.000021 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.105094729 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002623960 -0.003798622 -0.006341198 2 6 -0.001997787 0.007646715 0.006739962 3 6 -0.004800881 -0.007639438 0.005132541 4 6 0.004126034 0.003818368 -0.005542895 5 6 0.000022106 -0.000023176 0.000065596 6 6 -0.000016113 0.000022067 -0.000010466 7 6 0.000002765 0.000020445 -0.000000146 8 6 -0.000002338 -0.000010324 -0.000011384 9 6 0.000058807 0.000011074 -0.000001264 10 6 -0.000038327 0.000002943 -0.000037549 11 1 -0.000029837 0.000000785 -0.000007091 12 1 -0.000008217 -0.000005787 0.000011867 13 1 -0.000002928 0.000001348 0.000015483 14 1 0.000010605 -0.000013914 0.000010956 15 1 -0.000006814 -0.000006871 -0.000001335 16 1 -0.000016089 0.000005290 0.000016631 17 6 -0.000016916 -0.000057265 0.000018051 18 6 -0.000014976 0.000005796 -0.000005647 19 6 0.000062742 0.000034185 0.000000928 20 6 -0.000024266 -0.000003688 0.000054467 21 6 0.000002360 0.000015477 -0.000020855 22 6 0.000030867 0.000028167 0.000035673 23 1 0.000015583 -0.000000602 -0.000000292 24 1 0.000002142 -0.000007472 -0.000018018 25 1 0.000003672 -0.000003694 -0.000014463 26 1 -0.000014510 -0.000017902 -0.000017006 27 1 -0.000002403 0.000009128 0.000004603 28 1 -0.000002471 -0.000011837 -0.000003549 29 1 0.000038424 -0.000004490 -0.000031707 30 1 -0.000005194 -0.000016706 -0.000041892 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646715 RMS 0.001942321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008214779 RMS 0.000963333 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 21 out of 31 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= -3.36D-05 DEPred=-3.02D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 1.9424D+00 2.4608D-01 Trust test= 1.11D+00 RLast= 8.20D-02 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00143 0.00160 0.00986 0.01576 0.01634 Eigenvalues --- 0.01752 0.01755 0.01762 0.01764 0.01778 Eigenvalues --- 0.01886 0.02068 0.02085 0.02200 0.02210 Eigenvalues --- 0.02348 0.02380 0.02411 0.02557 0.02620 Eigenvalues --- 0.02652 0.02693 0.02741 0.02777 0.02851 Eigenvalues --- 0.03216 0.11928 0.12055 0.12886 0.13758 Eigenvalues --- 0.14328 0.15082 0.15591 0.15831 0.15958 Eigenvalues --- 0.15980 0.16001 0.16004 0.16032 0.16083 Eigenvalues --- 0.16881 0.18405 0.20560 0.21371 0.21766 Eigenvalues --- 0.21976 0.22010 0.22125 0.22368 0.23565 Eigenvalues --- 0.24852 0.25662 0.31930 0.32848 0.33643 Eigenvalues --- 0.34383 0.34791 0.34798 0.34808 0.34812 Eigenvalues --- 0.34814 0.34818 0.34824 0.34827 0.34829 Eigenvalues --- 0.34868 0.34995 0.35269 0.35559 0.36109 Eigenvalues --- 0.38293 0.38390 0.39776 0.40260 0.40960 Eigenvalues --- 0.41840 0.42167 0.43187 0.43639 0.44284 Eigenvalues --- 0.49382 0.60399 0.647801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.18059304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02567 -0.02567 Iteration 1 RMS(Cart)= 0.00165988 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54634 -0.00001 -0.00002 -0.00007 -0.00009 2.54625 R2 2.77355 -0.00005 0.00003 -0.00018 -0.00015 2.77340 R3 2.06119 0.00001 -0.00001 0.00004 0.00003 2.06122 R4 2.77779 0.00004 0.00005 0.00024 0.00029 2.77808 R5 2.06078 0.00001 0.00000 0.00001 0.00001 2.06079 R6 2.54643 -0.00005 -0.00003 -0.00013 -0.00016 2.54627 R7 2.06073 0.00002 0.00000 0.00005 0.00005 2.06078 R8 2.77330 0.00001 0.00002 0.00013 0.00015 2.77345 R9 2.06118 0.00001 -0.00001 0.00005 0.00004 2.06122 R10 2.65871 0.00000 -0.00001 -0.00001 -0.00002 2.65869 R11 2.66183 -0.00002 -0.00000 -0.00005 -0.00005 2.66178 R12 2.63369 0.00002 0.00000 0.00005 0.00006 2.63375 R13 2.05551 -0.00000 -0.00000 -0.00001 -0.00001 2.05551 R14 2.63657 0.00001 0.00000 0.00003 0.00003 2.63661 R15 2.05391 0.00000 -0.00000 0.00001 0.00001 2.05392 R16 2.64263 0.00001 -0.00000 0.00001 0.00000 2.64264 R17 2.05331 0.00001 0.00000 0.00002 0.00002 2.05333 R18 2.62918 0.00004 -0.00000 0.00011 0.00011 2.62929 R19 2.05413 -0.00000 -0.00000 -0.00000 -0.00001 2.05412 R20 2.05257 0.00001 0.00000 0.00002 0.00002 2.05259 R21 2.66168 0.00001 -0.00000 0.00006 0.00006 2.66173 R22 2.65883 -0.00005 -0.00000 -0.00017 -0.00017 2.65866 R23 2.62938 -0.00003 0.00000 -0.00009 -0.00009 2.62929 R24 2.05258 0.00000 0.00000 -0.00000 -0.00000 2.05258 R25 2.64252 0.00002 0.00000 0.00007 0.00007 2.64259 R26 2.05413 -0.00000 -0.00000 -0.00001 -0.00001 2.05412 R27 2.63669 -0.00001 -0.00000 -0.00006 -0.00006 2.63663 R28 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 R29 2.63367 0.00001 0.00000 0.00004 0.00005 2.63372 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05551 0.00000 0.00000 0.00001 0.00001 2.05551 A1 2.22335 -0.00002 -0.00001 0.00013 0.00011 2.22347 A2 2.05638 0.00001 0.00000 -0.00003 -0.00003 2.05635 A3 2.00345 0.00000 0.00001 -0.00009 -0.00008 2.00337 A4 2.15780 0.00022 0.00002 0.00007 0.00009 2.15789 A5 2.08072 0.00061 0.00008 0.00028 0.00035 2.08108 A6 2.03168 -0.00023 0.00001 -0.00023 -0.00023 2.03145 A7 2.15767 0.00022 0.00001 0.00024 0.00024 2.15791 A8 2.03181 -0.00024 0.00002 -0.00037 -0.00034 2.03146 A9 2.08076 0.00062 0.00008 0.00021 0.00028 2.08104 A10 2.22368 -0.00004 -0.00002 -0.00017 -0.00018 2.22349 A11 2.05620 0.00002 0.00002 0.00008 0.00009 2.05629 A12 2.00331 0.00002 -0.00000 0.00009 0.00009 2.00340 A13 2.07308 0.00003 0.00001 0.00015 0.00016 2.07324 A14 2.15401 -0.00007 -0.00002 -0.00029 -0.00031 2.15370 A15 2.05610 0.00003 0.00001 0.00014 0.00015 2.05625 A16 2.11735 -0.00002 -0.00001 -0.00011 -0.00011 2.11724 A17 2.07699 0.00000 0.00000 0.00001 0.00001 2.07700 A18 2.08884 0.00002 0.00001 0.00010 0.00010 2.08894 A19 2.09586 -0.00000 -0.00000 0.00001 0.00001 2.09586 A20 2.08968 0.00002 0.00001 0.00013 0.00015 2.08983 A21 2.09765 -0.00002 -0.00001 -0.00015 -0.00015 2.09749 A22 2.08390 0.00001 0.00001 0.00006 0.00007 2.08397 A23 2.10061 -0.00002 -0.00000 -0.00012 -0.00013 2.10048 A24 2.09867 0.00000 -0.00000 0.00006 0.00006 2.09873 A25 2.10265 -0.00001 -0.00001 -0.00006 -0.00007 2.10258 A26 2.09385 0.00000 -0.00001 0.00003 0.00002 2.09387 A27 2.08668 0.00001 0.00001 0.00003 0.00005 2.08672 A28 2.11049 -0.00001 -0.00000 -0.00004 -0.00004 2.11044 A29 2.09193 -0.00002 -0.00001 -0.00015 -0.00016 2.09176 A30 2.08070 0.00003 0.00002 0.00019 0.00021 2.08091 A31 2.15369 -0.00002 -0.00002 -0.00000 -0.00002 2.15367 A32 2.07331 -0.00001 0.00001 -0.00008 -0.00007 2.07325 A33 2.05618 0.00003 0.00001 0.00008 0.00009 2.05627 A34 2.11047 -0.00000 -0.00000 -0.00001 -0.00001 2.11045 A35 2.09165 0.00001 -0.00001 0.00006 0.00006 2.09171 A36 2.08101 -0.00000 0.00001 -0.00005 -0.00005 2.08096 A37 2.10261 -0.00001 -0.00000 -0.00005 -0.00006 2.10256 A38 2.08652 0.00003 0.00001 0.00017 0.00018 2.08670 A39 2.09404 -0.00001 -0.00001 -0.00011 -0.00012 2.09392 A40 2.08394 0.00001 0.00001 0.00002 0.00003 2.08397 A41 2.09879 -0.00001 -0.00000 -0.00005 -0.00005 2.09874 A42 2.10045 0.00000 -0.00000 0.00002 0.00002 2.10047 A43 2.09587 0.00000 -0.00000 0.00002 0.00002 2.09588 A44 2.09750 -0.00001 -0.00001 -0.00002 -0.00003 2.09748 A45 2.08982 0.00000 0.00001 -0.00000 0.00001 2.08983 A46 2.11727 -0.00002 -0.00000 -0.00006 -0.00006 2.11720 A47 2.07708 -0.00001 -0.00001 -0.00004 -0.00005 2.07703 A48 2.08883 0.00002 0.00001 0.00011 0.00012 2.08895 D1 3.04960 0.00204 0.00037 -0.00037 -0.00000 3.04959 D2 0.08684 -0.00207 -0.00032 -0.00114 -0.00145 0.08538 D3 -0.09422 0.00204 0.00046 -0.00047 -0.00001 -0.09423 D4 -3.05698 -0.00207 -0.00022 -0.00124 -0.00146 -3.05844 D5 0.13081 -0.00000 0.00033 -0.00358 -0.00325 0.12755 D6 -3.00883 0.00000 0.00030 -0.00343 -0.00313 -3.01196 D7 -3.00862 -0.00001 0.00023 -0.00348 -0.00325 -3.01187 D8 0.13493 -0.00000 0.00021 -0.00333 -0.00312 0.13180 D9 -2.09439 -0.00821 -0.00000 0.00000 -0.00000 -2.09440 D10 0.87319 -0.00414 0.00068 0.00056 0.00125 0.87444 D11 0.87298 -0.00414 0.00067 0.00079 0.00146 0.87445 D12 -2.44262 -0.00006 0.00136 0.00136 0.00271 -2.43990 D13 3.04937 0.00205 0.00042 -0.00016 0.00026 3.04963 D14 -0.09529 0.00206 0.00048 0.00082 0.00130 -0.09399 D15 0.08638 -0.00206 -0.00028 -0.00069 -0.00096 0.08542 D16 -3.05828 -0.00204 -0.00022 0.00030 0.00008 -3.05820 D17 -3.01288 0.00001 0.00028 0.00094 0.00123 -3.01165 D18 0.12646 0.00001 0.00031 0.00117 0.00148 0.12793 D19 0.13171 -0.00001 0.00022 -0.00001 0.00021 0.13191 D20 -3.01215 -0.00001 0.00025 0.00021 0.00046 -3.01169 D21 3.13075 0.00000 0.00003 0.00001 0.00004 3.13079 D22 -0.00655 0.00001 0.00001 0.00041 0.00042 -0.00613 D23 -0.00871 -0.00000 0.00000 -0.00020 -0.00020 -0.00891 D24 3.13718 0.00000 -0.00002 0.00020 0.00018 3.13736 D25 -3.13124 -0.00001 -0.00000 -0.00027 -0.00028 -3.13152 D26 0.02273 -0.00001 0.00001 -0.00049 -0.00048 0.02225 D27 0.00811 -0.00000 0.00002 -0.00005 -0.00003 0.00808 D28 -3.12110 -0.00001 0.00004 -0.00027 -0.00023 -3.12133 D29 0.00372 0.00000 -0.00002 0.00022 0.00020 0.00392 D30 -3.13982 0.00001 -0.00002 0.00053 0.00051 -3.13930 D31 3.14099 -0.00000 0.00000 -0.00018 -0.00018 3.14081 D32 -0.00255 0.00000 0.00000 0.00013 0.00013 -0.00242 D33 0.00210 0.00000 0.00001 0.00002 0.00003 0.00213 D34 3.13869 0.00001 -0.00002 0.00042 0.00040 3.13909 D35 -3.13754 -0.00000 0.00001 -0.00029 -0.00029 -3.13783 D36 -0.00095 0.00000 -0.00002 0.00010 0.00008 -0.00086 D37 -0.00267 -0.00001 0.00002 -0.00027 -0.00025 -0.00292 D38 3.13326 0.00001 -0.00004 0.00054 0.00051 3.13377 D39 -3.13927 -0.00001 0.00004 -0.00067 -0.00062 -3.13989 D40 -0.00334 0.00000 -0.00001 0.00015 0.00014 -0.00320 D41 -0.00256 0.00001 -0.00003 0.00029 0.00026 -0.00231 D42 3.12673 0.00001 -0.00005 0.00050 0.00045 3.12718 D43 -3.13852 -0.00001 0.00002 -0.00052 -0.00050 -3.13902 D44 -0.00923 -0.00000 0.00001 -0.00031 -0.00030 -0.00953 D45 -3.13105 -0.00000 0.00002 -0.00042 -0.00040 -3.13145 D46 0.02299 -0.00000 0.00001 -0.00061 -0.00061 0.02239 D47 0.00860 -0.00001 0.00004 -0.00056 -0.00052 0.00808 D48 -3.12053 -0.00000 0.00003 -0.00076 -0.00073 -3.12126 D49 3.13030 0.00001 -0.00002 0.00057 0.00055 3.13085 D50 -0.00614 -0.00001 0.00002 -0.00025 -0.00023 -0.00637 D51 -0.00945 0.00001 -0.00004 0.00071 0.00067 -0.00878 D52 3.13730 -0.00000 0.00000 -0.00011 -0.00011 3.13719 D53 -0.00266 0.00000 -0.00003 0.00029 0.00026 -0.00239 D54 -3.13937 0.00001 -0.00005 0.00070 0.00065 -3.13872 D55 3.12656 0.00000 -0.00002 0.00049 0.00047 3.12703 D56 -0.01016 0.00001 -0.00004 0.00090 0.00086 -0.00930 D57 -0.00275 -0.00001 0.00001 -0.00014 -0.00012 -0.00288 D58 -3.14012 0.00001 -0.00004 0.00070 0.00066 -3.13946 D59 3.13394 -0.00001 0.00003 -0.00055 -0.00051 3.13343 D60 -0.00342 0.00000 -0.00002 0.00029 0.00027 -0.00316 D61 0.00195 0.00001 -0.00001 0.00027 0.00026 0.00221 D62 -3.13821 0.00002 -0.00005 0.00077 0.00072 -3.13749 D63 3.13931 -0.00001 0.00004 -0.00056 -0.00052 3.13879 D64 -0.00085 -0.00000 0.00000 -0.00007 -0.00006 -0.00091 D65 0.00429 -0.00001 0.00003 -0.00057 -0.00055 0.00375 D66 3.14070 0.00000 -0.00002 0.00025 0.00024 3.14093 D67 -3.13873 -0.00002 0.00006 -0.00106 -0.00100 -3.13973 D68 -0.00232 -0.00000 0.00002 -0.00024 -0.00022 -0.00254 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007220 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-3.331766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185340 -0.626745 -0.144093 2 6 0 0.908829 0.159426 -0.160193 3 6 0 2.151551 -0.159741 0.557414 4 6 0 2.684820 0.626646 1.512810 5 6 0 3.854281 0.340971 2.352293 6 6 0 4.163569 1.221104 3.405446 7 6 0 5.254137 0.993522 4.242892 8 6 0 6.068098 -0.122034 4.043703 9 6 0 5.780153 -1.003962 2.997340 10 6 0 4.690644 -0.776378 2.162442 11 1 0 4.493488 -1.467014 1.347612 12 1 0 6.412453 -1.872010 2.829272 13 1 0 6.920794 -0.302371 4.692573 14 1 0 5.468426 1.689071 5.050116 15 1 0 3.532848 2.092442 3.567037 16 1 0 2.211701 1.591314 1.700721 17 6 0 -1.496979 -0.340985 -0.737262 18 6 0 -1.750544 0.776395 -1.556481 19 6 0 -3.018272 1.004159 -2.082670 20 6 0 -4.068496 0.122300 -1.809031 21 6 0 -3.834185 -0.993333 -1.004568 22 6 0 -2.563772 -1.221006 -0.478618 23 1 0 -2.388468 -2.092471 0.148262 24 1 0 -4.640414 -1.688996 -0.786935 25 1 0 -5.056642 0.302531 -2.223434 26 1 0 -3.188616 1.872101 -2.714505 27 1 0 -0.946151 1.466869 -1.793092 28 1 0 -0.111710 -1.591360 0.359723 29 1 0 0.839474 1.160069 -0.588151 30 1 0 2.556663 -1.160512 0.403881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347416 0.000000 3 C 2.484203 1.470097 0.000000 4 C 3.543181 2.484226 1.347428 0.000000 5 C 4.846334 3.875723 2.524202 1.467645 0.000000 6 C 5.909888 4.943103 3.750498 2.474297 1.406920 7 C 7.173480 6.242162 4.953666 3.766874 2.441267 8 C 7.543066 6.661082 5.243565 4.290980 2.824221 9 C 6.752629 5.920582 4.453392 3.800500 2.435963 10 C 5.396083 4.535691 3.066489 2.532554 1.408551 11 H 4.982235 4.215278 2.796077 2.771639 2.164898 12 H 7.343191 6.584338 5.123328 4.676708 3.415997 13 H 8.602075 7.739917 6.313918 5.377494 3.910793 14 H 8.019219 7.090632 5.882529 4.624905 3.420685 15 H 5.915351 4.951189 4.004765 2.662247 2.155591 16 H 3.750856 2.685289 2.092119 1.090750 2.164711 17 C 1.467619 2.524149 3.875668 4.846295 6.216622 18 C 2.532490 3.066355 4.535553 5.395871 6.847055 19 C 3.800451 4.453269 5.920453 6.752425 8.206137 20 C 4.290920 5.243454 6.660976 7.542962 8.951806 21 C 3.766813 4.953585 6.242091 7.173490 8.494786 22 C 2.474266 3.750459 4.943067 5.909933 7.186461 23 H 2.662254 4.004791 4.951224 5.915559 7.053460 24 H 4.624858 5.882480 7.090605 8.019356 9.280914 25 H 5.377434 6.313817 7.739823 8.602023 10.017150 26 H 4.676635 5.123165 6.584164 7.342929 8.810176 27 H 2.771506 2.795839 4.215031 4.981858 6.441739 28 H 1.090750 2.092143 2.685324 3.750965 4.840797 29 H 2.107163 1.090525 2.185351 2.846731 4.290244 30 H 2.846710 2.185354 1.090518 2.107150 2.781110 6 7 8 9 10 6 C 0.000000 7 C 1.393718 0.000000 8 C 2.416324 1.395232 0.000000 9 C 2.780435 2.412061 1.398423 0.000000 10 C 2.410975 2.788968 2.421711 1.391359 0.000000 11 H 3.401398 3.874980 3.399599 2.142785 1.086185 12 H 3.867403 3.398719 2.157739 1.086994 2.147020 13 H 3.402935 2.158540 1.086575 2.160349 3.405850 14 H 2.150950 1.086885 2.156983 3.400514 3.875828 15 H 1.087727 2.151103 3.399795 3.868159 3.397574 16 H 2.617811 4.009540 4.826689 4.598971 3.458946 17 C 7.186372 8.494729 8.951868 8.206305 6.847228 18 C 7.732736 9.096452 9.659213 8.978772 7.598052 19 C 9.041311 10.413722 11.016481 10.356221 8.978790 20 C 9.806377 11.148825 11.707465 11.016604 9.659336 21 C 9.397661 10.680873 11.148965 10.413975 9.096689 22 C 8.142908 9.397685 9.806543 9.041597 7.733010 23 H 8.032323 9.203193 9.516858 8.719430 7.476821 24 H 10.176191 11.419160 11.851694 11.107575 9.828548 25 H 10.841603 12.190284 12.775645 12.099568 10.742883 26 H 9.588129 10.975307 11.633430 11.015250 9.637520 27 H 7.293451 8.666068 9.262422 8.619536 7.242365 28 H 5.955198 7.110058 7.343068 6.481983 5.193900 29 H 5.196359 6.546447 7.101856 6.476811 5.113423 30 H 4.154952 5.162774 5.163033 4.140220 2.791769 11 12 13 14 15 11 H 0.000000 12 H 2.458000 0.000000 13 H 4.293829 2.488788 0.000000 14 H 4.961846 4.301702 2.490593 0.000000 15 H 4.303302 4.955129 4.298853 2.471577 0.000000 16 H 3.832050 5.560086 5.891755 4.672715 2.340875 17 C 6.442075 8.810409 10.017160 9.280719 7.053206 18 C 7.242553 9.637603 10.742742 9.828206 7.476406 19 C 8.619748 11.015356 12.099419 11.107195 8.718986 20 C 9.262715 11.633633 12.775590 11.851395 9.516512 21 C 8.666445 10.975609 12.190341 11.418979 9.202976 22 C 7.293871 9.588459 10.841683 10.176033 8.032125 23 H 7.013627 9.202859 10.512734 10.002951 8.016452 24 H 9.382630 11.630834 12.868926 12.152002 10.002928 25 H 10.348365 12.720008 13.843989 12.868725 10.512501 26 H 9.309415 11.701810 12.719799 11.630444 9.202413 27 H 6.932630 9.309318 10.348085 9.382199 7.013113 28 H 4.711606 6.981556 8.360095 7.993681 6.094265 29 H 4.899037 7.206273 8.185794 7.314171 5.038767 30 H 2.176204 4.610408 6.178586 6.179481 4.641142 16 17 18 19 20 16 H 0.000000 17 C 4.840645 0.000000 18 C 5.193538 1.408529 0.000000 19 C 6.481620 2.435953 1.391360 0.000000 20 C 7.342835 2.824186 2.421678 1.398401 0.000000 21 C 7.109973 2.441218 2.788926 2.412051 1.395242 22 C 5.955148 1.406905 2.410962 2.780452 2.416334 23 H 6.094419 2.155599 3.397570 3.868181 3.399809 24 H 7.993769 3.420641 3.875784 3.400494 2.156980 25 H 8.359949 3.910758 3.405827 2.160336 1.086575 26 H 6.981152 3.415974 2.147008 1.086994 2.157747 27 H 4.711076 2.164838 1.086180 2.142811 3.399583 28 H 4.162442 2.164667 3.458884 4.598924 4.826623 29 H 2.703315 2.781081 2.791606 4.140060 5.162915 30 H 3.061590 4.290203 5.113380 6.476776 7.101783 21 22 23 24 25 21 C 0.000000 22 C 1.393704 0.000000 23 H 2.151097 1.087731 0.000000 24 H 1.086884 2.150934 2.471568 0.000000 25 H 2.158541 3.402933 4.298852 2.490573 0.000000 26 H 3.398728 3.867419 4.955148 4.301703 2.488819 27 H 3.874933 3.401354 4.303258 4.961796 4.293835 28 H 4.009458 2.617744 2.340824 4.672635 5.891679 29 H 5.162716 4.154949 4.641221 6.179471 6.178488 30 H 6.546344 5.196278 5.038671 7.314045 8.185700 26 27 28 29 30 26 H 0.000000 27 H 2.458021 0.000000 28 H 5.560017 3.831927 0.000000 29 H 4.610193 2.175882 3.061630 0.000000 30 H 7.206199 4.898930 2.703293 3.052533 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2934871 0.1461286 0.1433781 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.2064496355 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000091 0.000121 0.000239 Rot= 1.000000 -0.000021 -0.000022 -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) = -618.105095021 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002644596 -0.003816593 -0.006268229 2 6 -0.001875621 0.007665052 0.006707607 3 6 -0.004855055 -0.007656864 0.004988644 4 6 0.004099918 0.003798322 -0.005418092 5 6 0.000010760 0.000004129 -0.000001347 6 6 -0.000004108 -0.000002871 0.000005987 7 6 -0.000008386 0.000004941 -0.000005339 8 6 -0.000007590 -0.000006895 -0.000002704 9 6 -0.000007720 -0.000006650 0.000007256 10 6 0.000003392 0.000000824 0.000000405 11 1 -0.000000104 0.000002757 0.000000410 12 1 0.000003952 0.000004147 -0.000001876 13 1 0.000002975 0.000002694 -0.000003346 14 1 0.000003602 -0.000000266 -0.000002411 15 1 0.000000854 0.000000439 -0.000002709 16 1 0.000003902 0.000000648 -0.000002172 17 6 -0.000003608 0.000011812 0.000004342 18 6 -0.000007600 0.000004793 -0.000004537 19 6 0.000020447 0.000006015 -0.000003618 20 6 -0.000004472 -0.000018802 -0.000005257 21 6 -0.000003110 -0.000002973 -0.000007015 22 6 -0.000004888 -0.000010646 -0.000008845 23 1 0.000000998 0.000003637 0.000002334 24 1 -0.000004253 0.000005831 0.000005950 25 1 -0.000001274 0.000004487 0.000005627 26 1 -0.000005754 0.000001286 0.000004434 27 1 -0.000000661 -0.000001355 -0.000003375 28 1 -0.000000788 0.000003326 0.000003726 29 1 0.000000707 0.000000963 0.000004374 30 1 -0.000001112 -0.000002188 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.007665052 RMS 0.001931592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008175220 RMS 0.000958638 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 21 out of 31 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= -2.92D-07 DEPred=-3.33D-07 R= 8.78D-01 Trust test= 8.78D-01 RLast= 8.54D-03 DXMaxT set to 1.15D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00143 0.00161 0.00970 0.01576 0.01634 Eigenvalues --- 0.01753 0.01756 0.01761 0.01764 0.01797 Eigenvalues --- 0.01957 0.02083 0.02125 0.02209 0.02302 Eigenvalues --- 0.02349 0.02411 0.02426 0.02560 0.02639 Eigenvalues --- 0.02653 0.02697 0.02745 0.02769 0.02853 Eigenvalues --- 0.03215 0.11903 0.12048 0.12869 0.13737 Eigenvalues --- 0.14284 0.15010 0.15557 0.15821 0.15855 Eigenvalues --- 0.15977 0.16001 0.16006 0.16027 0.16078 Eigenvalues --- 0.16868 0.18264 0.20500 0.21358 0.21634 Eigenvalues --- 0.21961 0.22013 0.22144 0.22346 0.23555 Eigenvalues --- 0.24878 0.25596 0.31917 0.33118 0.33648 Eigenvalues --- 0.34417 0.34787 0.34801 0.34807 0.34812 Eigenvalues --- 0.34815 0.34819 0.34824 0.34826 0.34830 Eigenvalues --- 0.34868 0.34990 0.35268 0.35603 0.36196 Eigenvalues --- 0.38295 0.38391 0.39809 0.40262 0.41013 Eigenvalues --- 0.41828 0.42142 0.43138 0.43617 0.44444 Eigenvalues --- 0.49380 0.60402 0.646371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.62619640D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89454 0.11404 -0.00858 Iteration 1 RMS(Cart)= 0.00048470 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000050 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 2.54625 0.00001 0.00000 0.00001 0.00002 2.54626 R2 2.77340 0.00002 0.00003 0.00002 0.00004 2.77344 R3 2.06122 -0.00000 -0.00001 0.00000 -0.00000 2.06122 R4 2.77808 -0.00001 -0.00001 -0.00002 -0.00004 2.77804 R5 2.06079 -0.00000 -0.00000 0.00001 0.00000 2.06080 R6 2.54627 -0.00001 0.00001 -0.00001 -0.00000 2.54627 R7 2.06078 0.00000 -0.00001 0.00001 0.00000 2.06079 R8 2.77345 -0.00001 -0.00001 -0.00000 -0.00001 2.77344 R9 2.06122 -0.00000 -0.00001 0.00000 -0.00000 2.06121 R10 2.65869 -0.00001 -0.00000 -0.00001 -0.00001 2.65868 R11 2.66178 -0.00000 0.00000 -0.00001 -0.00000 2.66177 R12 2.63375 -0.00001 -0.00001 -0.00001 -0.00002 2.63373 R13 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R14 2.63661 0.00000 -0.00000 0.00001 0.00000 2.63661 R15 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R16 2.64264 -0.00001 -0.00000 -0.00001 -0.00001 2.64262 R17 2.05333 -0.00000 -0.00000 0.00000 0.00000 2.05333 R18 2.62929 -0.00001 -0.00001 -0.00000 -0.00001 2.62927 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05259 -0.00000 -0.00000 -0.00000 -0.00001 2.05259 R21 2.66173 0.00001 -0.00001 0.00002 0.00001 2.66175 R22 2.65866 0.00001 0.00002 0.00000 0.00002 2.65869 R23 2.62929 -0.00000 0.00001 -0.00002 -0.00001 2.62928 R24 2.05258 -0.00000 0.00000 0.00000 0.00000 2.05258 R25 2.64259 0.00001 -0.00001 0.00003 0.00003 2.64262 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63663 -0.00001 0.00001 -0.00002 -0.00001 2.63662 R28 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 R29 2.63372 0.00000 -0.00000 0.00001 0.00000 2.63372 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 2.22347 0.00001 -0.00002 0.00000 -0.00001 2.22345 A2 2.05635 -0.00000 0.00000 0.00000 0.00001 2.05635 A3 2.00337 -0.00000 0.00001 -0.00001 0.00001 2.00338 A4 2.15789 0.00019 -0.00000 0.00007 0.00006 2.15796 A5 2.08108 0.00059 -0.00001 -0.00001 -0.00002 2.08105 A6 2.03145 -0.00019 0.00003 -0.00007 -0.00004 2.03141 A7 2.15791 0.00018 -0.00002 0.00000 -0.00002 2.15789 A8 2.03146 -0.00018 0.00004 -0.00004 0.00001 2.03147 A9 2.08104 0.00060 -0.00000 0.00001 0.00001 2.08105 A10 2.22349 -0.00000 0.00001 -0.00003 -0.00001 2.22348 A11 2.05629 0.00000 -0.00000 0.00002 0.00001 2.05630 A12 2.00340 -0.00000 -0.00001 0.00001 -0.00000 2.00340 A13 2.07324 -0.00000 -0.00001 0.00000 -0.00001 2.07323 A14 2.15370 -0.00000 0.00003 -0.00004 -0.00002 2.15368 A15 2.05625 0.00001 -0.00001 0.00004 0.00003 2.05627 A16 2.11724 -0.00001 0.00001 -0.00003 -0.00002 2.11722 A17 2.07700 0.00000 -0.00000 0.00000 0.00000 2.07700 A18 2.08894 0.00000 -0.00001 0.00003 0.00002 2.08896 A19 2.09586 -0.00000 -0.00000 0.00000 -0.00000 2.09586 A20 2.08983 0.00000 -0.00001 0.00003 0.00002 2.08985 A21 2.09749 -0.00000 0.00001 -0.00003 -0.00002 2.09747 A22 2.08397 0.00000 -0.00000 0.00002 0.00002 2.08399 A23 2.10048 -0.00000 0.00001 -0.00002 -0.00001 2.10047 A24 2.09873 -0.00000 -0.00001 -0.00000 -0.00001 2.09872 A25 2.10258 -0.00000 0.00000 -0.00002 -0.00002 2.10256 A26 2.09387 0.00000 -0.00000 -0.00000 -0.00001 2.09387 A27 2.08672 0.00000 -0.00000 0.00002 0.00002 2.08675 A28 2.11044 -0.00000 0.00000 -0.00001 -0.00000 2.11044 A29 2.09176 -0.00000 0.00001 -0.00003 -0.00002 2.09175 A30 2.08091 0.00000 -0.00002 0.00004 0.00002 2.08094 A31 2.15367 0.00001 -0.00000 0.00001 0.00001 2.15368 A32 2.07325 -0.00000 0.00001 -0.00002 -0.00001 2.07324 A33 2.05627 -0.00000 -0.00001 0.00001 -0.00000 2.05627 A34 2.11045 -0.00000 0.00000 -0.00001 -0.00001 2.11045 A35 2.09171 0.00000 -0.00001 0.00001 0.00000 2.09171 A36 2.08096 -0.00000 0.00001 -0.00000 0.00000 2.08096 A37 2.10256 0.00000 0.00000 -0.00000 0.00000 2.10256 A38 2.08670 0.00000 -0.00001 0.00004 0.00003 2.08673 A39 2.09392 -0.00001 0.00001 -0.00004 -0.00003 2.09388 A40 2.08397 0.00000 -0.00000 0.00001 0.00001 2.08398 A41 2.09874 -0.00000 0.00000 -0.00001 -0.00001 2.09873 A42 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A43 2.09588 -0.00000 -0.00000 -0.00001 -0.00001 2.09587 A44 2.09748 -0.00000 -0.00000 -0.00001 -0.00001 2.09747 A45 2.08983 0.00000 0.00000 0.00002 0.00002 2.08985 A46 2.11720 0.00000 0.00001 0.00000 0.00001 2.11721 A47 2.07703 -0.00000 0.00000 -0.00002 -0.00002 2.07701 A48 2.08895 0.00000 -0.00001 0.00002 0.00001 2.08896 D1 3.04959 0.00204 0.00012 -0.00010 0.00002 3.04961 D2 0.08538 -0.00204 0.00005 -0.00000 0.00005 0.08543 D3 -0.09423 0.00204 0.00016 -0.00000 0.00015 -0.09408 D4 -3.05844 -0.00204 0.00008 0.00010 0.00018 -3.05826 D5 0.12755 0.00000 0.00045 -0.00003 0.00042 0.12797 D6 -3.01196 0.00000 0.00043 -0.00004 0.00039 -3.01157 D7 -3.01187 -0.00000 0.00042 -0.00013 0.00029 -3.01158 D8 0.13180 -0.00000 0.00040 -0.00014 0.00026 0.13207 D9 -2.09440 -0.00818 0.00000 0.00000 0.00000 -2.09440 D10 0.87444 -0.00413 0.00010 -0.00012 -0.00002 0.87442 D11 0.87445 -0.00413 0.00007 -0.00010 -0.00003 0.87442 D12 -2.43990 -0.00009 0.00017 -0.00022 -0.00005 -2.43995 D13 3.04963 0.00204 0.00011 -0.00001 0.00010 3.04973 D14 -0.09399 0.00204 0.00002 -0.00003 -0.00001 -0.09400 D15 0.08542 -0.00204 0.00001 0.00012 0.00013 0.08555 D16 -3.05820 -0.00204 -0.00008 0.00010 0.00002 -3.05818 D17 -3.01165 -0.00000 -0.00003 0.00037 0.00034 -3.01131 D18 0.12793 -0.00000 -0.00005 0.00040 0.00035 0.12828 D19 0.13191 0.00000 0.00005 0.00039 0.00045 0.13236 D20 -3.01169 0.00000 0.00004 0.00042 0.00046 -3.01123 D21 3.13079 0.00000 0.00001 0.00005 0.00006 3.13085 D22 -0.00613 -0.00000 -0.00004 -0.00002 -0.00006 -0.00619 D23 -0.00891 0.00000 0.00002 0.00002 0.00005 -0.00886 D24 3.13736 -0.00000 -0.00003 -0.00005 -0.00008 3.13728 D25 -3.13152 0.00000 0.00003 -0.00001 0.00002 -3.13150 D26 0.02225 0.00000 0.00005 0.00004 0.00009 0.02234 D27 0.00808 0.00000 0.00001 0.00002 0.00003 0.00812 D28 -3.12133 0.00000 0.00004 0.00007 0.00010 -3.12122 D29 0.00392 -0.00000 -0.00003 -0.00006 -0.00008 0.00384 D30 -3.13930 -0.00000 -0.00006 -0.00010 -0.00016 -3.13947 D31 3.14081 0.00000 0.00002 0.00002 0.00004 3.14085 D32 -0.00242 -0.00000 -0.00001 -0.00002 -0.00004 -0.00246 D33 0.00213 0.00000 -0.00000 0.00004 0.00004 0.00216 D34 3.13909 -0.00000 -0.00005 -0.00010 -0.00015 3.13895 D35 -3.13783 0.00000 0.00003 0.00008 0.00012 -3.13771 D36 -0.00086 -0.00000 -0.00001 -0.00005 -0.00007 -0.00093 D37 -0.00292 0.00000 0.00003 0.00001 0.00004 -0.00288 D38 3.13377 -0.00000 -0.00007 -0.00013 -0.00019 3.13357 D39 -3.13989 0.00001 0.00008 0.00014 0.00022 -3.13967 D40 -0.00320 -0.00000 -0.00002 0.00001 -0.00001 -0.00321 D41 -0.00231 -0.00000 -0.00004 -0.00004 -0.00008 -0.00239 D42 3.12718 -0.00000 -0.00006 -0.00008 -0.00015 3.12703 D43 -3.13902 0.00000 0.00006 0.00010 0.00016 -3.13886 D44 -0.00953 0.00000 0.00003 0.00005 0.00009 -0.00944 D45 -3.13145 0.00000 0.00005 0.00004 0.00009 -3.13136 D46 0.02239 0.00000 0.00007 0.00003 0.00009 0.02248 D47 0.00808 0.00000 0.00007 0.00005 0.00012 0.00820 D48 -3.12126 0.00000 0.00009 0.00003 0.00012 -3.12114 D49 3.13085 -0.00000 -0.00006 -0.00005 -0.00011 3.13074 D50 -0.00637 0.00000 0.00003 0.00007 0.00010 -0.00626 D51 -0.00878 -0.00000 -0.00008 -0.00005 -0.00014 -0.00892 D52 3.13719 0.00000 0.00001 0.00006 0.00008 3.13726 D53 -0.00239 -0.00000 -0.00004 -0.00001 -0.00004 -0.00244 D54 -3.13872 -0.00000 -0.00009 -0.00011 -0.00019 -3.13891 D55 3.12703 0.00000 -0.00006 0.00001 -0.00005 3.12698 D56 -0.00930 -0.00000 -0.00010 -0.00009 -0.00020 -0.00950 D57 -0.00288 0.00000 0.00002 -0.00003 -0.00001 -0.00289 D58 -3.13946 -0.00001 -0.00008 -0.00017 -0.00025 -3.13971 D59 3.13343 0.00000 0.00007 0.00007 0.00014 3.13357 D60 -0.00316 -0.00000 -0.00003 -0.00007 -0.00010 -0.00326 D61 0.00221 -0.00000 -0.00003 0.00002 -0.00001 0.00220 D62 -3.13749 -0.00001 -0.00009 -0.00014 -0.00024 -3.13772 D63 3.13879 0.00001 0.00007 0.00016 0.00023 3.13902 D64 -0.00091 0.00000 0.00001 -0.00001 0.00000 -0.00091 D65 0.00375 0.00000 0.00007 0.00002 0.00008 0.00383 D66 3.14093 -0.00000 -0.00003 -0.00010 -0.00013 3.14081 D67 -3.13973 0.00001 0.00013 0.00018 0.00031 -3.13942 D68 -0.00254 0.00000 0.00003 0.00007 0.00010 -0.00244 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-1.307913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3474 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4676 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4701 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3474 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4676 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0907 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4069 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4086 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3984 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3914 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4085 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4069 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3914 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3984 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3937 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.3952 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.82 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7847 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6382 -DE/DX = 0.0002 ! ! A5 A(1,2,29) 119.2368 -DE/DX = 0.0006 ! ! A6 A(3,2,29) 116.3935 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.6392 -DE/DX = 0.0002 ! ! A8 A(2,3,30) 116.3942 -DE/DX = -0.0002 ! ! A9 A(4,3,30) 119.2351 -DE/DX = 0.0006 ! ! A10 A(3,4,5) 127.3968 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.8167 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7864 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7879 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3978 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8142 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3088 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0031 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6875 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0841 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7384 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1775 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4025 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3487 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2482 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4689 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.97 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5605 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9195 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8492 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2276 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.396 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7882 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8157 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9201 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8459 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2303 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4676 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5592 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9725 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4026 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2488 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.348 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0852 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1765 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7383 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3068 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0048 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6879 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 174.7287 -DE/DX = 0.002 ! ! D2 D(17,1,2,29) 4.892 -DE/DX = -0.002 ! ! D3 D(28,1,2,3) -5.3991 -DE/DX = 0.002 ! ! D4 D(28,1,2,29) -175.2359 -DE/DX = -0.002 ! ! D5 D(2,1,17,18) 7.3082 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -172.5728 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -172.5673 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 7.5518 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -120.0001 -DE/DX = -0.0082 ! ! D10 D(1,2,3,30) 50.1016 -DE/DX = -0.0041 ! ! D11 D(29,2,3,4) 50.102 -DE/DX = -0.0041 ! ! D12 D(29,2,3,30) -139.7962 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 174.7309 -DE/DX = 0.002 ! ! D14 D(2,3,4,16) -5.3851 -DE/DX = 0.002 ! ! D15 D(30,3,4,5) 4.8943 -DE/DX = -0.002 ! ! D16 D(30,3,4,16) -175.2217 -DE/DX = -0.002 ! ! D17 D(3,4,5,6) -172.5549 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 7.3301 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 7.5581 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -172.5569 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.3809 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.3512 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.5106 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.7574 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.4228 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.2751 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.4632 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.8389 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.2247 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8689 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9549 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1387 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.1219 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8567 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7842 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0494 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1674 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.5517 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9025 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.1834 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.1322 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.1741 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8525 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.5461 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.4189 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.2827 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.4632 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.8352 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.3845 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.3648 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.5031 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.7476 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.1372 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.8356 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.1655 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.5329 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.1649 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.878 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.5322 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.1808 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.1268 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7649 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8396 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0521 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.2146 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9623 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8932 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05896256 RMS(Int)= 0.01229722 Iteration 2 RMS(Cart)= 0.00351314 RMS(Int)= 0.01226436 Iteration 3 RMS(Cart)= 0.00003893 RMS(Int)= 0.01226435 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.01226435 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01226435 Iteration 1 RMS(Cart)= 0.03139951 RMS(Int)= 0.00616399 Iteration 2 RMS(Cart)= 0.01590648 RMS(Int)= 0.00688390 Iteration 3 RMS(Cart)= 0.00800716 RMS(Int)= 0.00770041 Iteration 4 RMS(Cart)= 0.00401704 RMS(Int)= 0.00818989 Iteration 5 RMS(Cart)= 0.00201173 RMS(Int)= 0.00845112 Iteration 6 RMS(Cart)= 0.00100657 RMS(Int)= 0.00858544 Iteration 7 RMS(Cart)= 0.00050341 RMS(Int)= 0.00865347 Iteration 8 RMS(Cart)= 0.00025171 RMS(Int)= 0.00868769 Iteration 9 RMS(Cart)= 0.00012584 RMS(Int)= 0.00870485 Iteration 10 RMS(Cart)= 0.00006291 RMS(Int)= 0.00871344 Iteration 11 RMS(Cart)= 0.00003145 RMS(Int)= 0.00871774 Iteration 12 RMS(Cart)= 0.00001572 RMS(Int)= 0.00871989 Iteration 13 RMS(Cart)= 0.00000786 RMS(Int)= 0.00872097 Iteration 14 RMS(Cart)= 0.00000393 RMS(Int)= 0.00872150 Iteration 15 RMS(Cart)= 0.00000196 RMS(Int)= 0.00872177 Iteration 16 RMS(Cart)= 0.00000098 RMS(Int)= 0.00872191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113085 -0.612983 -0.198642 2 6 0 0.997791 0.140234 -0.322145 3 6 0 2.247394 -0.140920 0.399452 4 6 0 2.695833 0.612574 1.423068 5 6 0 3.830103 0.327426 2.309844 6 6 0 4.045673 1.160121 3.423746 7 6 0 5.098931 0.929982 4.307149 8 6 0 5.968605 -0.140345 4.094558 9 6 0 5.774013 -0.974395 2.988538 10 6 0 4.721732 -0.744296 2.107682 11 1 0 4.597423 -1.396471 1.247600 12 1 0 6.450483 -1.806457 2.809940 13 1 0 6.792627 -0.322266 4.779184 14 1 0 5.240680 1.588298 5.160717 15 1 0 3.371118 1.996017 3.596027 16 1 0 2.173465 1.546535 1.635002 17 6 0 -1.448079 -0.327588 -0.737715 18 6 0 -1.718538 0.744265 -1.610870 19 6 0 -3.007452 0.974707 -2.081779 20 6 0 -4.062784 0.140828 -1.697464 21 6 0 -3.812315 -0.929681 -0.838156 22 6 0 -2.520718 -1.160138 -0.367650 23 1 0 -2.332859 -1.996154 0.302587 24 1 0 -4.622560 -1.587860 -0.534253 25 1 0 -5.067654 0.323029 -2.068759 26 1 0 -3.190785 1.806910 -2.756806 27 1 0 -0.911347 1.396266 -1.933142 28 1 0 -0.035755 -1.546858 0.359897 29 1 0 0.899472 1.131485 -0.766107 30 1 0 2.680928 -1.132265 0.263002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347826 0.000000 3 C 2.480407 1.470121 0.000000 4 C 3.467269 2.480367 1.347829 0.000000 5 C 4.767138 3.870969 2.524662 1.467737 0.000000 6 C 5.793173 4.935732 3.751383 2.474790 1.407348 7 C 7.060312 6.234855 4.954614 3.767433 2.441767 8 C 7.459350 6.655447 5.244161 4.291245 2.824394 9 C 6.704227 5.917374 4.453661 3.800574 2.436011 10 C 5.358342 4.533672 3.066670 2.532599 1.408708 11 H 4.989424 4.216979 2.796140 2.771840 2.165401 12 H 7.318222 6.582660 5.123517 4.676807 3.416129 13 H 8.517753 7.734183 6.314593 5.377840 3.911046 14 H 7.888674 7.082427 5.883843 4.625831 3.421550 15 H 5.774605 4.942538 4.005914 2.663020 2.156184 16 H 3.640615 2.681476 2.092739 1.090902 2.164738 17 C 1.467739 2.524646 3.870983 4.767063 6.129916 18 C 2.532585 3.066612 4.533603 5.358058 6.806848 19 C 3.800569 4.453608 5.917308 6.703920 8.152146 20 C 4.291250 5.244133 6.655433 7.459167 8.853870 21 C 3.767436 4.954604 6.234893 7.060288 8.360430 22 C 2.474801 3.751392 4.935802 5.793236 7.050869 23 H 2.663041 4.005955 4.942670 5.774832 6.885507 24 H 4.625838 5.883846 7.082492 7.888719 9.121662 25 H 5.377844 6.314562 7.734160 8.517536 9.916767 26 H 4.676786 5.123432 6.582537 7.317790 8.783661 27 H 2.771786 2.796021 4.216821 4.988994 6.451876 28 H 1.090902 2.092768 2.681602 3.640749 4.718060 29 H 2.095342 1.090573 2.189620 2.879005 4.323955 30 H 2.879111 2.189658 1.090566 2.095338 2.764212 6 7 8 9 10 6 C 0.000000 7 C 1.393814 0.000000 8 C 2.416375 1.395395 0.000000 9 C 2.780778 2.412700 1.398851 0.000000 10 C 2.411614 2.789828 2.422215 1.391456 0.000000 11 H 3.402382 3.876175 3.400465 2.143217 1.086520 12 H 3.867875 3.399474 2.158327 1.087122 2.147076 13 H 3.403005 2.158598 1.086656 2.160847 3.406411 14 H 2.151383 1.087222 2.157493 3.401500 3.877025 15 H 1.087854 2.151154 3.399928 3.868630 3.398329 16 H 2.618030 4.009845 4.826807 4.599032 3.459045 17 C 7.050698 8.360351 8.853989 8.152419 6.807092 18 C 7.664621 9.029691 9.613876 8.958051 7.584228 19 C 8.949399 10.321524 10.952629 10.325756 8.958060 20 C 9.644316 10.982494 11.586861 10.952850 9.614068 21 C 9.180362 10.456712 10.982764 10.321980 9.030077 22 C 7.929425 9.180491 9.644682 8.949920 7.665069 23 H 7.771060 8.934780 9.313290 8.601145 7.388692 24 H 9.917430 11.148367 11.648775 10.994323 9.747164 25 H 10.673381 12.015825 12.649118 12.033342 10.696444 26 H 9.538547 10.926475 11.602906 11.005101 9.632228 27 H 7.302332 8.676526 9.275132 8.633482 7.255469 28 H 5.776933 6.934013 7.209598 6.402411 5.131524 29 H 5.239682 6.588929 7.137207 6.503326 5.136817 30 H 4.136166 5.143416 5.145245 4.125609 2.778173 11 12 13 14 15 11 H 0.000000 12 H 2.458216 0.000000 13 H 4.294755 2.489540 0.000000 14 H 4.963377 4.302806 2.490855 0.000000 15 H 4.304405 4.955727 4.298955 2.471791 0.000000 16 H 3.832354 5.560208 5.891940 4.673352 2.341373 17 C 6.452293 8.784087 9.916927 9.121492 6.885138 18 C 7.255685 9.632375 10.696270 9.746666 7.388048 19 C 8.633734 11.005286 12.033141 10.993722 8.600390 20 C 9.275553 11.603336 12.649165 11.648359 9.312662 21 C 8.677094 10.927139 12.016166 11.148248 8.934394 22 C 7.302932 9.539248 10.673815 9.917462 7.770829 23 H 7.020077 9.136186 10.301277 9.685465 7.701917 24 H 9.392535 11.569083 12.654676 11.823882 9.685157 25 H 10.361883 12.688731 13.710470 12.654169 10.300561 26 H 9.324865 11.704663 12.688304 11.568257 9.135252 27 H 6.947161 9.324741 10.361461 9.391866 7.019325 28 H 4.719848 6.938399 8.225358 7.792166 5.884835 29 H 4.911254 7.227264 8.221491 7.360843 5.087697 30 H 2.170758 4.599019 6.161012 6.159660 4.622939 16 17 18 19 20 16 H 0.000000 17 C 4.717807 0.000000 18 C 5.130985 1.408693 0.000000 19 C 6.401824 2.436006 1.391459 0.000000 20 C 7.209171 2.824397 2.422215 1.398849 0.000000 21 C 6.933810 2.441765 2.789817 2.412695 1.395398 22 C 5.776855 1.407352 2.411604 2.780775 2.416378 23 H 5.884975 2.156195 3.398324 3.868630 3.399933 24 H 7.792051 3.421550 3.877016 3.401494 2.157492 25 H 8.224878 3.911049 3.406417 2.160853 1.086655 26 H 6.937648 3.416115 2.147067 1.087122 2.158337 27 H 4.719142 2.165364 1.086519 2.143236 3.400475 28 H 4.009442 2.164724 3.459035 4.599028 4.826799 29 H 2.749663 2.764181 2.778046 4.125485 5.145174 30 H 3.052192 4.324077 5.136931 6.503460 7.137356 21 22 23 24 25 21 C 0.000000 22 C 1.393811 0.000000 23 H 2.151151 1.087857 0.000000 24 H 1.087223 2.151381 2.471788 0.000000 25 H 2.158597 3.403004 4.298953 2.490846 0.000000 26 H 3.399478 3.867871 4.955727 4.302811 2.489568 27 H 3.876163 3.402358 4.304381 4.963366 4.294778 28 H 4.009819 2.618000 2.341333 4.673325 5.891932 29 H 5.143397 4.136182 4.623007 6.159661 6.160933 30 H 6.589066 5.239811 5.087822 7.360986 8.221649 26 27 28 29 30 26 H 0.000000 27 H 2.458229 0.000000 28 H 5.560200 3.832319 0.000000 29 H 4.598835 2.170517 3.052221 0.000000 30 H 7.227379 4.911309 2.749844 3.058957 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1639968 0.1484001 0.1471056 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.1096933714 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.61D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133842/Gau-94586.chk" B after Tr= 0.005051 0.003162 -0.008765 Rot= 1.000000 -0.000296 0.000005 0.000517 Ang= -0.07 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) = -618.101117158 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003552987 -0.005291978 -0.006583869 2 6 -0.007090068 0.012117376 0.009145186 3 6 -0.004377825 -0.012116900 0.010716981 4 6 0.003923701 0.005289569 -0.006370329 5 6 0.000713057 0.000110433 0.000099698 6 6 -0.000153662 -0.000158698 -0.000304140 7 6 0.000050787 -0.000116205 0.000043200 8 6 -0.000092871 -0.000079248 -0.000193279 9 6 0.000016769 0.000115398 0.000239251 10 6 -0.000071257 0.000066411 0.000038592 11 1 0.000086756 0.000205596 0.000136224 12 1 -0.000033987 0.000082379 0.000049047 13 1 -0.000024476 -0.000007121 -0.000060734 14 1 -0.000028666 -0.000148221 -0.000186345 15 1 0.000051244 -0.000061043 -0.000068936 16 1 0.000284015 0.000137822 -0.000105143 17 6 -0.000449153 -0.000120469 -0.000566501 18 6 -0.000000328 -0.000063908 0.000075236 19 6 -0.000211252 -0.000111976 0.000102560 20 6 0.000217089 0.000078755 -0.000011597 21 6 -0.000066024 0.000119572 -0.000022268 22 6 0.000342097 0.000156878 -0.000017906 23 1 0.000033915 0.000063948 -0.000077578 24 1 0.000175669 0.000147594 -0.000070504 25 1 0.000065569 0.000007863 -0.000011094 26 1 -0.000026399 -0.000083404 0.000052840 27 1 -0.000159499 -0.000205132 -0.000003335 28 1 -0.000048697 -0.000136838 -0.000296717 29 1 0.002023125 -0.000658318 -0.002663723 30 1 0.001297382 0.000659864 -0.003084816 ------------------------------------------------------------------- Cartesian Forces: Max 0.012117376 RMS 0.002896237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010722172 RMS 0.001345796 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 22 out of 31 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 0.00161 0.00980 0.01576 0.01635 Eigenvalues --- 0.01753 0.01756 0.01761 0.01764 0.01797 Eigenvalues --- 0.01979 0.02087 0.02126 0.02209 0.02304 Eigenvalues --- 0.02354 0.02410 0.02428 0.02561 0.02640 Eigenvalues --- 0.02653 0.02696 0.02745 0.02769 0.02889 Eigenvalues --- 0.03218 0.11779 0.12051 0.12835 0.13663 Eigenvalues --- 0.14217 0.14970 0.15546 0.15814 0.15844 Eigenvalues --- 0.15977 0.16001 0.16004 0.16013 0.16078 Eigenvalues --- 0.16855 0.18246 0.20504 0.21355 0.21630 Eigenvalues --- 0.21960 0.22012 0.22144 0.22346 0.23554 Eigenvalues --- 0.24879 0.25597 0.31916 0.33117 0.33639 Eigenvalues --- 0.34415 0.34787 0.34801 0.34807 0.34812 Eigenvalues --- 0.34815 0.34819 0.34824 0.34826 0.34830 Eigenvalues --- 0.34868 0.34989 0.35263 0.35603 0.36187 Eigenvalues --- 0.38296 0.38392 0.39808 0.40263 0.41013 Eigenvalues --- 0.41828 0.42142 0.43138 0.43618 0.44442 Eigenvalues --- 0.49380 0.60400 0.646361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.74000808D-03 EMin= 1.43115015D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10892347 RMS(Int)= 0.00463875 Iteration 2 RMS(Cart)= 0.01108016 RMS(Int)= 0.00051480 Iteration 3 RMS(Cart)= 0.00009335 RMS(Int)= 0.00051308 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00051308 Iteration 1 RMS(Cart)= 0.00013525 RMS(Int)= 0.00002726 Iteration 2 RMS(Cart)= 0.00006823 RMS(Int)= 0.00003048 Iteration 3 RMS(Cart)= 0.00003442 RMS(Int)= 0.00003411 Iteration 4 RMS(Cart)= 0.00001737 RMS(Int)= 0.00003630 Iteration 5 RMS(Cart)= 0.00000876 RMS(Int)= 0.00003748 Iteration 6 RMS(Cart)= 0.00000442 RMS(Int)= 0.00003809 Iteration 7 RMS(Cart)= 0.00000223 RMS(Int)= 0.00003841 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003856 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54702 -0.00046 0.00000 -0.00549 -0.00549 2.54153 R2 2.77363 0.00027 0.00000 0.00440 0.00440 2.77803 R3 2.06151 -0.00004 0.00000 -0.00047 -0.00047 2.06103 R4 2.77813 0.00301 0.00000 0.01923 0.01923 2.79736 R5 2.06088 0.00030 0.00000 0.00053 0.00053 2.06141 R6 2.54703 -0.00047 0.00000 -0.00633 -0.00633 2.54070 R7 2.06087 0.00030 0.00000 0.00075 0.00075 2.06162 R8 2.77362 0.00027 0.00000 0.00438 0.00438 2.77800 R9 2.06151 -0.00004 0.00000 -0.00045 -0.00045 2.06106 R10 2.65950 -0.00054 0.00000 -0.00241 -0.00241 2.65709 R11 2.66207 -0.00020 0.00000 -0.00173 -0.00173 2.66034 R12 2.63393 -0.00005 0.00000 0.00006 0.00005 2.63398 R13 2.05575 -0.00009 0.00000 -0.00033 -0.00033 2.05541 R14 2.63692 -0.00020 0.00000 -0.00021 -0.00021 2.63670 R15 2.05455 -0.00024 0.00000 -0.00074 -0.00074 2.05381 R16 2.64345 -0.00044 0.00000 -0.00142 -0.00142 2.64202 R17 2.05348 -0.00006 0.00000 -0.00002 -0.00002 2.05347 R18 2.62947 -0.00007 0.00000 0.00039 0.00039 2.62986 R19 2.05436 -0.00009 0.00000 -0.00034 -0.00034 2.05402 R20 2.05323 -0.00024 0.00000 -0.00070 -0.00070 2.05252 R21 2.66204 -0.00020 0.00000 -0.00073 -0.00073 2.66131 R22 2.65951 -0.00054 0.00000 -0.00227 -0.00227 2.65724 R23 2.62948 -0.00008 0.00000 -0.00065 -0.00065 2.62883 R24 2.05322 -0.00024 0.00000 -0.00061 -0.00061 2.05261 R25 2.64344 -0.00044 0.00000 0.00002 0.00002 2.64346 R26 2.05436 -0.00009 0.00000 -0.00035 -0.00035 2.05402 R27 2.63692 -0.00020 0.00000 -0.00117 -0.00117 2.63575 R28 2.05348 -0.00006 0.00000 -0.00012 -0.00012 2.05336 R29 2.63392 -0.00005 0.00000 0.00063 0.00063 2.63455 R30 2.05455 -0.00024 0.00000 -0.00064 -0.00064 2.05391 R31 2.05575 -0.00009 0.00000 -0.00030 -0.00030 2.05545 A1 2.22350 -0.00020 0.00000 -0.00150 -0.00150 2.22201 A2 2.05656 0.00023 0.00000 0.00186 0.00185 2.05842 A3 2.00312 -0.00002 0.00000 -0.00035 -0.00036 2.00276 A4 2.15162 0.00126 0.00000 0.01066 0.00818 2.15980 A5 2.06115 0.00192 0.00000 0.01894 0.01651 2.07766 A6 2.03787 -0.00157 0.00000 0.00149 -0.00107 2.03680 A7 2.15156 0.00125 0.00000 0.00877 0.00632 2.15788 A8 2.03794 -0.00157 0.00000 0.00227 -0.00027 2.03767 A9 2.06115 0.00192 0.00000 0.01989 0.01749 2.07864 A10 2.22353 -0.00019 0.00000 -0.00280 -0.00280 2.22072 A11 2.05651 0.00022 0.00000 0.00229 0.00229 2.05881 A12 2.00314 -0.00003 0.00000 0.00051 0.00051 2.00365 A13 2.07330 -0.00019 0.00000 0.00013 0.00013 2.07344 A14 2.15344 0.00021 0.00000 -0.00208 -0.00209 2.15136 A15 2.05644 -0.00002 0.00000 0.00195 0.00195 2.05839 A16 2.11730 -0.00003 0.00000 -0.00153 -0.00153 2.11577 A17 2.07717 -0.00003 0.00000 0.00030 0.00030 2.07746 A18 2.08871 0.00006 0.00000 0.00124 0.00124 2.08995 A19 2.09561 0.00008 0.00000 0.00016 0.00016 2.09577 A20 2.08994 -0.00003 0.00000 0.00112 0.00112 2.09106 A21 2.09763 -0.00004 0.00000 -0.00128 -0.00128 2.09635 A22 2.08415 -0.00005 0.00000 0.00082 0.00082 2.08497 A23 2.10022 0.00006 0.00000 -0.00064 -0.00064 2.09958 A24 2.09880 -0.00001 0.00000 -0.00019 -0.00020 2.09861 A25 2.10265 -0.00003 0.00000 -0.00119 -0.00119 2.10146 A26 2.09403 -0.00003 0.00000 0.00003 0.00002 2.09405 A27 2.08650 0.00006 0.00000 0.00115 0.00115 2.08765 A28 2.11019 0.00006 0.00000 -0.00022 -0.00022 2.10997 A29 2.09190 -0.00003 0.00000 -0.00150 -0.00150 2.09040 A30 2.08103 -0.00003 0.00000 0.00171 0.00171 2.08273 A31 2.15344 0.00019 0.00000 0.00018 0.00018 2.15362 A32 2.07331 -0.00017 0.00000 -0.00106 -0.00106 2.07225 A33 2.05643 -0.00002 0.00000 0.00087 0.00087 2.05731 A34 2.11020 0.00007 0.00000 -0.00011 -0.00011 2.11009 A35 2.09187 -0.00004 0.00000 0.00010 0.00010 2.09196 A36 2.08106 -0.00003 0.00000 0.00001 0.00001 2.08106 A37 2.10265 -0.00004 0.00000 -0.00055 -0.00055 2.10209 A38 2.08648 0.00006 0.00000 0.00209 0.00209 2.08858 A39 2.09405 -0.00003 0.00000 -0.00154 -0.00154 2.09251 A40 2.08414 -0.00005 0.00000 0.00038 0.00038 2.08452 A41 2.09882 -0.00001 0.00000 -0.00074 -0.00074 2.09808 A42 2.10022 0.00006 0.00000 0.00037 0.00037 2.10059 A43 2.09562 0.00008 0.00000 -0.00016 -0.00016 2.09546 A44 2.09762 -0.00004 0.00000 -0.00037 -0.00037 2.09726 A45 2.08994 -0.00003 0.00000 0.00053 0.00053 2.09047 A46 2.11730 -0.00004 0.00000 -0.00044 -0.00044 2.11685 A47 2.07717 -0.00003 0.00000 -0.00054 -0.00054 2.07663 A48 2.08871 0.00007 0.00000 0.00097 0.00097 2.08968 D1 2.99805 0.00349 0.00000 0.07397 0.07446 3.07252 D2 0.13688 -0.00304 0.00000 -0.05747 -0.05796 0.07892 D3 -0.14564 0.00320 0.00000 0.07790 0.07839 -0.06724 D4 -3.00681 -0.00333 0.00000 -0.05354 -0.05403 -3.06084 D5 0.12798 -0.00009 0.00000 0.01073 0.01073 0.13871 D6 -3.01157 -0.00005 0.00000 0.01057 0.01057 -3.00100 D7 -3.01157 0.00020 0.00000 0.00691 0.00691 -3.00467 D8 0.13207 0.00024 0.00000 0.00674 0.00674 0.13881 D9 -1.88496 -0.01072 0.00000 0.00000 0.00000 -1.88495 D10 0.97967 -0.00376 0.00000 0.13184 0.13160 1.11127 D11 0.97967 -0.00377 0.00000 0.13239 0.13216 1.11183 D12 -2.43889 0.00319 0.00000 0.26423 0.26376 -2.17513 D13 2.99818 0.00349 0.00000 0.07748 0.07797 3.07615 D14 -0.14555 0.00320 0.00000 0.07840 0.07889 -0.06666 D15 0.13700 -0.00304 0.00000 -0.05337 -0.05386 0.08314 D16 -3.00672 -0.00333 0.00000 -0.05245 -0.05294 -3.05967 D17 -3.01131 -0.00005 0.00000 0.01887 0.01888 -2.99244 D18 0.12829 -0.00008 0.00000 0.02004 0.02004 0.14833 D19 0.13236 0.00024 0.00000 0.01797 0.01798 0.15034 D20 -3.01122 0.00020 0.00000 0.01914 0.01914 -2.99208 D21 3.13084 -0.00006 0.00000 0.00096 0.00096 3.13180 D22 -0.00619 -0.00005 0.00000 -0.00047 -0.00047 -0.00666 D23 -0.00887 -0.00003 0.00000 -0.00014 -0.00014 -0.00901 D24 3.13728 -0.00001 0.00000 -0.00157 -0.00157 3.13571 D25 -3.13150 0.00006 0.00000 0.00030 0.00031 -3.13119 D26 0.02234 0.00008 0.00000 0.00123 0.00123 0.02357 D27 0.00812 0.00002 0.00000 0.00146 0.00146 0.00958 D28 -3.12122 0.00005 0.00000 0.00238 0.00238 -3.11884 D29 0.00384 0.00002 0.00000 -0.00123 -0.00123 0.00261 D30 -3.13947 0.00001 0.00000 -0.00180 -0.00180 -3.14126 D31 3.14085 0.00000 0.00000 0.00020 0.00020 3.14105 D32 -0.00246 -0.00001 0.00000 -0.00036 -0.00036 -0.00282 D33 0.00216 -0.00000 0.00000 0.00128 0.00128 0.00345 D34 3.13895 -0.00002 0.00000 -0.00202 -0.00202 3.13692 D35 -3.13771 0.00001 0.00000 0.00184 0.00184 -3.13586 D36 -0.00093 -0.00001 0.00000 -0.00146 -0.00146 -0.00239 D37 -0.00288 -0.00000 0.00000 0.00003 0.00003 -0.00285 D38 3.13357 -0.00001 0.00000 -0.00302 -0.00302 3.13055 D39 -3.13967 0.00001 0.00000 0.00333 0.00333 -3.13633 D40 -0.00321 -0.00000 0.00000 0.00028 0.00029 -0.00293 D41 -0.00239 -0.00001 0.00000 -0.00141 -0.00141 -0.00380 D42 3.12703 -0.00003 0.00000 -0.00235 -0.00235 3.12468 D43 -3.13886 0.00001 0.00000 0.00162 0.00162 -3.13724 D44 -0.00944 -0.00002 0.00000 0.00068 0.00068 -0.00876 D45 -3.13136 0.00006 0.00000 0.00184 0.00184 -3.12952 D46 0.02248 0.00008 0.00000 0.00202 0.00202 0.02450 D47 0.00820 0.00002 0.00000 0.00200 0.00200 0.01020 D48 -3.12114 0.00004 0.00000 0.00218 0.00218 -3.11896 D49 3.13074 -0.00006 0.00000 -0.00136 -0.00136 3.12937 D50 -0.00627 -0.00005 0.00000 0.00086 0.00086 -0.00541 D51 -0.00892 -0.00003 0.00000 -0.00152 -0.00152 -0.01044 D52 3.13726 -0.00001 0.00000 0.00070 0.00070 3.13797 D53 -0.00244 -0.00001 0.00000 -0.00078 -0.00078 -0.00322 D54 -3.13891 0.00001 0.00000 -0.00193 -0.00193 -3.14085 D55 3.12698 -0.00003 0.00000 -0.00096 -0.00096 3.12602 D56 -0.00950 -0.00002 0.00000 -0.00211 -0.00211 -0.01161 D57 -0.00289 -0.00000 0.00000 -0.00096 -0.00096 -0.00385 D58 -3.13971 0.00001 0.00000 -0.00288 -0.00288 3.14060 D59 3.13356 -0.00001 0.00000 0.00020 0.00020 3.13377 D60 -0.00326 -0.00000 0.00000 -0.00171 -0.00171 -0.00497 D61 0.00220 -0.00000 0.00000 0.00144 0.00144 0.00364 D62 -3.13772 0.00001 0.00000 -0.00232 -0.00232 -3.14004 D63 3.13902 -0.00002 0.00000 0.00335 0.00335 -3.14081 D64 -0.00091 -0.00000 0.00000 -0.00041 -0.00041 -0.00131 D65 0.00383 0.00002 0.00000 -0.00019 -0.00019 0.00364 D66 3.14081 0.00000 0.00000 -0.00243 -0.00243 3.13838 D67 -3.13942 0.00001 0.00000 0.00356 0.00356 -3.13586 D68 -0.00244 -0.00001 0.00000 0.00132 0.00132 -0.00113 Item Value Threshold Converged? Maximum Force 0.003190 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.353243 0.001800 NO RMS Displacement 0.118400 0.001200 NO Predicted change in Energy=-1.004633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192878 -0.587912 -0.095147 2 6 0 0.929851 0.143863 -0.208295 3 6 0 2.183770 -0.156104 0.519020 4 6 0 2.645698 0.582527 1.543066 5 6 0 3.833569 0.316325 2.367174 6 6 0 4.055823 1.104952 3.509849 7 6 0 5.159349 0.888865 4.333459 8 6 0 6.070981 -0.122897 4.030015 9 6 0 5.869391 -0.911962 2.893611 10 6 0 4.767573 -0.694724 2.071709 11 1 0 4.636441 -1.307567 1.184609 12 1 0 6.579779 -1.695716 2.643568 13 1 0 6.934852 -0.291630 4.667242 14 1 0 5.308634 1.512050 5.211270 15 1 0 3.348305 1.894841 3.751790 16 1 0 2.095858 1.485484 1.811194 17 6 0 -1.498757 -0.317731 -0.713842 18 6 0 -1.709762 0.697393 -1.666900 19 6 0 -2.971927 0.917201 -2.208960 20 6 0 -4.058459 0.127610 -1.818058 21 6 0 -3.866005 -0.887862 -0.881474 22 6 0 -2.600478 -1.107136 -0.339264 23 1 0 -2.457108 -1.898575 0.392962 24 1 0 -4.701593 -1.509407 -0.570362 25 1 0 -5.042907 0.303161 -2.243180 26 1 0 -3.111972 1.705827 -2.943734 27 1 0 -0.876916 1.312515 -1.995244 28 1 0 -0.156784 -1.487199 0.520890 29 1 0 0.894734 1.086194 -0.756687 30 1 0 2.673277 -1.102387 0.284222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344922 0.000000 3 C 2.492412 1.480298 0.000000 4 C 3.480113 2.490748 1.344479 0.000000 5 C 4.805512 3.885146 2.522042 1.470053 0.000000 6 C 5.823508 4.951766 3.746985 2.475806 1.406071 7 C 7.102096 6.250698 4.949341 3.768100 2.439626 8 C 7.514595 6.668257 5.238187 4.291282 2.822051 9 C 6.766741 5.927533 4.449023 3.801271 2.435240 10 C 5.414125 4.541999 3.062187 2.532427 1.407793 11 H 5.047574 4.217303 2.790066 2.768394 2.163351 12 H 7.388956 6.590817 5.119473 4.677445 3.415607 13 H 8.577451 7.747293 6.308636 5.377868 3.908693 14 H 7.926824 7.100519 5.879177 4.627198 3.419716 15 H 5.788175 4.959549 4.001665 2.663510 2.155077 16 H 3.629245 2.690326 2.090993 1.090664 2.166954 17 C 1.470068 2.523248 3.886782 4.804228 6.190992 18 C 2.534433 3.066183 4.546020 5.411757 6.866403 19 C 3.802194 4.452480 5.930858 6.763684 8.222945 20 C 4.292214 5.241644 6.671420 7.513310 8.935093 21 C 3.768308 4.951551 6.252730 7.102304 8.443176 22 C 2.475020 3.747715 4.952791 5.824130 7.123763 23 H 2.661358 4.000569 4.958815 5.789408 6.955279 24 H 4.626390 5.880267 7.101155 7.926251 9.209310 25 H 5.378739 6.311890 7.750195 8.574867 10.002367 26 H 4.679401 5.124323 6.595630 7.385387 8.853078 27 H 2.773067 2.797024 4.224472 5.045922 6.497057 28 H 1.090653 2.091136 2.692585 3.630774 4.752303 29 H 2.103132 1.090851 2.198260 2.934011 4.357517 30 H 2.936571 2.198919 1.090962 2.103422 2.774475 6 7 8 9 10 6 C 0.000000 7 C 1.393843 0.000000 8 C 2.416413 1.395282 0.000000 9 C 2.781496 2.412530 1.398098 0.000000 10 C 2.411155 2.788683 2.420913 1.391660 0.000000 11 H 3.400604 3.874662 3.399660 2.144144 1.086149 12 H 3.868403 3.399031 2.157516 1.086942 2.147813 13 H 3.402766 2.158099 1.086647 2.160043 3.405345 14 H 2.151767 1.086829 2.156290 3.400269 3.875492 15 H 1.087677 2.151792 3.400241 3.869171 3.397475 16 H 2.621392 4.012824 4.828215 4.599883 3.458213 17 C 7.121583 8.441653 8.935495 8.225352 6.867919 18 C 7.759304 9.122810 9.678207 8.990653 7.607303 19 C 9.062521 10.436556 11.035434 10.370678 8.990122 20 C 9.756195 11.108045 11.699071 11.038239 9.680153 21 C 9.274178 10.573993 11.110878 10.441733 9.126734 22 C 8.000958 9.275413 9.759791 9.067979 7.763443 23 H 7.820129 9.017082 9.439782 8.749699 7.514217 24 H 10.008762 11.271085 11.795517 11.140096 9.864550 25 H 10.794771 12.152418 12.769221 12.121938 10.763807 26 H 9.663698 11.047159 11.674932 11.026889 9.643886 27 H 7.394663 8.756053 9.307923 8.623332 7.240813 28 H 5.779202 6.960075 7.277386 6.501960 5.223251 29 H 5.310006 6.643454 7.153178 6.485716 5.115699 30 H 4.145895 5.151890 5.151191 4.130414 2.783411 11 12 13 14 15 11 H 0.000000 12 H 2.460850 0.000000 13 H 4.294595 2.488532 0.000000 14 H 4.961460 4.301008 2.488738 0.000000 15 H 4.301759 4.956075 4.299073 2.473762 0.000000 16 H 3.827311 5.560435 5.893302 4.677943 2.345658 17 C 6.498041 8.856285 10.004124 9.208453 6.952075 18 C 7.240529 9.644874 10.762382 9.860566 7.508670 19 C 8.622828 11.027668 12.119723 11.134691 8.742520 20 C 9.310050 11.679158 12.770582 11.792818 9.434324 21 C 8.759934 11.054093 12.157396 11.271873 9.014258 22 C 7.398335 9.670617 10.800586 10.011124 7.818990 23 H 7.162013 9.315133 10.443211 9.754753 7.705488 24 H 9.503659 11.731726 12.818827 11.948268 9.750423 25 H 10.393938 12.765682 13.841041 12.813455 10.434824 26 H 9.282331 11.692667 12.761483 11.723832 9.305963 27 H 6.882834 9.282798 10.391618 9.499194 7.156815 28 H 4.842293 7.066154 8.301381 7.801664 5.844875 29 H 4.847587 7.184741 8.234102 7.435078 5.196180 30 H 2.169519 4.602099 6.166783 6.168970 4.632825 16 17 18 19 20 16 H 0.000000 17 C 4.748541 0.000000 18 C 5.215454 1.408304 0.000000 19 C 6.493614 2.435296 1.391117 0.000000 20 C 7.272613 2.823065 2.421545 1.398860 0.000000 21 C 6.958954 2.440700 2.789142 2.412436 1.394780 22 C 5.779421 1.406150 2.410875 2.780590 2.416017 23 H 5.847455 2.154651 3.397148 3.868286 3.399759 24 H 7.800417 3.420356 3.876005 3.400761 2.156430 25 H 8.294443 3.909652 3.405492 2.160364 1.086593 26 H 7.055450 3.416090 2.147891 1.086939 2.157256 27 H 4.832833 2.164805 1.086193 2.142666 3.399648 28 H 3.946660 2.166358 3.459857 4.599810 4.827147 29 H 2.862891 2.775182 2.786225 4.133851 5.155532 30 H 3.059760 4.360926 5.124169 6.493305 7.158822 21 22 23 24 25 21 C 0.000000 22 C 1.394143 0.000000 23 H 2.151911 1.087698 0.000000 24 H 1.086883 2.151723 2.473289 0.000000 25 H 2.158211 3.402836 4.299214 2.490024 0.000000 26 H 3.398339 3.867513 4.955210 4.300875 2.487320 27 H 3.875151 3.401124 4.302515 4.962024 4.293687 28 H 4.010505 2.618387 2.340317 4.674035 5.892339 29 H 5.155299 4.147462 4.633075 6.171769 6.170768 30 H 6.645832 5.310484 5.192936 7.435366 8.240316 26 27 28 29 30 26 H 0.000000 27 H 2.459634 0.000000 28 H 5.561670 3.832483 0.000000 29 H 4.606605 2.173474 3.059452 0.000000 30 H 7.195475 4.861233 2.865892 3.006092 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2901556 0.1455647 0.1448890 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.5154449148 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.006672 -0.000358 0.011507 Rot= 1.000000 -0.000059 0.000046 0.000021 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102170582 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001671186 -0.003559474 -0.004446462 2 6 -0.001223009 0.007291867 0.005689484 3 6 -0.004878617 -0.007499446 0.003632524 4 6 0.003393949 0.003833879 -0.003417345 5 6 -0.000462772 -0.000065188 -0.000288074 6 6 0.000218567 0.000039267 0.000000076 7 6 0.000140386 -0.000129630 0.000079319 8 6 0.000166701 0.000224096 0.000149654 9 6 -0.000123547 0.000071556 -0.000202038 10 6 0.000121947 -0.000019758 0.000178532 11 1 0.000160846 -0.000060170 0.000015880 12 1 -0.000037222 -0.000072472 0.000006491 13 1 -0.000051965 -0.000065969 0.000013837 14 1 -0.000106428 0.000048324 0.000033359 15 1 -0.000004468 0.000009306 0.000049928 16 1 -0.000021747 -0.000070106 -0.000020147 17 6 0.000253159 0.000011268 -0.000041951 18 6 0.000217774 -0.000123512 0.000070132 19 6 -0.000645733 -0.000220076 0.000105944 20 6 0.000178079 0.000356900 -0.000168095 21 6 0.000042983 0.000025312 0.000280133 22 6 -0.000121717 0.000066086 0.000004747 23 1 -0.000067884 -0.000068081 -0.000032567 24 1 0.000054755 -0.000101423 -0.000049118 25 1 0.000009404 -0.000085142 -0.000067112 26 1 0.000161922 0.000032305 -0.000040825 27 1 0.000028041 -0.000000181 0.000042724 28 1 0.000057544 0.000023710 -0.000039966 29 1 0.000741969 -0.000302662 -0.000602141 30 1 0.000125894 0.000409412 -0.000936922 ------------------------------------------------------------------- Cartesian Forces: Max 0.007499446 RMS 0.001690208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006291680 RMS 0.000758970 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 22 out of 31 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= -1.05D-03 DEPred=-1.00D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.9424D+00 1.1364D+00 Trust test= 1.05D+00 RLast= 3.79D-01 DXMaxT set to 1.15D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00162 0.00856 0.01575 0.01635 Eigenvalues --- 0.01753 0.01756 0.01761 0.01764 0.01797 Eigenvalues --- 0.01950 0.02082 0.02124 0.02208 0.02293 Eigenvalues --- 0.02348 0.02411 0.02440 0.02559 0.02642 Eigenvalues --- 0.02654 0.02698 0.02743 0.02765 0.02846 Eigenvalues --- 0.03215 0.11916 0.12048 0.12870 0.13756 Eigenvalues --- 0.14327 0.15015 0.15551 0.15828 0.15865 Eigenvalues --- 0.15977 0.16001 0.16006 0.16030 0.16078 Eigenvalues --- 0.16875 0.18279 0.20497 0.21359 0.21648 Eigenvalues --- 0.21974 0.22017 0.22144 0.22346 0.23556 Eigenvalues --- 0.24877 0.25611 0.31919 0.33134 0.33825 Eigenvalues --- 0.34449 0.34789 0.34801 0.34807 0.34812 Eigenvalues --- 0.34815 0.34820 0.34824 0.34826 0.34830 Eigenvalues --- 0.34869 0.34997 0.35322 0.35603 0.36411 Eigenvalues --- 0.38296 0.38395 0.39806 0.40280 0.41021 Eigenvalues --- 0.41825 0.42135 0.43142 0.43612 0.44455 Eigenvalues --- 0.49396 0.60388 0.646541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.18233476D-05 EMin= 1.43044637D-03 Quartic linear search produced a step of 0.34413. Iteration 1 RMS(Cart)= 0.03503659 RMS(Int)= 0.00041597 Iteration 2 RMS(Cart)= 0.00078649 RMS(Int)= 0.00025209 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00025209 Iteration 1 RMS(Cart)= 0.00007863 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00002014 RMS(Int)= 0.00002003 Iteration 4 RMS(Cart)= 0.00001019 RMS(Int)= 0.00002132 Iteration 5 RMS(Cart)= 0.00000516 RMS(Int)= 0.00002202 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00002239 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00002257 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54153 0.00008 -0.00189 0.00113 -0.00076 2.54078 R2 2.77803 -0.00016 0.00151 -0.00119 0.00033 2.77835 R3 2.06103 -0.00004 -0.00016 -0.00016 -0.00032 2.06071 R4 2.79736 -0.00082 0.00662 -0.00584 0.00078 2.79813 R5 2.06141 0.00002 0.00018 -0.00018 0.00000 2.06141 R6 2.54070 0.00063 -0.00218 0.00198 -0.00019 2.54050 R7 2.06162 -0.00010 0.00026 -0.00043 -0.00017 2.06145 R8 2.77800 0.00004 0.00151 -0.00128 0.00023 2.77822 R9 2.06106 -0.00005 -0.00015 -0.00014 -0.00030 2.06076 R10 2.65709 0.00023 -0.00083 0.00131 0.00048 2.65757 R11 2.66034 0.00018 -0.00059 0.00052 -0.00007 2.66027 R12 2.63398 0.00007 0.00002 -0.00001 0.00001 2.63399 R13 2.05541 0.00002 -0.00012 0.00018 0.00006 2.05547 R14 2.63670 -0.00011 -0.00007 -0.00010 -0.00017 2.63653 R15 2.05381 0.00004 -0.00026 0.00035 0.00009 2.05390 R16 2.64202 0.00016 -0.00049 0.00072 0.00023 2.64225 R17 2.05347 -0.00002 -0.00001 -0.00006 -0.00007 2.05340 R18 2.62986 -0.00005 0.00013 -0.00016 -0.00002 2.62983 R19 2.05402 0.00003 -0.00012 0.00019 0.00007 2.05410 R20 2.05252 0.00000 -0.00024 0.00034 0.00010 2.05263 R21 2.66131 -0.00016 -0.00025 -0.00027 -0.00053 2.66078 R22 2.65724 0.00011 -0.00078 0.00104 0.00026 2.65750 R23 2.62883 0.00024 -0.00022 0.00085 0.00063 2.62946 R24 2.05261 0.00001 -0.00021 0.00024 0.00003 2.05264 R25 2.64346 -0.00030 0.00001 -0.00073 -0.00072 2.64274 R26 2.05402 0.00003 -0.00012 0.00020 0.00008 2.05410 R27 2.63575 0.00017 -0.00040 0.00073 0.00033 2.63608 R28 2.05336 0.00000 -0.00004 0.00005 0.00001 2.05337 R29 2.63455 -0.00008 0.00022 -0.00037 -0.00015 2.63440 R30 2.05391 0.00000 -0.00022 0.00022 -0.00000 2.05391 R31 2.05545 0.00002 -0.00010 0.00015 0.00005 2.05550 A1 2.22201 0.00011 -0.00052 0.00172 0.00121 2.22321 A2 2.05842 -0.00011 0.00064 -0.00224 -0.00160 2.05682 A3 2.00276 -0.00000 -0.00012 0.00051 0.00039 2.00315 A4 2.15980 -0.00008 0.00281 -0.00264 -0.00104 2.15876 A5 2.07766 0.00100 0.00568 0.00223 0.00672 2.08438 A6 2.03680 -0.00049 -0.00037 0.00109 -0.00052 2.03628 A7 2.15788 0.00019 0.00217 -0.00018 0.00078 2.15866 A8 2.03767 -0.00062 -0.00009 -0.00012 -0.00145 2.03622 A9 2.07864 0.00086 0.00602 0.00110 0.00592 2.08456 A10 2.22072 0.00040 -0.00096 0.00285 0.00188 2.22261 A11 2.05881 -0.00024 0.00079 -0.00239 -0.00160 2.05721 A12 2.00365 -0.00016 0.00018 -0.00046 -0.00029 2.00336 A13 2.07344 -0.00014 0.00005 -0.00032 -0.00028 2.07316 A14 2.15136 0.00044 -0.00072 0.00202 0.00131 2.15266 A15 2.05839 -0.00030 0.00067 -0.00170 -0.00103 2.05736 A16 2.11577 0.00022 -0.00053 0.00147 0.00094 2.11671 A17 2.07746 -0.00007 0.00010 -0.00039 -0.00029 2.07717 A18 2.08995 -0.00015 0.00043 -0.00109 -0.00066 2.08929 A19 2.09577 -0.00001 0.00005 -0.00024 -0.00019 2.09558 A20 2.09106 -0.00010 0.00038 -0.00098 -0.00060 2.09046 A21 2.09635 0.00012 -0.00044 0.00123 0.00079 2.09714 A22 2.08497 -0.00012 0.00028 -0.00082 -0.00054 2.08443 A23 2.09958 0.00009 -0.00022 0.00074 0.00052 2.10010 A24 2.09861 0.00003 -0.00007 0.00011 0.00004 2.09865 A25 2.10146 0.00015 -0.00041 0.00099 0.00058 2.10204 A26 2.09405 -0.00004 0.00001 -0.00004 -0.00004 2.09402 A27 2.08765 -0.00011 0.00039 -0.00092 -0.00053 2.08712 A28 2.10997 0.00006 -0.00008 0.00030 0.00023 2.11020 A29 2.09040 0.00014 -0.00052 0.00140 0.00089 2.09129 A30 2.08273 -0.00020 0.00059 -0.00170 -0.00111 2.08162 A31 2.15362 -0.00004 0.00006 -0.00023 -0.00017 2.15345 A32 2.07225 0.00011 -0.00036 0.00099 0.00063 2.07289 A33 2.05731 -0.00007 0.00030 -0.00076 -0.00046 2.05685 A34 2.11009 0.00003 -0.00004 0.00023 0.00019 2.11029 A35 2.09196 -0.00006 0.00003 -0.00041 -0.00038 2.09159 A36 2.08106 0.00003 0.00000 0.00019 0.00019 2.08125 A37 2.10209 0.00005 -0.00019 0.00043 0.00024 2.10233 A38 2.08858 -0.00019 0.00072 -0.00176 -0.00104 2.08753 A39 2.09251 0.00014 -0.00053 0.00133 0.00080 2.09331 A40 2.08452 -0.00006 0.00013 -0.00045 -0.00032 2.08420 A41 2.09808 0.00006 -0.00025 0.00041 0.00015 2.09823 A42 2.10059 0.00001 0.00013 0.00004 0.00016 2.10074 A43 2.09546 0.00003 -0.00006 0.00011 0.00005 2.09551 A44 2.09726 0.00004 -0.00013 0.00047 0.00034 2.09760 A45 2.09047 -0.00007 0.00018 -0.00057 -0.00039 2.09008 A46 2.11685 0.00003 -0.00015 0.00046 0.00031 2.11716 A47 2.07663 0.00007 -0.00019 0.00052 0.00033 2.07697 A48 2.08968 -0.00010 0.00033 -0.00096 -0.00063 2.08905 D1 3.07252 0.00178 0.02562 0.00160 0.02747 3.09999 D2 0.07892 -0.00172 -0.01995 -0.00407 -0.02426 0.05466 D3 -0.06724 0.00174 0.02698 0.00255 0.02978 -0.03747 D4 -3.06084 -0.00175 -0.01859 -0.00311 -0.02195 -3.08280 D5 0.13871 0.00000 0.00369 -0.00511 -0.00141 0.13729 D6 -3.00100 -0.00001 0.00364 -0.00641 -0.00278 -3.00377 D7 -3.00467 0.00003 0.00238 -0.00604 -0.00366 -3.00833 D8 0.13881 0.00002 0.00232 -0.00734 -0.00502 0.13379 D9 -1.88495 -0.00629 0.00000 0.00000 0.00000 -1.88495 D10 1.11127 -0.00275 0.04529 0.00658 0.05173 1.16300 D11 1.11183 -0.00276 0.04548 0.00564 0.05099 1.16282 D12 -2.17513 0.00078 0.09077 0.01222 0.10271 -2.07242 D13 3.07615 0.00170 0.02683 -0.00218 0.02491 3.10106 D14 -0.06666 0.00176 0.02715 0.00466 0.03205 -0.03460 D15 0.08314 -0.00180 -0.01854 -0.00880 -0.02758 0.05556 D16 -3.05967 -0.00174 -0.01822 -0.00197 -0.02044 -3.08010 D17 -2.99244 0.00004 0.00650 -0.00375 0.00274 -2.98969 D18 0.14833 0.00004 0.00690 -0.00324 0.00366 0.15199 D19 0.15034 -0.00002 0.00619 -0.01040 -0.00421 0.14612 D20 -2.99208 -0.00002 0.00659 -0.00989 -0.00330 -2.99538 D21 3.13180 -0.00004 0.00033 -0.00082 -0.00049 3.13132 D22 -0.00666 0.00002 -0.00016 0.00200 0.00184 -0.00483 D23 -0.00901 -0.00004 -0.00005 -0.00131 -0.00135 -0.01036 D24 3.13571 0.00002 -0.00054 0.00151 0.00097 3.13669 D25 -3.13119 0.00001 0.00011 -0.00069 -0.00058 -3.13177 D26 0.02357 0.00001 0.00042 -0.00115 -0.00073 0.02285 D27 0.00958 0.00001 0.00050 -0.00018 0.00032 0.00990 D28 -3.11884 0.00001 0.00082 -0.00064 0.00018 -3.11866 D29 0.00261 0.00004 -0.00042 0.00201 0.00158 0.00419 D30 -3.14126 0.00006 -0.00062 0.00363 0.00302 -3.13825 D31 3.14105 -0.00001 0.00007 -0.00083 -0.00076 3.14029 D32 -0.00282 0.00000 -0.00012 0.00080 0.00067 -0.00214 D33 0.00345 -0.00002 0.00044 -0.00119 -0.00074 0.00270 D34 3.13692 0.00004 -0.00070 0.00316 0.00246 3.13938 D35 -3.13586 -0.00004 0.00063 -0.00282 -0.00218 -3.13805 D36 -0.00239 0.00002 -0.00050 0.00152 0.00102 -0.00137 D37 -0.00285 -0.00000 0.00001 -0.00028 -0.00027 -0.00313 D38 3.13055 0.00005 -0.00104 0.00359 0.00255 3.13311 D39 -3.13633 -0.00006 0.00115 -0.00462 -0.00347 -3.13981 D40 -0.00293 -0.00001 0.00010 -0.00075 -0.00065 -0.00358 D41 -0.00380 0.00001 -0.00049 0.00096 0.00047 -0.00333 D42 3.12468 0.00001 -0.00081 0.00144 0.00063 3.12531 D43 -3.13724 -0.00004 0.00056 -0.00290 -0.00234 -3.13958 D44 -0.00876 -0.00005 0.00024 -0.00242 -0.00219 -0.01094 D45 -3.12952 -0.00003 0.00063 -0.00304 -0.00241 -3.13193 D46 0.02450 -0.00002 0.00070 -0.00387 -0.00317 0.02133 D47 0.01020 -0.00002 0.00069 -0.00174 -0.00106 0.00914 D48 -3.11896 -0.00001 0.00075 -0.00257 -0.00182 -3.12078 D49 3.12937 0.00003 -0.00047 0.00260 0.00213 3.13150 D50 -0.00541 -0.00003 0.00029 -0.00054 -0.00025 -0.00566 D51 -0.01044 0.00001 -0.00052 0.00137 0.00084 -0.00959 D52 3.13797 -0.00004 0.00024 -0.00177 -0.00153 3.13643 D53 -0.00322 -0.00000 -0.00027 0.00029 0.00002 -0.00320 D54 -3.14085 0.00005 -0.00067 0.00230 0.00163 -3.13922 D55 3.12602 -0.00001 -0.00033 0.00110 0.00077 3.12679 D56 -0.01161 0.00003 -0.00073 0.00312 0.00239 -0.00923 D57 -0.00385 0.00002 -0.00033 0.00159 0.00126 -0.00260 D58 3.14060 0.00008 -0.00099 0.00471 0.00372 -3.13887 D59 3.13377 -0.00002 0.00007 -0.00044 -0.00037 3.13340 D60 -0.00497 0.00003 -0.00059 0.00268 0.00209 -0.00287 D61 0.00364 -0.00003 0.00050 -0.00196 -0.00147 0.00218 D62 -3.14004 0.00007 -0.00080 0.00371 0.00291 -3.13713 D63 -3.14081 -0.00009 0.00115 -0.00508 -0.00393 3.13844 D64 -0.00131 0.00001 -0.00014 0.00058 0.00044 -0.00087 D65 0.00364 0.00001 -0.00006 0.00048 0.00041 0.00406 D66 3.13838 0.00006 -0.00083 0.00365 0.00281 3.14119 D67 -3.13586 -0.00009 0.00122 -0.00517 -0.00394 -3.13981 D68 -0.00113 -0.00003 0.00045 -0.00200 -0.00155 -0.00267 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.107236 0.001800 NO RMS Displacement 0.034701 0.001200 NO Predicted change in Energy=-8.123681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216932 -0.571799 -0.061596 2 6 0 0.910568 0.151881 -0.174608 3 6 0 2.162927 -0.160060 0.551192 4 6 0 2.632304 0.571539 1.576763 5 6 0 3.834590 0.310688 2.381670 6 6 0 4.061486 1.087996 3.531478 7 6 0 5.177875 0.877030 4.338931 8 6 0 6.099946 -0.117342 4.010957 9 6 0 5.894587 -0.894310 2.866771 10 6 0 4.779233 -0.682848 2.061818 11 1 0 4.646372 -1.287148 1.169067 12 1 0 6.611413 -1.666145 2.598515 13 1 0 6.972793 -0.284046 4.636315 14 1 0 5.327592 1.490120 5.223810 15 1 0 3.345722 1.864022 3.793351 16 1 0 2.072341 1.461294 1.866556 17 6 0 -1.513812 -0.309716 -0.702708 18 6 0 -1.708527 0.686827 -1.678169 19 6 0 -2.962222 0.898415 -2.243507 20 6 0 -4.056079 0.118938 -1.854109 21 6 0 -3.880084 -0.877581 -0.893968 22 6 0 -2.623326 -1.088712 -0.328820 23 1 0 -2.492979 -1.867162 0.419625 24 1 0 -4.720713 -1.493450 -0.585164 25 1 0 -5.032865 0.285757 -2.299926 26 1 0 -3.088102 1.672147 -2.996516 27 1 0 -0.869548 1.294327 -2.005137 28 1 0 -0.192626 -1.456564 0.575389 29 1 0 0.900352 1.072034 -0.760416 30 1 0 2.670054 -1.086131 0.276939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344522 0.000000 3 C 2.491740 1.480708 0.000000 4 C 3.479884 2.491544 1.344377 0.000000 5 C 4.812812 3.887118 2.523234 1.470173 0.000000 6 C 5.828375 4.953753 3.747568 2.475923 1.406323 7 C 7.111096 6.253622 4.951003 3.768663 2.440497 8 C 7.529620 6.672413 5.241366 4.292365 2.823052 9 C 6.784543 5.931691 4.452676 3.802016 2.435351 10 C 5.429815 4.545872 3.066000 2.533391 1.407754 11 H 5.067344 4.222854 2.796354 2.770813 2.163904 12 H 7.409459 6.595079 5.123363 4.678088 3.415500 13 H 8.593330 7.751490 6.311768 5.378915 3.909661 14 H 7.932766 7.102388 5.879758 4.627020 3.420216 15 H 5.786738 4.960454 4.000938 2.663219 2.155152 16 H 3.618288 2.688983 2.089779 1.090505 2.166739 17 C 1.470241 2.523802 3.887554 4.812783 6.205135 18 C 2.534227 3.067005 4.547024 5.426850 6.881128 19 C 3.802484 4.453780 5.932779 6.782333 8.242229 20 C 4.292932 5.243032 6.673781 7.530618 8.957748 21 C 3.768956 4.952536 6.254703 7.114469 8.465104 22 C 2.475750 3.748500 4.954294 5.831752 7.142111 23 H 2.662692 4.001721 4.960743 5.792647 6.973577 24 H 4.626836 5.881071 7.103079 7.937567 9.233105 25 H 5.379473 6.313421 7.752874 8.594487 10.027448 26 H 4.678960 5.124816 6.596706 7.406030 8.871422 27 H 2.772306 2.797290 4.224448 5.061166 6.506960 28 H 1.090481 2.089647 2.688892 3.618865 4.754398 29 H 2.106860 1.090851 2.198287 2.951705 4.366017 30 H 2.951920 2.198263 1.090871 2.106855 2.781572 6 7 8 9 10 6 C 0.000000 7 C 1.393848 0.000000 8 C 2.416208 1.395191 0.000000 9 C 2.780581 2.412173 1.398218 0.000000 10 C 2.410591 2.788795 2.421409 1.391647 0.000000 11 H 3.400645 3.874817 3.399657 2.143494 1.086203 12 H 3.867536 3.398796 2.157633 1.086981 2.147510 13 H 3.402774 2.158302 1.086611 2.160147 3.405699 14 H 2.151446 1.086879 2.156729 3.400386 3.875653 15 H 1.087710 2.151417 3.399839 3.868289 3.397014 16 H 2.620689 4.012274 4.828266 4.599877 3.458719 17 C 7.139039 8.461983 8.956839 8.244229 6.883622 18 C 7.784241 9.146814 9.694592 8.997991 7.612789 19 C 9.094991 10.468530 11.057711 10.381324 8.998130 20 C 9.789713 11.144252 11.730289 11.060251 9.697427 21 C 9.301429 10.607003 11.146177 10.473187 9.151960 22 C 8.020390 9.301116 9.791460 9.099695 7.789593 23 H 7.834385 9.040661 9.476175 8.791259 7.548806 24 H 10.036813 11.306986 11.836582 11.178526 9.895078 25 H 10.833101 12.193573 12.803485 12.144815 10.781478 26 H 9.699100 11.080044 11.693040 11.029667 9.645088 27 H 7.416992 8.774546 9.314507 8.618535 7.235888 28 H 5.771543 6.960761 7.293361 6.528456 5.246665 29 H 5.330420 6.658722 7.156564 6.478070 5.107870 30 H 4.153905 5.161680 5.161938 4.140247 2.792323 11 12 13 14 15 11 H 0.000000 12 H 2.459339 0.000000 13 H 4.294213 2.488659 0.000000 14 H 4.961676 4.301439 2.489880 0.000000 15 H 4.302142 4.955244 4.298887 2.472615 0.000000 16 H 3.829629 5.560558 5.893404 4.676392 2.344403 17 C 6.512049 8.874528 10.026380 9.228642 6.968124 18 C 7.237961 9.646135 10.778712 9.888861 7.541137 19 C 8.620502 11.030713 12.142269 11.172822 8.784430 20 C 9.319298 11.696485 12.803282 11.833442 9.472369 21 C 8.782044 11.085611 12.195132 11.305508 9.038784 22 C 7.425062 9.704799 10.834461 10.034897 7.832015 23 H 7.201972 9.363649 10.482727 9.773068 7.706762 24 H 9.532165 11.772116 12.863304 11.983919 9.772992 25 H 10.401710 12.782561 13.877029 12.860644 10.479487 26 H 9.269930 11.684570 12.779219 11.765663 9.355918 27 H 6.867674 9.269454 10.397233 9.523684 7.191349 28 H 4.878223 7.101543 8.319204 7.795099 5.822497 29 H 4.829214 7.169119 8.236395 7.455617 5.229137 30 H 2.177644 4.610905 6.177464 6.178277 4.639513 16 17 18 19 20 16 H 0.000000 17 C 4.753745 0.000000 18 C 5.240214 1.408026 0.000000 19 C 6.523517 2.435474 1.391448 0.000000 20 C 7.294025 2.823577 2.421663 1.398477 0.000000 21 C 6.965787 2.440961 2.788907 2.412029 1.394953 22 C 5.776806 1.406289 2.410423 2.780207 2.416135 23 H 5.832184 2.155002 3.396905 3.867929 3.399667 24 H 7.803014 3.420417 3.875762 3.400501 2.156792 25 H 8.320181 3.910170 3.405680 2.160114 1.086597 26 H 7.093949 3.415806 2.147585 1.086982 2.157437 27 H 4.865449 2.164336 1.086209 2.143094 3.399754 28 H 3.912938 2.166638 3.459856 4.600300 4.828139 29 H 2.902768 2.782220 2.792294 4.141157 5.164374 30 H 3.061620 4.366608 5.112514 6.481790 7.157822 21 22 23 24 25 21 C 0.000000 22 C 1.394062 0.000000 23 H 2.151478 1.087724 0.000000 24 H 1.086882 2.151409 2.472258 0.000000 25 H 2.158466 3.402985 4.299074 2.490667 0.000000 26 H 3.398390 3.867165 4.954886 4.301283 2.487854 27 H 3.874946 3.400684 4.302326 4.961803 4.293870 28 H 4.011430 2.619391 2.341896 4.674592 5.893304 29 H 5.164436 4.155888 4.641773 6.181326 6.179918 30 H 6.657238 5.327928 5.223722 7.452018 8.237552 26 27 28 29 30 26 H 0.000000 27 H 2.459180 0.000000 28 H 5.561575 3.832067 0.000000 29 H 4.611729 2.175153 3.061500 0.000000 30 H 7.174955 4.837689 2.901936 2.977520 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3264128 0.1447981 0.1443161 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0719924978 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002419 0.001036 0.004316 Rot= 1.000000 -0.000013 -0.000080 0.000060 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102263373 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328192 -0.002586899 -0.003605762 2 6 -0.001007676 0.004876970 0.003781044 3 6 -0.002895416 -0.004879383 0.002607407 4 6 0.002447535 0.002602331 -0.002810115 5 6 -0.000110558 0.000053870 0.000006343 6 6 -0.000054109 -0.000032266 -0.000071509 7 6 0.000088838 -0.000080289 0.000045946 8 6 0.000009660 0.000021789 0.000079028 9 6 -0.000059234 -0.000031650 -0.000020764 10 6 0.000086616 -0.000013804 0.000014012 11 1 0.000017755 -0.000032499 0.000011593 12 1 0.000009722 0.000006205 -0.000017123 13 1 0.000010545 0.000004321 -0.000021816 14 1 -0.000018901 0.000042011 -0.000021158 15 1 0.000005212 0.000020513 0.000012568 16 1 -0.000030054 0.000001394 -0.000006291 17 6 -0.000029505 0.000033550 0.000038830 18 6 0.000075929 -0.000018203 0.000065185 19 6 -0.000179294 -0.000061013 -0.000009248 20 6 0.000084562 0.000119129 -0.000089679 21 6 0.000069741 -0.000092083 0.000013350 22 6 0.000026769 0.000002765 0.000012348 23 1 -0.000026361 -0.000003573 0.000018566 24 1 0.000001202 0.000006047 0.000021412 25 1 -0.000016902 -0.000013460 0.000030164 26 1 0.000065620 0.000021826 0.000000730 27 1 -0.000004680 0.000011120 -0.000005788 28 1 -0.000016634 0.000000966 0.000051830 29 1 0.000170282 0.000037317 -0.000000708 30 1 -0.000048857 -0.000017002 -0.000130396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004879383 RMS 0.001156745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004696823 RMS 0.000553101 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 22 out of 31 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= -9.28D-05 DEPred=-8.12D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.9424D+00 4.4236D-01 Trust test= 1.14D+00 RLast= 1.47D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 Eigenvalues --- 0.00143 0.00161 0.00754 0.01576 0.01635 Eigenvalues --- 0.01754 0.01756 0.01762 0.01764 0.01801 Eigenvalues --- 0.01947 0.02083 0.02125 0.02208 0.02307 Eigenvalues --- 0.02347 0.02411 0.02440 0.02560 0.02641 Eigenvalues --- 0.02653 0.02699 0.02741 0.02770 0.02836 Eigenvalues --- 0.03215 0.11951 0.12048 0.12874 0.13767 Eigenvalues --- 0.14351 0.15002 0.15538 0.15826 0.15864 Eigenvalues --- 0.15976 0.16001 0.16006 0.16035 0.16080 Eigenvalues --- 0.16881 0.18257 0.20487 0.21351 0.21655 Eigenvalues --- 0.21978 0.22018 0.22144 0.22352 0.23549 Eigenvalues --- 0.24876 0.25609 0.31920 0.33137 0.33831 Eigenvalues --- 0.34451 0.34788 0.34801 0.34807 0.34812 Eigenvalues --- 0.34815 0.34820 0.34824 0.34826 0.34830 Eigenvalues --- 0.34870 0.34998 0.35326 0.35603 0.36427 Eigenvalues --- 0.38295 0.38392 0.39806 0.40252 0.41035 Eigenvalues --- 0.41824 0.42133 0.43130 0.43597 0.44454 Eigenvalues --- 0.49398 0.60382 0.646221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.27848628D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04914 -0.04914 Iteration 1 RMS(Cart)= 0.01320594 RMS(Int)= 0.00004895 Iteration 2 RMS(Cart)= 0.00008034 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54078 -0.00006 -0.00004 -0.00016 -0.00020 2.54058 R2 2.77835 -0.00010 0.00002 -0.00026 -0.00024 2.77811 R3 2.06071 0.00003 -0.00002 0.00010 0.00008 2.06079 R4 2.79813 -0.00012 0.00004 -0.00022 -0.00019 2.79795 R5 2.06141 0.00003 0.00000 0.00019 0.00019 2.06160 R6 2.54050 0.00010 -0.00001 0.00004 0.00003 2.54053 R7 2.06145 0.00002 -0.00001 0.00018 0.00018 2.06162 R8 2.77822 0.00000 0.00001 -0.00010 -0.00009 2.77814 R9 2.06076 0.00001 -0.00001 0.00007 0.00005 2.06081 R10 2.65757 -0.00002 0.00002 -0.00008 -0.00006 2.65751 R11 2.66027 0.00010 -0.00000 0.00020 0.00020 2.66047 R12 2.63399 0.00008 0.00000 0.00019 0.00019 2.63418 R13 2.05547 0.00001 0.00000 0.00003 0.00004 2.05551 R14 2.63653 -0.00002 -0.00001 -0.00008 -0.00009 2.63644 R15 2.05390 0.00000 0.00000 0.00001 0.00002 2.05392 R16 2.64225 0.00004 0.00001 0.00008 0.00009 2.64234 R17 2.05340 -0.00000 -0.00000 -0.00001 -0.00002 2.05338 R18 2.62983 -0.00002 -0.00000 -0.00007 -0.00007 2.62976 R19 2.05410 0.00001 0.00000 0.00001 0.00002 2.05411 R20 2.05263 0.00001 0.00001 0.00001 0.00001 2.05264 R21 2.66078 -0.00005 -0.00003 -0.00009 -0.00011 2.66067 R22 2.65750 -0.00004 0.00001 -0.00009 -0.00007 2.65743 R23 2.62946 0.00004 0.00003 0.00007 0.00010 2.62956 R24 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R25 2.64274 -0.00008 -0.00004 -0.00015 -0.00019 2.64255 R26 2.05410 0.00001 0.00000 0.00002 0.00002 2.05412 R27 2.63608 0.00009 0.00002 0.00018 0.00020 2.63628 R28 2.05337 0.00000 0.00000 -0.00000 0.00000 2.05337 R29 2.63440 -0.00005 -0.00001 -0.00010 -0.00011 2.63429 R30 2.05391 0.00000 -0.00000 0.00001 0.00001 2.05392 R31 2.05550 0.00001 0.00000 0.00002 0.00003 2.05553 A1 2.22321 0.00002 0.00006 0.00017 0.00023 2.22345 A2 2.05682 -0.00000 -0.00008 -0.00007 -0.00015 2.05667 A3 2.00315 -0.00001 0.00002 -0.00010 -0.00009 2.00306 A4 2.15876 0.00019 -0.00005 0.00078 0.00071 2.15947 A5 2.08438 0.00029 0.00033 0.00071 0.00102 2.08540 A6 2.03628 -0.00030 -0.00003 -0.00149 -0.00154 2.03474 A7 2.15866 0.00023 0.00004 0.00075 0.00077 2.15943 A8 2.03622 -0.00028 -0.00007 -0.00132 -0.00141 2.03481 A9 2.08456 0.00023 0.00029 0.00056 0.00083 2.08539 A10 2.22261 0.00003 0.00009 0.00034 0.00043 2.22304 A11 2.05721 -0.00004 -0.00008 -0.00040 -0.00048 2.05673 A12 2.00336 0.00001 -0.00001 0.00006 0.00004 2.00340 A13 2.07316 -0.00001 -0.00001 -0.00011 -0.00012 2.07304 A14 2.15266 0.00007 0.00006 0.00032 0.00038 2.15305 A15 2.05736 -0.00006 -0.00005 -0.00021 -0.00026 2.05710 A16 2.11671 0.00003 0.00005 0.00011 0.00015 2.11686 A17 2.07717 0.00000 -0.00001 0.00008 0.00006 2.07724 A18 2.08929 -0.00003 -0.00003 -0.00018 -0.00021 2.08907 A19 2.09558 0.00002 -0.00001 0.00009 0.00008 2.09566 A20 2.09046 -0.00005 -0.00003 -0.00034 -0.00037 2.09008 A21 2.09714 0.00003 0.00004 0.00026 0.00030 2.09744 A22 2.08443 -0.00003 -0.00003 -0.00017 -0.00020 2.08423 A23 2.10010 0.00003 0.00003 0.00015 0.00018 2.10028 A24 2.09865 0.00000 0.00000 0.00002 0.00002 2.09867 A25 2.10204 0.00002 0.00003 0.00011 0.00014 2.10217 A26 2.09402 -0.00001 -0.00000 0.00006 0.00006 2.09408 A27 2.08712 -0.00002 -0.00003 -0.00017 -0.00020 2.08692 A28 2.11020 0.00002 0.00001 0.00010 0.00011 2.11031 A29 2.09129 0.00002 0.00004 0.00021 0.00025 2.09154 A30 2.08162 -0.00005 -0.00005 -0.00028 -0.00034 2.08128 A31 2.15345 -0.00003 -0.00001 0.00001 0.00001 2.15346 A32 2.07289 -0.00002 0.00003 -0.00015 -0.00011 2.07277 A33 2.05685 0.00004 -0.00002 0.00013 0.00011 2.05696 A34 2.11029 -0.00000 0.00001 0.00002 0.00003 2.11032 A35 2.09159 0.00001 -0.00002 0.00014 0.00012 2.09170 A36 2.08125 -0.00001 0.00001 -0.00015 -0.00014 2.08111 A37 2.10233 -0.00002 0.00001 -0.00008 -0.00007 2.10226 A38 2.08753 -0.00006 -0.00005 -0.00044 -0.00049 2.08704 A39 2.09331 0.00008 0.00004 0.00052 0.00056 2.09387 A40 2.08420 -0.00000 -0.00002 -0.00001 -0.00003 2.08417 A41 2.09823 0.00004 0.00001 0.00027 0.00028 2.09851 A42 2.10074 -0.00003 0.00001 -0.00025 -0.00025 2.10050 A43 2.09551 0.00002 0.00000 0.00010 0.00010 2.09561 A44 2.09760 0.00000 0.00002 0.00003 0.00005 2.09764 A45 2.09008 -0.00002 -0.00002 -0.00013 -0.00015 2.08993 A46 2.11716 -0.00004 0.00002 -0.00015 -0.00014 2.11702 A47 2.07697 0.00004 0.00002 0.00025 0.00027 2.07723 A48 2.08905 -0.00001 -0.00003 -0.00010 -0.00013 2.08892 D1 3.09999 0.00116 0.00135 -0.00161 -0.00026 3.09973 D2 0.05466 -0.00121 -0.00119 -0.00145 -0.00264 0.05201 D3 -0.03747 0.00120 0.00146 -0.00037 0.00109 -0.03637 D4 -3.08280 -0.00117 -0.00108 -0.00021 -0.00129 -3.08409 D5 0.13729 0.00001 -0.00007 -0.00551 -0.00558 0.13171 D6 -3.00377 0.00001 -0.00014 -0.00571 -0.00585 -3.00962 D7 -3.00833 -0.00003 -0.00018 -0.00672 -0.00690 -3.01522 D8 0.13379 -0.00003 -0.00025 -0.00692 -0.00717 0.12662 D9 -1.88495 -0.00470 0.00000 0.00000 0.00000 -1.88495 D10 1.16300 -0.00237 0.00254 -0.00013 0.00241 1.16540 D11 1.16282 -0.00236 0.00251 -0.00006 0.00245 1.16527 D12 -2.07242 -0.00003 0.00505 -0.00018 0.00486 -2.06756 D13 3.10106 0.00113 0.00122 -0.00227 -0.00104 3.10002 D14 -0.03460 0.00116 0.00158 -0.00312 -0.00154 -0.03614 D15 0.05556 -0.00123 -0.00136 -0.00204 -0.00340 0.05216 D16 -3.08010 -0.00120 -0.00100 -0.00289 -0.00390 -3.08400 D17 -2.98969 -0.00001 0.00013 -0.01652 -0.01638 -3.00608 D18 0.15199 -0.00001 0.00018 -0.01705 -0.01687 0.13511 D19 0.14612 -0.00003 -0.00021 -0.01570 -0.01590 0.13022 D20 -2.99538 -0.00004 -0.00016 -0.01623 -0.01639 -3.01178 D21 3.13132 0.00000 -0.00002 0.00095 0.00092 3.13224 D22 -0.00483 -0.00001 0.00009 -0.00039 -0.00030 -0.00512 D23 -0.01036 0.00001 -0.00007 0.00146 0.00139 -0.00897 D24 3.13669 -0.00001 0.00005 0.00012 0.00017 3.13685 D25 -3.13177 0.00000 -0.00003 -0.00048 -0.00051 -3.13228 D26 0.02285 -0.00001 -0.00004 -0.00250 -0.00253 0.02031 D27 0.00990 0.00000 0.00002 -0.00101 -0.00100 0.00891 D28 -3.11866 -0.00001 0.00001 -0.00303 -0.00302 -3.12168 D29 0.00419 -0.00001 0.00008 -0.00079 -0.00071 0.00348 D30 -3.13825 -0.00002 0.00015 -0.00165 -0.00150 -3.13975 D31 3.14029 0.00001 -0.00004 0.00056 0.00052 3.14081 D32 -0.00214 -0.00001 0.00003 -0.00030 -0.00027 -0.00241 D33 0.00270 0.00000 -0.00004 -0.00035 -0.00039 0.00231 D34 3.13938 -0.00001 0.00012 -0.00059 -0.00047 3.13891 D35 -3.13805 0.00002 -0.00011 0.00051 0.00040 -3.13764 D36 -0.00137 0.00000 0.00005 0.00027 0.00032 -0.00104 D37 -0.00313 0.00001 -0.00001 0.00079 0.00078 -0.00235 D38 3.13311 -0.00001 0.00013 0.00045 0.00058 3.13368 D39 -3.13981 0.00002 -0.00017 0.00103 0.00085 -3.13895 D40 -0.00358 0.00000 -0.00003 0.00069 0.00065 -0.00292 D41 -0.00333 -0.00001 0.00002 -0.00009 -0.00007 -0.00340 D42 3.12531 0.00000 0.00003 0.00191 0.00194 3.12725 D43 -3.13958 0.00001 -0.00012 0.00024 0.00013 -3.13945 D44 -0.01094 0.00002 -0.00011 0.00225 0.00214 -0.00880 D45 -3.13193 -0.00001 -0.00012 -0.00079 -0.00091 -3.13284 D46 0.02133 -0.00001 -0.00016 -0.00120 -0.00135 0.01998 D47 0.00914 -0.00000 -0.00005 -0.00059 -0.00065 0.00850 D48 -3.12078 -0.00000 -0.00009 -0.00100 -0.00108 -3.12187 D49 3.13150 0.00001 0.00010 0.00093 0.00104 3.13254 D50 -0.00566 0.00002 -0.00001 0.00112 0.00111 -0.00455 D51 -0.00959 0.00001 0.00004 0.00074 0.00078 -0.00881 D52 3.13643 0.00001 -0.00008 0.00093 0.00086 3.13729 D53 -0.00320 -0.00000 0.00000 0.00014 0.00015 -0.00306 D54 -3.13922 -0.00000 0.00008 -0.00042 -0.00034 -3.13956 D55 3.12679 -0.00000 0.00004 0.00055 0.00058 3.12737 D56 -0.00923 -0.00000 0.00012 -0.00002 0.00009 -0.00913 D57 -0.00260 -0.00000 0.00006 0.00018 0.00024 -0.00235 D58 -3.13887 -0.00001 0.00018 -0.00099 -0.00081 -3.13968 D59 3.13340 0.00000 -0.00002 0.00075 0.00073 3.13413 D60 -0.00287 -0.00001 0.00010 -0.00042 -0.00032 -0.00319 D61 0.00218 0.00001 -0.00007 -0.00004 -0.00011 0.00207 D62 -3.13713 -0.00001 0.00014 -0.00129 -0.00114 -3.13828 D63 3.13844 0.00002 -0.00019 0.00114 0.00094 3.13939 D64 -0.00087 -0.00000 0.00002 -0.00011 -0.00009 -0.00096 D65 0.00406 -0.00001 0.00002 -0.00043 -0.00041 0.00364 D66 3.14119 -0.00001 0.00014 -0.00062 -0.00049 3.14070 D67 -3.13981 0.00001 -0.00019 0.00081 0.00061 -3.13919 D68 -0.00267 0.00001 -0.00008 0.00062 0.00054 -0.00214 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.039182 0.001800 NO RMS Displacement 0.013211 0.001200 NO Predicted change in Energy=-2.132007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216313 -0.571291 -0.063713 2 6 0 0.909604 0.155147 -0.173507 3 6 0 2.162825 -0.156262 0.550833 4 6 0 2.631269 0.571994 1.579228 5 6 0 3.833785 0.310174 2.383390 6 6 0 4.069390 1.097032 3.524884 7 6 0 5.186966 0.886726 4.331038 8 6 0 6.101196 -0.117218 4.010568 9 6 0 5.886479 -0.904758 2.875305 10 6 0 4.770303 -0.693669 2.071454 11 1 0 4.629645 -1.307882 1.186689 12 1 0 6.596767 -1.684630 2.612934 13 1 0 6.975130 -0.283251 4.634568 14 1 0 5.343742 1.508555 5.208578 15 1 0 3.360156 1.881001 3.780883 16 1 0 2.070019 1.460053 1.871821 17 6 0 -1.513691 -0.309467 -0.703628 18 6 0 -1.712163 0.694977 -1.670101 19 6 0 -2.966105 0.905162 -2.235548 20 6 0 -4.056336 0.116452 -1.855034 21 6 0 -3.876553 -0.887714 -0.903450 22 6 0 -2.619689 -1.097313 -0.338108 23 1 0 -2.486732 -1.881471 0.403911 24 1 0 -4.714577 -1.510153 -0.600770 25 1 0 -5.033586 0.282439 -2.300144 26 1 0 -3.094441 1.685509 -2.981298 27 1 0 -0.876079 1.310268 -1.989843 28 1 0 -0.190434 -1.458002 0.570571 29 1 0 0.899244 1.076722 -0.757257 30 1 0 2.672518 -1.079132 0.270250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344416 0.000000 3 C 2.492030 1.480610 0.000000 4 C 3.480672 2.491982 1.344393 0.000000 5 C 4.813376 3.887492 2.523477 1.470126 0.000000 6 C 5.833401 4.954744 3.748428 2.475769 1.406294 7 C 7.115833 6.254755 4.952091 3.768700 2.440664 8 C 7.531060 6.673327 5.242333 4.292647 2.823388 9 C 6.781821 5.931942 4.452979 3.802237 2.435486 10 C 5.425888 4.545915 3.065948 2.533704 1.407860 11 H 5.058594 4.222475 2.795665 2.771557 2.164161 12 H 7.404189 6.594911 5.123281 4.678255 3.415553 13 H 8.594979 7.752444 6.312788 5.379189 3.909987 14 H 7.939586 7.103530 5.880853 4.626753 3.420201 15 H 5.795324 4.961952 4.002157 2.663092 2.155181 16 H 3.619387 2.689369 2.089520 1.090533 2.166749 17 C 1.470113 2.523738 3.887661 4.813429 6.205573 18 C 2.534065 3.066737 4.546723 5.425742 6.880146 19 C 3.802386 4.453724 5.932660 6.781896 8.241790 20 C 4.292738 5.243051 6.673869 7.531649 8.958559 21 C 3.768639 4.952543 6.254922 7.116614 8.466852 22 C 2.475522 3.748554 4.954618 5.833981 7.143872 23 H 2.662715 4.002040 4.961483 5.796102 6.976431 24 H 4.626475 5.881087 7.103370 7.940351 9.235437 25 H 5.379275 6.313501 7.752990 8.595544 10.028287 26 H 4.678575 5.124263 6.595977 7.404193 8.869709 27 H 2.772279 2.796792 4.223823 5.058143 6.504474 28 H 1.090524 2.089494 2.689377 3.619431 4.754693 29 H 2.107467 1.090950 2.197268 2.951919 4.366096 30 H 2.952080 2.197324 1.090965 2.107449 2.782818 6 7 8 9 10 6 C 0.000000 7 C 1.393948 0.000000 8 C 2.416305 1.395143 0.000000 9 C 2.780456 2.412032 1.398265 0.000000 10 C 2.410466 2.788723 2.421514 1.391612 0.000000 11 H 3.400684 3.874770 3.399623 2.143260 1.086210 12 H 3.867419 3.398720 2.157719 1.086990 2.147364 13 H 3.402926 2.158358 1.086602 2.160194 3.405768 14 H 2.151314 1.086888 2.156874 3.400413 3.875586 15 H 1.087729 2.151392 3.399844 3.868183 3.396996 16 H 2.619520 4.011460 4.828293 4.600510 3.459756 17 C 7.143482 8.466259 8.958074 8.241702 6.880209 18 C 7.783050 9.145951 9.694238 8.997735 7.612486 19 C 9.094920 10.468666 11.057810 10.380986 8.997697 20 C 9.794512 11.148966 11.731809 11.057963 9.694491 21 C 9.310605 10.615832 11.148844 10.468815 9.146357 22 C 8.030046 9.310274 9.794152 9.094944 7.783374 23 H 7.848228 9.053778 9.480141 8.784784 7.540301 24 H 10.048706 11.318494 11.840002 11.172824 9.887891 25 H 10.837835 12.198255 12.805006 12.142592 10.778678 26 H 9.695214 11.076552 11.691696 11.030240 9.645983 27 H 7.410488 8.768890 9.312626 8.620220 7.238199 28 H 5.779469 6.968163 7.294922 6.522788 5.238872 29 H 5.327942 6.656681 7.156672 6.480300 5.110870 30 H 4.156872 5.164983 5.164406 4.140805 2.791706 11 12 13 14 15 11 H 0.000000 12 H 2.458797 0.000000 13 H 4.294070 2.488780 0.000000 14 H 4.961638 4.301613 2.490278 0.000000 15 H 4.302374 4.955147 4.298931 2.472174 0.000000 16 H 3.831783 5.561451 5.893386 4.674780 2.342257 17 C 6.504668 8.869621 10.027816 9.234921 6.975913 18 C 7.238178 9.645996 10.778444 9.887565 7.539781 19 C 8.620016 11.030109 12.142445 11.172854 8.784718 20 C 9.312737 11.691673 12.804996 11.840356 9.480587 21 C 8.769301 11.076573 12.198116 11.318694 9.054209 22 C 7.410951 9.695187 10.837470 10.048508 7.848247 23 H 7.182240 9.350320 10.487116 9.792519 7.729569 24 H 9.515797 11.760307 12.867140 12.001288 9.792860 25 H 10.395439 12.777824 13.878742 12.867525 10.487573 26 H 9.273295 11.686435 12.777859 11.760456 9.350247 27 H 6.874450 9.273532 10.395364 9.515396 7.181413 28 H 4.861615 7.091453 8.321143 7.806323 5.836243 29 H 4.835406 7.172518 8.236364 7.451928 5.224716 30 H 2.173139 4.610263 6.180062 6.182123 4.643250 16 17 18 19 20 16 H 0.000000 17 C 4.754693 0.000000 18 C 5.237886 1.407967 0.000000 19 C 6.522340 2.435489 1.391502 0.000000 20 C 7.295679 2.823506 2.421577 1.398377 0.000000 21 C 6.969638 2.440782 2.788772 2.412013 1.395057 22 C 5.780767 1.406250 2.410418 2.780321 2.416245 23 H 5.838195 2.155145 3.396994 3.868057 3.399733 24 H 7.808109 3.420219 3.875636 3.400500 2.156920 25 H 8.321854 3.910099 3.405729 2.160193 1.086597 26 H 7.090503 3.415623 2.147343 1.086993 2.157696 27 H 4.859462 2.164356 1.086211 2.143056 3.399618 28 H 3.913815 2.166500 3.459999 4.600347 4.827800 29 H 2.903395 2.783281 2.792573 4.141944 5.165753 30 H 3.061943 4.366368 5.112519 6.481552 7.157075 21 22 23 24 25 21 C 0.000000 22 C 1.394005 0.000000 23 H 2.151360 1.087738 0.000000 24 H 1.086889 2.151274 2.471953 0.000000 25 H 2.158411 3.402969 4.298940 2.490588 0.000000 26 H 3.398622 3.867291 4.955027 4.301629 2.488545 27 H 3.874819 3.400713 4.302494 4.961689 4.293900 28 H 4.010666 2.618602 2.340958 4.673609 5.892899 29 H 5.166104 4.157524 4.643711 6.183154 6.181412 30 H 6.656166 5.327090 5.222976 7.450747 8.236798 26 27 28 29 30 26 H 0.000000 27 H 2.458641 0.000000 28 H 5.561536 3.832642 0.000000 29 H 4.611561 2.173841 3.061920 0.000000 30 H 7.174511 4.838366 2.903487 2.974555 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3277429 0.1448513 0.1442034 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0524208581 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000017 -0.000160 -0.000033 Rot= 1.000000 0.000020 0.000037 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102265713 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001324880 -0.002519171 -0.003394722 2 6 -0.000849499 0.005082275 0.003649562 3 6 -0.002774400 -0.005073801 0.002537486 4 6 0.002310648 0.002535722 -0.002846703 5 6 -0.000034248 0.000030154 -0.000004385 6 6 -0.000000964 -0.000006953 -0.000052312 7 6 0.000045316 -0.000011331 0.000005661 8 6 -0.000004560 0.000041948 0.000043802 9 6 -0.000035583 -0.000001421 -0.000069477 10 6 0.000032553 -0.000037520 0.000059953 11 1 0.000036644 -0.000000363 0.000007228 12 1 0.000003815 -0.000000781 0.000005072 13 1 -0.000003828 -0.000010016 -0.000000068 14 1 -0.000011062 -0.000002189 0.000001006 15 1 -0.000000811 -0.000001611 0.000009151 16 1 -0.000005924 -0.000016015 0.000026309 17 6 0.000011533 -0.000013586 -0.000028457 18 6 0.000022647 -0.000017365 0.000018311 19 6 -0.000047082 -0.000013981 -0.000002691 20 6 0.000009150 0.000049535 0.000004888 21 6 0.000008278 -0.000011292 0.000015275 22 6 -0.000009175 0.000004243 0.000004790 23 1 0.000000908 -0.000001888 -0.000002825 24 1 0.000000227 -0.000002025 -0.000014358 25 1 -0.000001935 -0.000014533 -0.000003306 26 1 0.000010600 -0.000002070 -0.000003472 27 1 -0.000008008 0.000002871 -0.000002047 28 1 -0.000004380 0.000004844 0.000010630 29 1 0.000018043 -0.000000779 0.000023991 30 1 -0.000043782 0.000007100 0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005082275 RMS 0.001151258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004636519 RMS 0.000544669 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 22 out of 31 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= -2.34D-06 DEPred=-2.13D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.9424D+00 1.1110D-01 Trust test= 1.10D+00 RLast= 3.70D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00135 0.00144 0.00770 0.01580 0.01634 Eigenvalues --- 0.01754 0.01756 0.01762 0.01764 0.01829 Eigenvalues --- 0.01956 0.02092 0.02145 0.02208 0.02332 Eigenvalues --- 0.02406 0.02412 0.02437 0.02555 0.02651 Eigenvalues --- 0.02671 0.02695 0.02756 0.02801 0.02839 Eigenvalues --- 0.03226 0.11953 0.12054 0.12856 0.13681 Eigenvalues --- 0.14166 0.14834 0.15395 0.15786 0.15866 Eigenvalues --- 0.15973 0.16001 0.16006 0.16037 0.16085 Eigenvalues --- 0.16885 0.18108 0.20075 0.21346 0.21690 Eigenvalues --- 0.22002 0.22038 0.22200 0.22350 0.23477 Eigenvalues --- 0.24972 0.25717 0.31883 0.33125 0.34077 Eigenvalues --- 0.34440 0.34788 0.34802 0.34809 0.34812 Eigenvalues --- 0.34816 0.34820 0.34823 0.34827 0.34831 Eigenvalues --- 0.34871 0.35004 0.35491 0.35604 0.36321 Eigenvalues --- 0.38295 0.38396 0.39727 0.40016 0.41335 Eigenvalues --- 0.41826 0.42209 0.42983 0.43483 0.44499 Eigenvalues --- 0.49402 0.60374 0.644861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.31268382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29282 -0.29704 0.00422 Iteration 1 RMS(Cart)= 0.00388501 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54058 -0.00001 -0.00006 0.00002 -0.00004 2.54054 R2 2.77811 0.00000 -0.00007 0.00005 -0.00003 2.77809 R3 2.06079 0.00000 0.00003 -0.00001 0.00002 2.06081 R4 2.79795 -0.00001 -0.00006 0.00001 -0.00005 2.79790 R5 2.06160 -0.00001 0.00005 -0.00006 -0.00000 2.06159 R6 2.54053 0.00002 0.00001 0.00002 0.00003 2.54056 R7 2.06162 -0.00003 0.00005 -0.00008 -0.00003 2.06159 R8 2.77814 0.00003 -0.00003 -0.00003 -0.00006 2.77808 R9 2.06081 -0.00000 0.00002 -0.00001 0.00001 2.06082 R10 2.65751 -0.00002 -0.00002 -0.00002 -0.00003 2.65748 R11 2.66047 0.00005 0.00006 0.00006 0.00012 2.66059 R12 2.63418 0.00002 0.00006 0.00001 0.00006 2.63424 R13 2.05551 0.00000 0.00001 -0.00000 0.00001 2.05552 R14 2.63644 -0.00004 -0.00003 -0.00008 -0.00010 2.63633 R15 2.05392 -0.00000 0.00000 -0.00001 -0.00001 2.05392 R16 2.64234 0.00003 0.00003 0.00008 0.00010 2.64244 R17 2.05338 -0.00000 -0.00001 -0.00000 -0.00001 2.05337 R18 2.62976 -0.00003 -0.00002 -0.00008 -0.00010 2.62967 R19 2.05411 0.00000 0.00000 0.00000 0.00001 2.05412 R20 2.05264 -0.00001 0.00000 -0.00001 -0.00001 2.05263 R21 2.66067 -0.00001 -0.00003 -0.00002 -0.00005 2.66062 R22 2.65743 0.00001 -0.00002 0.00004 0.00002 2.65745 R23 2.62956 0.00002 0.00003 0.00005 0.00007 2.62963 R24 2.05264 -0.00000 0.00000 -0.00001 -0.00001 2.05263 R25 2.64255 -0.00002 -0.00005 -0.00003 -0.00008 2.64247 R26 2.05412 -0.00000 0.00001 -0.00000 0.00000 2.05412 R27 2.63628 0.00001 0.00006 -0.00002 0.00004 2.63632 R28 2.05337 0.00000 -0.00000 0.00000 0.00000 2.05337 R29 2.63429 -0.00000 -0.00003 0.00002 -0.00002 2.63427 R30 2.05392 -0.00000 0.00000 -0.00001 -0.00001 2.05392 R31 2.05553 -0.00000 0.00001 -0.00001 0.00000 2.05553 A1 2.22345 0.00004 0.00006 0.00015 0.00021 2.22366 A2 2.05667 -0.00002 -0.00004 -0.00006 -0.00009 2.05657 A3 2.00306 -0.00002 -0.00003 -0.00009 -0.00011 2.00295 A4 2.15947 0.00007 0.00021 -0.00007 0.00014 2.15961 A5 2.08540 0.00019 0.00027 -0.00004 0.00023 2.08563 A6 2.03474 -0.00009 -0.00045 0.00010 -0.00034 2.03440 A7 2.15943 0.00009 0.00022 -0.00001 0.00021 2.15964 A8 2.03481 -0.00010 -0.00041 -0.00003 -0.00043 2.03438 A9 2.08539 0.00019 0.00022 0.00002 0.00024 2.08563 A10 2.22304 0.00010 0.00012 0.00044 0.00056 2.22360 A11 2.05673 -0.00004 -0.00013 -0.00009 -0.00023 2.05650 A12 2.00340 -0.00007 0.00001 -0.00035 -0.00033 2.00307 A13 2.07304 -0.00007 -0.00003 -0.00027 -0.00031 2.07273 A14 2.15305 0.00011 0.00011 0.00039 0.00050 2.15355 A15 2.05710 -0.00004 -0.00007 -0.00012 -0.00019 2.05690 A16 2.11686 0.00003 0.00004 0.00013 0.00017 2.11703 A17 2.07724 -0.00001 0.00002 -0.00002 -0.00000 2.07724 A18 2.08907 -0.00002 -0.00006 -0.00011 -0.00017 2.08891 A19 2.09566 -0.00000 0.00002 -0.00004 -0.00001 2.09565 A20 2.09008 -0.00001 -0.00011 -0.00003 -0.00014 2.08994 A21 2.09744 0.00001 0.00008 0.00007 0.00015 2.09760 A22 2.08423 -0.00001 -0.00006 -0.00005 -0.00011 2.08412 A23 2.10028 0.00001 0.00005 0.00008 0.00013 2.10041 A24 2.09867 -0.00000 0.00001 -0.00003 -0.00002 2.09865 A25 2.10217 0.00001 0.00004 0.00006 0.00010 2.10228 A26 2.09408 -0.00001 0.00002 -0.00007 -0.00005 2.09403 A27 2.08692 -0.00000 -0.00006 0.00000 -0.00005 2.08687 A28 2.11031 0.00001 0.00003 0.00002 0.00005 2.11035 A29 2.09154 0.00003 0.00007 0.00019 0.00026 2.09180 A30 2.08128 -0.00004 -0.00009 -0.00021 -0.00031 2.08098 A31 2.15346 0.00002 0.00000 0.00010 0.00010 2.15356 A32 2.07277 -0.00001 -0.00004 -0.00003 -0.00007 2.07271 A33 2.05696 -0.00001 0.00003 -0.00007 -0.00004 2.05692 A34 2.11032 0.00000 0.00001 0.00002 0.00003 2.11034 A35 2.09170 0.00001 0.00004 0.00003 0.00006 2.09177 A36 2.08111 -0.00001 -0.00004 -0.00005 -0.00009 2.08102 A37 2.10226 0.00000 -0.00002 0.00003 0.00001 2.10228 A38 2.08704 -0.00001 -0.00014 -0.00002 -0.00016 2.08688 A39 2.09387 0.00001 0.00016 -0.00001 0.00015 2.09402 A40 2.08417 -0.00000 -0.00001 -0.00003 -0.00004 2.08413 A41 2.09851 0.00001 0.00008 0.00003 0.00011 2.09862 A42 2.10050 -0.00001 -0.00007 0.00000 -0.00007 2.10043 A43 2.09561 0.00000 0.00003 0.00000 0.00003 2.09564 A44 2.09764 -0.00001 0.00001 -0.00004 -0.00003 2.09761 A45 2.08993 0.00001 -0.00004 0.00004 0.00000 2.08993 A46 2.11702 0.00000 -0.00004 0.00005 0.00001 2.11703 A47 2.07723 -0.00000 0.00008 -0.00003 0.00005 2.07728 A48 2.08892 -0.00000 -0.00003 -0.00002 -0.00006 2.08887 D1 3.09973 0.00118 -0.00019 0.00085 0.00066 3.10038 D2 0.05201 -0.00116 -0.00067 0.00092 0.00025 0.05227 D3 -0.03637 0.00118 0.00019 0.00020 0.00040 -0.03598 D4 -3.08409 -0.00116 -0.00029 0.00028 -0.00000 -3.08409 D5 0.13171 -0.00001 -0.00163 -0.00059 -0.00221 0.12950 D6 -3.00962 -0.00000 -0.00170 -0.00041 -0.00211 -3.01173 D7 -3.01522 -0.00000 -0.00200 0.00004 -0.00196 -3.01719 D8 0.12662 -0.00000 -0.00208 0.00022 -0.00186 0.12477 D9 -1.88495 -0.00464 0.00000 0.00000 -0.00000 -1.88496 D10 1.16540 -0.00235 0.00049 -0.00023 0.00026 1.16566 D11 1.16527 -0.00235 0.00050 -0.00009 0.00042 1.16568 D12 -2.06756 -0.00006 0.00099 -0.00031 0.00068 -2.06688 D13 3.10002 0.00117 -0.00041 0.00058 0.00016 3.10018 D14 -0.03614 0.00118 -0.00059 0.00066 0.00007 -0.03607 D15 0.05216 -0.00116 -0.00088 0.00081 -0.00007 0.05209 D16 -3.08400 -0.00115 -0.00105 0.00089 -0.00016 -3.08416 D17 -3.00608 -0.00000 -0.00481 -0.00036 -0.00517 -3.01125 D18 0.13511 -0.00000 -0.00496 -0.00023 -0.00518 0.12993 D19 0.13022 -0.00001 -0.00464 -0.00044 -0.00508 0.12514 D20 -3.01178 -0.00001 -0.00479 -0.00031 -0.00509 -3.01687 D21 3.13224 -0.00000 0.00027 -0.00005 0.00022 3.13246 D22 -0.00512 0.00001 -0.00009 0.00042 0.00032 -0.00480 D23 -0.00897 -0.00000 0.00041 -0.00018 0.00023 -0.00874 D24 3.13685 0.00000 0.00004 0.00029 0.00033 3.13719 D25 -3.13228 -0.00000 -0.00015 -0.00027 -0.00042 -3.13270 D26 0.02031 0.00001 -0.00074 0.00047 -0.00027 0.02005 D27 0.00891 -0.00000 -0.00029 -0.00013 -0.00043 0.00848 D28 -3.12168 0.00001 -0.00088 0.00061 -0.00028 -3.12196 D29 0.00348 0.00000 -0.00021 0.00019 -0.00002 0.00345 D30 -3.13975 0.00001 -0.00045 0.00068 0.00023 -3.13952 D31 3.14081 -0.00000 0.00016 -0.00028 -0.00013 3.14068 D32 -0.00241 0.00000 -0.00008 0.00020 0.00012 -0.00229 D33 0.00231 0.00000 -0.00011 0.00011 0.00000 0.00232 D34 3.13891 0.00000 -0.00015 0.00044 0.00029 3.13920 D35 -3.13764 -0.00000 0.00013 -0.00037 -0.00025 -3.13789 D36 -0.00104 -0.00000 0.00009 -0.00005 0.00004 -0.00100 D37 -0.00235 -0.00001 0.00023 -0.00043 -0.00020 -0.00255 D38 3.13368 -0.00000 0.00016 0.00004 0.00019 3.13387 D39 -3.13895 -0.00001 0.00026 -0.00075 -0.00048 -3.13944 D40 -0.00292 -0.00000 0.00019 -0.00029 -0.00009 -0.00301 D41 -0.00340 0.00001 -0.00002 0.00044 0.00042 -0.00298 D42 3.12725 -0.00000 0.00057 -0.00029 0.00027 3.12753 D43 -3.13945 0.00000 0.00005 -0.00002 0.00003 -3.13942 D44 -0.00880 -0.00001 0.00064 -0.00075 -0.00012 -0.00892 D45 -3.13284 0.00000 -0.00026 0.00029 0.00004 -3.13281 D46 0.01998 0.00000 -0.00038 0.00022 -0.00016 0.01981 D47 0.00850 0.00000 -0.00018 0.00011 -0.00007 0.00843 D48 -3.12187 0.00000 -0.00031 0.00004 -0.00027 -3.12214 D49 3.13254 -0.00000 0.00029 -0.00025 0.00005 3.13259 D50 -0.00455 -0.00001 0.00033 -0.00054 -0.00022 -0.00476 D51 -0.00881 0.00000 0.00023 -0.00008 0.00015 -0.00866 D52 3.13729 -0.00000 0.00026 -0.00037 -0.00012 3.13717 D53 -0.00306 0.00000 0.00004 0.00004 0.00008 -0.00298 D54 -3.13956 0.00000 -0.00011 0.00022 0.00012 -3.13945 D55 3.12737 0.00000 0.00017 0.00011 0.00028 3.12766 D56 -0.00913 0.00000 0.00002 0.00030 0.00032 -0.00882 D57 -0.00235 -0.00000 0.00007 -0.00023 -0.00017 -0.00252 D58 -3.13968 0.00001 -0.00025 0.00058 0.00033 -3.13935 D59 3.13413 -0.00001 0.00022 -0.00042 -0.00020 3.13393 D60 -0.00319 0.00000 -0.00010 0.00039 0.00029 -0.00290 D61 0.00207 0.00001 -0.00003 0.00027 0.00024 0.00231 D62 -3.13828 0.00001 -0.00035 0.00080 0.00045 -3.13783 D63 3.13939 -0.00001 0.00029 -0.00054 -0.00025 3.13914 D64 -0.00096 -0.00000 -0.00003 -0.00001 -0.00004 -0.00100 D65 0.00364 -0.00000 -0.00012 -0.00011 -0.00023 0.00341 D66 3.14070 0.00000 -0.00015 0.00018 0.00003 3.14073 D67 -3.13919 -0.00001 0.00020 -0.00064 -0.00044 -3.13964 D68 -0.00214 -0.00000 0.00016 -0.00034 -0.00018 -0.00231 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012394 0.001800 NO RMS Displacement 0.003885 0.001200 NO Predicted change in Energy=-2.612440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216543 -0.570779 -0.064047 2 6 0 0.909129 0.156133 -0.172953 3 6 0 2.162582 -0.155712 0.550747 4 6 0 2.631137 0.571214 1.580050 5 6 0 3.833888 0.309360 2.383793 6 6 0 4.071902 1.099420 3.522549 7 6 0 5.189818 0.889914 4.328498 8 6 0 6.102087 -0.116546 4.010577 9 6 0 5.885000 -0.907393 2.878002 10 6 0 4.768426 -0.697245 2.074549 11 1 0 4.626166 -1.314441 1.192123 12 1 0 6.593655 -1.689430 2.617651 13 1 0 6.976158 -0.282259 4.634461 14 1 0 5.348084 1.514282 5.203961 15 1 0 3.364202 1.885359 3.776764 16 1 0 2.069527 1.458624 1.873938 17 6 0 -1.513950 -0.309148 -0.703951 18 6 0 -1.713525 0.697557 -1.667804 19 6 0 -2.967555 0.907369 -2.233288 20 6 0 -4.056768 0.116093 -1.855354 21 6 0 -3.875849 -0.890424 -0.906440 22 6 0 -2.618962 -1.099584 -0.341008 23 1 0 -2.485203 -1.885616 0.398882 24 1 0 -4.712994 -1.515159 -0.606082 25 1 0 -5.034034 0.281520 -2.300639 26 1 0 -3.096531 1.689489 -2.977068 27 1 0 -0.878327 1.315137 -1.985425 28 1 0 -0.190352 -1.458121 0.569358 29 1 0 0.898780 1.078335 -0.755707 30 1 0 2.672391 -1.077952 0.268369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344396 0.000000 3 C 2.492086 1.480586 0.000000 4 C 3.480874 2.492112 1.344407 0.000000 5 C 4.813789 3.887756 2.523809 1.470096 0.000000 6 C 5.834724 4.954762 3.748662 2.475502 1.406275 7 C 7.117360 6.255062 4.952665 3.768605 2.440792 8 C 7.532196 6.674061 5.243248 4.292781 2.823570 9 C 6.782167 5.932850 4.453934 3.802445 2.435527 10 C 5.425818 4.546833 3.066863 2.534073 1.407924 11 H 5.057947 4.224025 2.797009 2.772422 2.164373 12 H 7.404166 6.596015 5.124333 4.678534 3.415577 13 H 8.596172 7.753210 6.313735 5.379317 3.910164 14 H 7.941314 7.103527 5.881216 4.626436 3.420230 15 H 5.797084 4.961640 4.002130 2.662689 2.155167 16 H 3.619445 2.689381 2.089396 1.090537 2.166502 17 C 1.470099 2.523838 3.887763 4.813880 6.206133 18 C 2.534101 3.066926 4.546894 5.425920 6.880402 19 C 3.802446 4.453989 5.932900 6.782323 8.242250 20 C 4.292773 5.243302 6.674093 7.532411 8.959363 21 C 3.768597 4.952707 6.255066 7.117576 8.467890 22 C 2.475471 3.748666 4.954724 5.834858 7.144854 23 H 2.662689 4.002152 4.961606 5.797249 6.977729 24 H 4.626416 5.881248 7.103513 7.941560 9.236742 25 H 5.379310 6.313791 7.753249 8.596425 10.029194 26 H 4.678551 5.124408 6.596099 7.404326 8.869854 27 H 2.772424 2.797024 4.224062 5.057902 6.504354 28 H 1.090533 2.089426 2.689408 3.619461 4.755068 29 H 2.107587 1.090947 2.197019 2.951947 4.366079 30 H 2.951892 2.197004 1.090948 2.107596 2.783654 6 7 8 9 10 6 C 0.000000 7 C 1.393980 0.000000 8 C 2.416277 1.395088 0.000000 9 C 2.780299 2.411956 1.398318 0.000000 10 C 2.410365 2.788715 2.421584 1.391559 0.000000 11 H 3.400708 3.874755 3.399555 2.143020 1.086205 12 H 3.867268 3.398643 2.157741 1.086994 2.147289 13 H 3.402952 2.158382 1.086597 2.160224 3.405796 14 H 2.151255 1.086886 2.156916 3.400424 3.875575 15 H 1.087734 2.151324 3.399751 3.868031 3.396944 16 H 2.618483 4.010550 4.827829 4.600437 3.460069 17 C 7.144866 8.467809 8.959235 8.242132 6.880329 18 C 7.782829 9.145971 9.694873 8.998767 7.613565 19 C 9.095082 10.469006 11.058602 10.382022 8.998759 20 C 9.796125 11.150703 11.733099 11.058523 9.694829 21 C 9.313548 10.618875 11.150568 10.468833 9.145880 22 C 8.033079 9.313401 9.795885 9.094852 7.782692 23 H 7.852602 9.058223 9.482378 8.784261 7.538913 24 H 10.052662 11.322550 11.842113 11.172542 9.886965 25 H 10.839583 12.200113 12.806370 12.143193 10.779076 26 H 9.694310 11.075839 11.692028 11.031480 9.647429 27 H 7.408717 8.767487 9.312784 8.621784 7.240089 28 H 5.781796 6.970698 7.296342 6.522502 5.237748 29 H 5.326596 6.655648 7.156788 6.481462 5.112455 30 H 4.158037 5.166680 5.166356 4.142478 2.792953 11 12 13 14 15 11 H 0.000000 12 H 2.458405 0.000000 13 H 4.293897 2.488768 0.000000 14 H 4.961621 4.301653 2.490485 0.000000 15 H 4.302515 4.955000 4.298888 2.471918 0.000000 16 H 3.832905 5.561572 5.892893 4.673445 2.340734 17 C 6.504363 8.869694 10.029023 9.236657 6.977753 18 C 7.240097 9.647387 10.779109 9.887089 7.539066 19 C 8.621745 11.031397 12.143255 11.172774 8.784551 20 C 9.312728 11.691843 12.806321 11.842302 9.482714 21 C 8.767442 11.075565 12.199898 11.322569 9.058461 22 C 7.408680 9.694013 10.839264 10.052503 7.852655 23 H 7.178234 9.348106 10.489434 9.798392 7.736012 24 H 9.512820 11.758534 12.869328 12.006640 9.798671 25 H 10.395478 12.778003 13.880136 12.869620 10.489876 26 H 9.276088 11.688357 12.778194 11.758889 9.348459 27 H 6.878295 9.276111 10.395552 9.512893 7.178233 28 H 4.858737 7.090257 8.322655 7.809546 5.839621 29 H 4.838680 7.174376 8.236483 7.450101 5.222345 30 H 2.174048 4.611869 6.182095 6.183776 4.644206 16 17 18 19 20 16 H 0.000000 17 C 4.755190 0.000000 18 C 5.237809 1.407941 0.000000 19 C 6.522682 2.435519 1.391541 0.000000 20 C 7.296677 2.823559 2.421583 1.398334 0.000000 21 C 6.971085 2.440789 2.788728 2.411966 1.395078 22 C 5.782071 1.406260 2.410377 2.780306 2.416278 23 H 5.839974 2.155185 3.396977 3.868042 3.399740 24 H 7.810024 3.420222 3.875587 3.400441 2.156918 25 H 8.323055 3.910153 3.405781 2.160222 1.086597 26 H 7.090396 3.415579 2.147279 1.086994 2.157748 27 H 4.858509 2.164369 1.086207 2.143032 3.399576 28 H 3.913615 2.166418 3.460043 4.600351 4.827686 29 H 2.903498 2.783713 2.793037 4.142587 5.166488 30 H 3.061946 4.365996 5.112481 6.481419 7.156642 21 22 23 24 25 21 C 0.000000 22 C 1.393997 0.000000 23 H 2.151318 1.087739 0.000000 24 H 1.086885 2.151264 2.471891 0.000000 25 H 2.158387 3.402965 4.298887 2.490511 0.000000 26 H 3.398645 3.867275 4.955011 4.301662 2.488745 27 H 3.874770 3.400705 4.302533 4.961636 4.293906 28 H 4.010381 2.618294 2.340546 4.673243 5.892749 29 H 5.166800 4.158103 4.644289 6.183899 6.182234 30 H 6.655434 5.326371 5.222081 7.449814 8.236320 26 27 28 29 30 26 H 0.000000 27 H 2.458440 0.000000 28 H 5.561517 3.832908 0.000000 29 H 4.611992 2.174027 3.061963 0.000000 30 H 7.174403 4.838808 2.903519 2.973887 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3286079 0.1448453 0.1441491 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0245338196 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000012 0.000025 0.000026 Rot= 1.000000 0.000027 0.000000 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) = -618.102265998 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325558 -0.002539372 -0.003384626 2 6 -0.000838164 0.005131425 0.003652112 3 6 -0.002741617 -0.005125119 0.002560620 4 6 0.002257925 0.002531507 -0.002854368 5 6 0.000004744 0.000008782 0.000004064 6 6 -0.000002522 -0.000002760 -0.000007036 7 6 0.000002830 0.000001132 0.000005930 8 6 -0.000004161 0.000009445 0.000007029 9 6 -0.000011778 -0.000007607 -0.000015036 10 6 0.000012976 -0.000000019 0.000004262 11 1 -0.000001090 -0.000000296 0.000001098 12 1 0.000002240 0.000001218 0.000005184 13 1 0.000001354 -0.000000231 -0.000001013 14 1 0.000004110 -0.000002645 0.000000713 15 1 0.000000492 -0.000000330 -0.000000544 16 1 0.000004224 -0.000001956 0.000008032 17 6 0.000001227 -0.000001516 -0.000001487 18 6 -0.000001535 -0.000000858 0.000004429 19 6 0.000007540 0.000006496 0.000000760 20 6 0.000000834 -0.000003772 -0.000005131 21 6 0.000005969 -0.000005241 0.000005781 22 6 -0.000015498 -0.000003672 -0.000005856 23 1 0.000005993 0.000002397 0.000000203 24 1 -0.000004322 0.000005045 -0.000002301 25 1 -0.000000907 0.000000567 0.000001612 26 1 -0.000005681 -0.000001643 0.000000223 27 1 -0.000000707 -0.000001046 -0.000001864 28 1 0.000000376 0.000001173 -0.000000691 29 1 -0.000010339 -0.000003657 0.000005098 30 1 -0.000000069 0.000002550 0.000012804 ------------------------------------------------------------------- Cartesian Forces: Max 0.005131425 RMS 0.001154843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004629071 RMS 0.000543482 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 22 out of 31 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= -2.85D-07 DEPred=-2.61D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.13D-02 DXMaxT set to 1.15D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00115 0.00144 0.00747 0.01582 0.01635 Eigenvalues --- 0.01754 0.01756 0.01762 0.01764 0.01840 Eigenvalues --- 0.01959 0.02092 0.02149 0.02209 0.02333 Eigenvalues --- 0.02410 0.02416 0.02478 0.02576 0.02651 Eigenvalues --- 0.02670 0.02697 0.02759 0.02789 0.02838 Eigenvalues --- 0.03236 0.11985 0.12053 0.12927 0.13885 Eigenvalues --- 0.14186 0.15163 0.15468 0.15793 0.15889 Eigenvalues --- 0.15972 0.16002 0.16006 0.16038 0.16086 Eigenvalues --- 0.16880 0.18680 0.19840 0.21304 0.21707 Eigenvalues --- 0.21947 0.22006 0.22167 0.22355 0.23497 Eigenvalues --- 0.24816 0.25552 0.31919 0.33102 0.33960 Eigenvalues --- 0.34473 0.34790 0.34800 0.34809 0.34810 Eigenvalues --- 0.34816 0.34819 0.34824 0.34827 0.34831 Eigenvalues --- 0.34871 0.34996 0.35385 0.35604 0.36548 Eigenvalues --- 0.38296 0.38407 0.39480 0.40081 0.41180 Eigenvalues --- 0.41840 0.42068 0.42935 0.43455 0.44496 Eigenvalues --- 0.49397 0.60429 0.646291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.34174029D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14266 -0.09293 -0.05583 0.00610 Iteration 1 RMS(Cart)= 0.00127997 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54054 -0.00000 -0.00001 0.00000 -0.00001 2.54053 R2 2.77809 0.00001 -0.00002 0.00002 0.00001 2.77809 R3 2.06081 -0.00000 0.00001 -0.00001 -0.00000 2.06081 R4 2.79790 0.00002 -0.00002 0.00005 0.00002 2.79793 R5 2.06159 -0.00001 0.00001 -0.00003 -0.00002 2.06157 R6 2.54056 -0.00001 0.00001 -0.00002 -0.00001 2.54055 R7 2.06159 -0.00001 0.00001 -0.00002 -0.00002 2.06158 R8 2.77808 0.00001 -0.00001 0.00003 0.00001 2.77809 R9 2.06082 -0.00000 0.00001 -0.00001 -0.00000 2.06082 R10 2.65748 -0.00000 -0.00001 0.00001 -0.00000 2.65747 R11 2.66059 0.00000 0.00003 -0.00001 0.00002 2.66061 R12 2.63424 0.00000 0.00002 0.00000 0.00002 2.63426 R13 2.05552 -0.00000 0.00000 -0.00000 -0.00000 2.05552 R14 2.63633 -0.00001 -0.00002 -0.00001 -0.00002 2.63631 R15 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R16 2.64244 0.00001 0.00002 0.00001 0.00003 2.64247 R17 2.05337 0.00000 -0.00000 0.00000 0.00000 2.05337 R18 2.62967 -0.00001 -0.00002 -0.00001 -0.00003 2.62964 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05263 -0.00000 -0.00000 0.00000 -0.00000 2.05263 R21 2.66062 -0.00000 -0.00001 0.00000 -0.00001 2.66061 R22 2.65745 0.00001 -0.00000 0.00002 0.00002 2.65746 R23 2.62963 0.00000 0.00001 -0.00000 0.00001 2.62964 R24 2.05263 -0.00000 -0.00000 0.00000 -0.00000 2.05263 R25 2.64247 0.00000 -0.00002 0.00001 -0.00001 2.64246 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63632 -0.00000 0.00001 -0.00001 0.00000 2.63632 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63427 -0.00000 -0.00001 -0.00001 -0.00001 2.63426 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 2.22366 0.00001 0.00003 0.00001 0.00005 2.22370 A2 2.05657 -0.00001 -0.00001 -0.00001 -0.00002 2.05655 A3 2.00295 -0.00000 -0.00002 -0.00000 -0.00003 2.00292 A4 2.15961 0.00005 0.00006 -0.00007 -0.00001 2.15961 A5 2.08563 0.00017 0.00004 -0.00008 -0.00003 2.08560 A6 2.03440 -0.00004 -0.00012 0.00014 0.00002 2.03443 A7 2.15964 0.00005 0.00006 -0.00008 -0.00001 2.15963 A8 2.03438 -0.00004 -0.00012 0.00015 0.00003 2.03441 A9 2.08563 0.00017 0.00004 -0.00007 -0.00002 2.08561 A10 2.22360 0.00002 0.00009 0.00003 0.00012 2.22372 A11 2.05650 0.00000 -0.00005 0.00005 -0.00000 2.05650 A12 2.00307 -0.00002 -0.00004 -0.00007 -0.00012 2.00295 A13 2.07273 -0.00001 -0.00005 -0.00000 -0.00005 2.07268 A14 2.15355 0.00001 0.00008 -0.00002 0.00007 2.15361 A15 2.05690 -0.00000 -0.00003 0.00002 -0.00002 2.05689 A16 2.11703 0.00000 0.00003 0.00000 0.00003 2.11706 A17 2.07724 -0.00000 0.00000 -0.00001 -0.00000 2.07723 A18 2.08891 -0.00000 -0.00003 0.00001 -0.00002 2.08889 A19 2.09565 -0.00000 0.00000 -0.00002 -0.00002 2.09563 A20 2.08994 0.00001 -0.00004 0.00006 0.00002 2.08996 A21 2.09760 -0.00000 0.00003 -0.00003 -0.00000 2.09759 A22 2.08412 0.00000 -0.00002 0.00002 0.00000 2.08413 A23 2.10041 -0.00000 0.00002 -0.00001 0.00002 2.10042 A24 2.09865 -0.00000 -0.00000 -0.00002 -0.00002 2.09863 A25 2.10228 0.00000 0.00002 -0.00001 0.00001 2.10229 A26 2.09403 -0.00001 -0.00000 -0.00004 -0.00004 2.09399 A27 2.08687 0.00001 -0.00001 0.00005 0.00003 2.08690 A28 2.11035 -0.00000 0.00001 -0.00001 -0.00000 2.11035 A29 2.09180 -0.00000 0.00004 -0.00002 0.00002 2.09182 A30 2.08098 0.00000 -0.00005 0.00004 -0.00002 2.08096 A31 2.15356 0.00000 0.00002 -0.00001 0.00001 2.15357 A32 2.07271 0.00000 -0.00002 0.00001 -0.00000 2.07270 A33 2.05692 -0.00000 0.00000 -0.00001 -0.00000 2.05692 A34 2.11034 0.00000 0.00000 -0.00000 0.00000 2.11034 A35 2.09177 0.00000 0.00002 -0.00001 0.00001 2.09178 A36 2.08102 -0.00000 -0.00002 0.00001 -0.00001 2.08101 A37 2.10228 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A38 2.08688 0.00001 -0.00004 0.00006 0.00002 2.08690 A39 2.09402 -0.00001 0.00004 -0.00006 -0.00002 2.09400 A40 2.08413 0.00000 -0.00001 0.00001 0.00001 2.08414 A41 2.09862 -0.00000 0.00003 -0.00002 0.00001 2.09863 A42 2.10043 -0.00000 -0.00002 0.00001 -0.00002 2.10041 A43 2.09564 -0.00000 0.00001 -0.00001 -0.00001 2.09563 A44 2.09761 -0.00001 -0.00000 -0.00003 -0.00004 2.09757 A45 2.08993 0.00001 -0.00000 0.00005 0.00004 2.08998 A46 2.11703 0.00000 -0.00001 0.00001 0.00000 2.11703 A47 2.07728 -0.00001 0.00002 -0.00006 -0.00004 2.07724 A48 2.08887 0.00001 -0.00001 0.00004 0.00003 2.08890 D1 3.10038 0.00117 -0.00009 0.00006 -0.00003 3.10035 D2 0.05227 -0.00117 0.00005 0.00010 0.00015 0.05242 D3 -0.03598 0.00117 -0.00007 -0.00007 -0.00014 -0.03612 D4 -3.08409 -0.00117 0.00007 -0.00003 0.00004 -3.08405 D5 0.12950 -0.00000 -0.00058 0.00003 -0.00056 0.12895 D6 -3.01173 -0.00000 -0.00057 0.00004 -0.00053 -3.01226 D7 -3.01719 -0.00000 -0.00060 0.00015 -0.00045 -3.01763 D8 0.12477 0.00000 -0.00059 0.00017 -0.00042 0.12435 D9 -1.88496 -0.00463 -0.00000 0.00000 -0.00000 -1.88496 D10 1.16566 -0.00235 -0.00016 0.00005 -0.00010 1.16556 D11 1.16568 -0.00235 -0.00013 -0.00005 -0.00018 1.16550 D12 -2.06688 -0.00006 -0.00029 0.00001 -0.00028 -2.06716 D13 3.10018 0.00117 -0.00018 0.00024 0.00006 3.10024 D14 -0.03607 0.00117 -0.00026 0.00009 -0.00017 -0.03624 D15 0.05209 -0.00116 -0.00001 0.00017 0.00016 0.05225 D16 -3.08416 -0.00117 -0.00009 0.00002 -0.00007 -3.08423 D17 -3.01125 -0.00000 -0.00157 -0.00013 -0.00169 -3.01294 D18 0.12993 -0.00000 -0.00160 -0.00014 -0.00174 0.12819 D19 0.12514 -0.00000 -0.00149 0.00002 -0.00147 0.12367 D20 -3.01687 -0.00000 -0.00152 0.00001 -0.00151 -3.01838 D21 3.13246 -0.00000 0.00008 -0.00001 0.00007 3.13252 D22 -0.00480 -0.00000 0.00002 -0.00002 0.00000 -0.00480 D23 -0.00874 -0.00000 0.00011 -0.00000 0.00011 -0.00863 D24 3.13719 -0.00000 0.00005 -0.00001 0.00004 3.13723 D25 -3.13270 0.00000 -0.00008 0.00005 -0.00003 -3.13273 D26 0.02005 -0.00000 -0.00016 -0.00005 -0.00021 0.01984 D27 0.00848 0.00000 -0.00011 0.00004 -0.00008 0.00841 D28 -3.12196 -0.00000 -0.00019 -0.00006 -0.00025 -3.12221 D29 0.00345 -0.00000 -0.00005 -0.00000 -0.00005 0.00341 D30 -3.13952 -0.00000 -0.00006 0.00000 -0.00006 -3.13958 D31 3.14068 0.00000 0.00001 0.00000 0.00002 3.14070 D32 -0.00229 -0.00000 -0.00000 0.00001 0.00001 -0.00228 D33 0.00232 -0.00000 -0.00001 -0.00003 -0.00004 0.00227 D34 3.13920 -0.00000 0.00000 0.00000 0.00001 3.13921 D35 -3.13789 -0.00000 -0.00000 -0.00003 -0.00003 -3.13792 D36 -0.00100 -0.00000 0.00002 0.00000 0.00002 -0.00099 D37 -0.00255 0.00000 0.00001 0.00006 0.00007 -0.00248 D38 3.13387 0.00000 0.00004 0.00007 0.00011 3.13399 D39 -3.13944 0.00000 -0.00001 0.00003 0.00002 -3.13941 D40 -0.00301 0.00000 0.00002 0.00004 0.00007 -0.00295 D41 -0.00298 -0.00000 0.00005 -0.00007 -0.00001 -0.00299 D42 3.12753 0.00000 0.00013 0.00003 0.00016 3.12769 D43 -3.13942 -0.00000 0.00002 -0.00008 -0.00005 -3.13948 D44 -0.00892 0.00000 0.00010 0.00002 0.00012 -0.00880 D45 -3.13281 0.00000 -0.00003 0.00001 -0.00002 -3.13282 D46 0.01981 0.00000 -0.00007 0.00007 -0.00000 0.01981 D47 0.00843 0.00000 -0.00004 -0.00001 -0.00004 0.00838 D48 -3.12214 0.00000 -0.00008 0.00005 -0.00003 -3.12217 D49 3.13259 -0.00000 0.00004 -0.00003 0.00001 3.13260 D50 -0.00476 0.00000 0.00003 -0.00000 0.00002 -0.00474 D51 -0.00866 -0.00000 0.00005 -0.00002 0.00004 -0.00863 D52 3.13717 0.00000 0.00004 0.00001 0.00005 3.13722 D53 -0.00298 -0.00000 0.00002 -0.00001 0.00000 -0.00297 D54 -3.13945 -0.00000 -0.00001 0.00001 0.00000 -3.13945 D55 3.12766 -0.00000 0.00006 -0.00008 -0.00001 3.12764 D56 -0.00882 -0.00000 0.00004 -0.00005 -0.00001 -0.00883 D57 -0.00252 0.00000 -0.00002 0.00006 0.00004 -0.00248 D58 -3.13935 -0.00000 -0.00002 -0.00003 -0.00005 -3.13940 D59 3.13393 0.00000 0.00001 0.00003 0.00004 3.13397 D60 -0.00290 -0.00000 0.00001 -0.00006 -0.00005 -0.00295 D61 0.00231 -0.00000 0.00004 -0.00008 -0.00005 0.00226 D62 -3.13783 -0.00000 -0.00001 -0.00008 -0.00009 -3.13792 D63 3.13914 0.00000 0.00004 0.00001 0.00004 3.13918 D64 -0.00100 -0.00000 -0.00001 0.00001 0.00000 -0.00100 D65 0.00341 0.00000 -0.00006 0.00006 0.00001 0.00342 D66 3.14073 -0.00000 -0.00004 0.00003 -0.00001 3.14073 D67 -3.13964 0.00000 -0.00001 0.00006 0.00005 -3.13958 D68 -0.00231 0.00000 0.00001 0.00003 0.00004 -0.00228 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003959 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-1.895373D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216421 -0.570783 -0.064399 2 6 0 0.909122 0.156371 -0.172985 3 6 0 2.162636 -0.155585 0.550590 4 6 0 2.631045 0.570974 1.580209 5 6 0 3.833845 0.309167 2.383907 6 6 0 4.072587 1.100246 3.521800 7 6 0 5.190597 0.890971 4.327695 8 6 0 6.102199 -0.116334 4.010596 9 6 0 5.884334 -0.908294 2.878928 10 6 0 4.767704 -0.698347 2.075528 11 1 0 4.624786 -1.316535 1.193904 12 1 0 6.592444 -1.691067 2.619312 13 1 0 6.976344 -0.281907 4.634414 14 1 0 5.349457 1.516174 5.202455 15 1 0 3.365411 1.886865 3.775367 16 1 0 2.069363 1.458247 1.874368 17 6 0 -1.513911 -0.309133 -0.704133 18 6 0 -1.713894 0.698383 -1.667047 19 6 0 -2.967988 0.908145 -2.232417 20 6 0 -4.056853 0.116008 -1.855295 21 6 0 -3.875544 -0.891287 -0.907278 22 6 0 -2.618599 -1.100396 -0.341971 23 1 0 -2.484495 -1.887022 0.397224 24 1 0 -4.712463 -1.516614 -0.607526 25 1 0 -5.034184 0.281419 -2.300444 26 1 0 -3.097304 1.690899 -2.975470 27 1 0 -0.878969 1.316649 -1.984049 28 1 0 -0.190015 -1.458469 0.568512 29 1 0 0.898536 1.078903 -0.755195 30 1 0 2.672569 -1.077649 0.267901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344392 0.000000 3 C 2.492090 1.480599 0.000000 4 C 3.480863 2.492108 1.344399 0.000000 5 C 4.813851 3.887807 2.523883 1.470103 0.000000 6 C 5.835131 4.954780 3.748748 2.475470 1.406273 7 C 7.117799 6.255141 4.952813 3.768606 2.440817 8 C 7.532401 6.674186 5.243409 4.292795 2.823579 9 C 6.782057 5.932994 4.454073 3.802473 2.435521 10 C 5.425593 4.546978 3.066987 2.534133 1.407933 11 H 5.057346 4.224216 2.797113 2.772531 2.164394 12 H 7.403916 6.596219 5.124502 4.678595 3.415585 13 H 8.596403 7.753345 6.313902 5.379331 3.910173 14 H 7.941922 7.103590 5.881364 4.626428 3.420257 15 H 5.797702 4.961597 4.002181 2.662627 2.155162 16 H 3.619474 2.689367 2.089388 1.090536 2.166428 17 C 1.470103 2.523867 3.887790 4.813883 6.206189 18 C 2.534106 3.066955 4.546940 5.425809 6.880343 19 C 3.802454 4.454033 5.932955 6.782254 8.242218 20 C 4.292774 5.243349 6.674136 7.532440 8.959423 21 C 3.768600 4.952757 6.255098 7.117689 8.468037 22 C 2.475479 3.748711 4.954749 5.834982 7.145019 23 H 2.662657 4.002153 4.961574 5.797409 6.977935 24 H 4.626444 5.881320 7.103564 7.941745 9.236965 25 H 5.379311 6.313842 7.753295 8.596455 10.029250 26 H 4.678571 5.124466 6.596178 7.404216 8.869776 27 H 2.772441 2.797047 4.224125 5.057684 6.504205 28 H 1.090532 2.089408 2.689385 3.619468 4.755170 29 H 2.107556 1.090938 2.197040 2.951896 4.366061 30 H 2.951880 2.197028 1.090939 2.107567 2.783757 6 7 8 9 10 6 C 0.000000 7 C 1.393990 0.000000 8 C 2.416260 1.395075 0.000000 9 C 2.780277 2.411960 1.398333 0.000000 10 C 2.410359 2.788733 2.421591 1.391543 0.000000 11 H 3.400714 3.874774 3.399556 2.142995 1.086205 12 H 3.867246 3.398628 2.157729 1.086993 2.147294 13 H 3.402948 2.158382 1.086597 2.160226 3.405791 14 H 2.151277 1.086885 2.156903 3.400428 3.875592 15 H 1.087734 2.151320 3.399728 3.868009 3.396940 16 H 2.618225 4.010327 4.827685 4.600398 3.460117 17 C 7.145196 8.468175 8.959407 8.242049 6.880167 18 C 7.782609 9.145820 9.694880 8.998910 7.613727 19 C 9.094923 10.468901 11.058619 10.382144 8.998897 20 C 9.796411 11.151021 11.733243 11.058448 9.694707 21 C 9.314275 10.619618 11.150847 10.468566 9.145495 22 C 8.033898 9.314229 9.796200 9.094557 7.782250 23 H 7.853794 9.059409 9.482780 8.783739 7.538172 24 H 10.053676 11.323581 11.842498 11.172177 9.886451 25 H 10.839847 12.200407 12.806501 12.143120 10.778965 26 H 9.693850 11.075442 11.691966 11.031754 9.647768 27 H 7.408044 8.766924 9.312675 8.622134 7.240532 28 H 5.782621 6.971536 7.296658 6.522149 5.237161 29 H 5.326138 6.655290 7.156777 6.481820 5.112932 30 H 4.158262 5.166998 5.166649 4.142655 2.793023 11 12 13 14 15 11 H 0.000000 12 H 2.458402 0.000000 13 H 4.293878 2.488724 0.000000 14 H 4.961639 4.301632 2.490487 0.000000 15 H 4.302528 4.954978 4.298880 2.471929 0.000000 16 H 3.833098 5.561599 5.892746 4.673172 2.340352 17 C 6.503923 8.869500 10.029220 9.237172 6.978260 18 C 7.240429 9.647674 10.779129 9.886848 7.538680 19 C 8.622013 11.031639 12.143284 11.172597 8.784265 20 C 9.312392 11.691670 12.806486 11.842760 9.483158 21 C 8.766493 11.074983 12.200211 11.323663 9.059620 22 C 7.407581 9.693369 10.839615 10.053706 7.853953 23 H 7.176491 9.347026 10.489883 9.800143 7.737925 24 H 9.511540 11.757714 12.869757 12.008161 9.800279 25 H 10.395173 12.777840 13.880287 12.870047 10.490288 26 H 9.276800 11.688905 12.778133 11.758263 9.347667 27 H 6.879271 9.276816 10.395450 9.512042 7.177101 28 H 4.857321 7.089544 8.323013 7.810741 5.840910 29 H 4.839633 7.175000 8.236470 7.449530 5.221519 30 H 2.173868 4.612032 6.182405 6.184131 4.644426 16 17 18 19 20 16 H 0.000000 17 C 4.755224 0.000000 18 C 5.237561 1.407936 0.000000 19 C 6.522515 2.435520 1.391544 0.000000 20 C 7.296747 2.823556 2.421581 1.398331 0.000000 21 C 6.971354 2.440794 2.788732 2.411971 1.395081 22 C 5.782369 1.406269 2.410378 2.780305 2.416270 23 H 5.840411 2.155169 3.396963 3.868040 3.399746 24 H 7.810426 3.420245 3.875592 3.400429 2.156897 25 H 8.323122 3.910151 3.405785 2.160226 1.086598 26 H 7.090099 3.415586 2.147296 1.086993 2.157733 27 H 4.857993 2.164372 1.086206 2.143027 3.399568 28 H 3.913730 2.166403 3.460050 4.600348 4.827655 29 H 2.903332 2.783730 2.793038 4.142627 5.166553 30 H 3.061922 4.366014 5.112668 6.481578 7.156668 21 22 23 24 25 21 C 0.000000 22 C 1.393990 0.000000 23 H 2.151332 1.087738 0.000000 24 H 1.086885 2.151284 2.471956 0.000000 25 H 2.158379 3.402952 4.298891 2.490462 0.000000 26 H 3.398641 3.867273 4.955009 4.301632 2.488734 27 H 3.874774 3.400712 4.302520 4.961640 4.293904 28 H 4.010334 2.618247 2.340435 4.673220 5.892716 29 H 5.166877 4.158165 4.644317 6.183998 6.182309 30 H 6.655340 5.326247 5.221792 7.449681 8.236352 26 27 28 29 30 26 H 0.000000 27 H 2.458452 0.000000 28 H 5.561534 3.832951 0.000000 29 H 4.612038 2.173967 3.061928 0.000000 30 H 7.174660 4.839149 2.903407 2.973993 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3286731 0.1448496 0.1441377 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.0209090860 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000012 -0.000015 -0.000027 Rot= 1.000000 0.000007 0.000003 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) = -618.102266019 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321721 -0.002550789 -0.003389628 2 6 -0.000837353 0.005133461 0.003669302 3 6 -0.002751476 -0.005133573 0.002560654 4 6 0.002269270 0.002550614 -0.002845498 5 6 0.000001971 0.000001839 0.000003460 6 6 0.000000051 -0.000000347 -0.000000494 7 6 -0.000001996 0.000003102 -0.000000641 8 6 -0.000001426 -0.000000214 -0.000000040 9 6 -0.000000633 -0.000001412 -0.000003228 10 6 0.000001438 -0.000001069 0.000001701 11 1 -0.000000742 0.000000817 -0.000000137 12 1 0.000000946 0.000000470 0.000001585 13 1 0.000000315 -0.000000060 0.000000344 14 1 0.000001863 -0.000001808 0.000000597 15 1 -0.000000642 -0.000000604 -0.000000615 16 1 0.000001335 0.000000337 0.000002470 17 6 -0.000000192 -0.000001195 0.000001559 18 6 -0.000003321 0.000000258 -0.000002507 19 6 0.000007776 0.000003216 -0.000000063 20 6 -0.000001536 -0.000001679 0.000000814 21 6 0.000001741 -0.000001205 0.000002072 22 6 -0.000005325 -0.000000804 -0.000002004 23 1 0.000002506 0.000000615 0.000000171 24 1 -0.000001087 0.000001010 -0.000001069 25 1 0.000000201 0.000000517 -0.000000414 26 1 -0.000003051 -0.000000502 0.000000043 27 1 -0.000000357 0.000000275 -0.000000171 28 1 -0.000000170 -0.000000574 -0.000000407 29 1 -0.000003632 -0.000000392 -0.000000658 30 1 0.000001803 -0.000000304 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133573 RMS 0.001157074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004634244 RMS 0.000544071 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 22 out of 31 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= -2.08D-08 DEPred=-1.90D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.44D-03 DXMaxT set to 1.15D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00111 0.00144 0.00759 0.01582 0.01635 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01862 Eigenvalues --- 0.01962 0.02094 0.02151 0.02210 0.02330 Eigenvalues --- 0.02411 0.02415 0.02491 0.02596 0.02652 Eigenvalues --- 0.02674 0.02699 0.02770 0.02798 0.02841 Eigenvalues --- 0.03214 0.11954 0.12055 0.12821 0.13665 Eigenvalues --- 0.14173 0.14877 0.15478 0.15822 0.15829 Eigenvalues --- 0.15971 0.16002 0.16007 0.16040 0.16088 Eigenvalues --- 0.16860 0.18047 0.19867 0.21326 0.21730 Eigenvalues --- 0.21834 0.22006 0.22137 0.22362 0.23501 Eigenvalues --- 0.24594 0.25541 0.31923 0.33102 0.33620 Eigenvalues --- 0.34509 0.34788 0.34800 0.34809 0.34812 Eigenvalues --- 0.34816 0.34818 0.34824 0.34826 0.34831 Eigenvalues --- 0.34877 0.35057 0.35314 0.35604 0.36574 Eigenvalues --- 0.38295 0.38417 0.39566 0.40086 0.40897 Eigenvalues --- 0.41869 0.42112 0.42931 0.43439 0.44498 Eigenvalues --- 0.49394 0.60434 0.645631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.48706384D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.18641 -0.19661 0.01021 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021376 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54053 0.00000 -0.00000 0.00001 0.00000 2.54054 R2 2.77809 0.00000 0.00000 0.00000 0.00001 2.77810 R3 2.06081 0.00000 -0.00000 0.00000 0.00000 2.06081 R4 2.79793 0.00000 0.00001 0.00000 0.00001 2.79794 R5 2.06157 0.00000 -0.00000 0.00000 -0.00000 2.06157 R6 2.54055 -0.00000 -0.00000 -0.00000 -0.00001 2.54054 R7 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R8 2.77809 0.00000 0.00000 0.00000 0.00001 2.77810 R9 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06082 R10 2.65747 -0.00000 -0.00000 -0.00000 -0.00000 2.65747 R11 2.66061 0.00000 0.00000 0.00000 0.00000 2.66061 R12 2.63426 -0.00000 0.00000 -0.00000 0.00000 2.63426 R13 2.05552 -0.00000 -0.00000 -0.00000 -0.00000 2.05552 R14 2.63631 0.00000 -0.00000 0.00000 -0.00000 2.63631 R15 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R16 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 R17 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R18 2.62964 -0.00000 -0.00000 0.00000 -0.00000 2.62963 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R20 2.05263 -0.00000 0.00000 -0.00000 -0.00000 2.05263 R21 2.66061 0.00000 -0.00000 0.00001 0.00001 2.66062 R22 2.65746 0.00000 0.00000 0.00000 0.00000 2.65747 R23 2.62964 -0.00000 0.00000 -0.00001 -0.00001 2.62963 R24 2.05263 -0.00000 -0.00000 0.00000 0.00000 2.05263 R25 2.64246 0.00000 -0.00000 0.00001 0.00001 2.64247 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.63632 -0.00000 0.00000 0.00000 0.00000 2.63632 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63426 -0.00000 -0.00000 -0.00000 -0.00001 2.63425 R30 2.05392 0.00000 -0.00000 0.00000 -0.00000 2.05391 R31 2.05553 0.00000 -0.00000 0.00000 0.00000 2.05553 A1 2.22370 0.00000 0.00001 0.00001 0.00001 2.22372 A2 2.05655 -0.00000 -0.00000 0.00000 -0.00000 2.05655 A3 2.00292 -0.00000 -0.00000 -0.00001 -0.00001 2.00291 A4 2.15961 0.00005 -0.00000 -0.00000 -0.00000 2.15960 A5 2.08560 0.00018 -0.00001 -0.00001 -0.00002 2.08558 A6 2.03443 -0.00005 0.00001 0.00002 0.00002 2.03445 A7 2.15963 0.00005 -0.00000 -0.00003 -0.00003 2.15959 A8 2.03441 -0.00005 0.00001 0.00003 0.00004 2.03444 A9 2.08561 0.00018 -0.00001 0.00000 -0.00001 2.08560 A10 2.22372 0.00000 0.00002 0.00002 0.00003 2.22375 A11 2.05650 0.00000 0.00000 0.00000 0.00001 2.05651 A12 2.00295 -0.00001 -0.00002 -0.00002 -0.00004 2.00291 A13 2.07268 -0.00000 -0.00001 -0.00001 -0.00001 2.07267 A14 2.15361 0.00000 0.00001 0.00000 0.00001 2.15362 A15 2.05689 0.00000 -0.00000 0.00001 0.00001 2.05689 A16 2.11706 -0.00000 0.00000 -0.00000 -0.00000 2.11706 A17 2.07723 -0.00000 -0.00000 -0.00001 -0.00001 2.07723 A18 2.08889 0.00000 -0.00000 0.00001 0.00001 2.08889 A19 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A20 2.08996 0.00000 0.00001 0.00002 0.00002 2.08998 A21 2.09759 -0.00000 -0.00000 -0.00001 -0.00002 2.09758 A22 2.08413 0.00000 0.00000 0.00001 0.00001 2.08413 A23 2.10042 -0.00000 0.00000 -0.00001 -0.00000 2.10042 A24 2.09863 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A25 2.10229 -0.00000 0.00000 -0.00001 -0.00001 2.10228 A26 2.09399 -0.00000 -0.00001 -0.00001 -0.00001 2.09397 A27 2.08690 0.00000 0.00001 0.00001 0.00002 2.08692 A28 2.11035 -0.00000 -0.00000 -0.00000 -0.00000 2.11035 A29 2.09182 -0.00000 0.00000 -0.00001 -0.00001 2.09182 A30 2.08096 0.00000 -0.00000 0.00001 0.00001 2.08097 A31 2.15357 0.00000 0.00000 0.00000 0.00000 2.15357 A32 2.07270 -0.00000 -0.00000 -0.00000 -0.00000 2.07270 A33 2.05692 -0.00000 -0.00000 0.00000 0.00000 2.05692 A34 2.11034 0.00000 0.00000 -0.00000 -0.00000 2.11034 A35 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A36 2.08101 -0.00000 -0.00000 -0.00000 -0.00000 2.08101 A37 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10227 A38 2.08690 0.00000 0.00001 0.00002 0.00002 2.08693 A39 2.09400 -0.00000 -0.00001 -0.00002 -0.00002 2.09398 A40 2.08414 0.00000 0.00000 0.00001 0.00001 2.08414 A41 2.09863 -0.00000 0.00000 -0.00001 -0.00001 2.09862 A42 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A43 2.09563 -0.00000 -0.00000 -0.00000 -0.00001 2.09563 A44 2.09757 -0.00000 -0.00001 -0.00001 -0.00001 2.09756 A45 2.08998 0.00000 0.00001 0.00001 0.00002 2.08999 A46 2.11703 0.00000 0.00000 0.00000 0.00000 2.11703 A47 2.07724 -0.00000 -0.00001 -0.00001 -0.00002 2.07722 A48 2.08890 0.00000 0.00001 0.00001 0.00002 2.08892 D1 3.10035 0.00117 -0.00001 -0.00002 -0.00003 3.10032 D2 0.05242 -0.00117 0.00003 -0.00002 0.00001 0.05243 D3 -0.03612 0.00117 -0.00003 -0.00001 -0.00005 -0.03617 D4 -3.08405 -0.00117 0.00001 -0.00001 -0.00000 -3.08405 D5 0.12895 -0.00000 -0.00008 0.00003 -0.00005 0.12889 D6 -3.01226 -0.00000 -0.00008 0.00003 -0.00004 -3.01230 D7 -3.01763 0.00000 -0.00006 0.00002 -0.00004 -3.01767 D8 0.12435 0.00000 -0.00006 0.00003 -0.00003 0.12432 D9 -1.88496 -0.00463 -0.00000 0.00000 -0.00000 -1.88496 D10 1.16556 -0.00235 -0.00002 -0.00001 -0.00003 1.16553 D11 1.16550 -0.00235 -0.00004 -0.00001 -0.00005 1.16546 D12 -2.06716 -0.00006 -0.00006 -0.00002 -0.00008 -2.06724 D13 3.10024 0.00117 0.00001 -0.00001 0.00000 3.10024 D14 -0.03624 0.00117 -0.00003 -0.00000 -0.00004 -0.03628 D15 0.05225 -0.00117 0.00003 0.00000 0.00003 0.05228 D16 -3.08423 -0.00117 -0.00001 0.00000 -0.00001 -3.08424 D17 -3.01294 -0.00000 -0.00026 -0.00002 -0.00028 -3.01322 D18 0.12819 -0.00000 -0.00027 -0.00000 -0.00027 0.12792 D19 0.12367 -0.00000 -0.00022 -0.00002 -0.00024 0.12343 D20 -3.01838 0.00000 -0.00023 -0.00000 -0.00023 -3.01861 D21 3.13252 0.00000 0.00001 0.00002 0.00003 3.13256 D22 -0.00480 0.00000 -0.00000 0.00003 0.00002 -0.00477 D23 -0.00863 0.00000 0.00002 0.00001 0.00003 -0.00861 D24 3.13723 0.00000 0.00000 0.00001 0.00002 3.13725 D25 -3.13273 -0.00000 -0.00000 -0.00003 -0.00003 -3.13276 D26 0.01984 -0.00000 -0.00004 0.00000 -0.00003 0.01981 D27 0.00841 -0.00000 -0.00001 -0.00001 -0.00002 0.00838 D28 -3.12221 0.00000 -0.00004 0.00002 -0.00002 -3.12223 D29 0.00341 -0.00000 -0.00001 -0.00001 -0.00002 0.00339 D30 -3.13958 0.00000 -0.00001 0.00001 0.00000 -3.13957 D31 3.14070 -0.00000 0.00000 -0.00001 -0.00001 3.14069 D32 -0.00228 0.00000 0.00000 0.00001 0.00001 -0.00227 D33 0.00227 0.00000 -0.00001 0.00001 0.00001 0.00228 D34 3.13921 0.00000 -0.00000 0.00001 0.00001 3.13921 D35 -3.13792 -0.00000 -0.00000 -0.00001 -0.00001 -3.13794 D36 -0.00099 -0.00000 0.00000 -0.00001 -0.00001 -0.00100 D37 -0.00248 -0.00000 0.00002 -0.00002 -0.00000 -0.00248 D38 3.13399 -0.00000 0.00002 -0.00001 0.00001 3.13400 D39 -3.13941 -0.00000 0.00001 -0.00001 -0.00000 -3.13942 D40 -0.00295 0.00000 0.00001 -0.00001 0.00001 -0.00294 D41 -0.00299 0.00000 -0.00001 0.00002 0.00001 -0.00298 D42 3.12769 -0.00000 0.00003 -0.00001 0.00001 3.12770 D43 -3.13948 0.00000 -0.00001 0.00001 0.00000 -3.13948 D44 -0.00880 -0.00000 0.00002 -0.00002 0.00000 -0.00879 D45 -3.13282 0.00000 -0.00000 0.00002 0.00002 -3.13280 D46 0.01981 0.00000 0.00000 -0.00000 0.00000 0.01981 D47 0.00838 0.00000 -0.00001 0.00002 0.00001 0.00840 D48 -3.12217 -0.00000 -0.00000 -0.00000 -0.00001 -3.12217 D49 3.13260 -0.00000 0.00000 -0.00002 -0.00002 3.13258 D50 -0.00474 -0.00000 0.00001 -0.00002 -0.00001 -0.00475 D51 -0.00863 -0.00000 0.00001 -0.00002 -0.00001 -0.00864 D52 3.13722 -0.00000 0.00001 -0.00001 -0.00000 3.13722 D53 -0.00297 -0.00000 -0.00000 -0.00001 -0.00001 -0.00298 D54 -3.13945 -0.00000 -0.00000 -0.00001 -0.00001 -3.13946 D55 3.12764 0.00000 -0.00000 0.00001 0.00001 3.12765 D56 -0.00883 0.00000 -0.00001 0.00001 0.00000 -0.00882 D57 -0.00248 0.00000 0.00001 -0.00001 0.00000 -0.00248 D58 -3.13940 -0.00000 -0.00001 0.00001 0.00000 -3.13940 D59 3.13397 0.00000 0.00001 -0.00000 0.00001 3.13398 D60 -0.00295 0.00000 -0.00001 0.00002 0.00001 -0.00295 D61 0.00226 -0.00000 -0.00001 0.00001 -0.00000 0.00226 D62 -3.13792 -0.00000 -0.00002 0.00002 0.00000 -3.13792 D63 3.13918 0.00000 0.00001 -0.00001 0.00000 3.13918 D64 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00099 D65 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D66 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D67 -3.13958 0.00000 0.00001 -0.00001 0.00000 -3.13958 D68 -0.00228 -0.00000 0.00001 -0.00001 -0.00000 -0.00228 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-7.966032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3444 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4701 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4806 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0909 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3444 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0909 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4701 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4063 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4079 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4079 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4063 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3915 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3951 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.394 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.4088 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.8317 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7589 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.7364 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.4962 -DE/DX = 0.0002 ! ! A6 A(3,2,29) 116.564 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 123.7375 -DE/DX = 0.0 ! ! A8 A(2,3,30) 116.5629 -DE/DX = 0.0 ! ! A9 A(4,3,30) 119.4965 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 127.4097 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.8289 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7608 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7561 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.393 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8509 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2985 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0166 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6844 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0706 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7461 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1833 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4117 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3454 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2424 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4521 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9766 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5706 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9142 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8526 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2302 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3904 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.757 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8526 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9138 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8502 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.233 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4514 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5708 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9772 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4123 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2426 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3446 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.071 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1821 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7468 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.297 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0173 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6853 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 177.6372 -DE/DX = 0.0012 ! ! D2 D(17,1,2,29) 3.0034 -DE/DX = -0.0012 ! ! D3 D(28,1,2,3) -2.0694 -DE/DX = 0.0012 ! ! D4 D(28,1,2,29) -176.7032 -DE/DX = -0.0012 ! ! D5 D(2,1,17,18) 7.388 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -172.5896 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -172.8977 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 7.1247 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -108.0001 -DE/DX = -0.0046 ! ! D10 D(1,2,3,30) 66.7817 -DE/DX = -0.0023 ! ! D11 D(29,2,3,4) 66.7784 -DE/DX = -0.0023 ! ! D12 D(29,2,3,30) -118.4398 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 177.6308 -DE/DX = 0.0012 ! ! D14 D(2,3,4,16) -2.0764 -DE/DX = 0.0012 ! ! D15 D(30,3,4,5) 2.9937 -DE/DX = -0.0012 ! ! D16 D(30,3,4,16) -176.7136 -DE/DX = -0.0012 ! ! D17 D(3,4,5,6) -172.6289 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 7.3448 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 7.086 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -172.9404 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.4804 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.2748 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.4947 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.75 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.4922 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 1.1367 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.4817 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.8894 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1951 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.8845 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9488 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.1308 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.1303 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.8633 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.7897 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0567 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.1418 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.5644 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.8751 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.1689 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.1715 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.2034 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8789 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.504 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) -179.4975 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 1.1352 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.4803 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -178.8869 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) 179.4845 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) -0.2716 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.4944 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.7495 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.1703 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.877 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.2009 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.5058 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.142 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.8746 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.5635 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.1691 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.1295 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.7894 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.8619 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.057 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.1959 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9503 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.8849 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.1304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05751140 RMS(Int)= 0.01231507 Iteration 2 RMS(Cart)= 0.00317644 RMS(Int)= 0.01228435 Iteration 3 RMS(Cart)= 0.00003390 RMS(Int)= 0.01228434 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.01228434 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01228434 Iteration 1 RMS(Cart)= 0.03052655 RMS(Int)= 0.00620094 Iteration 2 RMS(Cart)= 0.01546965 RMS(Int)= 0.00692678 Iteration 3 RMS(Cart)= 0.00781135 RMS(Int)= 0.00775267 Iteration 4 RMS(Cart)= 0.00393639 RMS(Int)= 0.00825059 Iteration 5 RMS(Cart)= 0.00198156 RMS(Int)= 0.00851790 Iteration 6 RMS(Cart)= 0.00099695 RMS(Int)= 0.00865617 Iteration 7 RMS(Cart)= 0.00050144 RMS(Int)= 0.00872661 Iteration 8 RMS(Cart)= 0.00025218 RMS(Int)= 0.00876226 Iteration 9 RMS(Cart)= 0.00012681 RMS(Int)= 0.00878024 Iteration 10 RMS(Cart)= 0.00006377 RMS(Int)= 0.00878930 Iteration 11 RMS(Cart)= 0.00003206 RMS(Int)= 0.00879386 Iteration 12 RMS(Cart)= 0.00001612 RMS(Int)= 0.00879615 Iteration 13 RMS(Cart)= 0.00000811 RMS(Int)= 0.00879730 Iteration 14 RMS(Cart)= 0.00000408 RMS(Int)= 0.00879788 Iteration 15 RMS(Cart)= 0.00000205 RMS(Int)= 0.00879817 Iteration 16 RMS(Cart)= 0.00000103 RMS(Int)= 0.00879832 Iteration 17 RMS(Cart)= 0.00000052 RMS(Int)= 0.00879839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145748 -0.553467 -0.114817 2 6 0 0.991209 0.133420 -0.324377 3 6 0 2.252719 -0.132484 0.403818 4 6 0 2.639310 0.553617 1.493871 5 6 0 3.810747 0.294326 2.343558 6 6 0 3.960212 1.030222 3.533041 7 6 0 5.044771 0.820010 4.383340 8 6 0 6.011668 -0.132627 4.060315 9 6 0 5.882764 -0.868955 2.878075 10 6 0 4.799434 -0.658152 2.030373 11 1 0 4.725800 -1.231967 1.110672 12 1 0 6.634506 -1.608529 2.613896 13 1 0 6.860046 -0.298589 4.718767 14 1 0 5.134365 1.401793 5.297404 15 1 0 3.209541 1.773996 3.791455 16 1 0 2.027637 1.401081 1.805811 17 6 0 -1.467394 -0.294337 -0.704368 18 6 0 -1.690634 0.658119 -1.717188 19 6 0 -2.966465 0.868773 -2.231502 20 6 0 -4.054662 0.132315 -1.751983 21 6 0 -3.850829 -0.820299 -0.753108 22 6 0 -2.572137 -1.030383 -0.239038 23 1 0 -2.420466 -1.774156 0.540252 24 1 0 -4.687162 -1.402182 -0.373670 25 1 0 -5.049117 0.298143 -2.157456 26 1 0 -3.113657 1.608316 -3.014630 27 1 0 -0.857373 1.231977 -2.113294 28 1 0 -0.109708 -1.401479 0.570175 29 1 0 0.951115 1.044519 -0.923162 30 1 0 2.791849 -1.043022 0.138273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344767 0.000000 3 C 2.489749 1.480668 0.000000 4 C 3.401479 2.489744 1.344769 0.000000 5 C 4.734576 3.885044 2.524325 1.470193 0.000000 6 C 5.716104 4.949637 3.749594 2.475914 1.406681 7 C 7.004380 6.250229 4.953726 3.769116 2.441284 8 C 7.451349 6.670930 5.244013 4.293060 2.823755 9 C 6.737944 5.931927 4.454387 3.802594 2.435607 10 C 5.391439 4.546868 3.067208 2.534236 1.408119 11 H 5.068941 4.227389 2.797255 2.772831 2.164925 12 H 7.384502 6.596563 5.124765 4.678774 3.415780 13 H 8.515260 7.750044 6.314574 5.379668 3.910420 14 H 7.809914 7.097812 5.882608 4.627263 3.421060 15 H 5.651018 4.955054 4.003281 2.663340 2.155754 16 H 3.497523 2.686791 2.089993 1.090709 2.166463 17 C 1.470194 2.524302 3.885037 4.734586 6.123329 18 C 2.534207 3.067167 4.546839 5.391682 6.847423 19 C 3.802574 4.454330 5.931889 6.738133 8.197059 20 C 4.293044 5.243937 6.670881 7.451331 8.869294 21 C 3.769117 4.953658 6.250189 7.004175 8.338554 22 C 2.475933 3.749554 4.949618 5.715874 7.011838 23 H 2.663370 4.003243 4.955034 5.650597 6.808712 24 H 4.627285 5.882550 7.097786 7.809613 9.081626 25 H 5.379651 6.314496 7.749992 8.515243 9.937623 26 H 4.678751 5.124715 6.596526 7.384822 8.853481 27 H 2.772749 2.797197 4.227325 5.069379 6.521815 28 H 1.090705 2.090013 2.686835 3.497529 4.624998 29 H 2.100021 1.090987 2.200087 2.988818 4.405877 30 H 2.988845 2.200083 1.090988 2.100040 2.773074 6 7 8 9 10 6 C 0.000000 7 C 1.394082 0.000000 8 C 2.416342 1.395261 0.000000 9 C 2.780657 2.412604 1.398744 0.000000 10 C 2.410998 2.789553 2.422055 1.391632 0.000000 11 H 3.401690 3.875914 3.400352 2.143375 1.086524 12 H 3.867775 3.399411 2.158319 1.087142 2.147372 13 H 3.403046 2.158472 1.086668 2.160682 3.406299 14 H 2.151668 1.087203 2.157428 3.401404 3.876731 15 H 1.087881 2.151391 3.399914 3.868536 3.397722 16 H 2.618340 4.010536 4.827790 4.600523 3.460307 17 C 7.012061 8.338755 8.869314 8.196884 6.847212 18 C 7.722398 9.088912 9.660760 8.989146 7.609058 19 C 9.013039 10.389341 11.008934 10.365150 8.989119 20 C 9.642403 10.996126 11.626866 11.008743 9.660542 21 C 9.099883 10.402183 10.995944 10.388970 9.088515 22 C 7.819608 9.099869 9.642205 9.012647 7.721972 23 H 7.585142 8.787991 9.283660 8.673433 7.456064 24 H 9.795717 11.057929 11.650620 11.071653 9.814709 25 H 10.681091 12.039142 12.695953 12.092341 10.744597 26 H 9.656387 11.041346 11.677212 11.036142 9.654323 27 H 7.425021 8.786995 9.335916 8.646221 7.262371 28 H 5.590706 6.785564 7.159769 6.443578 5.175363 29 H 5.377045 6.705772 7.199300 6.513981 5.141208 30 H 4.145825 5.154332 5.155431 4.134074 2.785420 11 12 13 14 15 11 H 0.000000 12 H 2.458585 0.000000 13 H 4.294712 2.489436 0.000000 14 H 4.963098 4.302752 2.490802 0.000000 15 H 4.303655 4.955654 4.299035 2.472117 0.000000 16 H 3.833568 5.561834 5.892909 4.673647 2.340672 17 C 6.521440 8.853179 9.937640 9.081924 6.809123 18 C 7.262220 9.654219 10.744810 9.815200 7.456678 19 C 8.646050 11.036012 12.092531 11.072126 8.674012 20 C 9.335555 11.676890 12.695950 11.650908 9.284044 21 C 8.786451 11.040846 12.038956 11.058033 8.788188 22 C 7.424436 9.655867 10.680892 9.795808 7.585329 23 H 7.189470 9.290854 10.284221 9.475897 7.406530 24 H 9.530798 11.711033 12.668420 11.682711 9.475985 25 H 10.419737 12.763552 13.764691 12.668713 10.284606 26 H 9.302818 11.707053 12.763874 11.711636 9.291559 27 H 6.901942 9.302852 10.420089 9.531433 7.190246 28 H 4.868573 7.050112 8.185637 7.596402 5.610499 29 H 4.854598 7.200721 8.279539 7.504843 5.278280 30 H 2.172884 4.605922 6.171332 6.170991 4.632040 16 17 18 19 20 16 H 0.000000 17 C 4.625007 0.000000 18 C 5.175814 1.408124 0.000000 19 C 6.443935 2.435606 1.391632 0.000000 20 C 7.159750 2.823736 2.422046 1.398743 0.000000 21 C 6.785201 2.441265 2.789554 2.412616 1.395268 22 C 5.590291 1.406681 2.411019 2.780684 2.416350 23 H 5.609758 2.155757 3.397742 3.868566 3.399936 24 H 7.595851 3.421050 3.876733 3.401408 2.157426 25 H 8.185622 3.910401 3.406293 2.160681 1.086668 26 H 7.050709 3.415784 2.147376 1.087142 2.158320 27 H 4.869421 2.164910 1.086525 2.143399 3.400361 28 H 3.734887 2.166457 3.460246 4.600489 4.827796 29 H 2.955221 2.773012 2.785430 4.134014 5.155275 30 H 3.055870 4.405874 5.140941 6.513753 7.199250 21 22 23 24 25 21 C 0.000000 22 C 1.394079 0.000000 23 H 2.151409 1.087885 0.000000 24 H 1.087204 2.151671 2.472150 0.000000 25 H 2.158472 3.403048 4.299053 2.490784 0.000000 26 H 3.399423 3.867801 4.955685 4.302753 2.489439 27 H 3.875916 3.401694 4.303650 4.963101 4.294731 28 H 4.010591 2.618415 2.340809 4.673749 5.892916 29 H 5.154137 4.145666 4.631853 6.170774 6.171171 30 H 6.705919 5.377255 5.278672 7.505111 8.279484 26 27 28 29 30 26 H 0.000000 27 H 2.458629 0.000000 28 H 5.561781 3.833419 0.000000 29 H 4.605918 2.173059 3.055864 0.000000 30 H 7.200375 4.854070 2.955345 2.978720 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2149810 0.1476323 0.1468165 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.8136182989 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.004651 0.003228 -0.008052 Rot= 1.000000 -0.000297 0.000001 0.000522 Ang= -0.07 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) = -618.099921284 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971480 -0.003484857 -0.003233402 2 6 -0.004217627 0.010482990 0.006571517 3 6 -0.003576044 -0.010487442 0.006927655 4 6 0.001810067 0.003487977 -0.003325394 5 6 0.000633597 0.000187101 -0.000001162 6 6 -0.000115283 -0.000108796 -0.000289343 7 6 0.000055240 -0.000126140 0.000027088 8 6 -0.000088492 -0.000057379 -0.000185833 9 6 0.000013123 0.000087445 0.000235052 10 6 -0.000068345 0.000044846 0.000035877 11 1 0.000041639 0.000194158 0.000144244 12 1 -0.000052661 0.000081527 0.000060556 13 1 -0.000021873 0.000000783 -0.000053307 14 1 -0.000011536 -0.000126370 -0.000187431 15 1 0.000068131 -0.000052449 -0.000076469 16 1 0.000242362 0.000099263 -0.000196547 17 6 -0.000312619 -0.000181266 -0.000550386 18 6 0.000005254 -0.000042987 0.000077442 19 6 -0.000211198 -0.000087987 0.000109765 20 6 0.000202752 0.000053834 -0.000012951 21 6 -0.000054373 0.000124187 -0.000035003 22 6 0.000310996 0.000111506 -0.000050565 23 1 0.000031015 0.000052569 -0.000098579 24 1 0.000168178 0.000127365 -0.000082726 25 1 0.000057610 -0.000000243 -0.000008356 26 1 -0.000025933 -0.000081842 0.000075599 27 1 -0.000147518 -0.000196839 0.000034562 28 1 0.000053591 -0.000100559 -0.000307218 29 1 0.001562699 -0.001499038 -0.002836345 30 1 0.001675768 0.001498645 -0.002768340 ------------------------------------------------------------------- Cartesian Forces: Max 0.010487442 RMS 0.002165213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006454741 RMS 0.000874216 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 23 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00111 0.00144 0.00760 0.01582 0.01635 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01862 Eigenvalues --- 0.01979 0.02099 0.02151 0.02210 0.02331 Eigenvalues --- 0.02410 0.02415 0.02491 0.02598 0.02652 Eigenvalues --- 0.02674 0.02698 0.02769 0.02801 0.02860 Eigenvalues --- 0.03215 0.11856 0.12060 0.12805 0.13634 Eigenvalues --- 0.14108 0.14853 0.15472 0.15814 0.15826 Eigenvalues --- 0.15971 0.16002 0.16006 0.16029 0.16088 Eigenvalues --- 0.16849 0.18047 0.19871 0.21321 0.21728 Eigenvalues --- 0.21833 0.22006 0.22138 0.22360 0.23501 Eigenvalues --- 0.24595 0.25542 0.31923 0.33102 0.33619 Eigenvalues --- 0.34508 0.34788 0.34800 0.34809 0.34812 Eigenvalues --- 0.34816 0.34818 0.34824 0.34826 0.34831 Eigenvalues --- 0.34877 0.35056 0.35312 0.35605 0.36565 Eigenvalues --- 0.38297 0.38418 0.39567 0.40087 0.40897 Eigenvalues --- 0.41870 0.42112 0.42931 0.43439 0.44497 Eigenvalues --- 0.49394 0.60434 0.645621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.26118098D-03 EMin= 1.11404608D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10209281 RMS(Int)= 0.00825760 Iteration 2 RMS(Cart)= 0.01937124 RMS(Int)= 0.00081703 Iteration 3 RMS(Cart)= 0.00035290 RMS(Int)= 0.00080497 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00080497 Iteration 1 RMS(Cart)= 0.00023318 RMS(Int)= 0.00004897 Iteration 2 RMS(Cart)= 0.00011824 RMS(Int)= 0.00005475 Iteration 3 RMS(Cart)= 0.00005996 RMS(Int)= 0.00006132 Iteration 4 RMS(Cart)= 0.00003040 RMS(Int)= 0.00006530 Iteration 5 RMS(Cart)= 0.00001542 RMS(Int)= 0.00006745 Iteration 6 RMS(Cart)= 0.00000782 RMS(Int)= 0.00006858 Iteration 7 RMS(Cart)= 0.00000396 RMS(Int)= 0.00006915 Iteration 8 RMS(Cart)= 0.00000201 RMS(Int)= 0.00006945 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00006960 Iteration 10 RMS(Cart)= 0.00000052 RMS(Int)= 0.00006967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54124 -0.00048 0.00000 -0.00557 -0.00557 2.53567 R2 2.77826 0.00017 0.00000 0.00290 0.00290 2.78116 R3 2.06113 -0.00011 0.00000 -0.00085 -0.00085 2.06028 R4 2.79806 0.00163 0.00000 0.01293 0.01293 2.81099 R5 2.06167 0.00025 0.00000 0.00072 0.00072 2.06239 R6 2.54124 -0.00048 0.00000 -0.00452 -0.00452 2.53672 R7 2.06167 0.00025 0.00000 0.00064 0.00064 2.06231 R8 2.77826 0.00017 0.00000 0.00311 0.00311 2.78137 R9 2.06114 -0.00012 0.00000 -0.00093 -0.00093 2.06022 R10 2.65824 -0.00049 0.00000 -0.00165 -0.00165 2.65659 R11 2.66096 -0.00021 0.00000 -0.00099 -0.00099 2.65997 R12 2.63443 -0.00006 0.00000 0.00055 0.00055 2.63498 R13 2.05580 -0.00010 0.00000 -0.00017 -0.00017 2.05563 R14 2.63666 -0.00021 0.00000 -0.00075 -0.00075 2.63591 R15 2.05452 -0.00023 0.00000 -0.00057 -0.00057 2.05395 R16 2.64324 -0.00042 0.00000 -0.00094 -0.00094 2.64231 R17 2.05351 -0.00005 0.00000 -0.00023 -0.00023 2.05328 R18 2.62980 -0.00007 0.00000 0.00018 0.00018 2.62998 R19 2.05440 -0.00011 0.00000 -0.00022 -0.00022 2.05418 R20 2.05323 -0.00023 0.00000 -0.00059 -0.00059 2.05265 R21 2.66097 -0.00021 0.00000 -0.00181 -0.00181 2.65916 R22 2.65824 -0.00049 0.00000 -0.00211 -0.00211 2.65613 R23 2.62980 -0.00007 0.00000 0.00080 0.00080 2.63060 R24 2.05324 -0.00023 0.00000 -0.00062 -0.00062 2.05261 R25 2.64324 -0.00042 0.00000 -0.00174 -0.00174 2.64150 R26 2.05440 -0.00011 0.00000 -0.00023 -0.00023 2.05417 R27 2.63668 -0.00021 0.00000 -0.00029 -0.00029 2.63639 R28 2.05351 -0.00005 0.00000 -0.00012 -0.00012 2.05339 R29 2.63443 -0.00006 0.00000 0.00031 0.00031 2.63474 R30 2.05452 -0.00023 0.00000 -0.00064 -0.00064 2.05388 R31 2.05581 -0.00010 0.00000 -0.00023 -0.00023 2.05557 A1 2.22374 -0.00018 0.00000 -0.00015 -0.00016 2.22358 A2 2.05676 0.00010 0.00000 -0.00056 -0.00056 2.05620 A3 2.00268 0.00008 0.00000 0.00069 0.00069 2.00337 A4 2.15551 0.00044 0.00000 0.00734 0.00338 2.15889 A5 2.07262 0.00104 0.00000 0.02002 0.01608 2.08870 A6 2.03891 -0.00068 0.00000 0.00033 -0.00365 2.03527 A7 2.15550 0.00044 0.00000 0.00907 0.00519 2.16069 A8 2.03891 -0.00068 0.00000 -0.00048 -0.00437 2.03453 A9 2.07264 0.00103 0.00000 0.01879 0.01494 2.08758 A10 2.22377 -0.00019 0.00000 -0.00047 -0.00047 2.22330 A11 2.05672 0.00011 0.00000 -0.00167 -0.00168 2.05504 A12 2.00268 0.00008 0.00000 0.00213 0.00212 2.00481 A13 2.07271 -0.00013 0.00000 -0.00044 -0.00044 2.07227 A14 2.15341 0.00015 0.00000 0.00120 0.00120 2.15461 A15 2.05707 -0.00002 0.00000 -0.00077 -0.00077 2.05630 A16 2.11710 -0.00003 0.00000 0.00045 0.00045 2.11755 A17 2.07740 -0.00003 0.00000 0.00038 0.00038 2.07778 A18 2.08867 0.00006 0.00000 -0.00082 -0.00082 2.08785 A19 2.09540 0.00007 0.00000 0.00041 0.00041 2.09581 A20 2.09004 -0.00003 0.00000 -0.00191 -0.00191 2.08813 A21 2.09775 -0.00005 0.00000 0.00150 0.00150 2.09924 A22 2.08431 -0.00005 0.00000 -0.00100 -0.00100 2.08331 A23 2.10020 0.00005 0.00000 0.00091 0.00091 2.10111 A24 2.09867 0.00000 0.00000 0.00009 0.00009 2.09876 A25 2.10233 -0.00003 0.00000 0.00039 0.00039 2.10272 A26 2.09415 -0.00003 0.00000 0.00066 0.00066 2.09480 A27 2.08670 0.00006 0.00000 -0.00105 -0.00105 2.08565 A28 2.11013 0.00006 0.00000 0.00052 0.00052 2.11065 A29 2.09198 -0.00005 0.00000 0.00101 0.00101 2.09300 A30 2.08102 -0.00000 0.00000 -0.00152 -0.00152 2.07950 A31 2.15336 0.00016 0.00000 0.00033 0.00033 2.15369 A32 2.07273 -0.00014 0.00000 -0.00055 -0.00055 2.07219 A33 2.05709 -0.00002 0.00000 0.00022 0.00022 2.05731 A34 2.11012 0.00005 0.00000 0.00034 0.00034 2.11047 A35 2.09195 -0.00005 0.00000 -0.00010 -0.00010 2.09185 A36 2.08106 -0.00000 0.00000 -0.00024 -0.00024 2.08082 A37 2.10232 -0.00002 0.00000 -0.00013 -0.00013 2.10218 A38 2.08671 0.00005 0.00000 -0.00188 -0.00188 2.08482 A39 2.09415 -0.00003 0.00000 0.00202 0.00202 2.09617 A40 2.08432 -0.00005 0.00000 -0.00059 -0.00059 2.08373 A41 2.09867 0.00000 0.00000 0.00065 0.00065 2.09932 A42 2.10019 0.00005 0.00000 -0.00006 -0.00006 2.10012 A43 2.09541 0.00007 0.00000 0.00053 0.00053 2.09593 A44 2.09773 -0.00004 0.00000 0.00067 0.00067 2.09840 A45 2.09005 -0.00003 0.00000 -0.00119 -0.00119 2.08885 A46 2.11708 -0.00002 0.00000 -0.00036 -0.00036 2.11672 A47 2.07740 -0.00003 0.00000 0.00164 0.00164 2.07904 A48 2.08870 0.00005 0.00000 -0.00128 -0.00128 2.08742 D1 3.04791 0.00265 0.00000 0.09367 0.09434 -3.14093 D2 0.10478 -0.00214 0.00000 -0.07481 -0.07548 0.02931 D3 -0.08857 0.00232 0.00000 0.09839 0.09907 0.01049 D4 -3.03170 -0.00247 0.00000 -0.07008 -0.07076 -3.10246 D5 0.12890 -0.00012 0.00000 -0.00309 -0.00309 0.12580 D6 -3.01230 -0.00009 0.00000 -0.00471 -0.00471 -3.01701 D7 -3.01767 0.00020 0.00000 -0.00769 -0.00769 -3.02536 D8 0.12432 0.00023 0.00000 -0.00931 -0.00931 0.11501 D9 -1.67552 -0.00645 0.00000 0.00000 0.00000 -1.67552 D10 1.27122 -0.00157 0.00000 0.16556 0.16516 1.43638 D11 1.27115 -0.00157 0.00000 0.16753 0.16709 1.43824 D12 -2.06530 0.00331 0.00000 0.33309 0.33225 -1.73305 D13 3.04783 0.00265 0.00000 0.08939 0.09005 3.13789 D14 -0.08869 0.00232 0.00000 0.09396 0.09462 0.00593 D15 0.10464 -0.00214 0.00000 -0.07714 -0.07779 0.02685 D16 -3.03189 -0.00247 0.00000 -0.07256 -0.07322 -3.10511 D17 -3.01322 -0.00009 0.00000 -0.00622 -0.00622 -3.01944 D18 0.12792 -0.00012 0.00000 -0.00613 -0.00612 0.12180 D19 0.12343 0.00023 0.00000 -0.01068 -0.01068 0.11275 D20 -3.01861 0.00020 0.00000 -0.01059 -0.01059 -3.02920 D21 3.13256 -0.00006 0.00000 -0.00008 -0.00008 3.13247 D22 -0.00477 -0.00005 0.00000 -0.00058 -0.00058 -0.00536 D23 -0.00861 -0.00003 0.00000 -0.00017 -0.00017 -0.00878 D24 3.13725 -0.00002 0.00000 -0.00068 -0.00068 3.13657 D25 -3.13276 0.00006 0.00000 0.00025 0.00025 -3.13251 D26 0.01981 0.00008 0.00000 -0.00169 -0.00169 0.01811 D27 0.00838 0.00002 0.00000 0.00034 0.00034 0.00873 D28 -3.12223 0.00004 0.00000 -0.00160 -0.00160 -3.12383 D29 0.00339 0.00002 0.00000 0.00016 0.00016 0.00355 D30 -3.13957 0.00001 0.00000 -0.00101 -0.00101 -3.14058 D31 3.14069 0.00001 0.00000 0.00067 0.00067 3.14136 D32 -0.00227 -0.00001 0.00000 -0.00050 -0.00050 -0.00277 D33 0.00228 -0.00001 0.00000 -0.00031 -0.00031 0.00197 D34 3.13921 -0.00002 0.00000 -0.00030 -0.00030 3.13892 D35 -3.13794 0.00001 0.00000 0.00087 0.00087 -3.13706 D36 -0.00100 -0.00000 0.00000 0.00088 0.00088 -0.00012 D37 -0.00248 -0.00000 0.00000 0.00048 0.00048 -0.00200 D38 3.13399 -0.00001 0.00000 0.00026 0.00026 3.13426 D39 -3.13942 0.00001 0.00000 0.00046 0.00047 -3.13895 D40 -0.00294 -0.00000 0.00000 0.00025 0.00025 -0.00269 D41 -0.00298 -0.00001 0.00000 -0.00050 -0.00050 -0.00348 D42 3.12770 -0.00002 0.00000 0.00144 0.00144 3.12914 D43 -3.13948 0.00000 0.00000 -0.00029 -0.00029 -3.13977 D44 -0.00879 -0.00002 0.00000 0.00165 0.00165 -0.00714 D45 -3.13280 0.00006 0.00000 -0.00229 -0.00229 -3.13509 D46 0.01982 0.00008 0.00000 -0.00267 -0.00267 0.01715 D47 0.00840 0.00003 0.00000 -0.00069 -0.00069 0.00771 D48 -3.12217 0.00004 0.00000 -0.00107 -0.00107 -3.12324 D49 3.13258 -0.00007 0.00000 0.00282 0.00282 3.13539 D50 -0.00475 -0.00005 0.00000 0.00174 0.00173 -0.00302 D51 -0.00864 -0.00003 0.00000 0.00129 0.00129 -0.00735 D52 3.13722 -0.00002 0.00000 0.00021 0.00021 3.13743 D53 -0.00298 -0.00001 0.00000 0.00013 0.00013 -0.00285 D54 -3.13946 0.00000 0.00000 0.00022 0.00022 -3.13924 D55 3.12765 -0.00003 0.00000 0.00051 0.00051 3.12816 D56 -0.00882 -0.00002 0.00000 0.00059 0.00059 -0.00823 D57 -0.00248 -0.00000 0.00000 -0.00013 -0.00013 -0.00261 D58 -3.13940 0.00001 0.00000 0.00006 0.00006 -3.13934 D59 3.13398 -0.00001 0.00000 -0.00024 -0.00024 3.13375 D60 -0.00295 -0.00000 0.00000 -0.00004 -0.00004 -0.00298 D61 0.00226 -0.00000 0.00000 0.00072 0.00072 0.00298 D62 -3.13792 0.00001 0.00000 -0.00013 -0.00013 -3.13805 D63 3.13918 -0.00002 0.00000 0.00053 0.00053 3.13971 D64 -0.00099 -0.00000 0.00000 -0.00033 -0.00033 -0.00132 D65 0.00342 0.00002 0.00000 -0.00133 -0.00133 0.00210 D66 3.14072 0.00001 0.00000 -0.00023 -0.00023 3.14049 D67 -3.13958 0.00001 0.00000 -0.00048 -0.00048 -3.14006 D68 -0.00228 -0.00001 0.00000 0.00062 0.00062 -0.00166 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.368523 0.001800 NO RMS Displacement 0.119691 0.001200 NO Predicted change in Energy=-1.391150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230436 -0.501836 -0.005788 2 6 0 0.920476 0.159255 -0.202869 3 6 0 2.182056 -0.145411 0.523959 4 6 0 2.588751 0.511555 1.621670 5 6 0 3.813759 0.274704 2.402414 6 6 0 3.990628 0.971748 3.610360 7 6 0 5.125214 0.780839 4.398102 8 6 0 6.116089 -0.112916 3.991881 9 6 0 5.959811 -0.809938 2.789868 10 6 0 4.826709 -0.618172 2.004879 11 1 0 4.732949 -1.162153 1.069382 12 1 0 6.728547 -1.503935 2.459665 13 1 0 7.003368 -0.263636 4.600656 14 1 0 5.233449 1.333599 5.327673 15 1 0 3.222394 1.670408 3.934367 16 1 0 1.950668 1.310097 2.000825 17 6 0 -1.520103 -0.270874 -0.676157 18 6 0 -1.683969 0.617012 -1.755477 19 6 0 -2.930568 0.801794 -2.346794 20 6 0 -4.047021 0.102749 -1.879057 21 6 0 -3.901214 -0.786465 -0.813978 22 6 0 -2.652000 -0.969966 -0.222622 23 1 0 -2.547555 -1.664494 0.608009 24 1 0 -4.759475 -1.339578 -0.441511 25 1 0 -5.018428 0.247461 -2.343964 26 1 0 -3.029531 1.492012 -3.180709 27 1 0 -0.827373 1.160988 -2.142975 28 1 0 -0.237849 -1.299992 0.736871 29 1 0 0.952911 0.987918 -0.912341 30 1 0 2.780082 -0.972772 0.138166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341819 0.000000 3 C 2.495554 1.487510 0.000000 4 C 3.409310 2.497238 1.342376 0.000000 5 C 4.770531 3.895114 2.523399 1.471837 0.000000 6 C 5.750249 4.962529 3.747646 2.476273 1.405805 7 C 7.051418 6.263795 4.952687 3.770244 2.441078 8 C 7.510725 6.683143 5.244440 4.295343 2.824425 9 C 6.799248 5.940598 4.455039 3.804612 2.435592 10 C 5.443439 4.553812 3.067706 2.536058 1.407597 11 H 5.121249 4.230803 2.799697 2.775591 2.164819 12 H 7.450510 6.602195 5.124756 4.679995 3.415088 13 H 8.579276 7.762362 6.314941 5.381832 3.910969 14 H 7.852940 7.111098 5.879978 4.626515 3.419637 15 H 5.671464 4.969822 4.001298 2.663271 2.155129 16 H 3.473732 2.691097 2.086427 1.090219 2.168968 17 C 1.471727 2.522982 3.893842 4.772304 6.182664 18 C 2.534953 3.066474 4.552281 5.447235 6.901466 19 C 3.804008 4.454190 5.939473 6.804104 8.265516 20 C 4.294296 5.242979 6.681128 7.513700 8.952789 21 C 3.769456 4.951417 6.261566 7.052438 8.425679 22 C 2.475911 3.746747 4.960380 5.749938 7.088445 23 H 2.664125 4.001353 4.968290 5.669597 6.888156 24 H 4.626430 5.879225 7.109361 7.853650 9.175737 25 H 5.380835 6.313687 7.760561 8.582841 10.026783 26 H 4.678727 5.123117 6.600482 7.455819 8.915364 27 H 2.772884 2.796866 4.227988 5.124863 6.556384 28 H 1.090253 2.086679 2.689671 3.471921 4.655021 29 H 2.107491 1.091369 2.204130 3.053540 4.436296 30 H 3.050528 2.203617 1.091329 2.107277 2.784152 6 7 8 9 10 6 C 0.000000 7 C 1.394371 0.000000 8 C 2.416534 1.394863 0.000000 9 C 2.779441 2.411128 1.398248 0.000000 10 C 2.409242 2.788163 2.421974 1.391726 0.000000 11 H 3.400168 3.874205 3.399261 2.142269 1.086214 12 H 3.866434 3.398295 2.158177 1.087024 2.146717 13 H 3.403448 2.158568 1.086549 2.160187 3.406112 14 H 2.150512 1.086904 2.157730 3.400413 3.875023 15 H 1.087791 2.151071 3.399561 3.867227 3.396225 16 H 2.620405 4.013078 4.831149 4.603299 3.462636 17 C 7.091297 8.427007 8.951366 8.261539 6.898594 18 C 7.817870 9.179234 9.716265 9.006870 7.619375 19 C 9.133429 10.506650 11.084110 10.393354 9.007148 20 C 9.772035 11.135189 11.738962 11.080097 9.713278 21 C 9.216684 10.540334 11.130872 10.498956 9.173382 22 C 7.911164 9.214200 9.766061 9.124911 7.811313 23 H 7.662358 8.900329 9.429566 8.824174 7.577982 24 H 9.915855 11.208260 11.808367 11.208274 9.919686 25 H 10.823200 12.191531 12.816016 12.165363 10.797615 26 H 9.781203 11.155448 11.733039 11.034266 9.646953 27 H 7.506652 8.852316 9.352591 8.618780 7.234553 28 H 5.594440 6.818864 7.237179 6.547208 5.265213 29 H 5.448193 6.756611 7.205666 6.481333 5.108425 30 H 4.159653 5.169318 5.169082 4.143515 2.792676 11 12 13 14 15 11 H 0.000000 12 H 2.456036 0.000000 13 H 4.293254 2.489520 0.000000 14 H 4.961081 4.302603 2.492454 0.000000 15 H 4.302710 4.954221 4.298863 2.469632 0.000000 16 H 3.836756 5.563941 5.896230 4.673876 2.342156 17 C 6.553010 8.910334 10.024688 9.177732 6.893242 18 C 7.233400 9.645530 10.800267 9.926488 7.586591 19 C 8.617241 11.032540 12.169030 11.217461 8.835520 20 C 9.347788 11.726842 12.815304 11.814359 9.439166 21 C 8.845166 11.145552 12.186120 11.209667 8.906672 22 C 7.499579 9.771103 10.816147 9.914257 7.665549 23 H 7.312383 9.460469 10.446232 9.581639 7.448392 24 H 9.613552 11.849830 12.843113 11.844319 9.587416 25 H 10.427238 12.811466 13.892895 12.850474 10.457216 26 H 9.239262 11.662315 12.817605 11.861471 9.473262 27 H 6.828866 9.240024 10.432000 9.621535 7.320807 28 H 4.983813 7.179156 8.272731 7.612250 5.569608 29 H 4.778987 7.137067 8.280552 7.574976 5.395083 30 H 2.171800 4.611059 6.184887 6.186222 4.646846 16 17 18 19 20 16 H 0.000000 17 C 4.659609 0.000000 18 C 5.272642 1.407169 0.000000 19 C 6.556419 2.435376 1.392053 0.000000 20 C 7.244546 2.823451 2.421519 1.397823 0.000000 21 C 6.823725 2.440188 2.787892 2.411274 1.395118 22 C 5.597049 1.405566 2.409404 2.780079 2.416729 23 H 5.569752 2.155671 3.396633 3.867834 3.399566 24 H 7.616548 3.419169 3.874724 3.400070 2.157414 25 H 8.280983 3.910055 3.406098 2.160197 1.086605 26 H 7.189142 3.414516 2.146497 1.087018 2.158619 27 H 4.991075 2.163714 1.086196 2.143360 3.399361 28 H 3.633146 2.167928 3.460920 4.601873 4.829137 29 H 3.096103 2.784985 2.793132 4.144118 5.168887 30 H 3.060869 4.432536 5.103043 6.475773 7.199672 21 22 23 24 25 21 C 0.000000 22 C 1.394242 0.000000 23 H 2.150669 1.087762 0.000000 24 H 1.086866 2.150808 2.469747 0.000000 25 H 2.158246 3.403263 4.298248 2.490999 0.000000 26 H 3.398927 3.867059 4.954818 4.302769 2.490936 27 H 3.873926 3.399704 4.302359 4.960770 4.294167 28 H 4.011121 2.618716 2.341840 4.672821 5.894073 29 H 5.169202 4.159857 4.647582 6.186297 6.185040 30 H 6.751371 5.444051 5.392861 7.570699 8.274461 26 27 28 29 30 26 H 0.000000 27 H 2.456820 0.000000 28 H 5.562033 3.833729 0.000000 29 H 4.610797 2.171135 3.061428 0.000000 30 H 7.130336 4.771821 3.094095 2.878615 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3464619 0.1453686 0.1440632 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.3019699401 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.007445 0.001296 0.012905 Rot= 1.000000 -0.000231 0.000003 0.000052 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101307187 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868661 -0.001104241 -0.000779549 2 6 0.001941249 0.001877084 0.002444486 3 6 -0.002693960 -0.001653308 0.000075946 4 6 0.000929110 0.000866946 -0.000310023 5 6 -0.000236497 -0.000084578 0.000205106 6 6 0.000089154 0.000085471 0.000159177 7 6 -0.000252716 0.000280852 -0.000085453 8 6 -0.000069779 -0.000016290 -0.000075497 9 6 0.000006889 -0.000046861 -0.000179725 10 6 0.000052132 -0.000085134 -0.000002387 11 1 -0.000105045 0.000045197 -0.000034327 12 1 0.000042628 0.000021486 0.000104212 13 1 0.000010254 0.000003190 0.000041664 14 1 0.000145142 -0.000124002 0.000047968 15 1 -0.000027924 -0.000052350 -0.000052905 16 1 0.000149585 0.000110972 0.000061223 17 6 0.000236649 0.000077452 0.000468160 18 6 -0.000260092 0.000066076 -0.000270057 19 6 0.000696842 0.000235636 -0.000037275 20 6 -0.000209593 -0.000228427 0.000124433 21 6 0.000072884 0.000003570 0.000138321 22 6 -0.000491384 -0.000176702 -0.000121516 23 1 0.000169846 0.000045438 -0.000008200 24 1 -0.000086623 0.000047641 -0.000077184 25 1 0.000017066 0.000024752 -0.000032762 26 1 -0.000235155 -0.000040011 0.000013040 27 1 -0.000010745 0.000025956 -0.000020154 28 1 0.000070100 -0.000129414 -0.000146277 29 1 0.000593608 -0.000664560 -0.000747863 30 1 0.000325034 0.000588160 -0.000902584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693960 RMS 0.000597980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838195 RMS 0.000277395 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 23 out of 31 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= -1.39D-03 DEPred=-1.39D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 1.9424D+00 1.4226D+00 Trust test= 9.96D-01 RLast= 4.74D-01 DXMaxT set to 1.42D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00144 0.00746 0.01583 0.01634 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01862 Eigenvalues --- 0.01957 0.02092 0.02151 0.02210 0.02329 Eigenvalues --- 0.02410 0.02422 0.02493 0.02595 0.02651 Eigenvalues --- 0.02681 0.02694 0.02761 0.02806 0.02846 Eigenvalues --- 0.03212 0.11964 0.12053 0.12831 0.13687 Eigenvalues --- 0.14202 0.14896 0.15482 0.15822 0.15828 Eigenvalues --- 0.15971 0.16002 0.16007 0.16042 0.16088 Eigenvalues --- 0.16866 0.18026 0.19925 0.21331 0.21739 Eigenvalues --- 0.21834 0.22006 0.22141 0.22364 0.23504 Eigenvalues --- 0.24597 0.25541 0.31932 0.33132 0.33698 Eigenvalues --- 0.34540 0.34787 0.34801 0.34809 0.34813 Eigenvalues --- 0.34816 0.34818 0.34824 0.34827 0.34833 Eigenvalues --- 0.34877 0.35058 0.35365 0.35611 0.36919 Eigenvalues --- 0.38294 0.38416 0.39570 0.40085 0.40910 Eigenvalues --- 0.41872 0.42138 0.42933 0.43438 0.44499 Eigenvalues --- 0.49392 0.60486 0.645731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-9.58390075D-05 EMin= 1.11278516D-03 Quartic linear search produced a step of 0.28991. Iteration 1 RMS(Cart)= 0.04775173 RMS(Int)= 0.00071546 Iteration 2 RMS(Cart)= 0.00136675 RMS(Int)= 0.00033339 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00033339 Iteration 1 RMS(Cart)= 0.00011361 RMS(Int)= 0.00002420 Iteration 2 RMS(Cart)= 0.00005773 RMS(Int)= 0.00002706 Iteration 3 RMS(Cart)= 0.00002934 RMS(Int)= 0.00003031 Iteration 4 RMS(Cart)= 0.00001491 RMS(Int)= 0.00003229 Iteration 5 RMS(Cart)= 0.00000758 RMS(Int)= 0.00003336 Iteration 6 RMS(Cart)= 0.00000385 RMS(Int)= 0.00003392 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00003421 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53567 0.00123 -0.00162 0.00315 0.00153 2.53720 R2 2.78116 0.00002 0.00084 -0.00044 0.00040 2.78156 R3 2.06028 -0.00001 -0.00025 0.00015 -0.00010 2.06018 R4 2.81099 -0.00184 0.00375 -0.00875 -0.00500 2.80599 R5 2.06239 -0.00000 0.00021 0.00010 0.00031 2.06270 R6 2.53672 0.00061 -0.00131 0.00205 0.00074 2.53746 R7 2.06231 0.00005 0.00019 0.00020 0.00038 2.06269 R8 2.78137 -0.00022 0.00090 -0.00147 -0.00057 2.78080 R9 2.06022 0.00001 -0.00027 0.00016 -0.00011 2.06011 R10 2.65659 0.00007 -0.00048 0.00048 0.00000 2.65659 R11 2.65997 -0.00002 -0.00029 0.00067 0.00038 2.66036 R12 2.63498 -0.00014 0.00016 -0.00039 -0.00023 2.63475 R13 2.05563 -0.00003 -0.00005 -0.00003 -0.00008 2.05554 R14 2.63591 0.00007 -0.00022 -0.00003 -0.00025 2.63566 R15 2.05395 -0.00001 -0.00016 0.00009 -0.00007 2.05388 R16 2.64231 0.00004 -0.00027 0.00064 0.00037 2.64268 R17 2.05328 0.00003 -0.00007 0.00014 0.00007 2.05335 R18 2.62998 -0.00005 0.00005 -0.00067 -0.00062 2.62936 R19 2.05418 -0.00002 -0.00006 0.00002 -0.00005 2.05413 R20 2.05265 0.00002 -0.00017 0.00010 -0.00007 2.05258 R21 2.65916 0.00028 -0.00052 0.00115 0.00063 2.65979 R22 2.65613 0.00029 -0.00061 0.00163 0.00102 2.65716 R23 2.63060 -0.00022 0.00023 -0.00067 -0.00044 2.63015 R24 2.05261 0.00001 -0.00018 0.00016 -0.00002 2.05259 R25 2.64150 0.00028 -0.00050 0.00106 0.00056 2.64206 R26 2.05417 -0.00001 -0.00007 -0.00001 -0.00007 2.05409 R27 2.63639 -0.00006 -0.00008 -0.00013 -0.00021 2.63618 R28 2.05339 0.00000 -0.00003 0.00003 0.00000 2.05339 R29 2.63474 -0.00006 0.00009 -0.00034 -0.00025 2.63449 R30 2.05388 0.00002 -0.00019 0.00021 0.00002 2.05390 R31 2.05557 -0.00002 -0.00007 -0.00001 -0.00008 2.05549 A1 2.22358 0.00016 -0.00004 0.00317 0.00313 2.22671 A2 2.05620 -0.00010 -0.00016 -0.00229 -0.00246 2.05374 A3 2.00337 -0.00006 0.00020 -0.00088 -0.00068 2.00268 A4 2.15889 0.00047 0.00098 0.00356 0.00291 2.16180 A5 2.08870 0.00011 0.00466 -0.00024 0.00279 2.09149 A6 2.03527 -0.00056 -0.00106 -0.00308 -0.00576 2.02951 A7 2.16069 0.00023 0.00151 0.00147 0.00136 2.16205 A8 2.03453 -0.00048 -0.00127 -0.00183 -0.00470 2.02983 A9 2.08758 0.00028 0.00433 0.00065 0.00335 2.09093 A10 2.22330 0.00016 -0.00014 0.00387 0.00373 2.22702 A11 2.05504 0.00009 -0.00049 -0.00069 -0.00118 2.05386 A12 2.00481 -0.00025 0.00062 -0.00318 -0.00256 2.00225 A13 2.07227 -0.00001 -0.00013 -0.00107 -0.00119 2.07108 A14 2.15461 -0.00016 0.00035 0.00077 0.00112 2.15574 A15 2.05630 0.00016 -0.00022 0.00029 0.00007 2.05637 A16 2.11755 -0.00009 0.00013 0.00008 0.00020 2.11776 A17 2.07778 -0.00003 0.00011 -0.00054 -0.00043 2.07735 A18 2.08785 0.00011 -0.00024 0.00047 0.00023 2.08808 A19 2.09581 -0.00006 0.00012 -0.00058 -0.00047 2.09534 A20 2.08813 0.00023 -0.00055 0.00193 0.00137 2.08950 A21 2.09924 -0.00017 0.00043 -0.00134 -0.00090 2.09834 A22 2.08331 0.00015 -0.00029 0.00082 0.00053 2.08384 A23 2.10111 -0.00010 0.00026 -0.00045 -0.00018 2.10093 A24 2.09876 -0.00005 0.00002 -0.00036 -0.00034 2.09841 A25 2.10272 -0.00009 0.00011 -0.00033 -0.00021 2.10250 A26 2.09480 -0.00007 0.00019 -0.00111 -0.00092 2.09388 A27 2.08565 0.00016 -0.00030 0.00145 0.00115 2.08680 A28 2.11065 -0.00007 0.00015 -0.00025 -0.00010 2.11055 A29 2.09300 -0.00009 0.00029 -0.00031 -0.00002 2.09298 A30 2.07950 0.00016 -0.00044 0.00058 0.00014 2.07965 A31 2.15369 0.00004 0.00009 0.00102 0.00111 2.15480 A32 2.07219 0.00003 -0.00016 -0.00023 -0.00038 2.07180 A33 2.05731 -0.00007 0.00006 -0.00079 -0.00073 2.05658 A34 2.11047 -0.00002 0.00010 0.00009 0.00019 2.11065 A35 2.09185 0.00004 -0.00003 0.00072 0.00069 2.09254 A36 2.08082 -0.00002 -0.00007 -0.00076 -0.00084 2.07999 A37 2.10218 -0.00000 -0.00004 0.00010 0.00006 2.10225 A38 2.08482 0.00024 -0.00055 0.00196 0.00141 2.08623 A39 2.09617 -0.00024 0.00058 -0.00205 -0.00147 2.09470 A40 2.08373 0.00010 -0.00017 0.00042 0.00025 2.08397 A41 2.09932 -0.00009 0.00019 -0.00033 -0.00014 2.09918 A42 2.10012 -0.00000 -0.00002 -0.00008 -0.00010 2.10003 A43 2.09593 -0.00007 0.00015 -0.00054 -0.00039 2.09554 A44 2.09840 -0.00009 0.00019 -0.00113 -0.00094 2.09746 A45 2.08885 0.00016 -0.00035 0.00168 0.00133 2.09018 A46 2.11672 0.00005 -0.00010 0.00074 0.00064 2.11736 A47 2.07904 -0.00021 0.00048 -0.00214 -0.00166 2.07738 A48 2.08742 0.00015 -0.00037 0.00140 0.00103 2.08845 D1 -3.14093 0.00026 0.02735 -0.00836 0.01927 -3.12166 D2 0.02931 -0.00069 -0.02188 -0.01851 -0.04068 -0.01137 D3 0.01049 0.00027 0.02872 -0.00796 0.02104 0.03153 D4 -3.10246 -0.00069 -0.02051 -0.01811 -0.03891 -3.14137 D5 0.12580 -0.00001 -0.00090 -0.04526 -0.04615 0.07965 D6 -3.01701 -0.00003 -0.00136 -0.04541 -0.04678 -3.06378 D7 -3.02536 -0.00001 -0.00223 -0.04566 -0.04789 -3.07325 D8 0.11501 -0.00003 -0.00270 -0.04581 -0.04851 0.06650 D9 -1.67552 -0.00111 0.00000 0.00000 0.00000 -1.67551 D10 1.43638 -0.00013 0.04788 0.01134 0.05902 1.49539 D11 1.43824 -0.00017 0.04844 0.00990 0.05813 1.49637 D12 -1.73305 0.00081 0.09632 0.02123 0.11714 -1.61591 D13 3.13789 0.00036 0.02611 -0.00396 0.02243 -3.12287 D14 0.00593 0.00037 0.02743 -0.00373 0.02398 0.02991 D15 0.02685 -0.00063 -0.02255 -0.01558 -0.03841 -0.01157 D16 -3.10511 -0.00062 -0.02123 -0.01535 -0.03686 3.14122 D17 -3.01944 -0.00004 -0.00180 -0.05052 -0.05232 -3.07177 D18 0.12180 0.00000 -0.00178 -0.04814 -0.04991 0.07188 D19 0.11275 -0.00005 -0.00310 -0.05074 -0.05384 0.05891 D20 -3.02920 -0.00000 -0.00307 -0.04836 -0.05143 -3.08062 D21 3.13247 0.00005 -0.00002 0.00663 0.00661 3.13908 D22 -0.00536 0.00005 -0.00017 0.00533 0.00516 -0.00020 D23 -0.00878 0.00001 -0.00005 0.00439 0.00434 -0.00445 D24 3.13657 0.00001 -0.00020 0.00308 0.00289 3.13946 D25 -3.13251 -0.00005 0.00007 -0.00623 -0.00616 -3.13867 D26 0.01811 -0.00004 -0.00049 -0.00913 -0.00962 0.00849 D27 0.00873 -0.00000 0.00010 -0.00387 -0.00377 0.00496 D28 -3.12383 0.00001 -0.00046 -0.00677 -0.00723 -3.13106 D29 0.00355 -0.00001 0.00005 -0.00235 -0.00230 0.00125 D30 -3.14058 0.00002 -0.00029 0.00086 0.00057 -3.14001 D31 3.14136 -0.00001 0.00019 -0.00104 -0.00084 3.14052 D32 -0.00277 0.00002 -0.00014 0.00217 0.00203 -0.00075 D33 0.00197 0.00001 -0.00009 -0.00034 -0.00043 0.00155 D34 3.13892 0.00002 -0.00009 0.00209 0.00201 3.14092 D35 -3.13706 -0.00002 0.00025 -0.00357 -0.00331 -3.14037 D36 -0.00012 -0.00002 0.00026 -0.00114 -0.00088 -0.00100 D37 -0.00200 -0.00001 0.00014 0.00084 0.00098 -0.00103 D38 3.13426 0.00000 0.00008 0.00300 0.00308 3.13734 D39 -3.13895 -0.00002 0.00013 -0.00159 -0.00145 -3.14041 D40 -0.00269 -0.00000 0.00007 0.00058 0.00065 -0.00204 D41 -0.00348 0.00000 -0.00015 0.00132 0.00118 -0.00230 D42 3.12914 -0.00001 0.00042 0.00420 0.00462 3.13376 D43 -3.13977 -0.00001 -0.00009 -0.00082 -0.00091 -3.14068 D44 -0.00714 -0.00002 0.00048 0.00205 0.00253 -0.00462 D45 -3.13509 0.00000 -0.00066 -0.00221 -0.00287 -3.13797 D46 0.01715 -0.00002 -0.00077 -0.00736 -0.00814 0.00901 D47 0.00771 0.00002 -0.00020 -0.00206 -0.00226 0.00545 D48 -3.12324 0.00001 -0.00031 -0.00721 -0.00752 -3.13076 D49 3.13539 -0.00001 0.00082 0.00200 0.00282 3.13821 D50 -0.00302 0.00001 0.00050 0.00091 0.00141 -0.00161 D51 -0.00735 -0.00003 0.00037 0.00186 0.00223 -0.00512 D52 3.13743 -0.00001 0.00006 0.00076 0.00082 3.13825 D53 -0.00285 -0.00002 0.00004 0.00035 0.00039 -0.00246 D54 -3.13924 -0.00002 0.00006 -0.00176 -0.00170 -3.14094 D55 3.12816 0.00000 0.00015 0.00548 0.00563 3.13379 D56 -0.00823 -0.00000 0.00017 0.00337 0.00354 -0.00469 D57 -0.00261 0.00001 -0.00004 0.00160 0.00156 -0.00105 D58 -3.13934 0.00000 0.00002 -0.00034 -0.00033 -3.13966 D59 3.13375 0.00002 -0.00007 0.00374 0.00367 3.13741 D60 -0.00298 0.00001 -0.00001 0.00179 0.00178 -0.00120 D61 0.00298 -0.00002 0.00021 -0.00180 -0.00159 0.00139 D62 -3.13805 -0.00000 -0.00004 -0.00094 -0.00098 -3.13903 D63 3.13971 -0.00001 0.00015 0.00015 0.00030 3.14001 D64 -0.00132 0.00001 -0.00009 0.00101 0.00091 -0.00041 D65 0.00210 0.00003 -0.00038 0.00006 -0.00033 0.00177 D66 3.14049 0.00001 -0.00007 0.00115 0.00108 3.14157 D67 -3.14006 0.00001 -0.00014 -0.00080 -0.00094 -3.14100 D68 -0.00166 -0.00000 0.00018 0.00029 0.00047 -0.00119 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.154232 0.001800 NO RMS Displacement 0.047445 0.001200 NO Predicted change in Energy=-1.213747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249901 -0.491530 0.015988 2 6 0 0.907945 0.160921 -0.174676 3 6 0 2.165003 -0.155700 0.549462 4 6 0 2.577471 0.491613 1.651225 5 6 0 3.812274 0.262086 2.418031 6 6 0 4.018856 0.996012 3.599119 7 6 0 5.167209 0.820889 4.370190 8 6 0 6.140986 -0.095992 3.974759 9 6 0 5.953903 -0.832518 2.800801 10 6 0 4.807504 -0.655873 2.032327 11 1 0 4.687424 -1.233788 1.120528 12 1 0 6.708664 -1.546743 2.481765 13 1 0 7.038216 -0.236185 4.571414 14 1 0 5.299310 1.401288 5.279568 15 1 0 3.263292 1.712198 3.914385 16 1 0 1.933787 1.276938 2.047949 17 6 0 -1.532420 -0.263139 -0.669275 18 6 0 -1.695686 0.652871 -1.725364 19 6 0 -2.935006 0.830114 -2.333499 20 6 0 -4.045385 0.095734 -1.906319 21 6 0 -3.901142 -0.819717 -0.863638 22 6 0 -2.659089 -0.995594 -0.255435 23 1 0 -2.554110 -1.711169 0.557009 24 1 0 -4.755424 -1.398993 -0.523127 25 1 0 -5.011202 0.235089 -2.384323 26 1 0 -3.035213 1.543280 -3.147673 27 1 0 -0.845320 1.228963 -2.078620 28 1 0 -0.268643 -1.280217 0.768421 29 1 0 0.966377 0.957131 -0.919044 30 1 0 2.782659 -0.947970 0.122554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342629 0.000000 3 C 2.495825 1.484864 0.000000 4 C 3.410954 2.496115 1.342768 0.000000 5 C 4.779019 3.894546 2.525787 1.471534 0.000000 6 C 5.768353 4.961519 3.750149 2.475136 1.405807 7 C 7.072949 6.263601 4.956302 3.769342 2.441114 8 C 7.528065 6.683452 5.248301 4.294500 2.823919 9 C 6.808718 5.941555 4.458965 3.804621 2.435414 10 C 5.447016 4.554622 3.071135 2.536733 1.407799 11 H 5.113526 4.231694 2.801963 2.776788 2.164957 12 H 7.457558 6.604630 5.129683 4.680967 3.415406 13 H 8.598475 7.762943 6.319081 5.381026 3.910503 14 H 7.879200 7.111355 5.884046 4.626099 3.420154 15 H 5.691788 4.967347 4.002248 2.661216 2.154828 16 H 3.467686 2.690336 2.085996 1.090163 2.166933 17 C 1.471938 2.525834 3.894586 4.779704 6.194600 18 C 2.536189 3.070105 4.553410 5.448599 6.903482 19 C 3.804815 4.458319 5.940824 6.810287 8.271970 20 C 4.294861 5.247696 6.683038 7.528284 8.970534 21 C 3.770015 4.956172 6.263856 7.072238 8.452009 22 C 2.476274 3.750704 4.962373 5.767902 7.113910 23 H 2.662631 4.003238 4.968860 5.690578 6.920115 24 H 4.627512 5.884598 7.112562 7.878677 9.209509 25 H 5.381399 6.318571 7.762586 8.598803 10.045749 26 H 4.680509 5.128170 6.602848 7.459065 8.916648 27 H 2.775248 2.799938 4.229202 5.115753 6.545831 28 H 1.090200 2.085827 2.689817 3.466856 4.664097 29 H 2.110032 1.091535 2.198092 3.068976 4.440528 30 H 3.068569 2.198304 1.091531 2.109819 2.791694 6 7 8 9 10 6 C 0.000000 7 C 1.394250 0.000000 8 C 2.415991 1.394733 0.000000 9 C 2.779431 2.411561 1.398445 0.000000 10 C 2.409466 2.788516 2.421711 1.391397 0.000000 11 H 3.400353 3.874557 3.399125 2.142032 1.086177 12 H 3.866413 3.398223 2.157769 1.086999 2.147103 13 H 3.402969 2.158371 1.086588 2.160190 3.405757 14 H 2.151214 1.086868 2.157033 3.400392 3.875353 15 H 1.087747 2.151067 3.399165 3.867174 3.396248 16 H 2.613917 4.006969 4.826806 4.601948 3.463272 17 C 7.114866 8.453186 8.970850 8.271073 6.902719 18 C 7.818175 9.180596 9.719343 9.011590 7.623945 19 C 9.142192 10.515961 11.091683 10.398946 9.011940 20 C 9.805729 11.171047 11.763757 11.090734 9.718615 21 C 9.270353 10.598092 11.170417 10.514285 9.178997 22 C 7.963607 9.270758 9.805363 9.140612 7.816603 23 H 7.732215 8.976104 9.481272 8.842676 7.581793 24 H 9.985838 11.284108 11.860040 11.227603 9.926337 25 H 10.859214 12.229745 12.842073 12.176158 10.803130 26 H 9.776431 11.149881 11.731108 11.037797 9.652818 27 H 7.480053 8.826334 9.338489 8.619041 7.239262 28 H 5.619317 6.850977 7.264045 6.561332 5.268258 29 H 5.452792 6.755853 7.199650 6.474218 5.105549 30 H 4.170582 5.182408 5.181092 4.152484 2.798669 11 12 13 14 15 11 H 0.000000 12 H 2.456892 0.000000 13 H 4.293023 2.488534 0.000000 14 H 4.961415 4.301728 2.491304 0.000000 15 H 4.302630 4.954159 4.298597 2.470983 0.000000 16 H 3.840101 5.564245 5.891741 4.667501 2.332513 17 C 6.544618 8.915838 10.045962 9.210406 6.921759 18 C 7.238970 9.652531 10.803744 9.927698 7.584221 19 C 8.619249 11.037962 12.177027 11.228936 8.844944 20 C 9.337633 11.730413 12.842017 11.860218 9.482104 21 C 8.824503 11.148466 12.229058 11.283624 8.976036 22 C 7.478052 9.775010 10.858770 9.985861 7.732667 23 H 7.279099 9.462067 10.502559 9.678129 7.538805 24 H 9.586255 11.852280 12.899474 11.941965 9.678369 25 H 10.416571 12.814406 13.920950 12.899687 10.503468 26 H 9.250340 11.669703 12.815022 11.853389 9.464268 27 H 6.849157 9.250099 10.417281 9.587966 7.282192 28 H 4.968777 7.189535 8.303189 7.651341 5.596982 29 H 4.775581 7.128026 8.272627 7.575907 5.404441 30 H 2.169280 4.619299 6.197480 6.200592 4.656768 16 17 18 19 20 16 H 0.000000 17 C 4.665805 0.000000 18 C 5.272611 1.407500 0.000000 19 C 6.565203 2.435589 1.391818 0.000000 20 C 7.265120 2.823838 2.421617 1.398120 0.000000 21 C 6.849796 2.440984 2.788391 2.411608 1.395005 22 C 5.618229 1.406107 2.409621 2.779873 2.416243 23 H 5.594007 2.155090 3.396293 3.867589 3.399527 24 H 7.649614 3.420421 3.875244 3.400042 2.156753 25 H 8.304418 3.910441 3.406085 2.160377 1.086606 26 H 7.194192 3.415259 2.147120 1.086980 2.157961 27 H 4.975370 2.164423 1.086183 2.142623 3.399163 28 H 3.609285 2.167614 3.462983 4.602706 4.828173 29 H 3.137070 2.792030 2.798090 4.151820 5.180200 30 H 3.062343 4.440258 5.102261 6.471899 7.199154 21 22 23 24 25 21 C 0.000000 22 C 1.394110 0.000000 23 H 2.151144 1.087719 0.000000 24 H 1.086879 2.151514 2.471827 0.000000 25 H 2.158085 3.402820 4.298448 2.489919 0.000000 26 H 3.398588 3.866832 4.954550 4.301666 2.489698 27 H 3.874445 3.400355 4.302427 4.961313 4.293695 28 H 4.008831 2.616012 2.335332 4.670482 5.893031 29 H 5.181988 4.171033 4.657509 6.200571 6.196760 30 H 6.757383 5.455067 5.408542 7.579117 8.272142 26 27 28 29 30 26 H 0.000000 27 H 2.457093 0.000000 28 H 5.564336 3.838513 0.000000 29 H 4.617693 2.168122 3.062440 0.000000 30 H 7.123788 4.769322 3.136555 2.830763 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3758583 0.1445336 0.1437702 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.9169566701 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002211 -0.000186 0.003729 Rot= 1.000000 0.000143 -0.000002 0.000138 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101440472 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549148 0.000322392 0.000234905 2 6 0.000528198 -0.001099793 -0.000227399 3 6 -0.000002109 0.001125721 -0.000331331 4 6 -0.000142254 -0.000418177 0.000327357 5 6 0.000113714 -0.000052750 0.000010734 6 6 -0.000002517 0.000087735 0.000118102 7 6 -0.000163040 0.000022539 0.000009752 8 6 0.000038220 -0.000115732 -0.000101243 9 6 0.000165207 0.000035078 0.000095168 10 6 -0.000161360 0.000044597 -0.000095346 11 1 -0.000102150 -0.000023615 -0.000027905 12 1 -0.000003723 -0.000006453 0.000010966 13 1 0.000005511 0.000019816 0.000019752 14 1 0.000065211 -0.000001478 0.000003761 15 1 -0.000021002 -0.000001249 -0.000038560 16 1 -0.000038668 0.000007499 0.000018772 17 6 0.000025759 -0.000050372 0.000136521 18 6 -0.000106767 0.000083079 -0.000045097 19 6 0.000254090 0.000047373 0.000003151 20 6 -0.000068530 -0.000090633 0.000068370 21 6 0.000016125 -0.000003912 -0.000057038 22 6 0.000118559 -0.000011244 -0.000016401 23 1 0.000028087 0.000014716 0.000035811 24 1 0.000005466 0.000002388 0.000027416 25 1 0.000015538 0.000049806 -0.000022739 26 1 -0.000068637 -0.000014870 -0.000016805 27 1 0.000033914 0.000021113 0.000015737 28 1 -0.000035671 0.000007796 0.000022638 29 1 -0.000000718 0.000009828 -0.000081376 30 1 0.000052698 -0.000011198 -0.000097673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125721 RMS 0.000211988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604659 RMS 0.000106808 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 23 out of 31 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 2 3 DE= -1.33D-04 DEPred=-1.21D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.3925D+00 6.6395D-01 Trust test= 1.10D+00 RLast= 2.21D-01 DXMaxT set to 1.42D+00 ITU= 1 1 0 Eigenvalues --- 0.00104 0.00140 0.00754 0.01583 0.01635 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01867 Eigenvalues --- 0.01958 0.02092 0.02151 0.02210 0.02328 Eigenvalues --- 0.02411 0.02424 0.02494 0.02594 0.02651 Eigenvalues --- 0.02681 0.02695 0.02761 0.02799 0.02847 Eigenvalues --- 0.03211 0.11995 0.12058 0.12799 0.13698 Eigenvalues --- 0.14233 0.14872 0.15479 0.15809 0.15827 Eigenvalues --- 0.15971 0.16002 0.16007 0.16040 0.16089 Eigenvalues --- 0.16844 0.17860 0.19853 0.21332 0.21712 Eigenvalues --- 0.21858 0.22006 0.22138 0.22365 0.23499 Eigenvalues --- 0.24595 0.25559 0.31921 0.33171 0.33587 Eigenvalues --- 0.34544 0.34787 0.34801 0.34809 0.34812 Eigenvalues --- 0.34816 0.34819 0.34824 0.34827 0.34832 Eigenvalues --- 0.34878 0.35058 0.35322 0.35618 0.36911 Eigenvalues --- 0.38295 0.38418 0.39564 0.40088 0.41008 Eigenvalues --- 0.41865 0.42096 0.42932 0.43438 0.44507 Eigenvalues --- 0.49398 0.60474 0.645501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22500978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30046 -0.30046 Iteration 1 RMS(Cart)= 0.03110870 RMS(Int)= 0.00027188 Iteration 2 RMS(Cart)= 0.00044525 RMS(Int)= 0.00003160 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003160 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000340 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000363 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53720 0.00016 0.00046 -0.00015 0.00030 2.53751 R2 2.78156 -0.00027 0.00012 -0.00082 -0.00070 2.78086 R3 2.06018 0.00001 -0.00003 0.00007 0.00004 2.06022 R4 2.80599 -0.00036 -0.00150 -0.00001 -0.00151 2.80448 R5 2.06270 0.00006 0.00009 0.00023 0.00032 2.06302 R6 2.53746 0.00002 0.00022 -0.00015 0.00008 2.53754 R7 2.06269 0.00008 0.00011 0.00021 0.00033 2.06302 R8 2.78080 -0.00005 -0.00017 0.00021 0.00003 2.78083 R9 2.06011 0.00004 -0.00003 0.00012 0.00008 2.06019 R10 2.65659 0.00005 0.00000 0.00009 0.00009 2.65668 R11 2.66036 -0.00011 0.00012 -0.00019 -0.00007 2.66028 R12 2.63475 -0.00001 -0.00007 0.00004 -0.00002 2.63473 R13 2.05554 0.00000 -0.00002 0.00002 -0.00001 2.05554 R14 2.63566 0.00013 -0.00007 0.00024 0.00016 2.63583 R15 2.05388 0.00001 -0.00002 0.00004 0.00002 2.05390 R16 2.64268 -0.00005 0.00011 -0.00018 -0.00007 2.64261 R17 2.05335 0.00001 0.00002 0.00002 0.00004 2.05339 R18 2.62936 0.00013 -0.00019 0.00034 0.00016 2.62951 R19 2.05413 -0.00000 -0.00001 0.00000 -0.00001 2.05412 R20 2.05258 0.00005 -0.00002 0.00006 0.00004 2.05261 R21 2.65979 0.00004 0.00019 0.00009 0.00028 2.66007 R22 2.65716 -0.00015 0.00031 -0.00060 -0.00029 2.65687 R23 2.63015 -0.00013 -0.00013 -0.00029 -0.00042 2.62973 R24 2.05259 0.00003 -0.00001 0.00003 0.00002 2.05261 R25 2.64206 0.00009 0.00017 0.00014 0.00031 2.64237 R26 2.05409 0.00001 -0.00002 0.00004 0.00002 2.05411 R27 2.63618 0.00001 -0.00006 -0.00003 -0.00009 2.63609 R28 2.05339 0.00000 0.00000 0.00001 0.00001 2.05340 R29 2.63449 -0.00001 -0.00008 0.00009 0.00001 2.63450 R30 2.05390 0.00000 0.00001 -0.00000 0.00001 2.05391 R31 2.05549 0.00002 -0.00002 0.00006 0.00004 2.05553 A1 2.22671 -0.00013 0.00094 -0.00034 0.00060 2.22731 A2 2.05374 0.00010 -0.00074 0.00070 -0.00004 2.05370 A3 2.00268 0.00004 -0.00021 -0.00034 -0.00054 2.00214 A4 2.16180 0.00032 0.00087 0.00123 0.00196 2.16376 A5 2.09149 -0.00017 0.00084 -0.00139 -0.00070 2.09078 A6 2.02951 -0.00014 -0.00173 0.00046 -0.00142 2.02809 A7 2.16205 0.00030 0.00041 0.00138 0.00163 2.16369 A8 2.02983 -0.00019 -0.00141 -0.00013 -0.00170 2.02813 A9 2.09093 -0.00010 0.00101 -0.00097 -0.00012 2.09081 A10 2.22702 -0.00020 0.00112 -0.00072 0.00040 2.22743 A11 2.05386 0.00009 -0.00035 0.00020 -0.00015 2.05371 A12 2.00225 0.00011 -0.00077 0.00053 -0.00024 2.00201 A13 2.07108 0.00013 -0.00036 0.00022 -0.00014 2.07094 A14 2.15574 -0.00025 0.00034 -0.00043 -0.00009 2.15564 A15 2.05637 0.00012 0.00002 0.00022 0.00023 2.05660 A16 2.11776 -0.00010 0.00006 -0.00030 -0.00024 2.11751 A17 2.07735 0.00000 -0.00013 -0.00003 -0.00015 2.07720 A18 2.08808 0.00009 0.00007 0.00033 0.00040 2.08848 A19 2.09534 0.00001 -0.00014 0.00018 0.00004 2.09539 A20 2.08950 0.00005 0.00041 0.00002 0.00044 2.08994 A21 2.09834 -0.00007 -0.00027 -0.00021 -0.00048 2.09786 A22 2.08384 0.00004 0.00016 0.00000 0.00016 2.08400 A23 2.10093 -0.00004 -0.00006 -0.00022 -0.00027 2.10066 A24 2.09841 0.00001 -0.00010 0.00022 0.00011 2.09853 A25 2.10250 -0.00005 -0.00006 -0.00012 -0.00019 2.10231 A26 2.09388 0.00002 -0.00028 0.00029 0.00002 2.09390 A27 2.08680 0.00003 0.00034 -0.00017 0.00018 2.08697 A28 2.11055 -0.00002 -0.00003 0.00003 0.00000 2.11055 A29 2.09298 -0.00008 -0.00001 -0.00017 -0.00018 2.09280 A30 2.07965 0.00010 0.00004 0.00014 0.00019 2.07983 A31 2.15480 -0.00004 0.00033 0.00038 0.00071 2.15551 A32 2.07180 -0.00007 -0.00012 -0.00073 -0.00084 2.07096 A33 2.05658 0.00011 -0.00022 0.00035 0.00013 2.05671 A34 2.11065 -0.00004 0.00006 -0.00012 -0.00006 2.11059 A35 2.09254 -0.00000 0.00021 0.00011 0.00031 2.09285 A36 2.07999 0.00004 -0.00025 0.00001 -0.00024 2.07975 A37 2.10225 -0.00003 0.00002 -0.00007 -0.00005 2.10219 A38 2.08623 0.00009 0.00042 0.00017 0.00059 2.08683 A39 2.09470 -0.00006 -0.00044 -0.00010 -0.00054 2.09416 A40 2.08397 0.00002 0.00007 0.00001 0.00009 2.08406 A41 2.09918 -0.00007 -0.00004 -0.00030 -0.00034 2.09884 A42 2.10003 0.00004 -0.00003 0.00029 0.00026 2.10028 A43 2.09554 -0.00002 -0.00012 0.00003 -0.00008 2.09546 A44 2.09746 0.00003 -0.00028 0.00035 0.00007 2.09753 A45 2.09018 -0.00001 0.00040 -0.00038 0.00002 2.09020 A46 2.11736 -0.00005 0.00019 -0.00020 -0.00001 2.11736 A47 2.07738 -0.00001 -0.00050 0.00021 -0.00029 2.07708 A48 2.08845 0.00006 0.00031 -0.00001 0.00030 2.08874 D1 -3.12166 -0.00019 0.00579 -0.00495 0.00087 -3.12079 D2 -0.01137 0.00012 -0.01222 0.00706 -0.00519 -0.01656 D3 0.03153 -0.00017 0.00632 -0.00670 -0.00035 0.03118 D4 -3.14137 0.00014 -0.01169 0.00531 -0.00641 3.13541 D5 0.07965 -0.00002 -0.01387 -0.01576 -0.02963 0.05002 D6 -3.06378 -0.00002 -0.01405 -0.01524 -0.02930 -3.09308 D7 -3.07325 -0.00004 -0.01439 -0.01405 -0.02844 -3.10169 D8 0.06650 -0.00005 -0.01458 -0.01353 -0.02811 0.03839 D9 -1.67551 0.00060 0.00000 0.00000 -0.00000 -1.67551 D10 1.49539 0.00034 0.01773 -0.01088 0.00683 1.50222 D11 1.49637 0.00031 0.01746 -0.01159 0.00585 1.50222 D12 -1.61591 0.00004 0.03520 -0.02247 0.01268 -1.60323 D13 -3.12287 -0.00016 0.00674 -0.00478 0.00198 -3.12089 D14 0.02991 -0.00015 0.00721 -0.00651 0.00073 0.03064 D15 -0.01157 0.00011 -0.01154 0.00647 -0.00510 -0.01667 D16 3.14122 0.00013 -0.01107 0.00475 -0.00636 3.13486 D17 -3.07177 -0.00002 -0.01572 -0.01243 -0.02815 -3.09992 D18 0.07188 -0.00003 -0.01500 -0.01382 -0.02882 0.04306 D19 0.05891 -0.00003 -0.01618 -0.01075 -0.02693 0.03198 D20 -3.08062 -0.00004 -0.01545 -0.01214 -0.02759 -3.10822 D21 3.13908 -0.00000 0.00199 -0.00059 0.00140 3.14048 D22 -0.00020 -0.00001 0.00155 -0.00123 0.00032 0.00013 D23 -0.00445 0.00000 0.00130 0.00072 0.00203 -0.00242 D24 3.13946 -0.00000 0.00087 0.00008 0.00095 3.14041 D25 -3.13867 -0.00000 -0.00185 0.00016 -0.00169 -3.14036 D26 0.00849 -0.00002 -0.00289 -0.00147 -0.00436 0.00413 D27 0.00496 -0.00001 -0.00113 -0.00121 -0.00235 0.00261 D28 -3.13106 -0.00003 -0.00217 -0.00285 -0.00502 -3.13609 D29 0.00125 0.00001 -0.00069 0.00026 -0.00043 0.00082 D30 -3.14001 -0.00001 0.00017 -0.00112 -0.00095 -3.14096 D31 3.14052 0.00001 -0.00025 0.00090 0.00065 3.14117 D32 -0.00075 -0.00001 0.00061 -0.00047 0.00013 -0.00061 D33 0.00155 -0.00001 -0.00013 -0.00077 -0.00090 0.00065 D34 3.14092 -0.00001 0.00060 -0.00045 0.00015 3.14107 D35 -3.14037 0.00001 -0.00099 0.00062 -0.00038 -3.14075 D36 -0.00100 0.00001 -0.00026 0.00093 0.00067 -0.00033 D37 -0.00103 -0.00000 0.00029 0.00028 0.00057 -0.00046 D38 3.13734 0.00001 0.00092 0.00130 0.00223 3.13956 D39 -3.14041 -0.00000 -0.00044 -0.00004 -0.00047 -3.14088 D40 -0.00204 0.00002 0.00020 0.00099 0.00118 -0.00086 D41 -0.00230 0.00001 0.00035 0.00073 0.00109 -0.00122 D42 3.13376 0.00003 0.00139 0.00235 0.00374 3.13750 D43 -3.14068 -0.00000 -0.00027 -0.00029 -0.00056 -3.14124 D44 -0.00462 0.00001 0.00076 0.00133 0.00209 -0.00252 D45 -3.13797 -0.00001 -0.00086 -0.00128 -0.00214 -3.14011 D46 0.00901 -0.00001 -0.00245 -0.00172 -0.00417 0.00484 D47 0.00545 -0.00001 -0.00068 -0.00179 -0.00246 0.00298 D48 -3.13076 -0.00001 -0.00226 -0.00223 -0.00449 -3.13525 D49 3.13821 0.00001 0.00085 0.00112 0.00197 3.14018 D50 -0.00161 0.00002 0.00042 0.00113 0.00155 -0.00006 D51 -0.00512 0.00001 0.00067 0.00161 0.00228 -0.00284 D52 3.13825 0.00002 0.00025 0.00162 0.00186 3.14011 D53 -0.00246 0.00001 0.00012 0.00101 0.00113 -0.00133 D54 -3.14094 0.00000 -0.00051 0.00043 -0.00008 -3.14101 D55 3.13379 0.00001 0.00169 0.00146 0.00315 3.13693 D56 -0.00469 0.00000 0.00106 0.00088 0.00194 -0.00275 D57 -0.00105 -0.00001 0.00047 0.00000 0.00047 -0.00058 D58 -3.13966 -0.00002 -0.00010 -0.00090 -0.00100 -3.14066 D59 3.13741 0.00000 0.00110 0.00058 0.00169 3.13910 D60 -0.00120 -0.00001 0.00053 -0.00032 0.00022 -0.00098 D61 0.00139 0.00000 -0.00048 -0.00018 -0.00066 0.00073 D62 -3.13903 -0.00001 -0.00029 -0.00113 -0.00143 -3.14045 D63 3.14001 0.00001 0.00009 0.00072 0.00081 3.14081 D64 -0.00041 -0.00000 0.00027 -0.00023 0.00004 -0.00037 D65 0.00177 -0.00000 -0.00010 -0.00065 -0.00075 0.00102 D66 3.14157 -0.00001 0.00033 -0.00065 -0.00033 3.14124 D67 -3.14100 0.00001 -0.00028 0.00030 0.00001 -3.14098 D68 -0.00119 0.00000 0.00014 0.00029 0.00043 -0.00076 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.090421 0.001800 NO RMS Displacement 0.031161 0.001200 NO Predicted change in Energy=-6.164378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253835 -0.490587 0.019517 2 6 0 0.905568 0.159916 -0.169474 3 6 0 2.161666 -0.156515 0.554777 4 6 0 2.575867 0.490066 1.656369 5 6 0 3.811980 0.260793 2.421173 6 6 0 4.035796 1.018778 3.583841 7 6 0 5.187054 0.846271 4.351138 8 6 0 6.146069 -0.092356 3.970623 9 6 0 5.940977 -0.854082 2.815954 10 6 0 4.791457 -0.680297 2.051353 11 1 0 4.655297 -1.280453 1.156314 12 1 0 6.683222 -1.586836 2.509853 13 1 0 7.045336 -0.230500 4.564722 14 1 0 5.333679 1.445807 5.245766 15 1 0 3.291926 1.752318 3.886761 16 1 0 1.933036 1.275651 2.054082 17 6 0 -1.534695 -0.261425 -0.667791 18 6 0 -1.704230 0.678242 -1.702083 19 6 0 -2.941661 0.852383 -2.314438 20 6 0 -4.044334 0.092239 -1.912588 21 6 0 -3.894176 -0.845319 -0.890656 22 6 0 -2.653746 -1.018201 -0.278279 23 1 0 -2.543790 -1.750824 0.518183 24 1 0 -4.742640 -1.443678 -0.569116 25 1 0 -5.008925 0.230172 -2.393484 26 1 0 -3.047503 1.583967 -3.111385 27 1 0 -0.860691 1.276812 -2.033707 28 1 0 -0.274955 -1.279391 0.771798 29 1 0 0.967297 0.952103 -0.918106 30 1 0 2.781291 -0.945050 0.123389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342790 0.000000 3 C 2.496548 1.484066 0.000000 4 C 3.412942 2.496518 1.342808 0.000000 5 C 4.781566 3.894722 2.526087 1.471552 0.000000 6 C 5.777848 4.962192 3.750854 2.475092 1.405857 7 C 7.081907 6.264036 4.956905 3.769212 2.440979 8 C 7.531839 6.683331 5.248580 4.294338 2.823736 9 C 6.806459 5.941071 4.459003 3.804647 2.435453 10 C 5.442363 4.553917 3.070812 2.536651 1.407761 11 H 5.100566 4.229994 2.800585 2.776477 2.164831 12 H 7.451597 6.603880 5.129582 4.681061 3.415499 13 H 8.602583 7.762847 6.319444 5.380882 3.910341 14 H 7.891997 7.112420 5.885107 4.626310 3.420257 15 H 5.706015 4.968248 4.002905 2.660953 2.154774 16 H 3.470080 2.691609 2.085974 1.090207 2.166823 17 C 1.471566 2.526010 3.894709 4.781545 6.196881 18 C 2.536477 3.070602 4.553613 5.443697 6.899571 19 C 3.804645 4.458873 5.940893 6.807473 8.269682 20 C 4.294251 5.248290 6.683128 7.531452 8.973937 21 C 3.769129 4.956625 6.263940 7.080398 8.460291 22 C 2.475203 3.750801 4.962326 5.776381 7.122392 23 H 2.660969 4.002732 4.968347 5.703327 6.932804 24 H 4.626472 5.885021 7.112620 7.890038 9.221094 25 H 5.380794 6.319207 7.762676 8.602204 10.049388 26 H 4.680909 5.129282 6.603444 7.453213 8.911369 27 H 2.776275 2.800445 4.229577 5.103485 6.535450 28 H 1.090222 2.085961 2.691667 3.469961 4.668580 29 H 2.109894 1.091705 2.196574 3.070651 4.440823 30 H 3.070720 2.196602 1.091705 2.109925 2.792165 6 7 8 9 10 6 C 0.000000 7 C 1.394237 0.000000 8 C 2.416086 1.394820 0.000000 9 C 2.779743 2.411720 1.398410 0.000000 10 C 2.409647 2.788533 2.421621 1.391479 0.000000 11 H 3.400461 3.874612 3.399164 2.142235 1.086196 12 H 3.866722 3.398361 2.157743 1.086993 2.147281 13 H 3.402963 2.158302 1.086609 2.160244 3.405777 14 H 2.151476 1.086877 2.156829 3.400337 3.875384 15 H 1.087743 2.151297 3.399410 3.867483 3.396311 16 H 2.612996 4.006178 4.826409 4.602152 3.463568 17 C 7.123599 8.461592 8.974274 8.268820 6.898506 18 C 7.810561 9.173850 9.715998 9.011652 7.624163 19 C 9.137958 10.512180 11.089696 10.398759 9.011678 20 C 9.816196 11.181294 11.768201 11.088781 9.714979 21 C 9.294108 10.621046 11.180586 10.510436 9.171851 22 C 7.988443 9.294401 9.815656 9.136218 7.808483 23 H 7.769164 9.011237 9.496500 8.836015 7.569840 24 H 10.018567 11.315988 11.874312 11.222566 9.917087 25 H 10.870018 12.240403 12.846781 12.174325 10.799676 26 H 9.763126 11.137386 11.725471 11.039484 9.655571 27 H 7.456475 8.804932 9.328521 8.621056 7.243256 28 H 5.636643 6.867580 7.271251 6.557231 5.259725 29 H 5.448638 6.751480 7.197934 6.476342 5.109463 30 H 4.171946 5.183666 5.181702 4.152324 2.797839 11 12 13 14 15 11 H 0.000000 12 H 2.457320 0.000000 13 H 4.293243 2.488626 0.000000 14 H 4.961483 4.301559 2.490702 0.000000 15 H 4.302537 4.954464 4.298754 2.471761 0.000000 16 H 3.840620 5.564695 5.891300 4.666924 2.330773 17 C 6.533129 8.910011 10.049730 9.222763 6.935082 18 C 7.242272 9.655069 10.800628 9.919372 7.573004 19 C 8.620260 11.039110 12.175204 11.224531 8.838685 20 C 9.326629 11.724237 12.846808 11.875239 9.497842 21 C 8.801870 11.135289 12.239774 11.316282 9.011741 22 C 7.453116 9.760943 10.869560 10.019250 7.770093 23 H 7.242604 9.440942 10.518422 9.727436 7.594399 24 H 9.556410 11.834309 12.914507 11.987251 9.727460 25 H 10.405779 12.808221 13.926021 12.915315 10.519625 26 H 9.260199 11.676443 12.809384 11.836608 9.444085 27 H 6.866001 9.260402 10.407523 9.559786 7.247225 28 H 4.945225 7.178551 8.311024 7.674626 5.622890 29 H 4.784232 7.132245 8.270581 7.569832 5.397313 30 H 2.165947 4.618676 6.198234 6.202389 4.658273 16 17 18 19 20 16 H 0.000000 17 C 4.668656 0.000000 18 C 5.262640 1.407650 0.000000 19 C 6.559405 2.435481 1.391595 0.000000 20 C 7.270755 2.823630 2.421527 1.398281 0.000000 21 C 6.864866 2.440851 2.788461 2.411770 1.394958 22 C 5.633847 1.405953 2.409713 2.779914 2.416149 23 H 5.617874 2.154789 3.396293 3.867652 3.399582 24 H 7.670761 3.420288 3.875318 3.400231 2.156754 25 H 8.310516 3.910238 3.405849 2.160318 1.086610 26 H 7.182122 3.415438 2.147290 1.086988 2.157786 27 H 4.951256 2.164759 1.086195 2.142285 3.399038 28 H 3.612162 2.166936 3.463414 4.602241 4.826542 29 H 3.141852 2.792001 2.797620 4.152064 5.181197 30 H 3.062454 4.440838 5.107576 6.475025 7.197939 21 22 23 24 25 21 C 0.000000 22 C 1.394116 0.000000 23 H 2.151351 1.087741 0.000000 24 H 1.086882 2.151533 2.472145 0.000000 25 H 2.158202 3.402851 4.298725 2.490180 0.000000 26 H 3.398518 3.866887 4.954627 4.301541 2.489040 27 H 3.874537 3.400537 4.302504 4.961413 4.293336 28 H 4.006361 2.613336 2.331132 4.667467 5.891371 29 H 5.183184 4.171741 4.657947 6.202011 6.197834 30 H 6.752784 5.450350 5.400150 7.572168 8.270626 26 27 28 29 30 26 H 0.000000 27 H 2.457210 0.000000 28 H 5.564616 3.840328 0.000000 29 H 4.618262 2.165997 3.062438 0.000000 30 H 7.129834 4.780562 3.142111 2.823912 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3820867 0.1442288 0.1438741 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8671910175 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000217 -0.000143 0.000465 Rot= 1.000000 -0.000009 0.000006 -0.000034 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101448545 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201715 0.000481533 0.000536880 2 6 0.000077245 -0.001028934 -0.000643159 3 6 0.000515081 0.001034528 -0.000338971 4 6 -0.000362910 -0.000507920 0.000426479 5 6 0.000069301 -0.000037294 -0.000035003 6 6 0.000024204 0.000035658 0.000065439 7 6 -0.000062169 0.000025149 -0.000018215 8 6 0.000012400 -0.000063350 -0.000045412 9 6 0.000064255 0.000026965 0.000068103 10 6 -0.000097623 0.000018203 -0.000048081 11 1 -0.000047632 -0.000006174 -0.000015798 12 1 -0.000002952 0.000001257 -0.000006431 13 1 -0.000002494 0.000006904 0.000004680 14 1 0.000012015 0.000000443 0.000002513 15 1 -0.000007493 -0.000003929 -0.000008928 16 1 -0.000021951 0.000000088 -0.000003419 17 6 -0.000006320 -0.000008065 -0.000021492 18 6 0.000023518 0.000031396 -0.000005870 19 6 0.000022151 -0.000012832 0.000001203 20 6 -0.000026154 -0.000038160 0.000040920 21 6 -0.000032761 0.000019627 -0.000042351 22 6 0.000030726 -0.000005172 0.000002016 23 1 -0.000006045 0.000001476 0.000002741 24 1 0.000007812 -0.000007705 0.000011073 25 1 0.000009230 0.000017366 -0.000010949 26 1 -0.000012864 -0.000001260 -0.000001137 27 1 0.000042246 0.000000537 0.000034243 28 1 0.000001217 0.000016115 0.000019374 29 1 -0.000041133 0.000008849 0.000005069 30 1 0.000020814 -0.000005303 0.000024485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034528 RMS 0.000214196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766107 RMS 0.000097424 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 23 out of 31 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 2 3 4 DE= -8.07D-06 DEPred=-6.16D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.38D-02 DXNew= 2.3925D+00 2.5138D-01 Trust test= 1.31D+00 RLast= 8.38D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00074 0.00135 0.00812 0.01582 0.01635 Eigenvalues --- 0.01754 0.01756 0.01761 0.01763 0.01870 Eigenvalues --- 0.01959 0.02092 0.02151 0.02211 0.02327 Eigenvalues --- 0.02411 0.02429 0.02495 0.02594 0.02651 Eigenvalues --- 0.02682 0.02695 0.02766 0.02808 0.02863 Eigenvalues --- 0.03216 0.11985 0.12058 0.12808 0.13700 Eigenvalues --- 0.14153 0.14754 0.15444 0.15770 0.15856 Eigenvalues --- 0.15966 0.16002 0.16006 0.16044 0.16094 Eigenvalues --- 0.16794 0.17162 0.20526 0.21249 0.21437 Eigenvalues --- 0.21816 0.22006 0.22137 0.22340 0.23494 Eigenvalues --- 0.24456 0.25711 0.32054 0.33159 0.33397 Eigenvalues --- 0.34678 0.34787 0.34801 0.34809 0.34811 Eigenvalues --- 0.34815 0.34818 0.34824 0.34828 0.34838 Eigenvalues --- 0.34884 0.35050 0.35277 0.35619 0.37662 Eigenvalues --- 0.38301 0.38426 0.39315 0.40115 0.40810 Eigenvalues --- 0.41867 0.41938 0.42968 0.43670 0.44497 Eigenvalues --- 0.49399 0.60651 0.645461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.24800285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81458 -0.86909 0.05451 Iteration 1 RMS(Cart)= 0.02322473 RMS(Int)= 0.00015054 Iteration 2 RMS(Cart)= 0.00024789 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000563 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53751 -0.00003 0.00016 -0.00017 -0.00000 2.53750 R2 2.78086 -0.00005 -0.00059 0.00055 -0.00005 2.78081 R3 2.06022 0.00000 0.00004 -0.00004 0.00000 2.06022 R4 2.80448 0.00002 -0.00096 0.00070 -0.00026 2.80422 R5 2.06302 0.00000 0.00025 -0.00024 0.00001 2.06303 R6 2.53754 -0.00006 0.00002 -0.00013 -0.00010 2.53744 R7 2.06302 0.00001 0.00025 -0.00022 0.00003 2.06305 R8 2.78083 -0.00005 0.00006 -0.00003 0.00003 2.78086 R9 2.06019 0.00001 0.00007 -0.00003 0.00004 2.06023 R10 2.65668 0.00003 0.00008 0.00001 0.00009 2.65677 R11 2.66028 -0.00008 -0.00008 -0.00010 -0.00018 2.66010 R12 2.63473 -0.00003 -0.00001 -0.00012 -0.00013 2.63460 R13 2.05554 -0.00000 -0.00000 -0.00001 -0.00001 2.05553 R14 2.63583 0.00005 0.00015 -0.00002 0.00013 2.63596 R15 2.05390 0.00000 0.00002 -0.00001 0.00001 2.05391 R16 2.64261 -0.00003 -0.00007 -0.00005 -0.00012 2.64249 R17 2.05339 -0.00000 0.00003 -0.00003 -0.00000 2.05339 R18 2.62951 0.00005 0.00016 -0.00005 0.00011 2.62963 R19 2.05412 -0.00000 -0.00001 -0.00000 -0.00001 2.05411 R20 2.05261 0.00002 0.00003 -0.00002 0.00002 2.05263 R21 2.66007 -0.00003 0.00020 -0.00016 0.00004 2.66011 R22 2.65687 -0.00001 -0.00029 0.00025 -0.00005 2.65682 R23 2.62973 0.00000 -0.00032 0.00021 -0.00011 2.62963 R24 2.05261 0.00002 0.00002 0.00000 0.00002 2.05263 R25 2.64237 0.00003 0.00022 -0.00005 0.00017 2.64254 R26 2.05411 0.00000 0.00002 -0.00001 0.00000 2.05411 R27 2.63609 -0.00002 -0.00006 -0.00010 -0.00016 2.63593 R28 2.05340 -0.00000 0.00001 -0.00001 -0.00001 2.05339 R29 2.63450 0.00002 0.00002 0.00008 0.00010 2.63460 R30 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R31 2.05553 0.00000 0.00004 -0.00004 -0.00001 2.05553 A1 2.22731 -0.00015 0.00032 -0.00052 -0.00021 2.22710 A2 2.05370 0.00007 0.00010 0.00003 0.00012 2.05382 A3 2.00214 0.00008 -0.00040 0.00050 0.00010 2.00224 A4 2.16376 0.00006 0.00144 -0.00080 0.00067 2.16442 A5 2.09078 -0.00006 -0.00072 0.00030 -0.00040 2.09038 A6 2.02809 0.00000 -0.00084 0.00049 -0.00032 2.02776 A7 2.16369 0.00008 0.00126 -0.00052 0.00077 2.16445 A8 2.02813 -0.00001 -0.00113 0.00055 -0.00056 2.02757 A9 2.09081 -0.00006 -0.00028 -0.00002 -0.00027 2.09053 A10 2.22743 -0.00017 0.00012 -0.00053 -0.00041 2.22702 A11 2.05371 0.00007 -0.00006 0.00020 0.00014 2.05386 A12 2.00201 0.00010 -0.00006 0.00033 0.00028 2.00228 A13 2.07094 0.00009 -0.00005 0.00020 0.00015 2.07109 A14 2.15564 -0.00015 -0.00014 -0.00024 -0.00038 2.15527 A15 2.05660 0.00006 0.00019 0.00004 0.00023 2.05683 A16 2.11751 -0.00004 -0.00021 0.00001 -0.00020 2.11731 A17 2.07720 0.00001 -0.00010 0.00004 -0.00006 2.07714 A18 2.08848 0.00003 0.00031 -0.00006 0.00026 2.08873 A19 2.09539 0.00000 0.00006 -0.00004 0.00002 2.09541 A20 2.08994 0.00001 0.00028 -0.00010 0.00018 2.09012 A21 2.09786 -0.00001 -0.00034 0.00013 -0.00021 2.09765 A22 2.08400 0.00001 0.00010 0.00001 0.00011 2.08411 A23 2.10066 -0.00002 -0.00021 0.00003 -0.00018 2.10048 A24 2.09853 0.00000 0.00011 -0.00004 0.00007 2.09859 A25 2.10231 -0.00002 -0.00014 0.00004 -0.00010 2.10221 A26 2.09390 0.00001 0.00006 0.00002 0.00008 2.09398 A27 2.08697 0.00000 0.00008 -0.00006 0.00002 2.08699 A28 2.11055 -0.00002 0.00001 -0.00007 -0.00006 2.11049 A29 2.09280 -0.00003 -0.00014 0.00000 -0.00014 2.09266 A30 2.07983 0.00005 0.00014 0.00006 0.00021 2.08004 A31 2.15551 -0.00011 0.00052 -0.00059 -0.00007 2.15544 A32 2.07096 0.00008 -0.00067 0.00067 0.00000 2.07096 A33 2.05671 0.00004 0.00015 -0.00007 0.00007 2.05678 A34 2.11059 -0.00003 -0.00006 -0.00007 -0.00013 2.11046 A35 2.09285 -0.00004 0.00022 -0.00033 -0.00011 2.09274 A36 2.07975 0.00006 -0.00015 0.00039 0.00024 2.07999 A37 2.10219 0.00001 -0.00005 0.00013 0.00008 2.10227 A38 2.08683 0.00001 0.00041 -0.00020 0.00020 2.08703 A39 2.09416 -0.00002 -0.00036 0.00008 -0.00028 2.09389 A40 2.08406 0.00000 0.00006 -0.00003 0.00003 2.08409 A41 2.09884 -0.00003 -0.00027 0.00003 -0.00024 2.09860 A42 2.10028 0.00002 0.00021 -0.00000 0.00021 2.10049 A43 2.09546 -0.00001 -0.00005 -0.00004 -0.00009 2.09537 A44 2.09753 0.00002 0.00011 0.00003 0.00014 2.09767 A45 2.09020 -0.00001 -0.00006 0.00001 -0.00005 2.09015 A46 2.11736 -0.00001 -0.00004 0.00008 0.00004 2.11740 A47 2.07708 0.00001 -0.00015 0.00011 -0.00004 2.07705 A48 2.08874 0.00000 0.00019 -0.00019 -0.00000 2.08874 D1 -3.12079 -0.00019 -0.00034 0.00106 0.00071 -3.12007 D2 -0.01656 0.00021 -0.00201 0.00088 -0.00113 -0.01769 D3 0.03118 -0.00019 -0.00143 0.00025 -0.00118 0.03000 D4 3.13541 0.00020 -0.00310 0.00007 -0.00302 3.13239 D5 0.05002 -0.00002 -0.02162 -0.00152 -0.02314 0.02689 D6 -3.09308 -0.00002 -0.02132 -0.00131 -0.02263 -3.11571 D7 -3.10169 -0.00002 -0.02055 -0.00073 -0.02129 -3.12298 D8 0.03839 -0.00002 -0.02025 -0.00053 -0.02078 0.01761 D9 -1.67551 0.00077 -0.00000 0.00000 -0.00000 -1.67552 D10 1.50222 0.00039 0.00235 -0.00029 0.00205 1.50428 D11 1.50222 0.00038 0.00160 0.00018 0.00178 1.50400 D12 -1.60323 0.00000 0.00394 -0.00011 0.00384 -1.59939 D13 -3.12089 -0.00020 0.00039 0.00044 0.00083 -3.12006 D14 0.03064 -0.00020 -0.00071 -0.00031 -0.00103 0.02961 D15 -0.01667 0.00020 -0.00206 0.00075 -0.00130 -0.01797 D16 3.13486 0.00019 -0.00317 0.00000 -0.00316 3.13170 D17 -3.09992 -0.00001 -0.02008 0.00040 -0.01968 -3.11960 D18 0.04306 -0.00002 -0.02075 0.00049 -0.02026 0.02280 D19 0.03198 -0.00001 -0.01900 0.00113 -0.01787 0.01411 D20 -3.10822 -0.00002 -0.01967 0.00122 -0.01845 -3.12667 D21 3.14048 -0.00000 0.00078 0.00024 0.00102 3.14150 D22 0.00013 -0.00000 -0.00002 0.00043 0.00041 0.00053 D23 -0.00242 0.00000 0.00141 0.00015 0.00156 -0.00086 D24 3.14041 0.00000 0.00062 0.00034 0.00095 3.14136 D25 -3.14036 -0.00000 -0.00104 0.00003 -0.00101 -3.14136 D26 0.00413 -0.00001 -0.00303 0.00045 -0.00258 0.00155 D27 0.00261 -0.00001 -0.00171 0.00013 -0.00158 0.00103 D28 -3.13609 -0.00001 -0.00370 0.00055 -0.00315 -3.13924 D29 0.00082 -0.00000 -0.00023 -0.00039 -0.00061 0.00021 D30 -3.14096 -0.00000 -0.00080 0.00042 -0.00038 -3.14134 D31 3.14117 -0.00000 0.00058 -0.00058 0.00000 3.14117 D32 -0.00061 -0.00000 -0.00000 0.00023 0.00023 -0.00038 D33 0.00065 0.00000 -0.00071 0.00034 -0.00036 0.00029 D34 3.14107 -0.00000 0.00001 0.00028 0.00030 3.14137 D35 -3.14075 0.00000 -0.00013 -0.00047 -0.00060 -3.14135 D36 -0.00033 0.00000 0.00059 -0.00053 0.00006 -0.00027 D37 -0.00046 -0.00000 0.00041 -0.00007 0.00034 -0.00012 D38 3.13956 0.00000 0.00165 -0.00063 0.00101 3.14057 D39 -3.14088 -0.00000 -0.00031 -0.00001 -0.00032 -3.14119 D40 -0.00086 0.00000 0.00093 -0.00057 0.00035 -0.00051 D41 -0.00122 0.00001 0.00082 -0.00017 0.00065 -0.00056 D42 3.13750 0.00001 0.00280 -0.00058 0.00221 3.13972 D43 -3.14124 0.00000 -0.00041 0.00039 -0.00001 -3.14125 D44 -0.00252 0.00001 0.00157 -0.00002 0.00155 -0.00098 D45 -3.14011 -0.00000 -0.00159 0.00039 -0.00119 -3.14130 D46 0.00484 -0.00001 -0.00295 -0.00012 -0.00307 0.00177 D47 0.00298 -0.00000 -0.00188 0.00019 -0.00170 0.00129 D48 -3.13525 -0.00001 -0.00325 -0.00032 -0.00357 -3.13882 D49 3.14018 0.00000 0.00145 -0.00024 0.00121 3.14139 D50 -0.00006 0.00000 0.00119 -0.00068 0.00051 0.00045 D51 -0.00284 0.00000 0.00173 -0.00004 0.00169 -0.00115 D52 3.14011 0.00000 0.00147 -0.00049 0.00099 3.14110 D53 -0.00133 0.00000 0.00090 -0.00021 0.00069 -0.00064 D54 -3.14101 -0.00000 0.00003 -0.00039 -0.00036 -3.14138 D55 3.13693 0.00001 0.00226 0.00030 0.00255 3.13949 D56 -0.00275 0.00000 0.00139 0.00011 0.00150 -0.00125 D57 -0.00058 -0.00000 0.00030 0.00008 0.00038 -0.00020 D58 -3.14066 -0.00000 -0.00079 0.00030 -0.00050 -3.14116 D59 3.13910 0.00000 0.00117 0.00027 0.00144 3.14054 D60 -0.00098 0.00000 0.00008 0.00048 0.00056 -0.00042 D61 0.00073 0.00000 -0.00045 0.00006 -0.00039 0.00034 D62 -3.14045 -0.00000 -0.00111 0.00047 -0.00064 -3.14109 D63 3.14081 0.00000 0.00064 -0.00015 0.00049 3.14130 D64 -0.00037 0.00000 -0.00002 0.00025 0.00024 -0.00013 D65 0.00102 -0.00000 -0.00059 -0.00008 -0.00067 0.00035 D66 3.14124 -0.00000 -0.00033 0.00036 0.00004 3.14128 D67 -3.14098 0.00000 0.00006 -0.00048 -0.00042 -3.14140 D68 -0.00076 -0.00000 0.00033 -0.00004 0.00029 -0.00047 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.067492 0.001800 NO RMS Displacement 0.023240 0.001200 NO Predicted change in Energy=-1.604127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256305 -0.490065 0.022954 2 6 0 0.903794 0.159178 -0.166091 3 6 0 2.159556 -0.156878 0.558626 4 6 0 2.574733 0.490256 1.659458 5 6 0 3.811570 0.260764 2.423052 6 6 0 4.048507 1.035807 3.571849 7 6 0 5.201758 0.864510 4.336294 8 6 0 6.149177 -0.090427 3.967238 9 6 0 5.930350 -0.869966 2.827148 10 6 0 4.778758 -0.697398 2.065284 11 1 0 4.630562 -1.312917 1.182667 12 1 0 6.663023 -1.616148 2.530594 13 1 0 7.049787 -0.227752 4.559488 14 1 0 5.359166 1.477460 5.219940 15 1 0 3.313623 1.782027 3.865572 16 1 0 1.933301 1.277450 2.056304 17 6 0 -1.536211 -0.260801 -0.666040 18 6 0 -1.710243 0.696195 -1.683590 19 6 0 -2.946169 0.868454 -2.299374 20 6 0 -4.043008 0.089742 -1.917288 21 6 0 -3.888613 -0.864157 -0.911349 22 6 0 -2.649609 -1.035169 -0.295451 23 1 0 -2.536220 -1.780642 0.488504 24 1 0 -4.732541 -1.476626 -0.604783 25 1 0 -5.006447 0.226844 -2.400715 26 1 0 -3.055988 1.613790 -3.082931 27 1 0 -0.871753 1.310955 -1.997992 28 1 0 -0.278391 -1.278835 0.775244 29 1 0 0.966700 0.949273 -0.916838 30 1 0 2.779472 -0.944925 0.126725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342790 0.000000 3 C 2.496867 1.483929 0.000000 4 C 3.413788 2.496854 1.342753 0.000000 5 C 4.782449 3.894758 2.525799 1.471567 0.000000 6 C 5.783973 4.962851 3.751019 2.475252 1.405904 7 C 7.087329 6.264301 4.956713 3.769188 2.440826 8 C 7.533080 6.682870 5.247869 4.294146 2.823518 9 C 6.803126 5.940108 4.457978 3.804454 2.435379 10 C 5.437459 4.552813 3.069593 2.536325 1.407667 11 H 5.089547 4.227885 2.798522 2.775824 2.164665 12 H 7.445363 6.602470 5.128289 4.680805 3.415428 13 H 8.603948 7.762347 6.318724 5.380689 3.910122 14 H 7.900211 7.113195 5.885271 4.626518 3.420232 15 H 5.715986 4.969429 4.003388 2.661122 2.154775 16 H 3.471742 2.692482 2.086031 1.090228 2.167037 17 C 1.471541 2.525857 3.894778 4.782456 6.197844 18 C 2.536423 3.069915 4.553088 5.438695 6.895254 19 C 3.804491 4.458272 5.940362 6.804098 8.266658 20 C 4.294162 5.248081 6.683021 7.533128 8.975644 21 C 3.769154 4.956792 6.264297 7.086488 8.466197 22 C 2.475161 3.750982 4.962752 5.782935 7.128571 23 H 2.660891 4.003135 4.969088 5.714014 6.942928 24 H 4.626450 5.885284 7.113104 7.898839 9.229742 25 H 5.380705 6.318946 7.762509 8.603993 10.051234 26 H 4.680913 5.128715 6.602885 7.446985 8.905609 27 H 2.776089 2.799110 4.228435 5.092028 6.525491 28 H 1.090223 2.086038 2.692451 3.471575 4.670483 29 H 2.109654 1.091708 2.196239 3.071444 4.440968 30 H 3.071419 2.196122 1.091720 2.109724 2.791420 6 7 8 9 10 6 C 0.000000 7 C 1.394169 0.000000 8 C 2.416102 1.394887 0.000000 9 C 2.779906 2.411799 1.398346 0.000000 10 C 2.409772 2.788543 2.421547 1.391538 0.000000 11 H 3.400512 3.874638 3.399192 2.142422 1.086204 12 H 3.866881 3.398458 2.157732 1.086988 2.147340 13 H 3.402895 2.158254 1.086607 2.160226 3.405758 14 H 2.151532 1.086883 2.156769 3.400311 3.875401 15 H 1.087737 2.151388 3.399528 3.867641 3.396352 16 H 2.613306 4.006456 4.826632 4.602390 3.463631 17 C 7.129514 8.466989 8.975605 8.265771 6.894170 18 C 7.803728 9.167503 9.711906 9.009899 7.622552 19 C 9.133716 10.508132 11.086713 10.396919 9.009808 20 C 9.823353 11.188085 11.770333 11.085962 9.711026 21 C 9.311648 10.637711 11.187336 10.506589 9.165777 22 C 8.006853 9.311595 9.822509 9.132010 7.801782 23 H 7.797309 9.037623 9.507604 8.830707 7.560990 24 H 10.043076 11.339553 11.884305 11.217995 9.909655 25 H 10.877414 12.247505 12.849103 12.171568 10.795815 26 H 9.751615 11.126396 11.719398 11.038674 9.655514 27 H 7.436921 8.786924 9.318867 8.620150 7.243754 28 H 5.648063 6.878012 7.274254 6.551789 5.251384 29 H 5.445487 6.748207 7.196752 6.478030 5.112374 30 H 4.171645 5.182856 5.180214 4.150413 2.795787 11 12 13 14 15 11 H 0.000000 12 H 2.457591 0.000000 13 H 4.293384 2.488702 0.000000 14 H 4.961516 4.301516 2.490411 0.000000 15 H 4.302439 4.954618 4.298797 2.472108 0.000000 16 H 3.840373 5.564902 5.891519 4.667457 2.330953 17 C 6.523324 8.904093 10.051198 9.231063 6.944749 18 C 7.242774 9.654940 10.796658 9.911894 7.563826 19 C 8.619156 11.038044 12.172296 11.220052 8.833243 20 C 9.317080 11.718055 12.849105 11.885565 9.509222 21 C 8.784226 11.124275 12.246781 11.340074 9.038444 22 C 7.433899 9.749317 10.876609 10.043571 7.798130 23 H 7.215497 9.424610 10.529763 9.764161 7.636613 24 H 9.533597 11.819853 12.924884 12.020672 9.764407 25 H 10.396319 12.801991 13.928527 12.926112 10.531312 26 H 9.265203 11.679184 12.803301 11.822481 9.427722 27 H 6.875810 9.265466 10.398026 9.536803 7.219464 28 H 4.925949 7.167863 8.314293 7.689898 5.641061 29 H 4.790544 7.135424 8.269188 7.565235 5.391936 30 H 2.162629 4.616394 6.196717 6.201904 4.658386 16 17 18 19 20 16 H 0.000000 17 C 4.670640 0.000000 18 C 5.253577 1.407671 0.000000 19 C 6.553505 2.435361 1.391538 0.000000 20 C 7.274362 2.823567 2.421609 1.398370 0.000000 21 C 6.876636 2.440903 2.788611 2.411795 1.394874 22 C 5.646416 1.405929 2.409764 2.779827 2.416059 23 H 5.637955 2.154741 3.396315 3.867562 3.399497 24 H 7.687637 3.420308 3.875469 3.400318 2.156765 25 H 8.314379 3.910171 3.405807 2.160250 1.086607 26 H 7.170624 3.415432 2.147362 1.086989 2.157697 27 H 4.930188 2.164721 1.086206 2.142392 3.399225 28 H 3.614870 2.166980 3.463641 4.602300 4.826496 29 H 3.143499 2.791369 2.796065 4.150721 5.180431 30 H 3.062390 4.440904 5.111561 6.477444 7.196857 21 22 23 24 25 21 C 0.000000 22 C 1.394169 0.000000 23 H 2.151395 1.087737 0.000000 24 H 1.086884 2.151552 2.472150 0.000000 25 H 2.158251 3.402867 4.298792 2.490424 0.000000 26 H 3.398419 3.866804 4.954540 4.301479 2.488640 27 H 3.874705 3.400546 4.302451 4.961584 4.293388 28 H 4.006277 2.613127 2.330627 4.667231 5.891376 29 H 5.182916 4.171548 4.658097 6.201911 6.196958 30 H 6.748887 5.446219 5.393134 7.566251 8.269314 26 27 28 29 30 26 H 0.000000 27 H 2.457577 0.000000 28 H 5.564875 3.840563 0.000000 29 H 4.616877 2.163242 3.062328 0.000000 30 H 7.134529 4.789035 3.143660 2.821906 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3863605 0.1440320 0.1439833 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8625005540 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000153 -0.000133 0.000290 Rot= 1.000000 -0.000006 -0.000002 -0.000037 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101450598 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168997 0.000504123 0.000589310 2 6 0.000020199 -0.000985294 -0.000667503 3 6 0.000546868 0.000981607 -0.000401410 4 6 -0.000398221 -0.000488643 0.000470701 5 6 -0.000011960 -0.000007869 -0.000018347 6 6 0.000001498 -0.000002522 -0.000004616 7 6 0.000002254 -0.000005670 0.000010689 8 6 0.000006290 -0.000008669 0.000003315 9 6 0.000015182 0.000017464 0.000006089 10 6 -0.000015482 0.000002963 -0.000009945 11 1 -0.000004904 -0.000003594 0.000000568 12 1 -0.000002794 -0.000005471 0.000000415 13 1 0.000001449 -0.000000734 -0.000000033 14 1 -0.000002916 0.000006189 -0.000002994 15 1 0.000001195 0.000002773 0.000000657 16 1 -0.000001802 -0.000004631 -0.000002775 17 6 -0.000009653 -0.000010300 -0.000007600 18 6 0.000018158 0.000008886 0.000012780 19 6 -0.000042466 -0.000013596 -0.000003507 20 6 0.000011318 0.000022342 -0.000011999 21 6 0.000001365 -0.000006233 0.000002248 22 6 0.000015184 -0.000001101 -0.000003197 23 1 -0.000008184 -0.000001975 0.000003168 24 1 0.000004985 -0.000002827 0.000006295 25 1 0.000000531 0.000001525 -0.000002239 26 1 0.000009866 0.000001946 -0.000001975 27 1 0.000010270 -0.000002889 0.000007743 28 1 0.000002933 0.000001542 0.000001680 29 1 -0.000011528 0.000004175 -0.000001003 30 1 0.000009362 -0.000003514 0.000023483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985294 RMS 0.000213347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809950 RMS 0.000096051 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 23 out of 31 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 2 3 4 5 DE= -2.05D-06 DEPred=-1.60D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 2.3925D+00 1.7804D-01 Trust test= 1.28D+00 RLast= 5.93D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00058 0.00133 0.00755 0.01582 0.01636 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01873 Eigenvalues --- 0.01961 0.02091 0.02151 0.02211 0.02327 Eigenvalues --- 0.02411 0.02433 0.02495 0.02594 0.02651 Eigenvalues --- 0.02682 0.02695 0.02761 0.02809 0.02849 Eigenvalues --- 0.03214 0.11957 0.12063 0.12804 0.13701 Eigenvalues --- 0.14064 0.14839 0.15464 0.15761 0.15861 Eigenvalues --- 0.15966 0.16002 0.16007 0.16046 0.16085 Eigenvalues --- 0.16848 0.17463 0.20414 0.21329 0.21545 Eigenvalues --- 0.21819 0.22010 0.22195 0.22414 0.23511 Eigenvalues --- 0.24024 0.25920 0.32021 0.33144 0.33330 Eigenvalues --- 0.34574 0.34787 0.34801 0.34809 0.34812 Eigenvalues --- 0.34815 0.34818 0.34824 0.34828 0.34836 Eigenvalues --- 0.34878 0.35036 0.35275 0.35615 0.37153 Eigenvalues --- 0.38303 0.38418 0.39429 0.40138 0.40584 Eigenvalues --- 0.41873 0.42003 0.42961 0.43636 0.44501 Eigenvalues --- 0.49411 0.60478 0.646171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.11488763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28015 -0.23531 -0.05835 0.01350 Iteration 1 RMS(Cart)= 0.00741267 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53750 -0.00003 -0.00001 -0.00002 -0.00002 2.53748 R2 2.78081 -0.00001 -0.00005 0.00004 -0.00001 2.78080 R3 2.06022 -0.00000 0.00000 -0.00001 -0.00000 2.06022 R4 2.80422 0.00006 -0.00007 0.00021 0.00014 2.80436 R5 2.06303 0.00000 0.00001 -0.00003 -0.00002 2.06301 R6 2.53744 0.00000 -0.00004 0.00004 0.00001 2.53744 R7 2.06305 -0.00000 0.00002 -0.00004 -0.00002 2.06303 R8 2.78086 -0.00001 0.00002 -0.00004 -0.00002 2.78084 R9 2.06023 -0.00000 0.00002 -0.00002 -0.00001 2.06023 R10 2.65677 0.00000 0.00003 -0.00001 0.00002 2.65679 R11 2.66010 -0.00001 -0.00006 0.00004 -0.00002 2.66008 R12 2.63460 0.00001 -0.00003 0.00005 0.00001 2.63461 R13 2.05553 0.00000 -0.00000 0.00000 0.00000 2.05553 R14 2.63596 0.00001 0.00005 -0.00003 0.00002 2.63597 R15 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R16 2.64249 -0.00000 -0.00004 0.00003 -0.00001 2.64248 R17 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R18 2.62963 0.00002 0.00005 0.00000 0.00005 2.62967 R19 2.05411 0.00000 -0.00000 0.00001 0.00000 2.05411 R20 2.05263 0.00000 0.00001 -0.00001 0.00000 2.05263 R21 2.66011 -0.00001 0.00002 -0.00001 0.00001 2.66012 R22 2.65682 -0.00001 -0.00004 -0.00000 -0.00004 2.65678 R23 2.62963 0.00002 -0.00004 0.00005 0.00001 2.62964 R24 2.05263 0.00000 0.00001 -0.00001 -0.00000 2.05263 R25 2.64254 -0.00002 0.00005 -0.00008 -0.00003 2.64251 R26 2.05411 0.00000 0.00000 0.00000 0.00001 2.05412 R27 2.63593 0.00002 -0.00005 0.00008 0.00003 2.63596 R28 2.05339 0.00000 -0.00000 0.00000 0.00000 2.05339 R29 2.63460 0.00000 0.00003 -0.00002 0.00002 2.63461 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00001 0.00001 2.05553 A1 2.22710 -0.00005 -0.00007 -0.00006 -0.00014 2.22696 A2 2.05382 0.00002 0.00007 0.00000 0.00007 2.05389 A3 2.00224 0.00003 0.00001 0.00006 0.00007 2.00231 A4 2.16442 -0.00003 0.00024 -0.00035 -0.00010 2.16432 A5 2.09038 0.00002 -0.00018 0.00020 0.00003 2.09041 A6 2.02776 0.00002 -0.00008 0.00014 0.00007 2.02783 A7 2.16445 -0.00003 0.00027 -0.00036 -0.00008 2.16437 A8 2.02757 0.00004 -0.00017 0.00028 0.00012 2.02769 A9 2.09053 0.00001 -0.00013 0.00009 -0.00003 2.09050 A10 2.22702 -0.00003 -0.00015 0.00009 -0.00005 2.22696 A11 2.05386 0.00001 0.00005 -0.00003 0.00002 2.05388 A12 2.00228 0.00002 0.00010 -0.00006 0.00004 2.00232 A13 2.07109 0.00001 0.00005 -0.00005 0.00000 2.07109 A14 2.15527 -0.00001 -0.00012 0.00014 0.00001 2.15528 A15 2.05683 -0.00000 0.00007 -0.00009 -0.00002 2.05681 A16 2.11731 0.00001 -0.00007 0.00009 0.00002 2.11734 A17 2.07714 -0.00000 -0.00002 -0.00000 -0.00002 2.07712 A18 2.08873 -0.00000 0.00009 -0.00009 -0.00000 2.08873 A19 2.09541 0.00000 0.00001 -0.00001 0.00000 2.09541 A20 2.09012 -0.00001 0.00005 -0.00007 -0.00002 2.09010 A21 2.09765 0.00001 -0.00007 0.00008 0.00002 2.09767 A22 2.08411 -0.00001 0.00003 -0.00006 -0.00003 2.08409 A23 2.10048 0.00000 -0.00006 0.00007 0.00001 2.10049 A24 2.09859 0.00000 0.00003 -0.00002 0.00001 2.09861 A25 2.10221 0.00001 -0.00003 0.00006 0.00002 2.10224 A26 2.09398 -0.00000 0.00004 -0.00004 0.00000 2.09398 A27 2.08699 -0.00001 -0.00000 -0.00002 -0.00003 2.08697 A28 2.11049 -0.00000 -0.00002 0.00001 -0.00000 2.11049 A29 2.09266 -0.00000 -0.00005 0.00007 0.00002 2.09268 A30 2.08004 0.00000 0.00006 -0.00008 -0.00002 2.08002 A31 2.15544 -0.00004 -0.00000 -0.00009 -0.00009 2.15535 A32 2.07096 0.00004 -0.00003 0.00010 0.00007 2.07103 A33 2.05678 0.00001 0.00004 -0.00002 0.00002 2.05680 A34 2.11046 0.00000 -0.00004 0.00005 0.00000 2.11046 A35 2.09274 -0.00001 -0.00003 -0.00002 -0.00005 2.09269 A36 2.07999 0.00001 0.00007 -0.00003 0.00004 2.08003 A37 2.10227 -0.00000 0.00002 -0.00003 -0.00001 2.10227 A38 2.08703 -0.00001 0.00006 -0.00009 -0.00003 2.08700 A39 2.09389 0.00001 -0.00008 0.00012 0.00003 2.09392 A40 2.08409 -0.00000 0.00001 -0.00002 -0.00001 2.08408 A41 2.09860 -0.00000 -0.00008 0.00003 -0.00005 2.09855 A42 2.10049 0.00000 0.00007 -0.00002 0.00006 2.10055 A43 2.09537 0.00001 -0.00002 0.00004 0.00002 2.09538 A44 2.09767 0.00001 0.00005 0.00000 0.00006 2.09772 A45 2.09015 -0.00001 -0.00003 -0.00004 -0.00008 2.09008 A46 2.11740 -0.00001 0.00000 -0.00003 -0.00002 2.11737 A47 2.07705 0.00001 -0.00000 0.00006 0.00005 2.07710 A48 2.08874 -0.00000 -0.00000 -0.00003 -0.00003 2.08871 D1 -3.12007 -0.00021 -0.00002 0.00005 0.00003 -3.12005 D2 -0.01769 0.00021 0.00000 -0.00017 -0.00016 -0.01785 D3 0.03000 -0.00021 -0.00063 -0.00012 -0.00075 0.02925 D4 3.13239 0.00020 -0.00061 -0.00033 -0.00094 3.13144 D5 0.02689 -0.00001 -0.00719 -0.00024 -0.00742 0.01946 D6 -3.11571 -0.00001 -0.00702 -0.00018 -0.00720 -3.12291 D7 -3.12298 -0.00000 -0.00659 -0.00007 -0.00666 -3.12964 D8 0.01761 -0.00000 -0.00643 -0.00002 -0.00645 0.01117 D9 -1.67552 0.00081 -0.00000 0.00000 0.00000 -1.67552 D10 1.50428 0.00040 0.00008 -0.00021 -0.00012 1.50415 D11 1.50400 0.00041 -0.00002 0.00021 0.00019 1.50418 D12 -1.59939 0.00001 0.00006 -0.00000 0.00006 -1.59933 D13 -3.12006 -0.00021 0.00002 -0.00024 -0.00023 -3.12028 D14 0.02961 -0.00021 -0.00058 -0.00020 -0.00078 0.02883 D15 -0.01797 0.00021 -0.00007 -0.00002 -0.00009 -0.01806 D16 3.13170 0.00021 -0.00067 0.00002 -0.00065 3.13106 D17 -3.11960 -0.00000 -0.00607 0.00013 -0.00594 -3.12555 D18 0.02280 -0.00000 -0.00630 0.00017 -0.00612 0.01668 D19 0.01411 -0.00000 -0.00549 0.00009 -0.00540 0.00871 D20 -3.12667 -0.00000 -0.00571 0.00013 -0.00558 -3.13225 D21 3.14150 -0.00000 0.00026 -0.00006 0.00020 -3.14149 D22 0.00053 -0.00000 0.00006 -0.00006 -0.00000 0.00053 D23 -0.00086 -0.00000 0.00047 -0.00010 0.00037 -0.00049 D24 3.14136 -0.00000 0.00027 -0.00010 0.00017 3.14153 D25 -3.14136 -0.00000 -0.00027 0.00001 -0.00026 3.14156 D26 0.00155 -0.00000 -0.00079 -0.00001 -0.00080 0.00075 D27 0.00103 -0.00000 -0.00050 0.00006 -0.00044 0.00059 D28 -3.13924 -0.00000 -0.00101 0.00003 -0.00098 -3.14021 D29 0.00021 0.00000 -0.00016 0.00005 -0.00011 0.00010 D30 -3.14134 -0.00000 -0.00016 -0.00003 -0.00019 -3.14153 D31 3.14117 0.00000 0.00004 0.00005 0.00010 3.14126 D32 -0.00038 -0.00000 0.00004 -0.00003 0.00001 -0.00036 D33 0.00029 0.00000 -0.00014 0.00004 -0.00009 0.00020 D34 3.14137 -0.00000 0.00006 -0.00001 0.00006 3.14142 D35 -3.14135 0.00000 -0.00014 0.00013 -0.00001 -3.14136 D36 -0.00027 0.00000 0.00006 0.00008 0.00014 -0.00013 D37 -0.00012 -0.00000 0.00011 -0.00009 0.00002 -0.00009 D38 3.14057 0.00000 0.00034 0.00010 0.00044 3.14101 D39 -3.14119 -0.00000 -0.00009 -0.00004 -0.00013 -3.14132 D40 -0.00051 0.00000 0.00014 0.00015 0.00029 -0.00022 D41 -0.00056 0.00000 0.00022 0.00004 0.00025 -0.00031 D42 3.13972 0.00000 0.00073 0.00006 0.00079 3.14050 D43 -3.14125 -0.00000 -0.00002 -0.00015 -0.00016 -3.14142 D44 -0.00098 -0.00000 0.00049 -0.00012 0.00037 -0.00061 D45 -3.14130 -0.00000 -0.00039 0.00002 -0.00037 3.14152 D46 0.00177 0.00000 -0.00094 0.00013 -0.00081 0.00097 D47 0.00129 -0.00000 -0.00056 -0.00003 -0.00058 0.00071 D48 -3.13882 -0.00000 -0.00110 0.00008 -0.00102 -3.13985 D49 3.14139 -0.00000 0.00039 -0.00006 0.00033 -3.14146 D50 0.00045 0.00000 0.00019 0.00001 0.00020 0.00066 D51 -0.00115 0.00000 0.00055 -0.00001 0.00054 -0.00061 D52 3.14110 0.00000 0.00035 0.00006 0.00041 3.14151 D53 -0.00064 0.00000 0.00024 0.00005 0.00029 -0.00035 D54 -3.14138 0.00000 -0.00008 0.00009 0.00001 -3.14137 D55 3.13949 0.00000 0.00078 -0.00006 0.00072 3.14021 D56 -0.00125 0.00000 0.00046 -0.00001 0.00045 -0.00081 D57 -0.00020 -0.00000 0.00011 -0.00003 0.00008 -0.00012 D58 -3.14116 -0.00000 -0.00018 0.00001 -0.00017 -3.14133 D59 3.14054 -0.00000 0.00043 -0.00007 0.00036 3.14090 D60 -0.00042 -0.00000 0.00014 -0.00004 0.00011 -0.00031 D61 0.00034 0.00000 -0.00012 -0.00001 -0.00013 0.00021 D62 -3.14109 -0.00000 -0.00023 -0.00003 -0.00026 -3.14136 D63 3.14130 -0.00000 0.00017 -0.00005 0.00012 3.14142 D64 -0.00013 -0.00000 0.00006 -0.00007 -0.00002 -0.00015 D65 0.00035 -0.00000 -0.00022 0.00003 -0.00019 0.00016 D66 3.14128 -0.00000 -0.00002 -0.00004 -0.00006 3.14122 D67 -3.14140 0.00000 -0.00010 0.00005 -0.00005 -3.14145 D68 -0.00047 -0.00000 0.00009 -0.00002 0.00008 -0.00039 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.021743 0.001800 NO RMS Displacement 0.007412 0.001200 NO Predicted change in Energy=-1.557769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256532 -0.490002 0.023477 2 6 0 0.903621 0.158998 -0.165988 3 6 0 2.159445 -0.157103 0.558755 4 6 0 2.574774 0.490379 1.659329 5 6 0 3.811487 0.260735 2.423057 6 6 0 4.052152 1.041161 3.567436 7 6 0 5.205602 0.870182 4.331664 8 6 0 6.149447 -0.089946 3.966905 9 6 0 5.926769 -0.875036 2.831386 10 6 0 4.774929 -0.702832 2.069769 11 1 0 4.623396 -1.323250 1.191157 12 1 0 6.656424 -1.625579 2.538408 13 1 0 7.050172 -0.227095 4.559024 14 1 0 5.365979 1.487492 5.211735 15 1 0 3.320114 1.791505 3.857745 16 1 0 1.933859 1.278338 2.055485 17 6 0 -1.536420 -0.260679 -0.665522 18 6 0 -1.712324 0.701982 -1.677397 19 6 0 -2.947976 0.873797 -2.293869 20 6 0 -4.042730 0.089213 -1.917920 21 6 0 -3.886550 -0.870052 -0.917353 22 6 0 -2.647810 -1.040651 -0.300792 23 1 0 -2.533089 -1.790297 0.478985 24 1 0 -4.728876 -1.486982 -0.615364 25 1 0 -5.005981 0.226127 -2.401779 26 1 0 -3.059232 1.623580 -3.072971 27 1 0 -0.875593 1.321807 -1.986486 28 1 0 -0.278490 -1.278994 0.775536 29 1 0 0.966597 0.948687 -0.917141 30 1 0 2.779173 -0.945489 0.127231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342778 0.000000 3 C 2.496856 1.484004 0.000000 4 C 3.413715 2.496868 1.342756 0.000000 5 C 4.782297 3.894764 2.525757 1.471556 0.000000 6 C 5.785228 4.962853 3.751044 2.475253 1.405912 7 C 7.088405 6.264320 4.956736 3.769202 2.440854 8 C 7.533076 6.682924 5.247867 4.294179 2.823562 9 C 6.801897 5.940159 4.457915 3.804464 2.435390 10 C 5.435826 4.552844 3.069486 2.536316 1.407656 11 H 5.086401 4.227958 2.798372 2.775840 2.164666 12 H 7.443344 6.602516 5.128184 4.680804 3.415429 13 H 8.603966 7.762403 6.318723 5.380724 3.910168 14 H 7.901970 7.113188 5.885301 4.626516 3.420249 15 H 5.718328 4.969400 4.003443 2.661107 2.154770 16 H 3.471872 2.692444 2.086043 1.090224 2.167051 17 C 1.471538 2.525760 3.894741 4.782357 6.197685 18 C 2.536362 3.069586 4.552911 5.436702 6.893541 19 C 3.804460 4.457983 5.940200 6.802614 8.265324 20 C 4.294160 5.247907 6.682931 7.533194 8.975646 21 C 3.769168 4.956736 6.264283 7.087931 8.467395 22 C 2.475192 3.750998 4.962779 5.784592 7.129900 23 H 2.661008 4.003338 4.969261 5.717076 6.945487 24 H 4.626440 5.885254 7.113094 7.901107 9.231702 25 H 5.380704 6.318755 7.762407 8.604085 10.051268 26 H 4.680849 5.128329 6.602640 7.444517 8.903395 27 H 2.775940 2.798560 4.228106 5.088052 6.522166 28 H 1.090221 2.086066 2.692427 3.471727 4.670439 29 H 2.109653 1.091699 2.196344 3.071559 4.441125 30 H 3.071438 2.196261 1.091709 2.109697 2.791320 6 7 8 9 10 6 C 0.000000 7 C 1.394175 0.000000 8 C 2.416118 1.394898 0.000000 9 C 2.779886 2.411784 1.398340 0.000000 10 C 2.409756 2.788552 2.421580 1.391563 0.000000 11 H 3.400508 3.874647 3.399212 2.142435 1.086204 12 H 3.866863 3.398452 2.157729 1.086990 2.147349 13 H 3.402917 2.158274 1.086609 2.160230 3.405795 14 H 2.151528 1.086884 2.156788 3.400306 3.875410 15 H 1.087738 2.151395 3.399544 3.867622 3.396330 16 H 2.613315 4.006480 4.826687 4.602430 3.463656 17 C 7.130558 8.467915 8.975583 8.264684 6.892783 18 C 7.800801 9.164868 9.710445 9.009542 7.622284 19 C 9.131523 10.506119 11.085540 10.396526 9.009460 20 C 9.824584 11.189230 11.770461 11.084972 9.709795 21 C 9.316064 10.641796 11.188645 10.504965 9.163628 22 C 8.011655 9.315954 9.823889 9.130244 7.799406 23 H 7.805196 9.044812 9.510163 8.828402 7.557797 24 H 10.049566 11.345623 11.886413 11.215941 9.906924 25 H 10.878676 12.248694 12.849265 12.170604 10.794624 26 H 9.747102 11.122217 11.717329 11.038692 9.655778 27 H 7.430174 8.780884 9.315959 8.620333 7.244361 28 H 5.650866 6.880427 7.274411 6.549423 5.248243 29 H 5.444321 6.747242 7.196846 6.479253 5.113955 30 H 4.171602 5.182806 5.180135 4.150275 2.795600 11 12 13 14 15 11 H 0.000000 12 H 2.457578 0.000000 13 H 4.293405 2.488711 0.000000 14 H 4.961526 4.301527 2.490451 0.000000 15 H 4.302433 4.954601 4.298822 2.472100 0.000000 16 H 3.840433 5.564941 5.891578 4.667452 2.330919 17 C 6.520710 8.902293 10.051198 9.232625 6.946749 18 C 7.243723 9.655387 10.795252 9.908559 7.559781 19 C 8.619634 11.038219 12.171157 11.217512 8.830260 20 C 9.314674 11.716283 12.849254 11.887429 9.511444 21 C 8.778974 11.120585 12.248101 11.346058 9.045521 22 C 7.428069 9.745356 10.877984 10.049889 7.805808 23 H 7.206982 9.418891 10.532293 9.774359 7.648876 24 H 9.526559 11.814844 12.927010 12.029492 9.774631 25 H 10.393972 12.800233 13.928712 12.928039 10.533561 26 H 9.267651 11.680693 12.801265 11.816897 9.421203 27 H 6.879871 9.267849 10.395217 9.528854 7.209688 28 H 4.919674 7.163859 8.314479 7.693721 5.646054 29 H 4.793620 7.137352 8.269264 7.563596 5.389704 30 H 2.162360 4.616208 6.196637 6.201866 4.658378 16 17 18 19 20 16 H 0.000000 17 C 4.670684 0.000000 18 C 5.249881 1.407674 0.000000 19 C 6.550790 2.435372 1.391544 0.000000 20 C 7.274722 2.823564 2.421596 1.398355 0.000000 21 C 6.879717 2.440873 2.788586 2.411789 1.394889 22 C 5.649906 1.405906 2.409760 2.779850 2.416092 23 H 5.644067 2.154757 3.396335 3.867589 3.399519 24 H 7.692364 3.420250 3.875443 3.400332 2.156812 25 H 8.314790 3.910169 3.405780 2.160209 1.086608 26 H 7.165976 3.415435 2.147354 1.086993 2.157706 27 H 4.922645 2.164694 1.086204 2.142422 3.399228 28 H 3.615619 2.167026 3.463672 4.602381 4.826613 29 H 3.143369 2.791232 2.795617 4.150286 5.180118 30 H 3.062372 4.440920 5.113158 6.478562 7.196639 21 22 23 24 25 21 C 0.000000 22 C 1.394177 0.000000 23 H 2.151387 1.087742 0.000000 24 H 1.086882 2.151512 2.472060 0.000000 25 H 2.158299 3.402918 4.298833 2.490544 0.000000 26 H 3.398433 3.866830 4.954571 4.301528 2.488615 27 H 3.874681 3.400518 4.302445 4.961558 4.293377 28 H 4.006395 2.613228 2.330791 4.667311 5.891510 29 H 5.182745 4.171485 4.658219 6.201772 6.196607 30 H 6.747496 5.444667 5.390506 7.564090 8.269050 26 27 28 29 30 26 H 0.000000 27 H 2.457600 0.000000 28 H 5.564932 3.840503 0.000000 29 H 4.616317 2.162494 3.062346 0.000000 30 H 7.136412 4.792259 3.143378 2.822064 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3868960 0.1440322 0.1439841 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8674159108 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000027 -0.000020 0.000036 Rot= 1.000000 -0.000010 -0.000004 -0.000014 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.101450785 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176722 0.000504465 0.000571808 2 6 0.000073748 -0.001001293 -0.000630762 3 6 0.000499198 0.000993643 -0.000395414 4 6 -0.000394737 -0.000493108 0.000456319 5 6 -0.000007153 -0.000001770 -0.000003523 6 6 0.000002382 -0.000004023 -0.000004199 7 6 0.000005031 -0.000000782 0.000000639 8 6 0.000000333 0.000003880 0.000000943 9 6 -0.000004167 0.000002686 -0.000000899 10 6 0.000004667 -0.000003807 0.000002470 11 1 -0.000000285 0.000000251 -0.000001317 12 1 -0.000001155 -0.000001162 -0.000001420 13 1 -0.000000789 -0.000001121 -0.000000257 14 1 -0.000004275 0.000001581 -0.000000388 15 1 0.000001548 0.000001269 0.000003232 16 1 0.000000658 -0.000001483 -0.000001868 17 6 -0.000001725 0.000005035 -0.000005180 18 6 0.000010346 -0.000004255 0.000004674 19 6 -0.000018343 -0.000004284 -0.000002024 20 6 0.000004462 0.000007294 -0.000004045 21 6 -0.000000003 0.000000398 0.000002856 22 6 -0.000002316 0.000000062 0.000000255 23 1 -0.000003761 -0.000001472 -0.000001082 24 1 -0.000000028 -0.000001278 -0.000000668 25 1 -0.000001605 -0.000004051 0.000001877 26 1 0.000006244 0.000001149 0.000001096 27 1 0.000003072 0.000000242 0.000002700 28 1 0.000001598 0.000000597 -0.000000309 29 1 -0.000002839 0.000000837 -0.000002565 30 1 0.000006615 0.000000498 0.000007052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001293 RMS 0.000211339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807853 RMS 0.000095146 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 23 out of 31 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 2 3 4 5 6 DE= -1.87D-07 DEPred=-1.56D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.83D-02 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00052 0.00131 0.00720 0.01582 0.01636 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01893 Eigenvalues --- 0.01974 0.02092 0.02151 0.02212 0.02326 Eigenvalues --- 0.02411 0.02434 0.02495 0.02595 0.02652 Eigenvalues --- 0.02682 0.02697 0.02763 0.02807 0.02853 Eigenvalues --- 0.03215 0.11926 0.12066 0.12797 0.13698 Eigenvalues --- 0.13989 0.14841 0.15480 0.15735 0.15837 Eigenvalues --- 0.15967 0.16001 0.16007 0.16047 0.16095 Eigenvalues --- 0.16856 0.17628 0.18935 0.21394 0.21527 Eigenvalues --- 0.21757 0.22007 0.22136 0.22384 0.23510 Eigenvalues --- 0.23683 0.25742 0.31980 0.33211 0.33256 Eigenvalues --- 0.34529 0.34787 0.34802 0.34809 0.34812 Eigenvalues --- 0.34816 0.34819 0.34825 0.34827 0.34834 Eigenvalues --- 0.34879 0.35033 0.35252 0.35599 0.36646 Eigenvalues --- 0.38301 0.38418 0.39504 0.40142 0.40508 Eigenvalues --- 0.41865 0.41980 0.42956 0.43682 0.44538 Eigenvalues --- 0.49412 0.60433 0.645331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.28592575D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63261 0.66288 -0.37920 0.08244 0.00127 Iteration 1 RMS(Cart)= 0.00151897 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 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 2.53748 -0.00001 -0.00002 0.00001 -0.00001 2.53747 R2 2.78080 0.00000 0.00005 -0.00003 0.00001 2.78082 R3 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06022 R4 2.80436 0.00002 0.00000 0.00005 0.00006 2.80442 R5 2.06301 0.00000 -0.00002 0.00001 -0.00001 2.06301 R6 2.53744 0.00001 -0.00004 0.00005 0.00001 2.53745 R7 2.06303 0.00000 -0.00001 0.00000 -0.00001 2.06302 R8 2.78084 -0.00001 0.00001 -0.00002 -0.00001 2.78083 R9 2.06023 -0.00000 0.00001 -0.00001 -0.00001 2.06022 R10 2.65679 -0.00000 0.00001 -0.00001 0.00000 2.65679 R11 2.66008 0.00000 -0.00004 0.00004 -0.00000 2.66008 R12 2.63461 -0.00000 -0.00004 0.00004 -0.00000 2.63461 R13 2.05553 0.00000 -0.00000 0.00000 0.00000 2.05553 R14 2.63597 -0.00000 0.00002 -0.00002 0.00000 2.63598 R15 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R16 2.64248 0.00000 -0.00003 0.00003 -0.00000 2.64248 R17 2.05339 -0.00000 -0.00001 0.00000 -0.00000 2.05339 R18 2.62967 -0.00000 0.00000 -0.00000 0.00000 2.62968 R19 2.05411 0.00000 -0.00000 0.00001 0.00000 2.05412 R20 2.05263 0.00000 0.00000 -0.00000 0.00000 2.05263 R21 2.66012 -0.00001 -0.00001 0.00001 -0.00001 2.66011 R22 2.65678 0.00001 0.00003 -0.00003 -0.00000 2.65677 R23 2.62964 0.00001 -0.00000 0.00001 0.00001 2.62965 R24 2.05263 0.00000 0.00001 -0.00001 0.00000 2.05263 R25 2.64251 -0.00000 0.00003 -0.00004 -0.00001 2.64250 R26 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.63596 0.00000 -0.00005 0.00006 0.00001 2.63596 R28 2.05339 0.00000 -0.00000 0.00000 0.00000 2.05339 R29 2.63461 -0.00000 0.00002 -0.00002 0.00000 2.63461 R30 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R31 2.05553 -0.00000 -0.00001 0.00001 0.00000 2.05553 A1 2.22696 -0.00001 -0.00007 0.00003 -0.00004 2.22692 A2 2.05389 0.00001 0.00002 -0.00001 0.00001 2.05390 A3 2.00231 0.00001 0.00005 -0.00002 0.00003 2.00234 A4 2.16432 -0.00002 0.00007 -0.00016 -0.00009 2.16423 A5 2.09041 0.00002 -0.00007 0.00011 0.00004 2.09045 A6 2.02783 0.00001 0.00001 0.00005 0.00005 2.02789 A7 2.16437 -0.00002 0.00012 -0.00020 -0.00008 2.16429 A8 2.02769 0.00002 -0.00006 0.00015 0.00009 2.02778 A9 2.09050 0.00001 -0.00006 0.00005 -0.00001 2.09049 A10 2.22696 -0.00001 -0.00014 0.00009 -0.00005 2.22692 A11 2.05388 0.00001 0.00005 -0.00003 0.00002 2.05389 A12 2.00232 0.00001 0.00009 -0.00006 0.00003 2.00235 A13 2.07109 0.00001 0.00005 -0.00004 0.00002 2.07111 A14 2.15528 -0.00000 -0.00011 0.00010 -0.00001 2.15528 A15 2.05681 -0.00000 0.00006 -0.00006 -0.00001 2.05680 A16 2.11734 0.00000 -0.00005 0.00006 0.00001 2.11735 A17 2.07712 0.00000 0.00000 0.00000 0.00001 2.07712 A18 2.08873 -0.00001 0.00004 -0.00006 -0.00002 2.08872 A19 2.09541 -0.00000 0.00000 -0.00000 -0.00000 2.09541 A20 2.09010 -0.00000 0.00002 -0.00004 -0.00002 2.09009 A21 2.09767 0.00000 -0.00003 0.00005 0.00002 2.09769 A22 2.08409 -0.00000 0.00003 -0.00004 -0.00001 2.08408 A23 2.10049 0.00000 -0.00003 0.00004 0.00001 2.10050 A24 2.09861 -0.00000 0.00001 -0.00001 0.00000 2.09861 A25 2.10224 0.00000 -0.00002 0.00003 0.00001 2.10225 A26 2.09398 0.00000 0.00002 -0.00002 0.00001 2.09399 A27 2.08697 -0.00000 -0.00000 -0.00001 -0.00002 2.08695 A28 2.11049 -0.00000 -0.00002 0.00002 -0.00000 2.11049 A29 2.09268 -0.00000 -0.00003 0.00004 0.00000 2.09268 A30 2.08002 0.00000 0.00005 -0.00005 -0.00000 2.08002 A31 2.15535 -0.00001 -0.00005 0.00001 -0.00004 2.15531 A32 2.07103 0.00001 0.00004 -0.00001 0.00004 2.07107 A33 2.05680 -0.00000 0.00001 -0.00001 -0.00000 2.05680 A34 2.11046 0.00000 -0.00003 0.00004 0.00000 2.11047 A35 2.09269 -0.00000 -0.00004 0.00003 -0.00002 2.09268 A36 2.08003 0.00000 0.00008 -0.00007 0.00001 2.08004 A37 2.10227 -0.00000 0.00003 -0.00003 -0.00000 2.10227 A38 2.08700 -0.00001 0.00002 -0.00005 -0.00003 2.08697 A39 2.09392 0.00001 -0.00005 0.00008 0.00003 2.09395 A40 2.08408 -0.00000 0.00000 -0.00001 -0.00001 2.08408 A41 2.09855 0.00001 -0.00002 0.00004 0.00001 2.09856 A42 2.10055 -0.00000 0.00002 -0.00002 -0.00000 2.10054 A43 2.09538 0.00000 -0.00003 0.00003 0.00001 2.09539 A44 2.09772 -0.00000 0.00002 -0.00001 0.00001 2.09773 A45 2.09008 -0.00000 0.00001 -0.00003 -0.00002 2.09006 A46 2.11737 -0.00000 0.00002 -0.00002 -0.00000 2.11737 A47 2.07710 0.00000 -0.00000 0.00003 0.00002 2.07712 A48 2.08871 -0.00000 -0.00002 -0.00001 -0.00002 2.08869 D1 -3.12005 -0.00021 0.00010 -0.00016 -0.00006 -3.12011 D2 -0.01785 0.00020 0.00021 -0.00028 -0.00006 -0.01792 D3 0.02925 -0.00021 -0.00007 -0.00016 -0.00024 0.02901 D4 3.13144 0.00020 0.00004 -0.00028 -0.00024 3.13120 D5 0.01946 -0.00000 -0.00157 -0.00021 -0.00178 0.01768 D6 -3.12291 -0.00000 -0.00153 -0.00020 -0.00173 -3.12464 D7 -3.12964 -0.00000 -0.00140 -0.00021 -0.00161 -3.13125 D8 0.01117 -0.00000 -0.00136 -0.00020 -0.00156 0.00961 D9 -1.67552 0.00081 -0.00000 0.00000 -0.00000 -1.67552 D10 1.50415 0.00041 0.00001 -0.00006 -0.00006 1.50410 D11 1.50418 0.00041 -0.00011 0.00011 0.00001 1.50419 D12 -1.59933 0.00001 -0.00010 0.00005 -0.00005 -1.59938 D13 -3.12028 -0.00021 0.00013 -0.00021 -0.00007 -3.12036 D14 0.02883 -0.00021 -0.00011 -0.00004 -0.00015 0.02868 D15 -0.01806 0.00020 0.00013 -0.00014 -0.00001 -0.01808 D16 3.13106 0.00020 -0.00012 0.00002 -0.00009 3.13096 D17 -3.12555 0.00000 -0.00121 0.00034 -0.00087 -3.12642 D18 0.01668 0.00000 -0.00126 0.00037 -0.00089 0.01578 D19 0.00871 -0.00000 -0.00097 0.00018 -0.00079 0.00792 D20 -3.13225 -0.00000 -0.00103 0.00021 -0.00081 -3.13307 D21 -3.14149 0.00000 0.00010 -0.00006 0.00004 -3.14145 D22 0.00053 0.00000 0.00009 -0.00007 0.00001 0.00054 D23 -0.00049 0.00000 0.00015 -0.00009 0.00006 -0.00043 D24 3.14153 0.00000 0.00014 -0.00010 0.00003 3.14156 D25 3.14156 -0.00000 -0.00005 0.00001 -0.00004 3.14152 D26 0.00075 0.00000 -0.00009 -0.00001 -0.00011 0.00065 D27 0.00059 -0.00000 -0.00010 0.00004 -0.00006 0.00053 D28 -3.14021 0.00000 -0.00014 0.00002 -0.00013 -3.14034 D29 0.00010 0.00000 -0.00010 0.00008 -0.00002 0.00008 D30 -3.14153 0.00000 0.00004 -0.00005 -0.00001 -3.14154 D31 3.14126 -0.00000 -0.00009 0.00009 0.00001 3.14127 D32 -0.00036 0.00000 0.00005 -0.00004 0.00001 -0.00035 D33 0.00020 -0.00000 0.00000 -0.00002 -0.00002 0.00018 D34 3.14142 0.00000 0.00005 -0.00002 0.00003 3.14145 D35 -3.14136 -0.00000 -0.00014 0.00011 -0.00003 -3.14139 D36 -0.00013 0.00000 -0.00009 0.00011 0.00002 -0.00011 D37 -0.00009 0.00000 0.00004 -0.00003 0.00001 -0.00008 D38 3.14101 0.00000 -0.00005 0.00012 0.00007 3.14108 D39 -3.14132 -0.00000 -0.00000 -0.00003 -0.00003 -3.14135 D40 -0.00022 -0.00000 -0.00010 0.00013 0.00002 -0.00019 D41 -0.00031 0.00000 0.00001 0.00002 0.00003 -0.00028 D42 3.14050 -0.00000 0.00005 0.00004 0.00009 3.14059 D43 -3.14142 -0.00000 0.00010 -0.00013 -0.00003 -3.14145 D44 -0.00061 -0.00000 0.00014 -0.00011 0.00004 -0.00057 D45 3.14152 0.00000 -0.00003 -0.00004 -0.00007 3.14145 D46 0.00097 -0.00000 -0.00025 0.00004 -0.00021 0.00076 D47 0.00071 0.00000 -0.00008 -0.00005 -0.00013 0.00058 D48 -3.13985 -0.00000 -0.00029 0.00003 -0.00026 -3.14011 D49 -3.14146 -0.00000 0.00007 0.00001 0.00008 -3.14139 D50 0.00066 -0.00000 -0.00006 0.00007 0.00002 0.00067 D51 -0.00061 0.00000 0.00011 0.00002 0.00013 -0.00048 D52 3.14151 -0.00000 -0.00002 0.00008 0.00007 3.14158 D53 -0.00035 -0.00000 0.00000 0.00005 0.00005 -0.00030 D54 -3.14137 -0.00000 -0.00010 0.00009 -0.00001 -3.14138 D55 3.14021 0.00000 0.00022 -0.00004 0.00018 3.14039 D56 -0.00081 0.00000 0.00011 0.00001 0.00012 -0.00069 D57 -0.00012 0.00000 0.00004 -0.00001 0.00003 -0.00008 D58 -3.14133 0.00000 -0.00000 -0.00002 -0.00002 -3.14134 D59 3.14090 0.00000 0.00015 -0.00005 0.00010 3.14099 D60 -0.00031 0.00000 0.00011 -0.00006 0.00005 -0.00027 D61 0.00021 -0.00000 -0.00001 -0.00002 -0.00003 0.00018 D62 -3.14136 0.00000 0.00003 -0.00007 -0.00004 -3.14140 D63 3.14142 -0.00000 0.00003 -0.00002 0.00002 3.14144 D64 -0.00015 0.00000 0.00007 -0.00006 0.00001 -0.00014 D65 0.00016 -0.00000 -0.00007 0.00002 -0.00005 0.00011 D66 3.14122 0.00000 0.00006 -0.00005 0.00001 3.14123 D67 -3.14145 -0.00000 -0.00011 0.00006 -0.00004 -3.14150 D68 -0.00039 -0.00000 0.00002 -0.00001 0.00001 -0.00038 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004812 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-1.424970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256535 -0.490004 0.023617 2 6 0 0.903678 0.158794 -0.166130 3 6 0 2.159476 -0.157337 0.558706 4 6 0 2.574852 0.490449 1.659089 5 6 0 3.811476 0.260771 2.422947 6 6 0 4.052796 1.042234 3.566480 7 6 0 5.206222 0.871305 4.330755 8 6 0 6.149387 -0.089838 3.966906 9 6 0 5.926030 -0.875999 2.832263 10 6 0 4.774211 -0.703846 2.070602 11 1 0 4.622115 -1.325171 1.192728 12 1 0 6.655113 -1.627387 2.540023 13 1 0 7.050081 -0.226978 4.559073 14 1 0 5.367092 1.489450 5.210149 15 1 0 3.321303 1.793382 3.856086 16 1 0 1.934118 1.278729 2.054888 17 6 0 -1.536443 -0.260653 -0.665351 18 6 0 -1.712743 0.703213 -1.676003 19 6 0 -2.948346 0.874972 -2.292604 20 6 0 -4.042665 0.089165 -1.917962 21 6 0 -3.886109 -0.871240 -0.918544 22 6 0 -2.647423 -1.041782 -0.301855 23 1 0 -2.532436 -1.792335 0.477010 24 1 0 -4.728097 -1.489113 -0.617542 25 1 0 -5.005882 0.226041 -2.401898 26 1 0 -3.059882 1.625721 -3.070735 27 1 0 -0.876385 1.324116 -1.983939 28 1 0 -0.278491 -1.278912 0.775762 29 1 0 0.966739 0.948241 -0.917526 30 1 0 2.779088 -0.945987 0.127508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342773 0.000000 3 C 2.496818 1.484033 0.000000 4 C 3.413622 2.496847 1.342761 0.000000 5 C 4.782171 3.894740 2.525729 1.471553 0.000000 6 C 5.785324 4.962841 3.751045 2.475263 1.405913 7 C 7.088464 6.264306 4.956725 3.769212 2.440861 8 C 7.532961 6.682908 5.247835 4.294188 2.823573 9 C 6.801588 5.940133 4.457855 3.804459 2.435390 10 C 5.435465 4.552817 3.069420 2.536309 1.407655 11 H 5.085819 4.227933 2.798287 2.775834 2.164667 12 H 7.442904 6.602477 5.128100 4.680791 3.415424 13 H 8.603847 7.762386 6.318687 5.380732 3.910179 14 H 7.902122 7.113163 5.885289 4.626514 3.420247 15 H 5.718618 4.969407 4.003481 2.661131 2.154775 16 H 3.471806 2.692393 2.086056 1.090221 2.167067 17 C 1.471545 2.525738 3.894715 4.782251 6.197556 18 C 2.536340 3.069490 4.552862 5.436137 6.893050 19 C 3.804456 4.457903 5.940158 6.802166 8.264917 20 C 4.294175 5.247863 6.682903 7.533117 8.975547 21 C 3.769193 4.956729 6.264265 7.088188 8.467574 22 C 2.475224 3.751017 4.962770 5.784911 7.130116 23 H 2.661081 4.003426 4.969299 5.717762 6.946015 24 H 4.626464 5.885258 7.113076 7.901568 9.232062 25 H 5.380719 6.318709 7.762378 8.604015 10.051176 26 H 4.680819 5.128198 6.602563 7.443810 8.902763 27 H 2.775883 2.798398 4.228026 5.087013 6.521302 28 H 1.090219 2.086069 2.692346 3.471668 4.670296 29 H 2.109669 1.091695 2.196403 3.071571 4.441160 30 H 3.071436 2.196343 1.091705 2.109692 2.791259 6 7 8 9 10 6 C 0.000000 7 C 1.394175 0.000000 8 C 2.416117 1.394898 0.000000 9 C 2.779874 2.411778 1.398339 0.000000 10 C 2.409749 2.788553 2.421587 1.391565 0.000000 11 H 3.400505 3.874649 3.399216 2.142435 1.086205 12 H 3.866852 3.398451 2.157733 1.086991 2.147341 13 H 3.402919 2.158279 1.086609 2.160229 3.405800 14 H 2.151516 1.086884 2.156800 3.400309 3.875411 15 H 1.087739 2.151385 3.399538 3.867610 3.396328 16 H 2.613358 4.006524 4.826726 4.602448 3.463666 17 C 7.130604 8.467936 8.975465 8.264410 6.892475 18 C 7.800001 9.164141 9.710018 9.009397 7.622168 19 C 9.130873 10.505517 11.085173 10.396380 9.009335 20 C 9.824659 11.189286 11.770370 11.084722 9.709521 21 C 9.316815 10.642466 11.188806 10.504602 9.163196 22 C 8.012495 9.316691 9.824072 9.129857 7.798936 23 H 7.806721 9.046168 9.510621 8.827941 7.557211 24 H 10.050764 11.346714 11.886748 11.215502 9.906393 25 H 10.878758 12.248758 12.849182 12.170359 10.794358 26 H 9.745936 11.121137 11.716747 11.038597 9.655736 27 H 7.428556 8.779437 9.315219 8.620277 7.244389 28 H 5.651184 6.880661 7.274264 6.548864 5.247582 29 H 5.444162 6.747117 7.196883 6.479456 5.114210 30 H 4.171557 5.182742 5.180047 4.150162 2.795490 11 12 13 14 15 11 H 0.000000 12 H 2.457564 0.000000 13 H 4.293405 2.488716 0.000000 14 H 4.961527 4.301540 2.490477 0.000000 15 H 4.302437 4.954591 4.298817 2.472067 0.000000 16 H 3.840435 5.564949 5.891619 4.667482 2.330979 17 C 6.520237 8.901908 10.051076 9.232722 6.946953 18 C 7.243921 9.655444 10.794838 9.907640 7.558710 19 C 8.619748 11.038230 12.170798 11.216746 8.829403 20 C 9.314244 11.715913 12.849161 11.887568 9.511677 21 C 8.778007 11.119838 12.248249 11.347047 9.046772 22 C 7.426996 9.744557 10.878148 10.050959 7.807197 23 H 7.205421 9.417764 10.532721 9.776260 7.651260 24 H 9.525252 11.813839 12.927328 12.031071 9.776551 25 H 10.393552 12.799867 13.928625 12.928189 10.533800 26 H 9.268115 11.680944 12.800696 11.815477 9.419580 27 H 6.880657 9.268283 10.394507 9.526975 7.207405 28 H 4.918530 7.163024 8.314324 7.694168 5.646761 29 H 4.794095 7.137654 8.269300 7.563360 5.389398 30 H 2.162227 4.616070 6.196542 6.201803 4.658372 16 17 18 19 20 16 H 0.000000 17 C 4.670566 0.000000 18 C 5.248844 1.407671 0.000000 19 C 6.549974 2.435378 1.391550 0.000000 20 C 7.274649 2.823571 2.421597 1.398349 0.000000 21 C 6.880313 2.440871 2.788577 2.411782 1.394892 22 C 5.650622 1.405905 2.409755 2.779853 2.416100 23 H 5.645461 2.154771 3.396340 3.867592 3.399518 24 H 7.693370 3.420242 3.875434 3.400330 2.156820 25 H 8.314727 3.910176 3.405786 2.160211 1.086608 26 H 7.164667 3.415428 2.147343 1.086993 2.157720 27 H 4.920682 2.164681 1.086204 2.142435 3.399232 28 H 3.615706 2.167049 3.463676 4.602414 4.826674 29 H 3.143293 2.791225 2.795523 4.150193 5.180058 30 H 3.062373 4.440959 5.113615 6.478914 7.196651 21 22 23 24 25 21 C 0.000000 22 C 1.394178 0.000000 23 H 2.151376 1.087742 0.000000 24 H 1.086882 2.151503 2.472027 0.000000 25 H 2.158299 3.402923 4.298824 2.490551 0.000000 26 H 3.398440 3.866833 4.954574 4.301546 2.488647 27 H 3.874673 3.400508 4.302446 4.961550 4.293390 28 H 4.006467 2.613298 2.330906 4.667384 5.891573 29 H 5.182726 4.171500 4.658295 6.201761 6.196542 30 H 6.747196 5.444314 5.389874 7.563591 8.269057 26 27 28 29 30 26 H 0.000000 27 H 2.457590 0.000000 28 H 5.564941 3.840466 0.000000 29 H 4.616163 2.162320 3.062357 0.000000 30 H 7.136947 4.793126 3.143225 2.822198 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3868992 0.1440451 0.1439776 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 868.8710171298 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000009 0.000001 0.000008 Rot= 1.000000 -0.000004 -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) = -618.101450800 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187022 0.000506326 0.000561940 2 6 0.000093194 -0.001014869 -0.000616557 3 6 0.000483504 0.001010222 -0.000392416 4 6 -0.000389226 -0.000501783 0.000448553 5 6 -0.000004371 0.000000835 0.000000379 6 6 -0.000000023 -0.000002722 -0.000003985 7 6 0.000004670 -0.000000741 -0.000000241 8 6 -0.000001107 0.000004237 0.000001608 9 6 -0.000005264 -0.000000497 -0.000003015 10 6 0.000006692 -0.000003199 0.000003602 11 1 0.000000549 0.000000435 -0.000000526 12 1 -0.000000415 -0.000000014 -0.000000796 13 1 -0.000000500 -0.000000542 -0.000000231 14 1 -0.000002413 0.000000698 0.000000000 15 1 0.000000882 0.000000774 0.000002218 16 1 0.000000665 -0.000000282 -0.000000634 17 6 0.000000346 0.000005040 -0.000002261 18 6 0.000004283 -0.000004307 0.000002318 19 6 -0.000007062 -0.000001231 -0.000001318 20 6 0.000002037 0.000003316 -0.000002070 21 6 0.000001120 0.000000064 0.000002471 22 6 -0.000003516 -0.000000341 0.000000628 23 1 -0.000001295 -0.000000530 -0.000000866 24 1 -0.000000981 -0.000000241 -0.000001394 25 1 -0.000001436 -0.000003226 0.000001899 26 1 0.000003095 0.000000477 0.000000836 27 1 0.000000848 0.000000755 0.000000666 28 1 0.000000428 0.000000382 -0.000000186 29 1 -0.000000580 0.000000060 -0.000002047 30 1 0.000002900 0.000000907 0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014869 RMS 0.000211847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806734 RMS 0.000094909 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 23 out of 31 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 2 3 4 5 6 7 DE= -1.55D-08 DEPred=-1.42D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.81D-03 DXMaxT set to 1.42D+00 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00046 0.00125 0.00754 0.01582 0.01636 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01895 Eigenvalues --- 0.01981 0.02091 0.02151 0.02212 0.02328 Eigenvalues --- 0.02411 0.02435 0.02494 0.02595 0.02652 Eigenvalues --- 0.02682 0.02697 0.02764 0.02812 0.02852 Eigenvalues --- 0.03220 0.11926 0.12069 0.12797 0.13705 Eigenvalues --- 0.14044 0.14627 0.15167 0.15698 0.15822 Eigenvalues --- 0.15966 0.16001 0.16006 0.16040 0.16103 Eigenvalues --- 0.16624 0.17034 0.18793 0.21367 0.21402 Eigenvalues --- 0.21754 0.22002 0.22090 0.22337 0.23495 Eigenvalues --- 0.23991 0.25536 0.32060 0.33194 0.33323 Eigenvalues --- 0.34632 0.34787 0.34802 0.34808 0.34811 Eigenvalues --- 0.34816 0.34818 0.34825 0.34828 0.34843 Eigenvalues --- 0.34882 0.35041 0.35272 0.35594 0.37039 Eigenvalues --- 0.38302 0.38418 0.39335 0.40103 0.40561 Eigenvalues --- 0.41865 0.41998 0.42990 0.43715 0.44536 Eigenvalues --- 0.49410 0.60448 0.644601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.22873260D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.32588 -0.32588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00046541 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 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 2.53747 -0.00000 -0.00000 -0.00000 -0.00000 2.53747 R2 2.78082 0.00000 0.00000 0.00001 0.00001 2.78083 R3 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06021 R4 2.80442 0.00000 0.00002 0.00000 0.00002 2.80443 R5 2.06301 0.00000 -0.00000 0.00000 -0.00000 2.06300 R6 2.53745 0.00000 0.00000 0.00001 0.00001 2.53746 R7 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R8 2.78083 -0.00000 -0.00000 -0.00000 -0.00000 2.78083 R9 2.06022 -0.00000 -0.00000 -0.00000 -0.00000 2.06021 R10 2.65679 -0.00000 0.00000 -0.00000 -0.00000 2.65679 R11 2.66008 0.00000 -0.00000 0.00001 0.00000 2.66009 R12 2.63461 -0.00000 -0.00000 -0.00000 -0.00000 2.63461 R13 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R14 2.63598 -0.00000 0.00000 -0.00001 -0.00000 2.63597 R15 2.05391 0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64248 0.00000 -0.00000 0.00000 0.00000 2.64248 R17 2.05339 -0.00000 -0.00000 -0.00000 -0.00000 2.05339 R18 2.62968 -0.00001 0.00000 -0.00001 -0.00001 2.62967 R19 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R21 2.66011 -0.00000 -0.00000 -0.00001 -0.00001 2.66010 R22 2.65677 0.00000 -0.00000 0.00001 0.00001 2.65678 R23 2.62965 0.00000 0.00000 0.00001 0.00001 2.62966 R24 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R25 2.64250 -0.00000 -0.00000 0.00000 -0.00000 2.64249 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63596 -0.00000 0.00000 -0.00000 -0.00000 2.63596 R28 2.05339 0.00000 0.00000 -0.00000 -0.00000 2.05339 R29 2.63461 -0.00000 0.00000 -0.00000 -0.00000 2.63461 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 2.22692 -0.00000 -0.00001 0.00001 -0.00001 2.22692 A2 2.05390 0.00000 0.00000 -0.00001 -0.00000 2.05390 A3 2.00234 0.00000 0.00001 -0.00000 0.00001 2.00235 A4 2.16423 -0.00001 -0.00003 -0.00004 -0.00007 2.16416 A5 2.09045 0.00002 0.00001 0.00002 0.00003 2.09048 A6 2.02789 0.00000 0.00002 0.00002 0.00004 2.02792 A7 2.16429 -0.00001 -0.00003 -0.00004 -0.00007 2.16422 A8 2.02778 0.00000 0.00003 0.00004 0.00007 2.02785 A9 2.09049 0.00002 -0.00000 0.00000 0.00000 2.09049 A10 2.22692 -0.00000 -0.00002 -0.00001 -0.00003 2.22689 A11 2.05389 0.00000 0.00001 0.00001 0.00001 2.05391 A12 2.00235 0.00000 0.00001 0.00001 0.00002 2.00237 A13 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 A14 2.15528 0.00000 -0.00000 -0.00000 -0.00000 2.15527 A15 2.05680 -0.00000 -0.00000 -0.00000 -0.00001 2.05679 A16 2.11735 0.00000 0.00000 0.00000 0.00001 2.11735 A17 2.07712 0.00000 0.00000 0.00001 0.00001 2.07714 A18 2.08872 -0.00000 -0.00001 -0.00001 -0.00002 2.08870 A19 2.09541 -0.00000 -0.00000 -0.00000 -0.00000 2.09541 A20 2.09009 -0.00000 -0.00001 -0.00001 -0.00002 2.09007 A21 2.09769 0.00000 0.00001 0.00001 0.00002 2.09771 A22 2.08408 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A23 2.10050 0.00000 0.00000 0.00000 0.00000 2.10051 A24 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A25 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A26 2.09399 0.00000 0.00000 0.00000 0.00001 2.09399 A27 2.08695 -0.00000 -0.00000 -0.00001 -0.00001 2.08694 A28 2.11049 0.00000 -0.00000 0.00000 0.00000 2.11049 A29 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A30 2.08002 -0.00000 -0.00000 0.00000 0.00000 2.08002 A31 2.15531 -0.00000 -0.00001 -0.00000 -0.00001 2.15530 A32 2.07107 0.00000 0.00001 0.00001 0.00002 2.07109 A33 2.05680 -0.00000 -0.00000 -0.00000 -0.00001 2.05679 A34 2.11047 0.00000 0.00000 0.00000 0.00000 2.11047 A35 2.09268 -0.00000 -0.00001 0.00000 -0.00000 2.09267 A36 2.08004 0.00000 0.00000 -0.00001 -0.00000 2.08004 A37 2.10227 -0.00000 -0.00000 -0.00000 -0.00000 2.10226 A38 2.08697 -0.00000 -0.00001 -0.00002 -0.00003 2.08695 A39 2.09395 0.00000 0.00001 0.00002 0.00003 2.09397 A40 2.08408 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A41 2.09856 0.00000 0.00000 0.00002 0.00003 2.09859 A42 2.10054 -0.00000 -0.00000 -0.00002 -0.00002 2.10052 A43 2.09539 0.00000 0.00000 0.00000 0.00000 2.09540 A44 2.09773 -0.00000 0.00000 -0.00001 -0.00001 2.09772 A45 2.09006 0.00000 -0.00001 0.00001 0.00000 2.09006 A46 2.11737 -0.00000 -0.00000 0.00000 0.00000 2.11737 A47 2.07712 0.00000 0.00001 0.00001 0.00001 2.07714 A48 2.08869 -0.00000 -0.00001 -0.00001 -0.00001 2.08868 D1 -3.12011 -0.00021 -0.00002 -0.00006 -0.00008 -3.12019 D2 -0.01792 0.00020 -0.00002 -0.00006 -0.00008 -0.01800 D3 0.02901 -0.00021 -0.00008 -0.00006 -0.00014 0.02888 D4 3.13120 0.00020 -0.00008 -0.00006 -0.00014 3.13107 D5 0.01768 -0.00000 -0.00058 -0.00026 -0.00084 0.01684 D6 -3.12464 -0.00000 -0.00056 -0.00026 -0.00082 -3.12547 D7 -3.13125 -0.00000 -0.00052 -0.00027 -0.00079 -3.13204 D8 0.00961 -0.00000 -0.00051 -0.00026 -0.00077 0.00884 D9 -1.67552 0.00081 -0.00000 0.00000 0.00000 -1.67552 D10 1.50410 0.00041 -0.00002 0.00002 0.00001 1.50410 D11 1.50419 0.00041 0.00000 0.00000 0.00000 1.50419 D12 -1.59938 0.00001 -0.00002 0.00002 0.00001 -1.59938 D13 -3.12036 -0.00020 -0.00002 0.00001 -0.00002 -3.12038 D14 0.02868 -0.00020 -0.00005 0.00007 0.00002 0.02870 D15 -0.01808 0.00020 -0.00000 -0.00002 -0.00002 -0.01810 D16 3.13096 0.00020 -0.00003 0.00005 0.00002 3.13098 D17 -3.12642 0.00000 -0.00028 0.00055 0.00027 -3.12615 D18 0.01578 0.00000 -0.00029 0.00057 0.00028 0.01607 D19 0.00792 0.00000 -0.00026 0.00049 0.00023 0.00815 D20 -3.13307 0.00000 -0.00027 0.00051 0.00025 -3.13282 D21 -3.14145 0.00000 0.00001 -0.00001 0.00000 -3.14145 D22 0.00054 0.00000 0.00000 0.00002 0.00002 0.00056 D23 -0.00043 0.00000 0.00002 -0.00003 -0.00001 -0.00044 D24 3.14156 0.00000 0.00001 -0.00001 0.00001 3.14157 D25 3.14152 -0.00000 -0.00001 0.00002 0.00000 3.14152 D26 0.00065 0.00000 -0.00003 0.00008 0.00004 0.00069 D27 0.00053 -0.00000 -0.00002 0.00004 0.00002 0.00055 D28 -3.14034 0.00000 -0.00004 0.00010 0.00006 -3.14028 D29 0.00008 -0.00000 -0.00001 0.00001 0.00000 0.00009 D30 -3.14154 0.00000 -0.00000 0.00003 0.00002 -3.14151 D31 3.14127 -0.00000 0.00000 -0.00002 -0.00001 3.14126 D32 -0.00035 0.00000 0.00000 0.00000 0.00001 -0.00034 D33 0.00018 -0.00000 -0.00001 0.00001 -0.00000 0.00018 D34 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D35 -3.14139 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D36 -0.00011 -0.00000 0.00001 -0.00002 -0.00001 -0.00012 D37 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00007 D38 3.14108 -0.00000 0.00002 -0.00004 -0.00002 3.14106 D39 -3.14135 -0.00000 -0.00001 0.00001 -0.00000 -3.14136 D40 -0.00019 -0.00000 0.00001 -0.00004 -0.00003 -0.00022 D41 -0.00028 -0.00000 0.00001 -0.00003 -0.00002 -0.00030 D42 3.14059 -0.00000 0.00003 -0.00009 -0.00006 3.14054 D43 -3.14145 0.00000 -0.00001 0.00002 0.00001 -3.14143 D44 -0.00057 -0.00000 0.00001 -0.00004 -0.00003 -0.00060 D45 3.14145 0.00000 -0.00002 -0.00001 -0.00003 3.14142 D46 0.00076 -0.00000 -0.00007 -0.00006 -0.00012 0.00063 D47 0.00058 0.00000 -0.00004 -0.00001 -0.00005 0.00053 D48 -3.14011 -0.00000 -0.00009 -0.00006 -0.00014 -3.14025 D49 -3.14139 0.00000 0.00002 0.00002 0.00004 -3.14135 D50 0.00067 -0.00000 0.00001 -0.00001 -0.00001 0.00067 D51 -0.00048 0.00000 0.00004 0.00002 0.00006 -0.00042 D52 3.14158 -0.00000 0.00002 -0.00001 0.00001 3.14159 D53 -0.00030 -0.00000 0.00002 -0.00001 0.00001 -0.00030 D54 -3.14138 -0.00000 -0.00000 -0.00002 -0.00003 -3.14141 D55 3.14039 0.00000 0.00006 0.00004 0.00010 3.14049 D56 -0.00069 0.00000 0.00004 0.00003 0.00007 -0.00062 D57 -0.00008 0.00000 0.00001 0.00002 0.00003 -0.00006 D58 -3.14134 0.00000 -0.00001 0.00001 0.00000 -3.14134 D59 3.14099 0.00000 0.00003 0.00003 0.00006 3.14105 D60 -0.00027 0.00000 0.00002 0.00002 0.00004 -0.00023 D61 0.00018 0.00000 -0.00001 -0.00001 -0.00002 0.00016 D62 -3.14140 0.00000 -0.00001 0.00001 0.00000 -3.14139 D63 3.14144 -0.00000 0.00000 0.00000 0.00001 3.14144 D64 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00011 D65 0.00011 -0.00000 -0.00002 -0.00001 -0.00003 0.00008 D66 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D67 -3.14150 -0.00000 -0.00001 -0.00003 -0.00004 -3.14154 D68 -0.00038 -0.00000 0.00000 0.00000 0.00001 -0.00037 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-4.762660D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4715 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.484 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4716 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0902 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4059 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4077 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4077 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4059 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3916 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3949 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3942 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.5933 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.6798 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7257 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.0013 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.7738 -DE/DX = 0.0 ! ! A6 A(3,2,29) 116.1893 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0047 -DE/DX = 0.0 ! ! A8 A(2,3,30) 116.1835 -DE/DX = 0.0 ! ! A9 A(4,3,30) 119.7763 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.5928 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.6795 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7265 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.6656 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.4883 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.846 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3151 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0103 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6746 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0582 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7531 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1887 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4088 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3498 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2413 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4499 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9767 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5735 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.922 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.9016 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1764 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4904 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.6637 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8459 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9208 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.9016 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1776 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4509 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5747 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9744 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4089 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2388 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3523 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0571 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1911 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7517 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3163 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0104 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6733 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -178.7689 -DE/DX = -0.0002 ! ! D2 D(17,1,2,29) -1.0265 -DE/DX = 0.0002 ! ! D3 D(28,1,2,3) 1.6623 -DE/DX = -0.0002 ! ! D4 D(28,1,2,29) 179.4047 -DE/DX = 0.0002 ! ! D5 D(2,1,17,18) 1.0129 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) -179.0289 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) -179.4075 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) 0.5507 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -96.0001 -DE/DX = 0.0008 ! ! D10 D(1,2,3,30) 86.1783 -DE/DX = 0.0004 ! ! D11 D(29,2,3,4) 86.1837 -DE/DX = 0.0004 ! ! D12 D(29,2,3,30) -91.6379 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -178.7834 -DE/DX = -0.0002 ! ! D14 D(2,3,4,16) 1.6433 -DE/DX = -0.0002 ! ! D15 D(30,3,4,5) -1.0357 -DE/DX = 0.0002 ! ! D16 D(30,3,4,16) 179.391 -DE/DX = 0.0002 ! ! D17 D(3,4,5,6) -179.1305 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 0.9043 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 0.4535 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -179.5117 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.9919 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.0312 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.0247 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.9984 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.9957 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.0372 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.0303 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -179.9283 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0048 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.9969 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9816 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.0201 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0102 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9919 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.9881 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0064 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.0046 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.9708 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9863 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.011 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.0161 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.9427 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9916 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.0327 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.9916 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) 0.0434 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) 0.0331 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) -179.9151 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.9883 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.0387 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) -0.0277 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) 179.9992 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) -0.0174 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -179.988 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) 179.9312 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) -0.0394 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -0.0049 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -179.9857 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) 179.9656 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) -0.0152 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) 0.0103 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) -179.9887 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) 179.9911 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) -0.0078 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) 0.0064 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) 179.9793 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) -179.9946 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) -0.0217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05476622 RMS(Int)= 0.01234352 Iteration 2 RMS(Cart)= 0.00274369 RMS(Int)= 0.01231594 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.01231594 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.01231594 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.01231594 Iteration 1 RMS(Cart)= 0.02898262 RMS(Int)= 0.00626071 Iteration 2 RMS(Cart)= 0.01470492 RMS(Int)= 0.00699691 Iteration 3 RMS(Cart)= 0.00746555 RMS(Int)= 0.00783811 Iteration 4 RMS(Cart)= 0.00379077 RMS(Int)= 0.00834989 Iteration 5 RMS(Cart)= 0.00192489 RMS(Int)= 0.00862734 Iteration 6 RMS(Cart)= 0.00097743 RMS(Int)= 0.00877227 Iteration 7 RMS(Cart)= 0.00049632 RMS(Int)= 0.00884685 Iteration 8 RMS(Cart)= 0.00025202 RMS(Int)= 0.00888497 Iteration 9 RMS(Cart)= 0.00012797 RMS(Int)= 0.00890438 Iteration 10 RMS(Cart)= 0.00006498 RMS(Int)= 0.00891426 Iteration 11 RMS(Cart)= 0.00003300 RMS(Int)= 0.00891928 Iteration 12 RMS(Cart)= 0.00001676 RMS(Int)= 0.00892183 Iteration 13 RMS(Cart)= 0.00000851 RMS(Int)= 0.00892312 Iteration 14 RMS(Cart)= 0.00000432 RMS(Int)= 0.00892378 Iteration 15 RMS(Cart)= 0.00000219 RMS(Int)= 0.00892412 Iteration 16 RMS(Cart)= 0.00000111 RMS(Int)= 0.00892429 Iteration 17 RMS(Cart)= 0.00000057 RMS(Int)= 0.00892437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190425 -0.469904 -0.022335 2 6 0 0.977044 0.131429 -0.304020 3 6 0 2.242147 -0.130607 0.426389 4 6 0 2.581809 0.470379 1.578501 5 6 0 3.791478 0.245313 2.385794 6 6 0 3.949995 0.970476 3.580223 7 6 0 5.074236 0.800866 4.387229 8 6 0 6.070637 -0.102327 4.016152 9 6 0 5.929848 -0.831995 2.831174 10 6 0 4.807054 -0.661243 2.026916 11 1 0 4.719360 -1.238013 1.110330 12 1 0 6.700916 -1.537946 2.532898 13 1 0 6.948892 -0.238182 4.641501 14 1 0 5.170747 1.374741 5.305548 15 1 0 3.176655 1.676249 3.875750 16 1 0 1.892937 1.210881 1.986050 17 6 0 -1.494401 -0.245119 -0.666379 18 6 0 -1.691410 0.660864 -1.725831 19 6 0 -2.949316 0.831238 -2.296171 20 6 0 -4.045914 0.101772 -1.825231 21 6 0 -3.869059 -0.800830 -0.776285 22 6 0 -2.608045 -0.970066 -0.206063 23 1 0 -2.477300 -1.675382 0.611828 24 1 0 -4.712569 -1.374556 -0.400407 25 1 0 -5.026596 0.237340 -2.273263 26 1 0 -3.076569 1.536721 -3.113474 27 1 0 -0.853782 1.237430 -2.108499 28 1 0 -0.198824 -1.210529 0.777906 29 1 0 1.014445 0.906792 -1.071682 30 1 0 2.888349 -0.905793 0.009954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343105 0.000000 3 C 2.496774 1.484132 0.000000 4 C 3.336479 2.496807 1.343099 0.000000 5 C 4.708097 3.894755 2.526067 1.471624 0.000000 6 C 5.674170 4.962841 3.751773 2.475666 1.406289 7 C 6.983965 6.264419 4.957481 3.769664 2.441280 8 C 7.459584 6.683055 5.248289 4.294422 2.823736 9 C 6.762498 5.940362 4.458035 3.804568 2.435484 10 C 5.404705 4.553083 3.069529 2.536407 1.407846 11 H 5.096951 4.228556 2.798340 2.776133 2.165186 12 H 7.427013 6.602850 5.128217 4.680950 3.415623 13 H 8.530821 7.762587 6.319192 5.381026 3.910401 14 H 7.780182 7.113384 5.886337 4.627241 3.420958 15 H 5.580168 4.969431 4.004514 2.661827 2.155355 16 H 3.346498 2.692304 2.086643 1.090405 2.167159 17 C 1.471623 2.526090 3.894746 4.708175 6.123464 18 C 2.536432 3.069607 4.553168 5.405117 6.865872 19 C 3.804573 4.458105 5.940435 6.762887 8.228148 20 C 4.294419 5.248339 6.683075 7.459756 8.898205 21 C 3.769654 4.957504 6.264380 6.983887 8.353262 22 C 2.475642 3.751766 4.962766 5.673987 7.010618 23 H 2.661793 4.004477 4.969296 5.579725 6.792173 24 H 4.627215 5.886338 7.113303 7.779962 9.094269 25 H 5.381023 6.319242 7.762611 8.531014 9.973230 26 H 4.680973 5.128319 6.602980 7.427580 8.892680 27 H 2.776168 2.798447 4.228707 5.097609 6.539221 28 H 1.090405 2.086643 2.692236 3.346390 4.541728 29 H 2.109059 1.091737 2.197195 3.109751 4.483705 30 H 3.109645 2.197156 1.091746 2.109065 2.790216 6 7 8 9 10 6 C 0.000000 7 C 1.394254 0.000000 8 C 2.416208 1.395088 0.000000 9 C 2.780250 2.412387 1.398718 0.000000 10 C 2.410357 2.789306 2.422002 1.391638 0.000000 11 H 3.401429 3.875698 3.399932 2.142764 1.086501 12 H 3.867381 3.399216 2.158309 1.087144 2.147403 13 H 3.403020 2.158381 1.086669 2.160636 3.406245 14 H 2.151839 1.087179 2.157330 3.401242 3.876459 15 H 1.087892 2.151446 3.399732 3.868139 3.397096 16 H 2.613555 4.006799 4.826905 4.602633 3.463899 17 C 7.010902 8.353444 8.898106 8.227805 6.865517 18 C 7.750840 9.119378 9.685153 9.004360 7.619783 19 C 9.063768 10.442516 11.048825 10.387279 9.004324 20 C 9.690621 11.057148 11.683664 11.048523 9.684847 21 C 9.124379 10.450350 11.056804 10.441901 9.118791 22 C 7.817260 9.124252 9.690180 9.063084 7.750178 23 H 7.557914 8.798361 9.334407 8.735957 7.489511 24 H 9.817567 11.110152 11.721864 11.135463 9.850073 25 H 10.741507 12.112247 12.760121 12.134349 10.770313 26 H 9.721050 11.101245 11.712789 11.048312 9.664686 27 H 7.450443 8.804912 9.340979 8.642947 7.263035 28 H 5.460995 6.699111 7.142863 6.474552 5.188502 29 H 5.501066 6.803884 7.243580 6.512822 5.142365 30 H 4.170647 5.181827 5.179010 4.149151 2.794525 11 12 13 14 15 11 H 0.000000 12 H 2.457687 0.000000 13 H 4.294141 2.489394 0.000000 14 H 4.962871 4.302645 2.490839 0.000000 15 H 4.303535 4.955272 4.298976 2.472172 0.000000 16 H 3.840916 5.565228 5.891849 4.667972 2.331409 17 C 6.538605 8.892131 9.973105 9.094617 6.792743 18 C 7.262747 9.664505 10.770608 9.850843 7.490445 19 C 8.642606 11.048073 12.134640 11.136291 8.736944 20 C 9.340372 11.712229 12.760092 11.722427 9.335184 21 C 8.804054 11.100378 12.111855 11.110351 8.798832 22 C 7.449533 9.720141 10.741023 9.817616 7.558236 23 H 7.227151 9.378116 10.351662 9.477705 7.338517 24 H 9.553128 11.785526 12.755464 11.738676 9.478017 25 H 10.421565 12.797865 13.836632 12.756091 10.352495 26 H 9.290649 11.701893 12.798429 11.786619 9.379314 27 H 6.895548 9.290788 10.422171 9.554156 7.228294 28 H 4.929482 7.126964 8.183072 7.484348 5.415163 29 H 4.804972 7.162799 8.316795 7.626460 5.453834 30 H 2.161897 4.615250 6.195558 6.201089 4.657730 16 17 18 19 20 16 H 0.000000 17 C 4.541957 0.000000 18 C 5.189231 1.407855 0.000000 19 C 6.475258 2.435477 1.391634 0.000000 20 C 7.143244 2.823736 2.422014 1.398725 0.000000 21 C 6.699109 2.441289 2.789327 2.412391 1.395083 22 C 5.460835 1.406286 2.410362 2.780237 2.416197 23 H 5.414608 2.155356 3.397105 3.868127 3.399718 24 H 7.484142 3.420961 3.876479 3.401252 2.157336 25 H 8.183487 3.910402 3.406247 2.160632 1.086669 26 H 7.127924 3.415624 2.147404 1.087144 2.158305 27 H 4.930568 2.165192 1.086500 2.142773 3.399951 28 H 3.420278 2.167139 3.463902 4.602605 4.826857 29 H 3.195926 2.790247 2.794645 4.149275 5.179104 30 H 3.062044 4.483571 5.142134 6.512589 7.243417 21 22 23 24 25 21 C 0.000000 22 C 1.394256 0.000000 23 H 2.151439 1.087893 0.000000 24 H 1.087178 2.151838 2.472154 0.000000 25 H 2.158387 3.403019 4.298973 2.490866 0.000000 26 H 3.399212 3.867368 4.955261 4.302647 2.489367 27 H 3.875719 3.401432 4.303542 4.962892 4.294147 28 H 4.006742 2.613496 2.331335 4.667893 5.891802 29 H 5.181876 4.170650 4.657694 6.201117 6.195654 30 H 6.803803 5.501012 5.453871 7.626408 8.316621 26 27 28 29 30 26 H 0.000000 27 H 2.457708 0.000000 28 H 5.565216 3.840938 0.000000 29 H 4.615422 2.162079 3.062033 0.000000 30 H 7.162536 4.804663 3.195818 2.822572 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2894978 0.1470144 0.1456219 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.4197453948 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.004101 0.002973 -0.007106 Rot= 1.000000 -0.000276 -0.000002 0.000478 Ang= -0.06 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) = -618.101460658 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143993 0.000112032 0.000591683 2 6 -0.000500229 0.005143038 0.003043613 3 6 -0.002384284 -0.005147757 0.001947416 4 6 -0.000584457 -0.000107323 0.000172605 5 6 0.000360243 0.000256690 -0.000133802 6 6 -0.000052284 -0.000063188 -0.000210786 7 6 0.000029261 -0.000111053 0.000021769 8 6 -0.000081763 -0.000051970 -0.000156730 9 6 0.000006458 0.000078699 0.000190462 10 6 -0.000038159 0.000002329 0.000046817 11 1 0.000045209 0.000187472 0.000136336 12 1 -0.000055698 0.000079497 0.000061890 13 1 -0.000019867 0.000002167 -0.000046734 14 1 -0.000010125 -0.000117940 -0.000172957 15 1 0.000071805 -0.000049207 -0.000079570 16 1 0.000241512 0.000170939 -0.000384539 17 6 -0.000061431 -0.000252358 -0.000383483 18 6 -0.000019678 -0.000005777 0.000065724 19 6 -0.000174251 -0.000078118 0.000094017 20 6 0.000178321 0.000055148 -0.000009848 21 6 -0.000029890 0.000109690 -0.000015724 22 6 0.000204433 0.000060081 -0.000065724 23 1 0.000032886 0.000047641 -0.000102676 24 1 0.000153187 0.000119435 -0.000077755 25 1 0.000050246 -0.000002903 -0.000005629 26 1 -0.000024355 -0.000079082 0.000079366 27 1 -0.000138377 -0.000191624 0.000029447 28 1 0.000210837 -0.000172287 -0.000400428 29 1 0.000710177 -0.002349731 -0.002415278 30 1 0.001736279 0.002355459 -0.001819482 ------------------------------------------------------------------- Cartesian Forces: Max 0.005147757 RMS 0.001042915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003125486 RMS 0.000406753 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 24 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00046 0.00125 0.00750 0.01582 0.01635 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01894 Eigenvalues --- 0.01983 0.02092 0.02151 0.02212 0.02328 Eigenvalues --- 0.02411 0.02434 0.02493 0.02597 0.02652 Eigenvalues --- 0.02682 0.02697 0.02763 0.02814 0.02854 Eigenvalues --- 0.03220 0.11912 0.12061 0.12821 0.13691 Eigenvalues --- 0.14016 0.14622 0.15166 0.15695 0.15825 Eigenvalues --- 0.15966 0.16001 0.16006 0.16041 0.16103 Eigenvalues --- 0.16627 0.17036 0.18785 0.21362 0.21397 Eigenvalues --- 0.21755 0.22002 0.22090 0.22336 0.23495 Eigenvalues --- 0.23992 0.25537 0.32060 0.33194 0.33326 Eigenvalues --- 0.34632 0.34787 0.34802 0.34808 0.34811 Eigenvalues --- 0.34816 0.34818 0.34825 0.34828 0.34843 Eigenvalues --- 0.34882 0.35041 0.35272 0.35595 0.37043 Eigenvalues --- 0.38303 0.38420 0.39336 0.40103 0.40562 Eigenvalues --- 0.41865 0.41998 0.42990 0.43715 0.44534 Eigenvalues --- 0.49409 0.60449 0.644591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.06916212D-03 EMin= 4.59899939D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07923139 RMS(Int)= 0.00786363 Iteration 2 RMS(Cart)= 0.01632331 RMS(Int)= 0.00078127 Iteration 3 RMS(Cart)= 0.00033600 RMS(Int)= 0.00077228 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00077228 Iteration 1 RMS(Cart)= 0.00015229 RMS(Int)= 0.00003405 Iteration 2 RMS(Cart)= 0.00007749 RMS(Int)= 0.00003807 Iteration 3 RMS(Cart)= 0.00003942 RMS(Int)= 0.00004265 Iteration 4 RMS(Cart)= 0.00002006 RMS(Int)= 0.00004544 Iteration 5 RMS(Cart)= 0.00001021 RMS(Int)= 0.00004696 Iteration 6 RMS(Cart)= 0.00000519 RMS(Int)= 0.00004775 Iteration 7 RMS(Cart)= 0.00000264 RMS(Int)= 0.00004816 Iteration 8 RMS(Cart)= 0.00000134 RMS(Int)= 0.00004837 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53810 -0.00038 0.00000 -0.00145 -0.00145 2.53665 R2 2.78096 -0.00001 0.00000 -0.00074 -0.00074 2.78022 R3 2.06057 -0.00018 0.00000 -0.00089 -0.00089 2.05968 R4 2.80460 -0.00039 0.00000 -0.00296 -0.00296 2.80165 R5 2.06308 0.00005 0.00000 0.00104 0.00104 2.06412 R6 2.53809 -0.00038 0.00000 -0.00212 -0.00212 2.53597 R7 2.06310 0.00005 0.00000 0.00116 0.00116 2.06426 R8 2.78097 -0.00001 0.00000 0.00150 0.00150 2.78247 R9 2.06057 -0.00018 0.00000 -0.00075 -0.00075 2.05982 R10 2.65750 -0.00039 0.00000 -0.00053 -0.00053 2.65697 R11 2.66044 -0.00016 0.00000 -0.00140 -0.00140 2.65904 R12 2.63476 -0.00007 0.00000 -0.00015 -0.00015 2.63461 R13 2.05582 -0.00010 0.00000 -0.00035 -0.00035 2.05546 R14 2.63633 -0.00019 0.00000 0.00053 0.00053 2.63686 R15 2.05447 -0.00021 0.00000 -0.00051 -0.00051 2.05396 R16 2.64319 -0.00037 0.00000 -0.00143 -0.00143 2.64177 R17 2.05351 -0.00004 0.00000 0.00003 0.00003 2.05354 R18 2.62981 -0.00008 0.00000 0.00128 0.00128 2.63110 R19 2.05440 -0.00011 0.00000 -0.00029 -0.00029 2.05411 R20 2.05319 -0.00022 0.00000 -0.00047 -0.00047 2.05271 R21 2.66046 -0.00018 0.00000 0.00014 0.00014 2.66060 R22 2.65750 -0.00038 0.00000 -0.00229 -0.00229 2.65521 R23 2.62981 -0.00008 0.00000 -0.00114 -0.00114 2.62867 R24 2.05319 -0.00022 0.00000 -0.00059 -0.00059 2.05260 R25 2.64321 -0.00038 0.00000 -0.00027 -0.00027 2.64294 R26 2.05441 -0.00011 0.00000 -0.00017 -0.00017 2.05424 R27 2.63633 -0.00019 0.00000 -0.00055 -0.00055 2.63577 R28 2.05351 -0.00004 0.00000 -0.00009 -0.00009 2.05342 R29 2.63476 -0.00007 0.00000 0.00028 0.00028 2.63504 R30 2.05447 -0.00021 0.00000 -0.00063 -0.00063 2.05384 R31 2.05582 -0.00010 0.00000 -0.00012 -0.00012 2.05570 A1 2.22690 -0.00007 0.00000 0.00122 0.00122 2.22812 A2 2.05411 -0.00009 0.00000 -0.00179 -0.00179 2.05231 A3 2.00216 0.00016 0.00000 0.00057 0.00057 2.00273 A4 2.16360 -0.00046 0.00000 0.00858 0.00477 2.16836 A5 2.08889 0.00019 0.00000 0.00447 0.00061 2.08949 A6 2.02890 0.00038 0.00000 -0.00394 -0.00773 2.02116 A7 2.16365 -0.00048 0.00000 0.00884 0.00505 2.16870 A8 2.02883 0.00039 0.00000 -0.00561 -0.00938 2.01945 A9 2.08890 0.00019 0.00000 0.00586 0.00201 2.09091 A10 2.22687 -0.00005 0.00000 0.00027 0.00027 2.22714 A11 2.05411 -0.00010 0.00000 -0.00245 -0.00245 2.05167 A12 2.00218 0.00015 0.00000 0.00218 0.00218 2.00436 A13 2.07113 -0.00010 0.00000 -0.00006 -0.00007 2.07107 A14 2.15508 0.00015 0.00000 -0.00074 -0.00074 2.15434 A15 2.05697 -0.00005 0.00000 0.00080 0.00080 2.05777 A16 2.11738 -0.00001 0.00000 -0.00098 -0.00098 2.11640 A17 2.07731 -0.00003 0.00000 -0.00100 -0.00100 2.07631 A18 2.08849 0.00005 0.00000 0.00198 0.00198 2.09047 A19 2.09521 0.00006 0.00000 0.00046 0.00046 2.09567 A20 2.09010 -0.00002 0.00000 0.00122 0.00122 2.09132 A21 2.09788 -0.00004 0.00000 -0.00169 -0.00169 2.09619 A22 2.08425 -0.00005 0.00000 0.00022 0.00022 2.08446 A23 2.10031 0.00005 0.00000 -0.00058 -0.00058 2.09972 A24 2.09863 0.00000 0.00000 0.00037 0.00037 2.09900 A25 2.10228 -0.00001 0.00000 -0.00071 -0.00071 2.10157 A26 2.09417 -0.00003 0.00000 0.00008 0.00007 2.09424 A27 2.08674 0.00005 0.00000 0.00063 0.00063 2.08737 A28 2.11029 0.00005 0.00000 0.00020 0.00020 2.11048 A29 2.09284 -0.00004 0.00000 -0.00064 -0.00065 2.09220 A30 2.08005 -0.00001 0.00000 0.00044 0.00043 2.08049 A31 2.15511 0.00013 0.00000 0.00216 0.00216 2.15727 A32 2.07111 -0.00009 0.00000 -0.00252 -0.00252 2.06859 A33 2.05697 -0.00005 0.00000 0.00035 0.00035 2.05732 A34 2.11027 0.00006 0.00000 -0.00003 -0.00003 2.11024 A35 2.09284 -0.00005 0.00000 0.00040 0.00040 2.09324 A36 2.08007 -0.00001 0.00000 -0.00037 -0.00037 2.07970 A37 2.10229 -0.00001 0.00000 -0.00014 -0.00014 2.10215 A38 2.08675 0.00004 0.00000 0.00209 0.00209 2.08884 A39 2.09415 -0.00003 0.00000 -0.00195 -0.00195 2.09220 A40 2.08425 -0.00005 0.00000 -0.00000 -0.00000 2.08425 A41 2.09862 0.00000 0.00000 -0.00215 -0.00215 2.09647 A42 2.10032 0.00005 0.00000 0.00215 0.00215 2.10247 A43 2.09520 0.00007 0.00000 -0.00010 -0.00010 2.09510 A44 2.09789 -0.00005 0.00000 0.00091 0.00090 2.09880 A45 2.09010 -0.00002 0.00000 -0.00081 -0.00081 2.08929 A46 2.11739 -0.00001 0.00000 -0.00008 -0.00008 2.11731 A47 2.07731 -0.00003 0.00000 -0.00073 -0.00073 2.07658 A48 2.08848 0.00005 0.00000 0.00081 0.00081 2.08929 D1 3.10980 0.00121 0.00000 0.08461 0.08485 -3.08854 D2 0.03520 -0.00080 0.00000 -0.08412 -0.08435 -0.04915 D3 -0.02432 0.00083 0.00000 0.08501 0.08525 0.06092 D4 -3.09892 -0.00118 0.00000 -0.08371 -0.08395 3.10031 D5 0.01684 -0.00016 0.00000 -0.03153 -0.03153 -0.01469 D6 -3.12547 -0.00013 0.00000 -0.03295 -0.03295 3.12476 D7 -3.13204 0.00021 0.00000 -0.03193 -0.03193 3.11922 D8 0.00884 0.00024 0.00000 -0.03335 -0.03335 -0.02451 D9 -1.46608 -0.00076 0.00000 0.00000 0.00000 -1.46608 D10 1.61053 0.00118 0.00000 0.16339 0.16303 1.77356 D11 1.61062 0.00118 0.00000 0.16370 0.16348 1.77410 D12 -1.59595 0.00313 0.00000 0.32709 0.32650 -1.26945 D13 3.10961 0.00121 0.00000 0.08294 0.08324 -3.09034 D14 -0.02450 0.00083 0.00000 0.08211 0.08242 0.05792 D15 0.03510 -0.00080 0.00000 -0.08536 -0.08567 -0.05057 D16 -3.09900 -0.00118 0.00000 -0.08619 -0.08649 3.09769 D17 -3.12615 -0.00013 0.00000 -0.04501 -0.04501 3.11203 D18 0.01607 -0.00016 0.00000 -0.04569 -0.04569 -0.02962 D19 0.00815 0.00024 0.00000 -0.04422 -0.04422 -0.03608 D20 -3.13282 0.00021 0.00000 -0.04490 -0.04490 3.10546 D21 -3.14145 -0.00006 0.00000 0.00136 0.00136 -3.14009 D22 0.00056 -0.00004 0.00000 -0.00076 -0.00076 -0.00019 D23 -0.00044 -0.00004 0.00000 0.00200 0.00200 0.00156 D24 3.14157 -0.00002 0.00000 -0.00012 -0.00012 3.14145 D25 3.14152 0.00005 0.00000 -0.00253 -0.00253 3.13899 D26 0.00069 0.00007 0.00000 -0.00948 -0.00948 -0.00879 D27 0.00055 0.00002 0.00000 -0.00320 -0.00320 -0.00265 D28 -3.14028 0.00005 0.00000 -0.01015 -0.01015 3.13275 D29 0.00009 0.00003 0.00000 0.00031 0.00031 0.00039 D30 -3.14151 0.00001 0.00000 -0.00254 -0.00254 3.13913 D31 3.14126 0.00001 0.00000 0.00244 0.00244 -3.13949 D32 -0.00034 -0.00000 0.00000 -0.00041 -0.00041 -0.00075 D33 0.00018 -0.00001 0.00000 -0.00147 -0.00147 -0.00129 D34 3.14146 -0.00002 0.00000 -0.00066 -0.00066 3.14080 D35 -3.14141 0.00001 0.00000 0.00139 0.00139 -3.14002 D36 -0.00012 -0.00000 0.00000 0.00220 0.00220 0.00208 D37 -0.00007 -0.00001 0.00000 0.00027 0.00027 0.00020 D38 3.14106 -0.00001 0.00000 0.00465 0.00465 -3.13747 D39 -3.14136 0.00001 0.00000 -0.00053 -0.00053 3.14129 D40 -0.00022 -0.00000 0.00000 0.00385 0.00385 0.00362 D41 -0.00030 -0.00000 0.00000 0.00211 0.00211 0.00181 D42 3.14054 -0.00002 0.00000 0.00902 0.00902 -3.13363 D43 -3.14143 0.00000 0.00000 -0.00225 -0.00225 3.13950 D44 -0.00060 -0.00002 0.00000 0.00465 0.00466 0.00406 D45 3.14142 0.00006 0.00000 -0.00488 -0.00489 3.13653 D46 0.00063 0.00008 0.00000 -0.00551 -0.00551 -0.00488 D47 0.00053 0.00003 0.00000 -0.00347 -0.00347 -0.00294 D48 -3.14025 0.00005 0.00000 -0.00410 -0.00410 3.13884 D49 -3.14135 -0.00007 0.00000 0.00400 0.00399 -3.13735 D50 0.00067 -0.00005 0.00000 0.00484 0.00483 0.00550 D51 -0.00042 -0.00004 0.00000 0.00265 0.00265 0.00223 D52 3.14159 -0.00002 0.00000 0.00349 0.00349 -3.13811 D53 -0.00030 -0.00000 0.00000 0.00232 0.00232 0.00202 D54 -3.14141 0.00000 0.00000 0.00116 0.00116 -3.14025 D55 3.14049 -0.00002 0.00000 0.00294 0.00294 -3.13975 D56 -0.00062 -0.00002 0.00000 0.00179 0.00178 0.00116 D57 -0.00006 -0.00001 0.00000 -0.00024 -0.00024 -0.00030 D58 -3.14134 0.00001 0.00000 -0.00248 -0.00248 3.13937 D59 3.14105 -0.00001 0.00000 0.00093 0.00092 -3.14121 D60 -0.00023 -0.00000 0.00000 -0.00132 -0.00132 -0.00155 D61 0.00016 -0.00001 0.00000 -0.00058 -0.00058 -0.00042 D62 -3.14139 0.00001 0.00000 -0.00323 -0.00323 3.13856 D63 3.14144 -0.00002 0.00000 0.00166 0.00167 -3.14008 D64 -0.00011 -0.00001 0.00000 -0.00098 -0.00098 -0.00110 D65 0.00008 0.00003 0.00000 -0.00066 -0.00066 -0.00058 D66 3.14125 0.00001 0.00000 -0.00151 -0.00151 3.13974 D67 -3.14154 0.00002 0.00000 0.00197 0.00197 -3.13957 D68 -0.00037 -0.00000 0.00000 0.00112 0.00112 0.00075 Item Value Threshold Converged? Maximum Force 0.003138 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.308143 0.001800 NO RMS Displacement 0.089647 0.001200 NO Predicted change in Energy=-1.269011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259057 -0.415509 0.063409 2 6 0 0.924015 0.160663 -0.201621 3 6 0 2.181076 -0.143847 0.523001 4 6 0 2.539072 0.422750 1.685631 5 6 0 3.789987 0.221306 2.435734 6 6 0 3.986577 0.943824 3.625768 7 6 0 5.151297 0.796334 4.377698 8 6 0 6.150546 -0.080755 3.954304 9 6 0 5.971288 -0.808018 2.773942 10 6 0 4.806852 -0.660327 2.025060 11 1 0 4.684837 -1.240670 1.114976 12 1 0 6.742138 -1.496680 2.437670 13 1 0 7.060205 -0.198094 4.537087 14 1 0 5.279893 1.368292 5.292958 15 1 0 3.211629 1.630353 3.959289 16 1 0 1.833121 1.111907 2.149113 17 6 0 -1.533909 -0.217343 -0.643698 18 6 0 -1.691775 0.658206 -1.734916 19 6 0 -2.923223 0.797910 -2.366570 20 6 0 -4.032634 0.069463 -1.925429 21 6 0 -3.894850 -0.801085 -0.844409 22 6 0 -2.659270 -0.940202 -0.213261 23 1 0 -2.558331 -1.619406 0.630462 24 1 0 -4.748692 -1.371678 -0.488586 25 1 0 -4.992611 0.184236 -2.421437 26 1 0 -3.022337 1.478759 -3.208180 27 1 0 -0.844467 1.235400 -2.093701 28 1 0 -0.305412 -1.110836 0.901461 29 1 0 1.019261 0.833175 -1.057042 30 1 0 2.877115 -0.808128 0.005789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342340 0.000000 3 C 2.497854 1.482567 0.000000 4 C 3.341228 2.497762 1.341977 0.000000 5 C 4.735844 3.895268 2.525961 1.472421 0.000000 6 C 5.706453 4.964024 3.751004 2.476070 1.406010 7 C 7.025211 6.264516 4.956294 3.769684 2.440297 8 C 7.505607 6.681812 5.247334 4.294548 2.823036 9 C 6.805751 5.938626 4.457978 3.805170 2.435563 10 C 5.437964 4.550666 3.068817 2.535961 1.407105 11 H 5.121404 4.223854 2.796833 2.774332 2.163915 12 H 7.471465 6.600243 5.128295 4.681404 3.415652 13 H 8.580948 7.761243 6.318365 5.381162 3.909720 14 H 7.823688 7.114945 5.885722 4.628063 3.420399 15 H 5.604382 4.970548 4.002237 2.660857 2.154329 16 H 3.325713 2.693935 2.083802 1.090009 2.169020 17 C 1.471230 2.525809 3.894573 4.735469 6.165969 18 C 2.537621 3.072605 4.554169 5.445700 6.901805 19 C 3.804597 4.460306 5.940572 6.811589 8.274163 20 C 4.293083 5.248639 6.682103 7.506789 8.957466 21 C 3.767199 4.955764 6.262479 7.020984 8.417917 22 C 2.472421 3.748596 4.960363 5.699665 7.068181 23 H 2.656610 3.998468 4.964957 5.591716 6.851887 24 H 4.623395 5.883029 7.110032 7.814006 9.165057 25 H 5.379654 6.319383 7.761387 8.582024 10.036309 26 H 4.682655 5.133271 6.605306 7.482901 8.935475 27 H 2.778728 2.804025 4.231237 5.137323 6.559141 28 H 1.089936 2.084464 2.694610 3.325341 4.571749 29 H 2.109199 1.092286 2.191100 3.162360 4.500087 30 H 3.161178 2.190016 1.092358 2.109787 2.792436 6 7 8 9 10 6 C 0.000000 7 C 1.394175 0.000000 8 C 2.416704 1.395366 0.000000 9 C 2.780942 2.412129 1.397962 0.000000 10 C 2.410066 2.788442 2.421445 1.392317 0.000000 11 H 3.400538 3.874574 3.399336 2.143434 1.086250 12 H 3.867914 3.398882 2.157545 1.086989 2.148270 13 H 3.403185 2.158292 1.086686 2.160192 3.406103 14 H 2.152292 1.086910 2.156333 3.399970 3.875335 15 H 1.087705 2.152432 3.400757 3.868645 3.396055 16 H 2.616512 4.009548 4.829215 4.604449 3.463998 17 C 7.074773 8.422229 8.956066 8.267838 6.893748 18 C 7.814231 9.176643 9.716753 9.011224 7.622868 19 C 9.147390 10.520600 11.093186 10.397893 9.009269 20 C 9.792245 11.162543 11.759718 11.087494 9.709556 21 C 9.227355 10.566689 11.156007 10.508719 9.163694 22 C 7.902846 9.224826 9.783664 9.133859 7.799448 23 H 7.640538 8.905950 9.447745 8.832171 7.557160 24 H 9.929471 11.242366 11.840571 11.219615 9.906203 25 H 10.852257 12.227091 12.840958 12.173068 10.794169 26 H 9.803769 11.172267 11.742020 11.040852 9.657054 27 H 7.492419 8.832949 9.340280 8.621138 7.245370 28 H 5.483124 6.745161 7.215283 6.557046 5.253635 29 H 5.544900 6.827260 7.230417 6.472443 5.106441 30 H 4.171869 5.182644 5.180269 4.151696 2.796996 11 12 13 14 15 11 H 0.000000 12 H 2.459177 0.000000 13 H 4.294203 2.488984 0.000000 14 H 4.961482 4.301034 2.488859 0.000000 15 H 4.301538 4.955618 4.299838 2.474887 0.000000 16 H 3.838794 5.566547 5.894144 4.672231 2.333626 17 C 6.543159 8.923256 10.034924 9.175294 6.864518 18 C 7.238011 9.653233 10.801317 9.924687 7.577099 19 C 8.611594 11.034722 12.178725 11.237652 8.851320 20 C 9.324957 11.729671 12.840825 11.853913 9.462856 21 C 8.811552 11.153538 12.220366 11.249417 8.915686 22 C 7.469297 9.783843 10.843649 9.933675 7.647573 23 H 7.269228 9.475220 10.478458 9.597029 7.411778 24 H 9.569746 11.858237 12.887387 11.895638 9.600130 25 H 10.401421 12.811742 13.922557 12.901093 10.493544 26 H 9.245837 11.665069 12.824144 11.883122 9.500418 27 H 6.855635 9.249550 10.416626 9.596259 7.297027 28 H 4.996502 7.223350 8.264575 7.525089 5.406848 29 H 4.738664 7.098772 8.297638 7.665627 5.532228 30 H 2.164543 4.618069 6.197019 6.201960 4.657065 16 17 18 19 20 16 H 0.000000 17 C 4.572044 0.000000 18 C 5.264638 1.407930 0.000000 19 C 6.566033 2.434999 1.391031 0.000000 20 C 7.217733 2.822892 2.421267 1.398583 0.000000 21 C 6.740204 2.440303 2.788561 2.412015 1.394791 22 C 5.474808 1.405075 2.409645 2.779828 2.416004 23 H 5.389918 2.153765 3.396094 3.867656 3.399769 24 H 7.513049 3.419265 3.875372 3.400921 2.157346 25 H 8.266868 3.909506 3.404625 2.159160 1.086623 26 H 7.239519 3.415955 2.148071 1.087054 2.156911 27 H 5.018585 2.165248 1.086190 2.141747 3.398843 28 H 3.327242 2.166806 3.464390 4.601768 4.824582 29 H 3.319561 2.791616 2.799973 4.154430 5.182567 30 H 3.061093 4.497554 5.104405 6.469263 7.228029 21 22 23 24 25 21 C 0.000000 22 C 1.394403 0.000000 23 H 2.152017 1.087831 0.000000 24 H 1.086845 2.151200 2.472109 0.000000 25 H 2.159387 3.403657 4.300341 2.493246 0.000000 26 H 3.397997 3.866876 4.954705 4.301335 2.485304 27 H 3.874640 3.400412 4.302129 4.961473 4.291788 28 H 4.003507 2.610051 2.325452 4.662939 5.889710 29 H 5.183098 4.169943 4.654244 6.201113 6.198814 30 H 6.825129 5.542290 5.531045 7.662566 8.295106 26 27 28 29 30 26 H 0.000000 27 H 2.458537 0.000000 28 H 5.565683 3.842707 0.000000 29 H 4.623710 2.170238 3.060992 0.000000 30 H 7.096688 4.736458 3.319991 2.697240 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3920654 0.1452988 0.1438775 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.5478444393 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.005797 0.001521 0.010440 Rot= 1.000000 -0.000265 0.000060 0.000094 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102612269 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001594269 0.002314190 0.002686135 2 6 0.002259014 -0.004872273 -0.002142773 3 6 0.000520016 0.004757552 -0.003481121 4 6 -0.000938966 -0.002029371 0.003364114 5 6 -0.000955988 -0.000090690 -0.000116372 6 6 0.000189614 -0.000073234 -0.000097180 7 6 0.000271571 0.000119779 -0.000175680 8 6 -0.000107401 0.000284573 0.000193246 9 6 -0.000555295 -0.000103786 -0.000298223 10 6 0.000564580 -0.000374589 0.000266742 11 1 0.000107127 0.000060873 -0.000019378 12 1 0.000005180 0.000050376 -0.000060432 13 1 -0.000045814 -0.000045470 -0.000031628 14 1 -0.000174095 -0.000029193 0.000024867 15 1 0.000053078 -0.000011201 0.000155427 16 1 0.000153099 0.000204603 -0.000044146 17 6 0.000369638 0.000444058 0.000156388 18 6 0.000456018 -0.000147721 0.000002395 19 6 -0.000521434 -0.000106046 -0.000063368 20 6 0.000073971 0.000157535 -0.000114863 21 6 0.000025267 0.000030315 0.000204004 22 6 -0.000685908 -0.000170548 0.000033948 23 1 -0.000081400 -0.000039263 -0.000121746 24 1 -0.000067795 -0.000027234 -0.000120176 25 1 -0.000075148 -0.000197653 0.000119032 26 1 0.000182031 0.000056453 0.000084718 27 1 0.000090846 0.000032804 0.000099766 28 1 0.000120068 -0.000235783 -0.000111222 29 1 0.000272182 -0.000569136 -0.000199622 30 1 0.000090214 0.000610079 -0.000192852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004872273 RMS 0.001078980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003839562 RMS 0.000523063 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 24 out of 31 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-03 DEPred=-1.27D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 2.3925D+00 1.4395D+00 Trust test= 9.07D-01 RLast= 4.80D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00125 0.00860 0.01582 0.01636 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01896 Eigenvalues --- 0.01988 0.02092 0.02152 0.02211 0.02325 Eigenvalues --- 0.02411 0.02432 0.02498 0.02594 0.02651 Eigenvalues --- 0.02678 0.02694 0.02756 0.02824 0.02898 Eigenvalues --- 0.03220 0.11906 0.12075 0.12770 0.13707 Eigenvalues --- 0.14048 0.14615 0.15168 0.15696 0.15819 Eigenvalues --- 0.15966 0.16001 0.16006 0.16036 0.16102 Eigenvalues --- 0.16657 0.17039 0.18796 0.21367 0.21409 Eigenvalues --- 0.21752 0.22002 0.22089 0.22336 0.23499 Eigenvalues --- 0.24028 0.25563 0.32065 0.33194 0.33369 Eigenvalues --- 0.34620 0.34787 0.34802 0.34809 0.34811 Eigenvalues --- 0.34816 0.34818 0.34825 0.34828 0.34843 Eigenvalues --- 0.34882 0.35049 0.35278 0.35602 0.37145 Eigenvalues --- 0.38303 0.38421 0.39368 0.40107 0.40563 Eigenvalues --- 0.41866 0.42014 0.42990 0.43744 0.44548 Eigenvalues --- 0.49399 0.60627 0.644681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.47478545D-04 EMin= 4.65711326D-04 Quartic linear search produced a step of 0.08938. Iteration 1 RMS(Cart)= 0.14470567 RMS(Int)= 0.00594972 Iteration 2 RMS(Cart)= 0.01113153 RMS(Int)= 0.00009523 Iteration 3 RMS(Cart)= 0.00005941 RMS(Int)= 0.00009261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009261 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000581 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000619 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000640 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53665 0.00116 -0.00013 0.00263 0.00250 2.53915 R2 2.78022 0.00007 -0.00007 0.00022 0.00016 2.78038 R3 2.05968 0.00006 -0.00008 0.00014 0.00006 2.05974 R4 2.80165 -0.00163 -0.00026 -0.00567 -0.00593 2.79571 R5 2.06412 -0.00017 0.00009 -0.00055 -0.00046 2.06366 R6 2.53597 0.00150 -0.00019 0.00326 0.00307 2.53904 R7 2.06426 -0.00022 0.00010 -0.00071 -0.00061 2.06365 R8 2.78247 -0.00060 0.00013 -0.00275 -0.00261 2.77986 R9 2.05982 0.00001 -0.00007 0.00004 -0.00003 2.05979 R10 2.65697 0.00002 -0.00005 0.00033 0.00028 2.65726 R11 2.65904 0.00028 -0.00013 0.00113 0.00100 2.66004 R12 2.63461 -0.00019 -0.00001 -0.00044 -0.00046 2.63415 R13 2.05546 0.00000 -0.00003 0.00008 0.00005 2.05551 R14 2.63686 -0.00024 0.00005 -0.00077 -0.00072 2.63614 R15 2.05396 -0.00002 -0.00005 -0.00004 -0.00008 2.05388 R16 2.64177 0.00019 -0.00013 0.00070 0.00057 2.64234 R17 2.05354 -0.00005 0.00000 -0.00016 -0.00016 2.05338 R18 2.63110 -0.00053 0.00011 -0.00165 -0.00153 2.62956 R19 2.05411 -0.00001 -0.00003 -0.00000 -0.00003 2.05408 R20 2.05271 -0.00003 -0.00004 -0.00012 -0.00016 2.05256 R21 2.66060 -0.00019 0.00001 -0.00018 -0.00016 2.66044 R22 2.65521 0.00074 -0.00020 0.00211 0.00190 2.65711 R23 2.62867 0.00035 -0.00010 0.00089 0.00079 2.62946 R24 2.05260 0.00006 -0.00005 0.00007 0.00002 2.05262 R25 2.64294 0.00003 -0.00002 -0.00008 -0.00010 2.64284 R26 2.05424 -0.00005 -0.00002 -0.00011 -0.00013 2.05411 R27 2.63577 -0.00006 -0.00005 -0.00012 -0.00017 2.63561 R28 2.05342 -0.00001 -0.00001 -0.00004 -0.00004 2.05338 R29 2.63504 -0.00007 0.00002 -0.00035 -0.00033 2.63471 R30 2.05384 0.00003 -0.00006 0.00009 0.00004 2.05388 R31 2.05570 -0.00008 -0.00001 -0.00020 -0.00021 2.05550 A1 2.22812 -0.00026 0.00011 -0.00028 -0.00019 2.22794 A2 2.05231 0.00007 -0.00016 -0.00085 -0.00102 2.05129 A3 2.00273 0.00019 0.00005 0.00119 0.00123 2.00396 A4 2.16836 0.00005 0.00043 0.00028 0.00025 2.16861 A5 2.08949 0.00032 0.00005 0.00073 0.00032 2.08981 A6 2.02116 -0.00022 -0.00069 -0.00216 -0.00330 2.01786 A7 2.16870 -0.00002 0.00045 -0.00062 -0.00063 2.16807 A8 2.01945 -0.00004 -0.00084 -0.00007 -0.00136 2.01809 A9 2.09091 0.00020 0.00018 -0.00048 -0.00077 2.09014 A10 2.22714 -0.00003 0.00002 0.00191 0.00193 2.22907 A11 2.05167 0.00011 -0.00022 -0.00034 -0.00057 2.05110 A12 2.00436 -0.00008 0.00019 -0.00152 -0.00134 2.00302 A13 2.07107 -0.00002 -0.00001 -0.00120 -0.00120 2.06987 A14 2.15434 0.00015 -0.00007 0.00242 0.00236 2.15670 A15 2.05777 -0.00013 0.00007 -0.00123 -0.00116 2.05661 A16 2.11640 0.00011 -0.00009 0.00122 0.00112 2.11752 A17 2.07631 0.00010 -0.00009 0.00037 0.00029 2.07659 A18 2.09047 -0.00021 0.00018 -0.00160 -0.00142 2.08906 A19 2.09567 -0.00005 0.00004 -0.00047 -0.00044 2.09524 A20 2.09132 -0.00012 0.00011 -0.00083 -0.00072 2.09060 A21 2.09619 0.00017 -0.00015 0.00131 0.00116 2.09735 A22 2.08446 0.00000 0.00002 -0.00031 -0.00029 2.08417 A23 2.09972 0.00003 -0.00005 0.00066 0.00060 2.10032 A24 2.09900 -0.00004 0.00003 -0.00036 -0.00033 2.09867 A25 2.10157 0.00010 -0.00006 0.00079 0.00073 2.10230 A26 2.09424 -0.00001 0.00001 -0.00041 -0.00040 2.09384 A27 2.08737 -0.00008 0.00006 -0.00039 -0.00034 2.08703 A28 2.11048 -0.00004 0.00002 -0.00003 -0.00002 2.11046 A29 2.09220 0.00009 -0.00006 0.00106 0.00100 2.09320 A30 2.08049 -0.00005 0.00004 -0.00107 -0.00103 2.07945 A31 2.15727 -0.00051 0.00019 -0.00155 -0.00136 2.15591 A32 2.06859 0.00065 -0.00022 0.00252 0.00229 2.07088 A33 2.05732 -0.00014 0.00003 -0.00096 -0.00093 2.05639 A34 2.11024 -0.00002 -0.00000 0.00012 0.00010 2.11034 A35 2.09324 -0.00010 0.00004 -0.00061 -0.00061 2.09263 A36 2.07970 0.00012 -0.00003 0.00049 0.00043 2.08012 A37 2.10215 0.00009 -0.00001 0.00044 0.00043 2.10258 A38 2.08884 -0.00024 0.00019 -0.00169 -0.00152 2.08732 A39 2.09220 0.00016 -0.00017 0.00125 0.00106 2.09326 A40 2.08425 0.00001 -0.00000 -0.00022 -0.00022 2.08402 A41 2.09647 0.00024 -0.00019 0.00173 0.00154 2.09800 A42 2.10247 -0.00025 0.00019 -0.00152 -0.00133 2.10114 A43 2.09510 0.00002 -0.00001 0.00008 0.00007 2.09517 A44 2.09880 -0.00012 0.00008 -0.00087 -0.00078 2.09801 A45 2.08929 0.00011 -0.00007 0.00079 0.00072 2.09001 A46 2.11731 0.00004 -0.00001 0.00052 0.00050 2.11781 A47 2.07658 0.00008 -0.00007 0.00025 0.00018 2.07677 A48 2.08929 -0.00012 0.00007 -0.00076 -0.00069 2.08860 D1 -3.08854 -0.00120 0.00758 -0.00923 -0.00161 -3.09015 D2 -0.04915 0.00060 -0.00754 -0.02350 -0.03108 -0.08023 D3 0.06092 -0.00120 0.00762 -0.01960 -0.01194 0.04898 D4 3.10031 0.00060 -0.00750 -0.03387 -0.04140 3.05891 D5 -0.01469 -0.00004 -0.00282 -0.14181 -0.14463 -0.15932 D6 3.12476 -0.00006 -0.00295 -0.13888 -0.14183 2.98293 D7 3.11922 -0.00004 -0.00285 -0.13169 -0.13454 2.98467 D8 -0.02451 -0.00006 -0.00298 -0.12877 -0.13175 -0.15626 D9 -1.46608 0.00384 0.00000 0.00000 0.00000 -1.46608 D10 1.77356 0.00210 0.01457 0.01398 0.02852 1.80208 D11 1.77410 0.00207 0.01461 0.01362 0.02818 1.80228 D12 -1.26945 0.00033 0.02918 0.02760 0.05670 -1.21275 D13 -3.09034 -0.00118 0.00744 -0.00741 0.00006 -3.09028 D14 0.05792 -0.00117 0.00737 -0.01641 -0.00902 0.04890 D15 -0.05057 0.00062 -0.00766 -0.02191 -0.02959 -0.08016 D16 3.09769 0.00062 -0.00773 -0.03091 -0.03867 3.05902 D17 3.11203 -0.00008 -0.00402 -0.12190 -0.12593 2.98610 D18 -0.02962 -0.00002 -0.00408 -0.12205 -0.12613 -0.15575 D19 -0.03608 -0.00008 -0.00395 -0.11310 -0.11706 -0.15313 D20 3.10546 -0.00003 -0.00401 -0.11325 -0.11726 2.98820 D21 -3.14009 0.00008 0.00012 0.00996 0.01008 -3.13001 D22 -0.00019 0.00008 -0.00007 0.00690 0.00683 0.00664 D23 0.00156 0.00003 0.00018 0.01010 0.01028 0.01183 D24 3.14145 0.00003 -0.00001 0.00704 0.00703 -3.13471 D25 3.13899 -0.00005 -0.00023 -0.00850 -0.00873 3.13027 D26 -0.00879 0.00001 -0.00085 -0.01451 -0.01536 -0.02415 D27 -0.00265 0.00000 -0.00029 -0.00865 -0.00893 -0.01158 D28 3.13275 0.00006 -0.00091 -0.01466 -0.01556 3.11718 D29 0.00039 -0.00004 0.00003 -0.00526 -0.00523 -0.00484 D30 3.13913 0.00004 -0.00023 0.00026 0.00003 3.13915 D31 -3.13949 -0.00004 0.00022 -0.00218 -0.00196 -3.14145 D32 -0.00075 0.00004 -0.00004 0.00334 0.00330 0.00255 D33 -0.00129 0.00002 -0.00013 -0.00129 -0.00142 -0.00271 D34 3.14080 0.00004 -0.00006 0.00388 0.00383 -3.13856 D35 -3.14002 -0.00007 0.00012 -0.00682 -0.00670 3.13647 D36 0.00208 -0.00005 0.00020 -0.00164 -0.00145 0.00063 D37 0.00020 0.00001 0.00002 0.00269 0.00272 0.00292 D38 -3.13747 -0.00005 0.00042 0.00440 0.00482 -3.13265 D39 3.14129 -0.00001 -0.00005 -0.00248 -0.00252 3.13877 D40 0.00362 -0.00007 0.00034 -0.00077 -0.00043 0.00320 D41 0.00181 -0.00002 0.00019 0.00240 0.00260 0.00441 D42 -3.13363 -0.00008 0.00081 0.00836 0.00917 -3.12446 D43 3.13950 0.00004 -0.00020 0.00071 0.00051 3.14000 D44 0.00406 -0.00002 0.00042 0.00667 0.00708 0.01114 D45 3.13653 0.00002 -0.00044 -0.00531 -0.00575 3.13078 D46 -0.00488 -0.00005 -0.00049 -0.01972 -0.02021 -0.02509 D47 -0.00294 0.00004 -0.00031 -0.00822 -0.00853 -0.01147 D48 3.13884 -0.00003 -0.00037 -0.02263 -0.02298 3.11585 D49 -3.13735 0.00001 0.00036 0.00647 0.00683 -3.13053 D50 0.00550 -0.00005 0.00043 -0.00031 0.00012 0.00562 D51 0.00223 -0.00001 0.00024 0.00922 0.00946 0.01168 D52 -3.13811 -0.00007 0.00031 0.00244 0.00275 -3.13536 D53 0.00202 -0.00004 0.00021 0.00201 0.00222 0.00424 D54 -3.14025 -0.00004 0.00010 -0.00412 -0.00401 3.13893 D55 -3.13975 0.00002 0.00026 0.01630 0.01657 -3.12318 D56 0.00116 0.00002 0.00016 0.01018 0.01035 0.01151 D57 -0.00030 0.00002 -0.00002 0.00348 0.00346 0.00317 D58 3.13937 0.00005 -0.00022 -0.00015 -0.00037 3.13899 D59 -3.14121 0.00002 0.00008 0.00962 0.00971 -3.13150 D60 -0.00155 0.00005 -0.00012 0.00599 0.00587 0.00433 D61 -0.00042 -0.00000 -0.00005 -0.00252 -0.00257 -0.00299 D62 3.13856 0.00005 -0.00029 -0.00099 -0.00128 3.13728 D63 -3.14008 -0.00003 0.00015 0.00112 0.00127 -3.13881 D64 -0.00110 0.00003 -0.00009 0.00265 0.00256 0.00147 D65 -0.00058 -0.00000 -0.00006 -0.00397 -0.00403 -0.00461 D66 3.13974 0.00005 -0.00014 0.00286 0.00273 -3.14072 D67 -3.13957 -0.00006 0.00018 -0.00549 -0.00531 3.13830 D68 0.00075 -0.00000 0.00010 0.00134 0.00144 0.00219 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.428819 0.001800 NO RMS Displacement 0.149336 0.001200 NO Predicted change in Energy=-9.468025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264433 -0.418201 0.072357 2 6 0 0.922801 0.150541 -0.196786 3 6 0 2.176277 -0.156550 0.526539 4 6 0 2.538306 0.415045 1.687348 5 6 0 3.786574 0.213214 2.439041 6 6 0 4.053899 1.050189 3.536900 7 6 0 5.225454 0.918054 4.280574 8 6 0 6.158773 -0.062989 3.945225 9 6 0 5.905472 -0.910189 2.862064 10 6 0 4.735482 -0.776580 2.120740 11 1 0 4.552801 -1.456467 1.293614 12 1 0 6.622644 -1.683135 2.597997 13 1 0 7.072289 -0.172019 4.523419 14 1 0 5.407656 1.580083 5.123070 15 1 0 3.330152 1.817220 3.803375 16 1 0 1.839481 1.116745 2.142702 17 6 0 -1.539128 -0.214766 -0.633708 18 6 0 -1.735395 0.776386 -1.614076 19 6 0 -2.961625 0.912562 -2.257463 20 6 0 -4.028331 0.066742 -1.937132 21 6 0 -3.854703 -0.915204 -0.962027 22 6 0 -2.625360 -1.050031 -0.318277 23 1 0 -2.496469 -1.818475 0.440682 24 1 0 -4.676110 -1.576957 -0.700019 25 1 0 -4.984804 0.178425 -2.440507 26 1 0 -3.090270 1.686922 -3.009366 27 1 0 -0.926382 1.455704 -1.866780 28 1 0 -0.310315 -1.117678 0.907013 29 1 0 1.028333 0.796200 -1.071169 30 1 0 2.879270 -0.804789 -0.000845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343663 0.000000 3 C 2.496360 1.479428 0.000000 4 C 3.340335 2.495952 1.343600 0.000000 5 C 4.733977 3.892648 2.527340 1.471038 0.000000 6 C 5.727759 4.955154 3.747527 2.474121 1.406159 7 C 7.045107 6.256888 4.954294 3.768104 2.440986 8 C 7.508852 6.679615 5.249423 4.293520 2.823509 9 C 6.789127 5.942114 4.464251 3.804473 2.435305 10 C 5.415114 4.557084 3.078221 2.536806 1.407634 11 H 5.076930 4.240362 2.815325 2.777729 2.164935 12 H 7.443840 6.607677 5.137273 4.681182 3.415363 13 H 8.584873 7.758903 6.320302 5.380051 3.910109 14 H 7.853372 7.103407 5.880969 4.625438 3.420563 15 H 5.642574 4.957262 3.995603 2.659076 2.154660 16 H 3.326987 2.692036 2.084872 1.089993 2.166877 17 C 1.471312 2.526944 3.892788 4.733860 6.163445 18 C 2.536695 3.076751 4.555632 5.412437 6.872922 19 C 3.804449 4.462716 5.940682 6.786626 8.251329 20 C 4.294198 5.248765 6.679573 7.508587 8.957962 21 C 3.769217 4.954386 6.258123 7.046936 8.439769 22 C 2.475031 3.747743 4.956586 5.729959 7.093060 23 H 2.660529 3.996848 4.960234 5.647277 6.899118 24 H 4.626248 5.880926 7.104732 7.855914 9.201926 25 H 5.380739 6.319403 7.758651 8.584425 10.037344 26 H 4.681229 5.135738 6.605871 7.440272 8.896513 27 H 2.776679 2.812794 4.237197 5.071376 6.503525 28 H 1.089966 2.085024 2.692892 3.327581 4.571967 29 H 2.110371 1.092044 2.185905 3.167761 4.502149 30 H 3.168230 2.186051 1.092038 2.110509 2.795099 6 7 8 9 10 6 C 0.000000 7 C 1.393934 0.000000 8 C 2.415862 1.394987 0.000000 9 C 2.779714 2.411860 1.398266 0.000000 10 C 2.409803 2.788680 2.421511 1.391506 0.000000 11 H 3.400671 3.874628 3.398818 2.142002 1.086166 12 H 3.866659 3.398440 2.157562 1.086974 2.147323 13 H 3.402600 2.158248 1.086603 2.160199 3.405734 14 H 2.151600 1.086867 2.156660 3.400210 3.875521 15 H 1.087729 2.151369 3.399471 3.867441 3.396176 16 H 2.617606 4.009337 4.826711 4.599807 3.460055 17 C 7.090560 8.437595 8.958088 8.253854 6.875562 18 C 7.753931 9.122520 9.691659 9.014611 7.631042 19 C 9.100064 10.477319 11.072791 10.399874 9.014839 20 C 9.810944 11.181106 11.764185 11.075518 9.694428 21 C 9.308549 10.644009 11.183787 10.482590 9.127647 22 C 7.992860 9.309032 9.813904 9.105450 7.759225 23 H 7.792504 9.047732 9.501409 8.790943 7.497283 24 H 10.053180 11.361001 11.885499 11.184940 9.857756 25 H 10.871408 12.246197 12.845823 12.161433 10.779655 26 H 9.710724 11.085379 11.703560 11.051789 9.676219 27 H 7.359851 8.713444 9.288986 8.639077 7.275996 28 H 5.537356 6.794840 7.224417 6.519300 5.200917 29 H 5.518411 6.802339 7.226606 6.493733 5.138568 30 H 4.163693 5.177192 5.184291 4.167164 2.819121 11 12 13 14 15 11 H 0.000000 12 H 2.457039 0.000000 13 H 4.292932 2.488554 0.000000 14 H 4.961466 4.301254 2.490069 0.000000 15 H 4.302417 4.954385 4.298735 2.472621 0.000000 16 H 3.834641 5.561049 5.891604 4.672168 2.338931 17 C 6.509070 8.900255 10.037643 9.198902 6.893951 18 C 7.278853 9.677170 10.776994 9.851814 7.489450 19 C 8.642282 11.053115 12.158787 11.178673 8.782859 20 C 9.294822 11.707806 12.845991 11.881688 9.495518 21 C 8.721640 11.092262 12.249146 11.359848 9.044187 22 C 7.368133 9.717565 10.874618 10.052617 7.789561 23 H 7.109905 9.371795 10.532838 9.795415 7.646927 24 H 9.442558 11.770728 12.933794 12.064726 9.792917 25 H 10.372196 12.790027 13.928121 12.929639 10.526642 26 H 9.317353 11.710700 12.785777 11.762766 9.362276 27 H 6.963497 9.315275 10.366430 9.433638 7.099256 28 H 4.890208 7.158567 8.274992 7.599226 5.500503 29 H 4.805059 7.134858 8.292543 7.626372 5.486531 30 H 2.213824 4.640940 6.200869 6.191515 4.642232 16 17 18 19 20 16 H 0.000000 17 C 4.571255 0.000000 18 C 5.197015 1.407844 0.000000 19 C 6.515655 2.435353 1.391449 0.000000 20 C 7.223487 2.823879 2.421882 1.398529 0.000000 21 C 6.796461 2.441371 2.788926 2.411736 1.394702 22 C 5.539508 1.406081 2.409758 2.779440 2.415823 23 H 5.505711 2.154692 3.396258 3.867159 3.399212 24 H 7.601975 3.420616 3.875762 3.400411 2.156806 25 H 8.273882 3.910474 3.405761 2.160027 1.086601 26 H 7.153415 3.415583 2.147463 1.086987 2.157458 27 H 4.882708 2.164808 1.086201 2.142393 3.399448 28 H 3.337842 2.167730 3.460379 4.600569 4.828629 29 H 3.330117 2.793793 2.816617 4.164204 5.181877 30 H 3.060759 4.502320 5.137875 6.492894 7.226598 21 22 23 24 25 21 C 0.000000 22 C 1.394229 0.000000 23 H 2.151346 1.087722 0.000000 24 H 1.086865 2.151500 2.471916 0.000000 25 H 2.158485 3.402931 4.298915 2.491175 0.000000 26 H 3.398089 3.866395 4.954113 4.301264 2.487654 27 H 3.874899 3.400455 4.302302 4.961735 4.293180 28 H 4.012106 2.620181 2.342617 4.674790 5.893779 29 H 5.175408 4.162318 4.641815 6.189531 6.197947 30 H 6.803121 5.519227 5.488267 7.626851 8.292305 26 27 28 29 30 26 H 0.000000 27 H 2.457920 0.000000 28 H 5.561651 3.833505 0.000000 29 H 4.638198 2.211075 3.060737 0.000000 30 H 7.134089 4.803596 3.330999 2.671091 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4020007 0.1448012 0.1442649 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.5039890037 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001282 -0.000774 0.001785 Rot= 1.000000 0.000222 -0.000081 0.000086 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102656519 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070598 0.003009651 0.002998981 2 6 0.000521628 -0.006345709 -0.003373258 3 6 0.002629393 0.006294097 -0.002137578 4 6 -0.002191962 -0.002937260 0.002461158 5 6 0.000124183 0.000047376 0.000053746 6 6 -0.000081036 0.000061317 -0.000012277 7 6 -0.000003301 -0.000066678 0.000056420 8 6 0.000050892 -0.000077613 -0.000087559 9 6 0.000234554 0.000064351 0.000233240 10 6 -0.000229909 -0.000058146 -0.000309007 11 1 -0.000297673 0.000083080 -0.000233528 12 1 -0.000010509 -0.000025500 -0.000001719 13 1 0.000010852 -0.000007018 -0.000006014 14 1 -0.000031669 0.000040998 -0.000011490 15 1 0.000029539 0.000023728 0.000028829 16 1 -0.000107165 -0.000031437 -0.000006215 17 6 -0.000087811 0.000037399 -0.000117798 18 6 0.000360858 0.000013080 0.000201810 19 6 -0.000435476 -0.000080845 -0.000072222 20 6 0.000208164 0.000317445 -0.000237730 21 6 0.000185099 -0.000129416 0.000171481 22 6 -0.000023010 -0.000102759 0.000048447 23 1 -0.000021677 -0.000006371 0.000021078 24 1 -0.000015646 0.000006669 0.000013732 25 1 -0.000028053 -0.000036744 0.000032702 26 1 0.000057919 0.000009966 -0.000009849 27 1 0.000288162 -0.000092907 0.000078128 28 1 0.000009611 0.000003529 0.000076326 29 1 -0.000379473 0.000155044 -0.000126565 30 1 0.000304114 -0.000169328 0.000266731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006345709 RMS 0.001262151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004582116 RMS 0.000606020 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 24 out of 31 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 2 3 DE= -4.42D-05 DEPred=-9.47D-05 R= 4.67D-01 Trust test= 4.67D-01 RLast= 3.86D-01 DXMaxT set to 1.44D+00 ITU= 0 1 0 Eigenvalues --- 0.00098 0.00135 0.00788 0.01580 0.01636 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01882 Eigenvalues --- 0.01982 0.02096 0.02153 0.02208 0.02330 Eigenvalues --- 0.02413 0.02434 0.02492 0.02592 0.02649 Eigenvalues --- 0.02661 0.02684 0.02719 0.02801 0.02840 Eigenvalues --- 0.03221 0.11900 0.12079 0.12730 0.13663 Eigenvalues --- 0.13969 0.14722 0.15053 0.15695 0.15822 Eigenvalues --- 0.15964 0.16001 0.16006 0.16032 0.16101 Eigenvalues --- 0.16498 0.17015 0.19439 0.21348 0.21682 Eigenvalues --- 0.21960 0.21995 0.22139 0.22394 0.23395 Eigenvalues --- 0.23683 0.25830 0.32060 0.32352 0.33289 Eigenvalues --- 0.34661 0.34786 0.34801 0.34808 0.34811 Eigenvalues --- 0.34816 0.34818 0.34824 0.34826 0.34846 Eigenvalues --- 0.34875 0.35002 0.35216 0.35594 0.37210 Eigenvalues --- 0.38301 0.38416 0.39257 0.40110 0.41357 Eigenvalues --- 0.41874 0.41971 0.42996 0.43580 0.44592 Eigenvalues --- 0.49400 0.60548 0.644351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.47875413D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51529 0.48471 Iteration 1 RMS(Cart)= 0.07676326 RMS(Int)= 0.00164892 Iteration 2 RMS(Cart)= 0.00284835 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53915 -0.00010 -0.00121 0.00217 0.00096 2.54011 R2 2.78038 -0.00049 -0.00008 -0.00021 -0.00028 2.78009 R3 2.05974 0.00006 -0.00003 -0.00000 -0.00003 2.05970 R4 2.79571 -0.00016 0.00288 -0.00531 -0.00244 2.79328 R5 2.06366 0.00016 0.00022 -0.00018 0.00004 2.06370 R6 2.53904 -0.00003 -0.00149 0.00268 0.00119 2.54023 R7 2.06365 0.00017 0.00029 -0.00029 0.00000 2.06366 R8 2.77986 -0.00033 0.00127 -0.00184 -0.00058 2.77928 R9 2.05979 0.00005 0.00001 -0.00008 -0.00007 2.05972 R10 2.65726 -0.00003 -0.00014 0.00013 -0.00001 2.65725 R11 2.66004 -0.00024 -0.00048 0.00049 0.00000 2.66005 R12 2.63415 0.00008 0.00022 -0.00036 -0.00014 2.63401 R13 2.05551 0.00000 -0.00002 0.00002 -0.00001 2.05550 R14 2.63614 0.00019 0.00035 -0.00018 0.00017 2.63631 R15 2.05388 0.00001 0.00004 -0.00003 0.00001 2.05389 R16 2.64234 -0.00001 -0.00028 0.00017 -0.00011 2.64223 R17 2.05338 0.00001 0.00008 -0.00011 -0.00004 2.05335 R18 2.62956 0.00023 0.00074 -0.00068 0.00006 2.62963 R19 2.05408 0.00001 0.00001 -0.00000 0.00001 2.05409 R20 2.05256 0.00018 0.00008 0.00003 0.00010 2.05266 R21 2.66044 -0.00031 0.00008 -0.00048 -0.00040 2.66004 R22 2.65711 -0.00009 -0.00092 0.00125 0.00033 2.65744 R23 2.62946 0.00018 -0.00038 0.00099 0.00060 2.63006 R24 2.05262 0.00014 -0.00001 0.00010 0.00009 2.05271 R25 2.64284 -0.00016 0.00005 -0.00050 -0.00045 2.64238 R26 2.05411 0.00001 0.00006 -0.00009 -0.00002 2.05408 R27 2.63561 0.00034 0.00008 0.00038 0.00046 2.63606 R28 2.05338 0.00001 0.00002 -0.00002 0.00001 2.05338 R29 2.63471 -0.00010 0.00016 -0.00039 -0.00023 2.63448 R30 2.05388 0.00001 -0.00002 0.00005 0.00003 2.05391 R31 2.05550 0.00002 0.00010 -0.00015 -0.00005 2.05545 A1 2.22794 -0.00123 0.00009 -0.00502 -0.00493 2.22300 A2 2.05129 0.00059 0.00050 0.00135 0.00185 2.05314 A3 2.00396 0.00064 -0.00060 0.00368 0.00308 2.00704 A4 2.16861 0.00019 -0.00012 0.00096 0.00090 2.16951 A5 2.08981 -0.00019 -0.00015 -0.00245 -0.00255 2.08727 A6 2.01786 0.00026 0.00160 0.00027 0.00193 2.01979 A7 2.16807 0.00025 0.00030 0.00064 0.00100 2.16908 A8 2.01809 0.00022 0.00066 0.00143 0.00215 2.02023 A9 2.09014 -0.00023 0.00037 -0.00344 -0.00301 2.08713 A10 2.22907 -0.00140 -0.00093 -0.00444 -0.00538 2.22369 A11 2.05110 0.00062 0.00028 0.00178 0.00205 2.05315 A12 2.00302 0.00078 0.00065 0.00267 0.00332 2.00634 A13 2.06987 0.00084 0.00058 0.00192 0.00250 2.07237 A14 2.15670 -0.00113 -0.00114 -0.00199 -0.00314 2.15357 A15 2.05661 0.00029 0.00056 0.00007 0.00063 2.05724 A16 2.11752 -0.00022 -0.00054 -0.00006 -0.00060 2.11692 A17 2.07659 0.00016 -0.00014 0.00075 0.00061 2.07721 A18 2.08906 0.00006 0.00069 -0.00069 -0.00001 2.08905 A19 2.09524 0.00004 0.00021 -0.00001 0.00020 2.09544 A20 2.09060 -0.00007 0.00035 -0.00080 -0.00045 2.09015 A21 2.09735 0.00003 -0.00056 0.00080 0.00024 2.09759 A22 2.08417 0.00003 0.00014 0.00009 0.00023 2.08440 A23 2.10032 -0.00000 -0.00029 0.00022 -0.00007 2.10025 A24 2.09867 -0.00003 0.00016 -0.00031 -0.00015 2.09852 A25 2.10230 -0.00008 -0.00035 0.00012 -0.00024 2.10206 A26 2.09384 0.00006 0.00019 0.00001 0.00020 2.09404 A27 2.08703 0.00003 0.00016 -0.00011 0.00005 2.08708 A28 2.11046 -0.00007 0.00001 -0.00020 -0.00019 2.11028 A29 2.09320 -0.00032 -0.00048 -0.00105 -0.00154 2.09166 A30 2.07945 0.00038 0.00050 0.00128 0.00177 2.08123 A31 2.15591 -0.00099 0.00066 -0.00387 -0.00321 2.15270 A32 2.07088 0.00063 -0.00111 0.00361 0.00250 2.07338 A33 2.05639 0.00036 0.00045 0.00026 0.00071 2.05710 A34 2.11034 -0.00005 -0.00005 -0.00008 -0.00012 2.11022 A35 2.09263 -0.00025 0.00029 -0.00188 -0.00157 2.09106 A36 2.08012 0.00030 -0.00021 0.00194 0.00175 2.08187 A37 2.10258 -0.00015 -0.00021 -0.00013 -0.00034 2.10224 A38 2.08732 0.00001 0.00073 -0.00108 -0.00035 2.08698 A39 2.09326 0.00013 -0.00052 0.00121 0.00070 2.09396 A40 2.08402 0.00006 0.00011 0.00015 0.00025 2.08428 A41 2.09800 0.00003 -0.00074 0.00127 0.00053 2.09853 A42 2.10114 -0.00009 0.00064 -0.00142 -0.00077 2.10037 A43 2.09517 0.00005 -0.00003 0.00033 0.00030 2.09546 A44 2.09801 -0.00003 0.00038 -0.00083 -0.00045 2.09756 A45 2.09001 -0.00002 -0.00035 0.00050 0.00015 2.09016 A46 2.11781 -0.00028 -0.00024 -0.00052 -0.00076 2.11705 A47 2.07677 0.00016 -0.00009 0.00063 0.00054 2.07731 A48 2.08860 0.00012 0.00034 -0.00011 0.00023 2.08882 D1 -3.09015 -0.00116 0.00078 -0.00276 -0.00198 -3.09214 D2 -0.08023 0.00123 0.01506 -0.01427 0.00080 -0.07943 D3 0.04898 -0.00110 0.00579 -0.00047 0.00532 0.05430 D4 3.05891 0.00128 0.02007 -0.01197 0.00810 3.06701 D5 -0.15932 0.00011 0.07010 0.00079 0.07089 -0.08843 D6 2.98293 0.00009 0.06875 -0.00022 0.06853 3.05146 D7 2.98467 0.00006 0.06521 -0.00145 0.06376 3.04843 D8 -0.15626 0.00004 0.06386 -0.00246 0.06140 -0.09487 D9 -1.46608 0.00458 -0.00000 0.00000 -0.00000 -1.46608 D10 1.80208 0.00232 -0.01382 0.01273 -0.00110 1.80099 D11 1.80228 0.00232 -0.01366 0.01127 -0.00238 1.79990 D12 -1.21275 0.00006 -0.02748 0.02400 -0.00348 -1.21623 D13 -3.09028 -0.00114 -0.00003 -0.00110 -0.00113 -3.09141 D14 0.04890 -0.00108 0.00437 0.00212 0.00649 0.05539 D15 -0.08016 0.00124 0.01434 -0.01397 0.00037 -0.07979 D16 3.05902 0.00130 0.01874 -0.01076 0.00799 3.06701 D17 2.98610 0.00010 0.06104 0.00936 0.07040 3.05649 D18 -0.15575 0.00011 0.06114 0.01162 0.07275 -0.08300 D19 -0.15313 0.00004 0.05674 0.00621 0.06295 -0.09018 D20 2.98820 0.00006 0.05684 0.00847 0.06531 3.05351 D21 -3.13001 -0.00001 -0.00489 0.00171 -0.00317 -3.13318 D22 0.00664 -0.00000 -0.00331 0.00262 -0.00069 0.00595 D23 0.01183 -0.00003 -0.00498 -0.00042 -0.00540 0.00643 D24 -3.13471 -0.00002 -0.00341 0.00049 -0.00292 -3.13763 D25 3.13027 0.00001 0.00423 -0.00078 0.00345 3.13372 D26 -0.02415 0.00003 0.00745 0.00222 0.00966 -0.01449 D27 -0.01158 0.00002 0.00433 0.00146 0.00579 -0.00579 D28 3.11718 0.00004 0.00754 0.00446 0.01200 3.12918 D29 -0.00484 0.00002 0.00254 -0.00053 0.00201 -0.00283 D30 3.13915 0.00000 -0.00001 0.00187 0.00186 3.14101 D31 -3.14145 0.00001 0.00095 -0.00144 -0.00049 3.14125 D32 0.00255 -0.00001 -0.00160 0.00096 -0.00064 0.00191 D33 -0.00271 -0.00001 0.00069 0.00044 0.00113 -0.00158 D34 -3.13856 -0.00001 -0.00185 0.00100 -0.00086 -3.13942 D35 3.13647 0.00001 0.00325 -0.00197 0.00128 3.13776 D36 0.00063 0.00001 0.00070 -0.00141 -0.00071 -0.00008 D37 0.00292 0.00000 -0.00132 0.00059 -0.00072 0.00219 D38 -3.13265 0.00000 -0.00233 -0.00204 -0.00438 -3.13703 D39 3.13877 0.00000 0.00122 0.00005 0.00127 3.14004 D40 0.00320 0.00000 0.00021 -0.00259 -0.00239 0.00081 D41 0.00441 -0.00001 -0.00126 -0.00157 -0.00283 0.00158 D42 -3.12446 -0.00002 -0.00445 -0.00453 -0.00898 -3.13344 D43 3.14000 -0.00001 -0.00025 0.00106 0.00081 3.14081 D44 0.01114 -0.00002 -0.00343 -0.00190 -0.00534 0.00580 D45 3.13078 -0.00001 0.00279 0.00050 0.00329 3.13407 D46 -0.02509 0.00004 0.00980 -0.00088 0.00892 -0.01617 D47 -0.01147 0.00001 0.00413 0.00150 0.00563 -0.00583 D48 3.11585 0.00005 0.01114 0.00012 0.01126 3.12711 D49 -3.13053 -0.00000 -0.00331 -0.00000 -0.00331 -3.13384 D50 0.00562 0.00002 -0.00006 -0.00128 -0.00134 0.00428 D51 0.01168 -0.00001 -0.00458 -0.00095 -0.00554 0.00615 D52 -3.13536 0.00000 -0.00133 -0.00223 -0.00356 -3.13892 D53 0.00424 -0.00000 -0.00107 -0.00142 -0.00249 0.00175 D54 3.13893 0.00002 0.00194 -0.00141 0.00053 3.13946 D55 -3.12318 -0.00004 -0.00803 -0.00002 -0.00806 -3.13124 D56 0.01151 -0.00003 -0.00501 -0.00002 -0.00504 0.00647 D57 0.00317 -0.00001 -0.00168 0.00073 -0.00095 0.00222 D58 3.13899 -0.00000 0.00018 0.00140 0.00158 3.14057 D59 -3.13150 -0.00002 -0.00471 0.00074 -0.00398 -3.13548 D60 0.00433 -0.00002 -0.00285 0.00140 -0.00145 0.00288 D61 -0.00299 -0.00000 0.00125 -0.00018 0.00107 -0.00192 D62 3.13728 -0.00001 0.00062 0.00162 0.00224 3.13952 D63 -3.13881 -0.00000 -0.00062 -0.00085 -0.00147 -3.14028 D64 0.00147 -0.00001 -0.00124 0.00094 -0.00030 0.00116 D65 -0.00461 0.00001 0.00195 0.00031 0.00226 -0.00234 D66 -3.14072 -0.00001 -0.00132 0.00160 0.00028 -3.14044 D67 3.13830 0.00002 0.00257 -0.00147 0.00110 3.13940 D68 0.00219 -0.00000 -0.00070 -0.00019 -0.00089 0.00130 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.221574 0.001800 NO RMS Displacement 0.077490 0.001200 NO Predicted change in Energy=-4.380321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267051 -0.426129 0.079780 2 6 0 0.919023 0.145784 -0.190291 3 6 0 2.172394 -0.153716 0.533764 4 6 0 2.533253 0.422856 1.693206 5 6 0 3.784224 0.221394 2.439892 6 6 0 4.019648 0.999650 3.587134 7 6 0 5.191407 0.859737 4.328919 8 6 0 6.157724 -0.068483 3.940489 9 6 0 5.938051 -0.854600 2.805260 10 6 0 4.768011 -0.713145 2.065412 11 1 0 4.613946 -1.339215 1.191240 12 1 0 6.683044 -1.583606 2.496940 13 1 0 7.071899 -0.182690 4.516603 14 1 0 5.347893 1.474650 5.211350 15 1 0 3.270059 1.725003 3.895561 16 1 0 1.831134 1.119193 2.151626 17 6 0 -1.538899 -0.222789 -0.631118 18 6 0 -1.703815 0.713304 -1.669366 19 6 0 -2.928879 0.857578 -2.313900 20 6 0 -4.023785 0.073012 -1.938599 21 6 0 -3.879738 -0.856464 -0.908455 22 6 0 -2.652056 -0.999554 -0.263585 23 1 0 -2.546363 -1.726976 0.538144 24 1 0 -4.723164 -1.471367 -0.605406 25 1 0 -4.978912 0.189184 -2.443519 26 1 0 -3.032595 1.588637 -3.111589 27 1 0 -0.868490 1.339398 -1.969658 28 1 0 -0.314531 -1.119388 0.919498 29 1 0 1.019898 0.790563 -1.065897 30 1 0 2.879008 -0.801820 0.011070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344170 0.000000 3 C 2.496238 1.478139 0.000000 4 C 3.341500 2.496010 1.344232 0.000000 5 C 4.733100 3.890109 2.524287 1.470733 0.000000 6 C 5.719281 4.961038 3.750423 2.475687 1.406155 7 C 7.035866 6.259892 4.954264 3.768771 2.440506 8 C 7.504047 6.674821 5.243652 4.292841 2.822999 9 C 6.790811 5.929986 4.453213 3.802790 2.435207 10 C 5.420052 4.543199 3.065311 2.534399 1.407636 11 H 5.088536 4.215009 2.792643 2.772390 2.164041 12 H 7.448909 6.590595 5.122949 4.678958 3.415325 13 H 8.579326 7.753749 6.314189 5.379364 3.909580 14 H 7.840508 7.110449 5.883466 4.626641 3.420042 15 H 5.630159 4.971467 4.004513 2.662487 2.155035 16 H 3.329106 2.695189 2.086679 1.089956 2.168801 17 C 1.471163 2.524194 3.890426 4.733050 6.161496 18 C 2.534189 3.064152 4.542082 5.417010 6.873612 19 C 3.803017 4.452271 5.929156 6.788282 8.250395 20 C 4.293722 5.243399 6.675075 7.503809 8.953111 21 C 3.770054 4.954631 6.261162 7.037880 8.432646 22 C 2.476886 3.750970 4.962512 5.721862 7.086974 23 H 2.664125 4.005839 4.974116 5.635463 6.891235 24 H 4.628061 5.884027 7.112147 7.843933 9.193200 25 H 5.380268 6.313839 7.753901 8.579028 10.032013 26 H 4.678926 5.121630 6.589105 7.444714 8.897040 27 H 2.771103 2.790352 4.212302 5.082173 6.507058 28 H 1.089949 2.086611 2.695572 3.329716 4.572645 29 H 2.109301 1.092063 2.186053 3.168296 4.500667 30 H 3.169156 2.186330 1.092040 2.109255 2.786675 6 7 8 9 10 6 C 0.000000 7 C 1.393858 0.000000 8 C 2.416017 1.395077 0.000000 9 C 2.780259 2.412046 1.398206 0.000000 10 C 2.410261 2.788672 2.421323 1.391538 0.000000 11 H 3.400558 3.874775 3.399468 2.143168 1.086221 12 H 3.867223 3.398684 2.157636 1.086980 2.147387 13 H 3.402657 2.158269 1.086585 2.160039 3.405528 14 H 2.151263 1.086871 2.156890 3.400436 3.875518 15 H 1.087726 2.151294 3.399591 3.867983 3.396745 16 H 2.620032 4.012401 4.830112 4.603245 3.462678 17 C 7.084170 8.430353 8.953290 8.253040 6.876688 18 C 7.776299 9.140294 9.689451 8.993260 7.607093 19 C 9.117260 10.491239 11.069838 10.380742 8.993757 20 C 9.802510 11.172309 11.757841 11.072617 9.692565 21 C 9.276626 10.614194 11.175142 10.496698 9.145927 22 C 7.958423 9.277283 9.805781 9.122980 7.782265 23 H 7.735847 8.996341 9.491452 8.825312 7.540587 24 H 10.006003 11.317259 11.875478 11.210466 9.888912 25 H 10.862768 12.237278 12.839260 12.158094 10.777159 26 H 9.744431 11.114256 11.702129 11.020481 9.641006 27 H 7.408594 8.753543 9.288684 8.598981 7.229444 28 H 5.512868 6.771739 7.219478 6.536130 5.225933 29 H 5.540119 6.819847 7.224895 6.471526 5.110243 30 H 4.163483 5.172212 5.169922 4.143432 2.792224 11 12 13 14 15 11 H 0.000000 12 H 2.458811 0.000000 13 H 4.293847 2.488536 0.000000 14 H 4.961633 4.301579 2.490310 0.000000 15 H 4.302187 4.954948 4.298717 2.472119 0.000000 16 H 3.835381 5.564656 5.895221 4.675024 2.340688 17 C 6.513439 8.901512 10.032272 9.189322 6.885549 18 C 7.232566 9.642267 10.774144 9.881826 7.532023 19 C 8.602680 11.022370 12.155389 11.203353 8.816839 20 C 9.295196 11.707032 12.839362 11.870750 9.485075 21 C 8.762672 11.121952 12.240244 11.315267 8.992337 22 C 7.417996 9.752216 10.866129 10.004788 7.732603 23 H 7.200480 9.436069 10.522543 9.716405 7.551103 24 H 9.509312 11.821114 12.923590 11.997494 9.714273 25 H 10.371615 12.788751 13.921337 12.918682 10.516092 26 H 9.249662 11.658146 12.783885 11.811727 9.425614 27 H 6.871925 9.247709 10.365235 9.498873 7.188676 28 H 4.940855 7.188176 8.268972 7.563866 5.458644 29 H 4.748452 7.099416 8.290852 7.655282 5.527428 30 H 2.166011 4.611012 6.185748 6.190365 4.650486 16 17 18 19 20 16 H 0.000000 17 C 4.571838 0.000000 18 C 5.221168 1.407632 0.000000 19 C 6.532005 2.435363 1.391769 0.000000 20 C 7.218346 2.823414 2.421719 1.398290 0.000000 21 C 6.773579 2.440899 2.788870 2.411918 1.394945 22 C 5.515553 1.406258 2.410241 2.780173 2.416135 23 H 5.465023 2.155165 3.396757 3.867867 3.399558 24 H 7.567764 3.420402 3.875728 3.400352 2.156767 25 H 8.267829 3.910014 3.405917 2.160136 1.086604 26 H 7.181760 3.415426 2.147527 1.086974 2.157657 27 H 4.931677 2.163693 1.086249 2.143795 3.400086 28 H 3.336654 2.169649 3.462815 4.604136 4.832091 29 H 3.334450 2.786281 2.790835 4.141841 5.168678 30 H 3.061096 4.501731 5.110943 6.472298 7.226001 21 22 23 24 25 21 C 0.000000 22 C 1.394107 0.000000 23 H 2.151356 1.087697 0.000000 24 H 1.086882 2.151497 2.472147 0.000000 25 H 2.158236 3.402862 4.298754 2.490280 0.000000 26 H 3.398525 3.867127 4.954823 4.301465 2.488561 27 H 3.874994 3.400366 4.301974 4.961865 4.294544 28 H 4.015127 2.622607 2.344284 4.678170 5.897347 29 H 5.171453 4.163108 4.650717 6.189600 6.184272 30 H 6.821228 5.541408 5.528867 7.656459 8.291803 26 27 28 29 30 26 H 0.000000 27 H 2.459569 0.000000 28 H 5.565154 3.834022 0.000000 29 H 4.609174 2.164259 3.061112 0.000000 30 H 7.100165 4.748878 3.335382 2.674291 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4018950 0.1449097 0.1444556 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7588054788 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000407 -0.000474 0.000642 Rot= 1.000000 0.000062 -0.000005 -0.000067 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102676054 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598249 0.003513449 0.002669870 2 6 -0.000299771 -0.006816023 -0.003309552 3 6 0.003065786 0.006867449 -0.001344179 4 6 -0.002234749 -0.003543878 0.001719014 5 6 0.000148021 0.000215071 0.000085347 6 6 -0.000173735 -0.000071229 -0.000183543 7 6 0.000121120 -0.000124347 0.000117475 8 6 -0.000003213 0.000030137 0.000109953 9 6 0.000081099 0.000029496 -0.000107055 10 6 -0.000006620 0.000063924 0.000035378 11 1 0.000036780 -0.000096069 0.000087579 12 1 -0.000002175 -0.000025936 0.000019138 13 1 0.000020248 0.000001353 0.000004157 14 1 0.000027139 0.000033916 -0.000015446 15 1 -0.000003102 0.000015888 -0.000014417 16 1 -0.000041825 -0.000089819 0.000051957 17 6 -0.000088074 -0.000238575 -0.000020841 18 6 -0.000235033 -0.000003451 0.000062170 19 6 0.000171335 0.000036193 -0.000007378 20 6 0.000007867 0.000041849 -0.000029510 21 6 0.000060500 -0.000061353 -0.000012735 22 6 0.000236086 0.000080828 -0.000006495 23 1 0.000015295 0.000007225 0.000050094 24 1 -0.000000992 0.000012127 0.000026264 25 1 -0.000006980 0.000021377 0.000010645 26 1 0.000000388 -0.000006838 -0.000030154 27 1 -0.000155334 0.000078649 -0.000077169 28 1 -0.000074831 0.000071507 0.000045150 29 1 0.000021422 0.000106988 0.000064509 30 1 -0.000088402 -0.000149906 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.006867449 RMS 0.001319916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004584370 RMS 0.000553442 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 24 out of 31 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 2 3 4 DE= -1.95D-05 DEPred=-4.38D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.93D-01 DXMaxT set to 1.44D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00104 0.00144 0.00883 0.01586 0.01637 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01906 Eigenvalues --- 0.02000 0.02099 0.02153 0.02215 0.02331 Eigenvalues --- 0.02413 0.02434 0.02496 0.02596 0.02651 Eigenvalues --- 0.02683 0.02701 0.02766 0.02830 0.02922 Eigenvalues --- 0.03223 0.11866 0.12073 0.12778 0.13693 Eigenvalues --- 0.14002 0.14744 0.15046 0.15694 0.15837 Eigenvalues --- 0.15974 0.16001 0.16006 0.16035 0.16095 Eigenvalues --- 0.16766 0.16994 0.19865 0.21421 0.21686 Eigenvalues --- 0.21993 0.22030 0.22166 0.22371 0.23454 Eigenvalues --- 0.25076 0.25777 0.32069 0.33255 0.33404 Eigenvalues --- 0.34680 0.34786 0.34803 0.34807 0.34812 Eigenvalues --- 0.34816 0.34818 0.34825 0.34829 0.34846 Eigenvalues --- 0.34898 0.35064 0.35248 0.35599 0.37405 Eigenvalues --- 0.38305 0.38420 0.39193 0.40064 0.41318 Eigenvalues --- 0.41858 0.42097 0.43046 0.43978 0.44669 Eigenvalues --- 0.49401 0.61016 0.644361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.76039180D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50384 0.41499 0.08117 Iteration 1 RMS(Cart)= 0.02601440 RMS(Int)= 0.00018956 Iteration 2 RMS(Cart)= 0.00031293 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000171 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 2.54011 -0.00038 -0.00068 -0.00008 -0.00076 2.53936 R2 2.78009 0.00001 0.00013 -0.00035 -0.00023 2.77987 R3 2.05970 -0.00001 0.00001 0.00004 0.00005 2.05975 R4 2.79328 0.00044 0.00169 -0.00010 0.00159 2.79487 R5 2.06370 0.00001 0.00002 0.00009 0.00011 2.06381 R6 2.54023 -0.00043 -0.00084 0.00001 -0.00083 2.53940 R7 2.06366 0.00003 0.00005 0.00010 0.00015 2.06380 R8 2.77928 0.00027 0.00050 0.00009 0.00059 2.77987 R9 2.05972 -0.00001 0.00004 -0.00000 0.00003 2.05975 R10 2.65725 -0.00010 -0.00002 -0.00018 -0.00020 2.65705 R11 2.66005 0.00010 -0.00008 0.00005 -0.00003 2.66002 R12 2.63401 0.00020 0.00011 0.00027 0.00038 2.63439 R13 2.05550 0.00001 -0.00000 0.00002 0.00002 2.05552 R14 2.63631 -0.00005 -0.00003 0.00002 -0.00001 2.63630 R15 2.05389 0.00001 0.00000 0.00003 0.00003 2.05392 R16 2.64223 0.00005 0.00001 0.00005 0.00006 2.64229 R17 2.05335 0.00002 0.00003 0.00002 0.00005 2.05340 R18 2.62963 0.00008 0.00009 0.00017 0.00027 2.62989 R19 2.05409 0.00001 -0.00000 0.00003 0.00003 2.05412 R20 2.05266 -0.00002 -0.00004 0.00009 0.00005 2.05271 R21 2.66004 0.00014 0.00021 -0.00007 0.00014 2.66018 R22 2.65744 -0.00026 -0.00032 -0.00027 -0.00058 2.65686 R23 2.63006 -0.00016 -0.00036 0.00005 -0.00031 2.62975 R24 2.05271 -0.00005 -0.00005 0.00004 -0.00001 2.05271 R25 2.64238 -0.00003 0.00023 -0.00019 0.00004 2.64243 R26 2.05408 0.00002 0.00002 0.00002 0.00004 2.05413 R27 2.63606 0.00005 -0.00021 0.00033 0.00012 2.63618 R28 2.05338 0.00000 0.00000 0.00001 0.00001 2.05340 R29 2.63448 -0.00002 0.00014 -0.00010 0.00004 2.63452 R30 2.05391 0.00000 -0.00002 0.00003 0.00001 2.05392 R31 2.05545 0.00003 0.00004 0.00004 0.00008 2.05553 A1 2.22300 0.00055 0.00246 -0.00092 0.00155 2.22455 A2 2.05314 -0.00022 -0.00083 0.00055 -0.00028 2.05285 A3 2.00704 -0.00033 -0.00163 0.00037 -0.00126 2.00578 A4 2.16951 -0.00003 -0.00047 -0.00014 -0.00059 2.16891 A5 2.08727 0.00034 0.00124 -0.00069 0.00055 2.08782 A6 2.01979 -0.00007 -0.00069 0.00093 0.00025 2.02004 A7 2.16908 0.00003 -0.00045 0.00016 -0.00028 2.16880 A8 2.02023 -0.00013 -0.00095 0.00089 -0.00006 2.02017 A9 2.08713 0.00035 0.00156 -0.00088 0.00069 2.08782 A10 2.22369 0.00044 0.00251 -0.00152 0.00099 2.22468 A11 2.05315 -0.00022 -0.00097 0.00060 -0.00037 2.05278 A12 2.00634 -0.00022 -0.00154 0.00091 -0.00062 2.00571 A13 2.07237 -0.00019 -0.00114 0.00089 -0.00025 2.07212 A14 2.15357 0.00029 0.00136 -0.00101 0.00035 2.15392 A15 2.05724 -0.00010 -0.00022 0.00012 -0.00010 2.05714 A16 2.11692 0.00006 0.00021 -0.00016 0.00004 2.11697 A17 2.07721 -0.00004 -0.00033 0.00029 -0.00004 2.07717 A18 2.08905 -0.00002 0.00012 -0.00012 -0.00001 2.08905 A19 2.09544 0.00002 -0.00007 0.00014 0.00008 2.09552 A20 2.09015 -0.00000 0.00028 -0.00028 0.00000 2.09016 A21 2.09759 -0.00002 -0.00021 0.00014 -0.00007 2.09751 A22 2.08440 -0.00005 -0.00009 -0.00005 -0.00014 2.08426 A23 2.10025 0.00003 -0.00001 0.00006 0.00005 2.10030 A24 2.09852 0.00002 0.00010 -0.00001 0.00010 2.09862 A25 2.10206 0.00002 0.00006 -0.00006 -0.00000 2.10206 A26 2.09404 -0.00001 -0.00007 0.00010 0.00003 2.09407 A27 2.08708 -0.00000 0.00000 -0.00004 -0.00003 2.08705 A28 2.11028 0.00005 0.00009 0.00002 0.00012 2.11039 A29 2.09166 0.00006 0.00068 -0.00049 0.00019 2.09185 A30 2.08123 -0.00012 -0.00080 0.00047 -0.00032 2.08091 A31 2.15270 0.00046 0.00170 -0.00069 0.00102 2.15372 A32 2.07338 -0.00043 -0.00143 0.00033 -0.00110 2.07228 A33 2.05710 -0.00003 -0.00028 0.00036 0.00008 2.05718 A34 2.11022 0.00006 0.00005 0.00009 0.00014 2.11036 A35 2.09106 0.00015 0.00083 -0.00017 0.00066 2.09173 A36 2.08187 -0.00021 -0.00090 0.00009 -0.00081 2.08106 A37 2.10224 -0.00004 0.00013 -0.00031 -0.00018 2.10206 A38 2.08698 0.00003 0.00029 -0.00014 0.00015 2.08713 A39 2.09396 0.00002 -0.00043 0.00045 0.00002 2.09398 A40 2.08428 -0.00002 -0.00011 0.00010 -0.00001 2.08427 A41 2.09853 0.00000 -0.00039 0.00027 -0.00012 2.09842 A42 2.10037 0.00002 0.00049 -0.00037 0.00013 2.10049 A43 2.09546 0.00002 -0.00015 0.00019 0.00004 2.09551 A44 2.09756 0.00000 0.00029 -0.00013 0.00015 2.09772 A45 2.09016 -0.00002 -0.00013 -0.00006 -0.00020 2.08996 A46 2.11705 0.00001 0.00034 -0.00043 -0.00009 2.11696 A47 2.07731 -0.00003 -0.00028 0.00031 0.00003 2.07734 A48 2.08882 0.00002 -0.00006 0.00011 0.00006 2.08888 D1 -3.09214 -0.00110 0.00111 -0.00013 0.00099 -3.09115 D2 -0.07943 0.00123 0.00213 0.00091 0.00303 -0.07639 D3 0.05430 -0.00111 -0.00167 0.00000 -0.00166 0.05264 D4 3.06701 0.00121 -0.00066 0.00104 0.00038 3.06739 D5 -0.08843 -0.00006 -0.02343 -0.00374 -0.02718 -0.11561 D6 3.05146 -0.00004 -0.02249 -0.00354 -0.02603 3.02543 D7 3.04843 -0.00005 -0.02071 -0.00387 -0.02458 3.02385 D8 -0.09487 -0.00003 -0.01977 -0.00367 -0.02344 -0.11830 D9 -1.46608 0.00458 0.00000 0.00000 0.00000 -1.46608 D10 1.80099 0.00228 -0.00177 -0.00150 -0.00327 1.79771 D11 1.79990 0.00231 -0.00111 -0.00089 -0.00200 1.79790 D12 -1.21623 0.00001 -0.00288 -0.00239 -0.00527 -1.22149 D13 -3.09141 -0.00111 0.00056 0.00011 0.00067 -3.09074 D14 0.05539 -0.00111 -0.00249 0.00113 -0.00135 0.05404 D15 -0.07979 0.00124 0.00222 0.00179 0.00401 -0.07578 D16 3.06701 0.00124 -0.00082 0.00281 0.00199 3.06899 D17 3.05649 -0.00003 -0.02471 0.00387 -0.02084 3.03566 D18 -0.08300 -0.00006 -0.02586 0.00375 -0.02211 -0.10511 D19 -0.09018 -0.00003 -0.02173 0.00287 -0.01886 -0.10904 D20 3.05351 -0.00006 -0.02289 0.00276 -0.02013 3.03338 D21 -3.13318 -0.00002 0.00076 -0.00059 0.00017 -3.13301 D22 0.00595 -0.00003 -0.00021 -0.00048 -0.00070 0.00525 D23 0.00643 0.00001 0.00184 -0.00048 0.00137 0.00780 D24 -3.13763 -0.00000 0.00088 -0.00037 0.00050 -3.13713 D25 3.13372 0.00000 -0.00100 0.00020 -0.00081 3.13291 D26 -0.01449 -0.00003 -0.00355 0.00013 -0.00342 -0.01791 D27 -0.00579 -0.00002 -0.00215 0.00008 -0.00207 -0.00786 D28 3.12918 -0.00006 -0.00469 0.00001 -0.00468 3.12451 D29 -0.00283 0.00001 -0.00057 0.00054 -0.00004 -0.00287 D30 3.14101 -0.00002 -0.00092 -0.00026 -0.00118 3.13983 D31 3.14125 0.00002 0.00040 0.00043 0.00083 -3.14110 D32 0.00191 -0.00001 0.00005 -0.00036 -0.00031 0.00160 D33 -0.00158 -0.00001 -0.00045 -0.00019 -0.00064 -0.00221 D34 -3.13942 -0.00001 0.00012 -0.00030 -0.00018 -3.13960 D35 3.13776 0.00002 -0.00009 0.00061 0.00051 3.13827 D36 -0.00008 0.00002 0.00047 0.00050 0.00097 0.00088 D37 0.00219 -0.00001 0.00014 -0.00020 -0.00006 0.00213 D38 -3.13703 0.00003 0.00178 0.00039 0.00217 -3.13486 D39 3.14004 -0.00001 -0.00042 -0.00009 -0.00052 3.13952 D40 0.00081 0.00003 0.00122 0.00050 0.00172 0.00253 D41 0.00158 0.00003 0.00119 0.00025 0.00145 0.00302 D42 -3.13344 0.00006 0.00371 0.00033 0.00404 -3.12940 D43 3.14081 -0.00001 -0.00044 -0.00034 -0.00078 3.14003 D44 0.00580 0.00002 0.00207 -0.00026 0.00181 0.00761 D45 3.13407 -0.00001 -0.00117 -0.00055 -0.00172 3.13235 D46 -0.01617 -0.00001 -0.00278 -0.00026 -0.00305 -0.01922 D47 -0.00583 -0.00003 -0.00210 -0.00075 -0.00286 -0.00869 D48 3.12711 -0.00003 -0.00372 -0.00046 -0.00418 3.12293 D49 -3.13384 -0.00000 0.00109 0.00031 0.00140 -3.13243 D50 0.00428 0.00001 0.00065 0.00057 0.00123 0.00551 D51 0.00615 0.00002 0.00198 0.00050 0.00248 0.00863 D52 -3.13892 0.00004 0.00155 0.00076 0.00231 -3.13661 D53 0.00175 0.00003 0.00106 0.00054 0.00160 0.00334 D54 3.13946 0.00002 0.00006 0.00051 0.00057 3.14003 D55 -3.13124 0.00002 0.00265 0.00025 0.00291 -3.12833 D56 0.00647 0.00001 0.00166 0.00022 0.00188 0.00835 D57 0.00222 -0.00001 0.00019 -0.00006 0.00013 0.00235 D58 3.14057 -0.00002 -0.00075 -0.00046 -0.00121 3.13936 D59 -3.13548 0.00000 0.00118 -0.00003 0.00116 -3.13432 D60 0.00288 -0.00001 0.00024 -0.00042 -0.00018 0.00270 D61 -0.00192 0.00000 -0.00032 -0.00019 -0.00051 -0.00243 D62 3.13952 -0.00002 -0.00101 -0.00060 -0.00161 3.13791 D63 -3.14028 0.00001 0.00063 0.00021 0.00084 -3.13944 D64 0.00116 -0.00001 -0.00006 -0.00021 -0.00026 0.00090 D65 -0.00234 -0.00001 -0.00080 -0.00004 -0.00084 -0.00318 D66 -3.14044 -0.00002 -0.00036 -0.00030 -0.00066 -3.14110 D67 3.13940 0.00001 -0.00011 0.00037 0.00026 3.13966 D68 0.00130 0.00000 0.00032 0.00011 0.00044 0.00174 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.078836 0.001800 NO RMS Displacement 0.026041 0.001200 NO Predicted change in Energy=-8.824990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266844 -0.422247 0.078613 2 6 0 0.919887 0.146970 -0.192274 3 6 0 2.173138 -0.154826 0.532753 4 6 0 2.534624 0.422084 1.691324 5 6 0 3.784996 0.220290 2.439531 6 6 0 4.031513 1.017583 3.571137 7 6 0 5.203254 0.878611 4.313507 8 6 0 6.158281 -0.067780 3.941358 9 6 0 5.927029 -0.873500 2.822246 10 6 0 4.756673 -0.733476 2.082361 11 1 0 4.592033 -1.377531 1.223279 12 1 0 6.662125 -1.618134 2.527784 13 1 0 7.072336 -0.181149 4.517877 14 1 0 5.368932 1.509277 5.183068 15 1 0 3.291149 1.757735 3.866443 16 1 0 1.834079 1.121355 2.147723 17 6 0 -1.539132 -0.219649 -0.631462 18 6 0 -1.714296 0.735772 -1.650343 19 6 0 -2.939095 0.876218 -2.295867 20 6 0 -4.024288 0.069575 -1.939551 21 6 0 -3.870576 -0.877918 -0.927288 22 6 0 -2.642804 -1.017328 -0.281736 23 1 0 -2.529694 -1.758423 0.506403 24 1 0 -4.706726 -1.509144 -0.637927 25 1 0 -4.979714 0.183546 -2.444421 26 1 0 -3.050715 1.622062 -3.078696 27 1 0 -0.887921 1.381117 -1.934177 28 1 0 -0.314778 -1.115677 0.918196 29 1 0 1.021870 0.792256 -1.067450 30 1 0 2.877005 -0.807668 0.012093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343770 0.000000 3 C 2.496251 1.478980 0.000000 4 C 3.340951 2.496198 1.343795 0.000000 5 C 4.733308 3.891095 2.524798 1.471042 0.000000 6 C 5.722474 4.960186 3.749651 2.475680 1.406050 7 C 7.039072 6.259759 4.954160 3.769064 2.440620 8 C 7.505243 6.676361 5.244762 4.293426 2.823286 9 C 6.789346 5.932972 4.455331 3.803411 2.435395 10 C 5.417342 4.546435 3.067699 2.534902 1.407620 11 H 5.082472 4.220492 2.796943 2.773195 2.164165 12 H 7.445751 6.594514 5.125664 4.679575 3.415474 13 H 8.580721 7.755373 6.315383 5.379975 3.909895 14 H 7.845268 7.109443 5.882837 4.626832 3.420137 15 H 5.635539 4.968967 4.002666 2.662225 2.154925 16 H 3.328333 2.694579 2.086079 1.089974 2.168675 17 C 1.471043 2.524692 3.891085 4.733143 6.162052 18 C 2.534840 3.067829 4.546561 5.414653 6.872773 19 C 3.803300 4.455182 5.932880 6.787159 8.250311 20 C 4.293397 5.244409 6.676131 7.505121 8.954551 21 C 3.769132 4.953703 6.259477 7.040861 8.435006 22 C 2.475714 3.749182 4.959899 5.724564 7.088979 23 H 2.662491 4.002284 4.968787 5.639678 6.894027 24 H 4.626805 5.882184 7.108951 7.848069 9.196251 25 H 5.379946 6.314966 7.755085 8.580592 10.033667 26 H 4.679501 5.125720 6.594583 7.442382 8.896221 27 H 2.772937 2.797412 4.220775 5.077186 6.504844 28 H 1.089974 2.086101 2.694722 3.328893 4.572463 29 H 2.109327 1.092121 2.187014 3.168010 4.501214 30 H 3.168085 2.187101 1.092117 2.109343 2.788118 6 7 8 9 10 6 C 0.000000 7 C 1.394060 0.000000 8 C 2.416240 1.395072 0.000000 9 C 2.780290 2.411970 1.398239 0.000000 10 C 2.410086 2.788596 2.421471 1.391679 0.000000 11 H 3.400468 3.874696 3.399489 2.143118 1.086248 12 H 3.867261 3.398654 2.157695 1.086993 2.147504 13 H 3.402923 2.158316 1.086612 2.160149 3.405745 14 H 2.151459 1.086888 2.156855 3.400379 3.875459 15 H 1.087737 2.151481 3.399789 3.868024 3.396593 16 H 2.620228 4.012591 4.830103 4.602898 3.462113 17 C 7.086936 8.433188 8.954547 8.252223 6.875028 18 C 7.769015 9.134573 9.689700 8.999092 7.613489 19 C 9.112140 10.487215 11.070517 10.385795 8.999157 20 C 9.806239 11.175992 11.759620 11.072163 9.691539 21 C 9.288259 10.624769 11.177567 10.490571 9.138286 22 C 7.970697 9.288244 9.807918 9.115779 7.773145 23 H 7.755530 9.013682 9.494108 8.812626 7.524979 24 H 10.022843 11.332509 11.878373 11.200606 9.877122 25 H 10.866681 12.241141 12.841194 12.157802 10.776359 26 H 9.733634 11.105196 11.702236 11.029453 9.650926 27 H 7.391987 8.740050 9.288174 8.611062 7.243309 28 H 5.520791 6.778938 7.220671 6.530253 5.217372 29 H 5.534005 6.815139 7.225686 6.478044 5.118390 30 H 4.163078 5.172729 5.172362 4.147763 2.797260 11 12 13 14 15 11 H 0.000000 12 H 2.458639 0.000000 13 H 4.293903 2.488708 0.000000 14 H 4.961568 4.301579 2.490302 0.000000 15 H 4.302152 4.954996 4.298956 2.472330 0.000000 16 H 3.834754 5.564107 5.895209 4.675360 2.341374 17 C 6.509374 8.899282 10.033672 9.193438 6.890052 18 C 7.245243 9.652050 10.774628 9.872484 7.518898 19 C 8.612878 11.030541 12.156228 11.196363 8.807218 20 C 9.291856 11.704908 12.841196 11.875901 9.490789 21 C 8.745874 11.109601 12.242657 11.331534 9.012038 22 C 7.398493 9.738383 10.868277 10.021764 7.753720 23 H 7.167844 9.412503 10.525146 9.743580 7.585213 24 H 9.484109 11.801880 12.926414 12.021387 9.743093 25 H 10.368574 12.786762 13.923308 12.924033 10.521989 26 H 9.269096 11.673507 12.784196 11.796606 9.405988 27 H 6.899968 9.268646 10.365104 9.477332 7.159167 28 H 4.923255 7.177773 8.270460 7.575228 5.472785 29 H 4.764607 7.109724 8.291655 7.647225 5.515894 30 H 2.175555 4.616567 6.188329 6.190066 4.648529 16 17 18 19 20 16 H 0.000000 17 C 4.571730 0.000000 18 C 5.212000 1.407705 0.000000 19 C 6.526007 2.435378 1.391602 0.000000 20 C 7.220284 2.823251 2.421470 1.398312 0.000000 21 C 6.782026 2.440586 2.788610 2.411982 1.395008 22 C 5.524375 1.405948 2.410098 2.780292 2.416238 23 H 5.479924 2.154942 3.396680 3.868030 3.399718 24 H 7.580336 3.420013 3.875470 3.400476 2.156920 25 H 8.270129 3.909858 3.405652 2.160090 1.086610 26 H 7.171288 3.415514 2.147490 1.086998 2.157709 27 H 4.913112 2.164162 1.086245 2.143142 3.399554 28 H 3.336710 2.168721 3.461779 4.602704 4.830321 29 H 3.332466 2.787969 2.798135 4.147927 5.171705 30 H 3.061003 4.501355 5.121128 6.479905 7.225393 21 22 23 24 25 21 C 0.000000 22 C 1.394129 0.000000 23 H 2.151447 1.087741 0.000000 24 H 1.086887 2.151401 2.472063 0.000000 25 H 2.158376 3.403006 4.298977 2.490611 0.000000 26 H 3.398621 3.867267 4.955005 4.301648 2.488507 27 H 3.874699 3.400399 4.302158 4.961567 4.293867 28 H 4.013233 2.620919 2.342765 4.676060 5.895490 29 H 5.171571 4.161944 4.647212 6.188517 6.187534 30 H 6.813018 5.531599 5.511866 7.643793 8.291260 26 27 28 29 30 26 H 0.000000 27 H 2.458792 0.000000 28 H 5.563786 3.833863 0.000000 29 H 4.617319 2.178365 3.060985 0.000000 30 H 7.112976 4.770054 3.332172 2.677068 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4026489 0.1447032 0.1445865 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7027029697 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000251 0.000317 -0.000372 Rot= 1.000000 -0.000118 0.000002 -0.000052 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.102685606 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000836560 0.003223159 0.002836754 2 6 0.000241018 -0.006476644 -0.003168764 3 6 0.002661170 0.006469192 -0.001806522 4 6 -0.002054119 -0.003230105 0.002141912 5 6 0.000013326 0.000059397 0.000036647 6 6 -0.000034084 -0.000024529 -0.000045158 7 6 0.000044186 -0.000016160 -0.000000258 8 6 -0.000018193 0.000033210 0.000033289 9 6 -0.000026470 -0.000016570 -0.000039252 10 6 0.000033375 -0.000013088 0.000017355 11 1 0.000005042 -0.000012964 0.000015320 12 1 0.000002475 0.000003553 0.000000636 13 1 0.000000354 -0.000002857 -0.000003749 14 1 -0.000005984 0.000001146 -0.000001334 15 1 0.000004334 0.000001275 0.000005458 16 1 0.000002627 0.000002350 0.000000396 17 6 -0.000003051 0.000013102 -0.000044573 18 6 0.000026378 -0.000028928 0.000034300 19 6 -0.000028422 -0.000006565 -0.000012335 20 6 0.000010437 0.000025216 -0.000014271 21 6 0.000015866 -0.000011302 0.000014380 22 6 -0.000024731 -0.000003977 0.000006998 23 1 0.000007349 0.000003406 -0.000001256 24 1 -0.000007476 0.000005867 -0.000010865 25 1 -0.000005984 -0.000011076 0.000008944 26 1 0.000002272 -0.000001789 0.000002463 27 1 -0.000001113 0.000009755 0.000003151 28 1 -0.000000064 -0.000001394 0.000002952 29 1 -0.000010443 0.000002756 0.000001081 30 1 -0.000013516 0.000004565 -0.000013701 ------------------------------------------------------------------- Cartesian Forces: Max 0.006476644 RMS 0.001258950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004495590 RMS 0.000528920 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 24 out of 31 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 2 3 4 5 DE= -9.55D-06 DEPred=-8.82D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 2.4210D+00 2.0121D-01 Trust test= 1.08D+00 RLast= 6.71D-02 DXMaxT set to 1.44D+00 ITU= 1 0 0 1 0 Eigenvalues --- 0.00104 0.00131 0.00897 0.01583 0.01638 Eigenvalues --- 0.01754 0.01756 0.01762 0.01763 0.01911 Eigenvalues --- 0.02006 0.02097 0.02153 0.02219 0.02330 Eigenvalues --- 0.02413 0.02434 0.02496 0.02597 0.02651 Eigenvalues --- 0.02683 0.02704 0.02772 0.02833 0.02998 Eigenvalues --- 0.03231 0.11857 0.12071 0.12783 0.13704 Eigenvalues --- 0.14012 0.14753 0.15064 0.15703 0.15827 Eigenvalues --- 0.15974 0.16001 0.16006 0.16035 0.16087 Eigenvalues --- 0.16934 0.16992 0.19856 0.21487 0.21700 Eigenvalues --- 0.21994 0.22045 0.22138 0.22351 0.23459 Eigenvalues --- 0.25290 0.25954 0.32104 0.33260 0.33471 Eigenvalues --- 0.34684 0.34786 0.34803 0.34807 0.34811 Eigenvalues --- 0.34816 0.34818 0.34825 0.34830 0.34846 Eigenvalues --- 0.34910 0.35090 0.35261 0.35605 0.37510 Eigenvalues --- 0.38306 0.38424 0.39121 0.40034 0.41241 Eigenvalues --- 0.41854 0.42054 0.43026 0.44195 0.44828 Eigenvalues --- 0.49402 0.60883 0.644441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.01527692D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58564 0.12040 0.24240 0.05156 Iteration 1 RMS(Cart)= 0.00419292 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53936 -0.00005 -0.00010 0.00006 -0.00004 2.53932 R2 2.77987 0.00001 0.00017 -0.00016 0.00001 2.77988 R3 2.05975 0.00000 -0.00001 0.00002 0.00001 2.05976 R4 2.79487 0.00002 0.00036 -0.00036 0.00000 2.79487 R5 2.06381 -0.00000 -0.00003 0.00005 0.00001 2.06382 R6 2.53940 -0.00007 -0.00017 0.00010 -0.00006 2.53934 R7 2.06380 -0.00000 -0.00003 0.00004 0.00001 2.06381 R8 2.77987 0.00002 0.00006 -0.00004 0.00002 2.77989 R9 2.05975 -0.00000 0.00001 -0.00000 0.00001 2.05976 R10 2.65705 -0.00004 0.00007 -0.00013 -0.00006 2.65699 R11 2.66002 0.00003 -0.00004 0.00008 0.00004 2.66006 R12 2.63439 0.00002 -0.00009 0.00014 0.00005 2.63444 R13 2.05552 -0.00000 -0.00001 0.00001 0.00000 2.05552 R14 2.63630 -0.00003 -0.00001 -0.00004 -0.00005 2.63626 R15 2.05392 -0.00000 -0.00001 0.00001 -0.00000 2.05392 R16 2.64229 0.00002 -0.00002 0.00007 0.00005 2.64234 R17 2.05340 -0.00000 -0.00000 0.00000 -0.00000 2.05340 R18 2.62989 -0.00003 -0.00005 0.00001 -0.00004 2.62985 R19 2.05412 -0.00000 -0.00001 0.00001 -0.00000 2.05412 R20 2.05271 -0.00001 -0.00004 0.00005 0.00000 2.05271 R21 2.66018 -0.00003 0.00007 -0.00013 -0.00006 2.66012 R22 2.65686 0.00001 0.00005 -0.00004 0.00000 2.65686 R23 2.62975 0.00002 -0.00009 0.00014 0.00005 2.62980 R24 2.05271 0.00000 -0.00002 0.00004 0.00001 2.05272 R25 2.64243 -0.00001 0.00012 -0.00016 -0.00004 2.64239 R26 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.63618 0.00000 -0.00018 0.00022 0.00004 2.63623 R28 2.05340 -0.00000 -0.00000 0.00001 0.00000 2.05340 R29 2.63452 -0.00001 0.00007 -0.00009 -0.00002 2.63450 R30 2.05392 -0.00000 -0.00002 0.00002 0.00000 2.05392 R31 2.05553 -0.00000 -0.00001 0.00001 -0.00000 2.05553 A1 2.22455 -0.00000 0.00082 -0.00103 -0.00021 2.22434 A2 2.05285 0.00000 -0.00037 0.00048 0.00011 2.05296 A3 2.00578 0.00000 -0.00045 0.00054 0.00010 2.00588 A4 2.16891 0.00009 -0.00003 0.00015 0.00013 2.16904 A5 2.08782 0.00021 0.00050 -0.00067 -0.00016 2.08766 A6 2.02004 -0.00007 -0.00050 0.00053 0.00004 2.02007 A7 2.16880 0.00008 -0.00015 0.00016 0.00002 2.16882 A8 2.02017 -0.00010 -0.00054 0.00047 -0.00006 2.02011 A9 2.08782 0.00024 0.00064 -0.00063 0.00002 2.08783 A10 2.22468 0.00006 0.00107 -0.00098 0.00009 2.22477 A11 2.05278 -0.00003 -0.00042 0.00040 -0.00002 2.05276 A12 2.00571 -0.00003 -0.00065 0.00058 -0.00007 2.00565 A13 2.07212 -0.00002 -0.00057 0.00056 -0.00001 2.07211 A14 2.15392 0.00003 0.00065 -0.00064 0.00001 2.15393 A15 2.05714 -0.00001 -0.00009 0.00008 -0.00000 2.05714 A16 2.11697 0.00001 0.00010 -0.00010 0.00000 2.11697 A17 2.07717 0.00000 -0.00018 0.00022 0.00004 2.07721 A18 2.08905 -0.00001 0.00008 -0.00012 -0.00005 2.08900 A19 2.09552 0.00000 -0.00007 0.00007 0.00000 2.09552 A20 2.09016 -0.00001 0.00017 -0.00021 -0.00004 2.09012 A21 2.09751 0.00001 -0.00010 0.00014 0.00004 2.09755 A22 2.08426 -0.00000 0.00001 -0.00001 -0.00000 2.08425 A23 2.10030 0.00001 -0.00003 0.00006 0.00003 2.10033 A24 2.09862 -0.00000 0.00002 -0.00005 -0.00003 2.09859 A25 2.10206 -0.00000 0.00003 -0.00004 -0.00000 2.10206 A26 2.09407 -0.00000 -0.00005 0.00003 -0.00002 2.09405 A27 2.08705 0.00000 0.00002 0.00000 0.00002 2.08707 A28 2.11039 0.00000 0.00001 -0.00001 0.00000 2.11040 A29 2.09185 0.00001 0.00032 -0.00032 0.00001 2.09186 A30 2.08091 -0.00001 -0.00033 0.00032 -0.00001 2.08089 A31 2.15372 -0.00000 0.00059 -0.00072 -0.00013 2.15359 A32 2.07228 -0.00000 -0.00040 0.00047 0.00007 2.07235 A33 2.05718 0.00000 -0.00019 0.00026 0.00006 2.05724 A34 2.11036 0.00000 -0.00003 0.00002 -0.00000 2.11035 A35 2.09173 0.00000 0.00022 -0.00026 -0.00004 2.09168 A36 2.08106 -0.00000 -0.00020 0.00024 0.00004 2.08110 A37 2.10206 -0.00000 0.00015 -0.00019 -0.00004 2.10202 A38 2.08713 -0.00000 0.00012 -0.00012 -0.00000 2.08713 A39 2.09398 0.00000 -0.00027 0.00031 0.00004 2.09402 A40 2.08427 -0.00000 -0.00006 0.00008 0.00002 2.08429 A41 2.09842 0.00002 -0.00019 0.00026 0.00008 2.09849 A42 2.10049 -0.00002 0.00024 -0.00034 -0.00010 2.10039 A43 2.09551 0.00000 -0.00011 0.00013 0.00002 2.09553 A44 2.09772 -0.00002 0.00011 -0.00019 -0.00009 2.09763 A45 2.08996 0.00001 -0.00000 0.00007 0.00007 2.09003 A46 2.11696 -0.00000 0.00023 -0.00030 -0.00006 2.11690 A47 2.07734 -0.00001 -0.00018 0.00018 -0.00000 2.07733 A48 2.08888 0.00001 -0.00006 0.00012 0.00007 2.08895 D1 -3.09115 -0.00113 0.00026 -0.00020 0.00005 -3.09109 D2 -0.07639 0.00114 0.00011 -0.00003 0.00008 -0.07631 D3 0.05264 -0.00114 -0.00026 0.00017 -0.00008 0.05255 D4 3.06739 0.00114 -0.00040 0.00035 -0.00005 3.06733 D5 -0.11561 -0.00001 -0.00212 0.00031 -0.00181 -0.11742 D6 3.02543 -0.00000 -0.00205 0.00031 -0.00173 3.02369 D7 3.02385 -0.00000 -0.00162 -0.00006 -0.00168 3.02217 D8 -0.11830 0.00000 -0.00154 -0.00006 -0.00160 -0.11990 D9 -1.46608 0.00450 -0.00000 0.00000 0.00000 -1.46608 D10 1.79771 0.00228 0.00021 0.00003 0.00024 1.79795 D11 1.79790 0.00228 0.00007 -0.00009 -0.00001 1.79789 D12 -1.22149 0.00007 0.00028 -0.00006 0.00023 -1.22127 D13 -3.09074 -0.00114 0.00005 0.00003 0.00008 -3.09066 D14 0.05404 -0.00115 -0.00088 0.00036 -0.00052 0.05351 D15 -0.07578 0.00113 -0.00024 0.00007 -0.00017 -0.07596 D16 3.06899 0.00112 -0.00118 0.00040 -0.00078 3.06822 D17 3.03566 -0.00002 -0.00557 -0.00003 -0.00559 3.03006 D18 -0.10511 -0.00002 -0.00572 -0.00006 -0.00579 -0.11089 D19 -0.10904 -0.00001 -0.00465 -0.00035 -0.00501 -0.11405 D20 3.03338 -0.00001 -0.00481 -0.00039 -0.00520 3.02818 D21 -3.13301 0.00000 0.00034 -0.00004 0.00030 -3.13271 D22 0.00525 -0.00000 0.00014 -0.00005 0.00009 0.00534 D23 0.00780 0.00001 0.00049 -0.00001 0.00048 0.00828 D24 -3.13713 0.00000 0.00029 -0.00001 0.00027 -3.13685 D25 3.13291 0.00000 -0.00023 -0.00007 -0.00030 3.13261 D26 -0.01791 -0.00000 -0.00063 -0.00013 -0.00076 -0.01867 D27 -0.00786 -0.00000 -0.00038 -0.00010 -0.00049 -0.00835 D28 3.12451 -0.00001 -0.00079 -0.00016 -0.00095 3.12356 D29 -0.00287 -0.00000 -0.00031 0.00012 -0.00019 -0.00305 D30 3.13983 -0.00000 -0.00006 -0.00006 -0.00012 3.13972 D31 -3.14110 -0.00000 -0.00010 0.00013 0.00003 -3.14108 D32 0.00160 0.00000 0.00015 -0.00005 0.00010 0.00169 D33 -0.00221 0.00000 0.00000 -0.00012 -0.00012 -0.00233 D34 -3.13960 0.00000 0.00013 -0.00004 0.00009 -3.13951 D35 3.13827 -0.00000 -0.00024 0.00006 -0.00019 3.13808 D36 0.00088 -0.00000 -0.00012 0.00014 0.00002 0.00090 D37 0.00213 0.00000 0.00010 0.00001 0.00011 0.00224 D38 -3.13486 0.00000 0.00014 0.00019 0.00033 -3.13453 D39 3.13952 -0.00000 -0.00003 -0.00007 -0.00010 3.13942 D40 0.00253 0.00000 0.00001 0.00011 0.00012 0.00265 D41 0.00302 0.00000 0.00010 0.00010 0.00020 0.00323 D42 -3.12940 0.00001 0.00049 0.00016 0.00066 -3.12874 D43 3.14003 0.00000 0.00006 -0.00007 -0.00001 3.14002 D44 0.00761 0.00001 0.00045 -0.00001 0.00044 0.00805 D45 3.13235 0.00000 0.00004 -0.00010 -0.00006 3.13229 D46 -0.01922 -0.00000 -0.00032 0.00007 -0.00025 -0.01947 D47 -0.00869 -0.00000 -0.00003 -0.00011 -0.00014 -0.00883 D48 3.12293 -0.00001 -0.00039 0.00006 -0.00033 3.12260 D49 -3.13243 -0.00000 0.00004 0.00004 0.00008 -3.13236 D50 0.00551 -0.00000 -0.00012 0.00013 0.00001 0.00552 D51 0.00863 0.00000 0.00011 0.00004 0.00015 0.00878 D52 -3.13661 0.00000 -0.00005 0.00014 0.00009 -3.13653 D53 0.00334 0.00000 -0.00004 0.00010 0.00006 0.00340 D54 3.14003 -0.00000 -0.00018 0.00015 -0.00003 3.13999 D55 -3.12833 0.00000 0.00031 -0.00007 0.00024 -3.12809 D56 0.00835 0.00000 0.00017 -0.00001 0.00015 0.00851 D57 0.00235 -0.00000 0.00005 -0.00002 0.00002 0.00237 D58 3.13936 -0.00000 0.00006 -0.00010 -0.00004 3.13932 D59 -3.13432 0.00000 0.00019 -0.00007 0.00011 -3.13420 D60 0.00270 0.00000 0.00020 -0.00015 0.00005 0.00275 D61 -0.00243 0.00000 0.00003 -0.00004 -0.00001 -0.00244 D62 3.13791 0.00000 0.00008 -0.00011 -0.00004 3.13787 D63 -3.13944 0.00000 0.00002 0.00003 0.00005 -3.13939 D64 0.00090 0.00000 0.00007 -0.00004 0.00002 0.00092 D65 -0.00318 -0.00000 -0.00011 0.00004 -0.00007 -0.00326 D66 -3.14110 -0.00000 0.00005 -0.00006 -0.00001 -3.14111 D67 3.13966 -0.00000 -0.00016 0.00011 -0.00005 3.13961 D68 0.00174 0.00000 0.00001 0.00001 0.00001 0.00175 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012806 0.001800 NO RMS Displacement 0.004194 0.001200 NO Predicted change in Energy=-3.286994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266903 -0.422778 0.078517 2 6 0 0.919376 0.147716 -0.191554 3 6 0 2.172949 -0.154026 0.532941 4 6 0 2.534066 0.421551 1.692251 5 6 0 3.784694 0.219911 2.440097 6 6 0 4.033659 1.020533 3.568771 7 6 0 5.205937 0.882094 4.310441 8 6 0 6.158913 -0.067239 3.940627 9 6 0 5.925038 -0.876553 2.824627 10 6 0 4.754181 -0.737061 2.085473 11 1 0 4.587210 -1.384308 1.229242 12 1 0 6.658401 -1.623695 2.532205 13 1 0 7.073332 -0.180283 4.516634 14 1 0 5.373539 1.515467 5.177663 15 1 0 3.294931 1.763034 3.862276 16 1 0 1.833179 1.119977 2.149427 17 6 0 -1.539196 -0.219997 -0.631507 18 6 0 -1.715191 0.738220 -1.647573 19 6 0 -2.939856 0.878811 -2.293374 20 6 0 -4.024028 0.069528 -1.940031 21 6 0 -3.869485 -0.880736 -0.930465 22 6 0 -2.641886 -1.020279 -0.284641 23 1 0 -2.528079 -1.763508 0.501384 24 1 0 -4.704931 -1.513974 -0.643473 25 1 0 -4.979399 0.183546 -2.444995 26 1 0 -3.052144 1.626874 -3.073984 27 1 0 -0.889630 1.385739 -1.928837 28 1 0 -0.314410 -1.117512 0.917050 29 1 0 1.020693 0.794315 -1.065847 30 1 0 2.877381 -0.805367 0.011159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343748 0.000000 3 C 2.496318 1.478981 0.000000 4 C 3.341026 2.496183 1.343761 0.000000 5 C 4.733449 3.891124 2.524836 1.471054 0.000000 6 C 5.723622 4.959900 3.749413 2.475659 1.406017 7 C 7.040160 6.259543 4.953996 3.769073 2.440616 8 C 7.505559 6.676367 5.244785 4.293440 2.823290 9 C 6.788752 5.933222 4.455563 3.803424 2.435399 10 C 5.416450 4.546803 3.068069 2.534939 1.407643 11 H 5.080465 4.221228 2.797694 2.773248 2.164190 12 H 7.444637 6.594935 5.126038 4.679604 3.415489 13 H 8.581068 7.755372 6.315398 5.379989 3.909898 14 H 7.846825 7.109064 5.882553 4.626808 3.420111 15 H 5.637488 4.968506 4.002304 2.662236 2.154922 16 H 3.328529 2.694535 2.086038 1.089978 2.168645 17 C 1.471049 2.524549 3.891055 4.733170 6.162148 18 C 2.534728 3.067512 4.546249 5.413954 6.872148 19 C 3.803246 4.454865 5.932586 6.786613 8.249816 20 C 4.293354 5.244094 6.675933 7.505064 8.954566 21 C 3.769133 4.953472 6.259446 7.041310 8.435553 22 C 2.475770 3.749062 4.959987 5.725160 7.089654 23 H 2.662573 4.002235 4.969013 5.640742 6.895191 24 H 4.626886 5.882030 7.109053 7.848882 9.197200 25 H 5.379904 6.314652 7.754878 8.580537 10.033682 26 H 4.679413 5.125357 6.594172 7.441475 8.895335 27 H 2.772723 2.797026 4.220262 5.075789 6.503540 28 H 1.089977 2.086153 2.694958 3.329185 4.572858 29 H 2.109215 1.092129 2.187045 3.168021 4.501254 30 H 3.168190 2.187062 1.092120 2.109327 2.788216 6 7 8 9 10 6 C 0.000000 7 C 1.394086 0.000000 8 C 2.416243 1.395048 0.000000 9 C 2.780287 2.411968 1.398264 0.000000 10 C 2.410075 2.788589 2.421473 1.391658 0.000000 11 H 3.400452 3.874685 3.399489 2.143093 1.086250 12 H 3.867258 3.398640 2.157706 1.086993 2.147497 13 H 3.402942 2.158315 1.086611 2.160153 3.405731 14 H 2.151458 1.086888 2.156856 3.400395 3.875451 15 H 1.087737 2.151476 3.399769 3.868022 3.396603 16 H 2.620409 4.012739 4.830100 4.602753 3.461927 17 C 7.087874 8.434114 8.954810 8.251709 6.874295 18 C 7.767833 9.133491 9.689080 8.998953 7.613466 19 C 9.111243 10.486388 11.070022 10.385643 8.999086 20 C 9.807019 11.176802 11.759810 11.071627 9.690831 21 C 9.290728 10.627226 11.178465 10.489680 9.136965 22 C 7.973494 9.290970 9.808937 9.114844 7.771709 23 H 7.759907 9.017934 9.495765 8.811319 7.522915 24 H 10.026449 11.336125 11.879821 11.199565 9.875503 25 H 10.867435 12.241935 12.841381 12.157280 10.775678 26 H 9.731518 11.103168 11.701212 11.029531 9.651264 27 H 7.388900 8.737173 9.286749 8.611218 7.243864 28 H 5.523456 6.781428 7.221427 6.528983 5.215417 29 H 5.532524 6.813843 7.225536 6.479212 5.120045 30 H 4.162631 5.172381 5.172428 4.148359 2.798182 11 12 13 14 15 11 H 0.000000 12 H 2.458627 0.000000 13 H 4.293882 2.488688 0.000000 14 H 4.961555 4.301588 2.490346 0.000000 15 H 4.302164 4.954993 4.298950 2.472274 0.000000 16 H 3.834433 5.563904 5.895214 4.675551 2.341815 17 C 6.507754 8.898317 10.033971 9.194791 6.891683 18 C 7.245789 9.652266 10.774008 9.871071 7.517314 19 C 8.613203 11.030652 12.155732 11.195278 8.806046 20 C 9.290390 11.703939 12.841429 11.877144 9.492201 21 C 8.742632 11.107585 12.243641 11.335100 9.016027 22 C 7.394876 9.736225 10.869374 10.025657 7.758193 23 H 7.162466 9.409315 10.526915 9.749606 7.592071 24 H 9.479862 11.799250 12.927990 12.026583 9.748762 25 H 10.367170 12.785814 13.923540 12.925256 10.523355 26 H 9.270637 11.674341 12.783136 11.793821 9.402958 27 H 6.902348 9.269863 10.363652 9.473460 7.154711 28 H 4.918794 7.175308 8.271284 7.578797 5.477157 29 H 4.768006 7.111716 8.291464 7.645178 5.513345 30 H 2.177709 4.617516 6.188380 6.189494 4.647810 16 17 18 19 20 16 H 0.000000 17 C 4.571874 0.000000 18 C 5.210938 1.407674 0.000000 19 C 6.525220 2.435370 1.391628 0.000000 20 C 7.220386 2.823198 2.421447 1.398291 0.000000 21 C 6.782990 2.440532 2.788592 2.411998 1.395030 22 C 5.525540 1.405949 2.410118 2.780348 2.416259 23 H 5.481889 2.154938 3.396682 3.868085 3.399763 24 H 7.581878 3.420000 3.875453 3.400453 2.156889 25 H 8.270238 3.909806 3.405671 2.160119 1.086611 26 H 7.169891 3.415500 2.147509 1.086996 2.157715 27 H 4.910860 2.164114 1.086251 2.143196 3.399556 28 H 3.337252 2.168792 3.461679 4.602726 4.830448 29 H 3.332293 2.787564 2.797609 4.147278 5.170949 30 H 3.060963 4.501314 5.121110 6.479782 7.225096 21 22 23 24 25 21 C 0.000000 22 C 1.394116 0.000000 23 H 2.151475 1.087739 0.000000 24 H 1.086888 2.151430 2.472175 0.000000 25 H 2.158335 3.402983 4.298970 2.490460 0.000000 26 H 3.398651 3.867320 4.955057 4.301629 2.488601 27 H 3.874686 3.400398 4.302121 4.961554 4.293937 28 H 4.013468 2.621194 2.343164 4.676440 5.895610 29 H 5.170876 4.161433 4.646769 6.187841 6.186776 30 H 6.812674 5.531364 5.511566 7.643437 8.290937 26 27 28 29 30 26 H 0.000000 27 H 2.458856 0.000000 28 H 5.563739 3.833564 0.000000 29 H 4.616684 2.178042 3.060958 0.000000 30 H 7.112887 4.770209 3.332507 2.676978 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4032218 0.1446724 0.1446100 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7034474082 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000008 -0.000103 0.000004 Rot= 1.000000 0.000034 0.000005 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) = -618.102685916 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854429 0.003208457 0.002848044 2 6 0.000263626 -0.006451343 -0.003179191 3 6 0.002652884 0.006441713 -0.001833016 4 6 -0.002048257 -0.003198848 0.002178571 5 6 0.000013839 0.000027338 0.000020307 6 6 -0.000014654 -0.000009475 -0.000019511 7 6 0.000018035 -0.000005935 -0.000003717 8 6 -0.000009546 0.000012058 0.000012774 9 6 -0.000008843 -0.000006821 -0.000011617 10 6 0.000007583 -0.000007163 -0.000000303 11 1 -0.000005265 -0.000003773 0.000003698 12 1 0.000001012 0.000002423 0.000000502 13 1 -0.000000054 -0.000000719 -0.000002120 14 1 -0.000002964 0.000000210 -0.000000859 15 1 0.000002538 0.000000277 0.000002641 16 1 0.000000813 0.000003145 -0.000001732 17 6 0.000004670 0.000007340 -0.000025120 18 6 0.000006414 -0.000015559 0.000015927 19 6 -0.000007633 -0.000002748 -0.000005151 20 6 0.000000361 0.000006852 -0.000002576 21 6 0.000004266 -0.000004213 0.000004350 22 6 -0.000018725 -0.000000319 0.000002347 23 1 0.000004081 0.000002058 -0.000001701 24 1 -0.000003336 0.000003315 -0.000005656 25 1 -0.000002002 -0.000005037 0.000003721 26 1 0.000000163 -0.000001789 0.000001355 27 1 -0.000007990 0.000006412 -0.000001407 28 1 0.000001396 -0.000003846 -0.000001767 29 1 0.000002659 -0.000005629 0.000004380 30 1 -0.000000645 0.000001620 -0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451343 RMS 0.001256119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004496764 RMS 0.000528938 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 24 out of 31 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 2 3 4 5 6 DE= -3.10D-07 DEPred=-3.29D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.15D-02 DXMaxT set to 1.44D+00 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00080 0.00159 0.00895 0.01584 0.01638 Eigenvalues --- 0.01754 0.01757 0.01762 0.01763 0.01911 Eigenvalues --- 0.02006 0.02093 0.02152 0.02219 0.02325 Eigenvalues --- 0.02416 0.02437 0.02503 0.02598 0.02652 Eigenvalues --- 0.02683 0.02703 0.02772 0.02843 0.02998 Eigenvalues --- 0.03233 0.11788 0.12068 0.12776 0.13699 Eigenvalues --- 0.13951 0.14760 0.15091 0.15740 0.15897 Eigenvalues --- 0.15974 0.16001 0.16007 0.16035 0.16104 Eigenvalues --- 0.16904 0.17568 0.19754 0.21673 0.21740 Eigenvalues --- 0.21995 0.22043 0.22303 0.22537 0.23505 Eigenvalues --- 0.24923 0.27403 0.32091 0.33236 0.33906 Eigenvalues --- 0.34690 0.34786 0.34803 0.34806 0.34812 Eigenvalues --- 0.34816 0.34820 0.34825 0.34832 0.34845 Eigenvalues --- 0.34911 0.35095 0.35242 0.36121 0.37183 Eigenvalues --- 0.38305 0.38429 0.39166 0.40249 0.41250 Eigenvalues --- 0.41853 0.42161 0.44153 0.44257 0.44937 Eigenvalues --- 0.49401 0.60778 0.644541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.03472141D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68444 -0.62089 -0.06133 0.01337 -0.01560 Iteration 1 RMS(Cart)= 0.00671718 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53932 -0.00002 -0.00004 -0.00001 -0.00005 2.53927 R2 2.77988 0.00002 -0.00001 0.00005 0.00005 2.77993 R3 2.05976 0.00000 0.00001 0.00000 0.00001 2.05977 R4 2.79487 0.00002 0.00000 -0.00000 0.00000 2.79487 R5 2.06382 -0.00001 0.00001 -0.00001 -0.00000 2.06382 R6 2.53934 -0.00004 -0.00005 -0.00003 -0.00008 2.53926 R7 2.06381 0.00000 0.00000 0.00000 0.00001 2.06382 R8 2.77989 0.00000 0.00001 0.00002 0.00003 2.77992 R9 2.05976 0.00000 0.00001 -0.00000 0.00000 2.05976 R10 2.65699 -0.00002 -0.00005 -0.00003 -0.00008 2.65691 R11 2.66006 0.00000 0.00004 -0.00003 0.00002 2.66008 R12 2.63444 0.00001 0.00005 -0.00002 0.00003 2.63448 R13 2.05552 -0.00000 0.00000 -0.00000 -0.00000 2.05552 R14 2.63626 -0.00001 -0.00004 0.00001 -0.00003 2.63623 R15 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R16 2.64234 0.00001 0.00004 -0.00001 0.00003 2.64237 R17 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R18 2.62985 -0.00001 -0.00003 0.00001 -0.00003 2.62983 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05271 0.00000 0.00000 0.00000 0.00000 2.05272 R21 2.66012 -0.00001 -0.00004 -0.00002 -0.00006 2.66006 R22 2.65686 0.00001 -0.00001 0.00004 0.00003 2.65689 R23 2.62980 0.00001 0.00003 0.00002 0.00005 2.62985 R24 2.05272 -0.00000 0.00001 0.00000 0.00001 2.05273 R25 2.64239 -0.00000 -0.00003 -0.00000 -0.00003 2.64236 R26 2.05412 -0.00000 -0.00000 -0.00001 -0.00001 2.05412 R27 2.63623 -0.00001 0.00003 -0.00002 0.00002 2.63624 R28 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R29 2.63450 -0.00000 -0.00002 0.00000 -0.00002 2.63448 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 2.22434 0.00003 -0.00006 0.00000 -0.00005 2.22429 A2 2.05296 -0.00002 0.00005 -0.00002 0.00003 2.05299 A3 2.00588 -0.00001 0.00001 0.00001 0.00003 2.00590 A4 2.16904 0.00007 0.00006 0.00002 0.00008 2.16912 A5 2.08766 0.00023 -0.00008 -0.00002 -0.00010 2.08756 A6 2.02007 -0.00008 -0.00001 -0.00000 -0.00001 2.02006 A7 2.16882 0.00009 -0.00001 0.00017 0.00016 2.16898 A8 2.02011 -0.00008 -0.00006 -0.00000 -0.00007 2.02004 A9 2.08783 0.00023 0.00004 -0.00016 -0.00012 2.08771 A10 2.22477 -0.00001 0.00014 -0.00035 -0.00021 2.22457 A11 2.05276 0.00000 -0.00004 0.00015 0.00011 2.05287 A12 2.00565 0.00000 -0.00010 0.00020 0.00010 2.00575 A13 2.07211 0.00001 -0.00003 0.00015 0.00012 2.07223 A14 2.15393 -0.00002 0.00006 -0.00023 -0.00017 2.15376 A15 2.05714 0.00001 -0.00003 0.00008 0.00006 2.05720 A16 2.11697 -0.00000 0.00002 -0.00007 -0.00005 2.11692 A17 2.07721 0.00001 0.00003 0.00004 0.00007 2.07728 A18 2.08900 -0.00000 -0.00005 0.00003 -0.00002 2.08897 A19 2.09552 0.00000 -0.00000 0.00001 0.00001 2.09553 A20 2.09012 -0.00000 -0.00004 0.00000 -0.00004 2.09008 A21 2.09755 0.00000 0.00004 -0.00002 0.00002 2.09758 A22 2.08425 0.00000 -0.00002 0.00003 0.00001 2.08427 A23 2.10033 0.00000 0.00004 -0.00002 0.00002 2.10035 A24 2.09859 -0.00000 -0.00002 -0.00001 -0.00003 2.09856 A25 2.10206 -0.00000 0.00001 -0.00003 -0.00003 2.10203 A26 2.09405 0.00000 -0.00002 0.00001 -0.00001 2.09405 A27 2.08707 0.00000 0.00001 0.00002 0.00003 2.08710 A28 2.11040 -0.00000 0.00001 -0.00002 -0.00002 2.11038 A29 2.09186 -0.00000 0.00003 -0.00010 -0.00007 2.09179 A30 2.08089 0.00000 -0.00004 0.00012 0.00008 2.08097 A31 2.15359 0.00002 -0.00005 0.00002 -0.00003 2.15356 A32 2.07235 -0.00001 0.00002 -0.00000 0.00002 2.07237 A33 2.05724 -0.00001 0.00004 -0.00002 0.00002 2.05726 A34 2.11035 0.00000 0.00001 -0.00001 0.00000 2.11035 A35 2.09168 0.00001 0.00000 0.00000 0.00000 2.09169 A36 2.08110 -0.00001 -0.00001 0.00001 -0.00001 2.08110 A37 2.10202 0.00000 -0.00003 0.00002 -0.00001 2.10201 A38 2.08713 -0.00000 -0.00002 0.00001 -0.00001 2.08712 A39 2.09402 -0.00000 0.00005 -0.00003 0.00002 2.09404 A40 2.08429 -0.00000 0.00001 -0.00001 0.00001 2.08429 A41 2.09849 0.00001 0.00007 0.00001 0.00008 2.09857 A42 2.10039 -0.00001 -0.00008 -0.00000 -0.00008 2.10031 A43 2.09553 -0.00000 0.00002 -0.00001 0.00001 2.09553 A44 2.09763 -0.00001 -0.00006 -0.00002 -0.00008 2.09755 A45 2.09003 0.00001 0.00004 0.00003 0.00007 2.09010 A46 2.11690 0.00001 -0.00004 0.00002 -0.00002 2.11688 A47 2.07733 -0.00001 0.00000 -0.00003 -0.00003 2.07730 A48 2.08895 0.00000 0.00004 0.00001 0.00005 2.08900 D1 -3.09109 -0.00113 0.00007 0.00007 0.00014 -3.09095 D2 -0.07631 0.00114 -0.00023 0.00006 -0.00017 -0.07648 D3 0.05255 -0.00114 -0.00034 -0.00013 -0.00047 0.05208 D4 3.06733 0.00113 -0.00064 -0.00014 -0.00078 3.06655 D5 -0.11742 -0.00001 -0.00507 -0.00011 -0.00517 -0.12259 D6 3.02369 -0.00000 -0.00490 -0.00005 -0.00495 3.01874 D7 3.02217 -0.00000 -0.00467 0.00009 -0.00457 3.01760 D8 -0.11990 0.00000 -0.00450 0.00015 -0.00436 -0.12426 D9 -1.46608 0.00450 0.00000 0.00000 0.00000 -1.46607 D10 1.79795 0.00228 0.00040 -0.00009 0.00030 1.79826 D11 1.79789 0.00229 0.00030 0.00001 0.00031 1.79819 D12 -1.22127 0.00007 0.00070 -0.00009 0.00061 -1.22066 D13 -3.09066 -0.00114 0.00010 -0.00006 0.00003 -3.09062 D14 0.05351 -0.00114 -0.00057 -0.00018 -0.00075 0.05276 D15 -0.07596 0.00113 -0.00033 0.00005 -0.00028 -0.07623 D16 3.06822 0.00113 -0.00099 -0.00007 -0.00106 3.06716 D17 3.03006 -0.00001 -0.00696 -0.00005 -0.00701 3.02305 D18 -0.11089 -0.00001 -0.00717 -0.00007 -0.00724 -0.11813 D19 -0.11405 -0.00000 -0.00631 0.00006 -0.00625 -0.12030 D20 3.02818 -0.00001 -0.00652 0.00005 -0.00648 3.02171 D21 -3.13271 0.00000 0.00037 -0.00002 0.00035 -3.13236 D22 0.00534 -0.00000 0.00012 0.00001 0.00013 0.00547 D23 0.00828 0.00000 0.00057 0.00000 0.00057 0.00885 D24 -3.13685 0.00000 0.00032 0.00002 0.00034 -3.13651 D25 3.13261 0.00000 -0.00038 0.00006 -0.00033 3.13229 D26 -0.01867 -0.00000 -0.00095 0.00004 -0.00091 -0.01957 D27 -0.00835 -0.00000 -0.00059 0.00004 -0.00055 -0.00890 D28 3.12356 -0.00000 -0.00116 0.00003 -0.00113 3.12242 D29 -0.00305 -0.00000 -0.00021 -0.00004 -0.00024 -0.00329 D30 3.13972 -0.00000 -0.00015 0.00004 -0.00011 3.13961 D31 -3.14108 -0.00000 0.00004 -0.00006 -0.00002 -3.14110 D32 0.00169 0.00000 0.00010 0.00002 0.00011 0.00181 D33 -0.00233 0.00000 -0.00014 0.00003 -0.00011 -0.00244 D34 -3.13951 0.00000 0.00011 0.00001 0.00012 -3.13939 D35 3.13808 -0.00000 -0.00020 -0.00005 -0.00024 3.13784 D36 0.00090 -0.00000 0.00005 -0.00006 -0.00001 0.00089 D37 0.00224 0.00000 0.00011 0.00001 0.00012 0.00236 D38 -3.13453 -0.00000 0.00043 -0.00005 0.00038 -3.13416 D39 3.13942 0.00000 -0.00014 0.00003 -0.00011 3.13931 D40 0.00265 0.00000 0.00018 -0.00003 0.00015 0.00279 D41 0.00323 0.00000 0.00026 -0.00005 0.00022 0.00345 D42 -3.12874 0.00000 0.00083 -0.00003 0.00080 -3.12794 D43 3.14002 0.00000 -0.00005 0.00001 -0.00004 3.13998 D44 0.00805 0.00000 0.00052 0.00003 0.00054 0.00860 D45 3.13229 0.00000 -0.00023 0.00003 -0.00021 3.13208 D46 -0.01947 -0.00000 -0.00066 0.00000 -0.00066 -0.02013 D47 -0.00883 -0.00000 -0.00040 -0.00003 -0.00042 -0.00925 D48 3.12260 -0.00000 -0.00082 -0.00005 -0.00088 3.12172 D49 -3.13236 -0.00000 0.00024 -0.00001 0.00023 -3.13213 D50 0.00552 -0.00000 0.00009 -0.00009 -0.00001 0.00551 D51 0.00878 0.00000 0.00039 0.00004 0.00043 0.00921 D52 -3.13653 0.00000 0.00024 -0.00004 0.00020 -3.13633 D53 0.00340 0.00000 0.00017 0.00001 0.00018 0.00358 D54 3.13999 -0.00000 -0.00005 0.00001 -0.00004 3.13995 D55 -3.12809 0.00000 0.00059 0.00004 0.00063 -3.12746 D56 0.00851 0.00000 0.00038 0.00003 0.00041 0.00891 D57 0.00237 -0.00000 0.00008 -0.00000 0.00007 0.00244 D58 3.13932 -0.00000 -0.00011 0.00003 -0.00007 3.13925 D59 -3.13420 0.00000 0.00029 -0.00000 0.00029 -3.13391 D60 0.00275 0.00000 0.00011 0.00004 0.00015 0.00289 D61 -0.00244 0.00000 -0.00008 0.00001 -0.00006 -0.00251 D62 3.13787 0.00000 -0.00014 0.00005 -0.00010 3.13777 D63 -3.13939 0.00000 0.00010 -0.00002 0.00008 -3.13931 D64 0.00092 0.00000 0.00004 0.00001 0.00005 0.00097 D65 -0.00326 -0.00000 -0.00016 -0.00003 -0.00019 -0.00345 D66 -3.14111 0.00000 -0.00001 0.00005 0.00004 -3.14107 D67 3.13961 -0.00000 -0.00010 -0.00007 -0.00016 3.13945 D68 0.00175 0.00000 0.00006 0.00001 0.00007 0.00183 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.018166 0.001800 NO RMS Displacement 0.006718 0.001200 NO Predicted change in Energy=-1.789961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267125 -0.422613 0.078858 2 6 0 0.918928 0.148554 -0.190649 3 6 0 2.172577 -0.153059 0.533768 4 6 0 2.533481 0.421805 1.693452 5 6 0 3.784329 0.219952 2.440900 6 6 0 4.037334 1.025452 3.565145 7 6 0 5.210290 0.887136 4.305801 8 6 0 6.159685 -0.067127 3.939548 9 6 0 5.921537 -0.881607 2.828199 10 6 0 4.750044 -0.742227 2.090060 11 1 0 4.579267 -1.393920 1.237960 12 1 0 6.651941 -1.632824 2.538828 13 1 0 7.074547 -0.180165 4.514848 14 1 0 5.381111 1.524411 5.169527 15 1 0 3.301422 1.771819 3.855900 16 1 0 1.832706 1.120187 2.150873 17 6 0 -1.539347 -0.219972 -0.631386 18 6 0 -1.717120 0.742815 -1.642769 19 6 0 -2.941508 0.882951 -2.289252 20 6 0 -4.023643 0.068742 -1.941081 21 6 0 -3.867411 -0.885946 -0.935945 22 6 0 -2.640129 -1.025016 -0.289442 23 1 0 -2.524946 -1.771714 0.493082 24 1 0 -4.701365 -1.522954 -0.652986 25 1 0 -4.978848 0.182382 -2.446444 26 1 0 -3.055203 1.634636 -3.066165 27 1 0 -0.893345 1.394544 -1.919527 28 1 0 -0.314392 -1.118275 0.916641 29 1 0 1.020070 0.795525 -1.064686 30 1 0 2.877452 -0.803493 0.011445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343721 0.000000 3 C 2.496347 1.478982 0.000000 4 C 3.341160 2.496254 1.343721 0.000000 5 C 4.733541 3.891102 2.524685 1.471069 0.000000 6 C 5.725335 4.959778 3.749061 2.475723 1.405976 7 C 7.041631 6.259342 4.953578 3.769113 2.440564 8 C 7.505677 6.676120 5.244402 4.293409 2.823238 9 C 6.787422 5.933024 4.455322 3.803349 2.435383 10 C 5.414709 4.546711 3.067980 2.534842 1.407652 11 H 5.076857 4.221166 2.797817 2.773008 2.164157 12 H 7.442415 6.594755 5.125882 4.679517 3.415489 13 H 8.581197 7.755090 6.314986 5.379957 3.909845 14 H 7.849101 7.108836 5.882080 4.626861 3.420048 15 H 5.640577 4.968484 4.002000 2.662415 2.154928 16 H 3.329079 2.694771 2.086072 1.089980 2.168725 17 C 1.471073 2.524515 3.891071 4.733357 6.162304 18 C 2.534700 3.067661 4.546388 5.413042 6.871366 19 C 3.803256 4.454933 5.932674 6.786021 8.249290 20 C 4.293368 5.243986 6.675868 7.505355 8.954834 21 C 3.769159 4.953251 6.259284 7.042397 8.436541 22 C 2.475819 3.748855 4.959851 5.726377 7.090724 23 H 2.662595 4.001898 4.968744 5.642703 6.896933 24 H 4.626967 5.881784 7.108873 7.850531 9.198742 25 H 5.379917 6.314548 7.754810 8.580860 10.033984 26 H 4.679404 5.125499 6.594320 7.440315 8.894284 27 H 2.772679 2.797470 4.220617 5.073753 6.501817 28 H 1.089982 2.086151 2.695041 3.329513 4.573153 29 H 2.109129 1.092127 2.187039 3.168186 4.501283 30 H 3.168277 2.187020 1.092124 2.109222 2.787852 6 7 8 9 10 6 C 0.000000 7 C 1.394104 0.000000 8 C 2.416253 1.395030 0.000000 9 C 2.780320 2.411977 1.398280 0.000000 10 C 2.410087 2.788577 2.421457 1.391644 0.000000 11 H 3.400418 3.874668 3.399511 2.143132 1.086252 12 H 3.867289 3.398639 2.157716 1.086992 2.147502 13 H 3.402956 2.158307 1.086610 2.160148 3.405705 14 H 2.151450 1.086886 2.156854 3.400412 3.875437 15 H 1.087736 2.151477 3.399762 3.868054 3.396634 16 H 2.620978 4.013240 4.830302 4.602661 3.461668 17 C 7.089522 8.435585 8.954992 8.250532 6.872805 18 C 7.766337 9.132104 9.688257 8.998743 7.613381 19 C 9.110351 10.485539 11.069431 10.385352 8.998863 20 C 9.808832 11.178498 11.760120 11.070492 9.689445 21 C 9.295066 10.631292 11.179604 10.487722 9.134435 22 C 7.978144 9.295249 9.810128 9.112759 7.768954 23 H 7.766932 9.024421 9.497713 8.808413 7.519020 24 H 10.032540 11.341913 11.881633 11.197143 9.872333 25 H 10.869293 12.243694 12.841732 12.156165 10.774327 26 H 9.728796 11.100586 11.700007 11.029817 9.651840 27 H 7.384406 8.733071 9.284959 8.611874 7.245027 28 H 5.526994 6.784555 7.221949 6.526628 5.212182 29 H 5.531011 6.812376 7.225107 6.480101 5.121505 30 H 4.161628 5.171252 5.171583 4.148091 2.798391 11 12 13 14 15 11 H 0.000000 12 H 2.458721 0.000000 13 H 4.293905 2.488668 0.000000 14 H 4.961535 4.301595 2.490364 0.000000 15 H 4.302139 4.955022 4.298945 2.472233 0.000000 16 H 3.833764 5.563686 5.895438 4.676200 2.342833 17 C 6.504617 8.896269 10.034165 9.197075 6.894636 18 C 7.246291 9.652492 10.773187 9.869303 7.515316 19 C 8.613212 11.030582 12.155137 11.194232 8.804950 20 C 9.287397 11.701837 12.841760 11.879778 9.495369 21 C 8.736720 11.103542 12.244825 11.341154 9.023174 22 C 7.388418 9.731963 10.870598 10.031959 7.765833 23 H 7.153141 9.403171 10.528908 9.759063 7.603403 24 H 9.472194 11.793952 12.929876 12.035132 9.758595 25 H 10.364224 12.783707 13.923914 12.927986 10.526573 26 H 9.272690 11.675654 12.781905 11.790257 9.398962 27 H 6.906138 9.272175 10.361862 9.467858 7.148004 28 H 4.911937 7.171196 8.271854 7.583508 5.483247 29 H 4.771136 7.113379 8.290951 7.642995 5.510888 30 H 2.179247 4.617599 6.187470 6.188154 4.646700 16 17 18 19 20 16 H 0.000000 17 C 4.572497 0.000000 18 C 5.209164 1.407643 0.000000 19 C 6.524117 2.435367 1.391655 0.000000 20 C 7.221250 2.823187 2.421449 1.398276 0.000000 21 C 6.785599 2.440525 2.788587 2.411997 1.395039 22 C 5.528407 1.405966 2.410117 2.780361 2.416263 23 H 5.486392 2.154933 3.396660 3.868094 3.399782 24 H 7.585638 3.420027 3.875448 3.400417 2.156847 25 H 8.271160 3.909795 3.405709 2.160154 1.086611 26 H 7.167552 3.415486 2.147526 1.086992 2.157710 27 H 4.906606 2.164091 1.086255 2.143221 3.399556 28 H 3.338274 2.168835 3.461485 4.602650 4.830541 29 H 3.332507 2.787400 2.798065 4.147445 5.170621 30 H 3.060914 4.501316 5.122264 6.480555 7.224837 21 22 23 24 25 21 C 0.000000 22 C 1.394105 0.000000 23 H 2.151492 1.087735 0.000000 24 H 1.086887 2.151465 2.472277 0.000000 25 H 2.158292 3.402951 4.298947 2.490313 0.000000 26 H 3.398654 3.867328 4.955061 4.301587 2.488676 27 H 3.874679 3.400397 4.302092 4.961546 4.293987 28 H 4.013726 2.621523 2.343701 4.676860 5.895694 29 H 5.170241 4.160821 4.645912 6.187056 6.186455 30 H 6.811573 5.530218 5.509568 7.641830 8.290635 26 27 28 29 30 26 H 0.000000 27 H 2.458873 0.000000 28 H 5.563569 3.833183 0.000000 29 H 4.617129 2.179618 3.060894 0.000000 30 H 7.114251 4.772728 3.332617 2.676712 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4041553 0.1446488 0.1446216 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7039305353 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000010 -0.000030 0.000026 Rot= 1.000000 0.000010 0.000006 -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) = -618.102686065 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000886681 0.003174897 0.002858215 2 6 0.000289799 -0.006422431 -0.003191586 3 6 0.002635962 0.006411805 -0.001874134 4 6 -0.002036751 -0.003165830 0.002212540 5 6 0.000002485 -0.000000648 0.000000394 6 6 0.000002241 0.000002343 0.000003342 7 6 -0.000003485 0.000001203 -0.000000280 8 6 0.000001099 -0.000002921 -0.000003346 9 6 0.000003557 0.000000803 0.000006637 10 6 -0.000007696 -0.000001110 -0.000006259 11 1 -0.000005378 0.000002491 -0.000003275 12 1 0.000000341 0.000000456 0.000000873 13 1 0.000000294 0.000000655 0.000000020 14 1 0.000000853 0.000000581 -0.000000517 15 1 0.000000213 0.000000384 -0.000001164 16 1 -0.000001211 0.000001076 -0.000001173 17 6 0.000001716 0.000004402 0.000000522 18 6 0.000001851 0.000000067 -0.000000574 19 6 -0.000002579 -0.000001376 0.000001032 20 6 0.000001336 0.000000051 -0.000002217 21 6 0.000001368 -0.000001799 0.000002708 22 6 -0.000006377 -0.000002446 -0.000003213 23 1 -0.000000055 0.000000331 0.000000540 24 1 0.000000594 0.000000369 0.000001827 25 1 0.000001172 0.000001608 -0.000001308 26 1 -0.000000583 -0.000000034 -0.000000121 27 1 0.000001180 -0.000002868 -0.000001707 28 1 0.000000302 -0.000000683 -0.000000755 29 1 -0.000000456 -0.000000191 0.000000671 30 1 0.000004889 -0.000001188 0.000002307 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422431 RMS 0.001252517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502582 RMS 0.000529575 Search for a local minimum. Step number 7 out of a maximum of 157 on scan point 24 out of 31 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 2 3 4 5 6 7 DE= -1.50D-07 DEPred=-1.79D-07 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.69D-02 DXMaxT set to 1.44D+00 ITU= 0 0 1 0 0 1 0 Eigenvalues --- 0.00106 0.00146 0.00890 0.01587 0.01638 Eigenvalues --- 0.01754 0.01757 0.01762 0.01764 0.01911 Eigenvalues --- 0.02006 0.02096 0.02152 0.02221 0.02332 Eigenvalues --- 0.02419 0.02439 0.02503 0.02599 0.02652 Eigenvalues --- 0.02683 0.02705 0.02774 0.02841 0.03010 Eigenvalues --- 0.03231 0.11824 0.12070 0.12786 0.13656 Eigenvalues --- 0.13996 0.14679 0.15074 0.15730 0.15879 Eigenvalues --- 0.15974 0.16000 0.16007 0.16034 0.16088 Eigenvalues --- 0.16741 0.17544 0.19725 0.20959 0.21689 Eigenvalues --- 0.21995 0.22040 0.22276 0.22589 0.23618 Eigenvalues --- 0.23924 0.27040 0.32008 0.33443 0.33804 Eigenvalues --- 0.34585 0.34786 0.34803 0.34806 0.34813 Eigenvalues --- 0.34816 0.34819 0.34825 0.34829 0.34841 Eigenvalues --- 0.34892 0.35064 0.35245 0.35991 0.36912 Eigenvalues --- 0.38308 0.38427 0.39166 0.40528 0.40831 Eigenvalues --- 0.41853 0.42157 0.43793 0.44200 0.44927 Eigenvalues --- 0.49402 0.61218 0.644031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.50965277D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.71448 0.80268 -0.51440 0.00712 -0.00988 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00065265 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53927 0.00001 -0.00000 -0.00000 -0.00000 2.53926 R2 2.77993 0.00000 -0.00001 0.00002 0.00001 2.77993 R3 2.05977 -0.00000 -0.00000 0.00000 0.00000 2.05977 R4 2.79487 0.00001 -0.00002 0.00004 0.00002 2.79489 R5 2.06382 -0.00000 0.00001 -0.00001 -0.00000 2.06382 R6 2.53926 0.00000 -0.00000 -0.00001 -0.00001 2.53926 R7 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 R8 2.77992 -0.00001 -0.00000 0.00001 0.00001 2.77993 R9 2.05976 0.00000 0.00000 -0.00000 0.00000 2.05977 R10 2.65691 0.00000 -0.00001 0.00000 -0.00001 2.65690 R11 2.66008 -0.00001 0.00002 -0.00002 -0.00001 2.66007 R12 2.63448 -0.00000 0.00002 -0.00001 0.00000 2.63448 R13 2.05552 -0.00000 0.00000 -0.00000 -0.00000 2.05552 R14 2.63623 0.00000 -0.00001 0.00001 0.00000 2.63623 R15 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R16 2.64237 -0.00000 0.00001 -0.00002 -0.00000 2.64237 R17 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R18 2.62983 0.00001 -0.00001 0.00002 0.00001 2.62983 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05272 0.00000 0.00000 -0.00000 0.00000 2.05272 R21 2.66006 -0.00000 -0.00002 0.00001 -0.00001 2.66006 R22 2.65689 0.00000 -0.00001 0.00002 0.00001 2.65690 R23 2.62985 0.00000 0.00002 -0.00001 0.00000 2.62985 R24 2.05273 -0.00000 0.00000 -0.00001 -0.00000 2.05272 R25 2.64236 -0.00000 -0.00002 0.00001 -0.00001 2.64235 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63624 0.00000 0.00002 -0.00002 0.00001 2.63625 R28 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R29 2.63448 -0.00000 -0.00001 0.00000 -0.00001 2.63447 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 2.22429 -0.00001 -0.00014 0.00013 -0.00000 2.22428 A2 2.05299 0.00000 0.00007 -0.00006 0.00000 2.05300 A3 2.00590 0.00000 0.00007 -0.00007 0.00000 2.00591 A4 2.16912 0.00007 0.00005 -0.00004 0.00001 2.16913 A5 2.08756 0.00023 -0.00008 0.00008 -0.00000 2.08755 A6 2.02006 -0.00007 0.00004 -0.00004 -0.00000 2.02006 A7 2.16898 0.00007 -0.00003 0.00007 0.00005 2.16903 A8 2.02004 -0.00007 0.00001 -0.00001 -0.00000 2.02003 A9 2.08771 0.00023 0.00002 -0.00005 -0.00004 2.08768 A10 2.22457 -0.00002 0.00006 -0.00015 -0.00009 2.22448 A11 2.05287 0.00001 -0.00002 0.00006 0.00004 2.05291 A12 2.00575 0.00001 -0.00003 0.00008 0.00005 2.00580 A13 2.07223 0.00002 -0.00001 0.00006 0.00005 2.07228 A14 2.15376 -0.00002 0.00002 -0.00010 -0.00007 2.15368 A15 2.05720 0.00001 -0.00001 0.00003 0.00002 2.05722 A16 2.11692 -0.00000 0.00001 -0.00003 -0.00002 2.11691 A17 2.07728 0.00000 0.00001 -0.00000 0.00001 2.07729 A18 2.08897 0.00000 -0.00002 0.00003 0.00001 2.08898 A19 2.09553 0.00000 -0.00000 0.00000 0.00000 2.09553 A20 2.09008 0.00000 -0.00001 0.00002 0.00000 2.09008 A21 2.09758 -0.00000 0.00001 -0.00002 -0.00001 2.09757 A22 2.08427 0.00000 -0.00000 0.00001 0.00001 2.08428 A23 2.10035 -0.00000 0.00001 -0.00002 -0.00000 2.10035 A24 2.09856 -0.00000 -0.00001 0.00000 -0.00000 2.09855 A25 2.10203 -0.00000 0.00000 -0.00001 -0.00001 2.10202 A26 2.09405 -0.00000 -0.00001 0.00000 -0.00000 2.09404 A27 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 A28 2.11038 -0.00000 0.00000 -0.00001 -0.00001 2.11037 A29 2.09179 -0.00001 0.00001 -0.00004 -0.00003 2.09175 A30 2.08097 0.00001 -0.00001 0.00005 0.00004 2.08101 A31 2.15356 -0.00000 -0.00009 0.00009 0.00001 2.15356 A32 2.07237 0.00000 0.00005 -0.00006 -0.00000 2.07237 A33 2.05726 -0.00000 0.00004 -0.00004 -0.00000 2.05726 A34 2.11035 -0.00000 -0.00000 0.00000 -0.00000 2.11035 A35 2.09169 -0.00000 -0.00004 0.00004 0.00001 2.09169 A36 2.08110 0.00000 0.00004 -0.00004 -0.00000 2.08109 A37 2.10201 0.00000 -0.00002 0.00002 0.00000 2.10201 A38 2.08712 0.00000 -0.00000 0.00001 0.00000 2.08712 A39 2.09404 -0.00000 0.00002 -0.00003 -0.00001 2.09404 A40 2.08429 0.00000 0.00001 -0.00001 0.00000 2.08429 A41 2.09857 -0.00000 0.00002 -0.00003 -0.00001 2.09857 A42 2.10031 0.00000 -0.00004 0.00004 0.00000 2.10031 A43 2.09553 -0.00000 0.00001 -0.00001 -0.00000 2.09553 A44 2.09755 0.00000 -0.00003 0.00002 -0.00000 2.09755 A45 2.09010 -0.00000 0.00001 -0.00001 0.00000 2.09010 A46 2.11688 0.00000 -0.00003 0.00004 0.00000 2.11688 A47 2.07730 -0.00000 0.00001 -0.00002 -0.00001 2.07729 A48 2.08900 -0.00000 0.00002 -0.00002 0.00001 2.08901 D1 -3.09095 -0.00114 -0.00003 0.00008 0.00005 -3.09090 D2 -0.07648 0.00114 0.00011 0.00001 0.00011 -0.07637 D3 0.05208 -0.00114 0.00014 -0.00002 0.00012 0.05220 D4 3.06655 0.00114 0.00028 -0.00010 0.00018 3.06673 D5 -0.12259 0.00000 0.00117 -0.00004 0.00113 -0.12146 D6 3.01874 0.00000 0.00112 -0.00001 0.00111 3.01985 D7 3.01760 0.00000 0.00100 0.00007 0.00107 3.01866 D8 -0.12426 0.00000 0.00096 0.00009 0.00105 -0.12321 D9 -1.46607 0.00450 -0.00000 0.00000 -0.00000 -1.46608 D10 1.79826 0.00229 0.00002 -0.00008 -0.00007 1.79819 D11 1.79819 0.00229 -0.00012 0.00007 -0.00006 1.79813 D12 -1.22066 0.00008 -0.00011 -0.00002 -0.00013 -1.22079 D13 -3.09062 -0.00114 0.00002 -0.00006 -0.00003 -3.09066 D14 0.05276 -0.00114 0.00000 -0.00009 -0.00008 0.05268 D15 -0.07623 0.00114 0.00000 0.00004 0.00004 -0.07619 D16 3.06716 0.00114 -0.00001 0.00001 -0.00001 3.06715 D17 3.02305 -0.00000 -0.00025 -0.00003 -0.00029 3.02276 D18 -0.11813 -0.00000 -0.00027 -0.00003 -0.00029 -0.11843 D19 -0.12030 -0.00000 -0.00023 -0.00000 -0.00024 -0.12053 D20 3.02171 -0.00000 -0.00025 0.00000 -0.00025 3.02146 D21 -3.13236 0.00000 0.00002 -0.00002 0.00001 -3.13235 D22 0.00547 -0.00000 0.00000 -0.00001 -0.00001 0.00546 D23 0.00885 -0.00000 0.00004 -0.00002 0.00002 0.00886 D24 -3.13651 -0.00000 0.00002 -0.00001 0.00000 -3.13651 D25 3.13229 0.00000 -0.00003 0.00003 -0.00000 3.13228 D26 -0.01957 0.00000 -0.00005 0.00003 -0.00002 -0.01959 D27 -0.00890 0.00000 -0.00004 0.00003 -0.00001 -0.00891 D28 3.12242 0.00000 -0.00006 0.00004 -0.00003 3.12240 D29 -0.00329 -0.00000 -0.00001 -0.00000 -0.00001 -0.00330 D30 3.13961 -0.00000 -0.00001 -0.00000 -0.00001 3.13959 D31 -3.14110 0.00000 0.00002 -0.00001 0.00000 -3.14109 D32 0.00181 -0.00000 0.00001 -0.00001 0.00000 0.00181 D33 -0.00244 -0.00000 -0.00002 0.00002 0.00000 -0.00244 D34 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D35 3.13784 0.00000 -0.00001 0.00002 0.00000 3.13784 D36 0.00089 0.00000 0.00001 -0.00001 0.00000 0.00090 D37 0.00236 0.00000 0.00001 -0.00001 0.00000 0.00237 D38 -3.13416 -0.00000 0.00002 -0.00002 0.00001 -3.13415 D39 3.13931 0.00000 -0.00001 0.00001 0.00001 3.13932 D40 0.00279 -0.00000 0.00000 0.00001 0.00001 0.00280 D41 0.00345 -0.00000 0.00002 -0.00002 0.00000 0.00345 D42 -3.12794 -0.00000 0.00003 -0.00002 0.00002 -3.12793 D43 3.13998 0.00000 0.00001 -0.00001 -0.00000 3.13998 D44 0.00860 -0.00000 0.00003 -0.00001 0.00001 0.00861 D45 3.13208 0.00000 0.00005 0.00001 0.00007 3.13215 D46 -0.02013 0.00000 0.00014 0.00003 0.00017 -0.01996 D47 -0.00925 0.00000 0.00010 -0.00001 0.00009 -0.00917 D48 3.12172 0.00000 0.00018 0.00001 0.00019 3.12191 D49 -3.13213 -0.00000 -0.00005 -0.00002 -0.00007 -3.13220 D50 0.00551 0.00000 -0.00000 -0.00002 -0.00002 0.00549 D51 0.00921 -0.00000 -0.00009 0.00000 -0.00009 0.00912 D52 -3.13633 -0.00000 -0.00004 0.00000 -0.00004 -3.13637 D53 0.00358 -0.00000 -0.00004 0.00001 -0.00003 0.00355 D54 3.13995 -0.00000 0.00000 0.00001 0.00001 3.13997 D55 -3.12746 -0.00000 -0.00012 -0.00000 -0.00013 -3.12759 D56 0.00891 -0.00000 -0.00008 -0.00001 -0.00009 0.00883 D57 0.00244 0.00000 -0.00002 -0.00001 -0.00003 0.00242 D58 3.13925 -0.00000 0.00001 0.00000 0.00001 3.13926 D59 -3.13391 -0.00000 -0.00006 -0.00001 -0.00007 -3.13398 D60 0.00289 -0.00000 -0.00003 0.00000 -0.00003 0.00286 D61 -0.00251 -0.00000 0.00002 0.00000 0.00002 -0.00249 D62 3.13777 -0.00000 0.00003 -0.00000 0.00002 3.13779 D63 -3.13931 0.00000 -0.00001 -0.00001 -0.00002 -3.13933 D64 0.00097 -0.00000 -0.00001 -0.00001 -0.00002 0.00095 D65 -0.00345 0.00000 0.00004 0.00000 0.00004 -0.00341 D66 -3.14107 -0.00000 -0.00002 0.00000 -0.00001 -3.14108 D67 3.13945 0.00000 0.00003 0.00001 0.00004 3.13949 D68 0.00183 0.00000 -0.00002 0.00001 -0.00001 0.00182 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002315 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-4.365317D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267034 -0.422560 0.078716 2 6 0 0.918851 0.149112 -0.190461 3 6 0 2.172572 -0.152427 0.533881 4 6 0 2.533285 0.421985 1.693843 5 6 0 3.784214 0.220035 2.441137 6 6 0 4.037306 1.025216 3.565585 7 6 0 5.210367 0.886734 4.306045 8 6 0 6.159758 -0.067379 3.939390 9 6 0 5.921513 -0.881550 2.827836 10 6 0 4.749917 -0.742003 2.089886 11 1 0 4.579013 -1.393445 1.237619 12 1 0 6.651917 -1.632649 2.538165 13 1 0 7.074701 -0.180540 4.514539 14 1 0 5.381279 1.523764 5.169933 15 1 0 3.301396 1.771465 3.856646 16 1 0 1.832353 1.119999 2.151585 17 6 0 -1.539270 -0.220039 -0.631545 18 6 0 -1.716918 0.742218 -1.643451 19 6 0 -2.941352 0.882306 -2.289861 20 6 0 -4.023643 0.068555 -1.941120 21 6 0 -3.867520 -0.885650 -0.935505 22 6 0 -2.640194 -1.024675 -0.289081 23 1 0 -2.525088 -1.770983 0.493825 24 1 0 -4.701593 -1.522309 -0.652115 25 1 0 -4.978876 0.182154 -2.446441 26 1 0 -3.054950 1.633570 -3.067196 27 1 0 -0.892984 1.393515 -1.920751 28 1 0 -0.314151 -1.118541 0.916242 29 1 0 1.019815 0.796566 -1.064159 30 1 0 2.877654 -0.802445 0.011315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343721 0.000000 3 C 2.496362 1.478991 0.000000 4 C 3.341209 2.496289 1.343717 0.000000 5 C 4.733558 3.891098 2.524628 1.471073 0.000000 6 C 5.725526 4.959859 3.749041 2.475759 1.405971 7 C 7.041767 6.259374 4.953512 3.769133 2.440549 8 C 7.505639 6.676050 5.244271 4.293398 2.823221 9 C 6.787226 5.932875 4.455155 3.803318 2.435379 10 C 5.414484 4.546552 3.067810 2.534793 1.407649 11 H 5.076401 4.220863 2.797559 2.772892 2.164135 12 H 7.442116 6.594553 5.125695 4.679480 3.415491 13 H 8.581152 7.755011 6.314848 5.379946 3.909829 14 H 7.849338 7.108921 5.882041 4.626899 3.420037 15 H 5.640938 4.968664 4.002046 2.662482 2.154928 16 H 3.329219 2.694863 2.086094 1.089981 2.168764 17 C 1.471078 2.524516 3.891087 4.733427 6.162347 18 C 2.534706 3.067610 4.546350 5.413345 6.871608 19 C 3.803263 4.454909 5.932656 6.786268 8.249496 20 C 4.293372 5.244001 6.675893 7.505410 8.954874 21 C 3.769164 4.953298 6.259346 7.042278 8.436426 22 C 2.475825 3.748907 4.959920 5.726230 7.090587 23 H 2.662588 4.001966 4.968837 5.642366 6.896628 24 H 4.626973 5.881850 7.108959 7.850303 9.198527 25 H 5.379921 6.314564 7.754835 8.580911 10.034022 26 H 4.679413 5.125457 6.594279 7.440685 8.894604 27 H 2.772690 2.797354 4.220520 5.074296 6.502254 28 H 1.089982 2.086152 2.695064 3.329531 4.573149 29 H 2.109125 1.092126 2.187045 3.168197 4.501265 30 H 3.168268 2.187027 1.092126 2.109199 2.787714 6 7 8 9 10 6 C 0.000000 7 C 1.394106 0.000000 8 C 2.416257 1.395031 0.000000 9 C 2.780335 2.411982 1.398280 0.000000 10 C 2.410096 2.788576 2.421453 1.391647 0.000000 11 H 3.400411 3.874669 3.399525 2.143159 1.086252 12 H 3.867303 3.398641 2.157712 1.086992 2.147513 13 H 3.402959 2.158306 1.086610 2.160145 3.405702 14 H 2.151453 1.086886 2.156851 3.400413 3.875437 15 H 1.087735 2.151483 3.399769 3.868068 3.396642 16 H 2.621106 4.013364 4.830378 4.602689 3.461653 17 C 7.089764 8.435777 8.954987 8.250345 6.872590 18 C 7.766932 9.132616 9.688426 8.998592 7.613191 19 C 9.110891 10.486015 11.069583 10.385200 8.998676 20 C 9.809072 11.178704 11.760125 11.070310 9.689240 21 C 9.295024 10.631238 11.179466 10.487512 9.134212 22 C 7.978064 9.295159 9.809972 9.112546 7.768728 23 H 7.766560 9.024065 9.497407 8.808165 7.518771 24 H 10.032309 11.341684 11.881401 11.196919 9.872106 25 H 10.869533 12.243904 12.841740 12.155984 10.774123 26 H 9.729541 11.101257 11.700270 11.029692 9.651672 27 H 7.385343 8.733883 9.285292 8.611758 7.244859 28 H 5.527196 6.784703 7.221902 6.526397 5.211910 29 H 5.531009 6.812338 7.225020 6.479995 5.121411 30 H 4.161487 5.171033 5.171296 4.147785 2.798120 11 12 13 14 15 11 H 0.000000 12 H 2.458774 0.000000 13 H 4.293926 2.488659 0.000000 14 H 4.961536 4.301590 2.490356 0.000000 15 H 4.302123 4.955036 4.298951 2.472245 0.000000 16 H 3.833651 5.563697 5.895521 4.676359 2.343017 17 C 6.504156 8.895958 10.034154 9.197391 6.895070 18 C 7.245715 9.652114 10.773342 9.870027 7.516242 19 C 8.612668 11.030215 12.155279 11.194918 8.805796 20 C 9.286955 11.701525 12.841761 11.880121 9.495798 21 C 8.736375 11.103285 12.244687 11.341161 9.023210 22 C 7.388083 9.731716 10.870443 10.031920 7.765819 23 H 7.152904 9.402973 10.528609 9.758688 7.602988 24 H 9.471925 11.793738 12.929647 12.034913 9.758366 25 H 10.363786 12.783394 13.923919 12.928337 10.526999 26 H 9.272090 11.675253 12.782157 11.791197 9.400092 27 H 6.905448 9.271739 10.362172 9.468957 7.149405 28 H 4.911407 7.170847 8.271803 7.583772 5.483638 29 H 4.770977 7.113255 8.290853 7.642977 5.510931 30 H 2.178928 4.617280 6.187164 6.187951 4.646627 16 17 18 19 20 16 H 0.000000 17 C 4.572675 0.000000 18 C 5.209831 1.407641 0.000000 19 C 6.524660 2.435366 1.391656 0.000000 20 C 7.221389 2.823187 2.421448 1.398273 0.000000 21 C 6.785373 2.440528 2.788589 2.411998 1.395042 22 C 5.528124 1.405972 2.410119 2.780358 2.416261 23 H 5.485731 2.154931 3.396656 3.868091 3.399783 24 H 7.585181 3.420032 3.875450 3.400416 2.156849 25 H 8.271290 3.909795 3.405706 2.160147 1.086611 26 H 7.168344 3.415486 2.147530 1.086992 2.157704 27 H 4.907769 2.164092 1.086255 2.143219 3.399553 28 H 3.338355 2.168840 3.461533 4.602681 4.830533 29 H 3.332542 2.787392 2.797899 4.147353 5.170641 30 H 3.060916 4.501298 5.121946 6.480326 7.224857 21 22 23 24 25 21 C 0.000000 22 C 1.394101 0.000000 23 H 2.151493 1.087735 0.000000 24 H 1.086887 2.151464 2.472284 0.000000 25 H 2.158297 3.402950 4.298951 2.490318 0.000000 26 H 3.398653 3.867326 4.955059 4.301583 2.488661 27 H 3.874683 3.400403 4.302092 4.961549 4.293979 28 H 4.013680 2.621468 2.343578 4.676796 5.895685 29 H 5.170342 4.160929 4.646070 6.187202 6.186477 30 H 6.811810 5.530486 5.510038 7.642207 8.290661 26 27 28 29 30 26 H 0.000000 27 H 2.458873 0.000000 28 H 5.563620 3.833277 0.000000 29 H 4.616973 2.179197 3.060897 0.000000 30 H 7.113873 4.772089 3.332632 2.676761 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4042205 0.1446454 0.1446242 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7045551836 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000007 -0.000006 -0.000010 Rot= 1.000000 0.000004 0.000004 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) = -618.102686073 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888101 0.003172710 0.002855194 2 6 0.000296430 -0.006418965 -0.003188937 3 6 0.002623668 0.006409050 -0.001874813 4 6 -0.002032278 -0.003163833 0.002210257 5 6 -0.000001783 -0.000002496 -0.000002984 6 6 0.000003540 0.000001626 0.000003467 7 6 -0.000003683 0.000001925 0.000000026 8 6 0.000001643 -0.000002375 -0.000002989 9 6 0.000000920 0.000001023 0.000003794 10 6 -0.000002828 -0.000000153 -0.000000893 11 1 -0.000000925 0.000000698 -0.000000643 12 1 0.000000005 0.000000009 0.000000258 13 1 -0.000000018 0.000000628 0.000000304 14 1 0.000000471 0.000000600 -0.000000314 15 1 -0.000000174 0.000000536 -0.000000834 16 1 -0.000000190 0.000000264 -0.000000747 17 6 0.000001736 0.000001610 0.000004784 18 6 -0.000001605 0.000000371 -0.000003162 19 6 0.000001166 -0.000000440 0.000001255 20 6 -0.000000538 -0.000002909 0.000000117 21 6 -0.000001101 0.000000548 -0.000000365 22 6 -0.000000397 0.000000191 -0.000002097 23 1 -0.000000773 -0.000000123 0.000000487 24 1 0.000000749 -0.000000228 0.000001652 25 1 0.000000721 0.000001154 -0.000000967 26 1 0.000000129 0.000000189 -0.000000111 27 1 -0.000001099 -0.000001265 -0.000001715 28 1 -0.000000395 -0.000000018 -0.000001002 29 1 0.000002625 -0.000001304 0.000000684 30 1 0.000002081 0.000000978 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006418965 RMS 0.001251520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004500905 RMS 0.000529364 Search for a local minimum. Step number 8 out of a maximum of 157 on scan point 24 out of 31 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 2 3 4 5 6 7 8 DE= -7.59D-09 DEPred=-4.37D-09 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.30D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00103 0.00107 0.00909 0.01588 0.01639 Eigenvalues --- 0.01754 0.01757 0.01762 0.01763 0.01913 Eigenvalues --- 0.02005 0.02097 0.02152 0.02221 0.02333 Eigenvalues --- 0.02419 0.02443 0.02501 0.02599 0.02653 Eigenvalues --- 0.02683 0.02705 0.02774 0.02841 0.03038 Eigenvalues --- 0.03220 0.11868 0.12079 0.12786 0.13686 Eigenvalues --- 0.14019 0.14777 0.15245 0.15761 0.15823 Eigenvalues --- 0.15953 0.15975 0.16001 0.16015 0.16045 Eigenvalues --- 0.16528 0.17106 0.19673 0.20674 0.21694 Eigenvalues --- 0.21996 0.22061 0.22279 0.22662 0.23414 Eigenvalues --- 0.24190 0.27503 0.32120 0.33437 0.33605 Eigenvalues --- 0.34642 0.34786 0.34803 0.34806 0.34811 Eigenvalues --- 0.34815 0.34817 0.34825 0.34829 0.34844 Eigenvalues --- 0.34915 0.35065 0.35254 0.35750 0.37482 Eigenvalues --- 0.38324 0.38426 0.39313 0.40288 0.41468 Eigenvalues --- 0.41924 0.42101 0.43291 0.44381 0.44899 Eigenvalues --- 0.49403 0.61868 0.644001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.24894980D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.41247 -1.36225 -0.05023 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069289 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 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 2.53926 0.00001 -0.00000 0.00001 0.00001 2.53927 R2 2.77993 0.00000 0.00002 -0.00002 -0.00000 2.77993 R3 2.05977 -0.00000 0.00000 -0.00000 -0.00000 2.05977 R4 2.79489 0.00000 0.00002 -0.00001 0.00001 2.79490 R5 2.06382 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R6 2.53926 0.00001 -0.00001 0.00002 0.00001 2.53926 R7 2.06382 0.00000 0.00001 -0.00000 0.00000 2.06382 R8 2.77993 -0.00000 0.00001 -0.00001 -0.00000 2.77992 R9 2.05977 -0.00000 0.00000 -0.00000 0.00000 2.05977 R10 2.65690 0.00000 -0.00002 0.00002 0.00000 2.65690 R11 2.66007 -0.00000 -0.00001 0.00000 -0.00000 2.66007 R12 2.63448 -0.00000 0.00001 -0.00001 -0.00000 2.63448 R13 2.05552 0.00000 -0.00000 0.00000 -0.00000 2.05552 R14 2.63623 0.00000 -0.00000 0.00000 0.00000 2.63623 R15 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R16 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64236 R17 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R18 2.62983 0.00000 0.00001 -0.00000 0.00000 2.62984 R19 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R20 2.05272 0.00000 0.00000 -0.00000 -0.00000 2.05272 R21 2.66006 0.00000 -0.00001 0.00001 0.00000 2.66006 R22 2.65690 0.00000 0.00002 -0.00001 0.00001 2.65691 R23 2.62985 -0.00000 0.00001 -0.00001 -0.00000 2.62985 R24 2.05272 -0.00000 -0.00000 -0.00000 -0.00000 2.05272 R25 2.64235 0.00000 -0.00001 0.00001 -0.00000 2.64235 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.63625 -0.00000 0.00001 -0.00001 0.00000 2.63625 R28 2.05340 -0.00000 -0.00000 0.00000 -0.00000 2.05340 R29 2.63447 -0.00000 -0.00001 0.00001 -0.00000 2.63446 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 2.22428 0.00000 -0.00001 0.00005 0.00004 2.22433 A2 2.05300 -0.00000 0.00000 -0.00002 -0.00002 2.05298 A3 2.00591 -0.00000 0.00000 -0.00003 -0.00003 2.00588 A4 2.16913 0.00007 0.00002 -0.00003 -0.00001 2.16912 A5 2.08755 0.00024 -0.00001 0.00004 0.00003 2.08758 A6 2.02006 -0.00007 -0.00000 -0.00002 -0.00002 2.02004 A7 2.16903 0.00007 0.00007 -0.00006 0.00001 2.16904 A8 2.02003 -0.00007 -0.00001 0.00001 -0.00000 2.02003 A9 2.08768 0.00023 -0.00006 0.00004 -0.00001 2.08766 A10 2.22448 -0.00001 -0.00014 0.00011 -0.00003 2.22444 A11 2.05291 0.00000 0.00006 -0.00005 0.00001 2.05292 A12 2.00580 0.00000 0.00008 -0.00006 0.00002 2.00582 A13 2.07228 0.00000 0.00008 -0.00006 0.00002 2.07231 A14 2.15368 -0.00000 -0.00011 0.00008 -0.00003 2.15366 A15 2.05722 0.00000 0.00003 -0.00003 0.00001 2.05722 A16 2.11691 -0.00000 -0.00003 0.00002 -0.00001 2.11690 A17 2.07729 -0.00000 0.00001 -0.00002 -0.00000 2.07729 A18 2.08898 0.00000 0.00001 -0.00001 0.00001 2.08899 A19 2.09553 -0.00000 0.00001 -0.00001 0.00000 2.09553 A20 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A21 2.09757 -0.00000 -0.00001 0.00000 -0.00000 2.09757 A22 2.08428 0.00000 0.00001 -0.00001 0.00000 2.08428 A23 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10034 A24 2.09855 0.00000 -0.00001 0.00001 -0.00000 2.09855 A25 2.10202 0.00000 -0.00001 0.00001 -0.00000 2.10202 A26 2.09404 -0.00000 -0.00001 0.00000 -0.00000 2.09404 A27 2.08711 -0.00000 0.00002 -0.00001 0.00001 2.08712 A28 2.11037 -0.00000 -0.00001 0.00001 -0.00000 2.11037 A29 2.09175 -0.00000 -0.00005 0.00004 -0.00001 2.09174 A30 2.08101 0.00000 0.00006 -0.00004 0.00002 2.08103 A31 2.15356 0.00000 0.00001 0.00003 0.00004 2.15360 A32 2.07237 -0.00000 -0.00000 -0.00002 -0.00002 2.07234 A33 2.05726 -0.00000 -0.00000 -0.00001 -0.00001 2.05724 A34 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11036 A35 2.09169 0.00000 0.00001 0.00001 0.00002 2.09171 A36 2.08109 -0.00000 -0.00001 -0.00001 -0.00002 2.08107 A37 2.10201 0.00000 0.00000 0.00001 0.00001 2.10202 A38 2.08712 -0.00000 0.00001 -0.00001 -0.00000 2.08712 A39 2.09404 -0.00000 -0.00001 0.00000 -0.00001 2.09403 A40 2.08429 -0.00000 0.00000 -0.00001 -0.00000 2.08429 A41 2.09857 -0.00000 -0.00000 -0.00001 -0.00001 2.09856 A42 2.10031 0.00000 0.00000 0.00001 0.00002 2.10033 A43 2.09553 -0.00000 -0.00000 -0.00000 -0.00000 2.09553 A44 2.09755 0.00000 -0.00001 0.00002 0.00001 2.09756 A45 2.09010 -0.00000 0.00001 -0.00002 -0.00001 2.09010 A46 2.11688 0.00000 0.00000 0.00001 0.00001 2.11689 A47 2.07729 -0.00000 -0.00002 0.00001 -0.00001 2.07728 A48 2.08901 -0.00000 0.00001 -0.00002 -0.00000 2.08900 D1 -3.09090 -0.00114 0.00008 -0.00003 0.00005 -3.09085 D2 -0.07637 0.00114 0.00015 -0.00009 0.00006 -0.07631 D3 0.05220 -0.00114 0.00014 0.00003 0.00017 0.05237 D4 3.06673 0.00114 0.00021 -0.00003 0.00018 3.06691 D5 -0.12146 0.00000 0.00134 0.00006 0.00140 -0.12006 D6 3.01985 0.00000 0.00132 0.00004 0.00135 3.02121 D7 3.01866 0.00000 0.00128 -0.00000 0.00128 3.01994 D8 -0.12321 0.00000 0.00126 -0.00003 0.00123 -0.12198 D9 -1.46608 0.00450 -0.00000 0.00000 0.00000 -1.46608 D10 1.79819 0.00229 -0.00008 0.00011 0.00002 1.79821 D11 1.79813 0.00229 -0.00007 0.00006 -0.00001 1.79812 D12 -1.22079 0.00008 -0.00015 0.00016 0.00001 -1.22078 D13 -3.09066 -0.00114 -0.00004 0.00001 -0.00003 -3.09069 D14 0.05268 -0.00114 -0.00015 0.00005 -0.00010 0.05258 D15 -0.07619 0.00114 0.00004 -0.00010 -0.00006 -0.07625 D16 3.06715 0.00114 -0.00006 -0.00006 -0.00012 3.06703 D17 3.02276 -0.00000 -0.00076 0.00000 -0.00075 3.02201 D18 -0.11843 -0.00000 -0.00078 0.00001 -0.00077 -0.11919 D19 -0.12053 -0.00000 -0.00065 -0.00004 -0.00069 -0.12122 D20 3.02146 -0.00000 -0.00067 -0.00003 -0.00070 3.02076 D21 -3.13235 0.00000 0.00003 0.00001 0.00004 -3.13231 D22 0.00546 -0.00000 -0.00000 0.00001 0.00001 0.00547 D23 0.00886 0.00000 0.00005 0.00000 0.00005 0.00892 D24 -3.13651 -0.00000 0.00002 0.00000 0.00002 -3.13649 D25 3.13228 -0.00000 -0.00002 -0.00002 -0.00003 3.13225 D26 -0.01959 0.00000 -0.00007 -0.00001 -0.00007 -0.01967 D27 -0.00891 0.00000 -0.00004 -0.00001 -0.00005 -0.00896 D28 3.12240 0.00000 -0.00009 0.00000 -0.00009 3.12231 D29 -0.00330 -0.00000 -0.00003 0.00000 -0.00002 -0.00333 D30 3.13959 -0.00000 -0.00003 -0.00000 -0.00003 3.13957 D31 -3.14109 0.00000 0.00001 0.00001 0.00001 -3.14108 D32 0.00181 -0.00000 0.00001 0.00000 0.00001 0.00182 D33 -0.00244 -0.00000 -0.00001 -0.00001 -0.00002 -0.00245 D34 -3.13939 -0.00000 0.00000 0.00000 0.00001 -3.13938 D35 3.13784 0.00000 -0.00001 -0.00001 -0.00001 3.13783 D36 0.00090 0.00000 0.00000 0.00001 0.00001 0.00091 D37 0.00237 0.00000 0.00001 0.00001 0.00002 0.00239 D38 -3.13415 -0.00000 0.00003 0.00001 0.00004 -3.13411 D39 3.13932 0.00000 0.00000 -0.00001 -0.00000 3.13931 D40 0.00280 -0.00000 0.00002 -0.00001 0.00001 0.00281 D41 0.00345 -0.00000 0.00001 0.00000 0.00001 0.00346 D42 -3.12793 -0.00000 0.00006 -0.00001 0.00005 -3.12788 D43 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D44 0.00861 -0.00000 0.00005 -0.00001 0.00004 0.00864 D45 3.13215 0.00000 0.00008 -0.00001 0.00007 3.13222 D46 -0.01996 0.00000 0.00020 -0.00003 0.00018 -0.01979 D47 -0.00917 0.00000 0.00010 0.00001 0.00012 -0.00905 D48 3.12191 0.00000 0.00022 0.00000 0.00022 3.12213 D49 -3.13220 -0.00000 -0.00009 0.00001 -0.00007 -3.13228 D50 0.00549 0.00000 -0.00003 0.00002 -0.00001 0.00548 D51 0.00912 -0.00000 -0.00011 -0.00001 -0.00012 0.00901 D52 -3.13637 -0.00000 -0.00005 -0.00000 -0.00005 -3.13642 D53 0.00355 -0.00000 -0.00003 -0.00002 -0.00005 0.00350 D54 3.13997 -0.00000 0.00002 -0.00002 0.00000 3.13997 D55 -3.12759 -0.00000 -0.00015 -0.00000 -0.00015 -3.12774 D56 0.00883 -0.00000 -0.00010 -0.00000 -0.00010 0.00873 D57 0.00242 0.00000 -0.00003 0.00001 -0.00002 0.00240 D58 3.13926 -0.00000 0.00002 0.00000 0.00002 3.13928 D59 -3.13398 0.00000 -0.00008 0.00001 -0.00007 -3.13405 D60 0.00286 -0.00000 -0.00003 0.00000 -0.00003 0.00283 D61 -0.00249 -0.00000 0.00003 -0.00001 0.00002 -0.00247 D62 3.13779 -0.00000 0.00002 -0.00000 0.00002 3.13781 D63 -3.13933 0.00000 -0.00002 0.00000 -0.00002 -3.13935 D64 0.00095 -0.00000 -0.00002 0.00001 -0.00002 0.00094 D65 -0.00341 0.00000 0.00004 0.00001 0.00005 -0.00336 D66 -3.14108 -0.00000 -0.00001 0.00000 -0.00001 -3.14110 D67 3.13949 0.00000 0.00005 0.00000 0.00005 3.13953 D68 0.00182 0.00000 -0.00001 -0.00001 -0.00002 0.00180 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002801 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-6.822662D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266810 -0.422494 0.078333 2 6 0 0.918840 0.149891 -0.190377 3 6 0 2.172664 -0.151654 0.533800 4 6 0 2.533096 0.422043 1.694208 5 6 0 3.784081 0.219996 2.441381 6 6 0 4.037296 1.025031 3.565906 7 6 0 5.210447 0.886458 4.306207 8 6 0 6.159790 -0.067619 3.939324 9 6 0 5.921400 -0.881674 2.827719 10 6 0 4.749716 -0.742033 2.089922 11 1 0 4.578662 -1.393410 1.237637 12 1 0 6.651754 -1.632765 2.537899 13 1 0 7.074798 -0.180855 4.514355 14 1 0 5.381473 1.523388 5.170146 15 1 0 3.301426 1.771256 3.857131 16 1 0 1.831903 1.119495 2.152408 17 6 0 -1.539124 -0.220081 -0.631819 18 6 0 -1.716793 0.741673 -1.644202 19 6 0 -2.941349 0.881699 -2.290390 20 6 0 -4.023736 0.068355 -1.940998 21 6 0 -3.867573 -0.885402 -0.934964 22 6 0 -2.640126 -1.024366 -0.288764 23 1 0 -2.524994 -1.770315 0.494481 24 1 0 -4.701704 -1.521762 -0.651072 25 1 0 -4.979050 0.181908 -2.446174 26 1 0 -3.054957 1.632571 -3.068103 27 1 0 -0.892760 1.392572 -1.922135 28 1 0 -0.313677 -1.118989 0.915446 29 1 0 1.019587 0.798048 -1.063576 30 1 0 2.878056 -0.800965 0.010773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343725 0.000000 3 C 2.496365 1.478998 0.000000 4 C 3.341223 2.496307 1.343721 0.000000 5 C 4.733552 3.891102 2.524610 1.471073 0.000000 6 C 5.725716 4.959869 3.749014 2.475776 1.405972 7 C 7.041918 6.259368 4.953468 3.769141 2.440546 8 C 7.505623 6.676024 5.244219 4.293393 2.823216 9 C 6.787040 5.932843 4.455111 3.803304 2.435377 10 C 5.414252 4.546526 3.067778 2.534771 1.407648 11 H 5.075949 4.220817 2.797529 2.772844 2.164125 12 H 7.441825 6.594517 5.125656 4.679465 3.415492 13 H 8.581136 7.754980 6.314791 5.379942 3.909824 14 H 7.849594 7.108924 5.882000 4.626917 3.420037 15 H 5.641291 4.968689 4.002026 2.662507 2.154927 16 H 3.329281 2.694895 2.086103 1.089981 2.168779 17 C 1.471078 2.524547 3.891108 4.733466 6.162365 18 C 2.534731 3.067634 4.546384 5.413751 6.871954 19 C 3.803279 4.454959 5.932706 6.786594 8.249784 20 C 4.293381 5.244080 6.675957 7.505456 8.954901 21 C 3.769158 4.953383 6.259403 7.042055 8.436198 22 C 2.475811 3.748974 4.959959 5.725951 7.090316 23 H 2.662554 4.002027 4.968863 5.641813 6.896100 24 H 4.626954 5.881937 7.109012 7.849908 9.198127 25 H 5.379930 6.314646 7.754904 8.580954 10.034048 26 H 4.679435 5.125496 6.594330 7.441191 8.895067 27 H 2.772751 2.797344 4.220553 5.075071 6.502926 28 H 1.089981 2.086145 2.695048 3.329469 4.573071 29 H 2.109147 1.092124 2.187037 3.168195 4.501255 30 H 3.168278 2.187033 1.092127 2.109194 2.787669 6 7 8 9 10 6 C 0.000000 7 C 1.394105 0.000000 8 C 2.416259 1.395033 0.000000 9 C 2.780340 2.411984 1.398278 0.000000 10 C 2.410101 2.788578 2.421452 1.391649 0.000000 11 H 3.400408 3.874670 3.399530 2.143171 1.086252 12 H 3.867308 3.398641 2.157708 1.086992 2.147519 13 H 3.402960 2.158307 1.086611 2.160142 3.405701 14 H 2.151455 1.086887 2.156850 3.400413 3.875439 15 H 1.087735 2.151487 3.399773 3.868073 3.396644 16 H 2.621194 4.013442 4.830416 4.602684 3.461621 17 C 7.089969 8.435949 8.954991 8.250183 6.872395 18 C 7.767565 9.133180 9.688719 8.998629 7.613199 19 C 9.111435 10.486510 11.069837 10.385222 8.998673 20 C 9.809254 11.178864 11.760139 11.070182 9.689092 21 C 9.294867 10.631078 11.179243 10.487221 9.133902 22 C 7.977875 9.294972 9.809721 9.112220 7.768374 23 H 7.766033 9.023566 9.496925 8.807681 7.518258 24 H 10.031908 11.341291 11.881007 11.196519 9.871695 25 H 10.869704 12.244055 12.841753 12.155861 10.773984 26 H 9.730325 11.101983 11.700694 11.029829 9.651781 27 H 7.386415 8.734845 9.285866 8.611973 7.245044 28 H 5.527452 6.784911 7.221841 6.526047 5.211472 29 H 5.530840 6.812172 7.224962 6.480078 5.121549 30 H 4.161379 5.170899 5.171179 4.147727 2.798115 11 12 13 14 15 11 H 0.000000 12 H 2.458797 0.000000 13 H 4.293934 2.488651 0.000000 14 H 4.961537 4.301586 2.490353 0.000000 15 H 4.302115 4.955041 4.298955 2.472254 0.000000 16 H 3.833560 5.563677 5.895562 4.676465 2.343155 17 C 6.503758 8.895688 10.034157 9.197671 6.895435 18 C 7.245435 9.651969 10.773623 9.870755 7.517130 19 C 8.612413 11.030074 12.155525 11.195568 8.806565 20 C 9.286642 11.701300 12.841773 11.880381 9.496114 21 C 8.735969 11.102954 12.244467 11.341054 9.023113 22 C 7.387624 9.731353 10.870199 10.031790 7.765694 23 H 7.152361 9.402510 10.528142 9.758204 7.602455 24 H 9.471477 11.793340 12.929256 12.034533 9.757969 25 H 10.363491 12.783178 13.923930 12.928587 10.527297 26 H 9.271898 11.675184 12.782571 11.792117 9.401155 27 H 6.905238 9.271691 10.362724 9.470140 7.150840 28 H 4.910610 7.170324 8.271747 7.584152 5.484159 29 H 4.771277 7.113422 8.290787 7.642739 5.510652 30 H 2.179047 4.617256 6.187037 6.187798 4.646508 16 17 18 19 20 16 H 0.000000 17 C 4.572768 0.000000 18 C 5.210589 1.407642 0.000000 19 C 6.525254 2.435367 1.391655 0.000000 20 C 7.221452 2.823197 2.421452 1.398272 0.000000 21 C 6.784947 2.440538 2.788593 2.411995 1.395043 22 C 5.527613 1.405976 2.410114 2.780346 2.416255 23 H 5.484731 2.154929 3.396651 3.868079 3.399778 24 H 7.584442 3.420038 3.875453 3.400417 2.156855 25 H 8.271343 3.909805 3.405704 2.160139 1.086611 26 H 7.169266 3.415486 2.147528 1.086992 2.157700 27 H 4.909201 2.164105 1.086254 2.143204 3.399547 28 H 3.338322 2.168821 3.461588 4.602695 4.830486 29 H 3.332528 2.787473 2.797871 4.147420 5.170825 30 H 3.060915 4.501314 5.121651 6.480138 7.224947 21 22 23 24 25 21 C 0.000000 22 C 1.394099 0.000000 23 H 2.151489 1.087736 0.000000 24 H 1.086886 2.151458 2.472274 0.000000 25 H 2.158307 3.402951 4.298955 2.490342 0.000000 26 H 3.398649 3.867314 4.955048 4.301585 2.488645 27 H 3.874686 3.400408 4.302101 4.961552 4.293961 28 H 4.013572 2.621344 2.343365 4.676643 5.895636 29 H 5.170579 4.161134 4.646299 6.187476 6.186668 30 H 6.812126 5.530820 5.510587 7.642666 8.290763 26 27 28 29 30 26 H 0.000000 27 H 2.458849 0.000000 28 H 5.563664 3.833424 0.000000 29 H 4.616976 2.178911 3.060907 0.000000 30 H 7.113523 4.771455 3.332676 2.676747 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4041937 0.1446425 0.1446260 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 869.7035464067 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000014 -0.000009 -0.000024 Rot= 1.000000 0.000009 0.000005 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) = -618.102686080 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000886443 0.003174714 0.002855690 2 6 0.000300958 -0.006421214 -0.003191243 3 6 0.002617528 0.006414054 -0.001867968 4 6 -0.002032789 -0.003166434 0.002204110 5 6 -0.000000911 -0.000002954 -0.000003105 6 6 0.000002522 0.000001407 0.000002281 7 6 -0.000002901 0.000001778 -0.000000360 8 6 0.000001139 -0.000002242 -0.000002204 9 6 0.000001207 0.000001292 0.000002875 10 6 -0.000001538 0.000000646 -0.000000171 11 1 -0.000000640 -0.000000014 -0.000000357 12 1 -0.000000423 -0.000000231 -0.000000170 13 1 -0.000000227 0.000000653 0.000000329 14 1 -0.000000002 0.000000540 -0.000000197 15 1 -0.000000157 0.000000474 -0.000000227 16 1 -0.000000053 -0.000000075 -0.000000430 17 6 0.000000561 -0.000001228 0.000003598 18 6 -0.000002582 0.000000706 -0.000002837 19 6 0.000002820 0.000000171 0.000000365 20 6 -0.000001434 -0.000003065 0.000001529 21 6 -0.000002188 0.000001492 -0.000002222 22 6 0.000002970 0.000001695 0.000000322 23 1 -0.000000920 -0.000000268 0.000000141 24 1 0.000000367 -0.000000386 0.000000688 25 1 0.000000114 0.000000014 -0.000000173 26 1 0.000000537 -0.000000194 -0.000000216 27 1 -0.000001242 -0.000000102 -0.000000698 28 1 -0.000000123 -0.000000158 -0.000000557 29 1 0.000002156 -0.000001302 0.000000218 30 1 0.000001692 0.000000228 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421214 RMS 0.001251771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004500995 RMS 0.000529375 Search for a local minimum. Step number 9 out of a maximum of 157 on scan point 24 out of 31 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 2 3 4 5 6 7 8 9 DE= -7.33D-09 DEPred=-6.82D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.06D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00102 0.00107 0.00898 0.01588 0.01640 Eigenvalues --- 0.01754 0.01757 0.01762 0.01763 0.01913 Eigenvalues --- 0.02008 0.02097 0.02152 0.02222 0.02335 Eigenvalues --- 0.02422 0.02445 0.02505 0.02599 0.02653 Eigenvalues --- 0.02684 0.02706 0.02774 0.02844 0.03009 Eigenvalues --- 0.03224 0.11863 0.12080 0.12775 0.13679 Eigenvalues --- 0.14020 0.14787 0.15153 0.15578 0.15766 Eigenvalues --- 0.15957 0.15975 0.16001 0.16015 0.16054 Eigenvalues --- 0.16410 0.17035 0.19539 0.20623 0.21693 Eigenvalues --- 0.21997 0.22051 0.22279 0.22428 0.23368 Eigenvalues --- 0.24102 0.26780 0.32164 0.33278 0.33557 Eigenvalues --- 0.34675 0.34787 0.34803 0.34806 0.34810 Eigenvalues --- 0.34815 0.34817 0.34825 0.34829 0.34846 Eigenvalues --- 0.34921 0.35062 0.35243 0.35664 0.37454 Eigenvalues --- 0.38328 0.38421 0.39456 0.40176 0.40912 Eigenvalues --- 0.41912 0.42061 0.43045 0.44281 0.44945 Eigenvalues --- 0.49405 0.61071 0.644211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.20502499D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.09642 -0.09642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010225 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53927 0.00000 0.00000 0.00000 0.00000 2.53928 R2 2.77993 0.00000 -0.00000 -0.00000 -0.00000 2.77993 R3 2.05977 -0.00000 -0.00000 -0.00000 -0.00000 2.05976 R4 2.79490 -0.00000 0.00000 -0.00000 -0.00000 2.79490 R5 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R6 2.53926 0.00000 0.00000 0.00001 0.00001 2.53927 R7 2.06382 0.00000 0.00000 -0.00000 0.00000 2.06382 R8 2.77992 -0.00000 -0.00000 -0.00000 -0.00000 2.77992 R9 2.05977 -0.00000 0.00000 -0.00000 -0.00000 2.05976 R10 2.65690 0.00000 0.00000 0.00000 0.00000 2.65691 R11 2.66007 -0.00000 -0.00000 -0.00000 -0.00000 2.66007 R12 2.63448 -0.00000 -0.00000 -0.00000 -0.00000 2.63447 R13 2.05552 0.00000 -0.00000 0.00000 0.00000 2.05552 R14 2.63623 0.00000 0.00000 0.00001 0.00001 2.63624 R15 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R16 2.64236 -0.00000 -0.00000 -0.00000 -0.00000 2.64236 R17 2.05340 -0.00000 0.00000 -0.00000 -0.00000 2.05340 R18 2.62984 0.00000 0.00000 0.00000 0.00000 2.62984 R19 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R20 2.05272 0.00000 -0.00000 0.00000 0.00000 2.05272 R21 2.66006 0.00000 0.00000 0.00000 0.00000 2.66006 R22 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R23 2.62985 -0.00000 -0.00000 -0.00000 -0.00000 2.62984 R24 2.05272 -0.00000 -0.00000 -0.00000 -0.00000 2.05272 R25 2.64235 0.00000 -0.00000 0.00000 0.00000 2.64235 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63625 -0.00000 0.00000 -0.00001 -0.00001 2.63624 R28 2.05340 0.00000 -0.00000 -0.00000 -0.00000 2.05340 R29 2.63446 0.00000 -0.00000 0.00000 0.00000 2.63447 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 2.22433 0.00001 0.00000 0.00002 0.00003 2.22436 A2 2.05298 -0.00000 -0.00000 -0.00001 -0.00001 2.05297 A3 2.00588 -0.00000 -0.00000 -0.00001 -0.00001 2.00586 A4 2.16912 0.00006 -0.00000 -0.00002 -0.00002 2.16910 A5 2.08758 0.00024 0.00000 0.00002 0.00002 2.08761 A6 2.02004 -0.00007 -0.00000 0.00000 -0.00000 2.02004 A7 2.16904 0.00007 0.00000 -0.00000 -0.00000 2.16904 A8 2.02003 -0.00007 -0.00000 0.00002 0.00002 2.02005 A9 2.08766 0.00023 -0.00000 -0.00001 -0.00001 2.08765 A10 2.22444 -0.00000 -0.00000 -0.00003 -0.00003 2.22441 A11 2.05292 0.00000 0.00000 0.00001 0.00001 2.05293 A12 2.00582 0.00000 0.00000 0.00002 0.00002 2.00584 A13 2.07231 0.00000 0.00000 0.00001 0.00001 2.07232 A14 2.15366 -0.00000 -0.00000 -0.00001 -0.00001 2.15364 A15 2.05722 0.00000 0.00000 0.00000 0.00000 2.05723 A16 2.11690 -0.00000 -0.00000 -0.00000 -0.00000 2.11690 A17 2.07729 0.00000 -0.00000 0.00000 0.00000 2.07729 A18 2.08899 0.00000 0.00000 0.00000 0.00000 2.08899 A19 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09554 A20 2.09008 -0.00000 0.00000 -0.00000 0.00000 2.09008 A21 2.09757 0.00000 -0.00000 -0.00000 -0.00000 2.09757 A22 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A23 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A24 2.09855 0.00000 -0.00000 0.00000 0.00000 2.09856 A25 2.10202 -0.00000 -0.00000 -0.00000 -0.00000 2.10202 A26 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09404 A27 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A28 2.11037 -0.00000 -0.00000 -0.00000 -0.00000 2.11037 A29 2.09174 -0.00000 -0.00000 -0.00001 -0.00001 2.09173 A30 2.08103 0.00000 0.00000 0.00001 0.00001 2.08104 A31 2.15360 0.00000 0.00000 0.00001 0.00002 2.15362 A32 2.07234 -0.00000 -0.00000 -0.00001 -0.00001 2.07233 A33 2.05724 -0.00000 -0.00000 -0.00001 -0.00001 2.05724 A34 2.11036 0.00000 0.00000 0.00000 0.00000 2.11036 A35 2.09171 0.00000 0.00000 0.00001 0.00001 2.09172 A36 2.08107 -0.00000 -0.00000 -0.00001 -0.00001 2.08106 A37 2.10202 0.00000 0.00000 0.00000 0.00000 2.10203 A38 2.08712 -0.00000 -0.00000 -0.00000 -0.00001 2.08712 A39 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09403 A40 2.08429 -0.00000 -0.00000 -0.00000 -0.00000 2.08429 A41 2.09856 0.00000 -0.00000 -0.00000 -0.00000 2.09855 A42 2.10033 0.00000 0.00000 0.00000 0.00001 2.10033 A43 2.09553 -0.00000 -0.00000 -0.00000 -0.00000 2.09552 A44 2.09756 0.00000 0.00000 0.00001 0.00001 2.09757 A45 2.09010 -0.00000 -0.00000 -0.00001 -0.00001 2.09009 A46 2.11689 0.00000 0.00000 0.00001 0.00001 2.11690 A47 2.07728 0.00000 -0.00000 0.00000 0.00000 2.07729 A48 2.08900 -0.00000 -0.00000 -0.00001 -0.00001 2.08899 D1 -3.09085 -0.00114 0.00000 -0.00002 -0.00001 -3.09087 D2 -0.07631 0.00114 0.00001 -0.00003 -0.00003 -0.07634 D3 0.05237 -0.00114 0.00002 -0.00002 0.00000 0.05237 D4 3.06691 0.00114 0.00002 -0.00003 -0.00001 3.06690 D5 -0.12006 0.00000 0.00013 -0.00002 0.00012 -0.11994 D6 3.02121 0.00000 0.00013 -0.00002 0.00011 3.02132 D7 3.01994 -0.00000 0.00012 -0.00002 0.00010 3.02004 D8 -0.12198 -0.00000 0.00012 -0.00002 0.00010 -0.12188 D9 -1.46608 0.00450 0.00000 0.00000 0.00000 -1.46607 D10 1.79821 0.00229 0.00000 0.00002 0.00002 1.79823 D11 1.79812 0.00229 -0.00000 0.00002 0.00001 1.79813 D12 -1.22078 0.00008 0.00000 0.00003 0.00003 -1.22074 D13 -3.09069 -0.00114 -0.00000 -0.00001 -0.00001 -3.09070 D14 0.05258 -0.00114 -0.00001 -0.00000 -0.00001 0.05257 D15 -0.07625 0.00114 -0.00001 -0.00003 -0.00003 -0.07628 D16 3.06703 0.00114 -0.00001 -0.00002 -0.00003 3.06700 D17 3.02201 0.00000 -0.00007 -0.00003 -0.00011 3.02191 D18 -0.11919 0.00000 -0.00007 -0.00003 -0.00011 -0.11930 D19 -0.12122 -0.00000 -0.00007 -0.00004 -0.00011 -0.12133 D20 3.02076 -0.00000 -0.00007 -0.00004 -0.00011 3.02065 D21 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 0.00892 -0.00000 0.00001 -0.00000 0.00001 0.00892 D24 -3.13649 -0.00000 0.00000 0.00000 0.00000 -3.13649 D25 3.13225 -0.00000 -0.00000 -0.00000 -0.00000 3.13225 D26 -0.01967 0.00000 -0.00001 -0.00000 -0.00001 -0.01968 D27 -0.00896 0.00000 -0.00000 0.00000 -0.00000 -0.00897 D28 3.12231 0.00000 -0.00001 -0.00000 -0.00001 3.12230 D29 -0.00333 0.00000 -0.00000 0.00000 -0.00000 -0.00333 D30 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D31 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D32 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D33 -0.00245 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D34 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13937 D35 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D36 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D37 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D38 -3.13411 -0.00000 0.00000 0.00000 0.00001 -3.13411 D39 3.13931 0.00000 -0.00000 -0.00000 -0.00000 3.13931 D40 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D41 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D42 -3.12788 -0.00000 0.00000 0.00000 0.00001 -3.12787 D43 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D44 0.00864 -0.00000 0.00000 0.00000 0.00000 0.00865 D45 3.13222 -0.00000 0.00001 -0.00001 0.00000 3.13222 D46 -0.01979 -0.00000 0.00002 -0.00001 0.00000 -0.01978 D47 -0.00905 -0.00000 0.00001 -0.00000 0.00001 -0.00904 D48 3.12213 -0.00000 0.00002 -0.00001 0.00001 3.12214 D49 -3.13228 0.00000 -0.00001 0.00001 0.00000 -3.13228 D50 0.00548 0.00000 -0.00000 0.00000 0.00000 0.00548 D51 0.00901 0.00000 -0.00001 0.00001 -0.00000 0.00900 D52 -3.13642 -0.00000 -0.00000 -0.00000 -0.00001 -3.13643 D53 0.00350 -0.00000 -0.00000 -0.00000 -0.00001 0.00349 D54 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D55 -3.12774 0.00000 -0.00001 0.00001 -0.00001 -3.12775 D56 0.00873 0.00000 -0.00001 0.00000 -0.00001 0.00872 D57 0.00240 0.00000 -0.00000 0.00000 0.00000 0.00240 D58 3.13928 -0.00000 0.00000 -0.00000 0.00000 3.13928 D59 -3.13405 0.00000 -0.00001 0.00001 -0.00000 -3.13405 D60 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D61 -0.00247 -0.00000 0.00000 -0.00000 -0.00000 -0.00247 D62 3.13781 -0.00000 0.00000 -0.00000 0.00000 3.13782 D63 -3.13935 0.00000 -0.00000 0.00000 -0.00000 -3.13935 D64 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D65 -0.00336 -0.00000 0.00000 -0.00000 0.00000 -0.00336 D66 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14109 D67 3.13953 -0.00000 0.00000 -0.00000 -0.00000 3.13953 D68 0.00180 0.00000 -0.00000 0.00000 0.00000 0.00180 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-6.019822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3437 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4711 -DE/DX = 0.0 ! ! R3 R(1,28) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.479 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3437 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0921 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4711 -DE/DX = 0.0 ! ! R9 R(4,16) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.406 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4076 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.395 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4076 -DE/DX = 0.0 ! ! R22 R(17,22) 1.406 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3917 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.395 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3941 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.4446 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.627 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.9284 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.2815 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.6098 -DE/DX = 0.0002 ! ! A6 A(3,2,29) 115.7399 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.2768 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.7393 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.6144 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 127.4511 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.6236 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.9252 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7344 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3953 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8703 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2895 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0198 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6903 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0653 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.753 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1817 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4204 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3408 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2382 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.437 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9794 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5829 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9153 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8479 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2342 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3921 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7365 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8714 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9144 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8463 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2366 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.437 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5832 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9792 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4211 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2384 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.34 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0648 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1813 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7539 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2891 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0196 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.691 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -177.0929 -DE/DX = -0.0011 ! ! D2 D(17,1,2,29) -4.3723 -DE/DX = 0.0011 ! ! D3 D(28,1,2,3) 3.0004 -DE/DX = -0.0011 ! ! D4 D(28,1,2,29) 175.721 -DE/DX = 0.0011 ! ! D5 D(2,1,17,18) -6.879 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 173.1024 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 173.0298 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -6.9888 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -83.9999 -DE/DX = 0.0045 ! ! D10 D(1,2,3,30) 103.03 -DE/DX = 0.0023 ! ! D11 D(29,2,3,4) 103.0247 -DE/DX = 0.0023 ! ! D12 D(29,2,3,30) -69.9454 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -177.0835 -DE/DX = -0.0011 ! ! D14 D(2,3,4,16) 3.0129 -DE/DX = -0.0011 ! ! D15 D(30,3,4,5) -4.3688 -DE/DX = 0.0011 ! ! D16 D(30,3,4,16) 175.7276 -DE/DX = 0.0011 ! ! D17 D(3,4,5,6) 173.1486 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -6.8293 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -6.9455 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 173.0766 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.4682 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.3132 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.5109 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.7077 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.4647 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.1268 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.5134 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.8952 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1906 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8839 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9705 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.104 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.1406 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.873 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7845 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0521 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1367 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.5715 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.8694 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.1612 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.1981 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.214 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9074 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.4953 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.4629 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.1338 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.5186 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.8847 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.4664 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.314 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.516 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.7036 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.2005 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9068 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.2064 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.4999 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1374 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.8675 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.5677 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.1623 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.1415 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.7835 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8713 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0537 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1926 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9716 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.882 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.05196629 RMS(Int)= 0.01234734 Iteration 2 RMS(Cart)= 0.00244315 RMS(Int)= 0.01232157 Iteration 3 RMS(Cart)= 0.00001790 RMS(Int)= 0.01232157 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.01232157 Iteration 1 RMS(Cart)= 0.02737378 RMS(Int)= 0.00627729 Iteration 2 RMS(Cart)= 0.01386036 RMS(Int)= 0.00701776 Iteration 3 RMS(Cart)= 0.00704334 RMS(Int)= 0.00786379 Iteration 4 RMS(Cart)= 0.00358523 RMS(Int)= 0.00838015 Iteration 5 RMS(Cart)= 0.00182647 RMS(Int)= 0.00866115 Iteration 6 RMS(Cart)= 0.00093086 RMS(Int)= 0.00880852 Iteration 7 RMS(Cart)= 0.00047451 RMS(Int)= 0.00888467 Iteration 8 RMS(Cart)= 0.00024191 RMS(Int)= 0.00892375 Iteration 9 RMS(Cart)= 0.00012333 RMS(Int)= 0.00894374 Iteration 10 RMS(Cart)= 0.00006288 RMS(Int)= 0.00895395 Iteration 11 RMS(Cart)= 0.00003206 RMS(Int)= 0.00895916 Iteration 12 RMS(Cart)= 0.00001635 RMS(Int)= 0.00896182 Iteration 13 RMS(Cart)= 0.00000833 RMS(Int)= 0.00896317 Iteration 14 RMS(Cart)= 0.00000425 RMS(Int)= 0.00896386 Iteration 15 RMS(Cart)= 0.00000217 RMS(Int)= 0.00896421 Iteration 16 RMS(Cart)= 0.00000110 RMS(Int)= 0.00896439 Iteration 17 RMS(Cart)= 0.00000056 RMS(Int)= 0.00896448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207371 -0.399486 0.039092 2 6 0 0.981901 0.119630 -0.310974 3 6 0 2.245629 -0.121313 0.418886 4 6 0 2.537305 0.399079 1.623255 5 6 0 3.765907 0.203476 2.408423 6 6 0 3.942565 0.952653 3.585398 7 6 0 5.091130 0.817751 4.364047 8 6 0 6.092161 -0.076620 3.983643 9 6 0 5.930173 -0.834959 2.819668 10 6 0 4.782930 -0.699077 2.043633 11 1 0 4.671538 -1.307225 1.150162 12 1 0 6.701276 -1.539654 2.518515 13 1 0 6.988295 -0.186845 4.588308 14 1 0 5.202624 1.410816 5.268349 15 1 0 3.166093 1.652193 3.887459 16 1 0 1.790947 1.041715 2.090654 17 6 0 -1.501430 -0.203537 -0.632654 18 6 0 -1.693338 0.698629 -1.696267 19 6 0 -2.938835 0.834850 -2.302114 20 6 0 -4.028341 0.077288 -1.860269 21 6 0 -3.857956 -0.816650 -0.802664 22 6 0 -2.609538 -0.951895 -0.196983 23 1 0 -2.483427 -1.651078 0.626877 24 1 0 -4.697236 -1.409098 -0.446951 25 1 0 -4.999915 0.187802 -2.334248 26 1 0 -3.063066 1.539239 -3.120827 27 1 0 -0.863500 1.306250 -2.046569 28 1 0 -0.239541 -1.041219 0.919793 29 1 0 1.061249 0.751326 -1.198372 30 1 0 2.974108 -0.754042 -0.092768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344022 0.000000 3 C 2.497765 1.479107 0.000000 4 C 3.268108 2.497722 1.344019 0.000000 5 C 4.665215 3.892665 2.524874 1.471126 0.000000 6 C 5.623748 4.963988 3.749639 2.476127 1.406324 7 C 6.947015 6.263302 4.954091 3.769516 2.440905 8 C 7.439613 6.678099 5.244550 4.293568 2.823337 9 C 6.752088 5.932753 4.455212 3.803395 2.435471 10 C 5.386190 4.545578 3.067818 2.534856 1.407838 11 H 5.085491 4.217138 2.797532 2.773129 2.164626 12 H 7.428117 6.593215 5.125712 4.679619 3.415701 13 H 8.515762 7.757168 6.315161 5.380163 3.909991 14 H 7.738887 7.114106 5.882901 4.627553 3.420673 15 H 5.513581 4.974563 4.002946 2.663134 2.155483 16 H 3.206126 2.696778 2.086666 1.090179 2.168891 17 C 1.471131 2.524847 3.892679 4.665153 6.095790 18 C 2.534842 3.067765 4.545507 5.385842 6.848139 19 C 3.803383 4.455149 5.932685 6.751780 8.218355 20 C 4.293565 5.244486 6.678075 7.439503 8.887517 21 C 3.769529 4.954048 6.263339 6.947117 8.335168 22 C 2.476145 3.749613 4.964051 5.623912 6.983503 23 H 2.663157 4.002933 4.974676 5.513951 6.757770 24 H 4.627574 5.882864 7.114171 7.739111 9.076251 25 H 5.380160 6.315094 7.757139 8.515642 9.966585 26 H 4.679609 5.125654 6.593121 7.427681 8.887730 27 H 2.773088 2.797474 4.217000 5.084884 6.518778 28 H 1.090180 2.086691 2.696888 3.206274 4.450719 29 H 2.113074 1.092158 2.186270 3.203810 4.541396 30 H 3.203890 2.186277 1.092163 2.113108 2.792802 6 7 8 9 10 6 C 0.000000 7 C 1.394165 0.000000 8 C 2.416355 1.395232 0.000000 9 C 2.780736 2.412582 1.398626 0.000000 10 C 2.410699 2.789279 2.421813 1.391712 0.000000 11 H 3.401298 3.875647 3.400173 2.143466 1.086528 12 H 3.867858 3.399400 2.158261 1.087147 2.147588 13 H 3.403051 2.158412 1.086658 2.160500 3.406081 14 H 2.151740 1.087161 2.157362 3.401304 3.876414 15 H 1.087890 2.151557 3.399989 3.868623 3.397400 16 H 2.621383 4.013687 4.830582 4.602886 3.461868 17 C 6.983253 8.334981 8.887572 8.218635 6.848449 18 C 7.728125 9.097835 9.668319 8.992413 7.608054 19 C 9.057060 10.436395 11.040852 10.376908 8.992447 20 C 9.693137 11.065945 11.687582 11.041106 9.668593 21 C 9.123247 10.461945 11.066219 10.436910 9.098359 22 C 7.801523 9.123318 9.693467 9.057622 7.728703 23 H 7.538278 8.799742 9.342778 8.732872 7.464144 24 H 9.822620 11.131786 11.739538 11.132935 9.827547 25 H 10.751519 12.128198 12.767922 12.127478 10.754369 26 H 9.715781 11.092106 11.700542 11.036515 9.656157 27 H 7.412310 8.763119 9.308975 8.626647 7.254878 28 H 5.345184 6.613222 7.099865 6.458904 5.158032 29 H 5.588110 6.869123 7.269721 6.509022 5.144431 30 H 4.168888 5.178370 5.176706 4.150561 2.799833 11 12 13 14 15 11 H 0.000000 12 H 2.458912 0.000000 13 H 4.294585 2.489280 0.000000 14 H 4.962788 4.302652 2.490702 0.000000 15 H 4.303175 4.955746 4.299125 2.472363 0.000000 16 H 3.834038 5.563979 5.895766 4.676913 2.343548 17 C 6.519363 8.888164 9.966652 9.075920 6.757287 18 C 7.255154 9.656285 10.754101 9.826870 7.463334 19 C 8.626962 11.036688 12.127229 11.132250 8.732068 20 C 9.309536 11.700980 12.767936 11.739089 9.342194 21 C 8.763929 11.092806 12.128495 11.131617 8.799415 22 C 7.413172 9.716514 10.751870 9.822531 7.538027 23 H 7.182311 9.378138 10.370652 9.486508 7.311639 24 H 9.504476 11.778671 12.782776 11.773860 9.486335 25 H 10.388129 12.784807 13.848441 12.782294 10.370042 26 H 9.282662 11.688633 12.784365 11.777793 9.377167 27 H 6.905504 9.282510 10.387570 9.503516 7.181224 28 H 4.923670 7.139979 8.150434 7.385091 5.259264 29 H 4.773618 7.132583 8.336408 7.707424 5.577419 30 H 2.175351 4.618199 6.192567 6.196327 4.655001 16 17 18 19 20 16 H 0.000000 17 C 4.450484 0.000000 18 C 5.157395 1.407837 0.000000 19 C 6.458332 2.435463 1.391715 0.000000 20 C 7.099580 2.823328 2.421818 1.398625 0.000000 21 C 6.613238 2.440906 2.789295 2.412589 1.395236 22 C 5.345281 1.406326 2.410706 2.780733 2.416349 23 H 5.259663 2.155484 3.397405 3.868621 3.399986 24 H 7.385285 3.420677 3.876429 3.401310 2.157367 25 H 8.150137 3.909982 3.406085 2.160499 1.086658 26 H 7.139224 3.415697 2.147593 1.087147 2.158255 27 H 4.922670 2.164617 1.086529 2.143487 3.400187 28 H 3.135668 2.168909 3.461845 4.602881 4.830612 29 H 3.381490 2.792691 2.799719 4.150409 5.176520 30 H 3.064628 4.541473 5.144562 6.509123 7.269764 21 22 23 24 25 21 C 0.000000 22 C 1.394162 0.000000 23 H 2.151555 1.087890 0.000000 24 H 1.087160 2.151743 2.472369 0.000000 25 H 2.158412 3.403045 4.299122 2.490702 0.000000 26 H 3.399403 3.867855 4.955743 4.302652 2.489271 27 H 3.875663 3.401299 4.303169 4.962803 4.294602 28 H 4.013753 2.621460 2.343662 4.677003 5.895798 29 H 5.178195 4.168743 4.654869 6.196145 6.192373 30 H 6.869132 5.588122 5.577388 7.707403 8.336447 26 27 28 29 30 26 H 0.000000 27 H 2.458944 0.000000 28 H 5.563962 3.833959 0.000000 29 H 4.618076 2.175325 3.064620 0.000000 30 H 7.132725 4.773822 3.381611 2.673485 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3218383 0.1473452 0.1459307 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0804756839 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.003533 0.002754 -0.006117 Rot= 1.000000 -0.000258 0.000001 0.000441 Ang= -0.06 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) = -618.104195023 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880498 0.002799426 0.002398111 2 6 0.001692867 0.000410154 0.000796049 3 6 -0.001536662 -0.000412689 -0.001076607 4 6 -0.001635634 -0.002794658 0.001967318 5 6 0.000049570 0.000300308 -0.000234588 6 6 0.000011739 -0.000036058 -0.000106336 7 6 -0.000001796 -0.000093486 0.000025671 8 6 -0.000075464 -0.000050806 -0.000132911 9 6 -0.000005167 0.000070384 0.000143092 10 6 0.000005068 -0.000026059 0.000051165 11 1 0.000057789 0.000176422 0.000136681 12 1 -0.000057098 0.000081604 0.000060389 13 1 -0.000015071 0.000002349 -0.000038861 14 1 -0.000006096 -0.000114432 -0.000157244 15 1 0.000074481 -0.000051842 -0.000083666 16 1 0.000259648 0.000335870 -0.000477186 17 6 0.000177783 -0.000296673 -0.000157306 18 6 -0.000048586 0.000026505 0.000025178 19 6 -0.000120942 -0.000067221 0.000077604 20 6 0.000150229 0.000045862 0.000002445 21 6 -0.000021109 0.000095967 0.000007181 22 6 0.000088204 0.000034752 -0.000064975 23 1 0.000036328 0.000050006 -0.000106673 24 1 0.000138983 0.000115328 -0.000072930 25 1 0.000041694 -0.000002210 -0.000007003 26 1 -0.000022941 -0.000081388 0.000079387 27 1 -0.000146769 -0.000180410 0.000016782 28 1 0.000283940 -0.000336041 -0.000464308 29 1 0.000056512 -0.002702288 -0.001705702 30 1 0.001449001 0.002701325 -0.000900756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799426 RMS 0.000802821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834948 RMS 0.000502185 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 25 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00102 0.00107 0.00893 0.01587 0.01639 Eigenvalues --- 0.01754 0.01757 0.01762 0.01763 0.01909 Eigenvalues --- 0.02004 0.02096 0.02151 0.02221 0.02335 Eigenvalues --- 0.02422 0.02444 0.02504 0.02601 0.02654 Eigenvalues --- 0.02683 0.02707 0.02774 0.02836 0.03009 Eigenvalues --- 0.03224 0.11895 0.12069 0.12828 0.13675 Eigenvalues --- 0.14014 0.14789 0.15154 0.15582 0.15765 Eigenvalues --- 0.15961 0.15975 0.16001 0.16016 0.16062 Eigenvalues --- 0.16414 0.17038 0.19539 0.20617 0.21695 Eigenvalues --- 0.21997 0.22052 0.22279 0.22424 0.23368 Eigenvalues --- 0.24102 0.26780 0.32164 0.33279 0.33560 Eigenvalues --- 0.34675 0.34787 0.34803 0.34806 0.34810 Eigenvalues --- 0.34815 0.34817 0.34825 0.34829 0.34846 Eigenvalues --- 0.34921 0.35062 0.35243 0.35664 0.37458 Eigenvalues --- 0.38329 0.38423 0.39457 0.40177 0.40912 Eigenvalues --- 0.41912 0.42060 0.43045 0.44280 0.44944 Eigenvalues --- 0.49405 0.61073 0.644201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.48403066D-03 EMin= 1.02213598D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05455909 RMS(Int)= 0.00375689 Iteration 2 RMS(Cart)= 0.00677047 RMS(Int)= 0.00048367 Iteration 3 RMS(Cart)= 0.00008118 RMS(Int)= 0.00048296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048296 Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000352 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000375 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53983 -0.00011 0.00000 0.00114 0.00114 2.54097 R2 2.78004 -0.00018 0.00000 -0.00230 -0.00230 2.77773 R3 2.06014 -0.00019 0.00000 -0.00078 -0.00078 2.05936 R4 2.79511 -0.00164 0.00000 -0.00999 -0.00999 2.78511 R5 2.06388 -0.00017 0.00000 0.00004 0.00004 2.06392 R6 2.53983 -0.00011 0.00000 0.00125 0.00125 2.54108 R7 2.06389 -0.00018 0.00000 0.00002 0.00002 2.06391 R8 2.78003 -0.00018 0.00000 -0.00101 -0.00101 2.77902 R9 2.06014 -0.00018 0.00000 -0.00079 -0.00079 2.05935 R10 2.65757 -0.00027 0.00000 -0.00048 -0.00048 2.65709 R11 2.66043 -0.00011 0.00000 -0.00014 -0.00014 2.66029 R12 2.63459 -0.00009 0.00000 0.00023 0.00023 2.63482 R13 2.05581 -0.00011 0.00000 -0.00027 -0.00027 2.05554 R14 2.63661 -0.00018 0.00000 0.00005 0.00005 2.63666 R15 2.05444 -0.00019 0.00000 -0.00048 -0.00048 2.05396 R16 2.64302 -0.00033 0.00000 -0.00075 -0.00075 2.64227 R17 2.05349 -0.00003 0.00000 -0.00002 -0.00002 2.05346 R18 2.62995 -0.00009 0.00000 0.00047 0.00047 2.63043 R19 2.05441 -0.00011 0.00000 -0.00023 -0.00023 2.05418 R20 2.05324 -0.00022 0.00000 -0.00037 -0.00037 2.05287 R21 2.66043 -0.00011 0.00000 -0.00018 -0.00018 2.66025 R22 2.65757 -0.00027 0.00000 -0.00121 -0.00121 2.65636 R23 2.62996 -0.00009 0.00000 -0.00014 -0.00014 2.62982 R24 2.05324 -0.00022 0.00000 -0.00048 -0.00048 2.05276 R25 2.64302 -0.00033 0.00000 -0.00110 -0.00110 2.64192 R26 2.05441 -0.00011 0.00000 -0.00022 -0.00022 2.05419 R27 2.63661 -0.00018 0.00000 0.00046 0.00047 2.63708 R28 2.05349 -0.00003 0.00000 -0.00006 -0.00006 2.05343 R29 2.63458 -0.00009 0.00000 -0.00039 -0.00039 2.63419 R30 2.05444 -0.00019 0.00000 -0.00051 -0.00051 2.05393 R31 2.05581 -0.00011 0.00000 -0.00018 -0.00018 2.05563 A1 2.22431 0.00010 0.00000 -0.00201 -0.00201 2.22230 A2 2.05317 -0.00023 0.00000 -0.00116 -0.00116 2.05202 A3 2.00570 0.00013 0.00000 0.00317 0.00317 2.00887 A4 2.17071 -0.00086 0.00000 0.00122 -0.00117 2.16954 A5 2.09360 -0.00006 0.00000 -0.00324 -0.00564 2.08796 A6 2.01870 0.00092 0.00000 -0.00020 -0.00262 2.01609 A7 2.17065 -0.00086 0.00000 0.00142 -0.00093 2.16971 A8 2.01871 0.00093 0.00000 -0.00072 -0.00310 2.01561 A9 2.09366 -0.00006 0.00000 -0.00290 -0.00527 2.08839 A10 2.22436 0.00010 0.00000 -0.00182 -0.00182 2.22255 A11 2.05314 -0.00023 0.00000 -0.00185 -0.00185 2.05128 A12 2.00568 0.00013 0.00000 0.00367 0.00367 2.00936 A13 2.07231 -0.00007 0.00000 0.00165 0.00165 2.07396 A14 2.15347 0.00016 0.00000 -0.00146 -0.00146 2.15201 A15 2.05741 -0.00009 0.00000 -0.00019 -0.00019 2.05722 A16 2.11690 0.00001 0.00000 -0.00027 -0.00027 2.11663 A17 2.07747 -0.00005 0.00000 -0.00007 -0.00007 2.07740 A18 2.08881 0.00004 0.00000 0.00034 0.00034 2.08915 A19 2.09535 0.00006 0.00000 0.00050 0.00050 2.09585 A20 2.09009 -0.00001 0.00000 -0.00034 -0.00034 2.08975 A21 2.09774 -0.00005 0.00000 -0.00016 -0.00016 2.09758 A22 2.08446 -0.00004 0.00000 -0.00028 -0.00028 2.08418 A23 2.10016 0.00004 0.00000 0.00027 0.00027 2.10043 A24 2.09856 0.00000 0.00000 0.00000 0.00000 2.09856 A25 2.10203 0.00001 0.00000 -0.00016 -0.00016 2.10187 A26 2.09422 -0.00004 0.00000 -0.00003 -0.00003 2.09419 A27 2.08693 0.00004 0.00000 0.00017 0.00017 2.08710 A28 2.11019 0.00006 0.00000 0.00038 0.00038 2.11057 A29 2.09190 -0.00003 0.00000 -0.00105 -0.00105 2.09085 A30 2.08105 -0.00003 0.00000 0.00064 0.00064 2.08169 A31 2.15344 0.00015 0.00000 -0.00137 -0.00137 2.15207 A32 2.07233 -0.00007 0.00000 0.00085 0.00085 2.07318 A33 2.05742 -0.00009 0.00000 0.00052 0.00052 2.05794 A34 2.11017 0.00006 0.00000 0.00038 0.00038 2.11055 A35 2.09189 -0.00003 0.00000 -0.00079 -0.00079 2.09110 A36 2.08108 -0.00003 0.00000 0.00041 0.00041 2.08148 A37 2.10203 0.00001 0.00000 -0.00068 -0.00068 2.10136 A38 2.08693 0.00004 0.00000 0.00026 0.00026 2.08719 A39 2.09421 -0.00004 0.00000 0.00041 0.00041 2.09462 A40 2.08446 -0.00004 0.00000 0.00006 0.00006 2.08452 A41 2.09856 0.00000 0.00000 -0.00003 -0.00003 2.09853 A42 2.10015 0.00004 0.00000 -0.00004 -0.00004 2.10011 A43 2.09534 0.00006 0.00000 0.00061 0.00061 2.09595 A44 2.09774 -0.00005 0.00000 -0.00020 -0.00020 2.09755 A45 2.09010 -0.00001 0.00000 -0.00042 -0.00042 2.08968 A46 2.11690 0.00001 0.00000 -0.00092 -0.00092 2.11599 A47 2.07747 -0.00005 0.00000 0.00031 0.00031 2.07778 A48 2.08881 0.00004 0.00000 0.00060 0.00060 2.08941 D1 3.13911 0.00018 0.00000 0.06100 0.06087 -3.08320 D2 -0.02311 0.00005 0.00000 -0.07391 -0.07379 -0.09691 D3 -0.00084 -0.00024 0.00000 0.05862 0.05850 0.05767 D4 3.12012 -0.00037 0.00000 -0.07629 -0.07616 3.04396 D5 -0.11994 -0.00019 0.00000 -0.02312 -0.02312 -0.14306 D6 3.02132 -0.00016 0.00000 -0.02378 -0.02378 2.99754 D7 3.02005 0.00022 0.00000 -0.02080 -0.02080 2.99925 D8 -0.12188 0.00025 0.00000 -0.02146 -0.02146 -0.14334 D9 -1.25664 0.00256 0.00000 0.00000 0.00000 -1.25664 D10 1.90489 0.00270 0.00000 0.12866 0.12862 2.03351 D11 1.90479 0.00270 0.00000 0.12971 0.12970 2.03449 D12 -1.21686 0.00283 0.00000 0.25837 0.25832 -0.95854 D13 3.13928 0.00018 0.00000 0.06092 0.06081 -3.08310 D14 -0.00063 -0.00024 0.00000 0.05824 0.05814 0.05751 D15 -0.02306 0.00005 0.00000 -0.07291 -0.07280 -0.09586 D16 3.12022 -0.00037 0.00000 -0.07558 -0.07548 3.04474 D17 3.02191 -0.00016 0.00000 -0.02343 -0.02343 2.99848 D18 -0.11930 -0.00019 0.00000 -0.02370 -0.02370 -0.14300 D19 -0.12133 0.00025 0.00000 -0.02082 -0.02082 -0.14215 D20 3.02065 0.00022 0.00000 -0.02109 -0.02109 2.99956 D21 -3.13230 -0.00006 0.00000 0.00034 0.00034 -3.13196 D22 0.00547 -0.00004 0.00000 -0.00051 -0.00051 0.00496 D23 0.00892 -0.00004 0.00000 0.00059 0.00059 0.00952 D24 -3.13649 -0.00002 0.00000 -0.00026 -0.00026 -3.13674 D25 3.13224 0.00005 0.00000 -0.00156 -0.00156 3.13069 D26 -0.01968 0.00007 0.00000 -0.00517 -0.00517 -0.02485 D27 -0.00897 0.00002 0.00000 -0.00182 -0.00182 -0.01079 D28 3.12230 0.00004 0.00000 -0.00544 -0.00543 3.11686 D29 -0.00333 0.00003 0.00000 0.00087 0.00087 -0.00246 D30 3.13957 0.00001 0.00000 -0.00102 -0.00102 3.13855 D31 -3.14108 0.00001 0.00000 0.00172 0.00172 -3.13935 D32 0.00182 -0.00000 0.00000 -0.00016 -0.00016 0.00165 D33 -0.00246 -0.00001 0.00000 -0.00112 -0.00112 -0.00358 D34 -3.13937 -0.00002 0.00000 -0.00029 -0.00029 -3.13966 D35 3.13783 0.00001 0.00000 0.00078 0.00078 3.13860 D36 0.00091 -0.00000 0.00000 0.00161 0.00161 0.00252 D37 0.00239 -0.00001 0.00000 -0.00010 -0.00010 0.00229 D38 -3.13411 -0.00001 0.00000 0.00294 0.00294 -3.13116 D39 3.13931 0.00000 0.00000 -0.00093 -0.00093 3.13838 D40 0.00281 0.00000 0.00000 0.00212 0.00212 0.00493 D41 0.00346 0.00000 0.00000 0.00160 0.00160 0.00506 D42 -3.12787 -0.00002 0.00000 0.00520 0.00520 -3.12267 D43 3.13998 0.00000 0.00000 -0.00143 -0.00143 3.13854 D44 0.00865 -0.00001 0.00000 0.00217 0.00217 0.01082 D45 3.13222 0.00005 0.00000 -0.00314 -0.00314 3.12908 D46 -0.01979 0.00007 0.00000 -0.00365 -0.00365 -0.02343 D47 -0.00905 0.00002 0.00000 -0.00248 -0.00248 -0.01153 D48 3.12214 0.00004 0.00000 -0.00299 -0.00299 3.11915 D49 -3.13228 -0.00006 0.00000 0.00236 0.00236 -3.12992 D50 0.00548 -0.00004 0.00000 0.00253 0.00253 0.00802 D51 0.00900 -0.00004 0.00000 0.00173 0.00173 0.01073 D52 -3.13642 -0.00002 0.00000 0.00191 0.00191 -3.13452 D53 0.00349 -0.00000 0.00000 0.00169 0.00169 0.00518 D54 3.13996 0.00000 0.00000 0.00111 0.00111 3.14107 D55 -3.12775 -0.00002 0.00000 0.00220 0.00220 -3.12555 D56 0.00872 -0.00002 0.00000 0.00162 0.00162 0.01034 D57 0.00240 -0.00001 0.00000 -0.00009 -0.00009 0.00232 D58 3.13928 0.00000 0.00000 -0.00152 -0.00152 3.13776 D59 -3.13405 -0.00001 0.00000 0.00050 0.00050 -3.13355 D60 0.00283 -0.00000 0.00000 -0.00093 -0.00093 0.00190 D61 -0.00247 -0.00001 0.00000 -0.00066 -0.00066 -0.00313 D62 3.13781 0.00001 0.00000 -0.00184 -0.00184 3.13597 D63 -3.13935 -0.00002 0.00000 0.00077 0.00077 -3.13857 D64 0.00094 -0.00000 0.00000 -0.00041 -0.00041 0.00053 D65 -0.00336 0.00003 0.00000 -0.00019 -0.00019 -0.00355 D66 -3.14109 0.00001 0.00000 -0.00037 -0.00037 -3.14146 D67 3.13953 0.00001 0.00000 0.00099 0.00099 3.14052 D68 0.00180 -0.00000 0.00000 0.00081 0.00081 0.00261 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.175963 0.001800 NO RMS Displacement 0.057908 0.001200 NO Predicted change in Energy=-8.461099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247905 -0.359640 0.095754 2 6 0 0.952352 0.138772 -0.249180 3 6 0 2.205951 -0.138245 0.474622 4 6 0 2.507928 0.360824 1.686196 5 6 0 3.760416 0.184917 2.436515 6 6 0 3.955662 0.928514 3.613792 7 6 0 5.128422 0.810142 4.358548 8 6 0 6.136108 -0.060709 3.942696 9 6 0 5.955897 -0.813403 2.778215 10 6 0 4.783833 -0.695178 2.036699 11 1 0 4.656107 -1.301987 1.144743 12 1 0 6.730798 -1.501922 2.450963 13 1 0 7.051071 -0.157632 4.520838 14 1 0 5.254202 1.399144 5.263327 15 1 0 3.174998 1.610891 3.942608 16 1 0 1.751736 0.967595 2.183770 17 6 0 -1.523335 -0.183647 -0.613437 18 6 0 -1.688574 0.695877 -1.700117 19 6 0 -2.916036 0.812785 -2.345354 20 6 0 -4.013832 0.059242 -1.919279 21 6 0 -3.870116 -0.811007 -0.837899 22 6 0 -2.639616 -0.927572 -0.193388 23 1 0 -2.534394 -1.607902 0.648858 24 1 0 -4.716934 -1.398734 -0.493214 25 1 0 -4.971985 0.155230 -2.422753 26 1 0 -3.019407 1.499128 -3.181945 27 1 0 -0.851890 1.301263 -2.036953 28 1 0 -0.301491 -0.965699 0.999866 29 1 0 1.063610 0.672836 -1.195359 30 1 0 2.968764 -0.673885 -0.094629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344624 0.000000 3 C 2.492783 1.473818 0.000000 4 C 3.262391 2.492951 1.344683 0.000000 5 C 4.673579 3.885912 2.523850 1.470594 0.000000 6 C 5.630800 4.956422 3.748847 2.476657 1.406072 7 C 6.960223 6.254715 4.952288 3.769660 2.440606 8 C 7.459488 6.669554 5.242107 4.293387 2.823620 9 C 6.774117 5.925135 4.452468 3.802606 2.435886 10 C 5.403540 4.538829 3.065246 2.533326 1.407766 11 H 5.102718 4.211486 2.794033 2.769980 2.163752 12 H 7.453463 6.585824 5.122477 4.678389 3.415963 13 H 8.537987 7.748245 6.312481 5.379976 3.910262 14 H 7.750504 7.105081 5.881079 4.627742 3.420031 15 H 5.513397 4.967733 4.003180 2.664402 2.155094 16 H 3.181184 2.691692 2.085757 1.089760 2.170544 17 C 1.469914 2.523027 3.885037 4.672884 6.111961 18 C 2.532745 3.064323 4.537904 5.402778 6.860342 19 C 3.801646 4.451142 5.923806 6.773260 8.236231 20 C 4.291623 5.240090 6.667494 7.458134 8.912220 21 C 3.767738 4.950239 6.252512 6.958713 8.362934 22 C 2.475163 3.747324 4.954675 5.629388 7.008169 23 H 2.663102 4.001843 4.965997 5.511530 6.784877 24 H 4.625885 5.879140 7.102949 7.748839 9.108058 25 H 5.378187 6.310504 7.746204 8.536675 9.993407 26 H 4.677558 5.121186 6.584515 7.452916 8.902822 27 H 2.769808 2.793351 4.210770 5.102416 6.521619 28 H 1.089769 2.086167 2.692179 3.181752 4.459480 29 H 2.110226 1.092180 2.179824 3.238327 4.549872 30 H 3.237585 2.179498 1.092172 2.110529 2.787642 6 7 8 9 10 6 C 0.000000 7 C 1.394288 0.000000 8 C 2.416834 1.395259 0.000000 9 C 2.780901 2.412067 1.398228 0.000000 10 C 2.410284 2.788497 2.421575 1.391962 0.000000 11 H 3.400289 3.874624 3.399958 2.143921 1.086332 12 H 3.867890 3.398843 2.157781 1.087025 2.147818 13 H 3.403528 2.158588 1.086645 2.160133 3.405916 14 H 2.151433 1.086908 2.157080 3.400518 3.875379 15 H 1.087747 2.151760 3.400356 3.868645 3.396880 16 H 2.627505 4.019510 4.834662 4.604378 3.461223 17 C 7.008978 8.363858 8.912942 8.236432 6.860412 18 C 7.755588 9.120960 9.676746 8.987287 7.602031 19 C 9.096431 10.471658 11.056396 10.373363 8.986898 20 C 9.740808 11.115565 11.721708 11.055472 9.675631 21 C 9.169857 10.516885 11.114925 10.470283 9.119625 22 C 7.838199 9.169634 9.740225 9.095401 7.754669 23 H 7.572653 8.850282 9.403233 8.789223 7.504374 24 H 9.874082 11.195971 11.800684 11.178291 9.856979 25 H 10.804662 12.183315 12.804503 12.141126 10.760386 26 H 9.754959 11.122987 11.705428 11.019410 9.640528 27 H 7.428487 8.769707 9.297489 8.602536 7.234763 28 H 5.342659 6.627089 7.135961 6.506967 5.196992 29 H 5.617585 6.883853 7.257268 6.475544 5.114462 30 H 4.158610 5.166938 5.167983 4.146766 2.799552 11 12 13 14 15 11 H 0.000000 12 H 2.459781 0.000000 13 H 4.294580 2.488789 0.000000 14 H 4.961508 4.301850 2.490699 0.000000 15 H 4.301929 4.955635 4.299531 2.472292 0.000000 16 H 3.829616 5.564258 5.900083 4.683714 2.352236 17 C 6.521303 8.902758 9.994092 9.109148 6.786180 18 C 7.234616 9.640934 10.761512 9.858310 7.505460 19 C 8.601767 11.019253 12.142056 11.179832 8.790684 20 C 9.295646 11.703988 12.804461 11.801764 9.404712 21 C 8.767463 11.120852 12.182581 11.196557 8.851692 22 C 7.426868 9.753314 10.803987 9.874295 7.573638 23 H 7.214069 9.439417 10.439188 9.539281 7.335296 24 H 9.515575 11.820718 12.851731 11.848605 9.540280 25 H 10.370664 12.784928 13.887592 12.852939 10.440790 26 H 9.245539 11.653430 12.786408 11.823080 9.441525 27 H 6.873001 9.246426 10.372550 9.517774 7.215736 28 H 4.971102 7.200437 8.192092 7.391570 5.233022 29 H 4.720386 7.081119 8.319511 7.733253 5.633525 30 H 2.185791 4.617205 6.183388 6.182910 4.643492 16 17 18 19 20 16 H 0.000000 17 C 4.458230 0.000000 18 C 5.195588 1.407743 0.000000 19 C 6.505768 2.435576 1.391640 0.000000 20 C 7.134556 2.822551 2.420777 1.398042 0.000000 21 C 6.625641 2.439538 2.788054 2.412340 1.395482 22 C 5.341021 1.405685 2.410457 2.781404 2.416811 23 H 5.230684 2.155025 3.397130 3.869196 3.400505 24 H 7.389820 3.419059 3.874916 3.400657 2.157246 25 H 8.190751 3.909175 3.405186 2.159929 1.086626 26 H 7.199807 3.415727 2.147590 1.087031 2.157887 27 H 4.970383 2.163837 1.086273 2.143460 3.399167 28 H 3.058593 2.169621 3.460454 4.603189 4.832535 29 H 3.461056 2.786481 2.798183 4.144835 5.165363 30 H 3.060509 4.548455 5.113182 6.473548 7.254204 21 22 23 24 25 21 C 0.000000 22 C 1.393955 0.000000 23 H 2.151660 1.087795 0.000000 24 H 1.086891 2.151078 2.472157 0.000000 25 H 2.158585 3.403303 4.299451 2.490577 0.000000 26 H 3.399261 3.868409 4.956200 4.302148 2.488975 27 H 3.874158 3.400353 4.302051 4.961016 4.293881 28 H 4.017013 2.625288 2.349785 4.681126 5.897823 29 H 5.164418 4.156818 4.642040 6.180542 6.180843 30 H 6.880518 5.614983 5.631155 7.730085 8.316434 26 27 28 29 30 26 H 0.000000 27 H 2.459326 0.000000 28 H 5.563270 3.829402 0.000000 29 H 4.615226 2.184569 3.060605 0.000000 30 H 7.078961 4.719241 3.460872 2.579704 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3821018 0.1466820 0.1451474 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.9932782542 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.003926 0.001480 0.006892 Rot= 1.000000 -0.000211 0.000001 0.000148 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.104928248 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001993460 0.004356515 0.003294885 2 6 0.002145940 -0.009261546 -0.003534219 3 6 0.002078287 0.009204426 -0.003613971 4 6 -0.001569110 -0.004297197 0.003479716 5 6 -0.000559609 -0.000233276 -0.000124849 6 6 0.000207569 0.000064631 0.000208579 7 6 -0.000106399 0.000162016 -0.000206098 8 6 -0.000073498 0.000060709 0.000024021 9 6 -0.000299475 -0.000099944 -0.000138169 10 6 0.000261265 -0.000170694 0.000123673 11 1 0.000087409 0.000057040 0.000016042 12 1 0.000006396 0.000057785 -0.000022221 13 1 -0.000032034 0.000012136 -0.000003861 14 1 -0.000008809 -0.000057146 0.000021163 15 1 -0.000000145 -0.000031557 0.000018402 16 1 0.000139998 0.000295163 0.000005753 17 6 0.000469906 0.000328110 0.000281127 18 6 -0.000011246 0.000016527 -0.000229327 19 6 0.000209103 0.000017242 0.000030423 20 6 -0.000204254 -0.000215572 0.000214925 21 6 -0.000121755 0.000114482 -0.000065339 22 6 -0.000425409 -0.000103633 -0.000002939 23 1 0.000014773 0.000002668 -0.000071998 24 1 -0.000020855 -0.000010470 -0.000065235 25 1 0.000009181 -0.000039300 -0.000002953 26 1 -0.000038512 0.000001580 0.000050362 27 1 -0.000029688 0.000014418 0.000018897 28 1 0.000017323 -0.000274811 -0.000107254 29 1 -0.000126106 -0.000241715 0.000178514 30 1 -0.000026786 0.000271415 0.000221951 ------------------------------------------------------------------- Cartesian Forces: Max 0.009261546 RMS 0.001744645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005802910 RMS 0.000711076 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 25 out of 31 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= -7.33D-04 DEPred=-8.46D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4210D+00 1.1264D+00 Trust test= 8.67D-01 RLast= 3.75D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00108 0.01072 0.01587 0.01640 Eigenvalues --- 0.01754 0.01757 0.01762 0.01764 0.01914 Eigenvalues --- 0.02013 0.02098 0.02153 0.02220 0.02330 Eigenvalues --- 0.02422 0.02443 0.02506 0.02599 0.02653 Eigenvalues --- 0.02675 0.02703 0.02763 0.02849 0.03049 Eigenvalues --- 0.03226 0.11839 0.12082 0.12756 0.13667 Eigenvalues --- 0.14022 0.14785 0.15153 0.15568 0.15766 Eigenvalues --- 0.15954 0.15974 0.16001 0.16015 0.16050 Eigenvalues --- 0.16407 0.17103 0.19558 0.20622 0.21693 Eigenvalues --- 0.21997 0.22052 0.22280 0.22430 0.23368 Eigenvalues --- 0.24099 0.26781 0.32169 0.33268 0.33540 Eigenvalues --- 0.34674 0.34787 0.34803 0.34806 0.34810 Eigenvalues --- 0.34815 0.34817 0.34825 0.34829 0.34846 Eigenvalues --- 0.34921 0.35068 0.35243 0.35663 0.37341 Eigenvalues --- 0.38329 0.38422 0.39454 0.40175 0.40893 Eigenvalues --- 0.41911 0.42075 0.43048 0.44281 0.44979 Eigenvalues --- 0.49390 0.61321 0.644211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.70572364D-05 EMin= 1.02227772D-03 Quartic linear search produced a step of -0.03357. Iteration 1 RMS(Cart)= 0.03294112 RMS(Int)= 0.00029776 Iteration 2 RMS(Cart)= 0.00050161 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001608 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 2.54097 0.00120 -0.00004 0.00214 0.00210 2.54307 R2 2.77773 0.00007 0.00008 -0.00054 -0.00046 2.77727 R3 2.05936 0.00006 0.00003 0.00017 0.00019 2.05956 R4 2.78511 -0.00090 0.00034 -0.00381 -0.00347 2.78164 R5 2.06392 -0.00029 -0.00000 -0.00065 -0.00066 2.06326 R6 2.54108 0.00108 -0.00004 0.00203 0.00199 2.54307 R7 2.06391 -0.00027 -0.00000 -0.00065 -0.00065 2.06325 R8 2.77902 -0.00046 0.00003 -0.00175 -0.00171 2.77731 R9 2.05935 0.00007 0.00003 0.00016 0.00019 2.05954 R10 2.65709 0.00011 0.00002 0.00030 0.00032 2.65741 R11 2.66029 0.00010 0.00000 0.00033 0.00034 2.66063 R12 2.63482 -0.00030 -0.00001 -0.00049 -0.00050 2.63432 R13 2.05554 -0.00001 0.00001 -0.00004 -0.00004 2.05551 R14 2.63666 -0.00008 -0.00000 -0.00018 -0.00018 2.63647 R15 2.05396 -0.00001 0.00002 -0.00007 -0.00005 2.05391 R16 2.64227 0.00005 0.00003 0.00016 0.00018 2.64245 R17 2.05346 -0.00003 0.00000 -0.00007 -0.00007 2.05340 R18 2.63043 -0.00032 -0.00002 -0.00057 -0.00059 2.62984 R19 2.05418 -0.00003 0.00001 -0.00007 -0.00006 2.05412 R20 2.05287 -0.00006 0.00001 -0.00012 -0.00011 2.05276 R21 2.66025 0.00011 0.00001 0.00013 0.00014 2.66039 R22 2.65636 0.00050 0.00004 0.00115 0.00119 2.65755 R23 2.62982 0.00003 0.00000 0.00016 0.00016 2.62998 R24 2.05276 -0.00002 0.00002 -0.00002 -0.00001 2.05275 R25 2.64192 0.00023 0.00004 0.00017 0.00021 2.64213 R26 2.05419 -0.00003 0.00001 -0.00009 -0.00009 2.05410 R27 2.63708 -0.00029 -0.00002 -0.00032 -0.00034 2.63674 R28 2.05343 -0.00001 0.00000 -0.00004 -0.00003 2.05339 R29 2.63419 0.00004 0.00001 -0.00015 -0.00013 2.63406 R30 2.05393 0.00000 0.00002 -0.00004 -0.00002 2.05390 R31 2.05563 -0.00006 0.00001 -0.00013 -0.00012 2.05551 A1 2.22230 0.00030 0.00007 -0.00021 -0.00015 2.22215 A2 2.05202 -0.00012 0.00004 0.00004 0.00007 2.05209 A3 2.00887 -0.00018 -0.00011 0.00018 0.00007 2.00894 A4 2.16954 0.00034 0.00004 0.00132 0.00144 2.17098 A5 2.08796 0.00011 0.00019 -0.00327 -0.00301 2.08496 A6 2.01609 -0.00008 0.00009 0.00177 0.00194 2.01803 A7 2.16971 0.00030 0.00003 0.00111 0.00122 2.17093 A8 2.01561 0.00001 0.00010 0.00225 0.00244 2.01804 A9 2.08839 0.00007 0.00018 -0.00362 -0.00337 2.08502 A10 2.22255 0.00019 0.00006 -0.00038 -0.00032 2.22223 A11 2.05128 0.00004 0.00006 0.00065 0.00071 2.05200 A12 2.00936 -0.00023 -0.00012 -0.00028 -0.00040 2.00895 A13 2.07396 -0.00019 -0.00006 -0.00025 -0.00031 2.07365 A14 2.15201 0.00018 0.00005 0.00029 0.00034 2.15235 A15 2.05722 0.00001 0.00001 -0.00004 -0.00003 2.05719 A16 2.11663 0.00001 0.00001 0.00009 0.00010 2.11673 A17 2.07740 0.00000 0.00000 0.00000 0.00001 2.07740 A18 2.08915 -0.00001 -0.00001 -0.00010 -0.00011 2.08904 A19 2.09585 -0.00004 -0.00002 -0.00012 -0.00014 2.09571 A20 2.08975 0.00004 0.00001 0.00010 0.00011 2.08986 A21 2.09758 -0.00000 0.00001 0.00003 0.00003 2.09761 A22 2.08418 0.00007 0.00001 0.00013 0.00014 2.08432 A23 2.10043 -0.00005 -0.00001 -0.00001 -0.00002 2.10041 A24 2.09856 -0.00002 -0.00000 -0.00012 -0.00012 2.09844 A25 2.10187 0.00002 0.00001 0.00012 0.00013 2.10200 A26 2.09419 -0.00001 0.00000 -0.00023 -0.00023 2.09396 A27 2.08710 -0.00001 -0.00001 0.00011 0.00010 2.08720 A28 2.11057 -0.00006 -0.00001 -0.00020 -0.00021 2.11035 A29 2.09085 0.00009 0.00004 0.00006 0.00009 2.09094 A30 2.08169 -0.00003 -0.00002 0.00014 0.00011 2.08180 A31 2.15207 0.00021 0.00005 0.00024 0.00028 2.15235 A32 2.07318 0.00002 -0.00003 0.00038 0.00035 2.07353 A33 2.05794 -0.00022 -0.00002 -0.00062 -0.00063 2.05731 A34 2.11055 -0.00006 -0.00001 -0.00013 -0.00014 2.11041 A35 2.09110 0.00004 0.00003 -0.00018 -0.00016 2.09095 A36 2.08148 0.00002 -0.00001 0.00028 0.00027 2.08175 A37 2.10136 0.00016 0.00002 0.00048 0.00051 2.10186 A38 2.08719 -0.00005 -0.00001 -0.00011 -0.00012 2.08707 A39 2.09462 -0.00011 -0.00001 -0.00038 -0.00039 2.09423 A40 2.08452 -0.00000 -0.00000 -0.00012 -0.00012 2.08440 A41 2.09853 0.00002 0.00000 0.00020 0.00020 2.09873 A42 2.10011 -0.00002 0.00000 -0.00008 -0.00008 2.10004 A43 2.09595 -0.00005 -0.00002 -0.00016 -0.00018 2.09578 A44 2.09755 -0.00003 0.00001 -0.00029 -0.00029 2.09726 A45 2.08968 0.00008 0.00001 0.00045 0.00047 2.09015 A46 2.11599 0.00018 0.00003 0.00053 0.00056 2.11654 A47 2.07778 -0.00010 -0.00001 -0.00046 -0.00047 2.07731 A48 2.08941 -0.00008 -0.00002 -0.00008 -0.00010 2.08932 D1 -3.08320 -0.00175 -0.00204 -0.00668 -0.00871 -3.09191 D2 -0.09691 0.00128 0.00248 -0.00802 -0.00555 -0.10245 D3 0.05767 -0.00178 -0.00196 -0.01042 -0.01237 0.04529 D4 3.04396 0.00125 0.00256 -0.01176 -0.00921 3.03475 D5 -0.14306 -0.00002 0.00078 -0.02446 -0.02369 -0.16675 D6 2.99754 -0.00004 0.00080 -0.02384 -0.02304 2.97450 D7 2.99925 0.00001 0.00070 -0.02080 -0.02011 2.97914 D8 -0.14334 -0.00001 0.00072 -0.02018 -0.01946 -0.16280 D9 -1.25664 0.00580 -0.00000 0.00000 -0.00000 -1.25664 D10 2.03351 0.00289 -0.00432 0.00234 -0.00198 2.03153 D11 2.03449 0.00287 -0.00435 0.00170 -0.00266 2.03183 D12 -0.95854 -0.00004 -0.00867 0.00403 -0.00464 -0.96318 D13 -3.08310 -0.00177 -0.00204 -0.00701 -0.00904 -3.09214 D14 0.05751 -0.00179 -0.00195 -0.01062 -0.01256 0.04495 D15 -0.09586 0.00125 0.00244 -0.00895 -0.00651 -0.10238 D16 3.04474 0.00123 0.00253 -0.01256 -0.01003 3.03471 D17 2.99848 -0.00005 0.00079 -0.02598 -0.02519 2.97328 D18 -0.14300 -0.00001 0.00080 -0.02581 -0.02501 -0.16801 D19 -0.14215 -0.00003 0.00070 -0.02245 -0.02175 -0.16390 D20 2.99956 0.00001 0.00071 -0.02228 -0.02157 2.97799 D21 -3.13196 0.00005 -0.00001 0.00235 0.00234 -3.12963 D22 0.00496 0.00005 0.00002 0.00169 0.00171 0.00667 D23 0.00952 0.00002 -0.00002 0.00219 0.00217 0.01169 D24 -3.13674 0.00001 0.00001 0.00153 0.00154 -3.13521 D25 3.13069 -0.00003 0.00005 -0.00165 -0.00160 3.12908 D26 -0.02485 0.00001 0.00017 -0.00226 -0.00208 -0.02693 D27 -0.01079 0.00001 0.00006 -0.00148 -0.00142 -0.01221 D28 3.11686 0.00004 0.00018 -0.00209 -0.00190 3.11496 D29 -0.00246 -0.00003 -0.00003 -0.00156 -0.00159 -0.00405 D30 3.13855 0.00002 0.00003 0.00019 0.00023 3.13877 D31 -3.13935 -0.00002 -0.00006 -0.00090 -0.00096 -3.14031 D32 0.00165 0.00002 0.00001 0.00086 0.00086 0.00252 D33 -0.00358 0.00002 0.00004 0.00018 0.00022 -0.00336 D34 -3.13966 0.00001 0.00001 0.00072 0.00073 -3.13893 D35 3.13860 -0.00003 -0.00003 -0.00159 -0.00161 3.13699 D36 0.00252 -0.00003 -0.00005 -0.00105 -0.00110 0.00142 D37 0.00229 0.00001 0.00000 0.00051 0.00051 0.00280 D38 -3.13116 -0.00004 -0.00010 -0.00008 -0.00018 -3.13134 D39 3.13838 0.00001 0.00003 -0.00003 0.00000 3.13838 D40 0.00493 -0.00004 -0.00007 -0.00062 -0.00069 0.00424 D41 0.00506 -0.00002 -0.00005 0.00017 0.00011 0.00517 D42 -3.12267 -0.00006 -0.00017 0.00077 0.00059 -3.12208 D43 3.13854 0.00003 0.00005 0.00075 0.00080 3.13934 D44 0.01082 -0.00001 -0.00007 0.00135 0.00128 0.01209 D45 3.12908 0.00001 0.00011 -0.00022 -0.00012 3.12896 D46 -0.02343 -0.00003 0.00012 -0.00309 -0.00296 -0.02640 D47 -0.01153 0.00003 0.00008 -0.00084 -0.00076 -0.01228 D48 3.11915 -0.00001 0.00010 -0.00370 -0.00360 3.11554 D49 -3.12992 0.00001 -0.00008 0.00057 0.00049 -3.12943 D50 0.00802 -0.00002 -0.00009 -0.00104 -0.00113 0.00689 D51 0.01073 -0.00001 -0.00006 0.00116 0.00110 0.01183 D52 -3.13452 -0.00004 -0.00006 -0.00045 -0.00052 -3.13503 D53 0.00518 -0.00002 -0.00006 0.00004 -0.00002 0.00517 D54 3.14107 -0.00003 -0.00004 -0.00118 -0.00122 3.13985 D55 -3.12555 0.00001 -0.00007 0.00289 0.00282 -3.12273 D56 0.01034 0.00000 -0.00005 0.00167 0.00162 0.01196 D57 0.00232 0.00001 0.00000 0.00049 0.00049 0.00280 D58 3.13776 0.00003 0.00005 0.00057 0.00062 3.13839 D59 -3.13355 0.00002 -0.00002 0.00171 0.00169 -3.13185 D60 0.00190 0.00003 0.00003 0.00179 0.00183 0.00373 D61 -0.00313 0.00000 0.00002 -0.00018 -0.00015 -0.00328 D62 3.13597 0.00003 0.00006 0.00075 0.00081 3.13678 D63 -3.13857 -0.00001 -0.00003 -0.00026 -0.00029 -3.13886 D64 0.00053 0.00001 0.00001 0.00067 0.00068 0.00121 D65 -0.00355 -0.00000 0.00001 -0.00066 -0.00066 -0.00420 D66 -3.14146 0.00002 0.00001 0.00096 0.00097 -3.14049 D67 3.14052 -0.00003 -0.00003 -0.00158 -0.00162 3.13891 D68 0.00261 -0.00000 -0.00003 0.00004 0.00001 0.00262 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.091803 0.001800 NO RMS Displacement 0.033011 0.001200 NO Predicted change in Energy=-1.936021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244689 -0.366338 0.091643 2 6 0 0.955465 0.135640 -0.252810 3 6 0 2.208522 -0.135096 0.470566 4 6 0 2.510198 0.366616 1.682291 5 6 0 3.759393 0.186817 2.435393 6 6 0 3.968793 0.955559 3.594144 7 6 0 5.140837 0.836861 4.339480 8 6 0 6.132920 -0.060885 3.944136 9 6 0 5.937868 -0.839846 2.799372 10 6 0 4.766996 -0.720728 2.056700 11 1 0 4.627176 -1.348140 1.181033 12 1 0 6.700768 -1.549029 2.488575 13 1 0 7.047138 -0.158733 4.523234 14 1 0 5.277666 1.445319 5.229631 15 1 0 3.199915 1.658319 3.907365 16 1 0 1.757445 0.981485 2.175337 17 6 0 -1.521397 -0.186664 -0.613811 18 6 0 -1.696820 0.719817 -1.676575 19 6 0 -2.925376 0.838808 -2.319533 20 6 0 -4.014408 0.060680 -1.915358 21 6 0 -3.861127 -0.836175 -0.857518 22 6 0 -2.629896 -0.954670 -0.214911 23 1 0 -2.516854 -1.656482 0.608397 24 1 0 -4.700947 -1.443710 -0.530551 25 1 0 -4.973112 0.158097 -2.417467 26 1 0 -3.037025 1.546939 -3.136614 27 1 0 -0.868139 1.346185 -1.994275 28 1 0 -0.295381 -0.981221 0.990067 29 1 0 1.062343 0.670711 -1.198524 30 1 0 2.974065 -0.670133 -0.094913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345734 0.000000 3 C 2.493050 1.471979 0.000000 4 C 3.264474 2.493023 1.345734 0.000000 5 C 4.672454 3.884723 2.523762 1.469687 0.000000 6 C 5.636342 4.954944 3.747642 2.475789 1.406241 7 C 6.963886 6.252854 4.950926 3.768560 2.440592 8 C 7.457138 6.667760 5.241383 4.292181 2.823347 9 C 6.766093 5.923827 4.452867 3.801623 2.435625 10 C 5.394815 4.538168 3.066688 2.532911 1.407945 11 H 5.087807 4.211766 2.797521 2.770062 2.163922 12 H 7.442004 6.584969 5.123655 4.677678 3.415798 13 H 8.535388 7.746337 6.311646 5.378733 3.909955 14 H 7.757411 7.103087 5.879290 4.626672 3.420050 15 H 5.524877 4.966202 4.001348 2.663674 2.155234 16 H 3.188566 2.693423 2.087215 1.089860 2.169544 17 C 1.469670 2.523697 3.884691 4.672469 6.109328 18 C 2.532787 3.066429 4.537928 5.394973 6.852929 19 C 3.801609 4.452720 5.923686 6.766316 8.229251 20 C 4.291990 5.241119 6.667520 7.457021 8.909374 21 C 3.768325 4.950722 6.252676 6.963557 8.364335 22 C 2.475746 3.747669 4.954984 5.636110 7.010715 23 H 2.663501 4.001296 4.966164 5.524258 6.791682 24 H 4.626672 5.879327 7.103201 7.757227 9.112234 25 H 5.378536 6.311439 7.746132 8.535305 9.990382 26 H 4.677543 5.123287 6.584585 7.442224 8.893172 27 H 2.769924 2.797079 4.211351 5.088207 6.510004 28 H 1.089870 2.087280 2.693574 3.188592 4.460323 29 H 2.109107 1.091833 2.179200 3.238495 4.551218 30 H 3.238437 2.179208 1.091827 2.109141 2.784521 6 7 8 9 10 6 C 0.000000 7 C 1.394024 0.000000 8 C 2.416423 1.395161 0.000000 9 C 2.780719 2.412165 1.398324 0.000000 10 C 2.410560 2.788714 2.421478 1.391650 0.000000 11 H 3.400529 3.874772 3.399857 2.143664 1.086272 12 H 3.867678 3.398780 2.157703 1.086992 2.147574 13 H 3.403096 2.158461 1.086611 2.160115 3.405682 14 H 2.151240 1.086881 2.156990 3.400589 3.875568 15 H 1.087728 2.151440 3.399932 3.868444 3.397141 16 H 2.627497 4.018927 4.833215 4.602456 3.459624 17 C 7.010973 8.364691 8.909505 8.229039 6.852791 18 C 7.741784 9.108248 9.669887 8.986384 7.602199 19 C 9.083764 10.459745 11.049694 10.371989 8.986443 20 C 9.740992 11.115034 11.718222 11.049318 9.669587 21 C 9.183422 10.528209 11.114762 10.459118 9.107717 22 C 7.854971 9.183482 9.740815 9.083262 7.741380 23 H 7.602700 8.875695 9.407001 8.772091 7.485165 24 H 9.896160 11.215120 11.802869 11.164113 9.841673 25 H 10.804308 12.182324 12.800855 12.135105 10.754544 26 H 9.733156 11.102866 11.696582 11.021859 9.644458 27 H 7.401278 8.745494 9.287594 8.606945 7.241358 28 H 5.358686 6.639010 7.134185 6.492069 5.180080 29 H 5.612330 6.879768 7.258990 6.483494 5.124162 30 H 4.152288 5.160405 5.163668 4.146060 2.801178 11 12 13 14 15 11 H 0.000000 12 H 2.459635 0.000000 13 H 4.294323 2.488520 0.000000 14 H 4.961621 4.301712 2.490584 0.000000 15 H 4.302180 4.955403 4.299081 2.472004 0.000000 16 H 3.827682 5.562200 5.898607 4.683568 2.353454 17 C 6.509642 8.892966 9.990486 9.112433 6.792333 18 C 7.241222 9.644461 10.754826 9.842026 7.485933 19 C 8.606843 11.021902 12.135468 11.164570 8.772973 20 C 9.287055 11.696187 12.800836 11.802997 9.407604 21 C 8.744660 11.102168 12.182022 11.214996 8.876087 22 C 7.400579 9.732594 10.804097 9.896086 7.603128 23 H 7.173573 9.408037 10.442181 9.577656 7.385969 24 H 9.484331 11.795140 12.853381 11.878506 9.578168 25 H 10.362600 12.777441 13.883808 12.853540 10.442822 26 H 9.260861 11.664150 12.777830 11.795697 9.409010 27 H 6.894958 9.261024 10.363122 9.485018 7.174667 28 H 4.939906 7.177328 8.189771 7.410860 5.262594 29 H 4.737730 7.093221 8.321313 7.725939 5.622694 30 H 2.195565 4.619003 6.178894 6.175150 4.635831 16 17 18 19 20 16 H 0.000000 17 C 4.460351 0.000000 18 C 5.180506 1.407817 0.000000 19 C 6.492537 2.435619 1.391727 0.000000 20 C 7.134140 2.823174 2.421300 1.398153 0.000000 21 C 6.638558 2.440408 2.788582 2.412195 1.395302 22 C 5.358241 1.406315 2.410601 2.780882 2.416470 23 H 5.261540 2.155247 3.397108 3.868609 3.400096 24 H 7.410414 3.420034 3.875435 3.400440 2.156899 25 H 8.189763 3.909779 3.405663 2.160134 1.086608 26 H 7.177988 3.415706 2.147556 1.086985 2.157710 27 H 4.940887 2.163805 1.086270 2.143700 3.399671 28 H 3.077528 2.169530 3.459558 4.602481 4.833034 29 H 3.458711 2.784366 2.800701 4.145700 5.163274 30 H 3.059745 4.551063 5.123552 6.482997 7.258572 21 22 23 24 25 21 C 0.000000 22 C 1.393885 0.000000 23 H 2.151483 1.087729 0.000000 24 H 1.086878 2.151289 2.472395 0.000000 25 H 2.158362 3.402964 4.299041 2.490042 0.000000 26 H 3.398919 3.867835 4.955562 4.301648 2.488872 27 H 3.874647 3.400567 4.302112 4.961494 4.294351 28 H 4.018601 2.627287 2.352996 4.683502 5.898347 29 H 5.160188 4.152347 4.635886 6.175150 6.178617 30 H 6.879606 5.612463 5.622963 7.726190 8.320928 26 27 28 29 30 26 H 0.000000 27 H 2.459535 0.000000 28 H 5.562167 3.827684 0.000000 29 H 4.618310 2.194594 3.059775 0.000000 30 H 7.092289 4.736628 3.458791 2.582731 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3778297 0.1465440 0.1454455 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0244825942 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000016 -0.000395 -0.000108 Rot= 1.000000 0.000104 0.000002 0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.104946306 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911579 0.004387099 0.003297607 2 6 0.000283037 -0.008974748 -0.003699965 3 6 0.003057382 0.008956685 -0.002072473 4 6 -0.002388063 -0.004376847 0.002444697 5 6 0.000008153 -0.000055080 0.000012886 6 6 0.000059633 0.000030030 0.000081347 7 6 -0.000082933 0.000043147 -0.000037092 8 6 0.000015482 -0.000032892 -0.000076321 9 6 -0.000000686 0.000001824 0.000042870 10 6 -0.000014762 -0.000003795 0.000004985 11 1 -0.000007889 0.000021275 -0.000026562 12 1 0.000000341 0.000002716 -0.000006611 13 1 -0.000010631 0.000005693 0.000010042 14 1 0.000013122 -0.000012681 0.000013169 15 1 -0.000010535 -0.000007619 -0.000010127 16 1 -0.000007884 -0.000002419 0.000012408 17 6 -0.000020447 0.000008262 0.000072722 18 6 -0.000015843 0.000025570 -0.000071657 19 6 0.000088491 0.000019316 0.000010033 20 6 -0.000034650 -0.000080596 0.000044804 21 6 -0.000032707 0.000029109 -0.000026710 22 6 -0.000016317 -0.000001877 -0.000013786 23 1 0.000001372 0.000000342 -0.000003815 24 1 -0.000002233 -0.000006889 0.000009094 25 1 0.000005445 0.000011643 -0.000006518 26 1 -0.000016881 0.000007769 0.000003165 27 1 0.000018238 -0.000008513 0.000006318 28 1 0.000000108 0.000007989 0.000006639 29 1 -0.000015403 0.000018197 -0.000023776 30 1 0.000038638 -0.000012710 0.000002626 ------------------------------------------------------------------- Cartesian Forces: Max 0.008974748 RMS 0.001666807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005806926 RMS 0.000683166 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 25 out of 31 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= -1.81D-05 DEPred=-1.94D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 2.4210D+00 2.1186D-01 Trust test= 9.33D-01 RLast= 7.06D-02 DXMaxT set to 1.44D+00 ITU= 1 1 0 Eigenvalues --- 0.00102 0.00124 0.01069 0.01587 0.01640 Eigenvalues --- 0.01755 0.01757 0.01763 0.01764 0.01909 Eigenvalues --- 0.02006 0.02102 0.02153 0.02222 0.02338 Eigenvalues --- 0.02422 0.02444 0.02506 0.02600 0.02653 Eigenvalues --- 0.02681 0.02705 0.02762 0.02847 0.02941 Eigenvalues --- 0.03224 0.11770 0.12077 0.12746 0.13564 Eigenvalues --- 0.14000 0.14701 0.15155 0.15580 0.15767 Eigenvalues --- 0.15942 0.15974 0.16001 0.16014 0.16050 Eigenvalues --- 0.16411 0.17422 0.19712 0.20655 0.21686 Eigenvalues --- 0.21991 0.22037 0.22286 0.22413 0.23362 Eigenvalues --- 0.24122 0.26764 0.32110 0.33035 0.33500 Eigenvalues --- 0.34678 0.34787 0.34803 0.34806 0.34810 Eigenvalues --- 0.34815 0.34817 0.34826 0.34828 0.34844 Eigenvalues --- 0.34925 0.35062 0.35248 0.35634 0.36997 Eigenvalues --- 0.38329 0.38423 0.39468 0.40148 0.40730 Eigenvalues --- 0.41914 0.41985 0.42989 0.44280 0.44757 Eigenvalues --- 0.49388 0.60947 0.644201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.10152279D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54616 0.45384 Iteration 1 RMS(Cart)= 0.01397298 RMS(Int)= 0.00005396 Iteration 2 RMS(Cart)= 0.00008891 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 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 2.54307 0.00005 -0.00095 0.00114 0.00019 2.54326 R2 2.77727 0.00001 0.00021 -0.00020 0.00001 2.77729 R3 2.05956 0.00000 -0.00009 0.00009 0.00000 2.05956 R4 2.78164 -0.00007 0.00158 -0.00179 -0.00021 2.78143 R5 2.06326 0.00003 0.00030 -0.00031 -0.00001 2.06325 R6 2.54307 0.00004 -0.00090 0.00110 0.00019 2.54326 R7 2.06325 0.00003 0.00030 -0.00030 -0.00001 2.06325 R8 2.77731 -0.00002 0.00078 -0.00086 -0.00008 2.77722 R9 2.05954 0.00001 -0.00009 0.00011 0.00002 2.05956 R10 2.65741 0.00003 -0.00015 0.00028 0.00013 2.65754 R11 2.66063 -0.00003 -0.00015 0.00012 -0.00004 2.66060 R12 2.63432 -0.00007 0.00023 -0.00042 -0.00020 2.63413 R13 2.05551 -0.00000 0.00002 -0.00002 -0.00000 2.05550 R14 2.63647 0.00004 0.00008 -0.00001 0.00008 2.63655 R15 2.05391 0.00001 0.00002 -0.00001 0.00001 2.05392 R16 2.64245 -0.00004 -0.00008 -0.00002 -0.00010 2.64235 R17 2.05340 -0.00000 0.00003 -0.00004 -0.00001 2.05338 R18 2.62984 -0.00002 0.00027 -0.00034 -0.00007 2.62977 R19 2.05412 0.00000 0.00003 -0.00003 -0.00000 2.05411 R20 2.05276 0.00001 0.00005 -0.00006 -0.00001 2.05275 R21 2.66039 0.00003 -0.00006 0.00021 0.00015 2.66053 R22 2.65755 0.00002 -0.00054 0.00061 0.00007 2.65762 R23 2.62998 -0.00003 -0.00007 -0.00006 -0.00013 2.62985 R24 2.05275 0.00001 0.00000 -0.00001 -0.00000 2.05275 R25 2.64213 0.00007 -0.00010 0.00030 0.00020 2.64233 R26 2.05410 0.00000 0.00004 -0.00003 0.00001 2.05411 R27 2.63674 -0.00004 0.00015 -0.00034 -0.00018 2.63656 R28 2.05339 -0.00000 0.00002 -0.00002 -0.00001 2.05339 R29 2.63406 0.00001 0.00006 0.00000 0.00006 2.63412 R30 2.05390 0.00001 0.00001 0.00000 0.00001 2.05392 R31 2.05551 -0.00000 0.00006 -0.00007 -0.00001 2.05550 A1 2.22215 -0.00002 0.00007 0.00039 0.00046 2.22261 A2 2.05209 0.00001 -0.00003 -0.00024 -0.00027 2.05182 A3 2.00894 0.00001 -0.00003 -0.00016 -0.00019 2.00875 A4 2.17098 -0.00000 -0.00065 0.00004 -0.00061 2.17036 A5 2.08496 0.00040 0.00136 -0.00108 0.00028 2.08524 A6 2.01803 -0.00004 -0.00088 0.00128 0.00040 2.01843 A7 2.17093 0.00001 -0.00055 0.00002 -0.00053 2.17040 A8 2.01804 -0.00003 -0.00111 0.00152 0.00041 2.01845 A9 2.08502 0.00038 0.00153 -0.00137 0.00016 2.08518 A10 2.22223 -0.00006 0.00014 0.00017 0.00032 2.22255 A11 2.05200 0.00003 -0.00032 0.00020 -0.00013 2.05187 A12 2.00895 0.00002 0.00018 -0.00037 -0.00019 2.00876 A13 2.07365 0.00004 0.00014 -0.00026 -0.00012 2.07354 A14 2.15235 -0.00007 -0.00015 0.00024 0.00009 2.15243 A15 2.05719 0.00003 0.00001 0.00001 0.00003 2.05722 A16 2.11673 -0.00003 -0.00005 0.00002 -0.00003 2.11670 A17 2.07740 -0.00000 -0.00000 -0.00013 -0.00013 2.07727 A18 2.08904 0.00003 0.00005 0.00011 0.00016 2.08920 A19 2.09571 -0.00001 0.00006 -0.00010 -0.00003 2.09568 A20 2.08986 0.00002 -0.00005 0.00022 0.00017 2.09003 A21 2.09761 -0.00002 -0.00001 -0.00013 -0.00014 2.09747 A22 2.08432 0.00002 -0.00006 0.00015 0.00008 2.08441 A23 2.10041 -0.00003 0.00001 -0.00016 -0.00015 2.10026 A24 2.09844 0.00000 0.00006 0.00001 0.00007 2.09851 A25 2.10200 -0.00002 -0.00006 0.00002 -0.00004 2.10196 A26 2.09396 0.00001 0.00010 -0.00005 0.00006 2.09401 A27 2.08720 0.00000 -0.00005 0.00003 -0.00001 2.08719 A28 2.11035 -0.00001 0.00010 -0.00010 -0.00000 2.11035 A29 2.09094 -0.00002 -0.00004 0.00012 0.00008 2.09102 A30 2.08180 0.00002 -0.00005 -0.00000 -0.00006 2.08175 A31 2.15235 -0.00005 -0.00013 0.00023 0.00010 2.15245 A32 2.07353 0.00005 -0.00016 0.00017 0.00001 2.07354 A33 2.05731 0.00000 0.00029 -0.00039 -0.00011 2.05720 A34 2.11041 -0.00002 0.00006 -0.00012 -0.00006 2.11035 A35 2.09095 -0.00001 0.00007 -0.00004 0.00003 2.09098 A36 2.08175 0.00003 -0.00012 0.00015 0.00003 2.08178 A37 2.10186 0.00001 -0.00023 0.00034 0.00011 2.10197 A38 2.08707 0.00001 0.00005 0.00002 0.00007 2.08714 A39 2.09423 -0.00002 0.00018 -0.00036 -0.00018 2.09405 A40 2.08440 0.00001 0.00006 -0.00006 -0.00000 2.08440 A41 2.09873 -0.00002 -0.00009 -0.00006 -0.00015 2.09858 A42 2.10004 0.00001 0.00003 0.00012 0.00016 2.10019 A43 2.09578 -0.00002 0.00008 -0.00018 -0.00010 2.09568 A44 2.09726 0.00002 0.00013 0.00001 0.00014 2.09740 A45 2.09015 0.00000 -0.00021 0.00017 -0.00004 2.09011 A46 2.11654 0.00001 -0.00025 0.00042 0.00017 2.11671 A47 2.07731 -0.00001 0.00021 -0.00029 -0.00008 2.07723 A48 2.08932 -0.00000 0.00004 -0.00013 -0.00008 2.08923 D1 -3.09191 -0.00147 0.00396 -0.00478 -0.00082 -3.09273 D2 -0.10245 0.00146 0.00252 -0.00270 -0.00018 -0.10263 D3 0.04529 -0.00145 0.00562 -0.00488 0.00074 0.04603 D4 3.03475 0.00148 0.00418 -0.00280 0.00138 3.03613 D5 -0.16675 0.00003 0.01075 0.00143 0.01218 -0.15457 D6 2.97450 0.00002 0.01046 0.00120 0.01166 2.98615 D7 2.97914 0.00001 0.00912 0.00153 0.01065 2.98979 D8 -0.16280 -0.00000 0.00883 0.00130 0.01013 -0.15267 D9 -1.25664 0.00581 0.00000 0.00000 0.00000 -1.25664 D10 2.03153 0.00296 0.00090 -0.00117 -0.00028 2.03126 D11 2.03183 0.00295 0.00121 -0.00182 -0.00061 2.03122 D12 -0.96318 0.00010 0.00211 -0.00299 -0.00089 -0.96407 D13 -3.09214 -0.00146 0.00410 -0.00460 -0.00050 -3.09264 D14 0.04495 -0.00144 0.00570 -0.00452 0.00119 0.04613 D15 -0.10238 0.00145 0.00296 -0.00315 -0.00020 -0.10257 D16 3.03471 0.00147 0.00455 -0.00306 0.00149 3.03620 D17 2.97328 0.00002 0.01143 0.00222 0.01365 2.98694 D18 -0.16801 0.00003 0.01135 0.00293 0.01428 -0.15373 D19 -0.16390 0.00000 0.00987 0.00213 0.01201 -0.15189 D20 2.97799 0.00001 0.00979 0.00284 0.01263 2.99063 D21 -3.12963 0.00001 -0.00106 0.00081 -0.00025 -3.12988 D22 0.00667 0.00001 -0.00077 0.00097 0.00020 0.00686 D23 0.01169 -0.00000 -0.00098 0.00014 -0.00084 0.01084 D24 -3.13521 0.00000 -0.00070 0.00030 -0.00040 -3.13560 D25 3.12908 -0.00001 0.00073 -0.00037 0.00035 3.12944 D26 -0.02693 0.00001 0.00095 0.00088 0.00183 -0.02510 D27 -0.01221 0.00000 0.00065 0.00033 0.00098 -0.01124 D28 3.11496 0.00002 0.00086 0.00159 0.00245 3.11741 D29 -0.00405 0.00000 0.00072 -0.00045 0.00027 -0.00378 D30 3.13877 0.00001 -0.00010 0.00059 0.00049 3.13927 D31 -3.14031 -0.00000 0.00043 -0.00061 -0.00018 -3.14049 D32 0.00252 0.00000 -0.00039 0.00043 0.00004 0.00256 D33 -0.00336 -0.00000 -0.00010 0.00029 0.00019 -0.00317 D34 -3.13893 0.00000 -0.00033 0.00029 -0.00004 -3.13897 D35 3.13699 -0.00001 0.00073 -0.00076 -0.00003 3.13696 D36 0.00142 -0.00000 0.00050 -0.00076 -0.00026 0.00116 D37 0.00280 0.00000 -0.00023 0.00017 -0.00006 0.00274 D38 -3.13134 -0.00000 0.00008 -0.00105 -0.00096 -3.13230 D39 3.13838 -0.00000 -0.00000 0.00017 0.00017 3.13855 D40 0.00424 -0.00001 0.00031 -0.00105 -0.00074 0.00351 D41 0.00517 -0.00000 -0.00005 -0.00049 -0.00054 0.00463 D42 -3.12208 -0.00002 -0.00027 -0.00174 -0.00201 -3.12409 D43 3.13934 0.00000 -0.00036 0.00072 0.00036 3.13970 D44 0.01209 -0.00001 -0.00058 -0.00053 -0.00111 0.01099 D45 3.12896 -0.00000 0.00005 0.00046 0.00051 3.12948 D46 -0.02640 -0.00000 0.00135 -0.00024 0.00111 -0.02529 D47 -0.01228 0.00001 0.00034 0.00068 0.00102 -0.01126 D48 3.11554 0.00001 0.00164 -0.00002 0.00162 3.11716 D49 -3.12943 0.00000 -0.00022 -0.00028 -0.00050 -3.12994 D50 0.00689 0.00000 0.00051 -0.00070 -0.00019 0.00671 D51 0.01183 -0.00001 -0.00050 -0.00049 -0.00099 0.01084 D52 -3.13503 -0.00000 0.00023 -0.00091 -0.00067 -3.13571 D53 0.00517 -0.00000 0.00001 -0.00052 -0.00052 0.00465 D54 3.13985 -0.00001 0.00055 -0.00082 -0.00026 3.13959 D55 -3.12273 -0.00000 -0.00128 0.00017 -0.00111 -3.12384 D56 0.01196 -0.00001 -0.00073 -0.00012 -0.00086 0.01110 D57 0.00280 0.00000 -0.00022 0.00017 -0.00005 0.00275 D58 3.13839 -0.00000 -0.00028 0.00047 0.00018 3.13857 D59 -3.13185 0.00001 -0.00077 0.00046 -0.00031 -3.13216 D60 0.00373 0.00000 -0.00083 0.00076 -0.00007 0.00366 D61 -0.00328 -0.00000 0.00007 0.00001 0.00008 -0.00320 D62 3.13678 -0.00000 -0.00037 0.00069 0.00032 3.13710 D63 -3.13886 0.00000 0.00013 -0.00028 -0.00015 -3.13901 D64 0.00121 0.00000 -0.00031 0.00039 0.00008 0.00129 D65 -0.00420 0.00000 0.00030 0.00016 0.00045 -0.00375 D66 -3.14049 0.00000 -0.00044 0.00057 0.00013 -3.14036 D67 3.13891 0.00000 0.00073 -0.00051 0.00022 3.13913 D68 0.00262 0.00000 -0.00000 -0.00010 -0.00010 0.00252 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.039249 0.001800 NO RMS Displacement 0.013977 0.001200 NO Predicted change in Energy=-1.018759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242867 -0.366554 0.089542 2 6 0 0.957398 0.134817 -0.255806 3 6 0 2.210099 -0.136178 0.467864 4 6 0 2.511353 0.366621 1.679357 5 6 0 3.759634 0.186821 2.433886 6 6 0 3.961019 0.944866 3.601158 7 6 0 5.131571 0.825632 4.348557 8 6 0 6.130392 -0.061714 3.946611 9 6 0 5.943657 -0.829573 2.793057 10 6 0 4.774285 -0.709830 2.048197 11 1 0 4.641857 -1.327370 1.164406 12 1 0 6.712258 -1.530004 2.476517 13 1 0 7.043520 -0.159849 4.527362 14 1 0 5.262128 1.425272 5.245612 15 1 0 3.186691 1.639295 3.919484 16 1 0 1.758060 0.981338 2.171793 17 6 0 -1.520277 -0.186696 -0.614605 18 6 0 -1.693065 0.709352 -1.686709 19 6 0 -2.922711 0.829193 -2.327270 20 6 0 -4.015455 0.062043 -1.911912 21 6 0 -3.864666 -0.824694 -0.845348 22 6 0 -2.632267 -0.944049 -0.205072 23 1 0 -2.521135 -1.638078 0.625056 24 1 0 -4.707125 -1.423843 -0.509786 25 1 0 -4.974871 0.160194 -2.412507 26 1 0 -3.032456 1.529259 -3.151533 27 1 0 -0.861207 1.326503 -2.013997 28 1 0 -0.293250 -0.980044 0.988937 29 1 0 1.064244 0.669623 -1.201667 30 1 0 2.975527 -0.672355 -0.096684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345836 0.000000 3 C 2.492637 1.471868 0.000000 4 C 3.263553 2.492662 1.345837 0.000000 5 C 4.671422 3.884543 2.524011 1.469642 0.000000 6 C 5.632399 4.955208 3.748588 2.475726 1.406311 7 C 6.960251 6.253088 4.951753 3.768404 2.440544 8 C 7.455758 6.667743 5.241748 4.292011 2.823225 9 C 6.767308 5.923545 4.452727 3.801568 2.435574 10 C 5.396850 4.537674 3.066200 2.532914 1.407926 11 H 5.093037 4.210728 2.795990 2.770168 2.163948 12 H 7.444799 6.584499 5.123171 4.677634 3.415742 13 H 8.533956 7.746380 6.312056 5.378554 3.909825 14 H 7.752462 7.103631 5.880467 4.626628 3.420095 15 H 5.518492 4.966512 4.002464 2.663447 2.155213 16 H 3.186893 2.692748 2.087236 1.089871 2.169389 17 C 1.469677 2.524081 3.884584 4.671452 6.108214 18 C 2.532927 3.066354 4.537818 5.396758 6.854507 19 C 3.801626 4.452906 5.923719 6.767280 8.230127 20 C 4.292078 5.241874 6.667843 7.455816 8.908060 21 C 3.768467 4.951820 6.253107 6.960386 8.361010 22 C 2.475789 3.748629 4.955200 5.632562 7.007094 23 H 2.663467 4.002408 4.966386 5.518723 6.786028 24 H 4.626733 5.880540 7.103652 7.752711 9.107439 25 H 5.378623 6.312197 7.746494 8.534021 9.988985 26 H 4.677658 5.123343 6.584686 7.444665 8.895591 27 H 2.770138 2.796189 4.210936 5.092779 6.514193 28 H 1.089871 2.087204 2.692653 3.186845 4.458175 29 H 2.109365 1.091827 2.179365 3.238245 4.551425 30 H 3.238248 2.179378 1.091825 2.109325 2.785102 6 7 8 9 10 6 C 0.000000 7 C 1.393921 0.000000 8 C 2.416344 1.395201 0.000000 9 C 2.780740 2.412212 1.398272 0.000000 10 C 2.410624 2.788718 2.421374 1.391612 0.000000 11 H 3.400641 3.874797 3.399748 2.143593 1.086269 12 H 3.867702 3.398842 2.157688 1.086991 2.147529 13 H 3.402949 2.158400 1.086603 2.160103 3.405607 14 H 2.151256 1.086886 2.156945 3.400563 3.875578 15 H 1.087726 2.151444 3.399933 3.868464 3.397140 16 H 2.626298 4.017851 4.832724 4.602672 3.460193 17 C 7.006975 8.360913 8.908033 8.230174 6.854612 18 C 7.745042 9.111181 9.671366 8.986441 7.601988 19 C 9.085448 10.461269 11.050519 10.372162 8.986493 20 C 9.736398 11.110564 11.716476 11.050593 9.671493 21 C 9.173009 10.518199 11.110634 10.461415 9.111382 22 C 7.843903 9.173031 9.736487 9.085613 7.745263 23 H 7.585981 8.859923 9.400349 8.775341 7.490670 24 H 9.881668 11.201053 11.796891 11.166964 9.846331 25 H 10.799537 12.177643 12.799004 12.136383 10.756435 26 H 9.739047 11.108456 11.699257 11.021472 9.643440 27 H 7.411442 8.754791 9.291848 8.605963 7.239257 28 H 5.350494 6.631455 7.131223 6.494344 5.184107 29 H 5.615531 6.882767 7.259853 6.481827 5.121417 30 H 4.154592 5.162622 5.164716 4.145494 2.799545 11 12 13 14 15 11 H 0.000000 12 H 2.459524 0.000000 13 H 4.294248 2.488579 0.000000 14 H 4.961654 4.301676 2.490350 0.000000 15 H 4.302216 4.955425 4.299019 2.472218 0.000000 16 H 3.829000 5.562713 5.898059 4.682300 2.351238 17 C 6.514439 8.895738 9.988952 9.107228 6.785849 18 C 7.239360 9.643476 10.756306 9.846031 7.490408 19 C 8.606117 11.021561 12.136307 11.166711 8.775135 20 C 9.292106 11.699433 12.799000 11.796698 9.400202 21 C 8.755154 11.108716 12.177707 11.200916 8.859825 22 C 7.411834 9.739324 10.799619 9.881554 7.585902 23 H 7.189985 9.417810 10.435314 9.555775 7.360279 24 H 9.498194 11.803880 12.847109 11.858671 9.555814 25 H 10.367672 12.780779 13.881856 12.846921 10.435178 26 H 9.256497 11.661625 12.780603 11.803516 9.417493 27 H 6.886871 9.256442 10.367417 9.497732 7.189542 28 H 4.950425 7.182792 8.186658 7.400477 5.249670 29 H 4.731342 7.089955 8.322352 7.730501 5.627720 30 H 2.189988 4.617368 6.180051 6.178083 4.638742 16 17 18 19 20 16 H 0.000000 17 C 4.458229 0.000000 18 C 5.183848 1.407894 0.000000 19 C 6.494177 2.435585 1.391657 0.000000 20 C 7.131284 2.823258 2.421408 1.398260 0.000000 21 C 6.631737 2.440582 2.788734 2.412201 1.395205 22 C 5.350848 1.406351 2.410619 2.780731 2.416346 23 H 5.250261 2.155223 3.397114 3.868452 3.399942 24 H 7.400971 3.420164 3.875594 3.400523 2.156901 25 H 8.186724 3.909860 3.405673 2.160136 1.086605 26 H 7.182413 3.415727 2.147539 1.086989 2.157700 27 H 4.949802 2.163895 1.086269 2.143655 3.399788 28 H 3.074742 2.169411 3.460148 4.602677 4.832771 29 H 3.458146 2.785260 2.799928 4.145872 5.164972 30 H 3.059888 4.551523 5.121820 6.482235 7.260042 21 22 23 24 25 21 C 0.000000 22 C 1.393917 0.000000 23 H 2.151455 1.087722 0.000000 24 H 1.086885 2.151299 2.472310 0.000000 25 H 2.158367 3.402927 4.298999 2.490223 0.000000 26 H 3.398846 3.867691 4.955411 4.301645 2.488669 27 H 3.874810 3.400627 4.302174 4.961667 4.294336 28 H 4.017928 2.626396 2.351359 4.682459 5.898097 29 H 5.162760 4.154676 4.638679 6.178187 6.180337 30 H 6.882728 5.615418 5.627328 7.730364 8.322560 26 27 28 29 30 26 H 0.000000 27 H 2.459557 0.000000 28 H 5.562674 3.828883 0.000000 29 H 4.617781 2.190601 3.059891 0.000000 30 H 7.090491 4.732024 3.458055 2.583582 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3749478 0.1466808 0.1453900 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0481956715 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000066 0.000060 -0.000140 Rot= 1.000000 -0.000002 -0.000001 0.000019 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.104946938 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874905 0.004468671 0.003271898 2 6 0.000113985 -0.009067958 -0.003693486 3 6 0.003150195 0.009066320 -0.001958387 4 6 -0.002414011 -0.004467678 0.002384522 5 6 0.000014812 0.000005166 0.000003097 6 6 -0.000005688 0.000002168 -0.000004875 7 6 -0.000003833 -0.000005212 0.000006969 8 6 0.000004449 -0.000002012 -0.000000372 9 6 0.000010397 0.000003249 -0.000004880 10 6 -0.000000968 0.000008008 0.000003965 11 1 -0.000000081 -0.000009555 0.000008947 12 1 0.000000085 -0.000003261 0.000001742 13 1 0.000000435 0.000002133 0.000003995 14 1 0.000006783 0.000000472 0.000001265 15 1 -0.000003472 0.000000070 -0.000004107 16 1 -0.000005245 -0.000016170 0.000007061 17 6 -0.000017543 -0.000023361 0.000009120 18 6 -0.000025916 0.000010713 -0.000007873 19 6 0.000025974 0.000006162 0.000001227 20 6 -0.000001309 -0.000002719 -0.000001112 21 6 0.000001800 -0.000004583 -0.000004484 22 6 0.000026702 0.000004563 -0.000003491 23 1 0.000002750 -0.000000125 0.000005576 24 1 -0.000000724 0.000000140 0.000004799 25 1 0.000000197 0.000004658 -0.000001331 26 1 -0.000003733 0.000000109 -0.000003205 27 1 -0.000007082 0.000004419 -0.000001443 28 1 -0.000006438 0.000013962 0.000005952 29 1 0.000008973 0.000011350 -0.000012899 30 1 0.000003414 -0.000009697 -0.000018188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009067958 RMS 0.001682455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005804586 RMS 0.000682512 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 25 out of 31 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= -6.32D-07 DEPred=-1.02D-06 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.4210D+00 1.0538D-01 Trust test= 6.20D-01 RLast= 3.51D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.00174 0.01067 0.01589 0.01640 Eigenvalues --- 0.01755 0.01757 0.01763 0.01764 0.01911 Eigenvalues --- 0.02005 0.02097 0.02153 0.02222 0.02334 Eigenvalues --- 0.02422 0.02428 0.02506 0.02599 0.02653 Eigenvalues --- 0.02678 0.02705 0.02767 0.02848 0.02988 Eigenvalues --- 0.03224 0.11851 0.12079 0.12744 0.13558 Eigenvalues --- 0.13986 0.14649 0.15154 0.15643 0.15762 Eigenvalues --- 0.15879 0.15975 0.16001 0.16013 0.16053 Eigenvalues --- 0.16448 0.16877 0.19704 0.20742 0.21658 Eigenvalues --- 0.21978 0.22033 0.22281 0.22410 0.23367 Eigenvalues --- 0.24176 0.26975 0.32093 0.33157 0.33514 Eigenvalues --- 0.34631 0.34786 0.34796 0.34806 0.34809 Eigenvalues --- 0.34815 0.34817 0.34825 0.34830 0.34839 Eigenvalues --- 0.34928 0.35071 0.35173 0.35663 0.36864 Eigenvalues --- 0.38329 0.38423 0.39239 0.40122 0.40670 Eigenvalues --- 0.41914 0.41980 0.43001 0.44300 0.44991 Eigenvalues --- 0.49395 0.61391 0.644181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.62340676D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66563 0.31585 0.01852 Iteration 1 RMS(Cart)= 0.00397376 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000101 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 2.54326 -0.00004 -0.00010 0.00005 -0.00006 2.54320 R2 2.77729 0.00000 0.00000 0.00001 0.00001 2.77730 R3 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05955 R4 2.78143 0.00001 0.00013 -0.00005 0.00008 2.78151 R5 2.06325 0.00002 0.00002 0.00003 0.00004 2.06330 R6 2.54326 -0.00004 -0.00010 0.00004 -0.00007 2.54320 R7 2.06325 0.00002 0.00001 0.00003 0.00004 2.06329 R8 2.77722 0.00003 0.00006 -0.00000 0.00006 2.77728 R9 2.05956 -0.00000 -0.00001 0.00001 0.00000 2.05956 R10 2.65754 -0.00000 -0.00005 0.00003 -0.00002 2.65752 R11 2.66060 0.00001 0.00001 -0.00001 -0.00000 2.66059 R12 2.63413 0.00001 0.00007 -0.00005 0.00002 2.63415 R13 2.05550 0.00000 0.00000 -0.00000 0.00000 2.05551 R14 2.63655 0.00000 -0.00002 0.00003 0.00001 2.63655 R15 2.05392 0.00000 -0.00000 0.00001 0.00001 2.05392 R16 2.64235 0.00000 0.00003 -0.00003 0.00000 2.64235 R17 2.05338 0.00000 0.00001 -0.00000 0.00000 2.05339 R18 2.62977 0.00001 0.00003 -0.00001 0.00002 2.62979 R19 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R20 2.05275 -0.00000 0.00000 0.00000 0.00001 2.05276 R21 2.66053 0.00002 -0.00005 0.00006 0.00001 2.66054 R22 2.65762 -0.00003 -0.00004 -0.00000 -0.00005 2.65757 R23 2.62985 -0.00002 0.00004 -0.00006 -0.00002 2.62983 R24 2.05275 -0.00000 0.00000 0.00000 0.00000 2.05275 R25 2.64233 0.00000 -0.00007 0.00007 -0.00000 2.64233 R26 2.05411 0.00000 -0.00000 0.00001 0.00001 2.05412 R27 2.63656 0.00001 0.00007 -0.00004 0.00003 2.63658 R28 2.05339 0.00000 0.00000 -0.00000 0.00000 2.05339 R29 2.63412 0.00000 -0.00002 0.00002 0.00000 2.63412 R30 2.05392 0.00000 -0.00000 0.00001 0.00001 2.05392 R31 2.05550 0.00000 0.00001 0.00000 0.00001 2.05550 A1 2.22261 0.00002 -0.00015 0.00009 -0.00006 2.22255 A2 2.05182 -0.00001 0.00009 -0.00004 0.00004 2.05186 A3 2.00875 -0.00001 0.00006 -0.00005 0.00002 2.00877 A4 2.17036 0.00007 0.00018 -0.00030 -0.00013 2.17024 A5 2.08524 0.00039 -0.00004 0.00012 0.00008 2.08532 A6 2.01843 -0.00010 -0.00017 0.00019 0.00001 2.01844 A7 2.17040 0.00006 0.00016 -0.00033 -0.00017 2.17023 A8 2.01845 -0.00010 -0.00018 0.00019 0.00001 2.01846 A9 2.08518 0.00040 0.00001 0.00011 0.00012 2.08530 A10 2.22255 0.00004 -0.00010 0.00009 -0.00001 2.22254 A11 2.05187 -0.00002 0.00003 -0.00003 -0.00000 2.05187 A12 2.00876 -0.00002 0.00007 -0.00006 0.00001 2.00877 A13 2.07354 -0.00002 0.00004 -0.00001 0.00004 2.07357 A14 2.15243 0.00003 -0.00004 -0.00003 -0.00006 2.15237 A15 2.05722 -0.00001 -0.00001 0.00004 0.00003 2.05724 A16 2.11670 0.00000 0.00001 -0.00004 -0.00003 2.11667 A17 2.07727 -0.00001 0.00004 -0.00005 -0.00000 2.07727 A18 2.08920 0.00000 -0.00005 0.00008 0.00003 2.08923 A19 2.09568 0.00000 0.00001 -0.00001 0.00001 2.09569 A20 2.09003 0.00001 -0.00006 0.00008 0.00002 2.09006 A21 2.09747 -0.00001 0.00005 -0.00008 -0.00003 2.09744 A22 2.08441 -0.00000 -0.00003 0.00004 0.00001 2.08442 A23 2.10026 -0.00000 0.00005 -0.00007 -0.00002 2.10023 A24 2.09851 0.00001 -0.00002 0.00003 0.00001 2.09852 A25 2.10196 -0.00000 0.00001 -0.00003 -0.00002 2.10194 A26 2.09401 -0.00000 -0.00001 0.00002 0.00000 2.09402 A27 2.08719 0.00000 0.00000 0.00002 0.00002 2.08721 A28 2.11035 0.00000 0.00000 -0.00000 0.00000 2.11035 A29 2.09102 0.00000 -0.00003 -0.00002 -0.00005 2.09097 A30 2.08175 -0.00001 0.00002 0.00003 0.00004 2.08179 A31 2.15245 0.00002 -0.00004 -0.00003 -0.00007 2.15238 A32 2.07354 -0.00002 -0.00001 0.00003 0.00002 2.07355 A33 2.05720 0.00000 0.00005 0.00000 0.00005 2.05725 A34 2.11035 0.00000 0.00002 -0.00002 -0.00000 2.11035 A35 2.09098 0.00001 -0.00001 -0.00001 -0.00002 2.09096 A36 2.08178 -0.00001 -0.00002 0.00003 0.00002 2.08180 A37 2.10197 -0.00001 -0.00005 0.00001 -0.00003 2.10194 A38 2.08714 0.00001 -0.00002 0.00006 0.00004 2.08718 A39 2.09405 -0.00000 0.00007 -0.00007 -0.00000 2.09405 A40 2.08440 0.00000 0.00000 0.00002 0.00002 2.08442 A41 2.09858 -0.00000 0.00005 -0.00006 -0.00002 2.09856 A42 2.10019 0.00000 -0.00005 0.00004 -0.00001 2.10019 A43 2.09568 0.00000 0.00004 -0.00003 0.00000 2.09568 A44 2.09740 0.00000 -0.00004 0.00004 -0.00000 2.09739 A45 2.09011 -0.00000 0.00000 -0.00001 -0.00000 2.09011 A46 2.11671 -0.00000 -0.00007 0.00002 -0.00004 2.11667 A47 2.07723 -0.00000 0.00004 -0.00004 0.00000 2.07723 A48 2.08923 0.00000 0.00003 0.00001 0.00004 2.08927 D1 -3.09273 -0.00145 0.00044 -0.00021 0.00022 -3.09251 D2 -0.10263 0.00146 0.00016 -0.00018 -0.00002 -0.10265 D3 0.04603 -0.00145 -0.00002 0.00016 0.00014 0.04617 D4 3.03613 0.00147 -0.00029 0.00019 -0.00010 3.03602 D5 -0.15457 -0.00001 -0.00363 0.00071 -0.00292 -0.15750 D6 2.98615 -0.00001 -0.00347 0.00058 -0.00289 2.98327 D7 2.98979 -0.00001 -0.00319 0.00035 -0.00284 2.98695 D8 -0.15267 -0.00001 -0.00303 0.00022 -0.00281 -0.15547 D9 -1.25664 0.00580 -0.00000 0.00000 -0.00000 -1.25664 D10 2.03126 0.00295 0.00013 0.00020 0.00032 2.03158 D11 2.03122 0.00295 0.00025 -0.00002 0.00023 2.03145 D12 -0.96407 0.00010 0.00038 0.00017 0.00055 -0.96352 D13 -3.09264 -0.00145 0.00033 -0.00011 0.00023 -3.09241 D14 0.04613 -0.00145 -0.00016 0.00016 -0.00000 0.04613 D15 -0.10257 0.00146 0.00019 -0.00031 -0.00012 -0.10269 D16 3.03620 0.00146 -0.00031 -0.00004 -0.00035 3.03585 D17 2.98694 -0.00001 -0.00410 -0.00038 -0.00448 2.98246 D18 -0.15373 -0.00001 -0.00431 -0.00026 -0.00458 -0.15831 D19 -0.15189 -0.00001 -0.00361 -0.00064 -0.00425 -0.15615 D20 2.99063 -0.00001 -0.00382 -0.00053 -0.00435 2.98627 D21 -3.12988 -0.00000 0.00004 0.00019 0.00023 -3.12965 D22 0.00686 -0.00000 -0.00010 0.00017 0.00008 0.00694 D23 0.01084 0.00000 0.00024 0.00008 0.00032 0.01116 D24 -3.13560 0.00000 0.00010 0.00006 0.00017 -3.13544 D25 3.12944 -0.00000 -0.00009 -0.00017 -0.00025 3.12918 D26 -0.02510 -0.00001 -0.00057 -0.00009 -0.00066 -0.02577 D27 -0.01124 -0.00000 -0.00030 -0.00005 -0.00035 -0.01159 D28 3.11741 -0.00001 -0.00078 0.00002 -0.00076 3.11665 D29 -0.00378 0.00000 -0.00006 -0.00002 -0.00008 -0.00386 D30 3.13927 -0.00000 -0.00017 0.00006 -0.00011 3.13916 D31 -3.14049 0.00000 0.00008 -0.00001 0.00007 -3.14042 D32 0.00256 -0.00000 -0.00003 0.00008 0.00005 0.00260 D33 -0.00317 -0.00000 -0.00007 -0.00006 -0.00013 -0.00330 D34 -3.13897 -0.00000 -0.00000 0.00007 0.00007 -3.13890 D35 3.13696 0.00000 0.00004 -0.00015 -0.00011 3.13686 D36 0.00116 0.00000 0.00011 -0.00001 0.00010 0.00126 D37 0.00274 0.00000 0.00001 0.00009 0.00010 0.00285 D38 -3.13230 0.00000 0.00033 0.00003 0.00035 -3.13195 D39 3.13855 -0.00000 -0.00006 -0.00005 -0.00010 3.13845 D40 0.00351 0.00000 0.00026 -0.00011 0.00015 0.00366 D41 0.00463 0.00000 0.00018 -0.00003 0.00015 0.00478 D42 -3.12409 0.00001 0.00066 -0.00011 0.00055 -3.12353 D43 3.13970 -0.00000 -0.00014 0.00003 -0.00011 3.13960 D44 0.01099 0.00000 0.00035 -0.00004 0.00030 0.01129 D45 3.12948 -0.00000 -0.00017 -0.00004 -0.00020 3.12927 D46 -0.02529 -0.00000 -0.00032 -0.00005 -0.00036 -0.02565 D47 -0.01126 -0.00000 -0.00033 0.00009 -0.00024 -0.01150 D48 3.11716 -0.00000 -0.00047 0.00008 -0.00040 3.11676 D49 -3.12994 0.00000 0.00016 0.00002 0.00017 -3.12976 D50 0.00671 0.00000 0.00008 0.00009 0.00017 0.00687 D51 0.01084 0.00000 0.00031 -0.00010 0.00021 0.01105 D52 -3.13571 0.00000 0.00023 -0.00003 0.00020 -3.13550 D53 0.00465 0.00000 0.00017 -0.00006 0.00011 0.00476 D54 3.13959 0.00000 0.00011 -0.00013 -0.00001 3.13957 D55 -3.12384 0.00000 0.00032 -0.00005 0.00027 -3.12357 D56 0.01110 0.00000 0.00026 -0.00011 0.00014 0.01124 D57 0.00275 -0.00000 0.00001 0.00004 0.00005 0.00280 D58 3.13857 -0.00000 -0.00007 -0.00005 -0.00013 3.13844 D59 -3.13216 0.00000 0.00007 0.00011 0.00018 -3.13198 D60 0.00366 -0.00000 -0.00001 0.00001 0.00000 0.00366 D61 -0.00320 -0.00000 -0.00002 -0.00006 -0.00008 -0.00328 D62 3.13710 -0.00000 -0.00012 -0.00008 -0.00020 3.13690 D63 -3.13901 0.00000 0.00006 0.00004 0.00010 -3.13892 D64 0.00129 -0.00000 -0.00004 0.00002 -0.00002 0.00127 D65 -0.00375 -0.00000 -0.00014 0.00009 -0.00005 -0.00380 D66 -3.14036 -0.00000 -0.00006 0.00002 -0.00004 -3.14040 D67 3.13913 0.00000 -0.00004 0.00011 0.00006 3.13919 D68 0.00252 0.00000 0.00003 0.00004 0.00007 0.00259 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012204 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-1.447758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242836 -0.366467 0.089601 2 6 0 0.957236 0.135418 -0.255553 3 6 0 2.210036 -0.135850 0.467934 4 6 0 2.511012 0.366284 1.679733 5 6 0 3.759379 0.186552 2.434198 6 6 0 3.962817 0.947868 3.598970 7 6 0 5.133693 0.828958 4.345937 8 6 0 6.130698 -0.061388 3.946112 9 6 0 5.941779 -0.832689 2.795211 10 6 0 4.772071 -0.713289 2.050804 11 1 0 4.637630 -1.333828 1.169416 12 1 0 6.708810 -1.535687 2.480552 13 1 0 7.044021 -0.159302 4.526598 14 1 0 5.265952 1.431207 5.240995 15 1 0 3.189928 1.644685 3.915574 16 1 0 1.757507 0.980518 2.172447 17 6 0 -1.520290 -0.186633 -0.614486 18 6 0 -1.694094 0.712371 -1.683956 19 6 0 -2.923592 0.831962 -2.324824 20 6 0 -4.015196 0.061674 -1.912287 21 6 0 -3.863439 -0.827899 -0.848206 22 6 0 -2.631165 -0.947020 -0.207646 23 1 0 -2.519245 -1.643223 0.620560 24 1 0 -4.705081 -1.429369 -0.514742 25 1 0 -4.974552 0.159707 -2.413024 26 1 0 -3.034180 1.534340 -3.147009 27 1 0 -0.863193 1.332103 -2.008792 28 1 0 -0.293031 -0.980450 0.988666 29 1 0 1.063976 0.670693 -1.201186 30 1 0 2.975689 -0.671246 -0.097096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345805 0.000000 3 C 2.492568 1.471913 0.000000 4 C 3.263299 2.492559 1.345802 0.000000 5 C 4.671261 3.884505 2.524005 1.469673 0.000000 6 C 5.632997 4.954890 3.748343 2.475772 1.406301 7 C 6.960782 6.252799 4.951518 3.768443 2.440527 8 C 7.455714 6.667640 5.241647 4.292028 2.823210 9 C 6.766620 5.923687 4.452832 3.801578 2.435581 10 C 5.395915 4.537902 3.066422 2.532896 1.407924 11 H 5.091240 4.211237 2.796505 2.770074 2.163921 12 H 7.443729 6.584791 5.123392 4.677640 3.415758 13 H 8.533941 7.746276 6.311951 5.378574 3.909812 14 H 7.753402 7.103249 5.880171 4.626699 3.420094 15 H 5.519662 4.965995 4.002089 2.663498 2.155204 16 H 3.186532 2.692547 2.087205 1.089872 2.169421 17 C 1.469683 2.524021 3.884526 4.671247 6.108080 18 C 2.532893 3.066392 4.537878 5.396026 6.853907 19 C 3.801596 4.452851 5.923705 6.766701 8.229637 20 C 4.292035 5.241687 6.667681 7.455655 8.907948 21 C 3.768444 4.951578 6.252859 6.960616 8.361258 22 C 2.475786 3.748412 4.954960 5.632846 7.007380 23 H 2.663468 4.002131 4.966041 5.519370 6.786639 24 H 4.626729 5.880270 7.103357 7.753199 9.107937 25 H 5.378581 6.312003 7.746327 8.533874 9.988885 26 H 4.677640 5.123368 6.584766 7.443853 8.894877 27 H 2.770060 2.796401 4.211150 5.091491 6.513110 28 H 1.089869 2.087202 2.692556 3.186522 4.457968 29 H 2.109405 1.091849 2.179432 3.238251 4.551440 30 H 3.238309 2.179442 1.091848 2.109387 2.785217 6 7 8 9 10 6 C 0.000000 7 C 1.393933 0.000000 8 C 2.416364 1.395204 0.000000 9 C 2.780774 2.412224 1.398273 0.000000 10 C 2.410633 2.788714 2.421369 1.391623 0.000000 11 H 3.400624 3.874791 3.399764 2.143631 1.086273 12 H 3.867736 3.398853 2.157692 1.086992 2.147552 13 H 3.402961 2.158391 1.086605 2.160113 3.405615 14 H 2.151285 1.086889 2.156931 3.400563 3.875577 15 H 1.087727 2.151475 3.399963 3.868499 3.397144 16 H 2.626676 4.018166 4.832831 4.602575 3.459968 17 C 7.007479 8.361382 8.907994 8.229574 6.853827 18 C 7.743733 9.109987 9.670767 8.986473 7.602120 19 C 9.084458 10.460348 11.050017 10.372108 8.986498 20 C 9.736939 11.111087 11.716447 11.049967 9.670715 21 C 9.175020 10.520108 11.111066 10.460249 9.109854 22 C 7.846115 9.175087 9.736955 9.084360 7.743587 23 H 7.589585 8.863270 9.401224 8.773540 7.488235 24 H 9.884651 11.203914 11.797656 11.165458 9.844349 25 H 10.800085 12.178180 12.798987 12.135768 10.755676 26 H 9.737050 11.106572 11.698448 11.021826 9.643996 27 H 7.408440 8.752049 9.290705 8.606533 7.240176 28 H 5.352041 6.632839 7.131301 6.492942 5.182159 29 H 5.614410 6.881730 7.259634 6.482616 5.122579 30 H 4.154137 5.162183 5.164643 4.145985 2.800399 11 12 13 14 15 11 H 0.000000 12 H 2.459596 0.000000 13 H 4.294287 2.488595 0.000000 14 H 4.961650 4.301668 2.490303 0.000000 15 H 4.302182 4.955460 4.299041 2.472285 0.000000 16 H 3.828495 5.562519 5.898174 4.682766 2.351902 17 C 6.512936 8.894790 9.988940 9.108081 6.786849 18 C 7.240123 9.643945 10.755717 9.844487 7.488499 19 C 8.606534 11.021822 12.135810 11.165543 8.773722 20 C 9.290625 11.698414 12.798998 11.797660 9.401260 21 C 8.751853 11.106486 12.178186 11.203915 8.863253 22 C 7.408191 9.736944 10.800129 9.884742 7.589664 23 H 7.184554 9.414251 10.436245 9.560849 7.366282 24 H 9.493775 11.800847 12.847941 11.863090 9.560788 25 H 10.366222 12.779765 13.881867 12.847905 10.436237 26 H 9.258217 11.662777 12.779781 11.800909 9.414445 27 H 6.889647 9.258167 10.366274 9.493980 7.184957 28 H 4.946611 7.180515 8.186793 7.402749 5.252536 29 H 4.733800 7.091365 8.322100 7.728951 5.625795 30 H 2.192057 4.618194 6.179964 6.177445 4.637990 16 17 18 19 20 16 H 0.000000 17 C 4.457935 0.000000 18 C 5.182402 1.407900 0.000000 19 C 6.493088 2.435580 1.391646 0.000000 20 C 7.131158 2.823208 2.421375 1.398260 0.000000 21 C 6.632476 2.440531 2.788721 2.412229 1.395220 22 C 5.351699 1.406326 2.410638 2.780780 2.416363 23 H 5.251949 2.155204 3.397130 3.868504 3.399979 24 H 7.402268 3.420122 3.875585 3.400547 2.156916 25 H 8.186629 3.909811 3.405640 2.160126 1.086606 26 H 7.180779 3.415741 2.147554 1.086992 2.157701 27 H 4.947164 2.163891 1.086270 2.143656 3.399769 28 H 3.074319 2.169425 3.459990 4.602598 4.832811 29 H 3.458088 2.785257 2.800313 4.145994 5.164742 30 H 3.059921 4.551524 5.122440 6.482586 7.259791 21 22 23 24 25 21 C 0.000000 22 C 1.393918 0.000000 23 H 2.151484 1.087726 0.000000 24 H 1.086889 2.151301 2.472352 0.000000 25 H 2.158377 3.402940 4.299037 2.490232 0.000000 26 H 3.398873 3.867742 4.955466 4.301664 2.488653 27 H 3.874796 3.400626 4.302158 4.961655 4.294321 28 H 4.018107 2.626623 2.351765 4.682729 5.898143 29 H 5.162344 4.154298 4.638151 6.177661 6.180088 30 H 6.882033 5.614721 5.626195 7.729386 8.322280 26 27 28 29 30 26 H 0.000000 27 H 2.459599 0.000000 28 H 5.562542 3.828543 0.000000 29 H 4.618117 2.191728 3.059934 0.000000 30 H 7.091199 4.733392 3.458181 2.583497 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3752625 0.1466570 0.1454194 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 871.0524555940 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000009 -0.000033 -0.000008 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) = -618.104947091 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000916968 0.004470918 0.003279812 2 6 0.000170371 -0.009079432 -0.003706251 3 6 0.003128092 0.009077487 -0.002006777 4 6 -0.002388711 -0.004465385 0.002437671 5 6 0.000005906 -0.000008401 -0.000007376 6 6 0.000002369 0.000003611 0.000005732 7 6 -0.000009873 0.000002193 0.000000992 8 6 0.000003058 -0.000008201 -0.000004043 9 6 0.000008394 0.000003273 0.000005041 10 6 -0.000006412 0.000005618 -0.000002572 11 1 -0.000002469 -0.000000908 0.000000160 12 1 -0.000000288 -0.000000643 -0.000000193 13 1 0.000000227 0.000001955 0.000001421 14 1 0.000002912 -0.000000295 -0.000000058 15 1 -0.000001418 -0.000000499 -0.000001585 16 1 -0.000000049 -0.000001658 -0.000000919 17 6 -0.000001017 -0.000006061 0.000004250 18 6 -0.000009700 0.000003887 -0.000006255 19 6 0.000011387 0.000002727 0.000001307 20 6 -0.000004827 -0.000004614 0.000005970 21 6 -0.000004352 0.000001628 -0.000006367 22 6 0.000011981 0.000005300 0.000000893 23 1 0.000000069 -0.000000901 0.000001028 24 1 0.000001297 -0.000001182 0.000000513 25 1 0.000000680 0.000001563 -0.000001658 26 1 -0.000002121 -0.000001127 -0.000000925 27 1 -0.000001389 0.000000707 0.000001032 28 1 -0.000000241 -0.000000371 -0.000001152 29 1 -0.000000864 0.000000654 -0.000001843 30 1 0.000003958 -0.000001841 0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.009079432 RMS 0.001685199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005808848 RMS 0.000682921 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 25 out of 31 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= -1.53D-07 DEPred=-1.45D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.07D-02 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00103 0.00169 0.01071 0.01588 0.01640 Eigenvalues --- 0.01755 0.01757 0.01763 0.01764 0.01908 Eigenvalues --- 0.02005 0.02102 0.02153 0.02225 0.02337 Eigenvalues --- 0.02422 0.02427 0.02508 0.02600 0.02653 Eigenvalues --- 0.02679 0.02706 0.02769 0.02848 0.03026 Eigenvalues --- 0.03224 0.11897 0.12084 0.12738 0.13519 Eigenvalues --- 0.13947 0.14492 0.15158 0.15619 0.15751 Eigenvalues --- 0.15810 0.15976 0.16002 0.16012 0.16056 Eigenvalues --- 0.16362 0.16558 0.19741 0.20787 0.21653 Eigenvalues --- 0.21972 0.22033 0.22272 0.22411 0.23371 Eigenvalues --- 0.24088 0.26694 0.32090 0.33140 0.33505 Eigenvalues --- 0.34436 0.34787 0.34796 0.34806 0.34809 Eigenvalues --- 0.34815 0.34817 0.34823 0.34828 0.34837 Eigenvalues --- 0.34894 0.35019 0.35152 0.35638 0.36837 Eigenvalues --- 0.38330 0.38425 0.38991 0.40146 0.40706 Eigenvalues --- 0.41919 0.41979 0.43011 0.44253 0.44807 Eigenvalues --- 0.49389 0.60873 0.644181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.28697727D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74897 0.15434 0.09587 0.00081 Iteration 1 RMS(Cart)= 0.00034197 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000005 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 2.54320 -0.00001 -0.00001 -0.00001 -0.00001 2.54319 R2 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77729 R3 2.05955 -0.00000 0.00000 -0.00000 -0.00000 2.05955 R4 2.78151 -0.00000 0.00000 0.00000 0.00000 2.78151 R5 2.06330 0.00000 -0.00001 0.00001 0.00000 2.06330 R6 2.54320 -0.00001 -0.00000 -0.00001 -0.00001 2.54319 R7 2.06329 0.00000 -0.00001 0.00001 0.00000 2.06330 R8 2.77728 0.00000 -0.00001 0.00001 0.00001 2.77729 R9 2.05956 -0.00000 -0.00000 -0.00000 -0.00000 2.05955 R10 2.65752 0.00000 -0.00001 0.00002 0.00001 2.65753 R11 2.66059 -0.00000 0.00000 -0.00002 -0.00001 2.66058 R12 2.63415 -0.00000 0.00001 -0.00002 -0.00001 2.63415 R13 2.05551 0.00000 -0.00000 0.00000 0.00000 2.05551 R14 2.63655 0.00001 -0.00001 0.00002 0.00001 2.63657 R15 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R16 2.64235 -0.00000 0.00001 -0.00002 -0.00001 2.64235 R17 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R18 2.62979 0.00001 0.00000 0.00001 0.00002 2.62980 R19 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R20 2.05276 0.00000 -0.00000 0.00000 0.00000 2.05276 R21 2.66054 0.00001 -0.00002 0.00003 0.00001 2.66055 R22 2.65757 -0.00001 0.00000 -0.00002 -0.00002 2.65755 R23 2.62983 -0.00001 0.00002 -0.00003 -0.00001 2.62982 R24 2.05275 -0.00000 -0.00000 0.00000 -0.00000 2.05275 R25 2.64233 0.00000 -0.00002 0.00003 0.00001 2.64234 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.63658 -0.00000 0.00001 -0.00002 -0.00001 2.63658 R28 2.05339 0.00000 -0.00000 0.00000 0.00000 2.05339 R29 2.63412 0.00000 -0.00001 0.00002 0.00001 2.63413 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 2.22255 0.00001 -0.00003 0.00003 0.00000 2.22255 A2 2.05186 -0.00000 0.00001 -0.00001 0.00000 2.05187 A3 2.00877 -0.00000 0.00001 -0.00002 -0.00001 2.00876 A4 2.17024 0.00010 0.00009 -0.00014 -0.00005 2.17019 A5 2.08532 0.00036 -0.00005 0.00005 0.00001 2.08533 A6 2.01844 -0.00010 -0.00004 0.00009 0.00005 2.01849 A7 2.17023 0.00010 0.00009 -0.00014 -0.00005 2.17018 A8 2.01846 -0.00010 -0.00004 0.00010 0.00006 2.01852 A9 2.08530 0.00036 -0.00004 0.00004 -0.00000 2.08530 A10 2.22254 -0.00000 -0.00003 0.00001 -0.00002 2.22252 A11 2.05187 0.00000 0.00001 -0.00001 0.00001 2.05188 A12 2.00877 0.00000 0.00002 -0.00000 0.00001 2.00878 A13 2.07357 -0.00000 0.00000 -0.00001 -0.00001 2.07357 A14 2.15237 0.00000 0.00001 -0.00001 -0.00000 2.15237 A15 2.05724 0.00000 -0.00001 0.00002 0.00001 2.05725 A16 2.11667 -0.00000 0.00001 -0.00002 -0.00001 2.11667 A17 2.07727 -0.00000 0.00001 -0.00002 -0.00001 2.07726 A18 2.08923 0.00000 -0.00002 0.00004 0.00002 2.08925 A19 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A20 2.09006 0.00000 -0.00002 0.00004 0.00002 2.09007 A21 2.09744 -0.00000 0.00002 -0.00004 -0.00002 2.09742 A22 2.08442 0.00000 -0.00001 0.00001 0.00000 2.08442 A23 2.10023 -0.00000 0.00002 -0.00004 -0.00002 2.10022 A24 2.09852 0.00000 -0.00001 0.00002 0.00001 2.09853 A25 2.10194 -0.00000 0.00001 -0.00002 -0.00001 2.10193 A26 2.09402 0.00000 -0.00001 0.00001 0.00001 2.09402 A27 2.08721 0.00000 -0.00000 0.00000 -0.00000 2.08721 A28 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A29 2.09097 -0.00000 0.00000 -0.00002 -0.00001 2.09096 A30 2.08179 0.00000 -0.00001 0.00002 0.00001 2.08180 A31 2.15238 0.00001 0.00001 0.00001 0.00001 2.15240 A32 2.07355 -0.00001 -0.00001 -0.00001 -0.00001 2.07354 A33 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 A34 2.11035 0.00000 0.00001 -0.00001 -0.00000 2.11035 A35 2.09096 0.00000 0.00000 -0.00001 -0.00001 2.09096 A36 2.08180 -0.00000 -0.00001 0.00001 0.00001 2.08180 A37 2.10194 -0.00000 -0.00000 0.00000 0.00000 2.10194 A38 2.08718 0.00000 -0.00002 0.00003 0.00001 2.08719 A39 2.09405 -0.00000 0.00002 -0.00003 -0.00002 2.09404 A40 2.08442 -0.00000 -0.00001 0.00000 -0.00000 2.08442 A41 2.09856 -0.00000 0.00002 -0.00003 -0.00001 2.09855 A42 2.10019 0.00000 -0.00001 0.00003 0.00002 2.10020 A43 2.09568 -0.00000 0.00001 -0.00001 -0.00000 2.09568 A44 2.09739 0.00000 -0.00001 0.00002 0.00001 2.09740 A45 2.09011 -0.00000 0.00000 -0.00001 -0.00001 2.09010 A46 2.11667 0.00000 -0.00001 0.00001 0.00000 2.11667 A47 2.07723 -0.00000 0.00001 -0.00001 0.00000 2.07723 A48 2.08927 -0.00000 -0.00000 0.00000 -0.00000 2.08927 D1 -3.09251 -0.00146 0.00003 -0.00007 -0.00004 -3.09255 D2 -0.10265 0.00146 0.00003 -0.00005 -0.00003 -0.10268 D3 0.04617 -0.00146 -0.00010 0.00001 -0.00008 0.04609 D4 3.03602 0.00146 -0.00010 0.00003 -0.00007 3.03595 D5 -0.15750 -0.00000 -0.00042 -0.00002 -0.00044 -0.15794 D6 2.98327 -0.00000 -0.00038 -0.00004 -0.00042 2.98284 D7 2.98695 -0.00000 -0.00030 -0.00010 -0.00040 2.98655 D8 -0.15547 -0.00000 -0.00026 -0.00012 -0.00038 -0.15586 D9 -1.25664 0.00581 0.00000 0.00000 -0.00000 -1.25664 D10 2.03158 0.00295 -0.00005 0.00002 -0.00003 2.03155 D11 2.03145 0.00295 0.00000 -0.00001 -0.00001 2.03144 D12 -0.96352 0.00009 -0.00005 0.00001 -0.00004 -0.96356 D13 -3.09241 -0.00146 -0.00000 -0.00004 -0.00004 -3.09245 D14 0.04613 -0.00146 -0.00010 0.00007 -0.00003 0.04610 D15 -0.10269 0.00146 0.00005 -0.00005 0.00000 -0.10269 D16 3.03585 0.00146 -0.00005 0.00006 0.00001 3.03586 D17 2.98246 0.00000 -0.00018 0.00009 -0.00008 2.98238 D18 -0.15831 -0.00000 -0.00021 0.00012 -0.00010 -0.15840 D19 -0.15615 -0.00000 -0.00008 -0.00001 -0.00009 -0.15624 D20 2.98627 -0.00000 -0.00011 0.00001 -0.00010 2.98617 D21 -3.12965 -0.00000 -0.00003 0.00001 -0.00002 -3.12967 D22 0.00694 -0.00000 -0.00004 0.00002 -0.00002 0.00692 D23 0.01116 -0.00000 -0.00000 -0.00001 -0.00001 0.01115 D24 -3.13544 -0.00000 -0.00000 -0.00000 -0.00001 -3.13545 D25 3.12918 0.00000 0.00003 -0.00002 0.00001 3.12920 D26 -0.02577 -0.00000 -0.00001 -0.00003 -0.00003 -0.02580 D27 -0.01159 0.00000 -0.00001 0.00000 -0.00000 -0.01159 D28 3.11665 -0.00000 -0.00004 -0.00000 -0.00005 3.11660 D29 -0.00386 0.00000 -0.00000 0.00002 0.00001 -0.00385 D30 3.13916 -0.00000 -0.00002 0.00000 -0.00002 3.13914 D31 -3.14042 0.00000 -0.00000 0.00001 0.00001 -3.14041 D32 0.00260 -0.00000 -0.00002 -0.00000 -0.00002 0.00258 D33 -0.00330 0.00000 0.00001 -0.00001 0.00000 -0.00330 D34 -3.13890 -0.00000 -0.00001 -0.00000 -0.00002 -3.13892 D35 3.13686 0.00000 0.00003 0.00000 0.00003 3.13689 D36 0.00126 0.00000 0.00000 0.00001 0.00001 0.00127 D37 0.00285 -0.00000 -0.00002 0.00001 -0.00001 0.00283 D38 -3.13195 0.00000 0.00000 0.00002 0.00002 -3.13193 D39 3.13845 0.00000 0.00001 -0.00001 0.00000 3.13845 D40 0.00366 0.00000 0.00003 0.00000 0.00004 0.00369 D41 0.00478 0.00000 0.00002 -0.00000 0.00001 0.00479 D42 -3.12353 0.00000 0.00005 0.00001 0.00006 -3.12347 D43 3.13960 -0.00000 -0.00001 -0.00001 -0.00002 3.13958 D44 0.01129 0.00000 0.00003 -0.00000 0.00003 0.01132 D45 3.12927 -0.00000 0.00000 -0.00004 -0.00003 3.12924 D46 -0.02565 -0.00000 -0.00001 -0.00005 -0.00006 -0.02571 D47 -0.01150 -0.00000 -0.00004 -0.00001 -0.00005 -0.01155 D48 3.11676 -0.00000 -0.00005 -0.00002 -0.00008 3.11669 D49 -3.12976 0.00000 0.00000 0.00003 0.00004 -3.12973 D50 0.00687 0.00000 -0.00002 0.00004 0.00002 0.00689 D51 0.01105 0.00000 0.00004 0.00001 0.00005 0.01110 D52 -3.13550 0.00000 0.00001 0.00001 0.00003 -3.13547 D53 0.00476 0.00000 0.00002 0.00001 0.00003 0.00479 D54 3.13957 0.00000 0.00003 -0.00001 0.00002 3.13959 D55 -3.12357 0.00000 0.00004 0.00002 0.00005 -3.12352 D56 0.01124 0.00000 0.00005 0.00000 0.00005 0.01129 D57 0.00280 -0.00000 -0.00001 0.00001 -0.00000 0.00280 D58 3.13844 0.00000 0.00001 -0.00002 -0.00001 3.13844 D59 -3.13198 -0.00000 -0.00002 0.00002 0.00000 -3.13197 D60 0.00366 -0.00000 0.00001 -0.00000 0.00000 0.00366 D61 -0.00328 0.00000 0.00001 -0.00001 0.00000 -0.00328 D62 3.13690 0.00000 0.00002 -0.00002 -0.00001 3.13690 D63 -3.13892 -0.00000 -0.00001 0.00001 0.00001 -3.13891 D64 0.00127 -0.00000 -0.00000 0.00000 -0.00000 0.00127 D65 -0.00380 -0.00000 -0.00003 0.00000 -0.00003 -0.00383 D66 -3.14040 -0.00000 -0.00000 -0.00000 -0.00001 -3.14041 D67 3.13919 -0.00000 -0.00004 0.00002 -0.00002 3.13917 D68 0.00259 -0.00000 -0.00001 0.00001 0.00000 0.00259 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001124 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-3.484370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3458 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4697 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4719 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3458 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4697 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4063 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4079 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3939 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3952 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3916 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4079 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4063 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3916 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3952 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3939 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.3428 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5631 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.0939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3454 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.4801 -DE/DX = 0.0004 ! ! A6 A(3,2,29) 115.6484 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.3448 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.6493 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.4788 -DE/DX = 0.0004 ! ! A10 A(3,4,5) 127.3423 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5634 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.0941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.807 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3216 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8713 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2764 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0187 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7043 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.074 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7514 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1746 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4283 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3346 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2363 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4324 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9783 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5882 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9141 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8039 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2776 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3225 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8058 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8717 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9141 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8034 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2782 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4321 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5864 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9803 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4286 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2386 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3319 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0739 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1719 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7542 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2762 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0167 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7065 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -177.1876 -DE/DX = -0.0015 ! ! D2 D(17,1,2,29) -5.8816 -DE/DX = 0.0015 ! ! D3 D(28,1,2,3) 2.6453 -DE/DX = -0.0015 ! ! D4 D(28,1,2,29) 173.9514 -DE/DX = 0.0015 ! ! D5 D(2,1,17,18) -9.0239 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 170.9285 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 171.1396 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -8.908 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -71.9999 -DE/DX = 0.0058 ! ! D10 D(1,2,3,30) 116.4011 -DE/DX = 0.003 ! ! D11 D(29,2,3,4) 116.3935 -DE/DX = 0.003 ! ! D12 D(29,2,3,30) -55.2055 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -177.1821 -DE/DX = -0.0015 ! ! D14 D(2,3,4,16) 2.6431 -DE/DX = -0.0015 ! ! D15 D(30,3,4,5) -5.8839 -DE/DX = 0.0015 ! ! D16 D(30,3,4,16) 173.9413 -DE/DX = 0.0015 ! ! D17 D(3,4,5,6) 170.8823 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -9.0702 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -8.9467 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 171.1009 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.3156 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.3976 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.6394 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.6473 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.289 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.4763 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.664 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.5708 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2213 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8605 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.9326 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1492 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.1891 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.8457 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7287 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0721 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1631 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.4475 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.82 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.2095 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.2736 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -178.9651 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.8857 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.6469 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.294 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.4698 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.6588 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.5773 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.3222 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.3938 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.6329 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.6511 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.2729 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.8843 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -178.9672 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.6441 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1606 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.8195 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.4492 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.2097 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.1881 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.7314 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8467 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0728 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.2177 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9318 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8624 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04989921 RMS(Int)= 0.01234332 Iteration 2 RMS(Cart)= 0.00226583 RMS(Int)= 0.01231829 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.01231828 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.01231828 Iteration 1 RMS(Cart)= 0.02616160 RMS(Int)= 0.00627438 Iteration 2 RMS(Cart)= 0.01321596 RMS(Int)= 0.00701495 Iteration 3 RMS(Cart)= 0.00670859 RMS(Int)= 0.00786062 Iteration 4 RMS(Cart)= 0.00341349 RMS(Int)= 0.00837677 Iteration 5 RMS(Cart)= 0.00173892 RMS(Int)= 0.00865770 Iteration 6 RMS(Cart)= 0.00088637 RMS(Int)= 0.00880509 Iteration 7 RMS(Cart)= 0.00045194 RMS(Int)= 0.00888126 Iteration 8 RMS(Cart)= 0.00023046 RMS(Int)= 0.00892037 Iteration 9 RMS(Cart)= 0.00011753 RMS(Int)= 0.00894037 Iteration 10 RMS(Cart)= 0.00005994 RMS(Int)= 0.00895060 Iteration 11 RMS(Cart)= 0.00003057 RMS(Int)= 0.00895582 Iteration 12 RMS(Cart)= 0.00001559 RMS(Int)= 0.00895848 Iteration 13 RMS(Cart)= 0.00000795 RMS(Int)= 0.00895984 Iteration 14 RMS(Cart)= 0.00000406 RMS(Int)= 0.00896053 Iteration 15 RMS(Cart)= 0.00000207 RMS(Int)= 0.00896088 Iteration 16 RMS(Cart)= 0.00000106 RMS(Int)= 0.00896106 Iteration 17 RMS(Cart)= 0.00000054 RMS(Int)= 0.00896115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190481 -0.341208 0.058016 2 6 0 1.010318 0.102043 -0.358509 3 6 0 2.272662 -0.102714 0.370518 4 6 0 2.512237 0.341072 1.618531 5 6 0 3.741931 0.169369 2.404940 6 6 0 3.874675 0.870544 3.617103 7 6 0 5.024624 0.756776 4.396743 8 6 0 6.071207 -0.068077 3.982624 9 6 0 5.952938 -0.779400 2.784251 10 6 0 4.804034 -0.665252 2.007236 11 1 0 4.724912 -1.239413 1.088200 12 1 0 6.759093 -1.431579 2.457608 13 1 0 6.968498 -0.161819 4.588320 14 1 0 5.101891 1.311792 5.328337 15 1 0 3.062854 1.516193 3.945125 16 1 0 1.717485 0.894937 2.118408 17 6 0 -1.486250 -0.169390 -0.613950 18 6 0 -1.672423 0.664406 -1.733285 19 6 0 -2.919728 0.778708 -2.339877 20 6 0 -4.017061 0.068364 -1.842556 21 6 0 -3.852851 -0.755695 -0.728471 22 6 0 -2.602760 -0.869627 -0.122304 23 1 0 -2.481247 -1.514646 0.745279 24 1 0 -4.698575 -1.309945 -0.329174 25 1 0 -4.990205 0.162230 -2.316862 26 1 0 -3.039551 1.430237 -3.201892 27 1 0 -0.836637 1.237777 -2.124756 28 1 0 -0.226322 -0.894623 0.996482 29 1 0 1.098520 0.617727 -1.316894 30 1 0 3.058551 -0.618790 -0.184688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346062 0.000000 3 C 2.494316 1.472046 0.000000 4 C 3.194588 2.494310 1.346060 0.000000 5 C 4.607884 3.886244 2.524213 1.469717 0.000000 6 C 5.537231 4.959902 3.748865 2.476059 1.406630 7 C 6.872222 6.257455 4.952020 3.768735 2.440825 8 C 7.394990 6.669855 5.241894 4.292156 2.823295 9 C 6.735426 5.923122 4.452914 3.801682 2.435692 10 C 5.371186 4.536273 3.066453 2.533005 1.408127 11 H 5.101875 4.206028 2.796547 2.770400 2.164422 12 H 7.432598 6.582622 5.123464 4.677833 3.416003 13 H 8.473890 7.748590 6.312228 5.378737 3.909933 14 H 7.649699 7.109478 5.880930 4.627231 3.420654 15 H 5.398494 4.973328 4.002884 2.664044 2.155749 16 H 3.068159 2.695159 2.087738 1.090080 2.169546 17 C 1.469721 2.524238 3.886264 4.607867 6.046679 18 C 2.533017 3.066490 4.536315 5.371274 6.832656 19 C 3.801696 4.452971 5.923180 6.735485 8.201358 20 C 4.292160 5.241953 6.669901 7.394946 8.846094 21 C 3.768729 4.952070 6.257482 6.872093 8.267691 22 C 2.476052 3.748902 4.959917 5.537101 6.908080 23 H 2.664000 4.002882 4.973294 5.398253 6.657201 24 H 4.627233 5.880989 7.109510 7.649524 8.994770 25 H 5.378741 6.312294 7.748642 8.473839 9.927017 26 H 4.677844 5.123511 6.582679 7.432705 8.889029 27 H 2.770417 2.796563 4.206073 5.102081 6.528624 28 H 1.090078 2.087732 2.695158 3.068158 4.343140 29 H 2.114583 1.091885 2.178304 3.269840 4.587014 30 H 3.269888 2.178319 1.091883 2.114567 2.791841 6 7 8 9 10 6 C 0.000000 7 C 1.393975 0.000000 8 C 2.416478 1.395425 0.000000 9 C 2.781212 2.412827 1.398595 0.000000 10 C 2.411234 2.789366 2.421674 1.391676 0.000000 11 H 3.401496 3.875700 3.400328 2.143886 1.086531 12 H 3.868342 3.399635 2.158240 1.087160 2.147638 13 H 3.403054 2.158509 1.086640 2.160425 3.405928 14 H 2.151530 1.087144 2.157442 3.401433 3.876485 15 H 1.087894 2.151561 3.400221 3.869104 3.397915 16 H 2.626814 4.018342 4.832970 4.602806 3.460251 17 C 6.908168 8.267788 8.846124 8.201305 6.832581 18 C 7.709697 9.079439 9.652562 8.979913 7.596313 19 C 9.036479 10.416106 11.023972 10.363811 8.979917 20 C 9.629687 11.007035 11.650085 11.023925 9.652502 21 C 9.013508 10.361706 11.007005 10.416011 9.079313 22 C 7.679096 9.013543 9.629674 9.036380 7.709559 23 H 7.371177 8.650471 9.258371 8.708242 7.442400 24 H 9.686498 11.006645 11.667135 11.109889 9.806835 25 H 10.691106 12.071569 12.731512 12.110343 10.738234 26 H 9.727202 11.100618 11.699065 11.026389 9.646134 27 H 7.436415 8.781554 9.312554 8.617754 7.246520 28 H 5.177031 6.470033 7.018482 6.433712 5.136021 29 H 5.667035 6.933922 7.299510 6.506668 5.140692 30 H 4.163867 5.171763 5.171641 4.149442 2.802392 11 12 13 14 15 11 H 0.000000 12 H 2.459695 0.000000 13 H 4.294849 2.489192 0.000000 14 H 4.962814 4.302730 2.490658 0.000000 15 H 4.303234 4.956233 4.299242 2.472393 0.000000 16 H 3.829020 5.562872 5.898334 4.683121 2.352206 17 C 6.528460 8.888941 9.927056 8.994903 6.657380 18 C 7.246461 9.646097 10.738289 9.806984 7.442629 19 C 8.617716 11.026368 12.110389 11.109998 8.708411 20 C 9.312448 11.699005 12.731522 11.667181 9.258437 21 C 8.781360 11.100507 12.071560 11.006672 8.650489 22 C 7.436184 9.727076 10.691116 9.686574 7.371248 23 H 7.219562 9.398023 10.290617 9.300385 7.082518 24 H 9.529745 11.792332 12.713007 11.615941 9.300348 25 H 10.389540 12.782089 13.812934 12.713024 10.290650 26 H 9.263844 11.671904 12.782140 11.792452 9.398223 27 H 6.884067 9.263834 10.389629 9.529963 7.219904 28 H 4.964072 7.156761 8.074883 7.212704 5.032416 29 H 4.731191 7.105533 8.362768 7.788954 5.688119 30 H 2.186818 4.619130 6.186931 6.188363 4.649036 16 17 18 19 20 16 H 0.000000 17 C 4.343097 0.000000 18 C 5.136161 1.408115 0.000000 19 C 6.433782 2.435687 1.391685 0.000000 20 C 7.018367 2.823296 2.421680 1.398590 0.000000 21 C 6.469772 2.440833 2.789373 2.412828 1.395430 22 C 5.176774 1.406642 2.411232 2.781206 2.416473 23 H 5.031990 2.155745 3.397903 3.869099 3.400226 24 H 7.212349 3.420672 3.876492 3.401426 2.157435 25 H 8.074750 3.909934 3.405940 2.160429 1.086640 26 H 7.156921 3.415991 2.147637 1.087160 2.158243 27 H 4.964425 2.164405 1.086527 2.143895 3.400332 28 H 2.870475 2.169533 3.460261 4.602799 4.832927 29 H 3.501609 2.791903 2.802442 4.149545 5.171778 30 H 3.064976 4.587095 5.140706 6.506739 7.299657 21 22 23 24 25 21 C 0.000000 22 C 1.393968 0.000000 23 H 2.151568 1.087895 0.000000 24 H 1.087144 2.151538 2.472427 0.000000 25 H 2.158505 3.403044 4.299243 2.490633 0.000000 26 H 3.399642 3.868336 4.956228 4.302728 2.489211 27 H 3.875704 3.401493 4.303217 4.962818 4.294861 28 H 4.018268 2.626740 2.352067 4.683044 5.898285 29 H 5.171905 4.163981 4.649119 6.188523 6.187082 30 H 6.934113 5.667209 5.688300 7.789196 8.362932 26 27 28 29 30 26 H 0.000000 27 H 2.459693 0.000000 28 H 5.562875 3.829065 0.000000 29 H 4.619201 2.186763 3.064983 0.000000 30 H 7.105553 4.731088 3.501662 2.579261 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3045999 0.1492519 0.1465488 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.3678539790 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.003004 0.002651 -0.005198 Rot= 1.000000 -0.000249 -0.000000 0.000423 Ang= -0.06 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) = -618.106899473 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001210015 0.003759874 0.002376752 2 6 0.002362750 -0.001601351 0.000116665 3 6 -0.001280262 0.001602634 -0.001994767 4 6 -0.001457527 -0.003757016 0.002238780 5 6 -0.000177216 0.000318498 -0.000304055 6 6 0.000043786 -0.000013369 -0.000023433 7 6 -0.000006894 -0.000091429 0.000022269 8 6 -0.000073379 -0.000032413 -0.000108354 9 6 -0.000013649 0.000058300 0.000110429 10 6 0.000033008 -0.000050290 0.000036760 11 1 0.000045775 0.000166759 0.000146396 12 1 -0.000070026 0.000081456 0.000064861 13 1 -0.000010785 0.000004716 -0.000029520 14 1 0.000006585 -0.000102926 -0.000150903 15 1 0.000086249 -0.000050373 -0.000089378 16 1 0.000289811 0.000485865 -0.000431984 17 6 0.000348027 -0.000328243 0.000012101 18 6 -0.000054854 0.000053494 -0.000011706 19 6 -0.000084589 -0.000056829 0.000069022 20 6 0.000131075 0.000028410 0.000010117 21 6 -0.000017704 0.000094316 0.000008031 22 6 0.000007467 0.000016576 -0.000049948 23 1 0.000033727 0.000048456 -0.000119667 24 1 0.000127822 0.000101861 -0.000080142 25 1 0.000031576 -0.000003713 -0.000006648 26 1 -0.000021598 -0.000080959 0.000093570 27 1 -0.000149019 -0.000166235 0.000032278 28 1 0.000231444 -0.000484953 -0.000467531 29 1 -0.000218394 -0.002662250 -0.001104989 30 1 0.001066806 0.002661134 -0.000365006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759874 RMS 0.000927158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003324052 RMS 0.000543875 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 26 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00103 0.00169 0.01069 0.01587 0.01639 Eigenvalues --- 0.01755 0.01757 0.01763 0.01764 0.01904 Eigenvalues --- 0.01998 0.02101 0.02152 0.02224 0.02336 Eigenvalues --- 0.02422 0.02426 0.02507 0.02601 0.02654 Eigenvalues --- 0.02678 0.02706 0.02769 0.02837 0.03027 Eigenvalues --- 0.03223 0.11956 0.12072 0.12797 0.13532 Eigenvalues --- 0.13944 0.14502 0.15160 0.15616 0.15751 Eigenvalues --- 0.15813 0.15976 0.16002 0.16013 0.16064 Eigenvalues --- 0.16362 0.16563 0.19744 0.20782 0.21654 Eigenvalues --- 0.21972 0.22033 0.22272 0.22407 0.23371 Eigenvalues --- 0.24088 0.26694 0.32090 0.33144 0.33507 Eigenvalues --- 0.34438 0.34787 0.34796 0.34806 0.34809 Eigenvalues --- 0.34815 0.34817 0.34823 0.34828 0.34837 Eigenvalues --- 0.34894 0.35019 0.35151 0.35638 0.36840 Eigenvalues --- 0.38332 0.38426 0.38992 0.40147 0.40706 Eigenvalues --- 0.41919 0.41979 0.43011 0.44252 0.44807 Eigenvalues --- 0.49388 0.60874 0.644171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.03723521D-03 EMin= 1.03304548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03596385 RMS(Int)= 0.00092700 Iteration 2 RMS(Cart)= 0.00309781 RMS(Int)= 0.00028472 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00028472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028472 Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00001906 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00001152 Iteration 4 RMS(Cart)= 0.00000492 RMS(Int)= 0.00001227 Iteration 5 RMS(Cart)= 0.00000250 RMS(Int)= 0.00001268 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001289 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54369 0.00016 0.00000 0.00359 0.00359 2.54728 R2 2.77737 -0.00032 0.00000 -0.00294 -0.00294 2.77443 R3 2.05995 -0.00016 0.00000 -0.00054 -0.00054 2.05941 R4 2.78176 -0.00191 0.00000 -0.01312 -0.01312 2.76864 R5 2.06336 -0.00031 0.00000 -0.00101 -0.00101 2.06236 R6 2.54369 0.00016 0.00000 0.00361 0.00361 2.54729 R7 2.06336 -0.00030 0.00000 -0.00100 -0.00100 2.06236 R8 2.77736 -0.00032 0.00000 -0.00305 -0.00305 2.77431 R9 2.05995 -0.00016 0.00000 -0.00053 -0.00053 2.05942 R10 2.65815 -0.00018 0.00000 0.00036 0.00036 2.65850 R11 2.66098 -0.00008 0.00000 0.00011 0.00011 2.66109 R12 2.63423 -0.00009 0.00000 -0.00076 -0.00076 2.63347 R13 2.05582 -0.00012 0.00000 -0.00035 -0.00035 2.05547 R14 2.63697 -0.00018 0.00000 0.00008 0.00008 2.63705 R15 2.05440 -0.00018 0.00000 -0.00050 -0.00050 2.05391 R16 2.64296 -0.00029 0.00000 -0.00079 -0.00079 2.64217 R17 2.05345 -0.00003 0.00000 -0.00009 -0.00009 2.05337 R18 2.62989 -0.00009 0.00000 -0.00018 -0.00018 2.62971 R19 2.05443 -0.00012 0.00000 -0.00033 -0.00033 2.05411 R20 2.05325 -0.00022 0.00000 -0.00054 -0.00054 2.05271 R21 2.66095 -0.00008 0.00000 0.00049 0.00049 2.66144 R22 2.65817 -0.00019 0.00000 0.00013 0.00013 2.65830 R23 2.62990 -0.00009 0.00000 -0.00042 -0.00042 2.62949 R24 2.05324 -0.00021 0.00000 -0.00054 -0.00054 2.05270 R25 2.64295 -0.00029 0.00000 -0.00029 -0.00029 2.64266 R26 2.05444 -0.00012 0.00000 -0.00032 -0.00032 2.05411 R27 2.63698 -0.00019 0.00000 -0.00044 -0.00044 2.63654 R28 2.05345 -0.00003 0.00000 -0.00008 -0.00008 2.05337 R29 2.63422 -0.00009 0.00000 -0.00026 -0.00026 2.63396 R30 2.05440 -0.00018 0.00000 -0.00049 -0.00049 2.05391 R31 2.05582 -0.00012 0.00000 -0.00034 -0.00034 2.05548 A1 2.22248 0.00016 0.00000 0.00001 0.00001 2.22249 A2 2.05207 -0.00021 0.00000 -0.00180 -0.00181 2.05026 A3 2.00863 0.00005 0.00000 0.00178 0.00177 2.01041 A4 2.17238 -0.00074 0.00000 -0.00075 -0.00214 2.17023 A5 2.09346 -0.00019 0.00000 -0.00576 -0.00714 2.08632 A6 2.01653 0.00094 0.00000 0.00281 0.00139 2.01791 A7 2.17237 -0.00074 0.00000 -0.00056 -0.00194 2.17043 A8 2.01655 0.00094 0.00000 0.00296 0.00154 2.01809 A9 2.09344 -0.00018 0.00000 -0.00610 -0.00746 2.08597 A10 2.22245 0.00016 0.00000 -0.00043 -0.00044 2.22201 A11 2.05208 -0.00021 0.00000 -0.00148 -0.00149 2.05060 A12 2.00865 0.00005 0.00000 0.00190 0.00190 2.01055 A13 2.07353 -0.00004 0.00000 0.00061 0.00061 2.07414 A14 2.15221 0.00015 0.00000 -0.00026 -0.00026 2.15196 A15 2.05744 -0.00011 0.00000 -0.00036 -0.00036 2.05708 A16 2.11664 0.00003 0.00000 -0.00007 -0.00007 2.11657 A17 2.07745 -0.00006 0.00000 -0.00061 -0.00061 2.07684 A18 2.08909 0.00003 0.00000 0.00067 0.00067 2.08976 A19 2.09553 0.00005 0.00000 0.00025 0.00025 2.09578 A20 2.09005 -0.00000 0.00000 0.00035 0.00035 2.09041 A21 2.09761 -0.00005 0.00000 -0.00061 -0.00061 2.09700 A22 2.08461 -0.00004 0.00000 -0.00001 -0.00001 2.08460 A23 2.10006 0.00003 0.00000 -0.00016 -0.00016 2.09989 A24 2.09851 0.00001 0.00000 0.00017 0.00017 2.09868 A25 2.10191 0.00002 0.00000 -0.00004 -0.00004 2.10187 A26 2.09421 -0.00005 0.00000 -0.00016 -0.00016 2.09406 A27 2.08704 0.00003 0.00000 0.00020 0.00020 2.08724 A28 2.11019 0.00005 0.00000 0.00022 0.00022 2.11041 A29 2.09114 -0.00002 0.00000 -0.00061 -0.00061 2.09053 A30 2.08178 -0.00003 0.00000 0.00038 0.00038 2.08216 A31 2.15224 0.00015 0.00000 -0.00018 -0.00018 2.15206 A32 2.07350 -0.00003 0.00000 0.00081 0.00081 2.07432 A33 2.05744 -0.00011 0.00000 -0.00064 -0.00064 2.05680 A34 2.11018 0.00005 0.00000 0.00017 0.00017 2.11035 A35 2.09114 -0.00002 0.00000 -0.00068 -0.00068 2.09046 A36 2.08178 -0.00003 0.00000 0.00050 0.00050 2.08228 A37 2.10191 0.00002 0.00000 0.00021 0.00021 2.10213 A38 2.08703 0.00003 0.00000 0.00039 0.00039 2.08742 A39 2.09422 -0.00005 0.00000 -0.00061 -0.00061 2.09361 A40 2.08461 -0.00004 0.00000 -0.00018 -0.00018 2.08443 A41 2.09852 0.00001 0.00000 -0.00032 -0.00032 2.09820 A42 2.10004 0.00003 0.00000 0.00050 0.00050 2.10054 A43 2.09552 0.00005 0.00000 0.00016 0.00016 2.09568 A44 2.09759 -0.00005 0.00000 -0.00003 -0.00003 2.09756 A45 2.09007 -0.00000 0.00000 -0.00012 -0.00012 2.08995 A46 2.11664 0.00003 0.00000 0.00027 0.00027 2.11691 A47 2.07742 -0.00005 0.00000 -0.00046 -0.00046 2.07696 A48 2.08911 0.00003 0.00000 0.00019 0.00019 2.08930 D1 3.13753 -0.00017 0.00000 0.03874 0.03854 -3.10711 D2 -0.04955 0.00029 0.00000 -0.06403 -0.06384 -0.11339 D3 -0.00702 -0.00060 0.00000 0.03323 0.03304 0.02602 D4 3.08908 -0.00014 0.00000 -0.06954 -0.06935 3.01973 D5 -0.15793 -0.00019 0.00000 -0.00898 -0.00898 -0.16692 D6 2.98284 -0.00016 0.00000 -0.00941 -0.00941 2.97343 D7 2.98655 0.00024 0.00000 -0.00358 -0.00358 2.98297 D8 -0.15585 0.00027 0.00000 -0.00401 -0.00400 -0.15986 D9 -1.04720 0.00332 0.00000 0.00000 -0.00000 -1.04720 D10 2.13818 0.00291 0.00000 0.09860 0.09868 2.23686 D11 2.13808 0.00291 0.00000 0.09889 0.09896 2.23704 D12 -0.95972 0.00249 0.00000 0.19748 0.19764 -0.76208 D13 3.13763 -0.00017 0.00000 0.03867 0.03847 -3.10709 D14 -0.00701 -0.00061 0.00000 0.03329 0.03309 0.02608 D15 -0.04956 0.00029 0.00000 -0.06378 -0.06358 -0.11314 D16 3.08899 -0.00014 0.00000 -0.06916 -0.06896 3.02002 D17 2.98238 -0.00016 0.00000 -0.00746 -0.00746 2.97492 D18 -0.15840 -0.00019 0.00000 -0.00697 -0.00698 -0.16537 D19 -0.15624 0.00027 0.00000 -0.00218 -0.00218 -0.15842 D20 2.98617 0.00024 0.00000 -0.00170 -0.00170 2.98448 D21 -3.12967 -0.00006 0.00000 0.00029 0.00029 -3.12938 D22 0.00692 -0.00005 0.00000 0.00027 0.00027 0.00719 D23 0.01115 -0.00003 0.00000 -0.00017 -0.00017 0.01098 D24 -3.13545 -0.00002 0.00000 -0.00019 -0.00019 -3.13563 D25 3.12919 0.00005 0.00000 -0.00078 -0.00078 3.12841 D26 -0.02580 0.00006 0.00000 -0.00109 -0.00109 -0.02689 D27 -0.01159 0.00002 0.00000 -0.00030 -0.00030 -0.01189 D28 3.11660 0.00003 0.00000 -0.00061 -0.00061 3.11599 D29 -0.00385 0.00003 0.00000 0.00040 0.00040 -0.00345 D30 3.13914 0.00001 0.00000 0.00042 0.00042 3.13956 D31 -3.14041 0.00001 0.00000 0.00042 0.00042 -3.13998 D32 0.00258 -0.00000 0.00000 0.00044 0.00044 0.00302 D33 -0.00330 -0.00001 0.00000 -0.00017 -0.00017 -0.00347 D34 -3.13892 -0.00002 0.00000 0.00000 0.00000 -3.13891 D35 3.13689 0.00001 0.00000 -0.00019 -0.00019 3.13670 D36 0.00127 -0.00000 0.00000 -0.00001 -0.00001 0.00126 D37 0.00283 -0.00001 0.00000 -0.00029 -0.00029 0.00254 D38 -3.13193 -0.00001 0.00000 0.00011 0.00011 -3.13182 D39 3.13845 0.00000 0.00000 -0.00046 -0.00046 3.13799 D40 0.00369 0.00000 0.00000 -0.00007 -0.00007 0.00363 D41 0.00479 0.00001 0.00000 0.00053 0.00053 0.00532 D42 -3.12347 -0.00001 0.00000 0.00085 0.00085 -3.12262 D43 3.13958 0.00001 0.00000 0.00013 0.00013 3.13971 D44 0.01132 -0.00001 0.00000 0.00045 0.00045 0.01177 D45 3.12923 0.00004 0.00000 -0.00095 -0.00095 3.12829 D46 -0.02572 0.00006 0.00000 -0.00175 -0.00175 -0.02747 D47 -0.01155 0.00002 0.00000 -0.00053 -0.00053 -0.01208 D48 3.11668 0.00004 0.00000 -0.00133 -0.00133 3.11535 D49 -3.12972 -0.00006 0.00000 0.00049 0.00049 -3.12924 D50 0.00689 -0.00004 0.00000 -0.00007 -0.00007 0.00682 D51 0.01110 -0.00003 0.00000 0.00009 0.00009 0.01118 D52 -3.13547 -0.00002 0.00000 -0.00047 -0.00047 -3.13594 D53 0.00479 0.00001 0.00000 0.00061 0.00061 0.00540 D54 3.13959 0.00001 0.00000 -0.00015 -0.00015 3.13944 D55 -3.12352 -0.00001 0.00000 0.00142 0.00142 -3.12210 D56 0.01129 -0.00001 0.00000 0.00066 0.00066 0.01194 D57 0.00280 -0.00001 0.00000 -0.00022 -0.00022 0.00258 D58 3.13844 0.00000 0.00000 -0.00038 -0.00038 3.13806 D59 -3.13197 -0.00001 0.00000 0.00054 0.00054 -3.13144 D60 0.00366 0.00000 0.00000 0.00038 0.00038 0.00404 D61 -0.00328 -0.00001 0.00000 -0.00021 -0.00021 -0.00350 D62 3.13690 0.00001 0.00000 0.00018 0.00018 3.13708 D63 -3.13891 -0.00002 0.00000 -0.00006 -0.00006 -3.13897 D64 0.00127 -0.00000 0.00000 0.00034 0.00034 0.00161 D65 -0.00383 0.00003 0.00000 0.00028 0.00028 -0.00355 D66 -3.14041 0.00001 0.00000 0.00084 0.00084 -3.13957 D67 3.13917 0.00001 0.00000 -0.00012 -0.00012 3.13905 D68 0.00259 -0.00000 0.00000 0.00044 0.00044 0.00304 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.128730 0.001800 NO RMS Displacement 0.034160 0.001200 NO Predicted change in Energy=-5.636638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208573 -0.313468 0.085979 2 6 0 1.000096 0.114932 -0.329468 3 6 0 2.252694 -0.116209 0.394473 4 6 0 2.497323 0.314340 1.648188 5 6 0 3.737450 0.155189 2.417659 6 6 0 3.874566 0.847572 3.634601 7 6 0 5.035521 0.744696 4.398570 8 6 0 6.089790 -0.059640 3.963951 9 6 0 5.967869 -0.761647 2.760944 10 6 0 4.807622 -0.658980 1.999507 11 1 0 4.725403 -1.226254 1.076811 12 1 0 6.780004 -1.397868 2.418602 13 1 0 6.995760 -0.144597 4.557826 14 1 0 5.116135 1.291886 5.334195 15 1 0 3.056854 1.477315 3.977941 16 1 0 1.698358 0.849172 2.161287 17 6 0 -1.494981 -0.154661 -0.603548 18 6 0 -1.667886 0.658749 -1.740202 19 6 0 -2.907308 0.760836 -2.364370 20 6 0 -4.010509 0.059211 -1.868086 21 6 0 -3.859946 -0.744016 -0.737273 22 6 0 -2.617645 -0.846325 -0.113588 23 1 0 -2.506543 -1.475732 0.766539 24 1 0 -4.710152 -1.291372 -0.338697 25 1 0 -4.977458 0.144177 -2.356432 26 1 0 -3.017156 1.396528 -3.239228 27 1 0 -0.827747 1.226057 -2.130394 28 1 0 -0.253993 -0.846318 1.035536 29 1 0 1.103833 0.549606 -1.325132 30 1 0 3.062959 -0.553180 -0.191688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347963 0.000000 3 C 2.488356 1.465101 0.000000 4 C 3.186929 2.488490 1.347968 0.000000 5 C 4.607328 3.878329 2.524171 1.468104 0.000000 6 C 5.532879 4.951079 3.749369 2.475271 1.406820 7 C 6.871585 6.247848 4.951573 3.767261 2.440597 8 C 7.400843 6.660999 5.240961 4.290505 2.823238 9 C 6.745720 5.915895 4.451887 3.800087 2.435816 10 C 5.379887 4.529936 3.065679 2.531453 1.408187 11 H 5.114592 4.201704 2.795009 2.768437 2.163864 12 H 7.446963 6.576305 5.122136 4.676167 3.416009 13 H 8.481059 7.739573 6.311180 5.377039 3.909830 14 H 7.646793 7.099584 5.880721 4.626059 3.420385 15 H 5.386769 4.963882 4.003403 2.663331 2.155391 16 H 3.048773 2.688966 2.088272 1.089798 2.169156 17 C 1.468166 2.524521 3.878478 4.607469 6.049961 18 C 2.531746 3.066600 4.530822 5.380407 6.838058 19 C 3.800199 4.452620 5.916591 6.746112 8.208984 20 C 4.290918 5.241814 6.661657 7.401430 8.854812 21 C 3.767710 4.952181 6.248148 6.872075 8.275421 22 C 2.475357 3.749489 4.950899 5.532983 6.913572 23 H 2.663585 4.003494 4.963575 5.387053 6.661348 24 H 4.626106 5.880876 7.099280 7.646811 9.002890 25 H 5.377460 6.311940 7.740180 8.481645 9.936886 26 H 4.676454 5.123231 6.577498 7.447647 8.897527 27 H 2.768723 2.796237 4.203065 5.115174 6.532425 28 H 1.089794 2.088056 2.688401 3.048313 4.341071 29 H 2.111526 1.091352 2.172610 3.292082 4.593472 30 H 3.292034 2.172731 1.091356 2.111322 2.786650 6 7 8 9 10 6 C 0.000000 7 C 1.393575 0.000000 8 C 2.416345 1.395469 0.000000 9 C 2.781147 2.412500 1.398178 0.000000 10 C 2.411187 2.788861 2.421199 1.391582 0.000000 11 H 3.401024 3.874907 3.399723 2.143802 1.086245 12 H 3.868103 3.399128 2.157626 1.086986 2.147530 13 H 3.402734 2.158412 1.086594 2.160115 3.405516 14 H 2.151170 1.086881 2.156895 3.400598 3.875720 15 H 1.087710 2.151461 3.400166 3.868855 3.397521 16 H 2.628029 4.019080 4.833240 4.602504 3.459511 17 C 6.913639 8.275112 8.854367 8.208676 6.837619 18 C 7.722883 9.089971 9.655826 8.976781 7.593026 19 C 9.054777 10.431978 11.030349 10.361253 8.976606 20 C 9.647564 11.025948 11.663740 11.030402 9.655750 21 C 9.026023 10.378944 11.025748 10.431863 9.089770 22 C 7.685506 9.025623 9.647001 9.054345 7.722361 23 H 7.371707 8.660524 9.280394 8.735172 7.462192 24 H 9.698430 11.025671 11.690539 11.131420 9.821158 25 H 10.711936 12.093405 12.746481 12.116445 10.740906 26 H 9.749189 11.117843 11.702251 11.017733 9.638288 27 H 7.449172 8.788458 9.308404 8.605612 7.236493 28 H 5.164242 6.466860 7.031220 6.457226 5.155994 29 H 5.688997 6.946726 7.294200 6.486467 5.121715 30 H 4.154672 5.161972 5.164748 4.147288 2.802923 11 12 13 14 15 11 H 0.000000 12 H 2.459926 0.000000 13 H 4.294412 2.488678 0.000000 14 H 4.961756 4.301618 2.489824 0.000000 15 H 4.302314 4.955811 4.299052 2.472741 0.000000 16 H 3.827072 5.562240 5.898597 4.684500 2.353786 17 C 6.531852 8.896871 9.936426 9.003118 6.661275 18 C 7.236225 9.638058 10.741010 9.821960 7.462598 19 C 8.605146 11.017297 12.116409 11.132186 8.735530 20 C 9.308115 11.701878 12.746445 11.691364 9.280877 21 C 8.788155 11.117355 12.093127 11.026225 8.660812 22 C 7.448608 9.748435 10.711307 9.698538 7.371557 23 H 7.242897 9.432673 10.316955 9.307439 7.070005 24 H 9.541363 11.816840 12.740464 11.636617 9.307275 25 H 10.383196 12.783457 13.829256 12.741413 10.317544 26 H 9.244155 11.653498 12.783881 11.817993 9.433326 27 H 6.865674 9.244253 10.383557 9.542231 7.243274 28 H 4.994041 7.189867 8.090603 7.203378 5.001872 29 H 4.694548 7.072985 8.354994 7.810006 5.726912 30 H 2.196779 4.619906 6.179948 6.176989 4.637753 16 17 18 19 20 16 H 0.000000 17 C 4.341590 0.000000 18 C 5.156498 1.408374 0.000000 19 C 6.457672 2.435837 1.391465 0.000000 20 C 7.032144 2.823594 2.421505 1.398438 0.000000 21 C 6.467970 2.440959 2.789039 2.412372 1.395199 22 C 5.165041 1.406711 2.411050 2.780808 2.416264 23 H 5.003169 2.155371 3.397515 3.868519 3.399885 24 H 7.204224 3.420465 3.875896 3.400758 2.156990 25 H 8.091559 3.910187 3.405553 2.160059 1.086596 26 H 7.190356 3.416141 2.147539 1.086990 2.157591 27 H 4.994174 2.163988 1.086242 2.143770 3.400046 28 H 2.820226 2.169110 3.459631 4.602433 4.833469 29 H 3.549410 2.787563 2.804750 4.148962 5.166409 30 H 3.060264 4.593829 5.123238 6.487779 7.295155 21 22 23 24 25 21 C 0.000000 22 C 1.393830 0.000000 23 H 2.151408 1.087714 0.000000 24 H 1.086882 2.151122 2.472130 0.000000 25 H 2.158564 3.402964 4.299125 2.490684 0.000000 26 H 3.398823 3.867767 4.955479 4.301642 2.488071 27 H 3.875074 3.400884 4.302354 4.961925 4.294376 28 H 4.019479 2.628182 2.354253 4.684437 5.898954 29 H 5.163151 4.155221 4.638093 6.177757 6.181428 30 H 6.946992 5.688699 5.726139 7.809469 8.355880 26 27 28 29 30 26 H 0.000000 27 H 2.460098 0.000000 28 H 5.562287 3.827147 0.000000 29 H 4.622076 2.199326 3.060237 0.000000 30 H 7.075073 4.697006 3.548828 2.517739 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3337207 0.1490940 0.1462049 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.5137515177 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.002321 0.001443 0.003984 Rot= 1.000000 -0.000139 -0.000001 0.000216 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.107400122 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989974 0.004696115 0.002610361 2 6 0.000268305 -0.009572712 -0.003293985 3 6 0.002717206 0.009576702 -0.001875834 4 6 -0.001784671 -0.004704669 0.002106400 5 6 -0.000169629 0.000100334 -0.000040316 6 6 -0.000068225 -0.000036187 -0.000065706 7 6 0.000122680 -0.000063699 0.000043686 8 6 -0.000019246 0.000079692 0.000114790 9 6 -0.000036350 -0.000013933 -0.000088465 10 6 0.000074968 -0.000038351 -0.000004782 11 1 0.000004422 -0.000023368 0.000010785 12 1 0.000000444 -0.000005145 0.000001581 13 1 0.000010920 -0.000008944 -0.000009185 14 1 -0.000021378 0.000020284 -0.000004248 15 1 0.000013384 0.000013414 0.000021413 16 1 0.000023633 0.000044935 0.000044908 17 6 0.000122980 -0.000018414 0.000022506 18 6 0.000024901 -0.000002458 0.000047472 19 6 -0.000086186 -0.000015346 -0.000002793 20 6 0.000061082 0.000096286 -0.000115006 21 6 0.000084542 -0.000049660 0.000092835 22 6 -0.000047024 -0.000038234 0.000017405 23 1 -0.000003565 0.000001169 0.000011780 24 1 -0.000010944 0.000009113 -0.000002875 25 1 -0.000013918 -0.000019157 0.000021373 26 1 0.000029911 0.000004401 -0.000004184 27 1 0.000001174 0.000011088 -0.000013895 28 1 -0.000063336 -0.000050225 0.000006190 29 1 -0.000260109 0.000065857 0.000101504 30 1 0.000014003 -0.000058886 0.000246288 ------------------------------------------------------------------- Cartesian Forces: Max 0.009576702 RMS 0.001716340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005591846 RMS 0.000660401 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 26 out of 31 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= -5.01D-04 DEPred=-5.64D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.4210D+00 8.5967D-01 Trust test= 8.88D-01 RLast= 2.87D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00169 0.01234 0.01590 0.01640 Eigenvalues --- 0.01755 0.01757 0.01763 0.01764 0.01908 Eigenvalues --- 0.02004 0.02102 0.02153 0.02225 0.02333 Eigenvalues --- 0.02422 0.02428 0.02508 0.02600 0.02653 Eigenvalues --- 0.02674 0.02705 0.02765 0.02847 0.03026 Eigenvalues --- 0.03224 0.11869 0.12080 0.12740 0.13507 Eigenvalues --- 0.13946 0.14494 0.15159 0.15621 0.15751 Eigenvalues --- 0.15810 0.15976 0.16002 0.16012 0.16056 Eigenvalues --- 0.16362 0.16558 0.19742 0.20786 0.21651 Eigenvalues --- 0.21972 0.22033 0.22272 0.22411 0.23371 Eigenvalues --- 0.24088 0.26694 0.32075 0.33155 0.33506 Eigenvalues --- 0.34459 0.34787 0.34795 0.34806 0.34809 Eigenvalues --- 0.34815 0.34817 0.34824 0.34828 0.34837 Eigenvalues --- 0.34891 0.35019 0.35152 0.35636 0.36859 Eigenvalues --- 0.38331 0.38426 0.38990 0.40149 0.40709 Eigenvalues --- 0.41920 0.41982 0.43011 0.44254 0.44805 Eigenvalues --- 0.49380 0.60903 0.644181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.36327040D-06 EMin= 1.03326102D-03 Quartic linear search produced a step of -0.04617. Iteration 1 RMS(Cart)= 0.00503160 RMS(Int)= 0.00001451 Iteration 2 RMS(Cart)= 0.00001356 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54728 0.00016 -0.00017 0.00040 0.00023 2.54751 R2 2.77443 -0.00018 0.00014 -0.00055 -0.00041 2.77402 R3 2.05941 0.00003 0.00002 0.00005 0.00008 2.05949 R4 2.76864 0.00023 0.00061 -0.00014 0.00047 2.76911 R5 2.06236 -0.00009 0.00005 -0.00033 -0.00028 2.06207 R6 2.54729 0.00016 -0.00017 0.00043 0.00026 2.54755 R7 2.06236 -0.00010 0.00005 -0.00034 -0.00029 2.06207 R8 2.77431 -0.00009 0.00014 -0.00040 -0.00026 2.77405 R9 2.05942 0.00003 0.00002 0.00005 0.00007 2.05949 R10 2.65850 0.00000 -0.00002 0.00003 0.00002 2.65852 R11 2.66109 0.00008 -0.00001 0.00021 0.00020 2.66129 R12 2.63347 0.00009 0.00003 0.00022 0.00026 2.63373 R13 2.05547 0.00000 0.00002 0.00000 0.00002 2.05549 R14 2.63705 -0.00006 -0.00000 -0.00017 -0.00017 2.63688 R15 2.05391 0.00000 0.00002 -0.00001 0.00001 2.05392 R16 2.64217 0.00009 0.00004 0.00020 0.00024 2.64241 R17 2.05337 0.00000 0.00000 0.00001 0.00001 2.05338 R18 2.62971 -0.00001 0.00001 -0.00003 -0.00002 2.62968 R19 2.05411 0.00000 0.00002 -0.00000 0.00001 2.05412 R20 2.05271 0.00000 0.00002 -0.00000 0.00002 2.05273 R21 2.66144 -0.00001 -0.00002 -0.00002 -0.00004 2.66140 R22 2.65830 0.00001 -0.00001 0.00007 0.00006 2.65836 R23 2.62949 0.00001 0.00002 0.00004 0.00006 2.62955 R24 2.05270 0.00001 0.00002 -0.00001 0.00002 2.05272 R25 2.64266 -0.00006 0.00001 -0.00022 -0.00021 2.64245 R26 2.05411 0.00000 0.00001 -0.00001 0.00001 2.05412 R27 2.63654 0.00010 0.00002 0.00026 0.00028 2.63683 R28 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R29 2.63396 -0.00006 0.00001 -0.00018 -0.00017 2.63379 R30 2.05391 0.00000 0.00002 -0.00001 0.00001 2.05392 R31 2.05548 0.00001 0.00002 0.00001 0.00003 2.05551 A1 2.22249 -0.00009 -0.00000 -0.00056 -0.00056 2.22192 A2 2.05026 0.00011 0.00008 0.00071 0.00079 2.05106 A3 2.01041 -0.00002 -0.00008 -0.00015 -0.00024 2.01017 A4 2.17023 0.00022 0.00010 0.00026 0.00042 2.17065 A5 2.08632 0.00003 0.00033 -0.00223 -0.00184 2.08448 A6 2.01791 0.00009 -0.00006 0.00206 0.00206 2.01997 A7 2.17043 0.00019 0.00009 0.00002 0.00017 2.17060 A8 2.01809 0.00007 -0.00007 0.00203 0.00202 2.02011 A9 2.08597 0.00009 0.00034 -0.00198 -0.00157 2.08440 A10 2.22201 0.00004 0.00002 -0.00009 -0.00007 2.22194 A11 2.05060 0.00004 0.00007 0.00037 0.00044 2.05104 A12 2.01055 -0.00008 -0.00009 -0.00029 -0.00038 2.01017 A13 2.07414 0.00001 -0.00003 0.00007 0.00004 2.07419 A14 2.15196 0.00003 0.00001 0.00020 0.00021 2.15217 A15 2.05708 -0.00004 0.00002 -0.00027 -0.00025 2.05683 A16 2.11657 0.00003 0.00000 0.00021 0.00021 2.11679 A17 2.07684 0.00001 0.00003 0.00012 0.00015 2.07699 A18 2.08976 -0.00004 -0.00003 -0.00033 -0.00036 2.08940 A19 2.09578 0.00000 -0.00001 0.00001 -0.00000 2.09578 A20 2.09041 -0.00003 -0.00002 -0.00028 -0.00029 2.09011 A21 2.09700 0.00003 0.00003 0.00027 0.00029 2.09730 A22 2.08460 -0.00002 0.00000 -0.00017 -0.00017 2.08443 A23 2.09989 0.00003 0.00001 0.00026 0.00027 2.10016 A24 2.09868 -0.00000 -0.00001 -0.00009 -0.00010 2.09858 A25 2.10187 0.00003 0.00000 0.00017 0.00017 2.10204 A26 2.09406 -0.00001 0.00001 -0.00010 -0.00009 2.09396 A27 2.08724 -0.00001 -0.00001 -0.00007 -0.00008 2.08716 A28 2.11041 0.00000 -0.00001 0.00004 0.00003 2.11044 A29 2.09053 0.00001 0.00003 0.00008 0.00011 2.09064 A30 2.08216 -0.00002 -0.00002 -0.00013 -0.00014 2.08202 A31 2.15206 -0.00004 0.00001 -0.00001 -0.00000 2.15206 A32 2.07432 0.00001 -0.00004 -0.00002 -0.00006 2.07426 A33 2.05680 0.00004 0.00003 0.00003 0.00006 2.05687 A34 2.11035 0.00001 -0.00001 0.00010 0.00010 2.11045 A35 2.09046 0.00001 0.00003 0.00008 0.00011 2.09058 A36 2.08228 -0.00002 -0.00002 -0.00018 -0.00021 2.08208 A37 2.10213 -0.00003 -0.00001 -0.00011 -0.00012 2.10201 A38 2.08742 -0.00002 -0.00002 -0.00020 -0.00022 2.08720 A39 2.09361 0.00004 0.00003 0.00031 0.00034 2.09395 A40 2.08443 0.00001 0.00001 0.00000 0.00001 2.08444 A41 2.09820 0.00003 0.00001 0.00023 0.00024 2.09844 A42 2.10054 -0.00004 -0.00002 -0.00023 -0.00026 2.10028 A43 2.09568 0.00002 -0.00001 0.00012 0.00012 2.09579 A44 2.09756 -0.00002 0.00000 -0.00014 -0.00014 2.09741 A45 2.08995 0.00000 0.00001 0.00002 0.00003 2.08998 A46 2.11691 -0.00005 -0.00001 -0.00016 -0.00017 2.11674 A47 2.07696 0.00003 0.00002 0.00013 0.00015 2.07712 A48 2.08930 0.00002 -0.00001 0.00003 0.00002 2.08932 D1 -3.10711 -0.00147 -0.00178 -0.00051 -0.00228 -3.10939 D2 -0.11339 0.00145 0.00295 0.00037 0.00330 -0.11009 D3 0.02602 -0.00148 -0.00153 -0.00207 -0.00358 0.02244 D4 3.01973 0.00144 0.00320 -0.00119 0.00200 3.02174 D5 -0.16692 -0.00001 0.00041 -0.00271 -0.00230 -0.16921 D6 2.97343 -0.00000 0.00043 -0.00226 -0.00182 2.97161 D7 2.98297 0.00000 0.00017 -0.00119 -0.00103 2.98195 D8 -0.15986 0.00001 0.00018 -0.00074 -0.00055 -0.16041 D9 -1.04720 0.00559 0.00000 0.00000 0.00000 -1.04720 D10 2.23686 0.00278 -0.00456 -0.00048 -0.00504 2.23183 D11 2.23704 0.00278 -0.00457 -0.00052 -0.00510 2.23194 D12 -0.76208 -0.00003 -0.00913 -0.00100 -0.01014 -0.77222 D13 -3.10709 -0.00147 -0.00178 -0.00075 -0.00251 -3.10960 D14 0.02608 -0.00148 -0.00153 -0.00229 -0.00380 0.02228 D15 -0.11314 0.00144 0.00294 0.00006 0.00298 -0.11017 D16 3.02002 0.00143 0.00318 -0.00148 0.00169 3.02171 D17 2.97492 -0.00000 0.00034 -0.00376 -0.00342 2.97150 D18 -0.16537 -0.00001 0.00032 -0.00440 -0.00408 -0.16945 D19 -0.15842 0.00001 0.00010 -0.00225 -0.00215 -0.16057 D20 2.98448 -0.00000 0.00008 -0.00289 -0.00281 2.98166 D21 -3.12938 -0.00000 -0.00001 -0.00019 -0.00020 -3.12958 D22 0.00719 -0.00001 -0.00001 -0.00046 -0.00048 0.00672 D23 0.01098 0.00001 0.00001 0.00042 0.00042 0.01141 D24 -3.13563 0.00000 0.00001 0.00014 0.00015 -3.13548 D25 3.12841 0.00000 0.00004 0.00001 0.00005 3.12846 D26 -0.02689 -0.00001 0.00005 -0.00054 -0.00049 -0.02738 D27 -0.01189 -0.00001 0.00001 -0.00062 -0.00061 -0.01249 D28 3.11599 -0.00002 0.00003 -0.00117 -0.00115 3.11484 D29 -0.00345 0.00000 -0.00002 0.00002 0.00000 -0.00345 D30 3.13956 -0.00001 -0.00002 -0.00038 -0.00039 3.13916 D31 -3.13998 0.00001 -0.00002 0.00030 0.00028 -3.13970 D32 0.00302 -0.00000 -0.00002 -0.00010 -0.00012 0.00291 D33 -0.00347 -0.00000 0.00001 -0.00027 -0.00026 -0.00374 D34 -3.13891 -0.00000 -0.00000 -0.00016 -0.00016 -3.13907 D35 3.13670 0.00000 0.00001 0.00013 0.00014 3.13684 D36 0.00126 0.00000 0.00000 0.00024 0.00024 0.00150 D37 0.00254 0.00000 0.00001 0.00007 0.00008 0.00262 D38 -3.13182 0.00001 -0.00001 0.00050 0.00050 -3.13132 D39 3.13799 -0.00000 0.00002 -0.00005 -0.00002 3.13796 D40 0.00363 0.00001 0.00000 0.00039 0.00039 0.00402 D41 0.00532 0.00001 -0.00002 0.00039 0.00036 0.00568 D42 -3.12262 0.00001 -0.00004 0.00094 0.00090 -3.12172 D43 3.13971 -0.00000 -0.00001 -0.00004 -0.00005 3.13966 D44 0.01177 0.00001 -0.00002 0.00051 0.00049 0.01225 D45 3.12829 0.00000 0.00004 0.00001 0.00005 3.12834 D46 -0.02747 0.00000 0.00008 0.00006 0.00014 -0.02733 D47 -0.01208 -0.00001 0.00002 -0.00044 -0.00041 -0.01249 D48 3.11535 -0.00000 0.00006 -0.00039 -0.00033 3.11502 D49 -3.12924 -0.00000 -0.00002 -0.00015 -0.00017 -3.12940 D50 0.00682 0.00000 0.00000 0.00001 0.00002 0.00684 D51 0.01118 0.00000 -0.00000 0.00028 0.00028 0.01146 D52 -3.13594 0.00001 0.00002 0.00044 0.00046 -3.13548 D53 0.00540 0.00000 -0.00003 0.00027 0.00024 0.00564 D54 3.13944 0.00001 0.00001 0.00032 0.00033 3.13977 D55 -3.12210 0.00000 -0.00007 0.00022 0.00016 -3.12194 D56 0.01194 0.00000 -0.00003 0.00028 0.00025 0.01219 D57 0.00258 0.00000 0.00001 0.00006 0.00007 0.00265 D58 3.13806 -0.00000 0.00002 -0.00006 -0.00004 3.13801 D59 -3.13144 -0.00000 -0.00002 0.00001 -0.00001 -3.13145 D60 0.00404 -0.00000 -0.00002 -0.00011 -0.00013 0.00391 D61 -0.00350 -0.00000 0.00001 -0.00022 -0.00021 -0.00370 D62 3.13708 -0.00001 -0.00001 -0.00029 -0.00030 3.13678 D63 -3.13897 -0.00000 0.00000 -0.00009 -0.00009 -3.13906 D64 0.00161 -0.00000 -0.00002 -0.00017 -0.00018 0.00143 D65 -0.00355 0.00000 -0.00001 0.00004 0.00003 -0.00352 D66 -3.13957 -0.00000 -0.00004 -0.00012 -0.00016 -3.13973 D67 3.13905 0.00000 0.00001 0.00011 0.00012 3.13917 D68 0.00304 -0.00000 -0.00002 -0.00005 -0.00007 0.00297 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.015439 0.001800 NO RMS Displacement 0.005034 0.001200 NO Predicted change in Energy=-2.829180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208219 -0.315796 0.085025 2 6 0 0.999972 0.114415 -0.330337 3 6 0 2.253371 -0.114743 0.393349 4 6 0 2.497897 0.316094 1.647133 5 6 0 3.737552 0.156232 2.416956 6 6 0 3.876592 0.852135 3.631679 7 6 0 5.037261 0.748672 4.396253 8 6 0 6.089388 -0.059838 3.964485 9 6 0 5.965436 -0.765689 2.763793 10 6 0 4.805514 -0.662613 2.001939 11 1 0 4.721640 -1.233604 1.081672 12 1 0 6.775702 -1.405578 2.423846 13 1 0 6.995211 -0.145323 4.558523 14 1 0 5.119038 1.299134 5.329865 15 1 0 3.060809 1.485485 3.973001 16 1 0 1.699839 0.852854 2.159708 17 6 0 -1.494627 -0.156074 -0.603828 18 6 0 -1.668693 0.661870 -1.737019 19 6 0 -2.908215 0.764832 -2.360920 20 6 0 -4.010350 0.059733 -1.867513 21 6 0 -3.858695 -0.747834 -0.739758 22 6 0 -2.616370 -0.851136 -0.116481 23 1 0 -2.504561 -1.483779 0.761251 24 1 0 -4.708305 -1.297696 -0.343350 25 1 0 -4.977527 0.145171 -2.355329 26 1 0 -3.018566 1.403906 -3.233253 27 1 0 -0.829430 1.232071 -2.124897 28 1 0 -0.253299 -0.851913 1.032804 29 1 0 1.100153 0.553799 -1.324131 30 1 0 3.063822 -0.554787 -0.189963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348085 0.000000 3 C 2.488958 1.465348 0.000000 4 C 3.187873 2.488944 1.348105 0.000000 5 C 4.607583 3.878623 2.524125 1.467967 0.000000 6 C 5.534303 4.951439 3.749197 2.475189 1.406828 7 C 6.872762 6.248412 4.951644 3.767381 2.440870 8 C 7.401053 6.661683 5.241284 4.290717 2.823591 9 C 6.744792 5.916423 4.452209 3.800133 2.435919 10 C 5.378882 4.530501 3.066131 2.531571 1.408294 11 H 5.112650 4.202587 2.796067 2.768816 2.164037 12 H 7.445325 6.576850 5.122563 4.676221 3.416088 13 H 8.481194 7.740240 6.311470 5.377260 3.910190 14 H 7.648269 7.099870 5.880500 4.625933 3.420492 15 H 5.389575 4.964434 4.003323 2.663458 2.155498 16 H 3.051351 2.689876 2.088699 1.089836 2.168809 17 C 1.467949 2.524081 3.878603 4.607605 6.049659 18 C 2.531533 3.065980 4.530362 5.378896 6.836568 19 C 3.800049 4.451992 5.916216 6.744768 8.207600 20 C 4.290644 5.241109 6.661542 7.401063 8.854150 21 C 3.767345 4.951539 6.248366 6.872805 8.275575 22 C 2.475153 3.749127 4.951422 5.534302 6.914146 23 H 2.663579 4.003441 4.964628 5.389705 6.662955 24 H 4.625840 5.880361 7.099791 7.648247 9.003649 25 H 5.377185 6.311262 7.740069 8.481208 9.936168 26 H 4.676151 5.122339 6.576614 7.445325 8.895318 27 H 2.768673 2.795766 4.202277 5.112566 6.530174 28 H 1.089835 2.088691 2.689929 3.051347 4.342709 29 H 2.110392 1.091201 2.174074 3.292203 4.594525 30 H 3.292262 2.174170 1.091203 2.110362 2.784868 6 7 8 9 10 6 C 0.000000 7 C 1.393711 0.000000 8 C 2.416386 1.395379 0.000000 9 C 2.780980 2.412411 1.398304 0.000000 10 C 2.411102 2.788938 2.421417 1.391569 0.000000 11 H 3.401021 3.874982 3.399863 2.143712 1.086258 12 H 3.867941 3.399023 2.157687 1.086992 2.147473 13 H 3.402903 2.158501 1.086602 2.160173 3.405654 14 H 2.151120 1.086888 2.157000 3.400678 3.875802 15 H 1.087720 2.151371 3.400057 3.868699 3.397559 16 H 2.627728 4.018878 4.833050 4.602165 3.459299 17 C 6.914189 8.275563 8.854154 8.207621 6.836548 18 C 7.720706 9.088146 9.654835 8.976367 7.592722 19 C 9.052760 10.430256 11.029401 10.360832 8.976288 20 C 9.647428 11.025819 11.663242 11.029353 9.654735 21 C 9.027958 10.380567 11.025769 10.430183 9.088051 22 C 7.688198 9.027859 9.647314 9.052661 7.720597 23 H 7.376650 8.664651 9.281395 8.733079 7.459948 24 H 9.701705 11.028487 11.691019 11.129515 9.819189 25 H 10.711652 12.093142 12.745929 12.115425 10.739935 26 H 9.745509 11.114632 11.700633 11.017440 9.638152 27 H 7.445076 8.785052 9.306968 8.605843 7.236933 28 H 5.168552 6.470293 7.032199 6.455728 5.154284 29 H 5.688380 6.947056 7.296470 6.490235 5.125632 30 H 4.152707 5.160121 5.163184 4.145904 2.801706 11 12 13 14 15 11 H 0.000000 12 H 2.459710 0.000000 13 H 4.294411 2.488628 0.000000 14 H 4.961837 4.301738 2.490272 0.000000 15 H 4.302509 4.955659 4.299057 2.472268 0.000000 16 H 3.827107 5.561894 5.898443 4.684014 2.353825 17 C 6.530234 8.895303 9.936163 9.003717 6.662888 18 C 7.237002 9.638202 10.740049 9.819381 7.459951 19 C 8.605804 11.017391 12.115482 11.129710 8.733106 20 C 9.306883 11.700505 12.745915 11.691197 9.281469 21 C 8.784971 11.114468 12.093058 11.028603 8.664718 22 C 7.445015 9.745342 10.711504 9.701695 7.376586 23 H 7.237627 9.428341 10.317772 9.313222 7.078504 24 H 9.537225 11.813188 12.740824 11.640686 9.313222 25 H 10.382093 12.782165 13.828673 12.741054 10.317900 26 H 9.245855 11.654341 12.782316 11.813491 9.428444 27 H 6.868480 9.245879 10.382212 9.537413 7.237578 28 H 4.989799 7.186682 8.091406 7.207894 5.009141 29 H 4.700837 7.078018 8.357397 7.809137 5.724668 30 H 2.196864 4.618863 6.178317 6.174904 4.636054 16 17 18 19 20 16 H 0.000000 17 C 4.342773 0.000000 18 C 5.154412 1.408351 0.000000 19 C 6.455849 2.435912 1.391498 0.000000 20 C 7.032340 2.823532 2.421354 1.398327 0.000000 21 C 6.470425 2.440793 2.788889 2.412413 1.395348 22 C 5.168586 1.406744 2.411104 2.781013 2.416397 23 H 5.009243 2.155507 3.397622 3.868739 3.400034 24 H 7.207945 3.420362 3.875752 3.400725 2.157041 25 H 8.091576 3.910128 3.405535 2.160108 1.086598 26 H 7.186865 3.416109 2.147438 1.086995 2.157703 27 H 4.989874 2.164043 1.086251 2.143681 3.399835 28 H 2.826816 2.168791 3.459306 4.602152 4.833050 29 H 3.547702 2.784895 2.801547 4.145658 5.163004 30 H 3.059879 4.594531 5.125460 6.489967 7.296281 21 22 23 24 25 21 C 0.000000 22 C 1.393741 0.000000 23 H 2.151353 1.087728 0.000000 24 H 1.086888 2.151064 2.472095 0.000000 25 H 2.158545 3.402959 4.299083 2.490463 0.000000 26 H 3.399017 3.867977 4.955702 4.301791 2.488512 27 H 3.874930 3.400977 4.302529 4.961784 4.294318 28 H 4.018916 2.627730 2.353971 4.683973 5.898471 29 H 5.160030 4.152687 4.636217 6.174799 6.178070 30 H 6.946998 5.688393 5.724922 7.809059 8.357156 26 27 28 29 30 26 H 0.000000 27 H 2.459735 0.000000 28 H 5.561894 3.827009 0.000000 29 H 4.618580 2.196490 3.059902 0.000000 30 H 7.077679 4.700451 3.547779 2.524142 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3327072 0.1490727 0.1462480 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.5098713569 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000144 -0.000151 -0.000215 Rot= 1.000000 0.000014 -0.000001 -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) = -618.107402887 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666759 0.004557934 0.002661706 2 6 0.000055979 -0.009259180 -0.003030259 3 6 0.002605462 0.009261936 -0.001521439 4 6 -0.001967532 -0.004562140 0.001895838 5 6 0.000001428 0.000029867 0.000055415 6 6 -0.000011670 -0.000011026 -0.000023531 7 6 0.000015074 -0.000003936 -0.000013427 8 6 -0.000011895 0.000010853 0.000004359 9 6 -0.000016794 -0.000007331 -0.000016803 10 6 0.000031512 -0.000012828 0.000008437 11 1 -0.000001674 0.000003638 -0.000001162 12 1 0.000000969 0.000001042 -0.000000021 13 1 -0.000002138 -0.000002304 -0.000002505 14 1 -0.000004894 -0.000002242 0.000000874 15 1 0.000001150 -0.000000509 0.000002388 16 1 0.000000121 0.000001929 0.000005800 17 6 -0.000008525 0.000012609 -0.000013758 18 6 0.000016444 -0.000011605 0.000019577 19 6 -0.000012702 -0.000003252 -0.000007422 20 6 0.000001640 0.000003861 -0.000010098 21 6 0.000007256 -0.000001944 0.000002622 22 6 -0.000024586 -0.000007857 0.000000327 23 1 0.000008615 0.000003758 -0.000003142 24 1 -0.000007466 0.000005523 -0.000006979 25 1 -0.000005189 -0.000006424 0.000009436 26 1 -0.000000353 0.000001640 0.000003188 27 1 -0.000000368 0.000002932 -0.000001108 28 1 -0.000002515 -0.000001096 0.000002912 29 1 -0.000007815 -0.000009133 -0.000011715 30 1 0.000007227 0.000005285 -0.000009510 ------------------------------------------------------------------- Cartesian Forces: Max 0.009261936 RMS 0.001654616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005506829 RMS 0.000647316 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 26 out of 31 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-06 DEPred=-2.83D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 2.4210D+00 5.1430D-02 Trust test= 9.77D-01 RLast= 1.71D-02 DXMaxT set to 1.44D+00 ITU= 1 1 0 Eigenvalues --- 0.00104 0.00169 0.01277 0.01590 0.01640 Eigenvalues --- 0.01754 0.01757 0.01763 0.01764 0.01911 Eigenvalues --- 0.02004 0.02104 0.02153 0.02225 0.02333 Eigenvalues --- 0.02421 0.02428 0.02507 0.02601 0.02653 Eigenvalues --- 0.02674 0.02705 0.02766 0.02848 0.03024 Eigenvalues --- 0.03225 0.11649 0.12064 0.12751 0.13423 Eigenvalues --- 0.13951 0.14496 0.15068 0.15601 0.15747 Eigenvalues --- 0.15808 0.15975 0.16002 0.16012 0.16058 Eigenvalues --- 0.16414 0.16578 0.19720 0.20843 0.21656 Eigenvalues --- 0.21978 0.22039 0.22274 0.22408 0.23393 Eigenvalues --- 0.24068 0.26694 0.32141 0.33114 0.33475 Eigenvalues --- 0.34537 0.34787 0.34796 0.34806 0.34809 Eigenvalues --- 0.34816 0.34817 0.34823 0.34829 0.34838 Eigenvalues --- 0.34891 0.35043 0.35152 0.35653 0.36799 Eigenvalues --- 0.38335 0.38425 0.38871 0.40160 0.40760 Eigenvalues --- 0.41920 0.42053 0.43009 0.44252 0.44890 Eigenvalues --- 0.49382 0.61141 0.644431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.23493930D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94936 0.05064 Iteration 1 RMS(Cart)= 0.00094959 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54751 -0.00001 -0.00001 -0.00000 -0.00002 2.54749 R2 2.77402 0.00003 0.00002 0.00004 0.00006 2.77409 R3 2.05949 0.00000 -0.00000 0.00002 0.00001 2.05950 R4 2.76911 0.00001 -0.00002 0.00004 0.00001 2.76912 R5 2.06207 0.00001 0.00001 -0.00000 0.00001 2.06208 R6 2.54755 -0.00003 -0.00001 -0.00003 -0.00004 2.54751 R7 2.06207 0.00001 0.00001 -0.00000 0.00001 2.06209 R8 2.77405 0.00001 0.00001 0.00002 0.00003 2.77409 R9 2.05949 0.00000 -0.00000 0.00001 0.00001 2.05950 R10 2.65852 -0.00003 -0.00000 -0.00008 -0.00008 2.65844 R11 2.66129 0.00002 -0.00001 0.00006 0.00005 2.66133 R12 2.63373 -0.00000 -0.00001 0.00002 0.00000 2.63374 R13 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05549 R14 2.63688 -0.00001 0.00001 -0.00004 -0.00003 2.63686 R15 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05392 R16 2.64241 0.00000 -0.00001 0.00002 0.00001 2.64242 R17 2.05338 -0.00000 -0.00000 -0.00001 -0.00001 2.05337 R18 2.62968 -0.00003 0.00000 -0.00007 -0.00007 2.62962 R19 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R20 2.05273 -0.00000 -0.00000 -0.00000 -0.00000 2.05273 R21 2.66140 -0.00001 0.00000 -0.00003 -0.00003 2.66137 R22 2.65836 0.00002 -0.00000 0.00003 0.00002 2.65838 R23 2.62955 0.00002 -0.00000 0.00005 0.00005 2.62960 R24 2.05272 0.00000 -0.00000 0.00001 0.00001 2.05273 R25 2.64245 -0.00000 0.00001 -0.00002 -0.00001 2.64245 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.63683 -0.00001 -0.00001 0.00001 -0.00001 2.63682 R28 2.05337 -0.00000 -0.00000 0.00000 0.00000 2.05337 R29 2.63379 0.00000 0.00001 -0.00001 -0.00000 2.63379 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 2.22192 0.00001 0.00003 -0.00006 -0.00003 2.22189 A2 2.05106 -0.00000 -0.00004 0.00007 0.00003 2.05109 A3 2.01017 -0.00001 0.00001 -0.00001 0.00000 2.01017 A4 2.17065 0.00008 -0.00002 -0.00004 -0.00007 2.17059 A5 2.08448 0.00032 0.00009 -0.00017 -0.00008 2.08440 A6 2.01997 -0.00008 -0.00010 0.00021 0.00010 2.02007 A7 2.17060 0.00009 -0.00001 -0.00001 -0.00002 2.17058 A8 2.02011 -0.00010 -0.00010 0.00006 -0.00004 2.02008 A9 2.08440 0.00032 0.00008 -0.00005 0.00003 2.08442 A10 2.22194 -0.00000 0.00000 0.00001 0.00002 2.22196 A11 2.05104 0.00001 -0.00002 0.00006 0.00003 2.05107 A12 2.01017 -0.00000 0.00002 -0.00007 -0.00005 2.01012 A13 2.07419 0.00001 -0.00000 0.00004 0.00004 2.07423 A14 2.15217 -0.00002 -0.00001 -0.00006 -0.00007 2.15210 A15 2.05683 0.00001 0.00001 0.00001 0.00003 2.05686 A16 2.11679 -0.00001 -0.00001 -0.00003 -0.00004 2.11675 A17 2.07699 0.00001 -0.00001 0.00005 0.00004 2.07703 A18 2.08940 0.00000 0.00002 -0.00002 -0.00000 2.08940 A19 2.09578 0.00000 0.00000 0.00002 0.00002 2.09580 A20 2.09011 -0.00001 0.00001 -0.00005 -0.00003 2.09008 A21 2.09730 0.00000 -0.00001 0.00003 0.00001 2.09731 A22 2.08443 0.00000 0.00001 0.00001 0.00002 2.08445 A23 2.10016 0.00000 -0.00001 0.00002 0.00001 2.10017 A24 2.09858 -0.00000 0.00001 -0.00003 -0.00002 2.09856 A25 2.10204 -0.00001 -0.00001 -0.00003 -0.00003 2.10200 A26 2.09396 0.00000 0.00000 0.00001 0.00001 2.09398 A27 2.08716 0.00001 0.00000 0.00002 0.00002 2.08718 A28 2.11044 0.00000 -0.00000 0.00001 0.00001 2.11045 A29 2.09064 -0.00000 -0.00001 -0.00001 -0.00002 2.09062 A30 2.08202 0.00000 0.00001 0.00000 0.00001 2.08203 A31 2.15206 0.00000 0.00000 -0.00007 -0.00007 2.15199 A32 2.07426 0.00000 0.00000 0.00006 0.00006 2.07432 A33 2.05687 -0.00001 -0.00000 0.00001 0.00001 2.05687 A34 2.11045 0.00000 -0.00000 0.00000 -0.00000 2.11045 A35 2.09058 0.00000 -0.00001 -0.00001 -0.00002 2.09056 A36 2.08208 -0.00000 0.00001 0.00001 0.00002 2.08210 A37 2.10201 0.00000 0.00001 -0.00002 -0.00001 2.10200 A38 2.08720 -0.00000 0.00001 -0.00001 0.00000 2.08720 A39 2.09395 -0.00000 -0.00002 0.00002 0.00001 2.09396 A40 2.08444 -0.00000 -0.00000 0.00000 0.00000 2.08444 A41 2.09844 0.00001 -0.00001 0.00010 0.00009 2.09853 A42 2.10028 -0.00001 0.00001 -0.00010 -0.00009 2.10020 A43 2.09579 0.00000 -0.00001 0.00002 0.00001 2.09581 A44 2.09741 -0.00001 0.00001 -0.00009 -0.00008 2.09733 A45 2.08998 0.00001 -0.00000 0.00007 0.00007 2.09005 A46 2.11674 0.00000 0.00001 -0.00002 -0.00001 2.11673 A47 2.07712 -0.00001 -0.00001 -0.00004 -0.00005 2.07707 A48 2.08932 0.00001 -0.00000 0.00006 0.00006 2.08938 D1 -3.10939 -0.00138 0.00012 -0.00007 0.00005 -3.10934 D2 -0.11009 0.00138 -0.00017 -0.00015 -0.00032 -0.11041 D3 0.02244 -0.00139 0.00018 -0.00025 -0.00007 0.02236 D4 3.02174 0.00138 -0.00010 -0.00033 -0.00044 3.02130 D5 -0.16921 -0.00000 0.00012 -0.00213 -0.00201 -0.17123 D6 2.97161 -0.00000 0.00009 -0.00208 -0.00199 2.96963 D7 2.98195 -0.00000 0.00005 -0.00195 -0.00190 2.98005 D8 -0.16041 -0.00000 0.00003 -0.00189 -0.00187 -0.16228 D9 -1.04720 0.00551 -0.00000 0.00000 0.00000 -1.04720 D10 2.23183 0.00280 0.00026 0.00003 0.00028 2.23211 D11 2.23194 0.00280 0.00026 0.00011 0.00037 2.23231 D12 -0.77222 0.00010 0.00051 0.00013 0.00065 -0.77157 D13 -3.10960 -0.00138 0.00013 0.00003 0.00016 -3.10944 D14 0.02228 -0.00138 0.00019 0.00010 0.00029 0.02257 D15 -0.11017 0.00138 -0.00015 0.00002 -0.00014 -0.11030 D16 3.02171 0.00139 -0.00009 0.00008 -0.00000 3.02171 D17 2.97150 0.00000 0.00017 0.00083 0.00100 2.97250 D18 -0.16945 0.00000 0.00021 0.00086 0.00106 -0.16839 D19 -0.16057 0.00000 0.00011 0.00076 0.00087 -0.15970 D20 2.98166 0.00000 0.00014 0.00079 0.00093 2.98260 D21 -3.12958 0.00000 0.00001 0.00001 0.00002 -3.12955 D22 0.00672 0.00000 0.00002 0.00003 0.00006 0.00677 D23 0.01141 0.00000 -0.00002 -0.00001 -0.00004 0.01137 D24 -3.13548 0.00000 -0.00001 0.00000 -0.00000 -3.13549 D25 3.12846 -0.00000 -0.00000 0.00001 0.00001 3.12847 D26 -0.02738 0.00000 0.00002 0.00011 0.00013 -0.02725 D27 -0.01249 0.00000 0.00003 0.00004 0.00007 -0.01242 D28 3.11484 0.00000 0.00006 0.00014 0.00020 3.11504 D29 -0.00345 -0.00000 -0.00000 -0.00002 -0.00002 -0.00347 D30 3.13916 0.00000 0.00002 0.00007 0.00009 3.13926 D31 -3.13970 -0.00000 -0.00001 -0.00004 -0.00005 -3.13976 D32 0.00291 0.00000 0.00001 0.00005 0.00006 0.00296 D33 -0.00374 0.00000 0.00001 0.00003 0.00004 -0.00369 D34 -3.13907 0.00000 0.00001 0.00003 0.00004 -3.13903 D35 3.13684 -0.00000 -0.00001 -0.00006 -0.00007 3.13677 D36 0.00150 -0.00000 -0.00001 -0.00006 -0.00007 0.00143 D37 0.00262 0.00000 -0.00000 -0.00000 -0.00001 0.00262 D38 -3.13132 -0.00000 -0.00003 -0.00007 -0.00009 -3.13142 D39 3.13796 -0.00000 0.00000 -0.00001 -0.00000 3.13796 D40 0.00402 -0.00000 -0.00002 -0.00007 -0.00009 0.00393 D41 0.00568 -0.00000 -0.00002 -0.00003 -0.00005 0.00563 D42 -3.12172 -0.00000 -0.00005 -0.00013 -0.00018 -3.12190 D43 3.13966 0.00000 0.00000 0.00003 0.00003 3.13969 D44 0.01225 -0.00000 -0.00002 -0.00007 -0.00009 0.01216 D45 3.12834 0.00000 -0.00000 -0.00010 -0.00010 3.12824 D46 -0.02733 -0.00000 -0.00001 -0.00029 -0.00029 -0.02763 D47 -0.01249 0.00000 0.00002 -0.00015 -0.00013 -0.01262 D48 3.11502 -0.00000 0.00002 -0.00034 -0.00032 3.11470 D49 -3.12940 -0.00000 0.00001 0.00010 0.00010 -3.12930 D50 0.00684 -0.00000 -0.00000 0.00004 0.00004 0.00688 D51 0.01146 -0.00000 -0.00001 0.00015 0.00013 0.01160 D52 -3.13548 -0.00000 -0.00002 0.00009 0.00007 -3.13541 D53 0.00564 -0.00000 -0.00001 0.00006 0.00005 0.00568 D54 3.13977 -0.00000 -0.00002 -0.00009 -0.00011 3.13966 D55 -3.12194 0.00000 -0.00001 0.00024 0.00024 -3.12170 D56 0.01219 -0.00000 -0.00001 0.00009 0.00008 0.01227 D57 0.00265 0.00000 -0.00000 0.00005 0.00005 0.00270 D58 3.13801 -0.00000 0.00000 -0.00010 -0.00010 3.13792 D59 -3.13145 0.00000 0.00000 0.00020 0.00020 -3.13125 D60 0.00391 0.00000 0.00001 0.00005 0.00006 0.00397 D61 -0.00370 -0.00000 0.00001 -0.00006 -0.00005 -0.00375 D62 3.13678 -0.00000 0.00002 -0.00012 -0.00011 3.13668 D63 -3.13906 0.00000 0.00000 0.00009 0.00010 -3.13896 D64 0.00143 0.00000 0.00001 0.00003 0.00003 0.00146 D65 -0.00352 0.00000 -0.00000 -0.00004 -0.00004 -0.00357 D66 -3.13973 0.00000 0.00001 0.00001 0.00002 -3.13970 D67 3.13917 0.00000 -0.00001 0.00002 0.00002 3.13919 D68 0.00297 0.00000 0.00000 0.00008 0.00008 0.00305 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004815 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-3.627849D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208445 -0.315722 0.085525 2 6 0 0.999983 0.113292 -0.330360 3 6 0 2.253242 -0.115947 0.393557 4 6 0 2.498034 0.316030 1.646872 5 6 0 3.737644 0.156331 2.416835 6 6 0 3.876614 0.852407 3.631418 7 6 0 5.037279 0.749061 4.396020 8 6 0 6.089410 -0.059507 3.964415 9 6 0 5.965530 -0.765529 2.763811 10 6 0 4.805661 -0.662540 2.001928 11 1 0 4.721867 -1.233515 1.081646 12 1 0 6.775843 -1.405402 2.423947 13 1 0 6.995203 -0.144921 4.558500 14 1 0 5.118975 1.299600 5.329592 15 1 0 3.060811 1.485774 3.972659 16 1 0 1.700242 0.853610 2.159014 17 6 0 -1.494795 -0.155933 -0.603493 18 6 0 -1.668795 0.662743 -1.736145 19 6 0 -2.908180 0.765705 -2.360372 20 6 0 -4.010220 0.059902 -1.867770 21 6 0 -3.858644 -0.748321 -0.740478 22 6 0 -2.616482 -0.851625 -0.116881 23 1 0 -2.504677 -1.484781 0.760474 24 1 0 -4.708262 -1.298627 -0.344700 25 1 0 -4.977337 0.145343 -2.355706 26 1 0 -3.018513 1.405437 -3.232222 27 1 0 -0.829643 1.233651 -2.123235 28 1 0 -0.253825 -0.850887 1.033836 29 1 0 1.100357 0.551251 -1.324771 30 1 0 3.063465 -0.556882 -0.189413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348076 0.000000 3 C 2.488915 1.465355 0.000000 4 C 3.187780 2.488917 1.348082 0.000000 5 C 4.607543 3.878624 2.524131 1.467985 0.000000 6 C 5.534039 4.951463 3.749239 2.475199 1.406786 7 C 6.872535 6.248410 4.951647 3.767372 2.440809 8 C 7.400973 6.661623 5.241221 4.290689 2.823543 9 C 6.744887 5.916323 4.452094 3.800112 2.435917 10 C 5.379047 4.530417 3.066018 2.531562 1.408318 11 H 5.112981 4.202389 2.795806 2.768754 2.164046 12 H 7.445529 6.576717 5.122412 4.676198 3.416097 13 H 8.481110 7.740175 6.311402 5.377229 3.910138 14 H 7.647935 7.099893 5.880530 4.625924 3.420423 15 H 5.389178 4.964545 4.003455 2.663515 2.155484 16 H 3.051193 2.689873 2.088705 1.089842 2.168796 17 C 1.467983 2.524083 3.878593 4.607556 6.049653 18 C 2.531501 3.066024 4.530383 5.378427 6.836175 19 C 3.800062 4.452003 5.916225 6.744432 8.207315 20 C 4.290682 5.241051 6.661493 7.401060 8.854182 21 C 3.767410 4.951447 6.248287 6.873110 8.275906 22 C 2.475239 3.749061 4.951362 5.534665 6.914522 23 H 2.663633 4.003298 4.964487 5.390338 6.663584 24 H 4.625965 5.880287 7.099739 7.648802 9.004238 25 H 5.377223 6.311212 7.740025 8.481211 9.936205 26 H 4.676144 5.122377 6.576647 7.444774 8.894817 27 H 2.768585 2.795914 4.202361 5.111670 6.529392 28 H 1.089842 2.088709 2.689885 3.051268 4.342695 29 H 2.110341 1.091208 2.174154 3.292338 4.594655 30 H 3.292285 2.174157 1.091210 2.110362 2.784909 6 7 8 9 10 6 C 0.000000 7 C 1.393714 0.000000 8 C 2.416390 1.395365 0.000000 9 C 2.781012 2.412414 1.398308 0.000000 10 C 2.411106 2.788895 2.421366 1.391534 0.000000 11 H 3.401008 3.874940 3.399827 2.143685 1.086256 12 H 3.867973 3.399027 2.157699 1.086992 2.147455 13 H 3.402902 2.158489 1.086598 2.160161 3.405596 14 H 2.151101 1.086888 2.156994 3.400684 3.875759 15 H 1.087720 2.151373 3.400055 3.868730 3.397578 16 H 2.627655 4.018823 4.833017 4.602181 3.459338 17 C 6.913990 8.275393 8.854109 8.207727 6.836711 18 C 7.719992 9.087482 9.654418 8.976217 7.592638 19 C 9.052210 10.429737 11.029077 10.360726 8.976241 20 C 9.647346 11.025753 11.663240 11.029436 9.654857 21 C 9.028290 10.380906 11.026072 10.430471 9.088363 22 C 7.688548 9.028207 9.647642 9.052995 7.720966 23 H 7.377374 8.665353 9.281971 8.733561 7.460452 24 H 9.702400 11.029189 11.691604 11.129998 9.819675 25 H 10.711585 12.093089 12.745932 12.115505 10.740052 26 H 9.744649 11.113806 11.700082 11.017192 9.637975 27 H 7.443805 8.783865 9.306183 8.605481 7.236655 28 H 5.168092 6.469922 7.032155 6.456042 5.154715 29 H 5.688770 6.947368 7.296517 6.490017 5.125378 30 H 4.152837 5.160195 5.163140 4.145726 2.801497 11 12 13 14 15 11 H 0.000000 12 H 2.459703 0.000000 13 H 4.294369 2.488624 0.000000 14 H 4.961795 4.301746 2.490273 0.000000 15 H 4.302510 4.955691 4.299049 2.472239 0.000000 16 H 3.827144 5.561929 5.898408 4.683931 2.353740 17 C 6.530525 8.895506 9.936114 9.003445 6.662576 18 C 7.237148 9.638232 10.739635 9.818557 7.459022 19 C 8.605927 11.017428 12.115157 11.129052 8.732391 20 C 9.307058 11.700646 12.745911 11.691068 9.281337 21 C 8.785256 11.114750 12.093356 11.028934 8.665086 22 C 7.445380 9.745679 10.711822 9.702017 7.376953 23 H 7.238040 9.428760 10.318331 9.313951 7.079336 24 H 9.537612 11.813615 12.741409 11.641433 9.314021 25 H 10.382254 12.782298 13.828674 12.740943 10.317790 26 H 9.245919 11.654291 12.781764 11.812475 9.427352 27 H 6.868583 9.245804 10.381439 9.535986 7.235961 28 H 4.990611 7.187221 8.091357 7.207295 5.008342 29 H 4.700167 7.077607 8.357437 7.809601 5.725337 30 H 2.196297 4.618592 6.178265 6.175035 4.636302 16 17 18 19 20 16 H 0.000000 17 C 4.342681 0.000000 18 C 5.153553 1.408334 0.000000 19 C 6.455241 2.435918 1.391523 0.000000 20 C 7.032378 2.823535 2.421366 1.398323 0.000000 21 C 6.471047 2.440794 2.788887 2.412409 1.395345 22 C 5.169297 1.406756 2.411107 2.781024 2.416402 23 H 5.010522 2.155484 3.397597 3.868745 3.400055 24 H 7.208996 3.420394 3.875751 3.400690 2.156989 25 H 8.091625 3.910130 3.405584 2.160158 1.086598 26 H 7.185860 3.416110 2.147459 1.086993 2.157702 27 H 4.988227 2.164020 1.086256 2.143717 3.399856 28 H 2.826608 2.168828 3.459192 4.602132 4.833152 29 H 3.547963 2.784809 2.801761 4.145700 5.162777 30 H 3.059898 4.594557 5.125832 6.490212 7.296186 21 22 23 24 25 21 C 0.000000 22 C 1.393740 0.000000 23 H 2.151385 1.087722 0.000000 24 H 1.086889 2.151105 2.472216 0.000000 25 H 2.158488 3.402928 4.299062 2.490300 0.000000 26 H 3.399012 3.867985 4.955705 4.301743 2.488596 27 H 3.874929 3.400974 4.302487 4.961784 4.294394 28 H 4.019133 2.627984 2.354333 4.684318 5.898562 29 H 5.159649 4.152343 4.635725 6.174353 6.177860 30 H 6.946648 5.688052 5.724290 7.808588 8.357060 26 27 28 29 30 26 H 0.000000 27 H 2.459779 0.000000 28 H 5.561812 3.826743 0.000000 29 H 4.618776 2.197297 3.059873 0.000000 30 H 7.078124 4.701273 3.547843 2.524043 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3328241 0.1490699 0.1462517 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.5119882087 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000012 0.000009 0.000030 Rot= 1.000000 -0.000008 -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) = -618.107402916 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702970 0.004555156 0.002664493 2 6 0.000055295 -0.009284399 -0.003025658 3 6 0.002610575 0.009282579 -0.001577202 4 6 -0.001959092 -0.004555823 0.001941653 5 6 -0.000004062 0.000008531 0.000012385 6 6 -0.000006507 -0.000003295 -0.000010015 7 6 0.000010025 -0.000004688 0.000000481 8 6 -0.000004498 0.000007430 0.000008102 9 6 -0.000004686 -0.000003295 -0.000009122 10 6 0.000008860 -0.000003845 -0.000000017 11 1 -0.000000820 0.000000015 0.000001705 12 1 0.000000479 0.000000398 0.000001452 13 1 0.000000123 -0.000000328 -0.000000022 14 1 -0.000000435 0.000000065 0.000000060 15 1 0.000000687 0.000000050 0.000000655 16 1 0.000000489 0.000000223 0.000000701 17 6 0.000001572 0.000006846 -0.000007762 18 6 0.000004996 -0.000004464 0.000006452 19 6 -0.000007483 -0.000001142 -0.000000856 20 6 0.000004441 0.000008109 -0.000007858 21 6 0.000007666 -0.000004565 0.000008747 22 6 -0.000012522 -0.000003663 -0.000000180 23 1 0.000002613 0.000000678 -0.000000035 24 1 -0.000001444 0.000000768 -0.000001714 25 1 -0.000000588 -0.000001642 0.000001292 26 1 0.000000750 0.000000114 -0.000000011 27 1 0.000000710 -0.000000653 -0.000001369 28 1 -0.000000671 -0.000000274 -0.000000789 29 1 -0.000003458 -0.000000002 -0.000002388 30 1 -0.000000047 0.000001116 -0.000003180 ------------------------------------------------------------------- Cartesian Forces: Max 0.009284399 RMS 0.001658430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005513489 RMS 0.000648053 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 26 out of 31 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= -2.91D-08 DEPred=-3.63D-08 R= 8.01D-01 Trust test= 8.01D-01 RLast= 4.54D-03 DXMaxT set to 1.44D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00157 0.00177 0.01212 0.01589 0.01641 Eigenvalues --- 0.01754 0.01757 0.01763 0.01764 0.01906 Eigenvalues --- 0.02008 0.02101 0.02153 0.02225 0.02335 Eigenvalues --- 0.02428 0.02430 0.02507 0.02600 0.02653 Eigenvalues --- 0.02676 0.02697 0.02768 0.02844 0.03024 Eigenvalues --- 0.03239 0.11489 0.12013 0.12737 0.13087 Eigenvalues --- 0.13854 0.14290 0.14499 0.15598 0.15722 Eigenvalues --- 0.15808 0.15969 0.16001 0.16011 0.16073 Eigenvalues --- 0.16215 0.16799 0.19658 0.21029 0.21660 Eigenvalues --- 0.21971 0.22039 0.22265 0.22438 0.23351 Eigenvalues --- 0.23936 0.26734 0.32039 0.32994 0.33351 Eigenvalues --- 0.34487 0.34787 0.34796 0.34801 0.34809 Eigenvalues --- 0.34814 0.34817 0.34820 0.34824 0.34836 Eigenvalues --- 0.34892 0.34994 0.35154 0.35503 0.36571 Eigenvalues --- 0.37592 0.38349 0.38440 0.40249 0.40700 Eigenvalues --- 0.41829 0.42065 0.43009 0.44256 0.44820 Eigenvalues --- 0.49381 0.60896 0.641991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.52540231D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.49777 0.47141 0.03082 Iteration 1 RMS(Cart)= 0.00049642 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54749 0.00000 0.00000 0.00000 0.00000 2.54750 R2 2.77409 0.00000 -0.00002 0.00003 0.00001 2.77410 R3 2.05950 -0.00000 -0.00001 0.00001 0.00000 2.05950 R4 2.76912 -0.00000 -0.00002 0.00002 -0.00000 2.76912 R5 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06209 R6 2.54751 -0.00000 0.00001 -0.00002 -0.00001 2.54750 R7 2.06209 0.00000 0.00000 0.00000 0.00001 2.06209 R8 2.77409 0.00000 -0.00001 0.00001 0.00001 2.77409 R9 2.05950 0.00000 -0.00001 0.00001 0.00000 2.05950 R10 2.65844 -0.00001 0.00004 -0.00007 -0.00003 2.65841 R11 2.66133 0.00001 -0.00003 0.00005 0.00002 2.66135 R12 2.63374 0.00001 -0.00001 0.00002 0.00001 2.63375 R13 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 R14 2.63686 -0.00001 0.00002 -0.00003 -0.00002 2.63684 R15 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R16 2.64242 0.00001 -0.00001 0.00002 0.00001 2.64243 R17 2.05337 0.00000 0.00000 -0.00000 -0.00000 2.05337 R18 2.62962 -0.00000 0.00003 -0.00005 -0.00002 2.62960 R19 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R20 2.05273 -0.00000 0.00000 -0.00000 -0.00000 2.05272 R21 2.66137 -0.00001 0.00002 -0.00003 -0.00001 2.66135 R22 2.65838 0.00001 -0.00001 0.00003 0.00002 2.65840 R23 2.62960 0.00000 -0.00003 0.00004 0.00001 2.62961 R24 2.05273 0.00000 -0.00000 0.00000 0.00000 2.05273 R25 2.64245 -0.00000 0.00001 -0.00002 -0.00001 2.64244 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63682 0.00001 -0.00001 0.00001 0.00001 2.63683 R28 2.05337 -0.00000 -0.00000 -0.00000 -0.00000 2.05337 R29 2.63379 -0.00001 0.00001 -0.00002 -0.00001 2.63377 R30 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R31 2.05550 -0.00000 0.00000 -0.00001 -0.00000 2.05550 A1 2.22189 -0.00001 0.00003 -0.00001 0.00002 2.22191 A2 2.05109 0.00000 -0.00004 0.00004 -0.00000 2.05109 A3 2.01017 0.00000 0.00001 -0.00003 -0.00002 2.01015 A4 2.17059 0.00010 0.00002 -0.00003 -0.00001 2.17058 A5 2.08440 0.00032 0.00010 -0.00011 -0.00001 2.08439 A6 2.02007 -0.00009 -0.00012 0.00013 0.00002 2.02009 A7 2.17058 0.00009 0.00001 -0.00001 -0.00000 2.17058 A8 2.02008 -0.00010 -0.00004 0.00004 -0.00001 2.02007 A9 2.08442 0.00032 0.00004 -0.00004 -0.00000 2.08442 A10 2.22196 0.00001 -0.00001 0.00001 0.00000 2.22196 A11 2.05107 -0.00000 -0.00003 0.00004 0.00001 2.05108 A12 2.01012 -0.00001 0.00004 -0.00005 -0.00001 2.01011 A13 2.07423 -0.00000 -0.00002 0.00004 0.00002 2.07424 A14 2.15210 0.00000 0.00003 -0.00005 -0.00003 2.15207 A15 2.05686 -0.00000 -0.00001 0.00001 0.00001 2.05687 A16 2.11675 0.00000 0.00001 -0.00002 -0.00001 2.11674 A17 2.07703 0.00000 -0.00002 0.00004 0.00001 2.07704 A18 2.08940 -0.00000 0.00001 -0.00002 -0.00000 2.08940 A19 2.09580 0.00000 -0.00001 0.00002 0.00000 2.09580 A20 2.09008 -0.00000 0.00003 -0.00003 -0.00001 2.09007 A21 2.09731 0.00000 -0.00002 0.00002 0.00000 2.09731 A22 2.08445 -0.00000 -0.00000 0.00001 0.00000 2.08445 A23 2.10017 0.00000 -0.00001 0.00001 0.00000 2.10017 A24 2.09856 -0.00000 0.00001 -0.00002 -0.00001 2.09855 A25 2.10200 -0.00000 0.00001 -0.00002 -0.00001 2.10200 A26 2.09398 -0.00000 -0.00000 -0.00000 -0.00001 2.09397 A27 2.08718 0.00000 -0.00001 0.00002 0.00001 2.08719 A28 2.11045 -0.00000 -0.00001 0.00001 -0.00000 2.11045 A29 2.09062 -0.00000 0.00001 -0.00002 -0.00002 2.09061 A30 2.08203 0.00000 -0.00000 0.00002 0.00002 2.08204 A31 2.15199 -0.00000 0.00003 -0.00002 0.00002 2.15201 A32 2.07432 0.00000 -0.00003 0.00002 -0.00001 2.07430 A33 2.05687 0.00000 -0.00001 0.00000 -0.00000 2.05687 A34 2.11045 0.00000 -0.00000 0.00001 0.00000 2.11045 A35 2.09056 0.00000 0.00001 0.00001 0.00002 2.09057 A36 2.08210 -0.00000 -0.00000 -0.00002 -0.00002 2.08208 A37 2.10200 -0.00000 0.00001 -0.00001 -0.00000 2.10200 A38 2.08720 -0.00000 0.00001 -0.00001 -0.00000 2.08720 A39 2.09396 0.00000 -0.00001 0.00002 0.00001 2.09396 A40 2.08444 0.00000 -0.00000 0.00000 0.00000 2.08445 A41 2.09853 0.00000 -0.00005 0.00007 0.00002 2.09855 A42 2.10020 -0.00000 0.00005 -0.00008 -0.00002 2.10017 A43 2.09581 0.00000 -0.00001 0.00001 0.00000 2.09581 A44 2.09733 -0.00000 0.00005 -0.00007 -0.00002 2.09731 A45 2.09005 0.00000 -0.00004 0.00006 0.00002 2.09007 A46 2.11673 -0.00000 0.00001 -0.00001 0.00000 2.11673 A47 2.07707 -0.00000 0.00002 -0.00004 -0.00002 2.07704 A48 2.08938 0.00000 -0.00003 0.00005 0.00002 2.08940 D1 -3.10934 -0.00139 0.00005 0.00001 0.00006 -3.10928 D2 -0.11041 0.00139 0.00006 -0.00006 -0.00001 -0.11041 D3 0.02236 -0.00139 0.00015 -0.00000 0.00015 0.02251 D4 3.02130 0.00139 0.00016 -0.00008 0.00008 3.02138 D5 -0.17123 0.00000 0.00108 -0.00008 0.00100 -0.17023 D6 2.96963 0.00000 0.00105 -0.00008 0.00098 2.97060 D7 2.98005 0.00000 0.00098 -0.00006 0.00092 2.98097 D8 -0.16228 0.00000 0.00095 -0.00006 0.00089 -0.16139 D9 -1.04720 0.00551 -0.00000 0.00000 -0.00000 -1.04720 D10 2.23211 0.00280 0.00001 0.00007 0.00008 2.23219 D11 2.23231 0.00280 -0.00003 0.00010 0.00007 2.23237 D12 -0.77157 0.00009 -0.00001 0.00016 0.00015 -0.77143 D13 -3.10944 -0.00139 -0.00000 -0.00001 -0.00001 -3.10945 D14 0.02257 -0.00139 -0.00003 -0.00003 -0.00006 0.02251 D15 -0.11030 0.00139 -0.00002 -0.00007 -0.00009 -0.11039 D16 3.02171 0.00139 -0.00005 -0.00009 -0.00014 3.02157 D17 2.97250 -0.00000 -0.00040 -0.00024 -0.00064 2.97186 D18 -0.16839 -0.00000 -0.00041 -0.00024 -0.00065 -0.16904 D19 -0.15970 -0.00000 -0.00037 -0.00022 -0.00060 -0.16030 D20 2.98260 -0.00000 -0.00038 -0.00022 -0.00060 2.98199 D21 -3.12955 0.00000 -0.00001 0.00005 0.00004 -3.12951 D22 0.00677 -0.00000 -0.00001 0.00004 0.00002 0.00680 D23 0.01137 0.00000 0.00001 0.00005 0.00005 0.01142 D24 -3.13549 0.00000 -0.00000 0.00003 0.00003 -3.13546 D25 3.12847 0.00000 -0.00001 -0.00003 -0.00004 3.12843 D26 -0.02725 -0.00000 -0.00005 -0.00004 -0.00009 -0.02734 D27 -0.01242 -0.00000 -0.00002 -0.00003 -0.00004 -0.01247 D28 3.11504 -0.00000 -0.00006 -0.00003 -0.00010 3.11494 D29 -0.00347 -0.00000 0.00001 -0.00004 -0.00003 -0.00349 D30 3.13926 -0.00000 -0.00003 0.00003 -0.00000 3.13925 D31 -3.13976 0.00000 0.00002 -0.00002 -0.00000 -3.13976 D32 0.00296 0.00000 -0.00003 0.00004 0.00002 0.00298 D33 -0.00369 -0.00000 -0.00001 0.00001 -0.00001 -0.00370 D34 -3.13903 0.00000 -0.00002 0.00004 0.00002 -3.13901 D35 3.13677 -0.00000 0.00003 -0.00006 -0.00003 3.13674 D36 0.00143 0.00000 0.00003 -0.00003 -0.00000 0.00143 D37 0.00262 0.00000 0.00000 0.00001 0.00001 0.00263 D38 -3.13142 0.00000 0.00003 0.00000 0.00004 -3.13138 D39 3.13796 -0.00000 0.00000 -0.00002 -0.00001 3.13795 D40 0.00393 0.00000 0.00003 -0.00002 0.00001 0.00394 D41 0.00563 -0.00000 0.00001 0.00000 0.00001 0.00565 D42 -3.12190 0.00000 0.00006 0.00001 0.00007 -3.12183 D43 3.13969 -0.00000 -0.00002 0.00001 -0.00001 3.13969 D44 0.01216 0.00000 0.00003 0.00001 0.00004 0.01221 D45 3.12824 0.00000 0.00005 0.00000 0.00005 3.12829 D46 -0.02763 0.00000 0.00014 -0.00002 0.00012 -0.02750 D47 -0.01262 0.00000 0.00008 0.00000 0.00008 -0.01254 D48 3.11470 0.00000 0.00017 -0.00002 0.00015 3.11485 D49 -3.12930 -0.00000 -0.00005 -0.00001 -0.00005 -3.12935 D50 0.00688 0.00000 -0.00002 -0.00000 -0.00002 0.00685 D51 0.01160 -0.00000 -0.00007 -0.00000 -0.00008 0.01152 D52 -3.13541 -0.00000 -0.00005 -0.00000 -0.00005 -3.13546 D53 0.00568 -0.00000 -0.00003 -0.00000 -0.00003 0.00565 D54 3.13966 0.00000 0.00005 -0.00005 -0.00000 3.13965 D55 -3.12170 -0.00000 -0.00012 0.00002 -0.00010 -3.12181 D56 0.01227 -0.00000 -0.00005 -0.00002 -0.00007 0.01220 D57 0.00270 -0.00000 -0.00003 0.00000 -0.00002 0.00267 D58 3.13792 0.00000 0.00005 -0.00004 0.00001 3.13793 D59 -3.13125 -0.00000 -0.00010 0.00005 -0.00005 -3.13130 D60 0.00397 -0.00000 -0.00003 0.00001 -0.00002 0.00396 D61 -0.00375 0.00000 0.00003 -0.00000 0.00002 -0.00372 D62 3.13668 0.00000 0.00006 -0.00004 0.00003 3.13671 D63 -3.13896 -0.00000 -0.00005 0.00003 -0.00001 -3.13897 D64 0.00146 -0.00000 -0.00001 0.00000 -0.00001 0.00146 D65 -0.00357 0.00000 0.00002 0.00000 0.00003 -0.00354 D66 -3.13970 -0.00000 -0.00001 0.00000 -0.00000 -3.13971 D67 3.13919 0.00000 -0.00001 0.00004 0.00002 3.13921 D68 0.00305 -0.00000 -0.00004 0.00003 -0.00001 0.00304 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-2.847554D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208308 -0.315677 0.085306 2 6 0 0.999991 0.113961 -0.330312 3 6 0 2.253302 -0.115302 0.393505 4 6 0 2.497924 0.316030 1.647069 5 6 0 3.737560 0.156271 2.416984 6 6 0 3.876615 0.852290 3.631574 7 6 0 5.037344 0.748902 4.396083 8 6 0 6.089422 -0.059670 3.964384 9 6 0 5.965439 -0.765675 2.763772 10 6 0 4.805521 -0.662641 2.001986 11 1 0 4.721600 -1.233638 1.081731 12 1 0 6.775707 -1.405578 2.423858 13 1 0 6.995253 -0.145130 4.558404 14 1 0 5.119109 1.299404 5.329671 15 1 0 3.060853 1.485663 3.972901 16 1 0 1.699972 0.853114 2.159486 17 6 0 -1.494708 -0.155975 -0.603655 18 6 0 -1.668732 0.662302 -1.736582 19 6 0 -2.908189 0.765233 -2.360685 20 6 0 -4.010263 0.059761 -1.867697 21 6 0 -3.858650 -0.748120 -0.740159 22 6 0 -2.616427 -0.851388 -0.116691 23 1 0 -2.504572 -1.484267 0.760857 24 1 0 -4.708304 -1.298177 -0.344114 25 1 0 -4.977439 0.145150 -2.355524 26 1 0 -3.018531 1.404661 -3.232756 27 1 0 -0.829536 1.232890 -2.124050 28 1 0 -0.253554 -0.851278 1.033377 29 1 0 1.100240 0.552463 -1.324497 30 1 0 3.063700 -0.555577 -0.189726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348078 0.000000 3 C 2.488908 1.465354 0.000000 4 C 3.187766 2.488910 1.348076 0.000000 5 C 4.607529 3.878622 2.524132 1.467988 0.000000 6 C 5.534145 4.951428 3.749196 2.475202 1.406772 7 C 6.872626 6.248374 4.951603 3.767374 2.440796 8 C 7.400958 6.661596 5.241191 4.290682 2.823532 9 C 6.744763 5.916315 4.452090 3.800101 2.435917 10 C 5.378897 4.530429 3.066042 2.531554 1.408326 11 H 5.112681 4.202411 2.795858 2.768720 2.164044 12 H 7.445346 6.576728 5.122430 4.676191 3.416103 13 H 8.481095 7.740145 6.311368 5.377221 3.910126 14 H 7.648086 7.099847 5.880475 4.625926 3.420406 15 H 5.389400 4.964510 4.003412 2.663536 2.155479 16 H 3.051200 2.689872 2.088705 1.089843 2.168792 17 C 1.467991 2.524105 3.878603 4.607565 6.049660 18 C 2.531513 3.066000 4.530375 5.378664 6.836386 19 C 3.800078 4.452015 5.916240 6.744623 8.207492 20 C 4.290692 5.241101 6.661526 7.401065 8.854183 21 C 3.767412 4.951520 6.248329 6.872940 8.275740 22 C 2.475243 3.749135 4.951403 5.534465 6.914336 23 H 2.663607 4.003367 4.964512 5.389936 6.663207 24 H 4.625978 5.880388 7.099806 7.648542 9.003982 25 H 5.377232 6.311270 7.740066 8.481215 9.936204 26 H 4.676158 5.122364 6.576647 7.445072 8.895100 27 H 2.768617 2.795830 4.202332 5.112139 6.529813 28 H 1.089842 2.088710 2.689875 3.051206 4.342639 29 H 2.110334 1.091209 2.174165 3.292359 4.594682 30 H 3.292299 2.174153 1.091213 2.110359 2.784915 6 7 8 9 10 6 C 0.000000 7 C 1.393719 0.000000 8 C 2.416391 1.395357 0.000000 9 C 2.781020 2.412415 1.398315 0.000000 10 C 2.411108 2.788888 2.421359 1.391525 0.000000 11 H 3.400999 3.874931 3.399827 2.143685 1.086255 12 H 3.867981 3.399024 2.157701 1.086992 2.147455 13 H 3.402905 2.158483 1.086597 2.160162 3.405586 14 H 2.151101 1.086888 2.156988 3.400686 3.875751 15 H 1.087719 2.151375 3.400052 3.868738 3.397585 16 H 2.627703 4.018866 4.833022 4.602157 3.459300 17 C 6.914107 8.275499 8.854111 8.207623 6.836590 18 C 7.720368 9.087824 9.654595 8.976239 7.592650 19 C 9.052531 10.430037 11.029232 10.360743 8.976249 20 C 9.647432 11.025836 11.663235 11.029346 9.654759 21 C 9.028161 10.380788 11.025916 10.430271 9.088153 22 C 7.688408 9.028083 9.647476 9.052781 7.720734 23 H 7.376996 8.665011 9.281637 8.733219 7.460089 24 H 9.702136 11.028946 11.691362 11.129748 9.819418 25 H 10.711661 12.093163 12.745925 12.115418 10.739960 26 H 9.745111 11.114240 11.700337 11.017278 9.638053 27 H 7.444456 8.784456 9.306542 8.605623 7.236787 28 H 5.168275 6.470082 7.032125 6.455808 5.154418 29 H 5.688655 6.947260 7.296499 6.490115 5.125532 30 H 4.152741 5.160095 5.163094 4.145766 2.801608 11 12 13 14 15 11 H 0.000000 12 H 2.459721 0.000000 13 H 4.294369 2.488617 0.000000 14 H 4.961785 4.301743 2.490270 0.000000 15 H 4.302504 4.955699 4.299046 2.472233 0.000000 16 H 3.827051 5.561894 5.898415 4.683989 2.353846 17 C 6.530265 8.895342 9.936116 9.003614 6.662805 18 C 7.236976 9.638151 10.739806 9.818993 7.459564 19 C 8.605776 11.017355 12.115309 11.129440 8.732857 20 C 9.306849 11.700505 12.745907 11.691204 9.281512 21 C 8.784970 11.114531 12.093203 11.028842 8.665001 22 C 7.445063 9.745446 10.711662 9.701922 7.376862 23 H 7.237633 9.428433 10.318009 9.313614 7.078959 24 H 9.537310 11.813370 12.741171 11.641191 9.313763 25 H 10.382058 12.782163 13.828666 12.741068 10.317950 26 H 9.245812 11.654263 12.782015 11.813020 9.427989 27 H 6.868471 9.245794 10.381785 9.536706 7.236839 28 H 4.990059 7.186877 8.091332 7.207571 5.008731 29 H 4.700461 7.077784 8.357412 7.809430 5.725146 30 H 2.196588 4.618692 6.178213 6.174902 4.636177 16 17 18 19 20 16 H 0.000000 17 C 4.342716 0.000000 18 C 5.154020 1.408328 0.000000 19 C 6.455603 2.435920 1.391529 0.000000 20 C 7.032381 2.823537 2.421366 1.398319 0.000000 21 C 6.470716 2.440797 2.788887 2.412409 1.395349 22 C 5.168908 1.406765 2.411106 2.781024 2.416401 23 H 5.009760 2.155476 3.397586 3.868744 3.400062 24 H 7.208472 3.420407 3.875751 3.400681 2.156980 25 H 8.091622 3.910133 3.405595 2.160168 1.086598 26 H 7.186428 3.416108 2.147461 1.086992 2.157701 27 H 4.989120 2.164025 1.086256 2.143711 3.399849 28 H 2.826541 2.168821 3.459239 4.602158 4.833124 29 H 3.547986 2.784825 2.801622 4.145655 5.162854 30 H 3.059895 4.594573 5.125613 6.490074 7.296244 21 22 23 24 25 21 C 0.000000 22 C 1.393734 0.000000 23 H 2.151392 1.087721 0.000000 24 H 1.086889 2.151114 2.472251 0.000000 25 H 2.158477 3.402916 4.299058 2.490260 0.000000 26 H 3.399015 3.867985 4.955704 4.301734 2.488618 27 H 3.874930 3.400983 4.302485 4.961785 4.294398 28 H 4.019053 2.627894 2.354151 4.684229 5.898526 29 H 5.159801 4.152494 4.635907 6.174561 6.177952 30 H 6.946868 5.688294 5.724660 7.808927 8.357130 26 27 28 29 30 26 H 0.000000 27 H 2.459763 0.000000 28 H 5.561857 3.826860 0.000000 29 H 4.618654 2.196884 3.059872 0.000000 30 H 7.077860 4.700799 3.547900 2.524012 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3328108 0.1490714 0.1462502 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.5119778043 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000010 -0.000005 -0.000013 Rot= 1.000000 0.000005 0.000003 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) = -618.107402912 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000709054 0.004556299 0.002664870 2 6 0.000055262 -0.009291706 -0.003034089 3 6 0.002609131 0.009287106 -0.001580502 4 6 -0.001957561 -0.004553505 0.001950151 5 6 -0.000001712 0.000000627 0.000000055 6 6 -0.000002816 -0.000000448 -0.000002221 7 6 0.000003846 -0.000002339 0.000002427 8 6 -0.000000822 0.000002684 0.000003472 9 6 -0.000000130 -0.000001096 -0.000002013 10 6 0.000000574 -0.000000353 -0.000002064 11 1 -0.000001196 0.000000249 -0.000000028 12 1 0.000000161 0.000000098 0.000000845 13 1 0.000000374 0.000000097 0.000000350 14 1 0.000000233 0.000000484 0.000000121 15 1 0.000000296 0.000000219 0.000000238 16 1 -0.000000096 -0.000000054 -0.000000567 17 6 0.000003513 0.000001929 -0.000002466 18 6 -0.000001171 -0.000000743 0.000001274 19 6 -0.000001415 -0.000000315 0.000000545 20 6 0.000002134 0.000003742 -0.000003303 21 6 0.000003551 -0.000002369 0.000004439 22 6 -0.000003145 -0.000001463 -0.000000520 23 1 0.000000316 -0.000000056 0.000000501 24 1 0.000000079 -0.000000175 -0.000000068 25 1 0.000000272 0.000000003 -0.000000423 26 1 0.000000647 -0.000000058 -0.000000475 27 1 -0.000001032 0.000000375 -0.000000801 28 1 -0.000000549 0.000000827 -0.000000458 29 1 0.000000633 0.000001128 0.000000687 30 1 -0.000000320 -0.000001184 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.009291706 RMS 0.001659432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005515214 RMS 0.000648251 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 26 out of 31 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= 4.00D-09 DEPred=-2.85D-09 R=-1.40D+00 Trust test=-1.40D+00 RLast= 2.32D-03 DXMaxT set to 7.20D-01 ITU= -1 0 1 1 0 Eigenvalues --- 0.00170 0.00192 0.01249 0.01590 0.01642 Eigenvalues --- 0.01754 0.01757 0.01763 0.01764 0.01915 Eigenvalues --- 0.02007 0.02109 0.02154 0.02224 0.02334 Eigenvalues --- 0.02424 0.02428 0.02508 0.02600 0.02653 Eigenvalues --- 0.02673 0.02705 0.02765 0.02839 0.03024 Eigenvalues --- 0.03226 0.11461 0.12007 0.12730 0.13087 Eigenvalues --- 0.13637 0.14114 0.14513 0.15589 0.15791 Eigenvalues --- 0.15830 0.15967 0.16000 0.16011 0.16055 Eigenvalues --- 0.16214 0.16751 0.19687 0.21032 0.21661 Eigenvalues --- 0.21977 0.22061 0.22269 0.22357 0.23321 Eigenvalues --- 0.23835 0.27127 0.32249 0.33013 0.33302 Eigenvalues --- 0.34439 0.34769 0.34787 0.34796 0.34810 Eigenvalues --- 0.34815 0.34817 0.34818 0.34824 0.34835 Eigenvalues --- 0.34892 0.34918 0.35156 0.35171 0.36118 Eigenvalues --- 0.37010 0.38342 0.38434 0.40199 0.40718 Eigenvalues --- 0.41821 0.42145 0.43033 0.44255 0.45669 Eigenvalues --- 0.49424 0.61081 0.641151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.21748306D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67309 0.21771 0.10267 0.00653 Iteration 1 RMS(Cart)= 0.00006659 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54750 0.00000 -0.00000 0.00000 0.00000 2.54750 R2 2.77410 -0.00000 -0.00001 0.00000 -0.00001 2.77409 R3 2.05950 -0.00000 -0.00000 0.00000 -0.00000 2.05950 R4 2.76912 -0.00000 -0.00000 0.00000 -0.00000 2.76911 R5 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R6 2.54750 0.00000 0.00001 -0.00001 0.00000 2.54750 R7 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R8 2.77409 -0.00000 -0.00000 0.00000 -0.00000 2.77409 R9 2.05950 -0.00000 -0.00000 0.00000 -0.00000 2.05950 R10 2.65841 0.00000 0.00002 -0.00002 -0.00000 2.65841 R11 2.66135 0.00000 -0.00001 0.00001 0.00000 2.66135 R12 2.63375 0.00000 -0.00001 0.00001 0.00001 2.63376 R13 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R14 2.63684 -0.00000 0.00001 -0.00002 -0.00001 2.63684 R15 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R16 2.64243 0.00000 -0.00001 0.00001 0.00001 2.64244 R17 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R18 2.62960 0.00000 0.00001 -0.00001 0.00000 2.62960 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05272 0.00000 0.00000 -0.00000 -0.00000 2.05272 R21 2.66135 -0.00000 0.00001 -0.00001 -0.00000 2.66135 R22 2.65840 0.00000 -0.00001 0.00001 0.00000 2.65840 R23 2.62961 -0.00000 -0.00001 0.00001 -0.00000 2.62961 R24 2.05273 -0.00000 -0.00000 0.00000 -0.00000 2.05273 R25 2.64244 -0.00000 0.00000 -0.00001 -0.00001 2.64243 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.63683 0.00000 -0.00000 0.00001 0.00001 2.63684 R28 2.05337 -0.00000 0.00000 -0.00000 -0.00000 2.05337 R29 2.63377 -0.00000 0.00001 -0.00001 -0.00001 2.63377 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 2.22191 -0.00000 0.00000 -0.00001 -0.00001 2.22190 A2 2.05109 0.00000 -0.00001 0.00001 0.00001 2.05109 A3 2.01015 -0.00000 0.00001 -0.00001 0.00000 2.01015 A4 2.17058 0.00010 0.00001 0.00000 0.00001 2.17059 A5 2.08439 0.00032 0.00003 -0.00003 -0.00000 2.08438 A6 2.02009 -0.00010 -0.00003 0.00002 -0.00001 2.02008 A7 2.17058 0.00009 0.00000 -0.00001 -0.00000 2.17058 A8 2.02007 -0.00010 -0.00001 0.00001 0.00000 2.02007 A9 2.08442 0.00032 0.00001 -0.00000 0.00001 2.08443 A10 2.22196 0.00000 -0.00000 0.00001 0.00001 2.22197 A11 2.05108 -0.00000 -0.00001 0.00000 -0.00001 2.05107 A12 2.01011 0.00000 0.00001 -0.00001 -0.00000 2.01011 A13 2.07424 0.00000 -0.00001 0.00001 -0.00000 2.07424 A14 2.15207 -0.00000 0.00001 -0.00001 0.00000 2.15208 A15 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05686 A16 2.11674 0.00000 0.00001 -0.00000 0.00000 2.11674 A17 2.07704 0.00000 -0.00001 0.00001 0.00000 2.07704 A18 2.08940 -0.00000 0.00000 -0.00001 -0.00000 2.08939 A19 2.09580 -0.00000 -0.00000 0.00000 -0.00000 2.09580 A20 2.09007 0.00000 0.00001 -0.00001 0.00000 2.09007 A21 2.09731 0.00000 -0.00000 0.00001 0.00000 2.09731 A22 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A23 2.10017 0.00000 -0.00000 0.00001 0.00000 2.10017 A24 2.09855 0.00000 0.00001 -0.00001 0.00000 2.09855 A25 2.10200 0.00000 0.00001 -0.00000 0.00000 2.10200 A26 2.09397 -0.00000 0.00000 -0.00001 -0.00001 2.09396 A27 2.08719 0.00000 -0.00001 0.00001 0.00000 2.08720 A28 2.11045 -0.00000 -0.00000 -0.00000 -0.00000 2.11045 A29 2.09061 -0.00000 0.00001 -0.00001 -0.00000 2.09060 A30 2.08204 0.00000 -0.00000 0.00001 0.00001 2.08205 A31 2.15201 0.00000 0.00000 0.00000 0.00001 2.15202 A32 2.07430 -0.00000 -0.00000 -0.00001 -0.00001 2.07430 A33 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 A34 2.11045 0.00000 -0.00000 0.00000 0.00000 2.11045 A35 2.09057 0.00000 -0.00000 0.00001 0.00001 2.09058 A36 2.08208 -0.00000 0.00001 -0.00001 -0.00001 2.08207 A37 2.10200 -0.00000 0.00000 -0.00001 -0.00000 2.10199 A38 2.08720 -0.00000 0.00000 -0.00000 -0.00000 2.08720 A39 2.09396 0.00000 -0.00000 0.00001 0.00000 2.09397 A40 2.08445 0.00000 -0.00000 0.00000 0.00000 2.08445 A41 2.09855 -0.00000 -0.00002 0.00002 -0.00000 2.09855 A42 2.10017 0.00000 0.00002 -0.00002 -0.00000 2.10017 A43 2.09581 -0.00000 -0.00000 0.00000 -0.00000 2.09581 A44 2.09731 0.00000 0.00002 -0.00002 -0.00000 2.09731 A45 2.09007 -0.00000 -0.00002 0.00002 0.00000 2.09007 A46 2.11673 -0.00000 0.00000 -0.00001 -0.00000 2.11673 A47 2.07704 0.00000 0.00001 -0.00001 -0.00000 2.07704 A48 2.08940 0.00000 -0.00001 0.00002 0.00000 2.08940 D1 -3.10928 -0.00139 -0.00001 0.00001 0.00000 -3.10928 D2 -0.11041 0.00139 0.00002 0.00001 0.00002 -0.11039 D3 0.02251 -0.00139 -0.00002 0.00001 -0.00001 0.02250 D4 3.02138 0.00139 0.00001 0.00001 0.00001 3.02139 D5 -0.17023 -0.00000 -0.00009 0.00001 -0.00009 -0.17031 D6 2.97060 -0.00000 -0.00009 0.00001 -0.00008 2.97052 D7 2.98097 -0.00000 -0.00009 0.00001 -0.00008 2.98090 D8 -0.16139 -0.00000 -0.00008 0.00001 -0.00007 -0.16146 D9 -1.04720 0.00552 0.00000 0.00000 0.00000 -1.04720 D10 2.23219 0.00280 -0.00002 -0.00001 -0.00004 2.23215 D11 2.23237 0.00280 -0.00003 0.00001 -0.00002 2.23236 D12 -0.77143 0.00008 -0.00005 -0.00001 -0.00006 -0.77148 D13 -3.10945 -0.00139 0.00000 -0.00002 -0.00002 -3.10947 D14 0.02251 -0.00139 0.00001 -0.00002 -0.00001 0.02251 D15 -0.11039 0.00139 0.00003 0.00000 0.00003 -0.11037 D16 3.02157 0.00139 0.00004 0.00000 0.00004 3.02160 D17 2.97186 0.00000 0.00012 0.00002 0.00014 2.97200 D18 -0.16904 0.00000 0.00012 0.00002 0.00014 -0.16889 D19 -0.16030 0.00000 0.00011 0.00002 0.00013 -0.16016 D20 2.98199 0.00000 0.00011 0.00002 0.00013 2.98213 D21 -3.12951 -0.00000 -0.00002 0.00000 -0.00001 -3.12953 D22 0.00680 -0.00000 -0.00001 -0.00000 -0.00001 0.00678 D23 0.01142 -0.00000 -0.00002 0.00000 -0.00001 0.01141 D24 -3.13546 -0.00000 -0.00001 -0.00000 -0.00001 -3.13547 D25 3.12843 0.00000 0.00001 0.00000 0.00001 3.12845 D26 -0.02734 -0.00000 0.00002 -0.00001 0.00001 -0.02733 D27 -0.01247 0.00000 0.00001 0.00000 0.00001 -0.01246 D28 3.11494 -0.00000 0.00002 -0.00001 0.00001 3.11496 D29 -0.00349 0.00000 0.00001 -0.00000 0.00001 -0.00348 D30 3.13925 -0.00000 -0.00001 -0.00000 -0.00001 3.13925 D31 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 D32 0.00298 -0.00000 -0.00001 0.00000 -0.00001 0.00297 D33 -0.00370 -0.00000 -0.00000 -0.00000 -0.00000 -0.00370 D34 -3.13901 -0.00000 -0.00001 0.00000 -0.00001 -3.13902 D35 3.13674 0.00000 0.00002 -0.00000 0.00001 3.13675 D36 0.00143 0.00000 0.00001 0.00000 0.00001 0.00143 D37 0.00263 0.00000 -0.00000 0.00000 0.00000 0.00263 D38 -3.13138 0.00000 -0.00000 0.00000 -0.00000 -3.13138 D39 3.13795 0.00000 0.00001 0.00000 0.00001 3.13795 D40 0.00394 0.00000 0.00000 0.00000 0.00001 0.00394 D41 0.00565 -0.00000 -0.00000 -0.00000 -0.00001 0.00564 D42 -3.12183 0.00000 -0.00001 0.00000 -0.00000 -3.12184 D43 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D44 0.01221 0.00000 -0.00001 0.00000 -0.00000 0.01220 D45 3.12829 -0.00000 -0.00001 0.00000 -0.00000 3.12829 D46 -0.02750 0.00000 -0.00001 0.00001 -0.00000 -0.02751 D47 -0.01254 -0.00000 -0.00001 0.00000 -0.00001 -0.01255 D48 3.11485 0.00000 -0.00001 0.00001 -0.00001 3.11484 D49 -3.12935 -0.00000 0.00001 -0.00001 0.00000 -3.12935 D50 0.00685 0.00000 0.00000 0.00000 0.00000 0.00686 D51 0.01152 0.00000 0.00001 -0.00001 0.00000 0.01152 D52 -3.13546 0.00000 0.00001 0.00000 0.00001 -3.13545 D53 0.00565 0.00000 0.00000 0.00000 0.00000 0.00566 D54 3.13965 0.00000 0.00001 -0.00000 0.00001 3.13966 D55 -3.12181 -0.00000 0.00001 -0.00000 0.00001 -3.12180 D56 0.01220 0.00000 0.00001 -0.00000 0.00001 0.01221 D57 0.00267 -0.00000 0.00000 -0.00000 -0.00000 0.00267 D58 3.13793 0.00000 0.00001 -0.00000 0.00000 3.13793 D59 -3.13130 -0.00000 -0.00001 -0.00000 -0.00001 -3.13131 D60 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D61 -0.00372 0.00000 -0.00000 0.00000 -0.00000 -0.00372 D62 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D63 -3.13897 -0.00000 -0.00001 0.00000 -0.00001 -3.13898 D64 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D65 -0.00354 0.00000 -0.00000 0.00000 -0.00000 -0.00354 D66 -3.13971 -0.00000 -0.00000 -0.00000 -0.00000 -3.13971 D67 3.13921 -0.00000 -0.00001 0.00001 -0.00000 3.13921 D68 0.00304 -0.00000 -0.00001 0.00000 -0.00001 0.00304 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.123427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3481 -DE/DX = 0.0 ! ! R2 R(1,17) 1.468 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4654 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0912 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3481 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0912 -DE/DX = 0.0 ! ! R8 R(4,5) 1.468 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4068 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4083 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3983 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4083 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4068 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3915 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0863 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3983 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3937 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.3061 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5186 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.1731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.3649 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.4265 -DE/DX = 0.0003 ! ! A6 A(3,2,29) 115.7427 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.3652 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.7414 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.4287 -DE/DX = 0.0003 ! ! A10 A(3,4,5) 127.3089 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5182 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.1708 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8454 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3048 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8498 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2801 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.0057 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7135 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0806 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7523 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1672 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4301 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3309 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.238 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4356 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9757 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5874 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.92 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.7829 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2922 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.301 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8489 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.85 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9199 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.7809 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2943 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4356 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5877 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9753 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4299 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2381 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.331 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0809 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1669 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7521 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2797 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.0058 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7138 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -178.1487 -DE/DX = -0.0014 ! ! D2 D(17,1,2,29) -6.3263 -DE/DX = 0.0014 ! ! D3 D(28,1,2,3) 1.2897 -DE/DX = -0.0014 ! ! D4 D(28,1,2,29) 173.1122 -DE/DX = 0.0014 ! ! D5 D(2,1,17,18) -9.7532 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 170.203 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 170.7971 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -9.2467 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -59.9999 -DE/DX = 0.0055 ! ! D10 D(1,2,3,30) 127.895 -DE/DX = 0.0028 ! ! D11 D(29,2,3,4) 127.9056 -DE/DX = 0.0028 ! ! D12 D(29,2,3,30) -44.1994 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -178.1584 -DE/DX = -0.0014 ! ! D14 D(2,3,4,16) 1.2899 -DE/DX = -0.0014 ! ! D15 D(30,3,4,5) -6.3252 -DE/DX = 0.0014 ! ! D16 D(30,3,4,16) 173.1231 -DE/DX = 0.0014 ! ! D17 D(3,4,5,6) 170.275 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -9.685 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -9.1843 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 170.8556 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.3079 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.3893 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.6544 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.6485 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.2461 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.5664 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.7143 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.4732 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.2 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.866 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.8951 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1709 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.2119 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.852 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7217 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0817 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1506 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.4148 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.791 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.2256 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.3236 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -178.8678 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.8907 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.6993 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.238 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.5758 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.7187 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.4676 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.2986 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.3927 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.66 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.6487 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.3239 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.889 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -178.8663 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.6988 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1532 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.7901 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.4102 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.2267 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.2133 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.72 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8499 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0834 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.2029 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.892 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8636 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04792058 RMS(Int)= 0.01233981 Iteration 2 RMS(Cart)= 0.00218111 RMS(Int)= 0.01231509 Iteration 3 RMS(Cart)= 0.00001947 RMS(Int)= 0.01231509 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.01231509 Iteration 1 RMS(Cart)= 0.02504428 RMS(Int)= 0.00626857 Iteration 2 RMS(Cart)= 0.01263053 RMS(Int)= 0.00700824 Iteration 3 RMS(Cart)= 0.00640429 RMS(Int)= 0.00785246 Iteration 4 RMS(Cart)= 0.00325554 RMS(Int)= 0.00836732 Iteration 5 RMS(Cart)= 0.00165697 RMS(Int)= 0.00864731 Iteration 6 RMS(Cart)= 0.00084386 RMS(Int)= 0.00879407 Iteration 7 RMS(Cart)= 0.00042990 RMS(Int)= 0.00886986 Iteration 8 RMS(Cart)= 0.00021904 RMS(Int)= 0.00890873 Iteration 9 RMS(Cart)= 0.00011161 RMS(Int)= 0.00892861 Iteration 10 RMS(Cart)= 0.00005688 RMS(Int)= 0.00893875 Iteration 11 RMS(Cart)= 0.00002898 RMS(Int)= 0.00894393 Iteration 12 RMS(Cart)= 0.00001477 RMS(Int)= 0.00894656 Iteration 13 RMS(Cart)= 0.00000753 RMS(Int)= 0.00894791 Iteration 14 RMS(Cart)= 0.00000384 RMS(Int)= 0.00894859 Iteration 15 RMS(Cart)= 0.00000195 RMS(Int)= 0.00894894 Iteration 16 RMS(Cart)= 0.00000100 RMS(Int)= 0.00894912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164063 -0.288694 0.061439 2 6 0 1.043011 0.077852 -0.414553 3 6 0 2.304782 -0.079489 0.314064 4 6 0 2.496492 0.289014 1.596795 5 6 0 3.721247 0.138773 2.392072 6 6 0 3.796651 0.768878 3.647911 7 6 0 4.940214 0.671758 4.438720 8 6 0 6.038664 -0.064350 3.992390 9 6 0 5.978392 -0.704570 2.750365 10 6 0 4.835585 -0.607927 1.962281 11 1 0 4.801819 -1.127942 1.008911 12 1 0 6.825346 -1.288192 2.398227 13 1 0 6.931384 -0.144752 4.606662 14 1 0 4.972390 1.170479 5.404164 15 1 0 2.944472 1.345675 4.000934 16 1 0 1.661896 0.760734 2.115608 17 6 0 -1.464980 -0.138456 -0.601967 18 6 0 -1.649380 0.607649 -1.782370 19 6 0 -2.903057 0.704212 -2.378525 20 6 0 -4.009138 0.064519 -1.809747 21 6 0 -3.847010 -0.670934 -0.634808 22 6 0 -2.590599 -0.767956 -0.039341 23 1 0 -2.470662 -1.344273 0.875540 24 1 0 -4.699466 -1.169204 -0.179958 25 1 0 -4.987299 0.144868 -2.276106 26 1 0 -3.021142 1.287383 -3.288423 27 1 0 -0.806586 1.127273 -2.229761 28 1 0 -0.196513 -0.758754 1.044405 29 1 0 1.126906 0.493909 -1.419875 30 1 0 3.132983 -0.497484 -0.260552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.490538 1.465505 0.000000 4 C 3.125639 2.490526 1.348312 0.000000 5 C 4.550847 3.879923 2.524307 1.468013 0.000000 6 C 5.446879 4.956174 3.749657 2.475430 1.407071 7 C 6.792400 6.252613 4.952035 3.767599 2.441049 8 C 7.346872 6.663176 5.241391 4.290772 2.823596 9 C 6.718112 5.914971 4.452157 3.800206 2.436043 10 C 5.358319 4.528051 3.066077 2.531687 1.408556 11 H 5.124649 4.196288 2.795936 2.769099 2.164564 12 H 7.437164 6.573675 5.122518 4.676414 3.416387 13 H 8.427641 7.741775 6.311584 5.377334 3.910214 14 H 7.553611 7.105724 5.881127 4.626349 3.420888 15 H 5.277667 4.971867 4.004161 2.664039 2.156022 16 H 2.941945 2.692780 2.089219 1.090062 2.168915 17 C 1.468014 2.524269 3.879910 4.550884 5.994837 18 C 2.531645 3.066036 4.527979 5.358035 6.818317 19 C 3.800181 4.452075 5.914881 6.717938 8.182892 20 C 4.290769 5.241274 6.663100 7.346982 8.798844 21 C 3.767621 4.951919 6.252577 6.792758 8.191223 22 C 2.475465 3.749573 4.956172 5.447258 6.824465 23 H 2.664096 4.004083 4.971901 5.278300 6.545153 24 H 4.626386 5.881005 7.105704 7.554142 8.901379 25 H 5.377332 6.311458 7.741690 8.427767 9.880824 26 H 4.676376 5.122444 6.573563 7.436826 8.890846 27 H 2.769006 2.795939 4.196181 5.124016 6.545208 28 H 1.090060 2.089232 2.692820 2.941977 4.239175 29 H 2.115031 1.091244 2.173183 3.319344 4.624680 30 H 3.319305 2.173180 1.091247 2.115051 2.790571 6 7 8 9 10 6 C 0.000000 7 C 1.393753 0.000000 8 C 2.416518 1.395585 0.000000 9 C 2.781481 2.413014 1.398621 0.000000 10 C 2.411706 2.789497 2.421615 1.391556 0.000000 11 H 3.401854 3.875778 3.400317 2.143882 1.086494 12 H 3.868623 3.399815 2.158243 1.087174 2.147547 13 H 3.403010 2.158623 1.086620 2.160422 3.405827 14 H 2.151295 1.087124 2.157509 3.401543 3.876597 15 H 1.087901 2.151466 3.400333 3.869380 3.398379 16 H 2.627773 4.018971 4.833132 4.602409 3.459630 17 C 6.824183 8.190939 8.798766 8.183056 6.818569 18 C 7.692411 9.062495 9.638747 8.969421 7.586488 19 C 9.011559 10.391958 11.006072 10.352311 8.969442 20 C 9.550523 10.931742 11.603436 11.006220 9.638957 21 C 8.879205 10.235175 10.931855 10.392260 9.062907 22 C 7.533567 8.879130 9.550606 9.011886 7.692873 23 H 7.171517 8.466505 9.152135 8.678174 7.423237 24 H 9.518021 10.846416 11.573099 11.082388 9.788841 25 H 10.613252 11.996750 12.685017 12.092698 10.724722 26 H 9.739809 11.111747 11.701175 11.019368 9.637959 27 H 7.474306 8.814865 9.326981 8.613550 7.240043 28 H 5.005723 6.320894 6.931828 6.406458 5.117349 29 H 5.734596 6.992573 7.330050 6.508777 5.138805 30 H 4.161755 5.168787 5.168955 4.147874 2.802148 11 12 13 14 15 11 H 0.000000 12 H 2.459784 0.000000 13 H 4.294824 2.489153 0.000000 14 H 4.962870 4.302809 2.490683 0.000000 15 H 4.303571 4.956522 4.299273 2.472286 0.000000 16 H 3.827661 5.562300 5.898538 4.684213 2.354062 17 C 6.545746 8.891151 9.880728 8.900935 6.544663 18 C 7.240269 9.638080 10.724521 9.788303 7.422585 19 C 8.613747 11.019477 12.092552 11.081982 8.677706 20 C 9.327366 11.701407 12.684996 11.572878 9.151944 21 C 8.815493 11.112133 11.996818 10.846280 8.466466 22 C 7.475043 9.740246 10.613288 9.517776 7.171350 23 H 7.276920 9.420058 10.186196 9.068155 6.806437 24 H 9.575465 11.810270 12.618950 11.410579 9.068311 25 H 10.403759 12.784429 13.766313 12.618788 10.186077 26 H 9.246600 11.658684 12.784215 11.809796 9.419484 27 H 6.857784 9.246574 10.403408 9.574719 7.275967 28 H 5.012074 7.170750 7.992096 7.031856 4.799529 29 H 4.694081 7.087031 8.391603 7.862124 5.780504 30 H 2.189527 4.618210 6.184014 6.185024 4.646831 16 17 18 19 20 16 H 0.000000 17 C 4.239235 0.000000 18 C 5.116857 1.408555 0.000000 19 C 6.406187 2.436045 1.391558 0.000000 20 C 6.932082 2.823592 2.421610 1.398617 0.000000 21 C 6.321591 2.441040 2.789489 2.413011 1.395585 22 C 5.006437 1.407066 2.411707 2.781491 2.416528 23 H 4.800715 2.156019 3.398380 3.869393 3.400349 24 H 7.032867 3.420881 3.876590 3.401539 2.157507 25 H 7.992386 3.910210 3.405825 2.160421 1.086621 26 H 7.170200 3.416388 2.147549 1.087174 2.158244 27 H 5.010987 2.164547 1.086494 2.143899 3.400323 28 H 2.628689 2.168944 3.459557 4.602402 4.833226 29 H 3.585673 2.790472 2.802160 4.147751 5.168687 30 H 3.064857 4.624579 5.138896 6.508738 7.329785 21 22 23 24 25 21 C 0.000000 22 C 1.393759 0.000000 23 H 2.151482 1.087904 0.000000 24 H 1.087125 2.151300 2.472305 0.000000 25 H 2.158622 3.403019 4.299288 2.490676 0.000000 26 H 3.399814 3.868633 4.956535 4.302806 2.489156 27 H 3.875770 3.401842 4.303555 4.962862 4.294837 28 H 4.019153 2.627971 2.354379 4.684454 5.898639 29 H 5.168465 4.161492 4.646541 6.184653 6.183725 30 H 6.992171 5.734237 5.780017 7.861613 8.391308 26 27 28 29 30 26 H 0.000000 27 H 2.459809 0.000000 28 H 5.562248 3.827460 0.000000 29 H 4.618157 2.189853 3.064845 0.000000 30 H 7.087102 4.694447 3.585627 2.520166 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2747073 0.1515048 0.1472075 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7482766005 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.002489 0.002522 -0.004307 Rot= 1.000000 -0.000235 -0.000000 0.000405 Ang= -0.05 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) = -618.109115149 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001224499 0.003380577 0.001447432 2 6 0.002198758 -0.001185965 0.000287771 3 6 -0.001348122 0.001182140 -0.001763270 4 6 -0.000642666 -0.003377324 0.001793215 5 6 -0.000333936 0.000357456 -0.000339405 6 6 0.000060242 -0.000005951 0.000025995 7 6 0.000006670 -0.000092756 0.000011761 8 6 -0.000072648 -0.000010193 -0.000090138 9 6 -0.000027718 0.000046670 0.000089612 10 6 0.000051218 -0.000068347 0.000027501 11 1 0.000032027 0.000149919 0.000157673 12 1 -0.000085199 0.000078395 0.000069702 13 1 -0.000007745 0.000005315 -0.000020785 14 1 0.000019498 -0.000085534 -0.000145066 15 1 0.000099305 -0.000045262 -0.000089872 16 1 0.000376422 0.000571976 -0.000290870 17 6 0.000463418 -0.000356972 0.000116479 18 6 -0.000049935 0.000065025 -0.000034170 19 6 -0.000061866 -0.000050616 0.000065240 20 6 0.000112901 0.000012304 0.000015899 21 6 -0.000010801 0.000092454 0.000007613 22 6 -0.000058184 0.000009081 -0.000035628 23 1 0.000026733 0.000047881 -0.000132640 24 1 0.000116641 0.000085121 -0.000090140 25 1 0.000022055 -0.000005367 -0.000003834 26 1 -0.000017824 -0.000078416 0.000108805 27 1 -0.000152605 -0.000147834 0.000051986 28 1 0.000064637 -0.000573751 -0.000469011 29 1 -0.000243393 -0.002474905 -0.000651683 30 1 0.000686613 0.002474881 -0.000120173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003380577 RMS 0.000803227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485864 RMS 0.000432697 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 27 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00170 0.00192 0.01252 0.01589 0.01641 Eigenvalues --- 0.01754 0.01757 0.01763 0.01764 0.01911 Eigenvalues --- 0.02002 0.02108 0.02153 0.02224 0.02334 Eigenvalues --- 0.02424 0.02427 0.02507 0.02602 0.02653 Eigenvalues --- 0.02672 0.02705 0.02765 0.02830 0.03025 Eigenvalues --- 0.03225 0.11482 0.12016 0.12756 0.13125 Eigenvalues --- 0.13640 0.14107 0.14526 0.15591 0.15792 Eigenvalues --- 0.15826 0.15967 0.16000 0.16011 0.16061 Eigenvalues --- 0.16211 0.16751 0.19691 0.21028 0.21662 Eigenvalues --- 0.21977 0.22061 0.22269 0.22353 0.23321 Eigenvalues --- 0.23835 0.27128 0.32249 0.33017 0.33302 Eigenvalues --- 0.34442 0.34769 0.34787 0.34796 0.34810 Eigenvalues --- 0.34815 0.34817 0.34818 0.34824 0.34834 Eigenvalues --- 0.34892 0.34918 0.35155 0.35171 0.36119 Eigenvalues --- 0.37015 0.38343 0.38436 0.40199 0.40717 Eigenvalues --- 0.41821 0.42145 0.43033 0.44255 0.45669 Eigenvalues --- 0.49424 0.61082 0.641141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.21198499D-04 EMin= 1.69592860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03157186 RMS(Int)= 0.00056420 Iteration 2 RMS(Cart)= 0.00201530 RMS(Int)= 0.00017145 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00017145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017145 Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00001829 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00001158 Iteration 4 RMS(Cart)= 0.00000472 RMS(Int)= 0.00001233 Iteration 5 RMS(Cart)= 0.00000240 RMS(Int)= 0.00001274 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001296 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54794 0.00038 0.00000 0.00371 0.00371 2.55166 R2 2.77414 -0.00041 0.00000 -0.00391 -0.00391 2.77023 R3 2.05992 -0.00018 0.00000 -0.00068 -0.00068 2.05924 R4 2.76940 -0.00149 0.00000 -0.01112 -0.01112 2.75828 R5 2.06215 -0.00036 0.00000 -0.00115 -0.00115 2.06100 R6 2.54794 0.00039 0.00000 0.00354 0.00354 2.55148 R7 2.06216 -0.00036 0.00000 -0.00114 -0.00114 2.06101 R8 2.77414 -0.00041 0.00000 -0.00335 -0.00335 2.77079 R9 2.05992 -0.00018 0.00000 -0.00057 -0.00057 2.05935 R10 2.65898 -0.00012 0.00000 0.00011 0.00011 2.65909 R11 2.66178 -0.00007 0.00000 0.00072 0.00072 2.66251 R12 2.63381 -0.00009 0.00000 0.00059 0.00059 2.63440 R13 2.05583 -0.00013 0.00000 -0.00040 -0.00040 2.05543 R14 2.63727 -0.00020 0.00000 -0.00099 -0.00099 2.63628 R15 2.05437 -0.00017 0.00000 -0.00041 -0.00041 2.05396 R16 2.64301 -0.00026 0.00000 0.00047 0.00047 2.64348 R17 2.05341 -0.00002 0.00000 0.00006 0.00006 2.05347 R18 2.62966 -0.00009 0.00000 -0.00013 -0.00013 2.62953 R19 2.05446 -0.00013 0.00000 -0.00041 -0.00041 2.05405 R20 2.05318 -0.00021 0.00000 -0.00059 -0.00059 2.05258 R21 2.66178 -0.00006 0.00000 0.00002 0.00002 2.66180 R22 2.65897 -0.00012 0.00000 0.00077 0.00077 2.65974 R23 2.62966 -0.00009 0.00000 -0.00042 -0.00042 2.62924 R24 2.05318 -0.00021 0.00000 -0.00062 -0.00062 2.05256 R25 2.64300 -0.00025 0.00000 -0.00126 -0.00126 2.64175 R26 2.05446 -0.00013 0.00000 -0.00032 -0.00032 2.05414 R27 2.63727 -0.00020 0.00000 0.00096 0.00096 2.63824 R28 2.05342 -0.00002 0.00000 -0.00009 -0.00009 2.05333 R29 2.63382 -0.00009 0.00000 -0.00144 -0.00144 2.63238 R30 2.05437 -0.00017 0.00000 -0.00044 -0.00044 2.05392 R31 2.05584 -0.00013 0.00000 -0.00024 -0.00024 2.05560 A1 2.22180 0.00015 0.00000 -0.00083 -0.00084 2.22096 A2 2.05130 -0.00006 0.00000 0.00064 0.00063 2.05193 A3 2.01004 -0.00010 0.00000 0.00012 0.00011 2.01015 A4 2.17254 -0.00005 0.00000 0.00420 0.00335 2.17590 A5 2.09175 -0.00046 0.00000 -0.00779 -0.00863 2.08312 A6 2.01836 0.00052 0.00000 0.00126 0.00039 2.01875 A7 2.17253 -0.00005 0.00000 0.00249 0.00168 2.17421 A8 2.01836 0.00051 0.00000 0.00209 0.00127 2.01963 A9 2.09178 -0.00046 0.00000 -0.00684 -0.00763 2.08415 A10 2.22187 0.00015 0.00000 0.00043 0.00042 2.22229 A11 2.05128 -0.00005 0.00000 -0.00059 -0.00060 2.05068 A12 2.01000 -0.00010 0.00000 0.00010 0.00009 2.01009 A13 2.07418 -0.00001 0.00000 0.00073 0.00073 2.07491 A14 2.15194 0.00014 0.00000 0.00014 0.00014 2.15208 A15 2.05707 -0.00013 0.00000 -0.00088 -0.00088 2.05619 A16 2.11668 0.00004 0.00000 0.00057 0.00057 2.11726 A17 2.07724 -0.00006 0.00000 -0.00019 -0.00019 2.07705 A18 2.08925 0.00002 0.00000 -0.00038 -0.00039 2.08886 A19 2.09566 0.00004 0.00000 0.00015 0.00015 2.09581 A20 2.09002 0.00001 0.00000 -0.00002 -0.00002 2.08999 A21 2.09751 -0.00005 0.00000 -0.00013 -0.00013 2.09738 A22 2.08464 -0.00004 0.00000 -0.00043 -0.00043 2.08421 A23 2.10003 0.00003 0.00000 0.00042 0.00042 2.10045 A24 2.09849 0.00001 0.00000 0.00001 0.00001 2.09850 A25 2.10194 0.00004 0.00000 0.00048 0.00048 2.10243 A26 2.09416 -0.00005 0.00000 -0.00105 -0.00105 2.09311 A27 2.08705 0.00001 0.00000 0.00057 0.00057 2.08762 A28 2.11031 0.00005 0.00000 0.00010 0.00010 2.11040 A29 2.09080 -0.00002 0.00000 -0.00100 -0.00100 2.08979 A30 2.08200 -0.00003 0.00000 0.00089 0.00089 2.08289 A31 2.15188 0.00014 0.00000 0.00128 0.00128 2.15316 A32 2.07423 -0.00001 0.00000 -0.00079 -0.00079 2.07344 A33 2.05708 -0.00013 0.00000 -0.00049 -0.00049 2.05658 A34 2.11031 0.00005 0.00000 0.00050 0.00050 2.11081 A35 2.09077 -0.00002 0.00000 0.00034 0.00034 2.09111 A36 2.08202 -0.00003 0.00000 -0.00084 -0.00084 2.08118 A37 2.10194 0.00004 0.00000 -0.00015 -0.00015 2.10179 A38 2.08705 0.00001 0.00000 -0.00014 -0.00014 2.08691 A39 2.09417 -0.00005 0.00000 0.00029 0.00029 2.09446 A40 2.08464 -0.00004 0.00000 -0.00000 -0.00000 2.08464 A41 2.09849 0.00001 0.00000 0.00008 0.00008 2.09858 A42 2.10003 0.00003 0.00000 -0.00008 -0.00008 2.09995 A43 2.09566 0.00004 0.00000 0.00025 0.00025 2.09591 A44 2.09750 -0.00005 0.00000 -0.00047 -0.00047 2.09703 A45 2.09002 0.00001 0.00000 0.00023 0.00023 2.09025 A46 2.11667 0.00005 0.00000 -0.00011 -0.00011 2.11656 A47 2.07724 -0.00006 0.00000 -0.00066 -0.00066 2.07658 A48 2.08926 0.00001 0.00000 0.00077 0.00077 2.09003 D1 3.12080 -0.00005 0.00000 0.03291 0.03276 -3.12963 D2 -0.05727 0.00014 0.00000 -0.04766 -0.04750 -0.10477 D3 -0.03061 -0.00050 0.00000 0.02334 0.02319 -0.00742 D4 3.07451 -0.00031 0.00000 -0.05723 -0.05707 3.01744 D5 -0.17031 -0.00019 0.00000 -0.00725 -0.00725 -0.17756 D6 2.97052 -0.00016 0.00000 -0.00671 -0.00671 2.96381 D7 2.98090 0.00025 0.00000 0.00212 0.00212 2.98302 D8 -0.16145 0.00028 0.00000 0.00266 0.00266 -0.15879 D9 -0.83776 0.00249 0.00000 0.00000 0.00000 -0.83776 D10 2.33872 0.00232 0.00000 0.07553 0.07560 2.41432 D11 2.33892 0.00232 0.00000 0.07769 0.07777 2.41669 D12 -0.76779 0.00215 0.00000 0.15322 0.15338 -0.61441 D13 3.12061 -0.00005 0.00000 0.02978 0.02963 -3.13295 D14 -0.03061 -0.00050 0.00000 0.02107 0.02092 -0.00969 D15 -0.05724 0.00014 0.00000 -0.04855 -0.04840 -0.10564 D16 3.07473 -0.00031 0.00000 -0.05726 -0.05711 3.01762 D17 2.97201 -0.00017 0.00000 -0.00155 -0.00155 2.97046 D18 -0.16889 -0.00020 0.00000 -0.00232 -0.00232 -0.17121 D19 -0.16016 0.00027 0.00000 0.00699 0.00699 -0.15317 D20 2.98213 0.00024 0.00000 0.00622 0.00622 2.98835 D21 -3.12952 -0.00006 0.00000 -0.00135 -0.00135 -3.13087 D22 0.00678 -0.00004 0.00000 -0.00174 -0.00174 0.00504 D23 0.01141 -0.00003 0.00000 -0.00063 -0.00063 0.01078 D24 -3.13547 -0.00001 0.00000 -0.00102 -0.00102 -3.13648 D25 3.12844 0.00004 0.00000 0.00047 0.00047 3.12892 D26 -0.02733 0.00006 0.00000 -0.00080 -0.00080 -0.02813 D27 -0.01246 0.00001 0.00000 -0.00029 -0.00029 -0.01274 D28 3.11495 0.00003 0.00000 -0.00156 -0.00156 3.11339 D29 -0.00348 0.00003 0.00000 0.00116 0.00116 -0.00232 D30 3.13925 0.00001 0.00000 -0.00096 -0.00096 3.13828 D31 -3.13975 0.00001 0.00000 0.00156 0.00156 -3.13820 D32 0.00297 -0.00000 0.00000 -0.00057 -0.00057 0.00240 D33 -0.00370 -0.00001 0.00000 -0.00078 -0.00078 -0.00448 D34 -3.13902 -0.00002 0.00000 -0.00092 -0.00092 -3.13994 D35 3.13675 0.00001 0.00000 0.00136 0.00136 3.13811 D36 0.00143 -0.00000 0.00000 0.00121 0.00121 0.00265 D37 0.00263 -0.00001 0.00000 -0.00013 -0.00013 0.00250 D38 -3.13138 -0.00001 0.00000 0.00093 0.00093 -3.13045 D39 3.13795 0.00000 0.00000 0.00002 0.00002 3.13797 D40 0.00394 0.00000 0.00000 0.00108 0.00108 0.00503 D41 0.00564 0.00001 0.00000 0.00067 0.00067 0.00631 D42 -3.12184 -0.00001 0.00000 0.00195 0.00195 -3.11989 D43 3.13968 0.00001 0.00000 -0.00040 -0.00040 3.13928 D44 0.01220 -0.00001 0.00000 0.00089 0.00089 0.01309 D45 3.12829 0.00004 0.00000 -0.00027 -0.00027 3.12802 D46 -0.02751 0.00006 0.00000 0.00010 0.00010 -0.02741 D47 -0.01255 0.00001 0.00000 -0.00081 -0.00081 -0.01336 D48 3.11484 0.00003 0.00000 -0.00044 -0.00044 3.11440 D49 -3.12935 -0.00005 0.00000 -0.00054 -0.00054 -3.12989 D50 0.00686 -0.00004 0.00000 -0.00020 -0.00020 0.00666 D51 0.01152 -0.00003 0.00000 -0.00003 -0.00003 0.01149 D52 -3.13545 -0.00001 0.00000 0.00031 0.00031 -3.13514 D53 0.00566 0.00001 0.00000 0.00119 0.00119 0.00685 D54 3.13966 0.00001 0.00000 0.00146 0.00146 3.14112 D55 -3.12180 -0.00001 0.00000 0.00082 0.00082 -3.12098 D56 0.01221 -0.00001 0.00000 0.00108 0.00108 0.01329 D57 0.00267 -0.00001 0.00000 -0.00072 -0.00072 0.00195 D58 3.13793 0.00000 0.00000 0.00009 0.00009 3.13802 D59 -3.13130 -0.00001 0.00000 -0.00098 -0.00098 -3.13229 D60 0.00396 0.00000 0.00000 -0.00017 -0.00017 0.00378 D61 -0.00372 -0.00001 0.00000 -0.00011 -0.00011 -0.00383 D62 3.13671 0.00001 0.00000 0.00048 0.00048 3.13718 D63 -3.13898 -0.00002 0.00000 -0.00092 -0.00092 -3.13990 D64 0.00145 0.00000 0.00000 -0.00033 -0.00033 0.00112 D65 -0.00354 0.00003 0.00000 0.00048 0.00048 -0.00306 D66 -3.13971 0.00002 0.00000 0.00014 0.00014 -3.13957 D67 3.13921 0.00001 0.00000 -0.00010 -0.00010 3.13911 D68 0.00304 -0.00000 0.00000 -0.00044 -0.00044 0.00260 Item Value Threshold Converged? Maximum Force 0.002100 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.105641 0.001800 NO RMS Displacement 0.030302 0.001200 NO Predicted change in Energy=-3.805554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183494 -0.264488 0.085285 2 6 0 1.031333 0.088488 -0.386790 3 6 0 2.286760 -0.088927 0.336338 4 6 0 2.487118 0.268790 1.622768 5 6 0 3.720699 0.128495 2.402805 6 6 0 3.801446 0.747243 3.664011 7 6 0 4.954325 0.657301 4.442594 8 6 0 6.057741 -0.058809 3.977994 9 6 0 5.992943 -0.687464 2.730026 10 6 0 4.840902 -0.599101 1.954639 11 1 0 4.802987 -1.111184 0.997497 12 1 0 6.844037 -1.256259 2.364528 13 1 0 6.958024 -0.133003 4.581975 14 1 0 4.990139 1.147814 5.411864 15 1 0 2.946069 1.309899 4.031185 16 1 0 1.653722 0.729750 2.152436 17 6 0 -1.474521 -0.125721 -0.595141 18 6 0 -1.646562 0.600609 -1.789671 19 6 0 -2.893147 0.686130 -2.401656 20 6 0 -4.004847 0.056151 -1.834630 21 6 0 -3.855559 -0.659545 -0.645273 22 6 0 -2.606570 -0.746399 -0.034599 23 1 0 -2.496109 -1.307047 0.890995 24 1 0 -4.712959 -1.150375 -0.192194 25 1 0 -4.977660 0.127661 -2.313342 26 1 0 -3.000736 1.253019 -3.322871 27 1 0 -0.799795 1.113541 -2.236485 28 1 0 -0.227334 -0.720234 1.074135 29 1 0 1.124185 0.438006 -1.415722 30 1 0 3.129201 -0.444342 -0.258198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350278 0.000000 3 C 2.489178 1.459620 0.000000 4 C 3.127364 2.488000 1.350188 0.000000 5 C 4.557198 3.875066 2.524626 1.466241 0.000000 6 C 5.450745 4.951411 3.750581 2.474479 1.407128 7 C 6.799487 6.247909 4.953190 3.766891 2.441763 8 C 7.358566 6.658664 5.242409 4.289960 2.824547 9 C 6.732157 5.910518 4.452390 3.798849 2.436381 10 C 5.371313 4.524145 3.066401 2.530548 1.408937 11 H 5.139457 4.192951 2.795270 2.767407 2.164034 12 H 7.454177 6.570055 5.122986 4.675332 3.416760 13 H 8.440308 7.737142 6.312534 5.376556 3.911194 14 H 7.558672 7.100614 5.882070 4.625478 3.421246 15 H 5.276645 4.967551 4.005408 2.663647 2.155781 16 H 2.938874 2.691887 2.090258 1.089762 2.167161 17 C 1.465942 2.523608 3.875080 4.557340 6.003550 18 C 2.530696 3.066180 4.523980 5.370489 6.826949 19 C 3.798786 4.451786 5.910056 6.731821 8.193702 20 C 4.288546 5.240267 6.657212 7.358290 8.811649 21 C 3.764817 4.950563 6.246379 6.799659 8.204357 22 C 2.473440 3.749054 4.951216 5.451892 6.836718 23 H 2.661632 4.002886 4.966618 5.277433 6.557061 24 H 4.623619 5.879587 7.099443 7.559711 8.916060 25 H 5.375056 6.310399 7.735601 8.440130 9.894620 26 H 4.674956 5.121941 6.568733 7.452825 8.900877 27 H 2.769370 2.797344 4.194303 5.139187 6.551961 28 H 1.089701 2.091070 2.695099 2.940649 4.251196 29 H 2.111053 1.090635 2.167708 3.334463 4.628048 30 H 3.335307 2.168293 1.090642 2.111602 2.785489 6 7 8 9 10 6 C 0.000000 7 C 1.394063 0.000000 8 C 2.416438 1.395059 0.000000 9 C 2.780894 2.412469 1.398867 0.000000 10 C 2.411445 2.789503 2.422101 1.391485 0.000000 11 H 3.401049 3.875453 3.400774 2.144107 1.086180 12 H 3.867821 3.398688 2.157643 1.086958 2.147653 13 H 3.403158 2.158429 1.086651 2.160677 3.406222 14 H 2.151381 1.086909 2.156779 3.400899 3.876389 15 H 1.087689 2.151334 3.399808 3.868581 3.398046 16 H 2.626382 4.017967 4.832170 4.601190 3.458770 17 C 6.836539 8.204996 8.812094 8.193614 6.827155 18 C 7.710054 9.078329 9.646609 8.969327 7.585931 19 C 9.034026 10.412848 11.016953 10.352947 8.969094 20 C 9.573446 10.955898 11.621338 11.015664 9.645476 21 C 8.898241 10.258388 10.954861 10.410880 9.076984 22 C 7.548069 8.898470 9.573085 9.033175 7.709968 23 H 7.181150 8.484190 9.179106 8.708038 7.447433 24 H 9.537629 10.872228 11.601291 11.107205 9.807603 25 H 10.638860 12.023624 12.704163 12.101824 10.730705 26 H 9.764323 11.132849 11.708096 11.013142 9.631914 27 H 7.491425 8.827693 9.328448 8.605297 7.232989 28 H 5.009193 6.331960 6.955001 6.436994 5.145579 29 H 5.750395 7.002709 7.326593 6.492974 5.123370 30 H 4.153975 5.161602 5.164330 4.146036 2.801878 11 12 13 14 15 11 H 0.000000 12 H 2.460834 0.000000 13 H 4.295290 2.488327 0.000000 14 H 4.962332 4.301484 2.490337 0.000000 15 H 4.302680 4.955509 4.298968 2.471997 0.000000 16 H 3.826329 5.561348 5.897680 4.682983 2.352962 17 C 6.550934 8.901470 9.894969 8.916156 6.557858 18 C 7.231543 9.633047 10.731960 9.808534 7.448336 19 C 8.603200 11.013725 12.103209 11.109025 8.710165 20 C 9.325318 11.706991 12.704061 11.602292 9.181226 21 C 8.824573 11.130873 12.022269 10.872066 8.485877 22 C 7.489981 9.763695 10.638161 9.537399 7.182670 23 H 7.302500 9.455802 10.216768 9.083419 6.806357 24 H 9.590106 11.836900 12.650676 11.438412 9.085736 25 H 10.399878 12.788676 13.786730 12.652136 10.219403 26 H 9.227845 11.643133 12.790018 11.838951 9.457794 27 H 6.840995 9.231113 10.403319 9.592797 7.304364 28 H 5.046072 7.208101 8.017429 7.037579 4.789162 29 H 4.664461 7.062403 8.386424 7.878157 5.809325 30 H 2.196135 4.619297 6.179329 6.176379 4.637855 16 17 18 19 20 16 H 0.000000 17 C 4.250519 0.000000 18 C 5.142835 1.408565 0.000000 19 C 6.435501 2.436206 1.391335 0.000000 20 C 6.954843 2.823466 2.420737 1.397952 0.000000 21 C 6.333205 2.440660 2.788782 2.412874 1.396094 22 C 5.011210 1.407473 2.411705 2.781587 2.416481 23 H 4.791750 2.155869 3.398066 3.869361 3.400535 24 H 7.040369 3.420492 3.875651 3.400911 2.157481 25 H 8.017538 3.910039 3.405015 2.159834 1.086575 26 H 7.205329 3.416251 2.147121 1.087002 2.157682 27 H 5.042784 2.164495 1.086166 2.142915 3.398812 28 H 2.608363 2.166888 3.458354 4.600602 4.830455 29 H 3.619016 2.782879 2.800592 4.143982 5.160259 30 H 3.060504 4.627019 5.123011 6.491614 7.323269 21 22 23 24 25 21 C 0.000000 22 C 1.392997 0.000000 23 H 2.151159 1.087775 0.000000 24 H 1.086890 2.150561 2.472301 0.000000 25 H 2.158995 3.402752 4.299333 2.490525 0.000000 26 H 3.399728 3.868562 4.956335 4.302226 2.488736 27 H 3.874724 3.401781 4.303239 4.961583 4.293300 28 H 4.015478 2.625022 2.350581 4.680753 5.895721 29 H 5.157137 4.150764 4.633863 6.171890 6.175318 30 H 6.998786 5.748069 5.805946 7.874155 8.382840 26 27 28 29 30 26 H 0.000000 27 H 2.458420 0.000000 28 H 5.560499 3.827616 0.000000 29 H 4.616973 2.198112 3.060639 0.000000 30 H 7.060409 4.666650 3.621816 2.477597 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3017466 0.1511684 0.1467365 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6874874861 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001593 0.001447 0.002954 Rot= 1.000000 -0.000216 -0.000008 0.000125 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.109468639 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022325 0.003712757 0.001440684 2 6 -0.000161124 -0.007349029 -0.002203830 3 6 0.001825680 0.007279555 -0.000759352 4 6 -0.001154309 -0.003555094 0.001151062 5 6 0.000080112 -0.000017592 -0.000029196 6 6 0.000263095 0.000044387 0.000286558 7 6 -0.000420467 0.000245959 -0.000209053 8 6 0.000116402 -0.000244526 -0.000376265 9 6 -0.000055594 0.000069384 0.000186800 10 6 0.000031710 -0.000024476 0.000209209 11 1 0.000105618 -0.000001776 -0.000021080 12 1 -0.000006260 -0.000004297 -0.000078094 13 1 -0.000041690 -0.000016802 -0.000028283 14 1 -0.000040875 -0.000045655 0.000005412 15 1 -0.000041253 -0.000017950 -0.000007503 16 1 -0.000002482 0.000004962 0.000103102 17 6 -0.000167353 -0.000100418 0.000219625 18 6 0.000150591 0.000047033 -0.000100127 19 6 0.000094004 0.000014919 -0.000045183 20 6 -0.000232030 -0.000355961 0.000341748 21 6 -0.000358109 0.000197614 -0.000447124 22 6 0.000236981 0.000116965 0.000027495 23 1 -0.000032888 0.000002345 -0.000054505 24 1 -0.000011447 0.000014154 -0.000008441 25 1 -0.000024567 0.000007629 0.000023147 26 1 -0.000044354 0.000020762 0.000033669 27 1 0.000103205 -0.000006254 0.000070681 28 1 -0.000002398 -0.000053580 0.000062317 29 1 -0.000167681 0.000003783 0.000056451 30 1 -0.000020193 0.000011201 0.000150076 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349029 RMS 0.001285323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004081448 RMS 0.000490787 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 27 out of 31 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= -3.53D-04 DEPred=-3.81D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.2105D+00 6.7031D-01 Trust test= 9.29D-01 RLast= 2.23D-01 DXMaxT set to 7.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00192 0.01341 0.01591 0.01641 Eigenvalues --- 0.01754 0.01757 0.01763 0.01764 0.01912 Eigenvalues --- 0.02006 0.02107 0.02154 0.02224 0.02334 Eigenvalues --- 0.02425 0.02432 0.02507 0.02600 0.02653 Eigenvalues --- 0.02677 0.02704 0.02766 0.02835 0.03024 Eigenvalues --- 0.03225 0.11469 0.12008 0.12754 0.13100 Eigenvalues --- 0.13615 0.14116 0.14515 0.15597 0.15792 Eigenvalues --- 0.15830 0.15967 0.16000 0.16011 0.16057 Eigenvalues --- 0.16214 0.16760 0.19686 0.21038 0.21662 Eigenvalues --- 0.21977 0.22062 0.22269 0.22350 0.23321 Eigenvalues --- 0.23833 0.27130 0.32274 0.33033 0.33302 Eigenvalues --- 0.34457 0.34765 0.34788 0.34796 0.34810 Eigenvalues --- 0.34815 0.34817 0.34818 0.34825 0.34834 Eigenvalues --- 0.34884 0.34916 0.35156 0.35178 0.36123 Eigenvalues --- 0.37118 0.38343 0.38435 0.40202 0.40715 Eigenvalues --- 0.41825 0.42136 0.43035 0.44256 0.45801 Eigenvalues --- 0.49400 0.61081 0.641151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.64400022D-06 EMin= 1.69533666D-03 Quartic linear search produced a step of -0.02666. Iteration 1 RMS(Cart)= 0.00298452 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55166 -0.00012 -0.00010 -0.00009 -0.00019 2.55147 R2 2.77023 0.00022 0.00010 0.00045 0.00055 2.77078 R3 2.05924 0.00008 0.00002 0.00020 0.00022 2.05945 R4 2.75828 0.00039 0.00030 0.00073 0.00102 2.75931 R5 2.06100 -0.00007 0.00003 -0.00034 -0.00031 2.06069 R6 2.55148 0.00002 -0.00009 0.00008 -0.00002 2.55147 R7 2.06101 -0.00010 0.00003 -0.00037 -0.00034 2.06068 R8 2.77079 -0.00004 0.00009 -0.00005 0.00004 2.77083 R9 2.05935 0.00005 0.00002 0.00013 0.00015 2.05950 R10 2.65909 -0.00000 -0.00000 0.00017 0.00016 2.65925 R11 2.66251 0.00000 -0.00002 -0.00009 -0.00011 2.66239 R12 2.63440 -0.00040 -0.00002 -0.00088 -0.00089 2.63351 R13 2.05543 0.00002 0.00001 0.00005 0.00006 2.05550 R14 2.63628 0.00027 0.00003 0.00068 0.00071 2.63699 R15 2.05396 -0.00002 0.00001 -0.00004 -0.00003 2.05393 R16 2.64348 -0.00031 -0.00001 -0.00078 -0.00080 2.64268 R17 2.05347 -0.00005 -0.00000 -0.00012 -0.00012 2.05335 R18 2.62953 -0.00025 0.00000 -0.00037 -0.00037 2.62916 R19 2.05405 0.00002 0.00001 0.00006 0.00007 2.05412 R20 2.05258 0.00002 0.00002 0.00004 0.00005 2.05264 R21 2.66180 0.00001 -0.00000 0.00016 0.00016 2.66196 R22 2.65974 0.00003 -0.00002 -0.00008 -0.00010 2.65964 R23 2.62924 0.00020 0.00001 0.00031 0.00032 2.62956 R24 2.05256 0.00005 0.00002 0.00010 0.00012 2.05267 R25 2.64175 0.00027 0.00003 0.00061 0.00065 2.64239 R26 2.05414 -0.00001 0.00001 -0.00003 -0.00002 2.05411 R27 2.63824 -0.00043 -0.00003 -0.00101 -0.00103 2.63720 R28 2.05333 0.00001 0.00000 0.00003 0.00004 2.05336 R29 2.63238 0.00036 0.00004 0.00080 0.00084 2.63322 R30 2.05392 -0.00000 0.00001 -0.00002 -0.00001 2.05392 R31 2.05560 -0.00005 0.00001 -0.00013 -0.00012 2.05548 A1 2.22096 0.00004 0.00002 0.00038 0.00040 2.22136 A2 2.05193 -0.00002 -0.00002 -0.00011 -0.00013 2.05180 A3 2.01015 -0.00002 -0.00000 -0.00026 -0.00026 2.00989 A4 2.17590 -0.00009 -0.00009 -0.00129 -0.00136 2.17454 A5 2.08312 0.00010 0.00023 -0.00053 -0.00028 2.08284 A6 2.01875 0.00018 -0.00001 0.00189 0.00191 2.02065 A7 2.17421 0.00019 -0.00004 0.00074 0.00072 2.17493 A8 2.01963 -0.00001 -0.00003 0.00037 0.00036 2.01999 A9 2.08415 0.00001 0.00020 -0.00127 -0.00104 2.08311 A10 2.22229 -0.00013 -0.00001 -0.00091 -0.00093 2.22136 A11 2.05068 0.00015 0.00002 0.00095 0.00097 2.05165 A12 2.01009 -0.00002 -0.00000 -0.00005 -0.00005 2.01004 A13 2.07491 -0.00004 -0.00002 -0.00007 -0.00009 2.07482 A14 2.15208 -0.00000 -0.00000 -0.00005 -0.00006 2.15203 A15 2.05619 0.00005 0.00002 0.00013 0.00015 2.05634 A16 2.11726 -0.00010 -0.00002 -0.00033 -0.00034 2.11692 A17 2.07705 0.00002 0.00001 -0.00006 -0.00006 2.07699 A18 2.08886 0.00008 0.00001 0.00039 0.00040 2.08926 A19 2.09581 0.00001 -0.00000 0.00007 0.00007 2.09588 A20 2.08999 -0.00003 0.00000 -0.00013 -0.00013 2.08986 A21 2.09738 0.00002 0.00000 0.00006 0.00006 2.09744 A22 2.08421 0.00006 0.00001 0.00021 0.00022 2.08444 A23 2.10045 -0.00002 -0.00001 -0.00011 -0.00012 2.10033 A24 2.09850 -0.00004 -0.00000 -0.00010 -0.00010 2.09840 A25 2.10243 -0.00007 -0.00001 -0.00027 -0.00028 2.10215 A26 2.09311 0.00011 0.00003 0.00064 0.00067 2.09377 A27 2.08762 -0.00004 -0.00002 -0.00037 -0.00038 2.08724 A28 2.11040 0.00004 -0.00000 0.00018 0.00017 2.11058 A29 2.08979 0.00008 0.00003 0.00051 0.00053 2.09033 A30 2.08289 -0.00012 -0.00002 -0.00067 -0.00070 2.08219 A31 2.15316 -0.00019 -0.00003 -0.00054 -0.00058 2.15259 A32 2.07344 0.00030 0.00002 0.00093 0.00095 2.07439 A33 2.05658 -0.00010 0.00001 -0.00039 -0.00038 2.05620 A34 2.11081 -0.00006 -0.00001 -0.00020 -0.00021 2.11059 A35 2.09111 -0.00009 -0.00001 -0.00050 -0.00051 2.09061 A36 2.08118 0.00015 0.00002 0.00069 0.00071 2.08190 A37 2.10179 0.00010 0.00000 0.00045 0.00045 2.10224 A38 2.08691 -0.00001 0.00000 0.00001 0.00001 2.08692 A39 2.09446 -0.00009 -0.00001 -0.00046 -0.00047 2.09399 A40 2.08464 -0.00006 0.00000 -0.00030 -0.00030 2.08434 A41 2.09858 0.00005 -0.00000 0.00012 0.00011 2.09869 A42 2.09995 0.00001 0.00000 0.00018 0.00018 2.10014 A43 2.09591 0.00000 -0.00001 -0.00004 -0.00005 2.09586 A44 2.09703 -0.00002 0.00001 0.00010 0.00011 2.09714 A45 2.09025 0.00002 -0.00001 -0.00005 -0.00006 2.09018 A46 2.11656 0.00012 0.00000 0.00048 0.00049 2.11705 A47 2.07658 -0.00003 0.00002 0.00007 0.00009 2.07667 A48 2.09003 -0.00009 -0.00002 -0.00056 -0.00058 2.08945 D1 -3.12963 -0.00110 -0.00087 -0.00183 -0.00270 -3.13233 D2 -0.10477 0.00102 0.00127 -0.00092 0.00035 -0.10442 D3 -0.00742 -0.00108 -0.00062 -0.00143 -0.00205 -0.00947 D4 3.01744 0.00104 0.00152 -0.00052 0.00100 3.01844 D5 -0.17756 0.00002 0.00019 0.00210 0.00229 -0.17527 D6 2.96381 0.00002 0.00018 0.00214 0.00231 2.96613 D7 2.98302 0.00000 -0.00006 0.00171 0.00165 2.98467 D8 -0.15879 0.00000 -0.00007 0.00174 0.00167 -0.15712 D9 -0.83776 0.00408 -0.00000 0.00000 0.00000 -0.83776 D10 2.41432 0.00208 -0.00202 0.00170 -0.00031 2.41401 D11 2.41669 0.00204 -0.00207 -0.00075 -0.00282 2.41387 D12 -0.61441 0.00004 -0.00409 0.00096 -0.00314 -0.61755 D13 -3.13295 -0.00102 -0.00079 0.00108 0.00030 -3.13265 D14 -0.00969 -0.00102 -0.00056 0.00038 -0.00018 -0.00986 D15 -0.10564 0.00105 0.00129 -0.00058 0.00071 -0.10493 D16 3.01762 0.00105 0.00152 -0.00129 0.00023 3.01785 D17 2.97046 -0.00001 0.00004 -0.00495 -0.00491 2.96555 D18 -0.17121 -0.00001 0.00006 -0.00497 -0.00491 -0.17611 D19 -0.15317 -0.00001 -0.00019 -0.00426 -0.00445 -0.15762 D20 2.98835 -0.00001 -0.00017 -0.00428 -0.00445 2.98390 D21 -3.13087 0.00002 0.00004 0.00086 0.00089 -3.12998 D22 0.00504 0.00002 0.00005 0.00092 0.00097 0.00601 D23 0.01078 0.00001 0.00002 0.00087 0.00089 0.01167 D24 -3.13648 0.00002 0.00003 0.00094 0.00096 -3.13552 D25 3.12892 -0.00001 -0.00001 -0.00050 -0.00051 3.12841 D26 -0.02813 0.00002 0.00002 0.00046 0.00048 -0.02765 D27 -0.01274 -0.00001 0.00001 -0.00051 -0.00051 -0.01325 D28 3.11339 0.00002 0.00004 0.00044 0.00049 3.11388 D29 -0.00232 -0.00002 -0.00003 -0.00079 -0.00082 -0.00314 D30 3.13828 0.00002 0.00003 0.00086 0.00089 3.13917 D31 -3.13820 -0.00002 -0.00004 -0.00085 -0.00090 -3.13909 D32 0.00240 0.00002 0.00002 0.00080 0.00082 0.00322 D33 -0.00448 0.00001 0.00002 0.00033 0.00035 -0.00413 D34 -3.13994 0.00002 0.00002 0.00075 0.00078 -3.13916 D35 3.13811 -0.00003 -0.00004 -0.00134 -0.00137 3.13674 D36 0.00265 -0.00002 -0.00003 -0.00091 -0.00094 0.00170 D37 0.00250 -0.00000 0.00000 0.00003 0.00003 0.00253 D38 -3.13045 -0.00002 -0.00002 -0.00057 -0.00059 -3.13104 D39 3.13797 -0.00001 -0.00000 -0.00040 -0.00040 3.13757 D40 0.00503 -0.00003 -0.00003 -0.00099 -0.00102 0.00400 D41 0.00631 -0.00000 -0.00002 0.00007 0.00005 0.00636 D42 -3.11989 -0.00003 -0.00005 -0.00089 -0.00095 -3.12083 D43 3.13928 0.00002 0.00001 0.00067 0.00068 3.13997 D44 0.01309 -0.00001 -0.00002 -0.00029 -0.00032 0.01277 D45 3.12802 0.00000 0.00001 -0.00002 -0.00001 3.12801 D46 -0.02741 -0.00001 -0.00000 -0.00054 -0.00054 -0.02795 D47 -0.01336 0.00000 0.00002 -0.00005 -0.00003 -0.01339 D48 3.11440 -0.00001 0.00001 -0.00057 -0.00056 3.11384 D49 -3.12989 0.00001 0.00001 0.00030 0.00031 -3.12958 D50 0.00666 -0.00001 0.00001 -0.00028 -0.00028 0.00638 D51 0.01149 0.00001 0.00000 0.00033 0.00033 0.01183 D52 -3.13514 -0.00001 -0.00001 -0.00025 -0.00026 -3.13540 D53 0.00685 -0.00001 -0.00003 -0.00039 -0.00042 0.00643 D54 3.14112 -0.00003 -0.00004 -0.00098 -0.00102 3.14010 D55 -3.12098 0.00001 -0.00002 0.00013 0.00011 -3.12087 D56 0.01329 -0.00001 -0.00003 -0.00046 -0.00049 0.01280 D57 0.00195 0.00001 0.00002 0.00056 0.00058 0.00254 D58 3.13802 -0.00001 -0.00000 -0.00037 -0.00038 3.13764 D59 -3.13229 0.00003 0.00003 0.00116 0.00118 -3.13110 D60 0.00378 0.00001 0.00000 0.00022 0.00022 0.00400 D61 -0.00383 -0.00001 0.00000 -0.00029 -0.00029 -0.00412 D62 3.13718 -0.00001 -0.00001 -0.00043 -0.00045 3.13674 D63 -3.13990 0.00002 0.00002 0.00065 0.00067 -3.13922 D64 0.00112 0.00001 0.00001 0.00051 0.00052 0.00163 D65 -0.00306 -0.00000 -0.00001 -0.00016 -0.00017 -0.00324 D66 -3.13957 0.00001 -0.00000 0.00042 0.00042 -3.13915 D67 3.13911 0.00000 0.00000 -0.00002 -0.00002 3.13909 D68 0.00260 0.00002 0.00001 0.00057 0.00058 0.00318 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.010147 0.001800 NO RMS Displacement 0.002984 0.001200 NO Predicted change in Energy=-3.087661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181883 -0.266878 0.083178 2 6 0 1.032303 0.088931 -0.388132 3 6 0 2.287343 -0.087705 0.336951 4 6 0 2.486165 0.268383 1.624061 5 6 0 3.719969 0.128169 2.403796 6 6 0 3.802145 0.749873 3.663553 7 6 0 4.955443 0.660843 4.440777 8 6 0 6.057795 -0.058113 3.976926 9 6 0 5.991326 -0.689920 2.731113 10 6 0 4.838809 -0.602076 1.956722 11 1 0 4.800305 -1.116178 1.000654 12 1 0 6.841331 -1.260446 2.365672 13 1 0 6.958299 -0.132113 4.580491 14 1 0 4.992274 1.152839 5.409240 15 1 0 2.947327 1.313844 4.030107 16 1 0 1.652362 0.727873 2.154526 17 6 0 -1.473865 -0.127214 -0.595879 18 6 0 -1.646392 0.601055 -1.789256 19 6 0 -2.893549 0.687634 -2.400309 20 6 0 -4.005443 0.056540 -1.834058 21 6 0 -3.855692 -0.660572 -0.646255 22 6 0 -2.606010 -0.748285 -0.036107 23 1 0 -2.495633 -1.310680 0.888364 24 1 0 -4.712851 -1.151965 -0.193336 25 1 0 -4.978527 0.129368 -2.312063 26 1 0 -3.001937 1.256711 -3.320065 27 1 0 -0.799490 1.114764 -2.235072 28 1 0 -0.224779 -0.725604 1.070816 29 1 0 1.124005 0.442371 -1.415653 30 1 0 3.131188 -0.441447 -0.256261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350177 0.000000 3 C 2.488691 1.460162 0.000000 4 C 3.127188 2.488944 1.350178 0.000000 5 C 4.556948 3.875558 2.524057 1.466260 0.000000 6 C 5.452096 4.952275 3.749992 2.474503 1.407216 7 C 6.800107 6.247918 4.951815 3.766331 2.441195 8 C 7.357883 6.658147 5.240858 4.289419 2.823982 9 C 6.730455 5.910009 4.451310 3.798692 2.436282 10 C 5.369345 4.523861 3.065650 2.530473 1.408878 11 H 5.136659 4.192714 2.795216 2.767831 2.164332 12 H 7.451341 6.568795 5.121507 4.674909 3.416520 13 H 8.439560 7.736505 6.310897 5.375951 3.910566 14 H 7.560055 7.100901 5.880792 4.624979 3.420732 15 H 5.279100 4.968760 4.004912 2.663591 2.155850 16 H 2.940147 2.694036 2.090920 1.089841 2.167205 17 C 1.466234 2.524035 3.875361 4.557024 6.003264 18 C 2.530633 3.066076 4.524315 5.370236 6.826649 19 C 3.798938 4.451922 5.910616 6.731467 8.193353 20 C 4.289523 5.241243 6.658322 7.358290 8.811726 21 C 3.766158 4.951856 6.247540 6.799738 8.204606 22 C 2.474343 3.749956 4.951812 5.451607 6.836615 23 H 2.662947 4.004333 4.967554 5.277594 6.557479 24 H 4.624880 5.880864 7.100463 7.559508 8.916069 25 H 5.376057 6.311357 7.736748 8.440025 9.894602 26 H 4.675049 5.122014 6.569452 7.452545 8.900573 27 H 2.768511 2.796245 4.194016 5.138560 6.551181 28 H 1.089816 2.090993 2.693740 2.939950 4.250506 29 H 2.110656 1.090471 2.169322 3.335508 4.628816 30 H 3.334986 2.168873 1.090462 2.110812 2.783349 6 7 8 9 10 6 C 0.000000 7 C 1.393592 0.000000 8 C 2.416402 1.395434 0.000000 9 C 2.781180 2.412585 1.398445 0.000000 10 C 2.411578 2.789103 2.421373 1.391292 0.000000 11 H 3.401397 3.875090 3.399850 2.143529 1.086209 12 H 3.868142 3.399116 2.157700 1.086994 2.147274 13 H 3.402937 2.158641 1.086588 2.160182 3.405475 14 H 2.150863 1.086893 2.157143 3.400916 3.875972 15 H 1.087722 2.151183 3.400016 3.868900 3.398143 16 H 2.626636 4.017684 4.831849 4.601000 3.458516 17 C 6.837275 8.205177 8.811425 8.192349 6.825768 18 C 7.709853 9.077506 9.645613 8.968561 7.585361 19 C 9.033638 10.411909 11.015980 10.352301 8.968636 20 C 9.574073 10.956104 11.621078 11.015143 9.644925 21 C 8.899791 10.259636 10.955090 10.410151 9.075972 22 C 7.549597 8.899646 9.572998 9.031893 7.708312 23 H 7.183980 8.486759 9.179830 8.706868 7.445640 24 H 9.539274 10.873693 11.601484 11.106093 9.806087 25 H 10.639230 12.023605 12.703816 12.101344 10.730220 26 H 9.763367 11.131290 11.706988 11.012942 9.632075 27 H 7.490125 8.825659 9.326678 8.604362 7.232502 28 H 5.011531 6.333528 6.954262 6.434114 5.141986 29 H 5.750246 7.001815 7.326164 6.493732 5.124797 30 H 4.151430 5.158015 5.160606 4.143251 2.799834 11 12 13 14 15 11 H 0.000000 12 H 2.459650 0.000000 13 H 4.294247 2.488421 0.000000 14 H 4.961948 4.301890 2.490618 0.000000 15 H 4.303036 4.955863 4.299024 2.471788 0.000000 16 H 3.826420 5.560881 5.897275 4.682817 2.353318 17 C 6.549211 8.899296 9.894251 8.916891 6.559218 18 C 7.231347 9.631721 10.730886 9.807890 7.448175 19 C 8.603236 11.012605 12.102167 11.108181 8.709663 20 C 9.324808 11.705755 12.703766 11.602851 9.182062 21 C 8.823047 11.129144 12.022501 10.874005 8.488095 22 C 7.487571 9.761306 10.638075 9.539392 7.185126 23 H 7.299394 9.453246 10.217517 9.087134 6.810616 24 H 9.587858 11.834670 12.650900 11.440736 9.088236 25 H 10.399569 12.787566 13.786351 12.652387 10.219847 26 H 9.228986 11.642749 12.788819 11.837185 9.456322 27 H 6.841398 9.229876 10.401436 9.590698 7.302790 28 H 5.040728 7.203654 8.016649 7.040463 4.793643 29 H 4.667204 7.062989 8.385866 7.877019 5.808638 30 H 2.195689 4.616325 6.175487 6.172787 4.635494 16 17 18 19 20 16 H 0.000000 17 C 4.250787 0.000000 18 C 5.143080 1.408649 0.000000 19 C 6.435328 2.436278 1.391503 0.000000 20 C 6.954872 2.824136 2.421493 1.398295 0.000000 21 C 6.333309 2.441334 2.789115 2.412486 1.395547 22 C 5.011152 1.407418 2.411456 2.781006 2.416358 23 H 4.792152 2.155824 3.397880 3.868716 3.400058 24 H 7.040041 3.420992 3.875979 3.400693 2.157053 25 H 8.017313 3.910727 3.405722 2.160228 1.086593 26 H 7.205089 3.416349 2.147268 1.086990 2.157696 27 H 5.042800 2.164311 1.086228 2.143554 3.399821 28 H 2.609728 2.167061 3.458470 4.600900 4.831507 29 H 3.620338 2.783053 2.799975 4.143723 5.160927 30 H 3.060414 4.628238 5.124661 6.493783 7.325909 21 22 23 24 25 21 C 0.000000 22 C 1.393442 0.000000 23 H 2.151152 1.087712 0.000000 24 H 1.086887 2.150920 2.472109 0.000000 25 H 2.158629 3.402806 4.298980 2.490261 0.000000 26 H 3.399137 3.867964 4.955674 4.301788 2.488751 27 H 3.875117 3.401457 4.302967 4.961969 4.294332 28 H 4.016975 2.626033 2.352101 4.682163 5.896860 29 H 5.158085 4.151364 4.635025 6.172913 6.175955 30 H 7.001186 5.749614 5.807482 7.876404 8.385680 26 27 28 29 30 26 H 0.000000 27 H 2.459295 0.000000 28 H 5.560756 3.827027 0.000000 29 H 4.616636 2.196223 3.060377 0.000000 30 H 7.062991 4.667731 3.619999 2.480747 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3012982 0.1511609 0.1467579 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6863683838 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000048 -0.000346 -0.000217 Rot= 1.000000 0.000108 0.000018 0.000041 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) = -618.109471798 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354413 0.003598774 0.001570995 2 6 -0.000052926 -0.007271267 -0.001761083 3 6 0.001593779 0.007286197 -0.000965793 4 6 -0.001225996 -0.003550437 0.001106984 5 6 0.000036401 -0.000038898 -0.000032804 6 6 0.000047013 0.000007507 0.000042717 7 6 -0.000048775 0.000017520 -0.000025013 8 6 0.000017014 -0.000027843 -0.000021637 9 6 0.000044393 0.000020501 0.000055195 10 6 -0.000082916 0.000030721 -0.000006280 11 1 0.000004485 -0.000003441 0.000000823 12 1 -0.000005795 -0.000002382 -0.000005659 13 1 -0.000007133 0.000009623 0.000011642 14 1 0.000018378 -0.000010625 -0.000000363 15 1 -0.000006696 -0.000008084 -0.000015673 16 1 0.000012820 -0.000006286 0.000019075 17 6 -0.000119938 -0.000097553 0.000105689 18 6 -0.000053927 0.000047804 -0.000096645 19 6 0.000097694 0.000015866 -0.000005003 20 6 -0.000020499 -0.000031915 0.000043657 21 6 -0.000027593 0.000025291 -0.000046564 22 6 0.000075586 0.000020526 -0.000013526 23 1 -0.000004851 -0.000004468 0.000000983 24 1 0.000006572 -0.000001345 0.000010712 25 1 0.000007526 0.000004490 -0.000002408 26 1 -0.000012419 0.000002380 0.000001157 27 1 0.000005991 -0.000010171 0.000011816 28 1 -0.000004985 -0.000006724 0.000006196 29 1 0.000015208 -0.000009021 -0.000012563 30 1 0.000046004 -0.000006739 0.000023375 ------------------------------------------------------------------- Cartesian Forces: Max 0.007286197 RMS 0.001262804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004055241 RMS 0.000477071 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 27 out of 31 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-06 DEPred=-3.09D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.2105D+00 3.9753D-02 Trust test= 1.02D+00 RLast= 1.33D-02 DXMaxT set to 7.20D-01 ITU= 1 1 0 Eigenvalues --- 0.00170 0.00193 0.01344 0.01591 0.01643 Eigenvalues --- 0.01754 0.01756 0.01762 0.01764 0.01907 Eigenvalues --- 0.02005 0.02107 0.02153 0.02224 0.02334 Eigenvalues --- 0.02424 0.02431 0.02507 0.02602 0.02655 Eigenvalues --- 0.02680 0.02700 0.02766 0.02846 0.03038 Eigenvalues --- 0.03203 0.11395 0.11997 0.12723 0.13255 Eigenvalues --- 0.13720 0.14060 0.14461 0.15361 0.15750 Eigenvalues --- 0.15820 0.15970 0.15993 0.16011 0.16035 Eigenvalues --- 0.16217 0.16919 0.19680 0.20975 0.21674 Eigenvalues --- 0.21982 0.22170 0.22229 0.22452 0.23423 Eigenvalues --- 0.23845 0.26268 0.32076 0.32981 0.33246 Eigenvalues --- 0.33952 0.34705 0.34788 0.34799 0.34807 Eigenvalues --- 0.34814 0.34816 0.34819 0.34828 0.34844 Eigenvalues --- 0.34852 0.34907 0.35068 0.35164 0.35835 Eigenvalues --- 0.36647 0.38341 0.38498 0.40219 0.40733 Eigenvalues --- 0.41871 0.42202 0.43060 0.44234 0.47718 Eigenvalues --- 0.49362 0.61110 0.641981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.87846164D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95977 0.04023 Iteration 1 RMS(Cart)= 0.00065166 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55147 -0.00002 0.00001 -0.00006 -0.00005 2.55141 R2 2.77078 0.00003 -0.00002 0.00016 0.00014 2.77092 R3 2.05945 0.00001 -0.00001 0.00004 0.00003 2.05949 R4 2.75931 0.00002 -0.00004 0.00011 0.00007 2.75937 R5 2.06069 0.00001 0.00001 -0.00001 0.00001 2.06070 R6 2.55147 -0.00004 0.00000 -0.00003 -0.00003 2.55143 R7 2.06068 0.00003 0.00001 0.00002 0.00004 2.06071 R8 2.77083 0.00002 -0.00000 0.00005 0.00005 2.77088 R9 2.05950 -0.00000 -0.00001 0.00000 -0.00000 2.05950 R10 2.65925 0.00001 -0.00001 0.00008 0.00007 2.65933 R11 2.66239 -0.00005 0.00000 -0.00014 -0.00013 2.66226 R12 2.63351 -0.00003 0.00004 -0.00016 -0.00013 2.63338 R13 2.05550 -0.00000 -0.00000 -0.00001 -0.00001 2.05549 R14 2.63699 -0.00000 -0.00003 0.00008 0.00005 2.63704 R15 2.05393 -0.00000 0.00000 -0.00001 -0.00001 2.05392 R16 2.64268 -0.00003 0.00003 -0.00014 -0.00010 2.64257 R17 2.05335 -0.00000 0.00000 -0.00001 -0.00000 2.05335 R18 2.62916 0.00005 0.00001 0.00012 0.00013 2.62929 R19 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R20 2.05264 0.00000 -0.00000 0.00001 0.00001 2.05264 R21 2.66196 0.00007 -0.00001 0.00022 0.00021 2.66217 R22 2.65964 -0.00007 0.00000 -0.00022 -0.00022 2.65942 R23 2.62956 -0.00007 -0.00001 -0.00017 -0.00018 2.62938 R24 2.05267 -0.00000 -0.00000 -0.00001 -0.00002 2.05266 R25 2.64239 0.00003 -0.00003 0.00016 0.00014 2.64253 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63720 -0.00002 0.00004 -0.00016 -0.00012 2.63708 R28 2.05336 -0.00001 -0.00000 -0.00001 -0.00001 2.05335 R29 2.63322 0.00002 -0.00003 0.00015 0.00012 2.63334 R30 2.05392 -0.00000 0.00000 0.00000 0.00000 2.05392 R31 2.05548 0.00000 0.00000 0.00000 0.00001 2.05548 A1 2.22136 -0.00002 -0.00002 -0.00003 -0.00005 2.22131 A2 2.05180 0.00001 0.00001 0.00008 0.00009 2.05188 A3 2.00989 0.00000 0.00001 -0.00005 -0.00004 2.00985 A4 2.17454 0.00009 0.00005 0.00013 0.00019 2.17473 A5 2.08284 0.00018 0.00001 -0.00002 -0.00000 2.08283 A6 2.02065 -0.00009 -0.00008 -0.00013 -0.00021 2.02044 A7 2.17493 0.00002 -0.00003 -0.00022 -0.00025 2.17468 A8 2.01999 0.00001 -0.00001 0.00046 0.00045 2.02044 A9 2.08311 0.00016 0.00004 -0.00026 -0.00022 2.08289 A10 2.22136 -0.00001 0.00004 -0.00005 -0.00001 2.22135 A11 2.05165 0.00003 -0.00004 0.00020 0.00017 2.05181 A12 2.01004 -0.00002 0.00000 -0.00015 -0.00015 2.00989 A13 2.07482 -0.00001 0.00000 -0.00009 -0.00008 2.07474 A14 2.15203 0.00002 0.00000 0.00012 0.00012 2.15215 A15 2.05634 -0.00001 -0.00001 -0.00003 -0.00004 2.05630 A16 2.11692 0.00001 0.00001 0.00002 0.00003 2.11695 A17 2.07699 -0.00002 0.00000 -0.00016 -0.00016 2.07684 A18 2.08926 0.00001 -0.00002 0.00014 0.00012 2.08939 A19 2.09588 0.00001 -0.00000 0.00002 0.00002 2.09590 A20 2.08986 0.00002 0.00001 0.00014 0.00015 2.09001 A21 2.09744 -0.00002 -0.00000 -0.00016 -0.00016 2.09728 A22 2.08444 -0.00001 -0.00001 -0.00002 -0.00003 2.08441 A23 2.10033 -0.00001 0.00000 -0.00012 -0.00012 2.10021 A24 2.09840 0.00002 0.00000 0.00014 0.00015 2.09855 A25 2.10215 0.00000 0.00001 -0.00001 0.00000 2.10215 A26 2.09377 0.00001 -0.00003 0.00012 0.00009 2.09386 A27 2.08724 -0.00001 0.00002 -0.00011 -0.00009 2.08715 A28 2.11058 0.00000 -0.00001 0.00002 0.00001 2.11059 A29 2.09033 0.00001 -0.00002 0.00009 0.00007 2.09040 A30 2.08219 -0.00001 0.00003 -0.00011 -0.00008 2.08210 A31 2.15259 -0.00008 0.00002 -0.00035 -0.00033 2.15226 A32 2.07439 0.00006 -0.00004 0.00031 0.00027 2.07466 A33 2.05620 0.00002 0.00002 0.00004 0.00006 2.05626 A34 2.11059 0.00000 0.00001 -0.00001 0.00000 2.11060 A35 2.09061 -0.00002 0.00002 -0.00016 -0.00014 2.09047 A36 2.08190 0.00001 -0.00003 0.00016 0.00013 2.08203 A37 2.10224 -0.00002 -0.00002 -0.00004 -0.00006 2.10218 A38 2.08692 0.00002 -0.00000 0.00013 0.00013 2.08705 A39 2.09399 -0.00000 0.00002 -0.00009 -0.00007 2.09392 A40 2.08434 0.00001 0.00001 0.00003 0.00004 2.08438 A41 2.09869 -0.00001 -0.00000 -0.00009 -0.00010 2.09859 A42 2.10014 0.00000 -0.00001 0.00007 0.00006 2.10019 A43 2.09586 0.00001 0.00000 0.00002 0.00003 2.09589 A44 2.09714 0.00001 -0.00000 0.00011 0.00010 2.09724 A45 2.09018 -0.00002 0.00000 -0.00013 -0.00013 2.09005 A46 2.11705 -0.00002 -0.00002 -0.00004 -0.00006 2.11699 A47 2.07667 0.00001 -0.00000 0.00012 0.00012 2.07679 A48 2.08945 0.00000 0.00002 -0.00008 -0.00006 2.08939 D1 -3.13233 -0.00102 0.00011 -0.00000 0.00011 -3.13222 D2 -0.10442 0.00102 -0.00001 -0.00019 -0.00020 -0.10462 D3 -0.00947 -0.00102 0.00008 -0.00003 0.00005 -0.00942 D4 3.01844 0.00102 -0.00004 -0.00022 -0.00026 3.01818 D5 -0.17527 -0.00000 -0.00009 -0.00023 -0.00032 -0.17559 D6 2.96613 -0.00000 -0.00009 -0.00018 -0.00028 2.96585 D7 2.98467 0.00000 -0.00007 -0.00020 -0.00027 2.98441 D8 -0.15712 0.00000 -0.00007 -0.00015 -0.00022 -0.15734 D9 -0.83776 0.00406 -0.00000 0.00000 0.00000 -0.83776 D10 2.41401 0.00206 0.00001 0.00012 0.00013 2.41413 D11 2.41387 0.00207 0.00011 0.00017 0.00029 2.41416 D12 -0.61755 0.00007 0.00013 0.00029 0.00041 -0.61714 D13 -3.13265 -0.00102 -0.00001 0.00020 0.00019 -3.13246 D14 -0.00986 -0.00102 0.00001 0.00030 0.00031 -0.00956 D15 -0.10493 0.00103 -0.00003 0.00012 0.00009 -0.10484 D16 3.01785 0.00103 -0.00001 0.00022 0.00021 3.01807 D17 2.96555 0.00000 0.00020 0.00007 0.00026 2.96581 D18 -0.17611 0.00000 0.00020 0.00018 0.00038 -0.17574 D19 -0.15762 -0.00000 0.00018 -0.00003 0.00014 -0.15748 D20 2.98390 0.00000 0.00018 0.00008 0.00026 2.98416 D21 -3.12998 0.00000 -0.00004 0.00012 0.00008 -3.12990 D22 0.00601 0.00000 -0.00004 0.00021 0.00018 0.00619 D23 0.01167 -0.00000 -0.00004 0.00001 -0.00003 0.01165 D24 -3.13552 0.00000 -0.00004 0.00011 0.00007 -3.13545 D25 3.12841 -0.00000 0.00002 -0.00014 -0.00012 3.12829 D26 -0.02765 -0.00000 -0.00002 0.00001 -0.00000 -0.02766 D27 -0.01325 0.00000 0.00002 -0.00003 -0.00001 -0.01326 D28 3.11388 0.00000 -0.00002 0.00013 0.00011 3.11398 D29 -0.00314 -0.00000 0.00003 -0.00004 -0.00001 -0.00315 D30 3.13917 0.00000 -0.00004 0.00015 0.00011 3.13929 D31 -3.13909 -0.00000 0.00004 -0.00014 -0.00010 -3.13919 D32 0.00322 0.00000 -0.00003 0.00005 0.00002 0.00324 D33 -0.00413 0.00000 -0.00001 0.00008 0.00007 -0.00406 D34 -3.13916 0.00000 -0.00003 0.00004 0.00000 -3.13916 D35 3.13674 -0.00000 0.00006 -0.00011 -0.00005 3.13668 D36 0.00170 -0.00000 0.00004 -0.00015 -0.00012 0.00159 D37 0.00253 -0.00000 -0.00000 -0.00010 -0.00010 0.00243 D38 -3.13104 -0.00000 0.00002 -0.00010 -0.00008 -3.13111 D39 3.13757 -0.00000 0.00002 -0.00005 -0.00004 3.13754 D40 0.00400 0.00000 0.00004 -0.00005 -0.00001 0.00399 D41 0.00636 0.00000 -0.00000 0.00007 0.00007 0.00644 D42 -3.12083 0.00000 0.00004 -0.00008 -0.00004 -3.12087 D43 3.13997 -0.00000 -0.00003 0.00007 0.00005 3.14001 D44 0.01277 -0.00000 0.00001 -0.00008 -0.00007 0.01270 D45 3.12801 0.00000 0.00000 0.00011 0.00011 3.12812 D46 -0.02795 0.00000 0.00002 0.00002 0.00004 -0.02791 D47 -0.01339 0.00000 0.00000 0.00007 0.00007 -0.01332 D48 3.11384 0.00000 0.00002 -0.00003 -0.00000 3.11384 D49 -3.12958 -0.00000 -0.00001 -0.00014 -0.00016 -3.12973 D50 0.00638 -0.00000 0.00001 -0.00014 -0.00013 0.00625 D51 0.01183 -0.00000 -0.00001 -0.00010 -0.00012 0.01171 D52 -3.13540 -0.00000 0.00001 -0.00010 -0.00009 -3.13549 D53 0.00643 0.00000 0.00002 -0.00000 0.00002 0.00644 D54 3.14010 -0.00000 0.00004 -0.00025 -0.00020 3.13990 D55 -3.12087 0.00000 -0.00000 0.00009 0.00009 -3.12078 D56 0.01280 -0.00000 0.00002 -0.00015 -0.00013 0.01267 D57 0.00254 -0.00000 -0.00002 -0.00003 -0.00006 0.00248 D58 3.13764 -0.00000 0.00002 -0.00014 -0.00012 3.13752 D59 -3.13110 0.00000 -0.00005 0.00021 0.00016 -3.13094 D60 0.00400 0.00000 -0.00001 0.00011 0.00010 0.00410 D61 -0.00412 0.00000 0.00001 0.00000 0.00001 -0.00411 D62 3.13674 -0.00000 0.00002 -0.00004 -0.00003 3.13671 D63 -3.13922 0.00000 -0.00003 0.00010 0.00008 -3.13914 D64 0.00163 -0.00000 -0.00002 0.00006 0.00004 0.00167 D65 -0.00324 0.00000 0.00001 0.00007 0.00008 -0.00316 D66 -3.13915 0.00000 -0.00002 0.00007 0.00005 -3.13910 D67 3.13909 0.00000 0.00000 0.00011 0.00011 3.13921 D68 0.00318 0.00000 -0.00002 0.00011 0.00009 0.00326 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002129 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.278634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182146 -0.267323 0.083577 2 6 0 1.032045 0.088199 -0.387856 3 6 0 2.287277 -0.088496 0.336953 4 6 0 2.486146 0.267830 1.623970 5 6 0 3.720060 0.127907 2.403636 6 6 0 3.802038 0.749619 3.663445 7 6 0 4.955316 0.661035 4.440630 8 6 0 6.057982 -0.057488 3.976778 9 6 0 5.991779 -0.689204 2.730966 10 6 0 4.839149 -0.601822 1.956563 11 1 0 4.800963 -1.115868 1.000448 12 1 0 6.841978 -1.259355 2.365395 13 1 0 6.958449 -0.131065 4.580447 14 1 0 4.992062 1.152882 5.409164 15 1 0 2.946901 1.313138 4.029936 16 1 0 1.652388 0.727205 2.154604 17 6 0 -1.474174 -0.127558 -0.595533 18 6 0 -1.646221 0.600985 -1.788946 19 6 0 -2.893120 0.688011 -2.400240 20 6 0 -4.005350 0.057122 -1.834237 21 6 0 -3.856058 -0.660202 -0.646578 22 6 0 -2.606480 -0.748421 -0.036144 23 1 0 -2.496538 -1.311063 0.888231 24 1 0 -4.713397 -1.151419 -0.193808 25 1 0 -4.978299 0.130420 -2.312429 26 1 0 -3.001300 1.257375 -3.319845 27 1 0 -0.798997 1.114509 -2.234341 28 1 0 -0.225153 -0.725911 1.071294 29 1 0 1.123774 0.441244 -1.415514 30 1 0 3.131264 -0.442285 -0.256065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350150 0.000000 3 C 2.488821 1.460197 0.000000 4 C 3.127137 2.488799 1.350160 0.000000 5 C 4.556983 3.875491 2.524059 1.466288 0.000000 6 C 5.451913 4.952109 3.749999 2.474500 1.407255 7 C 6.799947 6.247758 4.951808 3.766296 2.441195 8 C 7.358006 6.658176 5.240946 4.289470 2.824010 9 C 6.730825 5.910192 4.451459 3.798792 2.436293 10 C 5.369672 4.523989 3.065729 2.530521 1.408807 11 H 5.137320 4.193079 2.795414 2.767992 2.164316 12 H 7.451788 6.568989 5.121601 4.674963 3.416479 13 H 8.439698 7.736561 6.311014 5.375999 3.910593 14 H 7.559847 7.100756 5.880834 4.625000 3.420784 15 H 5.278498 4.968303 4.004723 2.663388 2.155783 16 H 2.940026 2.693930 2.091007 1.089839 2.167128 17 C 1.466309 2.524048 3.875509 4.557045 6.003361 18 C 2.530576 3.065797 4.524073 5.369865 6.826311 19 C 3.798867 4.451560 5.910305 6.731072 8.192990 20 C 4.289541 5.241024 6.658260 7.358200 8.811727 21 C 3.766312 4.951827 6.247779 6.800013 8.205027 22 C 2.474507 3.750000 4.952127 5.451934 6.837074 23 H 2.663320 4.004652 4.968246 5.278386 6.558443 24 H 4.625019 5.880851 7.100771 7.559894 8.916646 25 H 5.376070 6.311101 7.736649 8.439909 9.894580 26 H 4.674999 5.121660 6.569063 7.452018 8.900034 27 H 2.768160 2.795628 4.193311 5.137664 6.550274 28 H 1.089833 2.091038 2.694042 2.940088 4.250747 29 H 2.110632 1.090475 2.169217 3.335355 4.628691 30 H 3.335364 2.169217 1.090482 2.110680 2.783129 6 7 8 9 10 6 C 0.000000 7 C 1.393526 0.000000 8 C 2.416379 1.395459 0.000000 9 C 2.781132 2.412540 1.398390 0.000000 10 C 2.411522 2.789066 2.421389 1.391363 0.000000 11 H 3.401389 3.875056 3.399825 2.143543 1.086213 12 H 3.868094 3.399116 2.157704 1.086993 2.147282 13 H 3.402856 2.158590 1.086586 2.160220 3.405556 14 H 2.150887 1.086886 2.157061 3.400803 3.875929 15 H 1.087717 2.151195 3.400040 3.868847 3.398022 16 H 2.626423 4.017416 4.831700 4.600948 3.458465 17 C 6.837160 8.205070 8.811602 8.192771 6.826139 18 C 7.709357 9.076977 9.645305 8.968458 7.585223 19 C 9.033118 10.411349 11.015642 10.352170 8.968467 20 C 9.573890 10.955921 11.621174 11.015474 9.645182 21 C 8.900018 10.259906 10.955678 10.410981 9.076694 22 C 7.549847 8.899935 9.573601 9.032744 7.709071 23 H 7.184726 8.487570 9.180980 8.708267 7.446923 24 H 9.539653 10.874145 11.602288 11.107148 9.807002 25 H 10.639022 12.023397 12.703895 12.101662 10.730460 26 H 9.762662 11.130514 11.706416 11.012582 9.631705 27 H 7.489096 8.824568 9.325757 8.603621 7.231747 28 H 5.011458 6.333507 6.954597 6.434758 5.142593 29 H 5.750132 7.001674 7.326115 6.493741 5.124734 30 H 4.151281 5.157851 5.160495 4.143171 2.799651 11 12 13 14 15 11 H 0.000000 12 H 2.459555 0.000000 13 H 4.294296 2.488585 0.000000 14 H 4.961907 4.301814 2.490376 0.000000 15 H 4.302954 4.955809 4.298989 2.471970 0.000000 16 H 3.826555 5.560818 5.897086 4.682605 2.352860 17 C 6.549906 8.899801 9.894439 8.916733 6.558695 18 C 7.231493 9.631664 10.730583 9.807354 7.447370 19 C 8.603347 11.012523 12.101830 11.107610 8.708835 20 C 9.325368 11.706176 12.703876 11.602628 9.181497 21 C 8.824077 11.130092 12.023116 10.874213 8.487880 22 C 7.488642 9.762265 10.638699 9.539611 7.184920 23 H 7.300974 9.454765 10.218690 9.087848 6.810857 24 H 9.589085 11.835872 12.651744 11.441111 9.088136 25 H 10.400113 12.787982 13.786445 12.652135 10.219257 26 H 9.228896 11.642423 12.788236 11.836400 9.455342 27 H 6.840906 9.229155 10.400517 9.589630 7.301532 28 H 5.041719 7.204416 8.016991 7.040335 4.793038 29 H 4.667246 7.062943 8.385852 7.876948 5.808349 30 H 2.195549 4.616173 6.175439 6.172677 4.635224 16 17 18 19 20 16 H 0.000000 17 C 4.250796 0.000000 18 C 5.142795 1.408762 0.000000 19 C 6.435044 2.436294 1.391406 0.000000 20 C 6.954844 2.824065 2.421430 1.398369 0.000000 21 C 6.333600 2.441246 2.789082 2.412522 1.395485 22 C 5.011467 1.407304 2.411495 2.781088 2.416377 23 H 4.792893 2.155799 3.397977 3.868801 3.400041 24 H 7.040418 3.420853 3.875945 3.400772 2.157061 25 H 8.017266 3.910649 3.405614 2.160229 1.086587 26 H 7.204685 3.416435 2.147263 1.086992 2.157720 27 H 5.042037 2.164321 1.086220 2.143543 3.399831 28 H 2.609649 2.167116 3.458476 4.600953 4.831680 29 H 3.620352 2.783027 2.799615 4.143190 5.160503 30 H 3.060409 4.628645 5.124695 6.493710 7.326069 21 22 23 24 25 21 C 0.000000 22 C 1.393505 0.000000 23 H 2.151175 1.087714 0.000000 24 H 1.086887 2.150898 2.471995 0.000000 25 H 2.158604 3.402846 4.298981 2.490349 0.000000 26 H 3.399129 3.868048 4.955761 4.301822 2.488663 27 H 3.875076 3.401408 4.302965 4.961928 4.294310 28 H 4.017321 2.626336 2.352680 4.682507 5.897056 29 H 5.157826 4.151236 4.635136 6.172658 6.175465 30 H 7.001618 5.750113 5.808300 7.876894 8.385800 26 27 28 29 30 26 H 0.000000 27 H 2.459445 0.000000 28 H 5.560802 3.826704 0.000000 29 H 4.616144 2.195635 3.060403 0.000000 30 H 7.062856 4.667348 3.620478 2.480919 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3014871 0.1511588 0.1467549 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.6861105336 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000038 -0.000061 0.000017 Rot= 1.000000 0.000016 -0.000006 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) = -618.109471942 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418849 0.003567653 0.001593122 2 6 0.000021252 -0.007298816 -0.001816645 3 6 0.001564152 0.007301443 -0.000927422 4 6 -0.001190152 -0.003562768 0.001153910 5 6 0.000013183 -0.000008514 -0.000008650 6 6 0.000002099 0.000001143 0.000006924 7 6 -0.000009857 0.000001397 0.000000788 8 6 0.000006965 -0.000004310 -0.000002373 9 6 0.000010565 0.000001542 0.000006450 10 6 -0.000017136 0.000012084 -0.000004665 11 1 0.000000901 -0.000003437 0.000001604 12 1 -0.000002390 -0.000002016 -0.000000071 13 1 -0.000000676 0.000001979 0.000002459 14 1 0.000004530 0.000000298 0.000000600 15 1 -0.000001024 0.000000983 -0.000003134 16 1 0.000006364 -0.000001260 0.000003167 17 6 -0.000018654 -0.000023974 0.000024038 18 6 -0.000010549 0.000011038 -0.000018695 19 6 0.000019902 0.000007026 0.000000466 20 6 -0.000002916 -0.000001313 0.000006271 21 6 -0.000001697 0.000003593 -0.000008099 22 6 0.000018643 0.000004594 -0.000002831 23 1 0.000001249 0.000000625 0.000001830 24 1 0.000000449 0.000000446 0.000000534 25 1 0.000000356 -0.000000629 -0.000000493 26 1 -0.000004097 -0.000003486 -0.000001058 27 1 0.000000545 -0.000003881 0.000003958 28 1 0.000001318 -0.000000117 -0.000000536 29 1 0.000001640 0.000000021 -0.000010318 30 1 0.000003884 -0.000001344 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.007301443 RMS 0.001265256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004059179 RMS 0.000477144 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 27 out of 31 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= -1.44D-07 DEPred=-1.28D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.66D-03 DXMaxT set to 7.20D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00170 0.00193 0.01343 0.01591 0.01642 Eigenvalues --- 0.01754 0.01757 0.01763 0.01763 0.01917 Eigenvalues --- 0.02016 0.02116 0.02157 0.02224 0.02341 Eigenvalues --- 0.02423 0.02436 0.02509 0.02606 0.02655 Eigenvalues --- 0.02678 0.02703 0.02766 0.02842 0.03026 Eigenvalues --- 0.03180 0.11496 0.12014 0.12177 0.13088 Eigenvalues --- 0.13777 0.14230 0.14416 0.15191 0.15741 Eigenvalues --- 0.15857 0.15957 0.15992 0.16011 0.16038 Eigenvalues --- 0.16323 0.17023 0.19658 0.20898 0.21641 Eigenvalues --- 0.21938 0.22148 0.22222 0.22414 0.23080 Eigenvalues --- 0.23848 0.25313 0.31993 0.32647 0.33059 Eigenvalues --- 0.33807 0.34601 0.34789 0.34800 0.34808 Eigenvalues --- 0.34816 0.34816 0.34826 0.34833 0.34849 Eigenvalues --- 0.34873 0.34902 0.35012 0.35175 0.35851 Eigenvalues --- 0.36569 0.38341 0.38509 0.40219 0.40778 Eigenvalues --- 0.41919 0.42199 0.43146 0.44229 0.47477 Eigenvalues --- 0.49379 0.60873 0.641811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.31069763D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09010 -0.07801 -0.01208 Iteration 1 RMS(Cart)= 0.00017209 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55141 -0.00001 -0.00001 -0.00000 -0.00001 2.55140 R2 2.77092 -0.00001 0.00002 -0.00003 -0.00001 2.77091 R3 2.05949 -0.00000 0.00001 -0.00001 0.00000 2.05949 R4 2.75937 -0.00000 0.00002 -0.00002 -0.00001 2.75937 R5 2.06070 0.00001 -0.00000 0.00003 0.00003 2.06072 R6 2.55143 -0.00001 -0.00000 -0.00002 -0.00002 2.55141 R7 2.06071 0.00000 -0.00000 0.00001 0.00001 2.06072 R8 2.77088 0.00001 0.00001 0.00002 0.00002 2.77091 R9 2.05950 -0.00000 0.00000 -0.00001 -0.00001 2.05949 R10 2.65933 0.00001 0.00001 0.00002 0.00002 2.65935 R11 2.66226 -0.00001 -0.00001 -0.00003 -0.00004 2.66222 R12 2.63338 0.00000 -0.00002 0.00000 -0.00002 2.63337 R13 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R14 2.63704 0.00000 0.00001 0.00001 0.00003 2.63706 R15 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R16 2.64257 -0.00000 -0.00002 0.00000 -0.00002 2.64256 R17 2.05335 0.00000 -0.00000 0.00000 0.00000 2.05335 R18 2.62929 0.00001 0.00001 0.00003 0.00004 2.62933 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05264 0.00000 0.00000 -0.00000 0.00000 2.05265 R21 2.66217 0.00001 0.00002 0.00003 0.00005 2.66223 R22 2.65942 -0.00002 -0.00002 -0.00005 -0.00007 2.65935 R23 2.62938 -0.00001 -0.00001 -0.00003 -0.00005 2.62933 R24 2.05266 -0.00000 0.00000 -0.00001 -0.00001 2.05265 R25 2.64253 0.00000 0.00002 0.00001 0.00003 2.64256 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63708 -0.00000 -0.00002 -0.00000 -0.00002 2.63706 R28 2.05335 -0.00000 -0.00000 0.00000 -0.00000 2.05335 R29 2.63334 0.00000 0.00002 0.00001 0.00003 2.63337 R30 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05392 R31 2.05548 0.00000 -0.00000 0.00000 0.00000 2.05549 A1 2.22131 -0.00000 0.00000 -0.00000 -0.00000 2.22131 A2 2.05188 0.00000 0.00001 -0.00002 -0.00001 2.05188 A3 2.00985 0.00000 -0.00001 0.00002 0.00001 2.00986 A4 2.17473 0.00005 0.00000 -0.00001 -0.00001 2.17472 A5 2.08283 0.00019 -0.00000 0.00001 0.00001 2.08285 A6 2.02044 -0.00006 0.00000 -0.00002 -0.00001 2.02043 A7 2.17468 0.00006 -0.00001 0.00008 0.00006 2.17475 A8 2.02044 -0.00006 0.00004 -0.00007 -0.00002 2.02042 A9 2.08289 0.00018 -0.00003 -0.00002 -0.00005 2.08284 A10 2.22135 -0.00000 -0.00001 -0.00003 -0.00004 2.22131 A11 2.05181 0.00001 0.00003 0.00005 0.00007 2.05189 A12 2.00989 -0.00000 -0.00001 -0.00002 -0.00003 2.00985 A13 2.07474 -0.00000 -0.00001 -0.00002 -0.00003 2.07471 A14 2.15215 0.00000 0.00001 0.00002 0.00003 2.15218 A15 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 A16 2.11695 0.00000 -0.00000 0.00000 0.00000 2.11695 A17 2.07684 -0.00000 -0.00001 -0.00002 -0.00003 2.07680 A18 2.08939 0.00000 0.00002 0.00001 0.00003 2.08942 A19 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A20 2.09001 0.00000 0.00001 0.00003 0.00004 2.09004 A21 2.09728 -0.00000 -0.00001 -0.00003 -0.00004 2.09724 A22 2.08441 -0.00000 0.00000 -0.00001 -0.00001 2.08440 A23 2.10021 -0.00000 -0.00001 -0.00002 -0.00003 2.10018 A24 2.09855 0.00000 0.00001 0.00002 0.00003 2.09858 A25 2.10215 0.00000 -0.00000 0.00000 -0.00000 2.10215 A26 2.09386 0.00000 0.00002 0.00001 0.00002 2.09389 A27 2.08715 -0.00000 -0.00001 -0.00001 -0.00002 2.08712 A28 2.11059 0.00000 0.00000 0.00000 0.00000 2.11060 A29 2.09040 0.00000 0.00001 0.00001 0.00002 2.09042 A30 2.08210 -0.00000 -0.00002 -0.00001 -0.00003 2.08208 A31 2.15226 -0.00001 -0.00004 -0.00004 -0.00008 2.15218 A32 2.07466 0.00001 0.00004 0.00002 0.00005 2.07472 A33 2.05626 0.00001 0.00000 0.00002 0.00002 2.05629 A34 2.11060 0.00000 -0.00000 0.00000 0.00000 2.11060 A35 2.09047 -0.00001 -0.00002 -0.00003 -0.00005 2.09042 A36 2.08203 0.00000 0.00002 0.00002 0.00004 2.08207 A37 2.10218 -0.00001 0.00000 -0.00002 -0.00002 2.10216 A38 2.08705 0.00001 0.00001 0.00005 0.00006 2.08711 A39 2.09392 -0.00000 -0.00001 -0.00002 -0.00003 2.09389 A40 2.08438 0.00000 -0.00000 0.00001 0.00001 2.08439 A41 2.09859 -0.00000 -0.00001 -0.00001 -0.00002 2.09858 A42 2.10019 -0.00000 0.00001 -0.00000 0.00000 2.10020 A43 2.09589 0.00000 0.00000 0.00001 0.00001 2.09590 A44 2.09724 -0.00000 0.00001 -0.00000 0.00001 2.09725 A45 2.09005 -0.00000 -0.00001 -0.00001 -0.00002 2.09003 A46 2.11699 -0.00001 0.00000 -0.00003 -0.00003 2.11696 A47 2.07679 0.00000 0.00001 0.00000 0.00002 2.07681 A48 2.08939 0.00000 -0.00001 0.00002 0.00001 2.08940 D1 -3.13222 -0.00102 -0.00002 0.00008 0.00006 -3.13216 D2 -0.10462 0.00102 -0.00001 -0.00004 -0.00006 -0.10468 D3 -0.00942 -0.00102 -0.00002 0.00006 0.00004 -0.00938 D4 3.01818 0.00102 -0.00001 -0.00007 -0.00008 3.01810 D5 -0.17559 -0.00000 -0.00000 -0.00005 -0.00005 -0.17564 D6 2.96585 -0.00000 0.00000 -0.00003 -0.00003 2.96582 D7 2.98441 0.00000 -0.00000 -0.00002 -0.00003 2.98438 D8 -0.15734 0.00000 0.00000 -0.00001 -0.00001 -0.15735 D9 -0.83776 0.00406 0.00000 0.00000 0.00000 -0.83776 D10 2.41413 0.00206 0.00001 0.00005 0.00005 2.41419 D11 2.41416 0.00206 -0.00001 0.00013 0.00012 2.41428 D12 -0.61714 0.00007 -0.00000 0.00017 0.00017 -0.61697 D13 -3.13246 -0.00102 0.00002 0.00008 0.00011 -3.13236 D14 -0.00956 -0.00102 0.00003 0.00002 0.00005 -0.00951 D15 -0.10484 0.00103 0.00002 0.00004 0.00006 -0.10478 D16 3.01807 0.00103 0.00002 -0.00002 0.00000 3.01807 D17 2.96581 -0.00000 -0.00004 -0.00015 -0.00018 2.96563 D18 -0.17574 -0.00000 -0.00003 -0.00016 -0.00019 -0.17592 D19 -0.15748 0.00000 -0.00004 -0.00009 -0.00013 -0.15761 D20 2.98416 0.00000 -0.00003 -0.00010 -0.00013 2.98403 D21 -3.12990 -0.00000 0.00002 -0.00003 -0.00001 -3.12991 D22 0.00619 -0.00000 0.00003 -0.00007 -0.00004 0.00615 D23 0.01165 -0.00000 0.00001 -0.00002 -0.00001 0.01164 D24 -3.13545 -0.00000 0.00002 -0.00005 -0.00003 -3.13548 D25 3.12829 0.00000 -0.00002 0.00003 0.00001 3.12830 D26 -0.02766 -0.00000 0.00001 -0.00009 -0.00009 -0.02774 D27 -0.01326 0.00000 -0.00001 0.00002 0.00001 -0.01325 D28 3.11398 -0.00000 0.00002 -0.00011 -0.00009 3.11389 D29 -0.00315 0.00000 -0.00001 0.00001 0.00000 -0.00314 D30 3.13929 -0.00000 0.00002 -0.00005 -0.00003 3.13926 D31 -3.13919 0.00000 -0.00002 0.00005 0.00003 -3.13917 D32 0.00324 -0.00000 0.00001 -0.00001 -0.00000 0.00324 D33 -0.00406 -0.00000 0.00001 -0.00001 0.00000 -0.00406 D34 -3.13916 0.00000 0.00001 -0.00001 -0.00000 -3.13916 D35 3.13668 0.00000 -0.00002 0.00005 0.00003 3.13672 D36 0.00159 0.00000 -0.00002 0.00005 0.00003 0.00162 D37 0.00243 0.00000 -0.00001 0.00001 0.00000 0.00243 D38 -3.13111 0.00000 -0.00001 0.00008 0.00007 -3.13105 D39 3.13754 0.00000 -0.00001 0.00001 0.00000 3.13754 D40 0.00399 0.00000 -0.00001 0.00008 0.00007 0.00406 D41 0.00644 -0.00000 0.00001 -0.00001 -0.00001 0.00643 D42 -3.12087 0.00000 -0.00002 0.00011 0.00009 -3.12078 D43 3.14001 -0.00000 0.00001 -0.00008 -0.00007 3.13994 D44 0.01270 0.00000 -0.00001 0.00004 0.00003 0.01273 D45 3.12812 0.00000 0.00001 0.00001 0.00002 3.12814 D46 -0.02791 0.00000 -0.00000 0.00004 0.00004 -0.02787 D47 -0.01332 0.00000 0.00001 -0.00001 -0.00000 -0.01332 D48 3.11384 0.00000 -0.00001 0.00003 0.00002 3.11386 D49 -3.12973 -0.00000 -0.00001 -0.00001 -0.00002 -3.12976 D50 0.00625 0.00000 -0.00002 0.00001 -0.00000 0.00624 D51 0.01171 -0.00000 -0.00001 0.00001 -0.00000 0.01171 D52 -3.13549 0.00000 -0.00001 0.00003 0.00002 -3.13548 D53 0.00644 0.00000 -0.00000 0.00002 0.00002 0.00646 D54 3.13990 0.00000 -0.00003 0.00008 0.00005 3.13995 D55 -3.12078 -0.00000 0.00001 -0.00002 -0.00001 -3.12079 D56 0.01267 0.00000 -0.00002 0.00005 0.00003 0.01270 D57 0.00248 -0.00000 0.00000 -0.00002 -0.00002 0.00246 D58 3.13752 0.00000 -0.00002 0.00003 0.00001 3.13753 D59 -3.13094 -0.00000 0.00003 -0.00009 -0.00006 -3.13100 D60 0.00410 -0.00000 0.00001 -0.00004 -0.00003 0.00408 D61 -0.00411 0.00000 -0.00000 0.00002 0.00002 -0.00409 D62 3.13671 0.00000 -0.00001 0.00001 0.00001 3.13672 D63 -3.13914 -0.00000 0.00002 -0.00003 -0.00002 -3.13916 D64 0.00167 -0.00000 0.00001 -0.00004 -0.00003 0.00164 D65 -0.00316 -0.00000 0.00000 -0.00001 -0.00000 -0.00317 D66 -3.13910 -0.00000 0.00001 -0.00003 -0.00002 -3.13912 D67 3.13921 0.00000 0.00001 -0.00000 0.00001 3.13921 D68 0.00326 -0.00000 0.00001 -0.00003 -0.00001 0.00325 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-8.294356D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3502 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4663 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4602 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3502 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4663 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4073 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4088 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3935 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3984 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3914 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4088 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4073 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3914 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3984 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3935 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.2719 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.5643 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.1559 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.6028 -DE/DX = 0.0001 ! ! A5 A(1,2,29) 119.3376 -DE/DX = 0.0002 ! ! A6 A(3,2,29) 115.763 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 124.6001 -DE/DX = 0.0001 ! ! A8 A(2,3,30) 115.7625 -DE/DX = -0.0001 ! ! A9 A(4,3,30) 119.3409 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 127.2739 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.5602 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.1581 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8736 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3091 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8174 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.2923 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9939 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7131 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.086 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7485 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1654 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4279 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3332 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2379 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4442 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9695 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5847 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.928 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.7712 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2958 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3155 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8694 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8151 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9283 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.775 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2916 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4461 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5794 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9729 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4261 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2405 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3323 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0855 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1631 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7513 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.2946 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9915 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7132 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -179.4633 -DE/DX = -0.001 ! ! D2 D(17,1,2,29) -5.9943 -DE/DX = 0.001 ! ! D3 D(28,1,2,3) -0.5397 -DE/DX = -0.001 ! ! D4 D(28,1,2,29) 172.9292 -DE/DX = 0.001 ! ! D5 D(2,1,17,18) -10.0604 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 169.9307 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 170.9939 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -9.015 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -47.9999 -DE/DX = 0.0041 ! ! D10 D(1,2,3,30) 138.3197 -DE/DX = 0.0021 ! ! D11 D(29,2,3,4) 138.3211 -DE/DX = 0.0021 ! ! D12 D(29,2,3,30) -35.3593 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -179.4769 -DE/DX = -0.001 ! ! D14 D(2,3,4,16) -0.5476 -DE/DX = -0.001 ! ! D15 D(30,3,4,5) -6.0068 -DE/DX = 0.001 ! ! D16 D(30,3,4,16) 172.9225 -DE/DX = 0.001 ! ! D17 D(3,4,5,6) 169.9284 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -10.0689 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -9.0229 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 170.9798 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.3301 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.3544 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.6674 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.6481 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.2377 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.5845 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.7596 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.4181 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1804 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8678 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.8626 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1856 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.2329 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.8606 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7188 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.091 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1394 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.3995 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.7675 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.2286 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.3688 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -178.8128 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9095 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.7279 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.2281 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.5991 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.7631 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.4096 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.3206 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.3579 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.671 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.6504 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.3692 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9028 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -178.8075 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.7261 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.142 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.7667 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.3897 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.235 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.2353 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.7202 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8597 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0958 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1811 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.8573 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8632 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04578353 RMS(Int)= 0.01233793 Iteration 2 RMS(Cart)= 0.00218490 RMS(Int)= 0.01231341 Iteration 3 RMS(Cart)= 0.00001945 RMS(Int)= 0.01231340 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.01231340 Iteration 1 RMS(Cart)= 0.02390901 RMS(Int)= 0.00626344 Iteration 2 RMS(Cart)= 0.01205800 RMS(Int)= 0.00700177 Iteration 3 RMS(Cart)= 0.00611094 RMS(Int)= 0.00784451 Iteration 4 RMS(Cart)= 0.00310379 RMS(Int)= 0.00835794 Iteration 5 RMS(Cart)= 0.00157807 RMS(Int)= 0.00863682 Iteration 6 RMS(Cart)= 0.00080274 RMS(Int)= 0.00878282 Iteration 7 RMS(Cart)= 0.00040845 RMS(Int)= 0.00885811 Iteration 8 RMS(Cart)= 0.00020785 RMS(Int)= 0.00889668 Iteration 9 RMS(Cart)= 0.00010578 RMS(Int)= 0.00891638 Iteration 10 RMS(Cart)= 0.00005383 RMS(Int)= 0.00892642 Iteration 11 RMS(Cart)= 0.00002740 RMS(Int)= 0.00893153 Iteration 12 RMS(Cart)= 0.00001394 RMS(Int)= 0.00893413 Iteration 13 RMS(Cart)= 0.00000710 RMS(Int)= 0.00893546 Iteration 14 RMS(Cart)= 0.00000361 RMS(Int)= 0.00893613 Iteration 15 RMS(Cart)= 0.00000184 RMS(Int)= 0.00893648 Iteration 16 RMS(Cart)= 0.00000094 RMS(Int)= 0.00893665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147385 -0.238828 0.067356 2 6 0 1.064970 0.050229 -0.452352 3 6 0 2.326624 -0.050460 0.276176 4 6 0 2.482734 0.239273 1.585814 5 6 0 3.706012 0.110368 2.383972 6 6 0 3.733680 0.661304 3.678915 7 6 0 4.874046 0.580113 4.475729 8 6 0 6.018101 -0.059886 3.996592 9 6 0 6.006370 -0.620884 2.715424 10 6 0 4.866624 -0.541018 1.921322 11 1 0 4.871582 -1.000235 0.936726 12 1 0 6.889343 -1.130046 2.337160 13 1 0 6.908745 -0.127481 4.615368 14 1 0 4.868471 1.016331 5.471459 15 1 0 2.846020 1.163532 4.057568 16 1 0 1.617964 0.628939 2.122996 17 6 0 -1.450153 -0.110098 -0.593187 18 6 0 -1.629469 0.540128 -1.830293 19 6 0 -2.886948 0.619696 -2.420556 20 6 0 -4.002570 0.059590 -1.789749 21 6 0 -3.845819 -0.579194 -0.558727 22 6 0 -2.585677 -0.660093 0.030719 23 1 0 -2.470044 -1.161410 0.989289 24 1 0 -4.705528 -1.014713 -0.055718 25 1 0 -4.983679 0.126961 -2.251904 26 1 0 -3.000580 1.127954 -3.374880 27 1 0 -0.779081 0.998646 -2.327222 28 1 0 -0.180398 -0.627796 1.085121 29 1 0 1.142465 0.378456 -1.489417 30 1 0 3.185919 -0.379378 -0.309200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350353 0.000000 3 C 2.489941 1.460364 0.000000 4 C 3.074381 2.489962 1.350358 0.000000 5 C 4.509692 3.876010 2.524160 1.466316 0.000000 6 C 5.377385 4.956087 3.750340 2.474682 1.407542 7 C 6.731952 6.251065 4.952093 3.766451 2.441395 8 C 7.313285 6.658734 5.241048 4.289542 2.824055 9 C 6.710211 5.907845 4.451499 3.798934 2.436439 10 C 5.354325 4.520672 3.065739 2.530683 1.409031 11 H 5.150298 4.186084 2.795569 2.768446 2.164836 12 H 7.447270 6.564888 5.121676 4.675229 3.416784 13 H 8.395581 7.737123 6.311129 5.376085 3.910652 14 H 7.479209 7.105738 5.881326 4.625343 3.421207 15 H 5.181591 4.975035 4.005306 2.663795 2.156308 16 H 2.845195 2.696874 2.091537 1.090060 2.167250 17 C 1.466320 2.524160 3.876002 4.509734 5.958030 18 C 2.530695 3.065734 4.520694 5.354485 6.812642 19 C 3.798944 4.451491 5.907859 6.710380 8.173740 20 C 4.289563 5.241058 6.658743 7.313404 8.766115 21 C 3.766463 4.952105 6.251054 6.731978 8.134195 22 C 2.474687 3.750352 4.956067 5.377357 6.761418 23 H 2.663807 4.005337 4.975014 5.181482 6.458036 24 H 4.625345 5.881333 7.105709 7.479186 8.830170 25 H 5.376105 6.311135 7.737131 8.395713 9.848977 26 H 4.675233 5.121656 6.564905 7.447481 8.898215 27 H 2.768462 2.795560 4.186133 5.150527 6.565093 28 H 1.090060 2.091526 2.696825 2.845131 4.163663 29 H 2.113833 1.090523 2.168760 3.357490 4.652611 30 H 3.357448 2.168750 1.090523 2.113830 2.786310 6 7 8 9 10 6 C 0.000000 7 C 1.393534 0.000000 8 C 2.416529 1.395720 0.000000 9 C 2.781625 2.413135 1.398658 0.000000 10 C 2.412110 2.789620 2.421597 1.391401 0.000000 11 H 3.402225 3.875829 3.400227 2.143693 1.086433 12 H 3.868779 3.399933 2.158244 1.087185 2.147386 13 H 3.402964 2.158747 1.086600 2.160443 3.405753 14 H 2.151048 1.087105 2.157575 3.401619 3.876701 15 H 1.087911 2.151308 3.400378 3.869535 3.398805 16 H 2.626440 4.017438 4.831775 4.601210 3.458796 17 C 6.761512 8.134236 8.766037 8.173588 6.812497 18 C 7.689566 9.058875 9.633169 8.962005 7.579098 19 C 9.002111 10.382357 10.997341 10.344488 8.961978 20 C 9.493046 10.877567 11.571943 10.997205 9.633036 21 C 8.771844 10.135373 10.877386 10.382073 9.058629 22 C 7.415505 8.771756 9.492808 9.001803 7.689301 23 H 7.003040 8.314074 9.072256 8.667254 7.421608 24 H 9.379593 10.716610 11.503440 11.071544 9.785662 25 H 10.557106 11.943246 12.653765 12.083658 10.718697 26 H 9.763404 11.132921 11.708380 11.012511 9.629544 27 H 7.520140 8.855120 9.344132 8.607758 7.231506 28 H 4.869246 6.205052 6.871723 6.397971 5.116561 29 H 5.788442 7.039057 7.352569 6.506684 5.133024 30 H 4.157900 5.163908 5.163640 4.142659 2.797522 11 12 13 14 15 11 H 0.000000 12 H 2.459559 0.000000 13 H 4.294665 2.489125 0.000000 14 H 4.962898 4.302870 2.490767 0.000000 15 H 4.304004 4.956689 4.299255 2.472056 0.000000 16 H 3.827202 5.561235 5.897157 4.682742 2.352973 17 C 6.564854 8.898001 9.848885 8.830277 6.458232 18 C 7.231374 9.629502 10.718832 9.785989 7.421964 19 C 8.607572 11.012417 12.083795 11.071935 8.667686 20 C 9.343846 11.708134 12.653748 11.503733 9.072651 21 C 8.854757 11.132534 11.943030 10.716702 8.314324 22 C 7.519791 9.763019 10.556834 9.379572 7.003176 23 H 7.343582 9.455996 10.108370 8.870524 6.563553 24 H 9.628405 11.839773 12.549804 11.239942 8.870725 25 H 10.419409 12.790943 13.735134 12.550146 10.108813 26 H 9.224427 11.642017 12.791204 11.840276 9.456495 27 H 6.824871 9.224561 10.419712 9.628841 7.343984 28 H 5.067863 7.197298 7.935295 6.887249 4.604727 29 H 4.657603 7.067169 8.412750 7.921098 5.855552 30 H 2.186151 4.613251 6.178533 6.180211 4.643789 16 17 18 19 20 16 H 0.000000 17 C 4.163792 0.000000 18 C 5.116855 1.409034 0.000000 19 C 6.398295 2.436443 1.391400 0.000000 20 C 6.871982 2.824073 2.421605 1.398661 0.000000 21 C 6.205171 2.441404 2.789618 2.413127 1.395719 22 C 4.869274 1.407540 2.412100 2.781613 2.416533 23 H 4.604612 2.156309 3.398800 3.869521 3.400372 24 H 6.887303 3.421209 3.876698 3.401616 2.157578 25 H 7.935579 3.910670 3.405757 2.160443 1.086600 26 H 7.197681 3.416783 2.147378 1.087185 2.158246 27 H 5.068229 2.164838 1.086433 2.143692 3.400233 28 H 2.427071 2.167258 3.458828 4.601241 4.831809 29 H 3.652173 2.786320 2.797490 4.142630 5.163648 30 H 3.064436 4.652560 5.132950 6.506587 7.352489 21 22 23 24 25 21 C 0.000000 22 C 1.393538 0.000000 23 H 2.151299 1.087910 0.000000 24 H 1.087104 2.151045 2.472034 0.000000 25 H 2.158756 3.402974 4.299255 2.490787 0.000000 26 H 3.399926 3.868767 4.956675 4.302872 2.489125 27 H 3.875827 3.402218 4.304003 4.962895 4.294665 28 H 4.017450 2.626438 2.352957 4.682737 5.897194 29 H 5.163937 4.157937 4.643855 6.180245 6.178533 30 H 7.039000 5.788408 5.855558 7.921038 8.412657 26 27 28 29 30 26 H 0.000000 27 H 2.459546 0.000000 28 H 5.561267 3.827246 0.000000 29 H 4.613192 2.186068 3.064433 0.000000 30 H 7.067051 4.657530 3.652113 2.478493 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2580978 0.1532740 0.1474754 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.7642096370 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.001967 0.002335 -0.003420 Rot= 1.000000 -0.000218 -0.000000 0.000374 Ang= -0.05 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) = -618.110482616 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001108183 0.001943045 0.000264976 2 6 0.001533492 0.001334261 0.000740535 3 6 -0.001408322 -0.001334375 -0.000952453 4 6 0.000324529 -0.001946529 0.001084303 5 6 -0.000402735 0.000412455 -0.000356060 6 6 0.000059634 -0.000016179 0.000063950 7 6 0.000022414 -0.000092367 0.000005848 8 6 -0.000080862 0.000007806 -0.000065405 9 6 -0.000031189 0.000038373 0.000071040 10 6 0.000054372 -0.000064067 0.000015700 11 1 0.000021815 0.000126253 0.000163384 12 1 -0.000099736 0.000071659 0.000074925 13 1 -0.000006234 0.000005754 -0.000012038 14 1 0.000030714 -0.000068786 -0.000138575 15 1 0.000110308 -0.000040121 -0.000090186 16 1 0.000531842 0.000574605 -0.000085982 17 6 0.000509162 -0.000407360 0.000169104 18 6 -0.000041091 0.000069309 -0.000039092 19 6 -0.000045609 -0.000034589 0.000065352 20 6 0.000098166 -0.000007082 0.000038458 21 6 -0.000011991 0.000087141 -0.000014505 22 6 -0.000088553 0.000011129 -0.000025400 23 1 0.000022712 0.000041509 -0.000141067 24 1 0.000104062 0.000069914 -0.000095120 25 1 0.000013626 -0.000006360 -0.000000145 26 1 -0.000015353 -0.000072869 0.000122927 27 1 -0.000151208 -0.000128212 0.000064917 28 1 -0.000191117 -0.000575705 -0.000501537 29 1 -0.000108027 -0.002263559 -0.000346287 30 1 0.000353362 0.002264946 -0.000081567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264946 RMS 0.000600673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001900556 RMS 0.000328768 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 28 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00170 0.00193 0.01348 0.01591 0.01641 Eigenvalues --- 0.01754 0.01757 0.01763 0.01763 0.01913 Eigenvalues --- 0.02013 0.02115 0.02156 0.02224 0.02341 Eigenvalues --- 0.02423 0.02435 0.02508 0.02607 0.02655 Eigenvalues --- 0.02677 0.02703 0.02766 0.02837 0.03027 Eigenvalues --- 0.03180 0.11487 0.12024 0.12169 0.13086 Eigenvalues --- 0.13780 0.14284 0.14411 0.15196 0.15741 Eigenvalues --- 0.15856 0.15957 0.15992 0.16011 0.16038 Eigenvalues --- 0.16319 0.17017 0.19658 0.20894 0.21642 Eigenvalues --- 0.21938 0.22148 0.22222 0.22413 0.23080 Eigenvalues --- 0.23848 0.25314 0.31991 0.32647 0.33061 Eigenvalues --- 0.33807 0.34602 0.34789 0.34800 0.34808 Eigenvalues --- 0.34816 0.34816 0.34826 0.34833 0.34849 Eigenvalues --- 0.34873 0.34901 0.35011 0.35174 0.35851 Eigenvalues --- 0.36568 0.38343 0.38511 0.40219 0.40778 Eigenvalues --- 0.41919 0.42199 0.43145 0.44230 0.47477 Eigenvalues --- 0.49378 0.60873 0.641801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-5.89068013D-04 EMin= 1.69937561D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03928306 RMS(Int)= 0.00045540 Iteration 2 RMS(Cart)= 0.00171339 RMS(Int)= 0.00012502 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00012502 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000634 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000675 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000697 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55180 0.00056 0.00000 0.00264 0.00264 2.55444 R2 2.77094 -0.00045 0.00000 -0.00296 -0.00296 2.76798 R3 2.05992 -0.00026 0.00000 -0.00058 -0.00058 2.05933 R4 2.75969 -0.00060 0.00000 -0.00733 -0.00733 2.75236 R5 2.06079 -0.00036 0.00000 -0.00091 -0.00091 2.05988 R6 2.55181 0.00056 0.00000 0.00265 0.00265 2.55445 R7 2.06079 -0.00036 0.00000 -0.00100 -0.00100 2.05978 R8 2.77094 -0.00045 0.00000 -0.00275 -0.00275 2.76818 R9 2.05992 -0.00026 0.00000 -0.00067 -0.00067 2.05924 R10 2.65987 -0.00007 0.00000 0.00047 0.00047 2.66034 R11 2.66268 -0.00007 0.00000 0.00015 0.00015 2.66283 R12 2.63340 -0.00008 0.00000 -0.00054 -0.00054 2.63286 R13 2.05585 -0.00014 0.00000 -0.00037 -0.00037 2.05549 R14 2.63753 -0.00022 0.00000 -0.00016 -0.00016 2.63736 R15 2.05433 -0.00015 0.00000 -0.00041 -0.00041 2.05392 R16 2.64308 -0.00022 0.00000 -0.00052 -0.00052 2.64257 R17 2.05338 -0.00001 0.00000 -0.00005 -0.00005 2.05333 R18 2.62937 -0.00008 0.00000 -0.00015 -0.00015 2.62921 R19 2.05448 -0.00014 0.00000 -0.00037 -0.00037 2.05411 R20 2.05306 -0.00020 0.00000 -0.00050 -0.00050 2.05256 R21 2.66269 -0.00007 0.00000 0.00042 0.00042 2.66311 R22 2.65987 -0.00007 0.00000 0.00021 0.00021 2.66008 R23 2.62937 -0.00009 0.00000 -0.00042 -0.00042 2.62895 R24 2.05306 -0.00020 0.00000 -0.00053 -0.00053 2.05253 R25 2.64309 -0.00022 0.00000 -0.00023 -0.00023 2.64286 R26 2.05448 -0.00014 0.00000 -0.00039 -0.00039 2.05409 R27 2.63753 -0.00022 0.00000 -0.00047 -0.00047 2.63705 R28 2.05338 -0.00001 0.00000 -0.00004 -0.00004 2.05333 R29 2.63341 -0.00009 0.00000 -0.00027 -0.00027 2.63313 R30 2.05433 -0.00015 0.00000 -0.00041 -0.00041 2.05392 R31 2.05585 -0.00014 0.00000 -0.00036 -0.00036 2.05549 A1 2.22119 0.00008 0.00000 -0.00066 -0.00067 2.22052 A2 2.05208 0.00022 0.00000 0.00235 0.00233 2.05441 A3 2.00978 -0.00031 0.00000 -0.00184 -0.00185 2.00793 A4 2.17595 0.00111 0.00000 0.00997 0.00936 2.18531 A5 2.08774 -0.00086 0.00000 -0.00770 -0.00830 2.07944 A6 2.01947 -0.00025 0.00000 -0.00269 -0.00331 2.01616 A7 2.17597 0.00110 0.00000 0.01034 0.00972 2.18569 A8 2.01946 -0.00024 0.00000 -0.00294 -0.00356 2.01590 A9 2.08773 -0.00086 0.00000 -0.00781 -0.00842 2.07931 A10 2.22119 0.00010 0.00000 -0.00126 -0.00127 2.21991 A11 2.05209 0.00021 0.00000 0.00269 0.00268 2.05477 A12 2.00977 -0.00031 0.00000 -0.00158 -0.00159 2.00818 A13 2.07461 -0.00001 0.00000 0.00004 0.00004 2.07466 A14 2.15206 0.00015 0.00000 0.00074 0.00074 2.15280 A15 2.05651 -0.00014 0.00000 -0.00078 -0.00078 2.05573 A16 2.11687 0.00006 0.00000 0.00035 0.00035 2.11722 A17 2.07701 -0.00006 0.00000 -0.00042 -0.00042 2.07659 A18 2.08930 0.00000 0.00000 0.00007 0.00007 2.08937 A19 2.09578 0.00003 0.00000 0.00020 0.00020 2.09597 A20 2.08996 0.00002 0.00000 0.00008 0.00008 2.09004 A21 2.09744 -0.00005 0.00000 -0.00027 -0.00027 2.09717 A22 2.08461 -0.00004 0.00000 -0.00030 -0.00030 2.08431 A23 2.10006 0.00002 0.00000 0.00013 0.00013 2.10019 A24 2.09850 0.00002 0.00000 0.00017 0.00017 2.09866 A25 2.10206 0.00006 0.00000 0.00027 0.00027 2.10233 A26 2.09409 -0.00006 0.00000 -0.00013 -0.00013 2.09396 A27 2.08700 0.00000 0.00000 -0.00014 -0.00014 2.08686 A28 2.11047 0.00004 0.00000 0.00026 0.00026 2.11073 A29 2.09062 -0.00001 0.00000 -0.00011 -0.00011 2.09051 A30 2.08200 -0.00002 0.00000 -0.00015 -0.00015 2.08184 A31 2.15207 0.00015 0.00000 0.00084 0.00084 2.15291 A32 2.07462 -0.00001 0.00000 -0.00002 -0.00002 2.07460 A33 2.05649 -0.00014 0.00000 -0.00082 -0.00082 2.05567 A34 2.11048 0.00003 0.00000 0.00024 0.00024 2.11071 A35 2.09062 -0.00001 0.00000 -0.00025 -0.00025 2.09037 A36 2.08200 -0.00002 0.00000 0.00002 0.00002 2.08201 A37 2.10207 0.00006 0.00000 0.00030 0.00030 2.10238 A38 2.08699 0.00000 0.00000 0.00014 0.00014 2.08714 A39 2.09409 -0.00006 0.00000 -0.00045 -0.00045 2.09364 A40 2.08459 -0.00004 0.00000 -0.00031 -0.00031 2.08428 A41 2.09849 0.00002 0.00000 0.00008 0.00008 2.09858 A42 2.10008 0.00002 0.00000 0.00023 0.00023 2.10031 A43 2.09578 0.00003 0.00000 0.00017 0.00017 2.09595 A44 2.09745 -0.00005 0.00000 -0.00017 -0.00017 2.09728 A45 2.08995 0.00002 0.00000 0.00000 0.00000 2.08995 A46 2.11688 0.00006 0.00000 0.00041 0.00041 2.11729 A47 2.07701 -0.00006 0.00000 -0.00033 -0.00033 2.07669 A48 2.08928 0.00000 0.00000 -0.00009 -0.00009 2.08919 D1 3.09785 0.00039 0.00000 0.02907 0.02899 3.12685 D2 -0.05151 -0.00025 0.00000 -0.03916 -0.03907 -0.09058 D3 -0.06255 -0.00007 0.00000 0.01911 0.01902 -0.04353 D4 3.07127 -0.00070 0.00000 -0.04912 -0.04905 3.02222 D5 -0.17564 -0.00020 0.00000 -0.00373 -0.00373 -0.17936 D6 2.96582 -0.00016 0.00000 -0.00273 -0.00273 2.96310 D7 2.98438 0.00024 0.00000 0.00599 0.00598 2.99036 D8 -0.15734 0.00028 0.00000 0.00699 0.00698 -0.15036 D9 -0.62832 0.00067 0.00000 0.00000 0.00000 -0.62832 D10 2.52068 0.00129 0.00000 0.06610 0.06614 2.58682 D11 2.52077 0.00128 0.00000 0.06585 0.06590 2.58667 D12 -0.61341 0.00190 0.00000 0.13195 0.13204 -0.48138 D13 3.09766 0.00039 0.00000 0.02981 0.02973 3.12739 D14 -0.06268 -0.00006 0.00000 0.01965 0.01957 -0.04311 D15 -0.05161 -0.00024 0.00000 -0.03868 -0.03859 -0.09021 D16 3.07123 -0.00070 0.00000 -0.04883 -0.04876 3.02247 D17 2.96563 -0.00016 0.00000 -0.00451 -0.00450 2.96113 D18 -0.17592 -0.00020 0.00000 -0.00550 -0.00549 -0.18141 D19 -0.15760 0.00028 0.00000 0.00540 0.00539 -0.15221 D20 2.98403 0.00024 0.00000 0.00441 0.00440 2.98843 D21 -3.12991 -0.00005 0.00000 -0.00077 -0.00077 -3.13068 D22 0.00615 -0.00004 0.00000 -0.00105 -0.00105 0.00509 D23 0.01164 -0.00002 0.00000 0.00016 0.00016 0.01180 D24 -3.13548 -0.00001 0.00000 -0.00012 -0.00012 -3.13560 D25 3.12830 0.00004 0.00000 0.00018 0.00018 3.12848 D26 -0.02775 0.00005 0.00000 -0.00031 -0.00031 -0.02806 D27 -0.01325 0.00000 0.00000 -0.00080 -0.00080 -0.01405 D28 3.11389 0.00002 0.00000 -0.00129 -0.00129 3.11260 D29 -0.00314 0.00002 0.00000 0.00038 0.00038 -0.00276 D30 3.13926 0.00001 0.00000 -0.00029 -0.00029 3.13897 D31 -3.13917 0.00001 0.00000 0.00067 0.00067 -3.13850 D32 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D33 -0.00406 -0.00001 0.00000 -0.00030 -0.00030 -0.00437 D34 -3.13916 -0.00001 0.00000 -0.00027 -0.00027 -3.13943 D35 3.13672 0.00001 0.00000 0.00037 0.00037 3.13708 D36 0.00162 0.00000 0.00000 0.00041 0.00041 0.00203 D37 0.00243 -0.00001 0.00000 -0.00033 -0.00033 0.00211 D38 -3.13104 -0.00000 0.00000 0.00049 0.00049 -3.13055 D39 3.13754 -0.00000 0.00000 -0.00036 -0.00036 3.13717 D40 0.00406 0.00000 0.00000 0.00045 0.00045 0.00451 D41 0.00643 0.00001 0.00000 0.00089 0.00089 0.00732 D42 -3.12078 -0.00001 0.00000 0.00139 0.00139 -3.11939 D43 3.13994 0.00001 0.00000 0.00008 0.00008 3.14002 D44 0.01273 -0.00001 0.00000 0.00057 0.00057 0.01331 D45 3.12814 0.00004 0.00000 0.00010 0.00010 3.12824 D46 -0.02787 0.00006 0.00000 0.00009 0.00009 -0.02778 D47 -0.01333 0.00000 0.00000 -0.00089 -0.00089 -0.01421 D48 3.11385 0.00002 0.00000 -0.00090 -0.00090 3.11296 D49 -3.12975 -0.00005 0.00000 -0.00053 -0.00053 -3.13028 D50 0.00624 -0.00004 0.00000 -0.00084 -0.00084 0.00540 D51 0.01171 -0.00002 0.00000 0.00042 0.00042 0.01213 D52 -3.13547 -0.00001 0.00000 0.00010 0.00010 -3.13537 D53 0.00646 0.00001 0.00000 0.00090 0.00090 0.00736 D54 3.13995 0.00001 0.00000 0.00062 0.00062 3.14057 D55 -3.12079 -0.00001 0.00000 0.00091 0.00091 -3.11987 D56 0.01270 -0.00001 0.00000 0.00063 0.00063 0.01333 D57 0.00246 -0.00001 0.00000 -0.00041 -0.00041 0.00205 D58 3.13753 -0.00000 0.00000 -0.00033 -0.00033 3.13720 D59 -3.13100 -0.00000 0.00000 -0.00013 -0.00013 -3.13113 D60 0.00408 0.00000 0.00000 -0.00005 -0.00005 0.00403 D61 -0.00409 -0.00001 0.00000 -0.00006 -0.00006 -0.00416 D62 3.13671 0.00001 0.00000 0.00026 0.00026 3.13698 D63 -3.13916 -0.00001 0.00000 -0.00014 -0.00014 -3.13930 D64 0.00164 0.00000 0.00000 0.00018 0.00018 0.00183 D65 -0.00317 0.00002 0.00000 0.00005 0.00005 -0.00312 D66 -3.13912 0.00001 0.00000 0.00037 0.00037 -3.13876 D67 3.13921 0.00001 0.00000 -0.00028 -0.00028 3.13893 D68 0.00325 -0.00000 0.00000 0.00004 0.00004 0.00329 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.108460 0.001800 NO RMS Displacement 0.038011 0.001200 NO Predicted change in Energy=-3.062184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176814 -0.218632 0.094250 2 6 0 1.045171 0.058920 -0.412649 3 6 0 2.302093 -0.058459 0.313793 4 6 0 2.473340 0.218617 1.625720 5 6 0 3.710203 0.100380 2.401609 6 6 0 3.751841 0.640854 3.700850 7 6 0 4.905636 0.568467 4.478449 8 6 0 6.050468 -0.051571 3.975754 9 6 0 6.025494 -0.601831 2.690424 10 6 0 4.872087 -0.531544 1.915517 11 1 0 4.867268 -0.983543 0.927877 12 1 0 6.908802 -1.095894 2.293920 13 1 0 6.951808 -0.112015 4.579557 14 1 0 4.910438 0.996446 5.477518 15 1 0 2.863974 1.128054 4.097660 16 1 0 1.614867 0.596535 2.180391 17 6 0 -1.467207 -0.100283 -0.588672 18 6 0 -1.627282 0.530396 -1.838722 19 6 0 -2.875099 0.600501 -2.449803 20 6 0 -4.000926 0.051381 -1.827795 21 6 0 -3.863786 -0.567292 -0.584506 22 6 0 -2.613221 -0.639352 0.025775 23 1 0 -2.513074 -1.125364 0.993706 24 1 0 -4.731402 -0.994281 -0.088272 25 1 0 -4.974555 0.111734 -2.306392 26 1 0 -2.973650 1.093023 -3.413768 27 1 0 -0.769326 0.981023 -2.329204 28 1 0 -0.227994 -0.597200 1.114851 29 1 0 1.134332 0.330721 -1.464486 30 1 0 3.168858 -0.329791 -0.288849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351750 0.000000 3 C 2.493759 1.456485 0.000000 4 C 3.091909 2.494016 1.351758 0.000000 5 C 4.531510 3.876102 2.523288 1.464860 0.000000 6 C 5.401908 4.958385 3.750062 2.473664 1.407791 7 C 6.758108 6.251853 4.951347 3.765172 2.441604 8 C 7.339825 6.657574 5.240260 4.288533 2.824511 9 C 6.734656 5.905021 4.450545 3.797965 2.436614 10 C 5.376461 4.518218 3.064996 2.529963 1.409108 11 H 5.169409 4.182364 2.795175 2.768224 2.164618 12 H 7.470883 6.560585 5.120444 4.674158 3.416680 13 H 8.422981 7.735613 6.310267 5.375049 3.911083 14 H 7.505740 7.107272 5.880506 4.623940 3.421216 15 H 5.204541 4.979355 4.005143 2.662735 2.156109 16 H 2.868205 2.708771 2.094155 1.089705 2.164611 17 C 1.464753 2.523564 3.876057 4.531350 5.982276 18 C 2.530075 3.065612 4.518856 5.377235 6.830378 19 C 3.797884 4.451048 5.905506 6.735096 8.194665 20 C 4.288473 5.240782 6.657816 7.339677 8.794986 21 C 3.765107 4.951720 6.251712 6.757360 8.168720 22 C 2.473413 3.750151 4.957893 5.400836 6.795402 23 H 2.662573 4.005180 4.978594 5.202889 6.497217 24 H 4.623766 5.880752 7.106860 7.504478 8.868962 25 H 5.374992 6.310796 7.735886 8.422829 9.878786 26 H 4.674283 5.121231 6.561561 7.471996 8.915035 27 H 2.768279 2.795686 4.183249 5.170838 6.574368 28 H 1.089753 2.093967 2.708002 2.867708 4.201400 29 H 2.109633 1.090040 2.162730 3.369700 4.651328 30 H 3.369369 2.162515 1.089991 2.109519 2.777889 6 7 8 9 10 6 C 0.000000 7 C 1.393249 0.000000 8 C 2.416343 1.395633 0.000000 9 C 2.781138 2.412615 1.398386 0.000000 10 C 2.411821 2.789224 2.421473 1.391320 0.000000 11 H 3.401797 3.875147 3.399719 2.143307 1.086167 12 H 3.868093 3.399255 2.157756 1.086989 2.147065 13 H 3.402753 2.158726 1.086575 2.160278 3.405636 14 H 2.150661 1.086890 2.157152 3.400843 3.876090 15 H 1.087717 2.150935 3.400017 3.868853 3.398312 16 H 2.623055 4.013853 4.828864 4.598897 3.457196 17 C 6.796157 8.169215 8.794987 8.194181 6.829612 18 C 7.722307 9.087745 9.648558 8.964379 7.580490 19 C 9.041488 10.418327 11.017202 10.348338 8.964175 20 C 9.540377 10.925335 11.606994 11.016810 9.647930 21 C 8.821659 10.189515 10.924943 10.417496 9.086631 22 C 7.460504 8.821470 9.539776 9.040419 7.720919 23 H 7.049633 8.369573 9.131260 8.721244 7.466121 24 H 9.433797 10.778201 11.560871 11.116924 9.821216 25 H 10.607398 11.994200 12.690278 12.102827 10.732878 26 H 9.800738 11.164470 11.719635 11.005376 9.622686 27 H 7.544416 8.872403 9.344964 8.594864 7.220184 28 H 4.905023 6.247137 6.921096 6.448920 5.162965 29 H 5.798985 7.042565 7.342394 6.485090 5.112605 30 H 4.147255 5.152708 5.154408 4.136478 2.793013 11 12 13 14 15 11 H 0.000000 12 H 2.458975 0.000000 13 H 4.294139 2.488775 0.000000 14 H 4.962001 4.301935 2.490424 0.000000 15 H 4.303434 4.955809 4.298881 2.471709 0.000000 16 H 3.826689 5.559042 5.894148 4.678864 2.349192 17 C 6.573100 8.913928 9.878793 8.869940 6.498434 18 C 7.219783 9.622281 10.733489 9.822747 7.467878 19 C 8.594310 11.004789 12.103210 11.118174 8.722646 20 C 9.343964 11.718658 12.690282 11.561711 9.132201 21 C 8.870844 11.163037 11.993827 10.778702 8.370163 22 C 7.542544 9.799073 10.606828 9.434129 7.050081 23 H 7.381998 9.511213 10.171981 8.928336 6.604928 24 H 9.652312 11.881898 12.612074 11.309557 8.928386 25 H 10.417370 12.799820 13.773325 12.612892 10.172872 26 H 9.200109 11.620324 12.800784 11.883734 9.513182 27 H 6.799948 9.200028 10.418331 9.654267 7.384245 28 H 5.113308 7.250707 7.986811 6.926475 4.629678 29 H 4.624446 7.036004 8.400565 7.930548 5.879189 30 H 2.189158 4.609207 6.169240 6.167901 4.632464 16 17 18 19 20 16 H 0.000000 17 C 4.201481 0.000000 18 C 5.164220 1.409257 0.000000 19 C 6.449691 2.436610 1.391180 0.000000 20 C 6.920974 2.824564 2.421520 1.398540 0.000000 21 C 6.246181 2.441660 2.789251 2.412587 1.395468 22 C 4.903724 1.407653 2.411790 2.781061 2.416311 23 H 4.627424 2.156049 3.398355 3.868776 3.399897 24 H 6.924785 3.421198 3.876115 3.400885 2.157068 25 H 7.986659 3.911138 3.405617 2.160364 1.086577 26 H 7.252282 3.416799 2.147097 1.086976 2.157689 27 H 5.115531 2.164651 1.086152 2.143273 3.399836 28 H 2.440597 2.164386 3.457322 4.598741 4.828545 29 H 3.686014 2.778637 2.794000 4.137532 5.155667 30 H 3.061064 4.651416 5.113217 6.485721 7.342987 21 22 23 24 25 21 C 0.000000 22 C 1.393394 0.000000 23 H 2.150958 1.087717 0.000000 24 H 1.086888 2.150737 2.471606 0.000000 25 H 2.158651 3.402797 4.298830 2.490471 0.000000 26 H 3.399075 3.868008 4.955724 4.301796 2.488540 27 H 3.875168 3.401689 4.303400 4.962020 4.294197 28 H 4.013439 2.622436 2.348452 4.678232 5.893838 29 H 5.153831 4.148020 4.633191 6.168989 6.170515 30 H 7.042862 5.798901 5.878966 7.930692 8.401226 26 27 28 29 30 26 H 0.000000 27 H 2.459241 0.000000 28 H 5.559125 3.826924 0.000000 29 H 4.610458 2.189645 3.061037 0.000000 30 H 7.037039 4.624995 3.685172 2.440838 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2963890 0.1523717 0.1465708 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2387231826 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001626 0.000816 0.002795 Rot= 1.000000 -0.000072 0.000006 0.000128 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.110773452 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098991 0.001840564 0.000630980 2 6 -0.000041596 -0.003718590 -0.000924621 3 6 0.000804917 0.003721727 -0.000475613 4 6 -0.000401810 -0.001865923 0.000363489 5 6 -0.000105954 0.000113112 0.000038181 6 6 -0.000016619 -0.000020293 -0.000017618 7 6 0.000067204 0.000009652 0.000007594 8 6 -0.000012796 0.000040229 0.000034933 9 6 -0.000061985 -0.000037417 -0.000046608 10 6 0.000088123 -0.000054408 -0.000003349 11 1 -0.000003109 0.000020542 -0.000001371 12 1 0.000008910 0.000010081 0.000009359 13 1 -0.000000738 -0.000003691 0.000001240 14 1 -0.000001987 -0.000011896 0.000002244 15 1 -0.000002743 -0.000005145 0.000000025 16 1 -0.000044327 -0.000046837 0.000079561 17 6 0.000023038 -0.000045839 -0.000015777 18 6 0.000040603 -0.000000907 0.000004003 19 6 -0.000071875 -0.000006299 0.000022354 20 6 0.000038820 0.000015477 -0.000074758 21 6 0.000036684 -0.000018092 0.000075568 22 6 -0.000116566 -0.000033345 -0.000004766 23 1 0.000010929 -0.000000101 -0.000002659 24 1 -0.000002234 0.000008854 0.000000236 25 1 0.000001009 -0.000001301 0.000002173 26 1 0.000012315 0.000017560 -0.000002125 27 1 0.000005285 -0.000007372 -0.000006788 28 1 -0.000048499 0.000072767 0.000063674 29 1 -0.000084466 0.000033275 0.000115688 30 1 -0.000021543 -0.000026384 0.000124752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721727 RMS 0.000642348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043206 RMS 0.000243524 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 28 out of 31 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= -2.91D-04 DEPred=-3.06D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.2105D+00 5.7784D-01 Trust test= 9.50D-01 RLast= 1.93D-01 DXMaxT set to 7.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00193 0.01397 0.01590 0.01642 Eigenvalues --- 0.01754 0.01757 0.01763 0.01764 0.01915 Eigenvalues --- 0.02015 0.02115 0.02157 0.02224 0.02345 Eigenvalues --- 0.02425 0.02434 0.02508 0.02607 0.02655 Eigenvalues --- 0.02685 0.02703 0.02773 0.02839 0.03027 Eigenvalues --- 0.03180 0.11477 0.12017 0.12176 0.13094 Eigenvalues --- 0.13786 0.14255 0.14414 0.15199 0.15742 Eigenvalues --- 0.15867 0.15958 0.15996 0.16014 0.16041 Eigenvalues --- 0.16462 0.17018 0.19664 0.20894 0.21639 Eigenvalues --- 0.21938 0.22148 0.22222 0.22413 0.23079 Eigenvalues --- 0.23848 0.25314 0.31986 0.32651 0.33071 Eigenvalues --- 0.33805 0.34587 0.34788 0.34800 0.34808 Eigenvalues --- 0.34816 0.34816 0.34826 0.34833 0.34849 Eigenvalues --- 0.34873 0.34893 0.35011 0.35177 0.35851 Eigenvalues --- 0.36575 0.38341 0.38509 0.40219 0.40778 Eigenvalues --- 0.41919 0.42200 0.43146 0.44230 0.47477 Eigenvalues --- 0.49380 0.60853 0.641801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.11161359D-06 EMin= 1.69969290D-03 Quartic linear search produced a step of -0.01464. Iteration 1 RMS(Cart)= 0.00573198 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 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 2.55444 0.00003 -0.00004 0.00016 0.00012 2.55456 R2 2.76798 0.00001 0.00004 0.00006 0.00010 2.76808 R3 2.05933 0.00004 0.00001 0.00009 0.00010 2.05943 R4 2.75236 0.00016 0.00011 0.00042 0.00052 2.75288 R5 2.05988 -0.00011 0.00001 -0.00039 -0.00037 2.05950 R6 2.55445 0.00001 -0.00004 0.00012 0.00008 2.55454 R7 2.05978 -0.00008 0.00001 -0.00032 -0.00031 2.05948 R8 2.76818 -0.00003 0.00004 -0.00014 -0.00010 2.76808 R9 2.05924 0.00006 0.00001 0.00017 0.00018 2.05942 R10 2.66034 -0.00000 -0.00001 -0.00006 -0.00007 2.66027 R11 2.66283 0.00006 -0.00000 0.00027 0.00027 2.66309 R12 2.63286 0.00004 0.00001 0.00015 0.00015 2.63301 R13 2.05549 -0.00000 0.00001 -0.00000 0.00000 2.05549 R14 2.63736 -0.00003 0.00000 -0.00018 -0.00017 2.63719 R15 2.05392 -0.00000 0.00001 -0.00002 -0.00001 2.05391 R16 2.64257 0.00003 0.00001 0.00016 0.00017 2.64273 R17 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 R18 2.62921 -0.00004 0.00000 -0.00021 -0.00021 2.62901 R19 2.05411 -0.00000 0.00001 -0.00001 -0.00001 2.05410 R20 2.05256 -0.00001 0.00001 -0.00003 -0.00003 2.05253 R21 2.66311 -0.00000 -0.00001 -0.00002 -0.00002 2.66309 R22 2.66008 0.00007 -0.00000 0.00020 0.00020 2.66027 R23 2.62895 0.00002 0.00001 0.00007 0.00007 2.62902 R24 2.05253 0.00000 0.00001 -0.00001 -0.00000 2.05253 R25 2.64286 -0.00004 0.00000 -0.00014 -0.00013 2.64272 R26 2.05409 0.00001 0.00001 0.00001 0.00002 2.05411 R27 2.63705 0.00006 0.00001 0.00016 0.00016 2.63721 R28 2.05333 -0.00000 0.00000 -0.00001 -0.00000 2.05333 R29 2.63313 -0.00004 0.00000 -0.00015 -0.00015 2.63298 R30 2.05392 -0.00000 0.00001 -0.00001 -0.00001 2.05391 R31 2.05549 -0.00000 0.00001 -0.00001 -0.00001 2.05548 A1 2.22052 -0.00005 0.00001 -0.00009 -0.00008 2.22044 A2 2.05441 0.00006 -0.00003 0.00039 0.00036 2.05477 A3 2.00793 -0.00002 0.00003 -0.00029 -0.00026 2.00767 A4 2.18531 -0.00010 -0.00014 -0.00058 -0.00070 2.18460 A5 2.07944 0.00005 0.00012 -0.00028 -0.00015 2.07930 A6 2.01616 0.00011 0.00005 0.00080 0.00086 2.01702 A7 2.18569 -0.00017 -0.00014 -0.00107 -0.00120 2.18449 A8 2.01590 0.00016 0.00005 0.00106 0.00112 2.01701 A9 2.07931 0.00007 0.00012 -0.00003 0.00010 2.07941 A10 2.21991 0.00006 0.00002 0.00071 0.00073 2.22064 A11 2.05477 0.00001 -0.00004 0.00003 -0.00001 2.05476 A12 2.00818 -0.00007 0.00002 -0.00072 -0.00070 2.00749 A13 2.07466 0.00003 -0.00000 -0.00001 -0.00001 2.07465 A14 2.15280 -0.00002 -0.00001 0.00013 0.00012 2.15292 A15 2.05573 -0.00001 0.00001 -0.00013 -0.00012 2.05561 A16 2.11722 0.00001 -0.00001 0.00009 0.00009 2.11730 A17 2.07659 -0.00001 0.00001 -0.00001 -0.00001 2.07658 A18 2.08937 -0.00000 -0.00000 -0.00008 -0.00008 2.08929 A19 2.09597 -0.00000 -0.00000 -0.00002 -0.00002 2.09595 A20 2.09004 0.00000 -0.00000 -0.00003 -0.00003 2.09001 A21 2.09717 -0.00000 0.00000 0.00005 0.00006 2.09723 A22 2.08431 0.00000 0.00000 -0.00002 -0.00002 2.08429 A23 2.10019 -0.00000 -0.00000 0.00008 0.00008 2.10027 A24 2.09866 -0.00000 -0.00000 -0.00006 -0.00006 2.09861 A25 2.10233 0.00001 -0.00000 0.00006 0.00006 2.10239 A26 2.09396 -0.00002 0.00000 -0.00018 -0.00018 2.09378 A27 2.08686 0.00001 0.00000 0.00013 0.00013 2.08699 A28 2.11073 -0.00000 -0.00000 0.00002 0.00001 2.11075 A29 2.09051 -0.00001 0.00000 0.00003 0.00003 2.09054 A30 2.08184 0.00001 0.00000 -0.00003 -0.00003 2.08181 A31 2.15291 -0.00006 -0.00001 -0.00016 -0.00017 2.15274 A32 2.07460 0.00006 0.00000 0.00018 0.00018 2.07478 A33 2.05567 0.00000 0.00001 -0.00002 -0.00001 2.05567 A34 2.11071 -0.00000 -0.00000 0.00002 0.00002 2.11073 A35 2.09037 0.00000 0.00000 0.00004 0.00005 2.09041 A36 2.08201 0.00000 -0.00000 -0.00006 -0.00006 2.08195 A37 2.10238 0.00000 -0.00000 -0.00002 -0.00002 2.10236 A38 2.08714 -0.00002 -0.00000 -0.00010 -0.00010 2.08703 A39 2.09364 0.00001 0.00001 0.00012 0.00013 2.09377 A40 2.08428 0.00001 0.00000 0.00004 0.00004 2.08432 A41 2.09858 -0.00000 -0.00000 0.00009 0.00009 2.09867 A42 2.10031 -0.00001 -0.00000 -0.00013 -0.00013 2.10018 A43 2.09595 -0.00000 -0.00000 0.00001 0.00000 2.09596 A44 2.09728 -0.00000 0.00000 -0.00013 -0.00013 2.09715 A45 2.08995 0.00001 -0.00000 0.00012 0.00012 2.09008 A46 2.11729 -0.00001 -0.00001 -0.00002 -0.00003 2.11726 A47 2.07669 -0.00001 0.00000 -0.00013 -0.00013 2.07656 A48 2.08919 0.00001 0.00000 0.00015 0.00016 2.08935 D1 3.12685 -0.00046 -0.00042 0.00192 0.00149 3.12834 D2 -0.09058 0.00057 0.00057 0.00113 0.00170 -0.08889 D3 -0.04353 -0.00044 -0.00028 0.00261 0.00234 -0.04120 D4 3.02222 0.00059 0.00072 0.00182 0.00254 3.02476 D5 -0.17936 0.00001 0.00005 0.00177 0.00182 -0.17754 D6 2.96310 0.00001 0.00004 0.00196 0.00200 2.96510 D7 2.99036 -0.00001 -0.00009 0.00108 0.00099 2.99136 D8 -0.15036 -0.00001 -0.00010 0.00127 0.00117 -0.14920 D9 -0.62832 0.00204 -0.00000 0.00000 0.00000 -0.62832 D10 2.58682 0.00104 -0.00097 0.00071 -0.00026 2.58656 D11 2.58667 0.00104 -0.00096 0.00081 -0.00016 2.58651 D12 -0.48138 0.00004 -0.00193 0.00152 -0.00042 -0.48179 D13 3.12739 -0.00048 -0.00044 0.00156 0.00112 3.12851 D14 -0.04311 -0.00046 -0.00029 0.00251 0.00222 -0.04089 D15 -0.09021 0.00056 0.00057 0.00086 0.00143 -0.08878 D16 3.02247 0.00058 0.00071 0.00181 0.00253 3.02500 D17 2.96113 0.00002 0.00007 0.00597 0.00604 2.96716 D18 -0.18141 0.00001 0.00008 0.00586 0.00594 -0.17547 D19 -0.15221 -0.00000 -0.00008 0.00503 0.00495 -0.14726 D20 2.98843 -0.00001 -0.00006 0.00492 0.00486 2.99329 D21 -3.13068 0.00000 0.00001 -0.00013 -0.00012 -3.13080 D22 0.00509 -0.00000 0.00002 -0.00006 -0.00004 0.00505 D23 0.01180 0.00001 -0.00000 -0.00002 -0.00003 0.01178 D24 -3.13560 0.00001 0.00000 0.00004 0.00005 -3.13556 D25 3.12848 0.00001 -0.00000 0.00045 0.00045 3.12893 D26 -0.02806 0.00001 0.00000 0.00115 0.00115 -0.02691 D27 -0.01405 -0.00000 0.00001 0.00034 0.00035 -0.01370 D28 3.11260 0.00000 0.00002 0.00104 0.00106 3.11366 D29 -0.00276 -0.00001 -0.00001 -0.00020 -0.00020 -0.00297 D30 3.13897 0.00000 0.00000 0.00019 0.00020 3.13916 D31 -3.13850 -0.00001 -0.00001 -0.00026 -0.00027 -3.13877 D32 0.00323 0.00000 0.00000 0.00012 0.00012 0.00336 D33 -0.00437 -0.00000 0.00000 0.00010 0.00011 -0.00426 D34 -3.13943 0.00000 0.00000 0.00013 0.00013 -3.13930 D35 3.13708 -0.00001 -0.00001 -0.00029 -0.00029 3.13679 D36 0.00203 -0.00000 -0.00001 -0.00026 -0.00027 0.00176 D37 0.00211 0.00001 0.00000 0.00021 0.00021 0.00232 D38 -3.13055 -0.00000 -0.00001 -0.00047 -0.00048 -3.13103 D39 3.13717 0.00000 0.00001 0.00019 0.00019 3.13737 D40 0.00451 -0.00001 -0.00001 -0.00049 -0.00050 0.00401 D41 0.00732 -0.00001 -0.00001 -0.00044 -0.00045 0.00688 D42 -3.11939 -0.00001 -0.00002 -0.00113 -0.00115 -3.12054 D43 3.14002 0.00000 -0.00000 0.00024 0.00024 3.14026 D44 0.01331 -0.00000 -0.00001 -0.00046 -0.00047 0.01284 D45 3.12824 0.00001 -0.00000 0.00059 0.00059 3.12882 D46 -0.02778 0.00001 -0.00000 0.00058 0.00058 -0.02720 D47 -0.01421 0.00001 0.00001 0.00040 0.00041 -0.01380 D48 3.11296 0.00000 0.00001 0.00039 0.00040 3.11336 D49 -3.13028 -0.00001 0.00001 -0.00044 -0.00044 -3.13072 D50 0.00540 -0.00000 0.00001 -0.00028 -0.00027 0.00513 D51 0.01213 -0.00000 -0.00001 -0.00027 -0.00027 0.01186 D52 -3.13537 0.00000 -0.00000 -0.00010 -0.00011 -3.13548 D53 0.00736 -0.00001 -0.00001 -0.00040 -0.00041 0.00695 D54 3.14057 -0.00001 -0.00001 -0.00035 -0.00036 3.14021 D55 -3.11987 -0.00000 -0.00001 -0.00039 -0.00041 -3.12028 D56 0.01333 -0.00000 -0.00001 -0.00034 -0.00035 0.01298 D57 0.00205 0.00001 0.00001 0.00025 0.00026 0.00231 D58 3.13720 0.00000 0.00000 0.00013 0.00014 3.13734 D59 -3.13113 0.00001 0.00000 0.00021 0.00021 -3.13092 D60 0.00403 0.00000 0.00000 0.00008 0.00009 0.00412 D61 -0.00416 -0.00001 0.00000 -0.00012 -0.00012 -0.00427 D62 3.13698 -0.00001 -0.00000 -0.00020 -0.00020 3.13678 D63 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D64 0.00183 -0.00000 -0.00000 -0.00007 -0.00008 0.00175 D65 -0.00312 0.00000 -0.00000 0.00013 0.00013 -0.00299 D66 -3.13876 -0.00000 -0.00001 -0.00003 -0.00004 -3.13879 D67 3.13893 0.00001 0.00000 0.00021 0.00021 3.13915 D68 0.00329 0.00000 -0.00000 0.00005 0.00004 0.00334 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.018921 0.001800 NO RMS Displacement 0.005732 0.001200 NO Predicted change in Energy=-1.122584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175583 -0.217735 0.093586 2 6 0 1.046195 0.057824 -0.415065 3 6 0 2.303583 -0.060921 0.310902 4 6 0 2.474415 0.217308 1.622685 5 6 0 3.710428 0.099925 2.399955 6 6 0 3.748339 0.635272 3.701392 7 6 0 4.901141 0.563397 4.480654 8 6 0 6.048582 -0.051198 3.977480 9 6 0 6.027368 -0.596497 2.689875 10 6 0 4.875242 -0.526416 1.913243 11 1 0 4.873833 -0.973614 0.923425 12 1 0 6.913032 -1.085932 2.292900 13 1 0 6.949124 -0.111383 4.582496 14 1 0 4.902857 0.987231 5.481493 15 1 0 2.858307 1.118041 4.098772 16 1 0 1.615447 0.594883 2.177006 17 6 0 -1.466509 -0.099883 -0.588525 18 6 0 -1.626575 0.526366 -1.840789 19 6 0 -2.874936 0.596910 -2.450796 20 6 0 -4.001136 0.052248 -1.825707 21 6 0 -3.863991 -0.562184 -0.580222 22 6 0 -2.613036 -0.634552 0.029038 23 1 0 -2.512745 -1.117156 0.998655 24 1 0 -4.732062 -0.985479 -0.081631 25 1 0 -4.975179 0.112764 -2.303433 26 1 0 -2.973400 1.086293 -3.416377 27 1 0 -0.768201 0.973239 -2.333965 28 1 0 -0.226549 -0.593316 1.115358 29 1 0 1.134223 0.328760 -1.467015 30 1 0 3.170126 -0.334194 -0.290889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351814 0.000000 3 C 2.493608 1.456761 0.000000 4 C 3.090291 2.493526 1.351802 0.000000 5 C 4.530048 3.876112 2.523732 1.464805 0.000000 6 C 5.398245 4.957846 3.750656 2.473579 1.407754 7 C 6.754973 6.251741 4.952162 3.765204 2.441702 8 C 7.338434 6.658094 5.241079 4.288569 2.824604 9 C 6.735041 5.906003 4.451171 3.797979 2.436651 10 C 5.377478 4.519286 3.065552 2.530121 1.409249 11 H 5.172678 4.184045 2.795421 2.768477 2.164750 12 H 7.472564 6.562090 5.121131 4.674285 3.416781 13 H 8.421584 7.736201 6.311110 5.375084 3.911174 14 H 7.501470 7.106830 5.881314 4.623907 3.421268 15 H 5.199068 4.978206 4.005699 2.662649 2.156073 16 H 2.865096 2.707639 2.094266 1.089799 2.164171 17 C 1.464806 2.523617 3.876092 4.530005 5.980938 18 C 2.529994 3.065277 4.518941 5.376736 6.830034 19 C 3.797898 4.450852 5.905656 6.734456 8.194132 20 C 4.288523 5.240753 6.657882 7.338352 8.793561 21 C 3.765238 4.951931 6.251747 6.755428 8.166497 22 C 2.473677 3.750544 4.957987 5.398845 6.793151 23 H 2.662787 4.005651 4.978519 5.200190 6.494060 24 H 4.624028 5.881149 7.106982 7.502314 8.866342 25 H 5.375039 6.310776 7.735974 8.421507 9.877337 26 H 4.674196 5.120817 6.561651 7.471678 8.914942 27 H 2.768144 2.795031 4.183380 5.171177 6.575013 28 H 1.089806 2.094291 2.707796 2.865257 4.198876 29 H 2.109437 1.089842 2.163388 3.369686 4.652167 30 H 3.369740 2.163372 1.089829 2.109487 2.778674 6 7 8 9 10 6 C 0.000000 7 C 1.393330 0.000000 8 C 2.416317 1.395540 0.000000 9 C 2.781078 2.412598 1.398473 0.000000 10 C 2.411826 2.789259 2.421495 1.391210 0.000000 11 H 3.401816 3.875181 3.399727 2.143177 1.086153 12 H 3.868033 3.399156 2.157721 1.086986 2.147042 13 H 3.402773 2.158688 1.086573 2.160320 3.405606 14 H 2.150709 1.086884 2.157098 3.400860 3.876119 15 H 1.087720 2.150961 3.399954 3.868795 3.398353 16 H 2.621948 4.012925 4.828231 4.598637 3.457332 17 C 6.792531 8.165996 8.793599 8.194677 6.830708 18 C 7.721225 9.086973 9.648517 8.964964 7.581208 19 C 9.039837 10.416981 11.016894 10.348997 8.965040 20 C 9.536409 10.921630 11.605366 11.017361 9.649076 21 C 8.815536 10.183660 10.922128 10.417951 9.088060 22 C 7.454241 8.815600 9.536987 9.040911 7.722449 23 H 7.041090 8.361476 9.127211 8.721516 7.467783 24 H 9.426309 10.770890 11.557317 11.117459 9.822960 25 H 10.603334 11.990354 12.688580 12.103397 10.734043 26 H 9.800399 11.164448 11.720033 11.005995 9.623245 27 H 7.545786 8.874032 9.346248 8.595511 7.220539 28 H 4.898646 6.241507 6.918303 6.449077 5.164239 29 H 5.799998 7.044111 7.344238 6.486810 5.113970 30 H 4.148795 5.154581 5.156024 4.137341 2.793308 11 12 13 14 15 11 H 0.000000 12 H 2.458945 0.000000 13 H 4.294074 2.488633 0.000000 14 H 4.962030 4.301852 2.490453 0.000000 15 H 4.303510 4.955751 4.298867 2.471683 0.000000 16 H 3.827366 5.559045 5.893497 4.677675 2.347676 17 C 6.576424 8.915808 9.877372 8.865426 6.492929 18 C 7.221228 9.623501 10.733495 9.821491 7.466098 19 C 8.596240 11.006313 12.102934 11.116098 8.720005 20 C 9.347470 11.720812 12.688579 11.556404 9.126189 21 C 8.875799 11.165723 11.990844 10.770456 8.360947 22 C 7.547721 9.801774 10.603894 9.425926 7.040590 23 H 7.388356 9.514269 10.167716 8.917143 6.592043 24 H 9.658339 11.885147 12.608261 11.299187 8.917078 25 H 10.420934 12.802059 13.771538 12.607354 10.166726 26 H 9.200879 11.621358 12.801284 11.883490 9.512480 27 H 6.799514 9.200512 10.419738 9.656215 7.385975 28 H 5.118141 7.252786 7.983958 6.918965 4.620156 29 H 4.625481 7.037965 8.402582 7.932084 5.879916 30 H 2.187702 4.609819 6.170928 6.170002 4.634150 16 17 18 19 20 16 H 0.000000 17 C 4.198728 0.000000 18 C 5.163146 1.409245 0.000000 19 C 6.448262 2.436644 1.391219 0.000000 20 C 6.918249 2.824552 2.421477 1.398469 0.000000 21 C 6.242223 2.441662 2.789266 2.412628 1.395554 22 C 4.899524 1.407756 2.411864 2.781127 2.416319 23 H 4.621856 2.156060 3.398368 3.868839 3.399976 24 H 6.920250 3.421266 3.876127 3.400854 2.157066 25 H 7.983929 3.911124 3.405621 2.160354 1.086574 26 H 7.251547 3.416793 2.147076 1.086986 2.157711 27 H 5.116032 2.164667 1.086151 2.143269 3.399767 28 H 2.435541 2.164300 3.457248 4.598700 4.828470 29 H 3.685279 2.778360 2.792984 4.136796 5.155291 30 H 3.061162 4.652083 5.113814 6.486518 7.343840 21 22 23 24 25 21 C 0.000000 22 C 1.393315 0.000000 23 H 2.150980 1.087714 0.000000 24 H 1.086884 2.150738 2.471786 0.000000 25 H 2.158646 3.402738 4.298846 2.490311 0.000000 26 H 3.399177 3.868082 4.955795 4.301821 2.488678 27 H 3.875185 3.401792 4.303434 4.962033 4.294183 28 H 4.013346 2.622424 2.348344 4.678272 5.893740 29 H 5.153865 4.148263 4.633635 6.169263 6.170173 30 H 7.043756 5.799786 5.879708 7.931742 8.402148 26 27 28 29 30 26 H 0.000000 27 H 2.459125 0.000000 28 H 5.559037 3.826919 0.000000 29 H 4.609385 2.187732 3.061139 0.000000 30 H 7.037710 4.625361 3.685387 2.442884 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2944323 0.1524514 0.1465767 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2622503899 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000095 0.000021 -0.000146 Rot= 1.000000 -0.000003 -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) = -618.110774530 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122255 0.001871867 0.000592942 2 6 -0.000041906 -0.003882637 -0.000683411 3 6 0.000605136 0.003889113 -0.000318296 4 6 -0.000435166 -0.001875557 0.000420275 5 6 -0.000000012 0.000001004 -0.000005843 6 6 0.000006747 0.000007373 0.000001548 7 6 -0.000007543 -0.000003410 0.000001269 8 6 0.000006742 -0.000007859 -0.000004991 9 6 0.000003950 0.000010853 0.000007279 10 6 -0.000003938 -0.000001834 -0.000002063 11 1 -0.000003194 -0.000000587 -0.000001402 12 1 0.000001673 -0.000002618 -0.000000795 13 1 -0.000000282 0.000001342 0.000002019 14 1 0.000001032 0.000000461 0.000000230 15 1 -0.000002273 -0.000001375 -0.000002785 16 1 0.000004136 -0.000012792 0.000003486 17 6 0.000005654 0.000000621 -0.000008365 18 6 -0.000004782 0.000004828 0.000008892 19 6 -0.000008012 -0.000005492 0.000005117 20 6 -0.000003121 -0.000005196 -0.000000306 21 6 -0.000005408 0.000001570 -0.000004775 22 6 0.000008614 0.000001293 -0.000004496 23 1 -0.000001003 -0.000001571 0.000001481 24 1 0.000003544 -0.000001837 0.000005326 25 1 0.000002423 0.000004555 -0.000004299 26 1 0.000003063 0.000001825 -0.000002476 27 1 -0.000003028 0.000000633 -0.000005245 28 1 -0.000011122 0.000009750 -0.000006726 29 1 -0.000001700 0.000000046 0.000002943 30 1 0.000002029 -0.000004371 0.000003466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889113 RMS 0.000657371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030986 RMS 0.000238927 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 28 out of 31 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= -1.08D-06 DEPred=-1.12D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.2105D+00 3.9748D-02 Trust test= 9.60D-01 RLast= 1.32D-02 DXMaxT set to 7.20D-01 ITU= 1 1 0 Eigenvalues --- 0.00180 0.00194 0.01397 0.01589 0.01642 Eigenvalues --- 0.01754 0.01757 0.01763 0.01763 0.01916 Eigenvalues --- 0.02020 0.02114 0.02158 0.02224 0.02337 Eigenvalues --- 0.02424 0.02434 0.02513 0.02607 0.02655 Eigenvalues --- 0.02664 0.02702 0.02739 0.02799 0.02867 Eigenvalues --- 0.03181 0.11349 0.12012 0.12200 0.13206 Eigenvalues --- 0.13971 0.14265 0.14427 0.15234 0.15738 Eigenvalues --- 0.15875 0.15960 0.15999 0.16021 0.16042 Eigenvalues --- 0.16972 0.17479 0.19674 0.20882 0.21635 Eigenvalues --- 0.21940 0.22158 0.22225 0.22413 0.23073 Eigenvalues --- 0.23845 0.25339 0.32079 0.32660 0.32797 Eigenvalues --- 0.33873 0.34274 0.34787 0.34800 0.34808 Eigenvalues --- 0.34815 0.34816 0.34821 0.34831 0.34849 Eigenvalues --- 0.34871 0.34886 0.35021 0.35242 0.35941 Eigenvalues --- 0.36463 0.38331 0.38509 0.40236 0.40780 Eigenvalues --- 0.41918 0.42234 0.43146 0.44223 0.47476 Eigenvalues --- 0.49366 0.61078 0.641881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.15874016D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80326 0.19674 Iteration 1 RMS(Cart)= 0.00122457 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000012 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 2.55456 -0.00005 -0.00002 -0.00007 -0.00010 2.55446 R2 2.76808 0.00001 -0.00002 0.00006 0.00004 2.76812 R3 2.05943 -0.00001 -0.00002 0.00000 -0.00002 2.05942 R4 2.75288 0.00004 -0.00010 0.00023 0.00012 2.75300 R5 2.05950 -0.00000 0.00007 -0.00008 -0.00001 2.05949 R6 2.55454 -0.00004 -0.00002 -0.00006 -0.00008 2.55446 R7 2.05948 0.00000 0.00006 -0.00006 0.00000 2.05948 R8 2.76808 -0.00000 0.00002 0.00000 0.00002 2.76810 R9 2.05942 -0.00001 -0.00003 0.00002 -0.00001 2.05941 R10 2.66027 -0.00000 0.00001 -0.00001 0.00000 2.66027 R11 2.66309 -0.00000 -0.00005 0.00003 -0.00002 2.66308 R12 2.63301 -0.00000 -0.00003 0.00003 -0.00000 2.63301 R13 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R14 2.63719 0.00001 0.00003 -0.00002 0.00002 2.63721 R15 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R16 2.64273 -0.00000 -0.00003 0.00002 -0.00001 2.64272 R17 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R18 2.62901 0.00001 0.00004 -0.00001 0.00003 2.62904 R19 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R20 2.05253 0.00000 0.00001 0.00000 0.00001 2.05254 R21 2.66309 0.00000 0.00000 -0.00001 -0.00001 2.66308 R22 2.66027 -0.00000 -0.00004 0.00004 -0.00000 2.66027 R23 2.62902 0.00000 -0.00001 0.00002 0.00001 2.62903 R24 2.05253 0.00000 0.00000 0.00000 0.00001 2.05253 R25 2.64272 -0.00000 0.00003 -0.00004 -0.00001 2.64271 R26 2.05411 0.00000 -0.00000 0.00001 0.00001 2.05411 R27 2.63721 0.00000 -0.00003 0.00004 0.00001 2.63722 R28 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R29 2.63298 0.00000 0.00003 -0.00002 0.00001 2.63299 R30 2.05391 0.00000 0.00000 -0.00000 0.00000 2.05391 R31 2.05548 0.00000 0.00000 0.00000 0.00001 2.05549 A1 2.22044 -0.00000 0.00002 -0.00007 -0.00005 2.22039 A2 2.05477 0.00001 -0.00007 0.00021 0.00014 2.05491 A3 2.00767 -0.00001 0.00005 -0.00014 -0.00008 2.00759 A4 2.18460 0.00004 0.00014 0.00002 0.00016 2.18476 A5 2.07930 0.00005 0.00003 -0.00011 -0.00009 2.07921 A6 2.01702 -0.00003 -0.00017 0.00009 -0.00008 2.01694 A7 2.18449 0.00005 0.00024 -0.00004 0.00020 2.18469 A8 2.01701 -0.00003 -0.00022 0.00016 -0.00006 2.01696 A9 2.07941 0.00004 -0.00002 -0.00012 -0.00014 2.07927 A10 2.22064 -0.00001 -0.00014 0.00001 -0.00014 2.22050 A11 2.05476 0.00001 0.00000 0.00012 0.00012 2.05488 A12 2.00749 -0.00000 0.00014 -0.00012 0.00002 2.00750 A13 2.07465 -0.00000 0.00000 0.00002 0.00003 2.07468 A14 2.15292 0.00000 -0.00002 -0.00001 -0.00003 2.15289 A15 2.05561 -0.00000 0.00002 -0.00001 0.00001 2.05562 A16 2.11730 0.00000 -0.00002 0.00001 -0.00000 2.11730 A17 2.07658 -0.00000 0.00000 -0.00002 -0.00002 2.07656 A18 2.08929 0.00000 0.00002 0.00001 0.00002 2.08931 A19 2.09595 0.00000 0.00000 0.00000 0.00001 2.09596 A20 2.09001 0.00000 0.00001 -0.00000 0.00000 2.09001 A21 2.09723 -0.00000 -0.00001 0.00000 -0.00001 2.09722 A22 2.08429 -0.00000 0.00000 -0.00001 -0.00001 2.08428 A23 2.10027 -0.00000 -0.00002 -0.00000 -0.00002 2.10025 A24 2.09861 0.00000 0.00001 0.00001 0.00002 2.09863 A25 2.10239 0.00000 -0.00001 0.00001 0.00000 2.10239 A26 2.09378 -0.00000 0.00004 -0.00003 0.00001 2.09378 A27 2.08699 -0.00000 -0.00003 0.00001 -0.00001 2.08698 A28 2.11075 -0.00000 -0.00000 -0.00000 -0.00001 2.11074 A29 2.09054 -0.00000 -0.00001 -0.00003 -0.00003 2.09051 A30 2.08181 0.00000 0.00001 0.00003 0.00004 2.08185 A31 2.15274 0.00002 0.00003 0.00004 0.00008 2.15282 A32 2.07478 -0.00001 -0.00004 -0.00002 -0.00005 2.07473 A33 2.05567 -0.00001 0.00000 -0.00003 -0.00003 2.05564 A34 2.11073 0.00000 -0.00000 0.00001 0.00000 2.11073 A35 2.09041 0.00001 -0.00001 0.00005 0.00004 2.09045 A36 2.08195 -0.00001 0.00001 -0.00005 -0.00004 2.08191 A37 2.10236 0.00001 0.00000 0.00002 0.00002 2.10238 A38 2.08703 -0.00001 0.00002 -0.00006 -0.00004 2.08699 A39 2.09377 0.00000 -0.00002 0.00004 0.00002 2.09378 A40 2.08432 -0.00001 -0.00001 -0.00002 -0.00002 2.08430 A41 2.09867 -0.00000 -0.00002 -0.00001 -0.00003 2.09864 A42 2.10018 0.00001 0.00003 0.00003 0.00005 2.10023 A43 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09595 A44 2.09715 0.00001 0.00002 0.00002 0.00005 2.09720 A45 2.09008 -0.00001 -0.00002 -0.00002 -0.00004 2.09003 A46 2.11726 0.00001 0.00001 0.00002 0.00003 2.11729 A47 2.07656 -0.00000 0.00003 -0.00002 0.00000 2.07657 A48 2.08935 -0.00000 -0.00003 -0.00000 -0.00003 2.08932 D1 3.12834 -0.00051 -0.00029 0.00055 0.00026 3.12860 D2 -0.08889 0.00052 -0.00033 0.00046 0.00013 -0.08876 D3 -0.04120 -0.00051 -0.00046 0.00074 0.00028 -0.04091 D4 3.02476 0.00052 -0.00050 0.00065 0.00015 3.02491 D5 -0.17754 -0.00000 -0.00036 -0.00028 -0.00064 -0.17818 D6 2.96510 -0.00000 -0.00039 -0.00024 -0.00064 2.96446 D7 2.99136 -0.00000 -0.00020 -0.00047 -0.00067 2.99069 D8 -0.14920 -0.00000 -0.00023 -0.00044 -0.00066 -0.14986 D9 -0.62832 0.00203 -0.00000 0.00000 0.00000 -0.62832 D10 2.58656 0.00103 0.00005 -0.00004 0.00001 2.58657 D11 2.58651 0.00103 0.00003 0.00010 0.00013 2.58664 D12 -0.48179 0.00003 0.00008 0.00005 0.00013 -0.48166 D13 3.12851 -0.00051 -0.00022 0.00037 0.00015 3.12866 D14 -0.04089 -0.00051 -0.00044 0.00061 0.00017 -0.04072 D15 -0.08878 0.00052 -0.00028 0.00043 0.00015 -0.08863 D16 3.02500 0.00052 -0.00050 0.00067 0.00017 3.02517 D17 2.96716 -0.00000 -0.00119 -0.00024 -0.00143 2.96574 D18 -0.17547 -0.00000 -0.00117 -0.00031 -0.00148 -0.17695 D19 -0.14726 -0.00000 -0.00097 -0.00048 -0.00145 -0.14871 D20 2.99329 -0.00000 -0.00096 -0.00054 -0.00150 2.99179 D21 -3.13080 -0.00000 0.00002 -0.00005 -0.00003 -3.13083 D22 0.00505 -0.00000 0.00001 -0.00000 0.00000 0.00505 D23 0.01178 -0.00000 0.00001 0.00001 0.00001 0.01179 D24 -3.13556 -0.00000 -0.00001 0.00006 0.00005 -3.13551 D25 3.12893 0.00000 -0.00009 0.00006 -0.00003 3.12890 D26 -0.02691 -0.00000 -0.00023 0.00009 -0.00014 -0.02704 D27 -0.01370 0.00000 -0.00007 -0.00001 -0.00008 -0.01377 D28 3.11366 -0.00000 -0.00021 0.00002 -0.00018 3.11347 D29 -0.00297 0.00000 0.00004 -0.00000 0.00004 -0.00293 D30 3.13916 0.00000 -0.00004 0.00004 0.00000 3.13917 D31 -3.13877 0.00000 0.00005 -0.00005 0.00000 -3.13877 D32 0.00336 -0.00000 -0.00002 -0.00001 -0.00003 0.00332 D33 -0.00426 -0.00000 -0.00002 -0.00000 -0.00002 -0.00428 D34 -3.13930 -0.00000 -0.00003 0.00002 -0.00000 -3.13930 D35 3.13679 0.00000 0.00006 -0.00005 0.00001 3.13680 D36 0.00176 0.00000 0.00005 -0.00002 0.00003 0.00178 D37 0.00232 -0.00000 -0.00004 0.00000 -0.00004 0.00228 D38 -3.13103 0.00000 0.00009 0.00001 0.00011 -3.13092 D39 3.13737 -0.00000 -0.00004 -0.00002 -0.00006 3.13731 D40 0.00401 0.00000 0.00010 -0.00001 0.00009 0.00410 D41 0.00688 0.00000 0.00009 0.00000 0.00009 0.00697 D42 -3.12054 0.00000 0.00023 -0.00003 0.00020 -3.12035 D43 3.14026 -0.00000 -0.00005 -0.00001 -0.00005 3.14021 D44 0.01284 -0.00000 0.00009 -0.00004 0.00005 0.01289 D45 3.12882 -0.00000 -0.00012 0.00003 -0.00009 3.12873 D46 -0.02720 0.00000 -0.00011 0.00008 -0.00003 -0.02724 D47 -0.01380 -0.00000 -0.00008 -0.00001 -0.00009 -0.01389 D48 3.11336 0.00000 -0.00008 0.00004 -0.00004 3.11332 D49 -3.13072 0.00000 0.00009 -0.00003 0.00005 -3.13066 D50 0.00513 0.00000 0.00005 -0.00001 0.00004 0.00517 D51 0.01186 0.00000 0.00005 0.00000 0.00006 0.01191 D52 -3.13548 0.00000 0.00002 0.00002 0.00004 -3.13543 D53 0.00695 0.00000 0.00008 -0.00003 0.00006 0.00701 D54 3.14021 0.00000 0.00007 -0.00004 0.00003 3.14024 D55 -3.12028 -0.00000 0.00008 -0.00008 0.00000 -3.12028 D56 0.01298 -0.00000 0.00007 -0.00009 -0.00002 0.01295 D57 0.00231 -0.00000 -0.00005 0.00007 0.00002 0.00232 D58 3.13734 -0.00000 -0.00003 -0.00003 -0.00006 3.13728 D59 -3.13092 0.00000 -0.00004 0.00008 0.00004 -3.13088 D60 0.00412 -0.00000 -0.00002 -0.00002 -0.00003 0.00408 D61 -0.00427 -0.00000 0.00002 -0.00007 -0.00005 -0.00432 D62 3.13678 -0.00000 0.00004 -0.00009 -0.00005 3.13672 D63 -3.13930 0.00000 -0.00000 0.00003 0.00002 -3.13928 D64 0.00175 0.00000 0.00002 0.00001 0.00002 0.00177 D65 -0.00299 0.00000 -0.00003 0.00004 0.00001 -0.00297 D66 -3.13879 0.00000 0.00001 0.00002 0.00002 -3.13877 D67 3.13915 0.00000 -0.00004 0.00006 0.00002 3.13916 D68 0.00334 0.00000 -0.00001 0.00004 0.00003 0.00337 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-3.846038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176016 -0.217444 0.093955 2 6 0 1.045797 0.058370 -0.414338 3 6 0 2.303217 -0.060423 0.311696 4 6 0 2.474194 0.217368 1.623510 5 6 0 3.710469 0.099934 2.400376 6 6 0 3.749242 0.636309 3.701365 7 6 0 4.902329 0.564380 4.480197 8 6 0 6.049218 -0.051264 3.977021 9 6 0 6.027139 -0.597573 2.689866 10 6 0 4.874689 -0.527502 1.913681 11 1 0 4.872508 -0.975639 0.924285 12 1 0 6.912324 -1.087913 2.292927 13 1 0 6.949971 -0.111479 4.581721 14 1 0 4.904721 0.989016 5.480695 15 1 0 2.859643 1.119892 4.098725 16 1 0 1.615302 0.594528 2.178218 17 6 0 -1.466769 -0.099753 -0.588554 18 6 0 -1.626783 0.527203 -1.840465 19 6 0 -2.874985 0.597416 -2.450847 20 6 0 -4.001104 0.051773 -1.826482 21 6 0 -3.864035 -0.563304 -0.581303 22 6 0 -2.613228 -0.635372 0.028308 23 1 0 -2.513019 -1.118508 0.997672 24 1 0 -4.732016 -0.987346 -0.083189 25 1 0 -4.975006 0.112107 -2.304517 26 1 0 -2.973361 1.087346 -3.416165 27 1 0 -0.768517 0.974857 -2.333127 28 1 0 -0.227326 -0.593092 1.115674 29 1 0 1.133941 0.329507 -1.466222 30 1 0 3.169797 -0.333396 -0.290180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.493725 1.456826 0.000000 4 C 3.090665 2.493677 1.351760 0.000000 5 C 4.530460 3.876186 2.523619 1.464816 0.000000 6 C 5.399070 4.957988 3.750504 2.473609 1.407755 7 C 6.755735 6.251828 4.951985 3.765225 2.441699 8 C 7.338893 6.658099 5.240917 4.288586 2.824609 9 C 6.735160 5.905939 4.451047 3.797981 2.436654 10 C 5.377468 4.519218 3.065450 2.530100 1.409240 11 H 5.172224 4.183874 2.795378 2.768409 2.164725 12 H 7.472467 6.561965 5.121023 4.674278 3.416782 13 H 8.422052 7.736196 6.310946 5.375103 3.911181 14 H 7.502426 7.106955 5.881130 4.623935 3.421267 15 H 5.200181 4.978414 4.005539 2.662670 2.156063 16 H 2.865706 2.707979 2.094300 1.089792 2.164186 17 C 1.464826 2.523558 3.876183 4.530451 5.981419 18 C 2.530060 3.065343 4.519071 5.377093 6.830340 19 C 3.797953 4.450896 5.905775 6.734875 8.194514 20 C 4.288573 5.240745 6.657992 7.338893 8.794146 21 C 3.765246 4.951849 6.251827 6.756020 8.167216 22 C 2.473656 3.750424 4.958055 5.399416 6.793859 23 H 2.662744 4.005495 4.978578 5.200821 6.494920 24 H 4.623988 5.881012 7.107013 7.502908 8.867120 25 H 5.375089 6.310764 7.736077 8.422058 9.877937 26 H 4.674244 5.120878 6.561753 7.472017 8.915196 27 H 2.768279 2.795253 4.183593 5.171455 6.575170 28 H 1.089796 2.094322 2.708093 2.865826 4.199640 29 H 2.109334 1.089836 2.163387 3.369762 4.652072 30 H 3.369787 2.163393 1.089830 2.109363 2.778344 6 7 8 9 10 6 C 0.000000 7 C 1.393328 0.000000 8 C 2.416326 1.395549 0.000000 9 C 2.781080 2.412595 1.398466 0.000000 10 C 2.411825 2.789261 2.421507 1.391228 0.000000 11 H 3.401804 3.875184 3.399752 2.143218 1.086156 12 H 3.868039 3.399161 2.157722 1.086990 2.147055 13 H 3.402775 2.158687 1.086575 2.160329 3.405629 14 H 2.150709 1.086885 2.157103 3.400855 3.876122 15 H 1.087720 2.150972 3.399972 3.868798 3.398343 16 H 2.622103 4.013049 4.828287 4.598608 3.457244 17 C 6.793524 8.166929 8.794140 8.194787 6.830684 18 C 7.721750 9.087434 9.648770 8.965018 7.581237 19 C 9.040554 10.417633 11.017244 10.349046 8.965043 20 C 9.537643 10.922824 11.606043 11.017473 9.649045 21 C 8.817160 10.185264 10.923054 10.418112 9.087988 22 C 7.455840 8.817160 9.537897 9.041087 7.722381 23 H 7.043100 8.363461 9.128386 8.721766 7.467703 24 H 9.428194 10.772788 11.558398 11.117607 9.822816 25 H 10.604618 11.991607 12.689284 12.103500 10.734002 26 H 9.800819 11.164789 11.720178 11.005979 9.623247 27 H 7.545851 8.874028 9.346251 8.595577 7.220681 28 H 4.900033 6.242846 6.919241 6.449530 5.164463 29 H 5.799817 7.043849 7.343965 6.486597 5.113844 30 H 4.148315 5.154044 5.155548 4.137013 2.793088 11 12 13 14 15 11 H 0.000000 12 H 2.458991 0.000000 13 H 4.294120 2.488658 0.000000 14 H 4.962034 4.301856 2.490440 0.000000 15 H 4.303480 4.955757 4.298877 2.471702 0.000000 16 H 3.827161 5.558975 5.893553 4.677847 2.347923 17 C 6.575887 8.915638 9.877925 8.866628 6.494303 18 C 7.221022 9.623403 10.733737 9.822077 7.466812 19 C 8.595910 11.006141 12.103277 11.116948 8.721000 20 C 9.346833 11.720551 12.689278 11.557983 9.127914 21 C 8.874909 11.165408 11.991818 10.772586 8.363233 22 C 7.546840 9.801501 10.604848 9.427975 7.042838 23 H 7.387273 9.513975 10.168958 8.919755 6.594882 24 H 9.657226 11.884725 12.609415 11.301748 8.919762 25 H 10.420264 12.801764 13.772268 12.609025 10.168524 26 H 9.200711 11.621198 12.801402 11.883937 9.513073 27 H 6.799731 9.200583 10.419708 9.656172 7.386021 28 H 5.117742 7.252957 7.984925 6.920577 4.621936 29 H 4.625453 7.037755 8.402279 7.931796 5.879744 30 H 2.187836 4.609583 6.170445 6.169420 4.633652 16 17 18 19 20 16 H 0.000000 17 C 4.199550 0.000000 18 C 5.163861 1.409240 0.000000 19 C 6.449103 2.436647 1.391224 0.000000 20 C 6.919264 2.824585 2.421493 1.398464 0.000000 21 C 6.243290 2.441683 2.789264 2.412610 1.395557 22 C 4.900534 1.407755 2.411839 2.781095 2.416322 23 H 4.622901 2.156064 3.398352 3.868811 3.399970 24 H 6.921324 3.421265 3.876125 3.400858 2.157097 25 H 7.984974 3.911156 3.405620 2.160330 1.086574 26 H 7.252297 3.416783 2.147059 1.086990 2.157721 27 H 5.116588 2.164688 1.086154 2.143251 3.399763 28 H 2.436128 2.164254 3.457209 4.598639 4.828409 29 H 3.685632 2.778175 2.792980 4.136756 5.155153 30 H 3.061125 4.652027 5.113823 6.486469 7.343732 21 22 23 24 25 21 C 0.000000 22 C 1.393319 0.000000 23 H 2.150967 1.087717 0.000000 24 H 1.086885 2.150716 2.471722 0.000000 25 H 2.158681 3.402763 4.298865 2.490409 0.000000 26 H 3.399175 3.868054 4.955770 4.301853 2.488662 27 H 3.875185 3.401789 4.303450 4.962034 4.294148 28 H 4.013262 2.622342 2.348271 4.678134 5.893681 29 H 5.153635 4.147997 4.633339 6.168981 6.170027 30 H 7.043607 5.799655 5.879571 7.931528 8.402014 26 27 28 29 30 26 H 0.000000 27 H 2.459057 0.000000 28 H 5.558969 3.826955 0.000000 29 H 4.609395 2.188001 3.061115 0.000000 30 H 7.037661 4.625525 3.685691 2.442790 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2951228 0.1524261 0.1465670 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.2497606993 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000006 0.000011 0.000014 Rot= 1.000000 -0.000003 0.000002 -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) = -618.110774567 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166810 0.001874737 0.000605431 2 6 0.000025736 -0.003880515 -0.000684506 3 6 0.000576348 0.003879309 -0.000365950 4 6 -0.000437313 -0.001875480 0.000450412 5 6 0.000000378 -0.000000025 0.000002467 6 6 0.000001491 -0.000000991 0.000002245 7 6 -0.000003655 0.000000633 -0.000000327 8 6 0.000001585 -0.000002014 -0.000003800 9 6 -0.000001777 0.000001011 -0.000000009 10 6 0.000004383 0.000000898 0.000001228 11 1 -0.000000084 0.000000714 0.000000256 12 1 0.000000449 0.000000346 -0.000000086 13 1 -0.000000395 0.000000112 -0.000000118 14 1 0.000000538 -0.000000326 -0.000000002 15 1 -0.000000799 -0.000000283 -0.000001024 16 1 -0.000000509 0.000000605 -0.000000269 17 6 -0.000000168 0.000001597 -0.000000969 18 6 0.000001935 -0.000000862 0.000001939 19 6 -0.000002761 -0.000000946 0.000001369 20 6 -0.000001423 -0.000000901 0.000002333 21 6 -0.000001203 0.000000345 -0.000002996 22 6 0.000001330 0.000001072 -0.000001573 23 1 0.000000195 -0.000000597 -0.000000005 24 1 0.000001263 -0.000001202 0.000001016 25 1 0.000000757 0.000000636 -0.000001139 26 1 0.000000407 0.000000276 0.000000171 27 1 -0.000000334 0.000000283 -0.000000069 28 1 -0.000000037 -0.000000179 -0.000000744 29 1 0.000000968 0.000000313 -0.000001867 30 1 -0.000000495 0.000001433 -0.000003417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880515 RMS 0.000657127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032773 RMS 0.000238990 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 28 out of 31 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= -3.72D-08 DEPred=-3.85D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 3.32D-03 DXMaxT set to 7.20D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00193 0.00201 0.01398 0.01587 0.01642 Eigenvalues --- 0.01754 0.01757 0.01763 0.01763 0.01916 Eigenvalues --- 0.02020 0.02114 0.02159 0.02222 0.02332 Eigenvalues --- 0.02423 0.02431 0.02513 0.02610 0.02651 Eigenvalues --- 0.02657 0.02701 0.02727 0.02810 0.02849 Eigenvalues --- 0.03181 0.11479 0.12001 0.12188 0.13141 Eigenvalues --- 0.13807 0.14298 0.14422 0.15157 0.15651 Eigenvalues --- 0.15810 0.15959 0.15999 0.16015 0.16048 Eigenvalues --- 0.16937 0.17225 0.19669 0.20812 0.21636 Eigenvalues --- 0.21928 0.22133 0.22203 0.22413 0.23080 Eigenvalues --- 0.23853 0.25370 0.31857 0.32643 0.32802 Eigenvalues --- 0.33895 0.34415 0.34787 0.34801 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34872 0.34889 0.35042 0.35196 0.35962 Eigenvalues --- 0.36406 0.38331 0.38513 0.40259 0.40779 Eigenvalues --- 0.41918 0.42171 0.43171 0.44204 0.47483 Eigenvalues --- 0.49420 0.60614 0.641671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.14305234D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84374 0.17210 -0.01584 Iteration 1 RMS(Cart)= 0.00030178 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 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 2.55446 -0.00001 0.00002 -0.00003 -0.00001 2.55445 R2 2.76812 0.00000 -0.00000 0.00001 0.00000 2.76812 R3 2.05942 -0.00000 0.00000 -0.00001 -0.00000 2.05941 R4 2.75300 -0.00000 -0.00001 0.00001 0.00000 2.75300 R5 2.05949 0.00000 -0.00000 0.00001 0.00001 2.05950 R6 2.55446 -0.00000 0.00001 -0.00002 -0.00001 2.55445 R7 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05949 R8 2.76810 0.00000 -0.00000 0.00001 0.00000 2.76811 R9 2.05941 0.00000 0.00000 -0.00000 0.00000 2.05941 R10 2.66027 -0.00000 -0.00000 0.00000 0.00000 2.66027 R11 2.66308 0.00000 0.00001 -0.00001 0.00000 2.66308 R12 2.63301 -0.00000 0.00000 -0.00001 -0.00001 2.63300 R13 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R14 2.63721 0.00000 -0.00001 0.00001 0.00001 2.63721 R15 2.05391 -0.00000 -0.00000 0.00000 -0.00000 2.05391 R16 2.64272 -0.00000 0.00000 -0.00001 -0.00001 2.64271 R17 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 R18 2.62904 -0.00000 -0.00001 0.00000 -0.00001 2.62903 R19 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R20 2.05254 -0.00000 -0.00000 0.00000 -0.00000 2.05254 R21 2.66308 -0.00000 0.00000 -0.00001 -0.00000 2.66307 R22 2.66027 -0.00000 0.00000 -0.00001 -0.00000 2.66027 R23 2.62903 0.00000 -0.00000 0.00000 0.00000 2.62903 R24 2.05253 -0.00000 -0.00000 0.00000 -0.00000 2.05253 R25 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R26 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R27 2.63722 -0.00000 0.00000 -0.00001 -0.00001 2.63721 R28 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 R29 2.63299 0.00000 -0.00000 0.00001 0.00000 2.63300 R30 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R31 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 A1 2.22039 -0.00000 0.00001 -0.00000 0.00000 2.22039 A2 2.05491 0.00000 -0.00002 0.00002 0.00000 2.05491 A3 2.00759 0.00000 0.00001 -0.00001 -0.00001 2.00758 A4 2.18476 0.00002 -0.00004 0.00004 0.00001 2.18477 A5 2.07921 0.00006 0.00001 -0.00000 0.00001 2.07922 A6 2.01694 -0.00002 0.00003 -0.00004 -0.00002 2.01692 A7 2.18469 0.00002 -0.00005 0.00008 0.00003 2.18472 A8 2.01696 -0.00002 0.00003 -0.00007 -0.00005 2.01691 A9 2.07927 0.00006 0.00002 -0.00001 0.00002 2.07929 A10 2.22050 0.00000 0.00003 -0.00000 0.00003 2.22053 A11 2.05488 -0.00000 -0.00002 0.00000 -0.00001 2.05487 A12 2.00750 -0.00000 -0.00001 -0.00000 -0.00001 2.00749 A13 2.07468 -0.00000 -0.00000 -0.00001 -0.00002 2.07466 A14 2.15289 0.00000 0.00001 0.00001 0.00002 2.15290 A15 2.05562 0.00000 -0.00000 0.00000 -0.00000 2.05562 A16 2.11730 -0.00000 0.00000 -0.00000 0.00000 2.11730 A17 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07655 A18 2.08931 0.00000 -0.00000 0.00001 0.00001 2.08932 A19 2.09596 -0.00000 -0.00000 -0.00000 -0.00000 2.09595 A20 2.09001 0.00000 -0.00000 0.00000 0.00000 2.09001 A21 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A22 2.08428 0.00000 0.00000 0.00000 0.00000 2.08429 A23 2.10025 -0.00000 0.00000 -0.00001 -0.00000 2.10025 A24 2.09863 -0.00000 -0.00000 0.00001 0.00000 2.09863 A25 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A26 2.09378 -0.00000 -0.00000 0.00000 0.00000 2.09378 A27 2.08698 0.00000 0.00000 -0.00000 0.00000 2.08698 A28 2.11074 0.00000 0.00000 0.00000 0.00000 2.11074 A29 2.09051 -0.00000 0.00001 -0.00000 0.00000 2.09051 A30 2.08185 -0.00000 -0.00001 0.00000 -0.00001 2.08184 A31 2.15282 0.00000 -0.00001 0.00003 0.00001 2.15283 A32 2.07473 -0.00000 0.00001 -0.00002 -0.00001 2.07472 A33 2.05564 -0.00000 0.00000 -0.00001 -0.00001 2.05563 A34 2.11073 -0.00000 -0.00000 -0.00000 -0.00000 2.11073 A35 2.09045 0.00000 -0.00001 0.00001 0.00001 2.09046 A36 2.08191 -0.00000 0.00001 -0.00001 -0.00001 2.08191 A37 2.10238 0.00000 -0.00000 0.00001 0.00001 2.10239 A38 2.08699 -0.00000 0.00000 -0.00001 -0.00001 2.08698 A39 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A40 2.08430 -0.00000 0.00000 -0.00001 -0.00001 2.08429 A41 2.09864 -0.00000 0.00001 -0.00002 -0.00001 2.09862 A42 2.10023 0.00000 -0.00001 0.00003 0.00002 2.10025 A43 2.09595 -0.00000 0.00000 -0.00000 -0.00000 2.09595 A44 2.09720 0.00000 -0.00001 0.00002 0.00001 2.09721 A45 2.09003 -0.00000 0.00001 -0.00002 -0.00001 2.09002 A46 2.11729 0.00000 -0.00000 0.00001 0.00001 2.11730 A47 2.07657 -0.00000 -0.00000 -0.00000 -0.00000 2.07656 A48 2.08932 -0.00000 0.00001 -0.00001 -0.00001 2.08931 D1 3.12860 -0.00052 -0.00002 0.00002 0.00001 3.12861 D2 -0.08876 0.00051 0.00001 -0.00002 -0.00001 -0.08877 D3 -0.04091 -0.00051 -0.00001 0.00004 0.00004 -0.04088 D4 3.02491 0.00051 0.00002 0.00000 0.00002 3.02493 D5 -0.17818 0.00000 0.00013 0.00008 0.00021 -0.17797 D6 2.96446 0.00000 0.00013 0.00007 0.00020 2.96466 D7 2.99069 0.00000 0.00012 0.00006 0.00018 2.99087 D8 -0.14986 0.00000 0.00012 0.00005 0.00017 -0.14969 D9 -0.62832 0.00203 -0.00000 0.00000 0.00000 -0.62832 D10 2.58657 0.00103 -0.00001 0.00005 0.00004 2.58661 D11 2.58664 0.00103 -0.00002 0.00004 0.00002 2.58665 D12 -0.48166 0.00003 -0.00003 0.00008 0.00006 -0.48160 D13 3.12866 -0.00051 -0.00001 0.00003 0.00003 3.12869 D14 -0.04072 -0.00051 0.00001 0.00005 0.00006 -0.04066 D15 -0.08863 0.00051 -0.00000 -0.00001 -0.00001 -0.08865 D16 3.02517 0.00051 0.00001 0.00000 0.00002 3.02518 D17 2.96574 0.00000 0.00032 -0.00000 0.00031 2.96605 D18 -0.17695 0.00000 0.00032 0.00000 0.00033 -0.17662 D19 -0.14871 0.00000 0.00030 -0.00002 0.00029 -0.14842 D20 2.99179 0.00000 0.00031 -0.00001 0.00030 2.99209 D21 -3.13083 0.00000 0.00000 -0.00002 -0.00001 -3.13084 D22 0.00505 -0.00000 -0.00000 -0.00001 -0.00001 0.00504 D23 0.01179 -0.00000 -0.00000 -0.00002 -0.00002 0.01177 D24 -3.13551 -0.00000 -0.00001 -0.00002 -0.00002 -3.13553 D25 3.12890 0.00000 0.00001 0.00001 0.00002 3.12892 D26 -0.02704 -0.00000 0.00004 -0.00001 0.00003 -0.02702 D27 -0.01377 0.00000 0.00002 0.00001 0.00003 -0.01375 D28 3.11347 0.00000 0.00005 -0.00001 0.00004 3.11351 D29 -0.00293 -0.00000 -0.00001 0.00001 0.00001 -0.00292 D30 3.13917 -0.00000 0.00000 -0.00001 -0.00000 3.13917 D31 -3.13877 0.00000 -0.00000 0.00001 0.00001 -3.13877 D32 0.00332 0.00000 0.00001 -0.00001 -0.00000 0.00332 D33 -0.00428 0.00000 0.00001 0.00000 0.00001 -0.00427 D34 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D35 3.13680 0.00000 -0.00001 0.00003 0.00002 3.13682 D36 0.00178 0.00000 -0.00001 0.00002 0.00001 0.00179 D37 0.00228 0.00000 0.00001 -0.00002 -0.00001 0.00228 D38 -3.13092 0.00000 -0.00002 0.00001 -0.00001 -3.13094 D39 3.13731 0.00000 0.00001 -0.00001 0.00000 3.13731 D40 0.00410 0.00000 -0.00002 0.00002 -0.00000 0.00410 D41 0.00697 -0.00000 -0.00002 0.00001 -0.00001 0.00696 D42 -3.12035 0.00000 -0.00005 0.00003 -0.00002 -3.12037 D43 3.14021 -0.00000 0.00001 -0.00002 -0.00001 3.14020 D44 0.01289 0.00000 -0.00002 0.00000 -0.00001 0.01288 D45 3.12873 -0.00000 0.00002 -0.00002 0.00000 3.12874 D46 -0.02724 -0.00000 0.00001 0.00001 0.00002 -0.02722 D47 -0.01389 0.00000 0.00002 -0.00000 0.00002 -0.01388 D48 3.11332 0.00000 0.00001 0.00002 0.00003 3.11336 D49 -3.13066 0.00000 -0.00002 0.00001 -0.00000 -3.13066 D50 0.00517 0.00000 -0.00001 0.00001 0.00000 0.00517 D51 0.01191 -0.00000 -0.00001 -0.00000 -0.00001 0.01190 D52 -3.13543 -0.00000 -0.00001 -0.00000 -0.00001 -3.13545 D53 0.00701 -0.00000 -0.00002 0.00001 -0.00001 0.00700 D54 3.14024 0.00000 -0.00001 0.00002 0.00000 3.14025 D55 -3.12028 -0.00000 -0.00001 -0.00002 -0.00002 -3.12030 D56 0.01295 -0.00000 -0.00000 -0.00001 -0.00001 0.01294 D57 0.00232 -0.00000 0.00000 -0.00001 -0.00001 0.00232 D58 3.13728 0.00000 0.00001 -0.00001 0.00000 3.13729 D59 -3.13088 -0.00000 -0.00000 -0.00002 -0.00002 -3.13090 D60 0.00408 -0.00000 0.00001 -0.00001 -0.00001 0.00407 D61 -0.00432 0.00000 0.00001 0.00001 0.00001 -0.00431 D62 3.13672 0.00000 0.00001 0.00001 0.00001 3.13674 D63 -3.13928 0.00000 -0.00000 0.00000 0.00000 -3.13928 D64 0.00177 0.00000 -0.00000 0.00001 0.00000 0.00177 D65 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D66 -3.13877 -0.00000 -0.00000 0.00000 -0.00000 -3.13877 D67 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D68 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00336 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.456950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4648 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4568 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3518 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4648 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0898 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4078 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4092 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3985 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3912 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0862 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4092 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4078 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3912 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0862 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3985 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3933 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.2189 -DE/DX = 0.0 ! ! A2 A(2,1,28) 117.7375 -DE/DX = 0.0 ! ! A3 A(17,1,28) 115.0263 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.1776 -DE/DX = 0.0 ! ! A5 A(1,2,29) 119.13 -DE/DX = 0.0001 ! ! A6 A(3,2,29) 115.5622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.1735 -DE/DX = 0.0 ! ! A8 A(2,3,30) 115.5631 -DE/DX = 0.0 ! ! A9 A(4,3,30) 119.1334 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 127.2255 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.7359 -DE/DX = 0.0 ! ! A12 A(5,4,16) 115.0214 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.8702 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.3513 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7784 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3124 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9781 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.7087 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0894 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7487 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1618 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4206 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3356 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2426 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4582 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.965 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5751 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9364 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.7774 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2811 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.3473 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8733 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7794 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9361 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.7741 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2847 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4575 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5757 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.965 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4215 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.243 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3344 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0892 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1607 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7501 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3116 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9785 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.7091 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 179.2556 -DE/DX = -0.0005 ! ! D2 D(17,1,2,29) -5.0856 -DE/DX = 0.0005 ! ! D3 D(28,1,2,3) -2.3441 -DE/DX = -0.0005 ! ! D4 D(28,1,2,29) 173.3147 -DE/DX = 0.0005 ! ! D5 D(2,1,17,18) -10.2088 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 169.851 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 171.3538 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -8.5864 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -36.0 -DE/DX = 0.002 ! ! D10 D(1,2,3,30) 148.1996 -DE/DX = 0.001 ! ! D11 D(29,2,3,4) 148.2034 -DE/DX = 0.001 ! ! D12 D(29,2,3,30) -27.5971 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 179.2592 -DE/DX = -0.0005 ! ! D14 D(2,3,4,16) -2.3332 -DE/DX = -0.0005 ! ! D15 D(30,3,4,5) -5.0783 -DE/DX = 0.0005 ! ! D16 D(30,3,4,16) 173.3294 -DE/DX = 0.0005 ! ! D17 D(3,4,5,6) 169.9241 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -10.1384 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -8.5205 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 171.417 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.3834 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.2896 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.6756 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.6514 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.2726 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.5494 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.7892 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.3888 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1678 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8611 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.8384 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1905 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.2455 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.8688 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7254 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.1022 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1308 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.3887 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.7544 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.235 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.3992 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -178.7828 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9206 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.7385 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.2632 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.5605 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.796 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.3803 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.3738 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.2964 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.6827 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.6472 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.4014 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9225 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -178.7789 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.7422 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1332 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.7531 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.386 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.2339 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.2477 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.7211 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8673 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.1015 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1705 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.8382 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8607 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04360870 RMS(Int)= 0.01233756 Iteration 2 RMS(Cart)= 0.00225929 RMS(Int)= 0.01231332 Iteration 3 RMS(Cart)= 0.00001866 RMS(Int)= 0.01231331 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.01231331 Iteration 1 RMS(Cart)= 0.02283164 RMS(Int)= 0.00625966 Iteration 2 RMS(Cart)= 0.01153554 RMS(Int)= 0.00699672 Iteration 3 RMS(Cart)= 0.00584848 RMS(Int)= 0.00783817 Iteration 4 RMS(Cart)= 0.00296919 RMS(Int)= 0.00835029 Iteration 5 RMS(Cart)= 0.00150828 RMS(Int)= 0.00862810 Iteration 6 RMS(Cart)= 0.00076638 RMS(Int)= 0.00877334 Iteration 7 RMS(Cart)= 0.00038946 RMS(Int)= 0.00884814 Iteration 8 RMS(Cart)= 0.00019793 RMS(Int)= 0.00888641 Iteration 9 RMS(Cart)= 0.00010059 RMS(Int)= 0.00890592 Iteration 10 RMS(Cart)= 0.00005112 RMS(Int)= 0.00891585 Iteration 11 RMS(Cart)= 0.00002598 RMS(Int)= 0.00892090 Iteration 12 RMS(Cart)= 0.00001321 RMS(Int)= 0.00892347 Iteration 13 RMS(Cart)= 0.00000671 RMS(Int)= 0.00892478 Iteration 14 RMS(Cart)= 0.00000341 RMS(Int)= 0.00892544 Iteration 15 RMS(Cart)= 0.00000173 RMS(Int)= 0.00892578 Iteration 16 RMS(Cart)= 0.00000088 RMS(Int)= 0.00892595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151525 -0.187727 0.084606 2 6 0 1.068942 0.019151 -0.458909 3 6 0 2.330267 -0.021391 0.269294 4 6 0 2.470050 0.187621 1.597646 5 6 0 3.699864 0.082760 2.386494 6 6 0 3.695384 0.543869 3.716844 7 6 0 4.839904 0.480409 4.508946 8 6 0 6.021535 -0.051067 3.989752 9 6 0 6.042977 -0.522096 2.672911 10 6 0 4.899146 -0.460609 1.883353 11 1 0 4.931746 -0.850104 0.869746 12 1 0 6.955815 -0.946924 2.262747 13 1 0 6.915838 -0.104440 4.604596 14 1 0 4.808492 0.845859 5.532278 15 1 0 2.778450 0.961742 4.126953 16 1 0 1.586742 0.491878 2.159204 17 6 0 -1.449429 -0.082568 -0.586312 18 6 0 -1.612747 0.460343 -1.876757 19 6 0 -2.868232 0.521985 -2.472987 20 6 0 -3.998297 0.051623 -1.796144 21 6 0 -3.857707 -0.479299 -0.512928 22 6 0 -2.599678 -0.542910 0.082627 23 1 0 -2.496842 -0.960344 1.081998 24 1 0 -4.728537 -0.844155 0.025851 25 1 0 -4.977755 0.105137 -2.263537 26 1 0 -2.968989 0.946411 -3.468827 27 1 0 -0.750912 0.849361 -2.411612 28 1 0 -0.196503 -0.490361 1.130811 29 1 0 1.145104 0.264015 -1.518184 30 1 0 3.209235 -0.268170 -0.325957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351942 0.000000 3 C 2.494207 1.457005 0.000000 4 C 3.050054 2.494174 1.351941 0.000000 5 C 4.495003 3.875838 2.523723 1.464828 0.000000 6 C 5.341076 4.960891 3.750822 2.473733 1.408003 7 C 6.703399 6.253999 4.952245 3.765316 2.441847 8 C 7.305855 6.657605 5.241007 4.288612 2.824625 9 C 6.721829 5.902734 4.451100 3.798118 2.436814 10 C 5.368355 4.515177 3.065491 2.530284 1.409496 11 H 5.186023 4.176385 2.795533 2.768874 2.165247 12 H 7.472280 6.557133 5.121148 4.674574 3.417130 13 H 8.389569 7.735667 6.311038 5.375135 3.911203 14 H 7.439570 7.110696 5.881558 4.624167 3.421598 15 H 5.123144 4.984077 4.006114 2.663038 2.156573 16 H 2.790590 2.710370 2.094763 1.090024 2.164329 17 C 1.464836 2.523642 3.875810 4.494996 5.948120 18 C 2.530239 3.065354 4.514971 5.367968 6.822149 19 C 3.798087 4.450920 5.902521 6.721540 8.182137 20 C 4.288609 5.240817 6.657484 7.305876 8.761114 21 C 3.765348 4.952094 6.254004 6.703716 8.114150 22 C 2.473785 3.750726 4.960966 5.341451 6.736727 23 H 2.663126 4.006073 4.984285 5.123840 6.417861 24 H 4.624218 5.881416 7.110761 7.440078 8.801690 25 H 5.375132 6.310834 7.735531 8.389597 9.845017 26 H 4.674533 5.120967 6.556851 7.471817 8.916517 27 H 2.768739 2.795382 4.176018 5.185233 6.589302 28 H 1.090025 2.094794 2.710482 2.790717 4.133628 29 H 2.110511 1.089873 2.163596 3.386696 4.669707 30 H 3.386701 2.163582 1.089867 2.110542 2.778716 6 7 8 9 10 6 C 0.000000 7 C 1.393334 0.000000 8 C 2.416487 1.395809 0.000000 9 C 2.781595 2.413178 1.398713 0.000000 10 C 2.412407 2.789761 2.421653 1.391234 0.000000 11 H 3.402605 3.875884 3.400079 2.143321 1.086355 12 H 3.868756 3.399967 2.158237 1.087192 2.147168 13 H 3.402901 2.158866 1.086581 2.160493 3.405740 14 H 2.150816 1.087082 2.157623 3.401652 3.876820 15 H 1.087922 2.151090 3.400325 3.869515 3.399143 16 H 2.622082 4.013038 4.828363 4.598920 3.457650 17 C 6.736370 8.113834 8.761088 8.182412 6.822504 18 C 7.711783 9.078232 9.641563 8.959619 7.575706 19 C 9.021948 10.400215 11.005606 10.343114 8.959651 20 C 9.477767 10.865165 11.570834 11.005853 9.641866 21 C 8.717053 10.089038 10.865401 10.400718 9.078820 22 C 7.349586 8.717044 9.478019 9.022499 7.712441 23 H 6.895559 8.224815 9.046799 8.697791 7.456041 24 H 9.301209 10.649304 11.485015 11.096674 9.812732 25 H 10.544230 11.932887 12.653554 12.092084 10.727066 26 H 9.808658 11.173219 11.724116 11.004226 9.619411 27 H 7.577654 8.904351 9.362386 8.595940 7.217055 28 H 4.785811 6.141627 6.857881 6.427301 5.151004 29 H 5.829902 7.072812 7.363167 6.494028 5.117456 30 H 4.152107 5.157106 5.155727 4.133737 2.788168 11 12 13 14 15 11 H 0.000000 12 H 2.459000 0.000000 13 H 4.294384 2.489103 0.000000 14 H 4.962931 4.302894 2.490897 0.000000 15 H 4.304517 4.956677 4.299170 2.471728 0.000000 16 H 3.827880 5.559479 5.893623 4.677884 2.347973 17 C 6.590039 8.916971 9.844983 8.801176 6.417197 18 C 7.217406 9.619571 10.726773 9.811969 7.455102 19 C 8.596287 11.004398 12.091841 11.096002 8.696989 20 C 9.363000 11.724516 12.653544 11.484604 9.046309 21 C 8.905266 11.173867 11.933098 10.649111 8.224577 22 C 7.578672 9.809362 10.544453 9.300987 6.895275 23 H 7.432438 9.526126 10.086615 8.742727 6.387086 24 H 9.697076 11.896989 12.534096 11.141446 8.742721 25 H 10.436866 12.806412 13.735819 12.533716 10.086172 26 H 9.190881 11.616255 12.806024 11.896185 9.525186 27 H 6.778502 9.190751 10.436281 9.695997 7.431141 28 H 5.147476 7.255714 7.924741 6.797674 4.464955 29 H 4.613256 7.037483 8.421731 7.966679 5.917957 30 H 2.176097 4.604233 6.170581 6.173946 4.639684 16 17 18 19 20 16 H 0.000000 17 C 4.133544 0.000000 18 C 5.150408 1.409494 0.000000 19 C 6.426889 2.436807 1.391235 0.000000 20 C 6.857935 2.824611 2.421653 1.398715 0.000000 21 C 6.142109 2.441840 2.789768 2.413185 1.395811 22 C 4.786342 1.408001 2.412413 2.781597 2.416482 23 H 4.465981 2.156577 3.399148 3.869515 3.400316 24 H 6.798451 3.421595 3.876826 3.401656 2.157622 25 H 7.924824 3.911190 3.405738 2.160490 1.086581 26 H 7.255069 3.417126 2.147171 1.087193 2.158238 27 H 5.146336 2.165210 1.086354 2.143359 3.400103 28 H 2.280866 2.164401 3.457607 4.598949 4.828504 29 H 3.710815 2.778508 2.787985 4.133409 5.155284 30 H 3.063688 4.669624 5.117345 6.493819 7.362896 21 22 23 24 25 21 C 0.000000 22 C 1.393330 0.000000 23 H 2.151080 1.087919 0.000000 24 H 1.087082 2.150817 2.471722 0.000000 25 H 2.158868 3.402897 4.299161 2.490896 0.000000 26 H 3.399973 3.868759 4.956677 4.302896 2.489098 27 H 3.875889 3.402585 4.304488 4.962935 4.294415 28 H 4.013279 2.622346 2.348367 4.678188 5.893775 29 H 5.156663 4.151761 4.639372 6.173472 6.170106 30 H 7.072567 5.829742 5.917834 7.966414 8.421424 26 27 28 29 30 26 H 0.000000 27 H 2.459063 0.000000 28 H 5.559466 3.827660 0.000000 29 H 4.603958 2.176171 3.063685 0.000000 30 H 7.037278 4.613198 3.710875 2.442389 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2667597 0.1540715 0.1469963 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 875.0762993741 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.001468 0.002046 -0.002538 Rot= 1.000000 -0.000191 0.000000 0.000329 Ang= -0.04 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) = -618.110923126 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883614 0.000008587 -0.000580608 2 6 0.000633817 0.005093007 0.000945960 3 6 -0.001138982 -0.005092541 -0.000069638 4 6 0.000940147 -0.000003624 0.000477934 5 6 -0.000399579 0.000492977 -0.000320267 6 6 0.000060246 -0.000026652 0.000068865 7 6 0.000044767 -0.000090795 -0.000006405 8 6 -0.000083648 0.000019382 -0.000049822 9 6 -0.000036764 0.000019333 0.000068833 10 6 0.000035682 -0.000047168 0.000012933 11 1 0.000018529 0.000108562 0.000159303 12 1 -0.000109857 0.000062357 0.000078322 13 1 -0.000006334 0.000005322 -0.000005059 14 1 0.000036690 -0.000053043 -0.000128618 15 1 0.000116793 -0.000035257 -0.000088309 16 1 0.000669794 0.000430989 0.000123044 17 6 0.000475482 -0.000497769 0.000187838 18 6 -0.000024794 0.000039694 -0.000021915 19 6 -0.000044791 -0.000021047 0.000063568 20 6 0.000088740 -0.000016713 0.000049252 21 6 -0.000020997 0.000095570 -0.000043059 22 6 -0.000088980 0.000029203 -0.000014777 23 1 0.000020732 0.000031994 -0.000145485 24 1 0.000093366 0.000050770 -0.000096753 25 1 0.000007385 -0.000005843 0.000002718 26 1 -0.000013327 -0.000060440 0.000135564 27 1 -0.000149805 -0.000105333 0.000060171 28 1 -0.000442514 -0.000429993 -0.000519828 29 1 0.000108723 -0.002114009 -0.000163682 30 1 0.000093094 0.002112479 -0.000180083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093007 RMS 0.000871226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257119 RMS 0.000451344 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 29 out of 31 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 0.00201 0.01404 0.01587 0.01641 Eigenvalues --- 0.01754 0.01757 0.01763 0.01763 0.01913 Eigenvalues --- 0.02020 0.02114 0.02159 0.02222 0.02332 Eigenvalues --- 0.02423 0.02430 0.02512 0.02611 0.02650 Eigenvalues --- 0.02657 0.02701 0.02727 0.02811 0.02849 Eigenvalues --- 0.03180 0.11439 0.12007 0.12180 0.13130 Eigenvalues --- 0.13792 0.14341 0.14415 0.15160 0.15651 Eigenvalues --- 0.15809 0.15959 0.15999 0.16015 0.16048 Eigenvalues --- 0.16931 0.17223 0.19668 0.20809 0.21637 Eigenvalues --- 0.21929 0.22133 0.22204 0.22411 0.23080 Eigenvalues --- 0.23854 0.25371 0.31853 0.32643 0.32802 Eigenvalues --- 0.33895 0.34414 0.34787 0.34801 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34872 0.34889 0.35042 0.35195 0.35960 Eigenvalues --- 0.36404 0.38332 0.38515 0.40259 0.40779 Eigenvalues --- 0.41918 0.42172 0.43171 0.44204 0.47482 Eigenvalues --- 0.49420 0.60615 0.641661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.39601291D-04 EMin= 1.93169555D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06050769 RMS(Int)= 0.00068767 Iteration 2 RMS(Cart)= 0.00215384 RMS(Int)= 0.00011772 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00011772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011772 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55480 0.00065 0.00000 0.00162 0.00162 2.55642 R2 2.76814 -0.00042 0.00000 -0.00220 -0.00220 2.76594 R3 2.05985 -0.00036 0.00000 -0.00071 -0.00071 2.05914 R4 2.75334 0.00034 0.00000 -0.00361 -0.00361 2.74973 R5 2.05956 -0.00031 0.00000 -0.00093 -0.00093 2.05863 R6 2.55480 0.00065 0.00000 0.00172 0.00172 2.55652 R7 2.05955 -0.00030 0.00000 -0.00089 -0.00089 2.05866 R8 2.76812 -0.00042 0.00000 -0.00228 -0.00228 2.76584 R9 2.05985 -0.00036 0.00000 -0.00066 -0.00066 2.05919 R10 2.66074 -0.00005 0.00000 0.00037 0.00037 2.66111 R11 2.66356 -0.00008 0.00000 0.00033 0.00033 2.66389 R12 2.63302 -0.00007 0.00000 -0.00045 -0.00045 2.63257 R13 2.05587 -0.00015 0.00000 -0.00037 -0.00037 2.05550 R14 2.63770 -0.00023 0.00000 -0.00039 -0.00039 2.63731 R15 2.05429 -0.00014 0.00000 -0.00039 -0.00039 2.05390 R16 2.64319 -0.00020 0.00000 -0.00042 -0.00042 2.64277 R17 2.05334 -0.00001 0.00000 -0.00005 -0.00005 2.05329 R18 2.62905 -0.00008 0.00000 -0.00039 -0.00039 2.62866 R19 2.05450 -0.00015 0.00000 -0.00036 -0.00036 2.05413 R20 2.05291 -0.00019 0.00000 -0.00052 -0.00052 2.05240 R21 2.66356 -0.00008 0.00000 0.00020 0.00021 2.66376 R22 2.66074 -0.00005 0.00000 0.00046 0.00046 2.66119 R23 2.62905 -0.00008 0.00000 -0.00030 -0.00030 2.62875 R24 2.05291 -0.00019 0.00000 -0.00047 -0.00047 2.05244 R25 2.64319 -0.00021 0.00000 -0.00034 -0.00034 2.64285 R26 2.05450 -0.00015 0.00000 -0.00037 -0.00037 2.05413 R27 2.63770 -0.00023 0.00000 -0.00047 -0.00047 2.63723 R28 2.05334 -0.00001 0.00000 -0.00005 -0.00005 2.05329 R29 2.63301 -0.00007 0.00000 -0.00032 -0.00032 2.63269 R30 2.05429 -0.00014 0.00000 -0.00037 -0.00037 2.05391 R31 2.05587 -0.00014 0.00000 -0.00035 -0.00035 2.05552 A1 2.22025 -0.00001 0.00000 -0.00102 -0.00102 2.21923 A2 2.05511 0.00050 0.00000 0.00531 0.00531 2.06042 A3 2.00752 -0.00050 0.00000 -0.00443 -0.00444 2.00308 A4 2.18502 0.00226 0.00000 0.01721 0.01663 2.20164 A5 2.08083 -0.00115 0.00000 -0.00750 -0.00808 2.07275 A6 2.01697 -0.00106 0.00000 -0.00809 -0.00867 2.00830 A7 2.18497 0.00226 0.00000 0.01706 0.01648 2.20145 A8 2.01696 -0.00106 0.00000 -0.00810 -0.00868 2.00828 A9 2.08089 -0.00115 0.00000 -0.00735 -0.00793 2.07296 A10 2.22040 -0.00003 0.00000 -0.00086 -0.00086 2.21954 A11 2.05506 0.00051 0.00000 0.00491 0.00490 2.05996 A12 2.00743 -0.00049 0.00000 -0.00418 -0.00418 2.00325 A13 2.07454 0.00001 0.00000 -0.00048 -0.00048 2.07407 A14 2.15281 0.00014 0.00000 0.00149 0.00148 2.15430 A15 2.05583 -0.00015 0.00000 -0.00101 -0.00101 2.05482 A16 2.11719 0.00007 0.00000 0.00058 0.00058 2.11777 A17 2.07676 -0.00006 0.00000 -0.00056 -0.00056 2.07620 A18 2.08922 -0.00001 0.00000 -0.00002 -0.00002 2.08921 A19 2.09586 0.00003 0.00000 0.00013 0.00013 2.09599 A20 2.08991 0.00002 0.00000 0.00007 0.00007 2.08997 A21 2.09742 -0.00005 0.00000 -0.00020 -0.00020 2.09723 A22 2.08449 -0.00005 0.00000 -0.00039 -0.00039 2.08410 A23 2.10015 0.00002 0.00000 0.00017 0.00017 2.10032 A24 2.09852 0.00003 0.00000 0.00022 0.00022 2.09875 A25 2.10229 0.00007 0.00000 0.00042 0.00042 2.10271 A26 2.09399 -0.00006 0.00000 -0.00031 -0.00031 2.09368 A27 2.08688 -0.00001 0.00000 -0.00011 -0.00011 2.08678 A28 2.11064 0.00003 0.00000 0.00027 0.00027 2.11091 A29 2.09072 -0.00000 0.00000 0.00011 0.00011 2.09082 A30 2.08174 -0.00003 0.00000 -0.00037 -0.00037 2.08137 A31 2.15274 0.00014 0.00000 0.00185 0.00185 2.15459 A32 2.07461 0.00001 0.00000 -0.00069 -0.00069 2.07391 A33 2.05584 -0.00015 0.00000 -0.00116 -0.00116 2.05468 A34 2.11063 0.00003 0.00000 0.00024 0.00024 2.11087 A35 2.09066 0.00000 0.00000 0.00042 0.00042 2.09108 A36 2.08180 -0.00003 0.00000 -0.00065 -0.00065 2.08115 A37 2.10228 0.00007 0.00000 0.00061 0.00061 2.10289 A38 2.08688 -0.00001 0.00000 -0.00034 -0.00034 2.08654 A39 2.09399 -0.00006 0.00000 -0.00027 -0.00027 2.09372 A40 2.08450 -0.00005 0.00000 -0.00052 -0.00052 2.08397 A41 2.09852 0.00003 0.00000 -0.00003 -0.00003 2.09849 A42 2.10015 0.00002 0.00000 0.00056 0.00056 2.10071 A43 2.09585 0.00003 0.00000 0.00006 0.00006 2.09591 A44 2.09742 -0.00005 0.00000 0.00011 0.00011 2.09753 A45 2.08992 0.00002 0.00000 -0.00016 -0.00016 2.08975 A46 2.11719 0.00007 0.00000 0.00078 0.00078 2.11797 A47 2.07677 -0.00007 0.00000 -0.00046 -0.00046 2.07630 A48 2.08921 -0.00000 0.00000 -0.00031 -0.00031 2.08890 D1 3.07540 0.00100 0.00000 0.03626 0.03625 3.11166 D2 -0.03557 -0.00065 0.00000 -0.03018 -0.03016 -0.06573 D3 -0.09408 0.00058 0.00000 0.02992 0.02990 -0.06418 D4 3.07812 -0.00107 0.00000 -0.03652 -0.03651 3.04161 D5 -0.17796 -0.00017 0.00000 0.00885 0.00886 -0.16911 D6 2.96466 -0.00012 0.00000 0.00988 0.00989 2.97455 D7 2.99087 0.00023 0.00000 0.01491 0.01490 3.00577 D8 -0.14969 0.00027 0.00000 0.01594 0.01593 -0.13376 D9 -0.41888 -0.00131 0.00000 0.00000 0.00000 -0.41888 D10 2.69305 0.00028 0.00000 0.06443 0.06443 2.75748 D11 2.69309 0.00028 0.00000 0.06426 0.06426 2.75736 D12 -0.47816 0.00187 0.00000 0.12869 0.12869 -0.34947 D13 3.07549 0.00100 0.00000 0.03630 0.03629 3.11178 D14 -0.09387 0.00058 0.00000 0.03042 0.03040 -0.06347 D15 -0.03545 -0.00065 0.00000 -0.03031 -0.03029 -0.06574 D16 3.07838 -0.00107 0.00000 -0.03619 -0.03618 3.04220 D17 2.96605 -0.00012 0.00000 0.01146 0.01147 2.97752 D18 -0.17662 -0.00016 0.00000 0.01047 0.01048 -0.16614 D19 -0.14842 0.00027 0.00000 0.01708 0.01707 -0.13135 D20 2.99209 0.00023 0.00000 0.01609 0.01608 3.00817 D21 -3.13084 -0.00005 0.00000 -0.00139 -0.00139 -3.13224 D22 0.00504 -0.00004 0.00000 -0.00119 -0.00119 0.00385 D23 0.01177 -0.00002 0.00000 -0.00046 -0.00046 0.01131 D24 -3.13553 -0.00000 0.00000 -0.00026 -0.00026 -3.13579 D25 3.12891 0.00004 0.00000 0.00117 0.00117 3.13009 D26 -0.02702 0.00006 0.00000 0.00200 0.00200 -0.02502 D27 -0.01375 0.00000 0.00000 0.00019 0.00019 -0.01355 D28 3.11350 0.00002 0.00000 0.00102 0.00102 3.11452 D29 -0.00292 0.00002 0.00000 0.00033 0.00033 -0.00259 D30 3.13917 0.00001 0.00000 -0.00010 -0.00010 3.13906 D31 -3.13877 0.00001 0.00000 0.00013 0.00013 -3.13863 D32 0.00332 -0.00001 0.00000 -0.00030 -0.00030 0.00302 D33 -0.00428 -0.00001 0.00000 0.00006 0.00006 -0.00421 D34 -3.13930 -0.00001 0.00000 -0.00031 -0.00031 -3.13962 D35 3.13682 0.00000 0.00000 0.00050 0.00050 3.13732 D36 0.00179 0.00000 0.00000 0.00013 0.00013 0.00192 D37 0.00228 -0.00000 0.00000 -0.00033 -0.00033 0.00195 D38 -3.13093 -0.00000 0.00000 -0.00049 -0.00049 -3.13143 D39 3.13731 -0.00000 0.00000 0.00005 0.00005 3.13736 D40 0.00410 -0.00000 0.00000 -0.00012 -0.00012 0.00398 D41 0.00696 0.00001 0.00000 0.00020 0.00020 0.00716 D42 -3.12037 -0.00001 0.00000 -0.00062 -0.00062 -3.12099 D43 3.14020 0.00001 0.00000 0.00037 0.00037 3.14057 D44 0.01287 -0.00001 0.00000 -0.00046 -0.00046 0.01242 D45 3.12873 0.00005 0.00000 0.00127 0.00127 3.13000 D46 -0.02722 0.00006 0.00000 0.00180 0.00180 -0.02542 D47 -0.01388 0.00000 0.00000 0.00024 0.00024 -0.01363 D48 3.11335 0.00002 0.00000 0.00078 0.00078 3.11414 D49 -3.13066 -0.00006 0.00000 -0.00132 -0.00132 -3.13198 D50 0.00517 -0.00005 0.00000 -0.00137 -0.00137 0.00380 D51 0.01190 -0.00002 0.00000 -0.00035 -0.00035 0.01155 D52 -3.13545 -0.00001 0.00000 -0.00040 -0.00040 -3.13585 D53 0.00700 0.00001 0.00000 0.00006 0.00006 0.00706 D54 3.14025 0.00000 0.00000 0.00012 0.00012 3.14036 D55 -3.12030 -0.00000 0.00000 -0.00049 -0.00049 -3.12079 D56 0.01294 -0.00001 0.00000 -0.00043 -0.00043 0.01252 D57 0.00232 -0.00000 0.00000 -0.00025 -0.00025 0.00207 D58 3.13729 -0.00000 0.00000 -0.00001 -0.00001 3.13728 D59 -3.13090 -0.00000 0.00000 -0.00031 -0.00031 -3.13120 D60 0.00408 0.00000 0.00000 -0.00007 -0.00007 0.00400 D61 -0.00431 -0.00001 0.00000 0.00014 0.00014 -0.00417 D62 3.13674 0.00001 0.00000 0.00050 0.00050 3.13724 D63 -3.13928 -0.00001 0.00000 -0.00009 -0.00009 -3.13937 D64 0.00177 0.00000 0.00000 0.00027 0.00027 0.00204 D65 -0.00298 0.00002 0.00000 0.00016 0.00016 -0.00282 D66 -3.13877 0.00001 0.00000 0.00021 0.00021 -3.13856 D67 3.13916 0.00000 0.00000 -0.00020 -0.00020 3.13896 D68 0.00336 -0.00001 0.00000 -0.00015 -0.00015 0.00321 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.150676 0.001800 NO RMS Displacement 0.059384 0.001200 NO Predicted change in Energy=-3.318052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194188 -0.161633 0.118127 2 6 0 1.039001 0.029368 -0.404208 3 6 0 2.298012 -0.032899 0.322642 4 6 0 2.462570 0.161699 1.651271 5 6 0 3.710602 0.070741 2.410433 6 6 0 3.722953 0.501377 3.751112 7 6 0 4.884468 0.448484 4.518446 8 6 0 6.067803 -0.041233 3.963823 9 6 0 6.073476 -0.481199 2.636353 10 6 0 4.912758 -0.430698 1.871408 11 1 0 4.934852 -0.795483 0.848659 12 1 0 6.987844 -0.873125 2.198294 13 1 0 6.975618 -0.086005 4.559192 14 1 0 4.865244 0.789901 5.550128 15 1 0 2.804850 0.886804 4.188920 16 1 0 1.590298 0.446627 2.238938 17 6 0 -1.475341 -0.070262 -0.583750 18 6 0 -1.609200 0.430961 -1.894412 19 6 0 -2.851936 0.481598 -2.517416 20 6 0 -3.999098 0.041902 -1.849140 21 6 0 -3.888176 -0.447584 -0.546951 22 6 0 -2.642973 -0.500420 0.075602 23 1 0 -2.563640 -0.885782 1.089689 24 1 0 -4.772047 -0.788814 -0.014364 25 1 0 -4.968314 0.087035 -2.338204 26 1 0 -2.929262 0.873578 -3.528324 27 1 0 -0.734510 0.795807 -2.424907 28 1 0 -0.267930 -0.444102 1.167942 29 1 0 1.131943 0.218955 -1.472930 30 1 0 3.176662 -0.225598 -0.291870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352801 0.000000 3 C 2.503889 1.455094 0.000000 4 C 3.084386 2.503808 1.352850 0.000000 5 C 4.533878 3.880898 2.522900 1.463620 0.000000 6 C 5.383507 4.969212 3.751041 2.472504 1.408197 7 C 6.747429 6.260655 4.952399 3.764110 2.442206 8 C 7.349585 6.661346 5.241144 4.287981 2.825235 9 C 6.762189 5.903527 4.450659 3.797677 2.436976 10 C 5.406226 4.516202 3.064933 2.530378 1.409669 11 H 5.219434 4.174651 2.794844 2.769939 2.165241 12 H 7.510985 6.555627 5.120407 4.674205 3.417045 13 H 8.434150 7.738997 6.311194 5.374473 3.911785 14 H 7.483977 7.118474 5.881692 4.622615 3.421707 15 H 5.163797 4.995021 4.006350 2.661314 2.156238 16 H 2.837642 2.732079 2.098332 1.089676 2.160183 17 C 1.463671 2.522712 3.880868 4.533902 5.989910 18 C 2.530561 3.065118 4.516281 5.405893 6.852864 19 C 3.797823 4.450792 5.903609 6.761972 8.217020 20 C 4.288229 5.241224 6.661519 7.349856 8.808194 21 C 3.764259 4.952265 6.260757 6.747991 8.170448 22 C 2.472475 3.750710 4.969199 5.384023 6.793054 23 H 2.661320 4.006026 4.995140 5.164821 6.482701 24 H 4.622522 5.881299 7.118337 7.484484 8.864188 25 H 5.374725 6.311219 7.739120 8.434424 9.893098 26 H 4.674281 5.120538 6.555611 7.510449 8.944338 27 H 2.770499 2.795710 4.175161 5.219065 6.607969 28 H 1.089650 2.098546 2.732705 2.838350 4.199710 29 H 2.105929 1.089380 2.155743 3.396245 4.663900 30 H 3.396295 2.155742 1.089396 2.106116 2.770442 6 7 8 9 10 6 C 0.000000 7 C 1.393096 0.000000 8 C 2.416194 1.395604 0.000000 9 C 2.780846 2.412535 1.398492 0.000000 10 C 2.411988 2.789368 2.421573 1.391028 0.000000 11 H 3.402172 3.875220 3.399517 2.142683 1.086081 12 H 3.867817 3.399110 2.157687 1.087000 2.146760 13 H 3.402623 2.158761 1.086553 2.160404 3.405641 14 H 2.150474 1.086878 2.157150 3.400825 3.876223 15 H 1.087724 2.150703 3.399821 3.868568 3.398522 16 H 2.614934 4.005960 4.822995 4.595398 3.455939 17 C 6.792647 8.169986 8.807967 8.217212 6.853139 18 C 7.765870 9.126487 9.668415 8.965678 7.580223 19 C 9.084272 10.457361 11.038186 10.351391 8.965742 20 C 9.550079 10.937514 11.624971 11.038570 9.668868 21 C 8.792221 10.169586 10.937720 10.457967 9.127167 22 C 7.418758 8.792135 9.550222 9.084839 7.766521 23 H 6.966249 8.307283 9.136504 8.783828 7.530917 24 H 9.381280 10.738974 11.570964 11.168989 9.873188 25 H 10.620242 12.009229 12.709361 12.123953 10.752881 26 H 9.868165 11.224331 11.743778 10.994907 9.610178 27 H 7.622261 8.938887 9.369523 8.578798 7.200991 28 H 4.847044 6.210458 6.936913 6.509304 5.228247 29 H 5.838125 7.073239 7.347700 6.464919 5.089323 30 H 4.143986 5.148798 5.148165 4.126906 2.781342 11 12 13 14 15 11 H 0.000000 12 H 2.458112 0.000000 13 H 4.293732 2.488684 0.000000 14 H 4.962067 4.301846 2.490551 0.000000 15 H 4.303991 4.955540 4.298694 2.471337 0.000000 16 H 3.829067 5.556698 5.888034 4.669806 2.339085 17 C 6.608201 8.944822 9.892866 8.863823 6.481850 18 C 7.200918 9.610413 10.752458 9.872611 7.529844 19 C 8.578780 10.995202 12.123588 11.168492 8.782845 20 C 9.369888 11.744441 12.709346 11.570879 9.135958 21 C 8.939496 11.225207 12.009391 10.739093 8.306965 22 C 7.622868 9.869010 10.620340 9.381295 6.965812 23 H 7.502908 9.615612 10.182069 8.825631 6.447323 24 H 9.745191 11.966537 12.626124 11.239809 8.825228 25 H 10.440672 12.823861 13.793532 12.626110 10.181603 26 H 9.153581 11.584218 12.823236 11.965770 9.614368 27 H 6.737218 9.153910 10.440369 9.744664 7.501870 28 H 5.224400 7.341113 8.006110 6.861181 4.509943 29 H 4.569571 6.997292 8.404049 7.974138 5.941480 30 H 2.171821 4.598403 6.163144 6.165346 4.631755 16 17 18 19 20 16 H 0.000000 17 C 4.199153 0.000000 18 C 5.227008 1.409602 0.000000 19 C 6.508270 2.436930 1.391076 0.000000 20 C 6.936681 2.825446 2.421783 1.398537 0.000000 21 C 6.210836 2.442437 2.789485 2.412448 1.395563 22 C 4.847423 1.408242 2.411870 2.780606 2.416158 23 H 4.511240 2.156354 3.398474 3.868339 3.399684 24 H 6.861715 3.421811 3.876344 3.400889 2.157300 25 H 8.005931 3.911995 3.405713 2.160289 1.086554 26 H 7.339621 3.416905 2.146659 1.086997 2.157752 27 H 5.222845 2.165356 1.086103 2.142610 3.399620 28 H 2.322379 2.160097 3.455829 4.595201 4.822924 29 H 3.746984 2.769877 2.781449 4.126891 5.147860 30 H 3.061605 4.663738 5.089566 6.465074 7.347665 21 22 23 24 25 21 C 0.000000 22 C 1.393160 0.000000 23 H 2.150583 1.087736 0.000000 24 H 1.086884 2.150400 2.470911 0.000000 25 H 2.158958 3.402759 4.298753 2.491157 0.000000 26 H 3.399054 3.867573 4.955308 4.302014 2.488527 27 H 3.875351 3.402203 4.304165 4.962202 4.293596 28 H 4.005878 2.614806 2.339121 4.669448 5.888019 29 H 5.148137 4.143121 4.630852 6.164424 6.162729 30 H 7.072926 5.837698 5.941011 7.973469 8.403919 26 27 28 29 30 26 H 0.000000 27 H 2.457746 0.000000 28 H 5.556428 3.829312 0.000000 29 H 4.598540 2.173169 3.061616 0.000000 30 H 6.997510 4.570600 3.747533 2.402792 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3174292 0.1526401 0.1455025 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.0164887505 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001693 0.000927 0.002996 Rot= 1.000000 -0.000085 0.000000 0.000148 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111240340 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075053 0.000114231 0.000140018 2 6 0.000039777 -0.000110679 -0.000216521 3 6 0.000191071 0.000127188 -0.000108002 4 6 -0.000243330 -0.000128939 -0.000037420 5 6 0.000066677 0.000059431 0.000013362 6 6 -0.000046489 -0.000003666 -0.000044767 7 6 0.000053177 0.000005947 0.000017246 8 6 -0.000002239 0.000031586 0.000044725 9 6 0.000014195 -0.000042955 -0.000017881 10 6 -0.000047982 0.000006708 -0.000015341 11 1 0.000016903 0.000005927 0.000000054 12 1 -0.000006562 0.000003151 0.000000197 13 1 0.000004720 -0.000002340 0.000000443 14 1 -0.000001021 -0.000006802 0.000005627 15 1 0.000002640 0.000001167 0.000012229 16 1 -0.000100222 -0.000119809 0.000021659 17 6 -0.000094106 -0.000106651 0.000034507 18 6 0.000012241 0.000015632 -0.000025011 19 6 0.000021455 0.000033078 -0.000009674 20 6 0.000021886 0.000013975 -0.000042017 21 6 0.000016702 -0.000004058 0.000018600 22 6 0.000017727 -0.000007566 0.000007670 23 1 0.000009319 0.000009152 -0.000001565 24 1 -0.000013726 0.000012135 -0.000018914 25 1 -0.000014766 -0.000014519 0.000021529 26 1 -0.000012972 -0.000007312 0.000002219 27 1 0.000000069 -0.000015273 0.000010684 28 1 0.000064005 0.000127677 0.000116544 29 1 -0.000021459 -0.000002253 0.000028379 30 1 -0.000022744 0.000005838 0.000041421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243330 RMS 0.000062981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505790 RMS 0.000085543 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 29 out of 31 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= -3.17D-04 DEPred=-3.32D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.2105D+00 5.7073D-01 Trust test= 9.56D-01 RLast= 1.90D-01 DXMaxT set to 7.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00201 0.01370 0.01584 0.01642 Eigenvalues --- 0.01754 0.01757 0.01763 0.01763 0.01916 Eigenvalues --- 0.02019 0.02113 0.02159 0.02222 0.02339 Eigenvalues --- 0.02420 0.02427 0.02513 0.02610 0.02655 Eigenvalues --- 0.02678 0.02701 0.02723 0.02798 0.02847 Eigenvalues --- 0.03181 0.11471 0.12005 0.12186 0.13154 Eigenvalues --- 0.13881 0.14329 0.14421 0.15163 0.15659 Eigenvalues --- 0.15809 0.15959 0.15999 0.16016 0.16049 Eigenvalues --- 0.17028 0.17938 0.19763 0.20811 0.21635 Eigenvalues --- 0.21928 0.22133 0.22204 0.22412 0.23080 Eigenvalues --- 0.23854 0.25371 0.31853 0.32643 0.32816 Eigenvalues --- 0.33895 0.34436 0.34788 0.34801 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34872 0.34891 0.35054 0.35215 0.35974 Eigenvalues --- 0.36428 0.38329 0.38512 0.40260 0.40780 Eigenvalues --- 0.41919 0.42173 0.43172 0.44203 0.47483 Eigenvalues --- 0.49425 0.60668 0.641671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.27507815D-06 EMin= 1.93068014D-03 Quartic linear search produced a step of -0.00384. Iteration 1 RMS(Cart)= 0.00818106 RMS(Int)= 0.00001423 Iteration 2 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 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 2.55642 -0.00002 -0.00001 0.00020 0.00019 2.55661 R2 2.76594 0.00003 0.00001 0.00001 0.00002 2.76596 R3 2.05914 0.00007 0.00000 0.00015 0.00016 2.05930 R4 2.74973 -0.00014 0.00001 0.00006 0.00007 2.74980 R5 2.05863 -0.00003 0.00000 -0.00027 -0.00027 2.05836 R6 2.55652 -0.00006 -0.00001 0.00011 0.00010 2.55661 R7 2.05866 -0.00004 0.00000 -0.00028 -0.00028 2.05838 R8 2.76584 0.00005 0.00001 0.00003 0.00004 2.76588 R9 2.05919 0.00006 0.00000 0.00012 0.00013 2.05932 R10 2.66111 0.00000 -0.00000 -0.00001 -0.00001 2.66110 R11 2.66389 -0.00001 -0.00000 0.00003 0.00003 2.66392 R12 2.63257 0.00006 0.00000 0.00011 0.00011 2.63268 R13 2.05550 0.00000 0.00000 0.00001 0.00001 2.05551 R14 2.63731 -0.00001 0.00000 -0.00004 -0.00004 2.63727 R15 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R16 2.64277 0.00004 0.00000 0.00010 0.00010 2.64287 R17 2.05329 0.00000 0.00000 0.00001 0.00001 2.05330 R18 2.62866 0.00002 0.00000 0.00001 0.00001 2.62868 R19 2.05413 -0.00001 0.00000 -0.00002 -0.00002 2.05411 R20 2.05240 -0.00000 0.00000 -0.00002 -0.00002 2.05238 R21 2.66376 0.00003 -0.00000 0.00015 0.00015 2.66391 R22 2.66119 -0.00003 -0.00000 -0.00011 -0.00011 2.66108 R23 2.62875 -0.00001 0.00000 -0.00006 -0.00006 2.62869 R24 2.05244 -0.00001 0.00000 -0.00006 -0.00005 2.05238 R25 2.64285 -0.00001 0.00000 0.00000 0.00001 2.64286 R26 2.05413 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R27 2.63723 0.00002 0.00000 0.00000 0.00001 2.63724 R28 2.05329 0.00000 0.00000 0.00001 0.00001 2.05330 R29 2.63269 0.00001 0.00000 0.00003 0.00003 2.63272 R30 2.05391 -0.00000 0.00000 -0.00002 -0.00001 2.05390 R31 2.05552 -0.00000 0.00000 -0.00001 -0.00001 2.05551 A1 2.21923 0.00002 0.00000 0.00046 0.00046 2.21969 A2 2.06042 -0.00009 -0.00002 -0.00060 -0.00062 2.05979 A3 2.00308 0.00007 0.00002 0.00021 0.00022 2.00331 A4 2.20164 -0.00051 -0.00006 -0.00237 -0.00243 2.19921 A5 2.07275 0.00024 0.00003 0.00108 0.00111 2.07386 A6 2.00830 0.00027 0.00003 0.00119 0.00122 2.00952 A7 2.20145 -0.00050 -0.00006 -0.00208 -0.00215 2.19930 A8 2.00828 0.00027 0.00003 0.00111 0.00114 2.00942 A9 2.07296 0.00023 0.00003 0.00089 0.00092 2.07388 A10 2.21954 0.00002 0.00000 0.00031 0.00031 2.21985 A11 2.05996 -0.00005 -0.00002 -0.00026 -0.00028 2.05969 A12 2.00325 0.00003 0.00002 -0.00000 0.00001 2.00326 A13 2.07407 0.00001 0.00000 0.00005 0.00005 2.07412 A14 2.15430 -0.00001 -0.00001 -0.00003 -0.00004 2.15426 A15 2.05482 -0.00000 0.00000 -0.00002 -0.00001 2.05480 A16 2.11777 0.00000 -0.00000 0.00001 0.00001 2.11778 A17 2.07620 0.00001 0.00000 0.00002 0.00002 2.07622 A18 2.08921 -0.00001 0.00000 -0.00003 -0.00003 2.08918 A19 2.09599 0.00000 -0.00000 0.00002 0.00002 2.09600 A20 2.08997 0.00000 -0.00000 0.00004 0.00004 2.09001 A21 2.09723 -0.00000 0.00000 -0.00006 -0.00006 2.09717 A22 2.08410 -0.00001 0.00000 -0.00004 -0.00004 2.08406 A23 2.10032 0.00001 -0.00000 0.00001 0.00001 2.10033 A24 2.09875 0.00000 -0.00000 0.00003 0.00003 2.09878 A25 2.10271 0.00001 -0.00000 0.00002 0.00002 2.10272 A26 2.09368 -0.00000 0.00000 -0.00002 -0.00002 2.09365 A27 2.08678 -0.00001 0.00000 0.00001 0.00001 2.08679 A28 2.11091 0.00000 -0.00000 0.00001 0.00001 2.11093 A29 2.09082 0.00001 -0.00000 0.00010 0.00010 2.09092 A30 2.08137 -0.00002 0.00000 -0.00011 -0.00011 2.08126 A31 2.15459 -0.00009 -0.00001 -0.00032 -0.00033 2.15426 A32 2.07391 0.00006 0.00000 0.00027 0.00027 2.07418 A33 2.05468 0.00003 0.00000 0.00005 0.00006 2.05474 A34 2.11087 0.00001 -0.00000 0.00005 0.00005 2.11092 A35 2.09108 -0.00002 -0.00000 -0.00006 -0.00006 2.09101 A36 2.08115 0.00001 0.00000 0.00002 0.00002 2.08117 A37 2.10289 -0.00003 -0.00000 -0.00010 -0.00011 2.10279 A38 2.08654 0.00003 0.00000 0.00017 0.00017 2.08672 A39 2.09372 -0.00000 0.00000 -0.00007 -0.00007 2.09365 A40 2.08397 0.00001 0.00000 0.00004 0.00005 2.08402 A41 2.09849 0.00002 0.00000 0.00014 0.00014 2.09863 A42 2.10071 -0.00004 -0.00000 -0.00019 -0.00019 2.10052 A43 2.09591 0.00001 -0.00000 0.00008 0.00008 2.09598 A44 2.09753 -0.00003 -0.00000 -0.00020 -0.00020 2.09733 A45 2.08975 0.00002 0.00000 0.00012 0.00012 2.08987 A46 2.11797 -0.00003 -0.00000 -0.00011 -0.00012 2.11785 A47 2.07630 0.00001 0.00000 -0.00005 -0.00005 2.07625 A48 2.08890 0.00003 0.00000 0.00017 0.00017 2.08907 D1 3.11166 0.00003 -0.00014 0.00341 0.00327 3.11493 D2 -0.06573 0.00011 0.00012 -0.00012 -0.00001 -0.06574 D3 -0.06418 0.00008 -0.00011 0.00577 0.00565 -0.05853 D4 3.04161 0.00016 0.00014 0.00224 0.00238 3.04399 D5 -0.16911 0.00002 -0.00003 0.00576 0.00573 -0.16338 D6 2.97455 0.00003 -0.00004 0.00589 0.00585 2.98040 D7 3.00577 -0.00002 -0.00006 0.00348 0.00342 3.00919 D8 -0.13376 -0.00001 -0.00006 0.00360 0.00354 -0.13022 D9 -0.41888 0.00026 -0.00000 0.00000 0.00000 -0.41888 D10 2.75748 0.00018 -0.00025 0.00302 0.00278 2.76025 D11 2.75736 0.00018 -0.00025 0.00341 0.00317 2.76053 D12 -0.34947 0.00010 -0.00049 0.00644 0.00594 -0.34353 D13 3.11178 0.00003 -0.00014 0.00326 0.00312 3.11490 D14 -0.06347 0.00007 -0.00012 0.00492 0.00481 -0.05866 D15 -0.06574 0.00011 0.00012 0.00014 0.00026 -0.06548 D16 3.04220 0.00015 0.00014 0.00180 0.00194 3.04414 D17 2.97752 0.00002 -0.00004 0.00229 0.00225 2.97977 D18 -0.16614 0.00001 -0.00004 0.00229 0.00225 -0.16389 D19 -0.13135 -0.00001 -0.00007 0.00068 0.00062 -0.13073 D20 3.00817 -0.00002 -0.00006 0.00068 0.00062 3.00879 D21 -3.13224 -0.00000 0.00001 -0.00012 -0.00011 -3.13235 D22 0.00385 -0.00000 0.00000 -0.00001 -0.00001 0.00384 D23 0.01131 0.00000 0.00000 -0.00012 -0.00011 0.01119 D24 -3.13579 0.00000 0.00000 -0.00001 -0.00001 -3.13580 D25 3.13009 0.00001 -0.00000 0.00036 0.00036 3.13044 D26 -0.02502 0.00001 -0.00001 0.00056 0.00055 -0.02447 D27 -0.01355 0.00000 -0.00000 0.00036 0.00036 -0.01320 D28 3.11452 0.00000 -0.00000 0.00055 0.00055 3.11507 D29 -0.00259 -0.00000 -0.00000 -0.00010 -0.00010 -0.00269 D30 3.13906 0.00000 0.00000 0.00019 0.00019 3.13925 D31 -3.13863 -0.00000 -0.00000 -0.00021 -0.00021 -3.13884 D32 0.00302 0.00000 0.00000 0.00008 0.00008 0.00310 D33 -0.00421 -0.00000 -0.00000 0.00008 0.00008 -0.00413 D34 -3.13962 0.00000 0.00000 0.00011 0.00012 -3.13950 D35 3.13732 -0.00001 -0.00000 -0.00021 -0.00021 3.13711 D36 0.00192 -0.00000 -0.00000 -0.00018 -0.00018 0.00174 D37 0.00195 0.00001 0.00000 0.00016 0.00016 0.00211 D38 -3.13143 -0.00000 0.00000 -0.00014 -0.00014 -3.13156 D39 3.13736 0.00000 -0.00000 0.00013 0.00013 3.13748 D40 0.00398 -0.00000 0.00000 -0.00017 -0.00017 0.00381 D41 0.00716 -0.00001 -0.00000 -0.00038 -0.00038 0.00677 D42 -3.12099 -0.00001 0.00000 -0.00058 -0.00058 -3.12156 D43 3.14057 -0.00000 -0.00000 -0.00009 -0.00009 3.14047 D44 0.01242 -0.00000 0.00000 -0.00028 -0.00028 0.01213 D45 3.13000 0.00001 -0.00000 0.00056 0.00055 3.13056 D46 -0.02542 0.00001 -0.00001 0.00104 0.00104 -0.02438 D47 -0.01363 0.00000 -0.00000 0.00044 0.00043 -0.01320 D48 3.11414 0.00000 -0.00000 0.00092 0.00092 3.11505 D49 -3.13198 -0.00001 0.00001 -0.00048 -0.00048 -3.13246 D50 0.00380 -0.00000 0.00001 -0.00010 -0.00009 0.00371 D51 0.01155 -0.00000 0.00000 -0.00036 -0.00036 0.01119 D52 -3.13585 0.00001 0.00000 0.00002 0.00002 -3.13583 D53 0.00706 -0.00000 -0.00000 -0.00029 -0.00029 0.00677 D54 3.14036 0.00000 -0.00000 0.00011 0.00011 3.14047 D55 -3.12079 -0.00000 0.00000 -0.00077 -0.00077 -3.12156 D56 0.01252 0.00000 0.00000 -0.00037 -0.00037 0.01214 D57 0.00207 0.00000 0.00000 0.00005 0.00005 0.00212 D58 3.13728 0.00000 0.00000 0.00020 0.00020 3.13748 D59 -3.13120 -0.00000 0.00000 -0.00035 -0.00035 -3.13155 D60 0.00400 -0.00000 0.00000 -0.00020 -0.00020 0.00381 D61 -0.00417 -0.00000 -0.00000 0.00002 0.00002 -0.00415 D62 3.13724 -0.00001 -0.00000 -0.00013 -0.00013 3.13711 D63 -3.13937 -0.00000 0.00000 -0.00013 -0.00013 -3.13950 D64 0.00204 -0.00000 -0.00000 -0.00028 -0.00028 0.00176 D65 -0.00282 0.00000 -0.00000 0.00014 0.00014 -0.00268 D66 -3.13856 -0.00001 -0.00000 -0.00024 -0.00024 -3.13881 D67 3.13896 0.00000 0.00000 0.00029 0.00029 3.13925 D68 0.00321 -0.00000 0.00000 -0.00010 -0.00010 0.00312 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.024968 0.001800 NO RMS Displacement 0.008184 0.001200 NO Predicted change in Energy=-3.644017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190055 -0.159016 0.115043 2 6 0 1.042168 0.032409 -0.409673 3 6 0 2.301038 -0.032902 0.317230 4 6 0 2.462765 0.158898 1.646666 5 6 0 3.709436 0.069132 2.408241 6 6 0 3.717338 0.494066 3.750765 7 6 0 4.877368 0.441873 4.520496 8 6 0 6.063575 -0.041511 3.966502 9 6 0 6.073679 -0.475807 2.637134 10 6 0 4.914556 -0.425745 1.869730 11 1 0 4.940414 -0.785618 0.845340 12 1 0 6.990360 -0.862686 2.199450 13 1 0 6.970187 -0.085812 4.563748 14 1 0 4.854676 0.778635 5.553638 15 1 0 2.796929 0.874378 4.188217 16 1 0 1.588229 0.438824 2.233495 17 6 0 -1.472842 -0.069235 -0.584071 18 6 0 -1.608657 0.424668 -1.897394 19 6 0 -2.852741 0.474906 -2.517667 20 6 0 -3.999286 0.041779 -1.844059 21 6 0 -3.886351 -0.440609 -0.539393 22 6 0 -2.639786 -0.492984 0.080507 23 1 0 -2.558825 -0.872569 1.096635 24 1 0 -4.769869 -0.776503 -0.002857 25 1 0 -4.969662 0.086305 -2.330882 26 1 0 -2.931676 0.861034 -3.530695 27 1 0 -0.734254 0.783677 -2.432268 28 1 0 -0.261169 -0.438467 1.165932 29 1 0 1.134282 0.221237 -1.478457 30 1 0 3.180510 -0.222357 -0.296852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352902 0.000000 3 C 2.502465 1.455131 0.000000 4 C 3.079675 2.502524 1.352902 0.000000 5 C 4.529552 3.880246 2.523157 1.463640 0.000000 6 C 5.377054 4.967786 3.751368 2.472553 1.408191 7 C 6.741503 6.259631 4.952810 3.764210 2.442257 8 C 7.345436 6.661148 5.241559 4.288080 2.825312 9 C 6.759857 5.904017 4.450948 3.797707 2.437005 10 C 5.404362 4.516744 3.065136 2.530384 1.409685 11 H 5.219931 4.176188 2.794957 2.770014 2.165309 12 H 7.509878 6.556654 5.120648 4.674218 3.417066 13 H 8.430030 7.738882 6.311629 5.374579 3.911868 14 H 7.477086 7.117102 5.882145 4.622741 3.421767 15 H 5.155650 4.992863 4.006695 2.661401 2.156247 16 H 2.829761 2.729413 2.098260 1.089743 2.160261 17 C 1.463682 2.523098 3.880185 4.529596 5.985741 18 C 2.530419 3.064972 4.516596 5.404394 6.851789 19 C 3.797751 4.450815 5.903892 6.759892 8.215314 20 C 4.288198 5.241547 6.661144 7.345542 8.803818 21 C 3.764330 4.952865 6.259697 6.741628 8.163600 22 C 2.472632 3.751413 4.967842 5.377159 6.785790 23 H 2.661532 4.006882 4.993074 5.155854 6.472883 24 H 4.622757 5.882143 7.117101 7.477092 8.855908 25 H 5.374697 6.311581 7.738849 8.430133 9.888697 26 H 4.674226 5.120433 6.556442 7.509864 8.944408 27 H 2.770129 2.794811 4.176067 5.220056 6.609650 28 H 1.089733 2.098319 2.729411 2.829800 4.191264 29 H 2.106586 1.089239 2.156478 3.396344 4.664866 30 H 3.396231 2.156419 1.089248 2.106603 2.771688 6 7 8 9 10 6 C 0.000000 7 C 1.393155 0.000000 8 C 2.416239 1.395584 0.000000 9 C 2.780858 2.412540 1.398547 0.000000 10 C 2.411986 2.789390 2.421638 1.391036 0.000000 11 H 3.402205 3.875239 3.399535 2.142615 1.086073 12 H 3.867820 3.399097 2.157714 1.086990 2.146764 13 H 3.402679 2.158752 1.086559 2.160478 3.405716 14 H 2.150551 1.086879 2.157099 3.400822 3.876247 15 H 1.087728 2.150743 3.399850 3.868585 3.398535 16 H 2.615007 4.006097 4.823147 4.595513 3.456046 17 C 6.785726 8.163517 8.803753 8.215318 6.851796 18 C 7.763552 9.124589 9.667768 8.966108 7.580682 19 C 9.080723 10.454253 11.036839 10.351657 8.966121 20 C 9.542164 10.929896 11.620272 11.036921 9.667854 21 C 8.780385 10.157954 10.929931 10.454366 9.124696 22 C 7.406624 8.780379 9.542184 9.080810 7.763629 23 H 6.949987 8.291414 9.125381 8.777853 7.526537 24 H 9.366787 10.724474 11.561121 11.164341 9.870041 25 H 10.612100 12.001325 12.704554 12.122398 10.751982 26 H 9.867305 11.224016 11.744661 10.996621 9.611646 27 H 7.624332 8.941367 9.372068 8.580972 7.202704 28 H 4.835235 6.199408 6.928431 6.503548 5.223373 29 H 5.838782 7.074377 7.349459 6.466963 5.091112 30 H 4.145437 5.150472 5.149850 4.128309 2.782510 11 12 13 14 15 11 H 0.000000 12 H 2.458014 0.000000 13 H 4.293748 2.488744 0.000000 14 H 4.962087 4.301820 2.490489 0.000000 15 H 4.304061 4.955547 4.298728 2.471409 0.000000 16 H 3.829278 5.556807 5.888190 4.669956 2.339145 17 C 6.609559 8.944459 9.888633 8.855950 6.472719 18 C 7.202618 9.611686 10.751907 9.870048 7.526359 19 C 8.580908 10.996680 12.122324 11.164340 8.777655 20 C 9.372069 11.744801 12.704551 11.561208 9.125246 21 C 8.941381 11.224182 12.001347 10.724604 8.291304 22 C 7.624305 9.867437 10.612107 9.366917 6.949880 23 H 7.503952 9.612661 10.170641 8.806325 6.426026 24 H 9.747261 11.964972 12.615856 11.221629 8.806074 25 H 10.443095 12.824454 13.788602 12.615966 10.170528 26 H 9.155923 11.586741 12.824328 11.964914 9.612423 27 H 6.738490 9.156035 10.443115 9.747351 7.503885 28 H 5.223003 7.337084 7.997626 6.848735 4.495524 29 H 4.571699 6.999681 8.405969 7.975111 5.941564 30 H 2.172355 4.599620 6.164878 6.167094 4.633120 16 17 18 19 20 16 H 0.000000 17 C 4.191296 0.000000 18 C 5.223459 1.409682 0.000000 19 C 6.503619 2.437007 1.391045 0.000000 20 C 6.928522 2.825387 2.421685 1.398540 0.000000 21 C 6.199463 2.442322 2.789402 2.412485 1.395566 22 C 4.835260 1.408185 2.411930 2.780768 2.416230 23 H 4.495583 2.156265 3.398508 3.868495 3.399800 24 H 6.848628 3.421757 3.876254 3.400834 2.157176 25 H 7.997734 3.911942 3.405695 2.160383 1.086558 26 H 7.337144 3.417043 2.146734 1.086991 2.157710 27 H 5.223236 2.165364 1.086074 2.142573 3.399535 28 H 2.308594 2.160323 3.456109 4.595584 4.823298 29 H 3.745932 2.771534 2.782194 4.128033 5.149698 30 H 3.061891 4.664722 5.090825 6.466708 7.349360 21 22 23 24 25 21 C 0.000000 22 C 1.393177 0.000000 23 H 2.150698 1.087730 0.000000 24 H 1.086876 2.150485 2.471199 0.000000 25 H 2.158850 3.402748 4.298773 2.490794 0.000000 26 H 3.399053 3.867731 4.955459 4.301874 2.488603 27 H 3.875250 3.402198 4.304111 4.962095 4.293634 28 H 4.006255 2.615136 2.339332 4.669979 5.888378 29 H 5.150402 4.145368 4.633202 6.166999 6.164655 30 H 7.074390 5.838792 5.941764 7.975089 8.405823 26 27 28 29 30 26 H 0.000000 27 H 2.457883 0.000000 28 H 5.556852 3.829423 0.000000 29 H 4.599242 2.171985 3.061909 0.000000 30 H 6.999306 4.571376 3.745877 2.404166 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3133658 0.1528226 0.1455879 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1261409325 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000135 0.000165 -0.000294 Rot= 1.000000 -0.000012 0.000003 0.000034 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111243879 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016143 0.000271835 0.000010113 2 6 -0.000072425 -0.000612716 -0.000009439 3 6 0.000076502 0.000585187 0.000030750 4 6 -0.000070269 -0.000256431 -0.000014880 5 6 0.000032330 -0.000000053 -0.000006874 6 6 -0.000018102 -0.000005668 -0.000018977 7 6 0.000019913 -0.000004772 0.000003268 8 6 -0.000006971 0.000007864 0.000010686 9 6 0.000002433 -0.000005780 0.000002842 10 6 -0.000014461 0.000009176 0.000008785 11 1 0.000005670 -0.000002860 -0.000004599 12 1 -0.000001558 0.000000176 -0.000004185 13 1 0.000002053 -0.000002077 -0.000005177 14 1 -0.000006885 0.000003971 0.000001148 15 1 0.000005166 0.000002147 0.000009352 16 1 0.000016345 -0.000016446 -0.000001540 17 6 -0.000000439 0.000001129 -0.000015020 18 6 -0.000012319 -0.000010217 0.000005443 19 6 0.000020561 0.000005931 -0.000005398 20 6 -0.000001575 0.000004442 -0.000006030 21 6 0.000005297 0.000000542 0.000006656 22 6 0.000010643 0.000000380 0.000009182 23 1 -0.000003513 -0.000000253 0.000000352 24 1 -0.000007098 -0.000001610 -0.000004557 25 1 -0.000004979 -0.000005356 0.000010373 26 1 0.000000646 -0.000000866 -0.000000045 27 1 0.000001162 0.000002356 -0.000003855 28 1 -0.000004751 0.000019909 -0.000010170 29 1 -0.000008934 0.000030034 -0.000007159 30 1 0.000019415 -0.000019971 0.000008956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612716 RMS 0.000099046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284150 RMS 0.000035864 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 29 out of 31 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= -3.54D-06 DEPred=-3.64D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.2105D+00 4.8660D-02 Trust test= 9.71D-01 RLast= 1.62D-02 DXMaxT set to 7.20D-01 ITU= 1 1 0 Eigenvalues --- 0.00191 0.00199 0.01408 0.01586 0.01642 Eigenvalues --- 0.01754 0.01757 0.01762 0.01763 0.01918 Eigenvalues --- 0.02021 0.02110 0.02158 0.02222 0.02313 Eigenvalues --- 0.02399 0.02427 0.02513 0.02563 0.02613 Eigenvalues --- 0.02656 0.02694 0.02706 0.02793 0.02845 Eigenvalues --- 0.03181 0.11465 0.12006 0.12187 0.13167 Eigenvalues --- 0.13959 0.14368 0.14432 0.15117 0.15639 Eigenvalues --- 0.15808 0.15959 0.16000 0.16016 0.16052 Eigenvalues --- 0.17038 0.19013 0.19901 0.20874 0.21641 Eigenvalues --- 0.21927 0.22129 0.22215 0.22415 0.23080 Eigenvalues --- 0.23857 0.25379 0.31939 0.32644 0.32992 Eigenvalues --- 0.33907 0.34442 0.34787 0.34800 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34872 0.34891 0.35056 0.35286 0.36081 Eigenvalues --- 0.36801 0.38331 0.38514 0.40262 0.40781 Eigenvalues --- 0.41916 0.42198 0.43173 0.44201 0.47469 Eigenvalues --- 0.49417 0.60465 0.641621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.95920042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13955 -0.13955 Iteration 1 RMS(Cart)= 0.00201240 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 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 2.55661 -0.00006 0.00003 -0.00018 -0.00016 2.55646 R2 2.76596 -0.00001 0.00000 0.00003 0.00003 2.76599 R3 2.05930 -0.00001 0.00002 -0.00006 -0.00003 2.05926 R4 2.74980 0.00005 0.00001 0.00016 0.00017 2.74997 R5 2.05836 0.00001 -0.00004 0.00008 0.00004 2.05840 R6 2.55661 -0.00006 0.00001 -0.00017 -0.00015 2.55646 R7 2.05838 0.00001 -0.00004 0.00008 0.00004 2.05842 R8 2.76588 0.00001 0.00001 0.00009 0.00009 2.76597 R9 2.05932 -0.00002 0.00002 -0.00006 -0.00005 2.05927 R10 2.66110 -0.00000 -0.00000 -0.00001 -0.00001 2.66108 R11 2.66392 -0.00001 0.00000 -0.00003 -0.00002 2.66390 R12 2.63268 0.00001 0.00002 0.00002 0.00003 2.63271 R13 2.05551 0.00000 0.00000 -0.00000 0.00000 2.05551 R14 2.63727 -0.00001 -0.00001 -0.00002 -0.00002 2.63725 R15 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R16 2.64287 0.00000 0.00001 -0.00001 0.00001 2.64288 R17 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R18 2.62868 0.00000 0.00000 -0.00001 -0.00001 2.62867 R19 2.05411 0.00000 -0.00000 0.00000 0.00000 2.05411 R20 2.05238 0.00001 -0.00000 0.00001 0.00001 2.05239 R21 2.66391 -0.00000 0.00002 -0.00005 -0.00003 2.66389 R22 2.66108 -0.00000 -0.00002 0.00002 0.00000 2.66109 R23 2.62869 -0.00001 -0.00001 -0.00001 -0.00001 2.62868 R24 2.05238 0.00000 -0.00001 0.00002 0.00001 2.05239 R25 2.64286 0.00001 0.00000 0.00002 0.00002 2.64288 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 2.63272 -0.00000 0.00000 -0.00000 0.00000 2.63273 R30 2.05390 0.00000 -0.00000 0.00001 0.00001 2.05391 R31 2.05551 0.00000 -0.00000 0.00000 -0.00000 2.05551 A1 2.21969 0.00000 0.00006 -0.00003 0.00004 2.21973 A2 2.05979 0.00000 -0.00009 0.00017 0.00008 2.05988 A3 2.00331 -0.00001 0.00003 -0.00014 -0.00011 2.00319 A4 2.19921 0.00006 -0.00034 0.00069 0.00035 2.19956 A5 2.07386 -0.00003 0.00016 -0.00033 -0.00017 2.07369 A6 2.00952 -0.00002 0.00017 -0.00033 -0.00016 2.00936 A7 2.19930 0.00004 -0.00030 0.00050 0.00020 2.19950 A8 2.00942 -0.00000 0.00016 -0.00022 -0.00006 2.00936 A9 2.07388 -0.00003 0.00013 -0.00027 -0.00014 2.07374 A10 2.21985 -0.00003 0.00004 -0.00007 -0.00003 2.21982 A11 2.05969 0.00002 -0.00004 0.00016 0.00012 2.05980 A12 2.00326 0.00001 0.00000 -0.00008 -0.00008 2.00318 A13 2.07412 -0.00000 0.00001 -0.00008 -0.00007 2.07404 A14 2.15426 0.00000 -0.00001 0.00011 0.00010 2.15436 A15 2.05480 -0.00000 -0.00000 -0.00003 -0.00003 2.05478 A16 2.11778 0.00000 0.00000 0.00002 0.00003 2.11780 A17 2.07622 0.00001 0.00000 0.00006 0.00006 2.07628 A18 2.08918 -0.00001 -0.00000 -0.00008 -0.00009 2.08909 A19 2.09600 -0.00000 0.00000 -0.00001 -0.00000 2.09600 A20 2.09001 -0.00001 0.00001 -0.00006 -0.00005 2.08996 A21 2.09717 0.00001 -0.00001 0.00007 0.00006 2.09723 A22 2.08406 -0.00000 -0.00001 -0.00002 -0.00002 2.08404 A23 2.10033 0.00001 0.00000 0.00005 0.00005 2.10038 A24 2.09878 -0.00000 0.00000 -0.00003 -0.00003 2.09875 A25 2.10272 0.00000 0.00000 0.00002 0.00002 2.10274 A26 2.09365 0.00000 -0.00000 0.00003 0.00002 2.09368 A27 2.08679 -0.00001 0.00000 -0.00004 -0.00004 2.08674 A28 2.11093 0.00000 0.00000 0.00001 0.00001 2.11094 A29 2.09092 0.00000 0.00001 0.00007 0.00008 2.09100 A30 2.08126 -0.00001 -0.00002 -0.00008 -0.00009 2.08117 A31 2.15426 0.00001 -0.00005 0.00015 0.00011 2.15437 A32 2.07418 -0.00002 0.00004 -0.00015 -0.00011 2.07407 A33 2.05474 0.00001 0.00001 -0.00000 0.00000 2.05474 A34 2.11092 0.00000 0.00001 0.00001 0.00001 2.11094 A35 2.09101 0.00000 -0.00001 0.00006 0.00005 2.09107 A36 2.08117 -0.00000 0.00000 -0.00007 -0.00007 2.08111 A37 2.10279 -0.00001 -0.00001 0.00000 -0.00001 2.10278 A38 2.08672 0.00000 0.00002 -0.00003 -0.00001 2.08671 A39 2.09365 0.00000 -0.00001 0.00003 0.00002 2.09367 A40 2.08402 0.00000 0.00001 -0.00001 -0.00000 2.08402 A41 2.09863 0.00001 0.00002 0.00006 0.00008 2.09871 A42 2.10052 -0.00001 -0.00003 -0.00005 -0.00008 2.10044 A43 2.09598 0.00000 0.00001 -0.00001 0.00000 2.09598 A44 2.09733 -0.00001 -0.00003 -0.00001 -0.00004 2.09729 A45 2.08987 0.00001 0.00002 0.00002 0.00004 2.08992 A46 2.11785 -0.00001 -0.00002 0.00001 -0.00001 2.11785 A47 2.07625 0.00001 -0.00001 0.00004 0.00003 2.07628 A48 2.08907 -0.00000 0.00002 -0.00005 -0.00003 2.08904 D1 3.11493 -0.00007 0.00046 -0.00018 0.00028 3.11520 D2 -0.06574 0.00009 -0.00000 0.00078 0.00078 -0.06496 D3 -0.05853 -0.00006 0.00079 -0.00029 0.00049 -0.05804 D4 3.04399 0.00009 0.00033 0.00067 0.00100 3.04499 D5 -0.16338 0.00000 0.00080 0.00037 0.00117 -0.16221 D6 2.98040 0.00000 0.00082 0.00031 0.00112 2.98152 D7 3.00919 -0.00000 0.00048 0.00048 0.00096 3.01015 D8 -0.13022 -0.00000 0.00049 0.00042 0.00091 -0.12931 D9 -0.41888 0.00028 0.00000 0.00000 0.00000 -0.41888 D10 2.76025 0.00014 0.00039 -0.00050 -0.00011 2.76014 D11 2.76053 0.00013 0.00044 -0.00093 -0.00049 2.76004 D12 -0.34353 -0.00001 0.00083 -0.00143 -0.00060 -0.34413 D13 3.11490 -0.00006 0.00044 -0.00004 0.00040 3.11530 D14 -0.05866 -0.00006 0.00067 0.00006 0.00073 -0.05793 D15 -0.06548 0.00008 0.00004 0.00048 0.00052 -0.06496 D16 3.04414 0.00009 0.00027 0.00058 0.00085 3.04499 D17 2.97977 0.00001 0.00031 0.00163 0.00194 2.98171 D18 -0.16389 0.00000 0.00031 0.00164 0.00196 -0.16194 D19 -0.13073 0.00000 0.00009 0.00153 0.00162 -0.12912 D20 3.00879 0.00000 0.00009 0.00155 0.00164 3.01042 D21 -3.13235 0.00000 -0.00002 -0.00004 -0.00006 -3.13241 D22 0.00384 -0.00000 -0.00000 -0.00003 -0.00004 0.00380 D23 0.01119 0.00000 -0.00002 -0.00006 -0.00008 0.01112 D24 -3.13580 0.00000 -0.00000 -0.00005 -0.00005 -3.13585 D25 3.13044 0.00000 0.00005 0.00005 0.00010 3.13054 D26 -0.02447 0.00000 0.00008 0.00015 0.00023 -0.02425 D27 -0.01320 -0.00000 0.00005 0.00007 0.00012 -0.01308 D28 3.11507 0.00000 0.00008 0.00017 0.00024 3.11531 D29 -0.00269 -0.00000 -0.00001 0.00003 0.00001 -0.00268 D30 3.13925 -0.00000 0.00003 -0.00004 -0.00001 3.13924 D31 -3.13884 0.00000 -0.00003 0.00002 -0.00001 -3.13885 D32 0.00310 -0.00000 0.00001 -0.00005 -0.00003 0.00306 D33 -0.00413 -0.00000 0.00001 -0.00000 0.00001 -0.00412 D34 -3.13950 -0.00000 0.00002 -0.00004 -0.00003 -3.13953 D35 3.13711 0.00000 -0.00003 0.00006 0.00003 3.13715 D36 0.00174 0.00000 -0.00002 0.00002 -0.00000 0.00174 D37 0.00211 0.00000 0.00002 0.00001 0.00003 0.00214 D38 -3.13156 -0.00000 -0.00002 -0.00009 -0.00011 -3.13167 D39 3.13748 0.00000 0.00002 0.00005 0.00007 3.13755 D40 0.00381 -0.00000 -0.00002 -0.00005 -0.00008 0.00374 D41 0.00677 -0.00000 -0.00005 -0.00004 -0.00010 0.00668 D42 -3.12156 -0.00000 -0.00008 -0.00014 -0.00023 -3.12179 D43 3.14047 0.00000 -0.00001 0.00006 0.00005 3.14052 D44 0.01213 0.00000 -0.00004 -0.00004 -0.00008 0.01205 D45 3.13056 0.00000 0.00008 0.00000 0.00008 3.13064 D46 -0.02438 -0.00000 0.00014 -0.00004 0.00010 -0.02428 D47 -0.01320 0.00000 0.00006 0.00006 0.00013 -0.01307 D48 3.11505 -0.00000 0.00013 0.00002 0.00014 3.11520 D49 -3.13246 0.00000 -0.00007 0.00003 -0.00004 -3.13250 D50 0.00371 -0.00000 -0.00001 -0.00003 -0.00005 0.00366 D51 0.01119 -0.00000 -0.00005 -0.00003 -0.00008 0.01111 D52 -3.13583 -0.00000 0.00000 -0.00009 -0.00009 -3.13592 D53 0.00677 -0.00000 -0.00004 -0.00005 -0.00009 0.00668 D54 3.14047 -0.00000 0.00002 -0.00002 -0.00001 3.14046 D55 -3.12156 0.00000 -0.00011 0.00000 -0.00011 -3.12166 D56 0.01214 0.00000 -0.00005 0.00003 -0.00003 0.01212 D57 0.00212 -0.00000 0.00001 -0.00001 0.00000 0.00213 D58 3.13748 0.00000 0.00003 0.00006 0.00009 3.13757 D59 -3.13155 -0.00000 -0.00005 -0.00003 -0.00008 -3.13163 D60 0.00381 0.00000 -0.00003 0.00003 0.00001 0.00381 D61 -0.00415 0.00000 0.00000 0.00004 0.00004 -0.00411 D62 3.13711 0.00000 -0.00002 0.00013 0.00012 3.13723 D63 -3.13950 -0.00000 -0.00002 -0.00003 -0.00005 -3.13955 D64 0.00176 0.00000 -0.00004 0.00007 0.00003 0.00179 D65 -0.00268 -0.00000 0.00002 -0.00002 0.00000 -0.00268 D66 -3.13881 0.00000 -0.00003 0.00004 0.00001 -3.13880 D67 3.13925 -0.00000 0.00004 -0.00011 -0.00007 3.13917 D68 0.00312 -0.00000 -0.00001 -0.00005 -0.00007 0.00305 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007294 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-9.811222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190647 -0.158857 0.115383 2 6 0 1.041726 0.032012 -0.408970 3 6 0 2.300682 -0.033460 0.317948 4 6 0 2.462770 0.158581 1.647223 5 6 0 3.709733 0.069049 2.408441 6 6 0 3.717340 0.492026 3.751577 7 6 0 4.877510 0.439950 4.521135 8 6 0 6.064171 -0.041343 3.966327 9 6 0 6.074584 -0.473661 2.636312 10 6 0 4.915346 -0.423667 1.869084 11 1 0 4.941637 -0.781830 0.844100 12 1 0 6.991639 -0.858826 2.197898 13 1 0 6.970920 -0.085548 4.563369 14 1 0 4.854499 0.775207 5.554763 15 1 0 2.796607 0.870714 4.189755 16 1 0 1.588409 0.438226 2.234402 17 6 0 -1.473212 -0.069124 -0.584179 18 6 0 -1.608475 0.422871 -1.898260 19 6 0 -2.852434 0.473188 -2.518760 20 6 0 -3.999407 0.041939 -1.844651 21 6 0 -3.887000 -0.438636 -0.539272 22 6 0 -2.640554 -0.491040 0.080868 23 1 0 -2.560037 -0.869220 1.097555 24 1 0 -4.770858 -0.773148 -0.002420 25 1 0 -4.969716 0.086407 -2.331611 26 1 0 -2.930915 0.857836 -3.532386 27 1 0 -0.733745 0.780339 -2.433643 28 1 0 -0.262285 -0.437576 1.166411 29 1 0 1.134007 0.221025 -1.477729 30 1 0 3.180046 -0.223428 -0.296167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352819 0.000000 3 C 2.502694 1.455221 0.000000 4 C 3.080247 2.502662 1.352822 0.000000 5 C 4.530234 3.880392 2.523112 1.463689 0.000000 6 C 5.377538 4.967965 3.751382 2.472536 1.408184 7 C 6.742065 6.259840 4.952872 3.764240 2.442283 8 C 7.346178 6.661348 5.241620 4.288158 2.825345 9 C 6.760718 5.904161 4.450947 3.797792 2.437002 10 C 5.405253 4.516870 3.065086 2.530487 1.409673 11 H 5.221060 4.176342 2.794913 2.770228 2.165352 12 H 7.510796 6.556738 5.120597 4.674292 3.417043 13 H 8.430776 7.739077 6.311690 5.374655 3.911899 14 H 7.477488 7.117281 5.882190 4.622711 3.421767 15 H 5.155988 4.993125 4.006790 2.661399 2.156280 16 H 2.830511 2.729705 2.098242 1.089719 2.160231 17 C 1.463698 2.523061 3.880384 4.530227 5.986467 18 C 2.530494 3.065015 4.516782 5.405122 6.852460 19 C 3.797802 4.450880 5.904084 6.760606 8.216002 20 C 4.288205 5.241593 6.661354 7.346191 8.804565 21 C 3.764289 4.952860 6.259904 6.742181 8.164380 22 C 2.472566 3.751361 4.968038 5.377676 6.786563 23 H 2.661445 4.006811 4.993283 5.156269 6.473700 24 H 4.622722 5.882150 7.117334 7.477621 8.856747 25 H 5.374703 6.311651 7.739071 8.430788 9.889451 26 H 4.674286 5.120506 6.556606 7.510602 8.945044 27 H 2.770303 2.794922 4.176275 5.220897 6.610311 28 H 1.089714 2.098281 2.729835 2.830638 4.192402 29 H 2.106424 1.089260 2.156466 3.396298 4.664738 30 H 3.396339 2.156476 1.089269 2.106462 2.771465 6 7 8 9 10 6 C 0.000000 7 C 1.393172 0.000000 8 C 2.416240 1.395571 0.000000 9 C 2.780821 2.412515 1.398552 0.000000 10 C 2.411947 2.789380 2.421652 1.391032 0.000000 11 H 3.402211 3.875235 3.399515 2.142560 1.086078 12 H 3.867784 3.399087 2.157734 1.086990 2.146735 13 H 3.402702 2.158772 1.086557 2.160462 3.405712 14 H 2.150535 1.086882 2.157125 3.400829 3.876239 15 H 1.087729 2.150704 3.399815 3.868548 3.398527 16 H 2.614777 4.005912 4.823069 4.595523 3.456129 17 C 6.786420 8.164255 8.804545 8.216108 6.852582 18 C 7.764647 9.125619 9.668421 8.966355 7.580881 19 C 9.081818 10.455299 11.037525 10.351954 8.966379 20 C 9.542983 10.930750 11.621101 11.037671 9.668580 21 C 8.780860 10.158556 10.930877 10.455559 9.125881 22 C 7.406979 8.780889 9.543126 9.082083 7.764914 23 H 6.949985 8.291679 9.126456 8.779574 7.528289 24 H 9.367105 10.724978 11.562194 11.165850 9.871535 25 H 10.612947 12.002208 12.705393 12.123139 10.752696 26 H 9.868598 11.225210 11.745245 10.996578 9.611552 27 H 7.625761 8.942650 9.372643 8.580811 7.202453 28 H 4.835768 6.200138 6.929688 6.505215 5.225113 29 H 5.838894 7.074469 7.349360 6.466624 5.090708 30 H 4.145454 5.150520 5.149775 4.128002 2.782027 11 12 13 14 15 11 H 0.000000 12 H 2.457886 0.000000 13 H 4.293688 2.488743 0.000000 14 H 4.962087 4.301857 2.490582 0.000000 15 H 4.304122 4.955512 4.298711 2.471293 0.000000 16 H 3.829571 5.556849 5.888110 4.669657 2.338844 17 C 6.610463 8.945238 9.889433 8.856604 6.473414 18 C 7.202486 9.611619 10.752542 9.871258 7.527897 19 C 8.580877 10.996677 12.122996 11.165564 8.779172 20 C 9.372846 11.745495 12.705394 11.562035 9.126156 21 C 8.942949 11.225571 12.002335 10.724947 8.291483 22 C 7.626055 9.868952 10.613090 9.367109 6.949823 23 H 7.506464 9.614852 10.171782 8.806032 6.425162 24 H 9.749319 11.966832 12.616995 11.221728 8.805858 25 H 10.443845 12.825129 13.789456 12.616836 10.171486 26 H 9.155283 11.586205 12.824880 11.966443 9.614371 27 H 6.737502 9.155304 10.443649 9.749007 7.506061 28 H 5.225246 7.338993 7.998906 6.849084 4.495448 29 H 4.571067 6.999154 8.405855 7.975282 5.941945 30 H 2.171457 4.599166 6.164805 6.167207 4.633321 16 17 18 19 20 16 H 0.000000 17 C 4.192294 0.000000 18 C 5.224864 1.409668 0.000000 19 C 6.504988 2.436998 1.391038 0.000000 20 C 6.929604 2.825383 2.421681 1.398551 0.000000 21 C 6.200182 2.442321 2.789394 2.412493 1.395566 22 C 4.835843 1.408187 2.411922 2.780773 2.416231 23 H 4.495714 2.156287 3.398511 3.868500 3.399790 24 H 6.849166 3.421778 3.876253 3.400834 2.157155 25 H 7.998829 3.911937 3.405722 2.160441 1.086558 26 H 7.338679 3.417027 2.146720 1.086991 2.157732 27 H 5.224949 2.165390 1.086080 2.142529 3.399513 28 H 2.309265 2.160247 3.456126 4.595526 4.823123 29 H 3.746141 2.771319 2.781869 4.127838 5.149626 30 H 3.061842 4.664716 5.090613 6.466531 7.349338 21 22 23 24 25 21 C 0.000000 22 C 1.393179 0.000000 23 H 2.150682 1.087729 0.000000 24 H 1.086882 2.150515 2.471215 0.000000 25 H 2.158802 3.402719 4.298715 2.490684 0.000000 26 H 3.399069 3.867735 4.955464 4.301878 2.488709 27 H 3.875250 3.402219 4.304155 4.962101 4.293647 28 H 4.005985 2.614847 2.338958 4.669690 5.888177 29 H 5.150375 4.145308 4.633215 6.167037 6.164631 30 H 7.074501 5.838935 5.942059 7.975297 8.405811 26 27 28 29 30 26 H 0.000000 27 H 2.457803 0.000000 28 H 5.556831 3.829619 0.000000 29 H 4.598993 2.171429 3.061840 0.000000 30 H 6.999006 4.571008 3.746283 2.404143 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3140073 0.1528066 0.1455574 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.1073936480 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000008 0.000001 0.000016 Rot= 1.000000 0.000003 -0.000001 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) = -618.111243974 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027038 0.000272016 0.000047917 2 6 0.000018745 -0.000573113 -0.000054559 3 6 0.000045701 0.000573684 -0.000047290 4 6 -0.000042698 -0.000271836 0.000049083 5 6 0.000002256 -0.000001885 -0.000002534 6 6 -0.000004524 0.000001492 -0.000006784 7 6 0.000006242 -0.000001188 0.000000204 8 6 -0.000002330 0.000001037 0.000006266 9 6 0.000001338 -0.000000290 -0.000000885 10 6 -0.000004977 0.000000247 0.000001363 11 1 0.000001993 -0.000000858 -0.000000182 12 1 -0.000000766 -0.000000262 -0.000000399 13 1 0.000000960 -0.000000169 -0.000001248 14 1 -0.000001703 0.000001357 -0.000000180 15 1 0.000001391 0.000000858 0.000002241 16 1 0.000000784 -0.000001144 0.000001270 17 6 -0.000001656 0.000000064 0.000005844 18 6 -0.000005754 0.000002250 -0.000002279 19 6 0.000006216 0.000000164 -0.000001609 20 6 0.000000723 0.000001763 -0.000003347 21 6 0.000003589 -0.000001661 0.000000846 22 6 0.000002807 -0.000001632 0.000002391 23 1 0.000000264 0.000001383 0.000000142 24 1 -0.000001861 0.000001712 -0.000001630 25 1 -0.000001329 -0.000000547 0.000002834 26 1 -0.000001087 -0.000000917 0.000000096 27 1 0.000000268 -0.000001611 0.000000131 28 1 0.000001617 0.000001066 0.000002996 29 1 0.000002722 -0.000001013 -0.000001086 30 1 -0.000001894 -0.000000965 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573684 RMS 0.000095500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285059 RMS 0.000033577 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 29 out of 31 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= -9.47D-08 DEPred=-9.81D-08 R= 9.65D-01 Trust test= 9.65D-01 RLast= 4.73D-03 DXMaxT set to 7.20D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00193 0.00209 0.01411 0.01586 0.01642 Eigenvalues --- 0.01752 0.01757 0.01762 0.01763 0.01920 Eigenvalues --- 0.02033 0.02105 0.02158 0.02221 0.02268 Eigenvalues --- 0.02410 0.02427 0.02512 0.02546 0.02611 Eigenvalues --- 0.02656 0.02693 0.02706 0.02795 0.02843 Eigenvalues --- 0.03181 0.11483 0.12006 0.12164 0.13172 Eigenvalues --- 0.13974 0.14389 0.14435 0.14968 0.15598 Eigenvalues --- 0.15798 0.15958 0.15995 0.16016 0.16045 Eigenvalues --- 0.17041 0.18943 0.19868 0.20692 0.21650 Eigenvalues --- 0.21920 0.22118 0.22190 0.22415 0.23079 Eigenvalues --- 0.23867 0.25319 0.32133 0.32636 0.33016 Eigenvalues --- 0.33879 0.34457 0.34787 0.34799 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34875 0.34891 0.35057 0.35273 0.36081 Eigenvalues --- 0.37501 0.38343 0.38514 0.40260 0.40778 Eigenvalues --- 0.41913 0.42205 0.43166 0.44201 0.47445 Eigenvalues --- 0.49420 0.60479 0.641571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.00299617D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87656 0.12256 0.00088 Iteration 1 RMS(Cart)= 0.00024760 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 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 2.55646 0.00000 0.00002 -0.00001 0.00001 2.55647 R2 2.76599 -0.00000 -0.00000 -0.00001 -0.00001 2.76597 R3 2.05926 0.00000 0.00000 0.00000 0.00001 2.05927 R4 2.74997 -0.00001 -0.00002 -0.00001 -0.00003 2.74994 R5 2.05840 0.00000 -0.00000 0.00001 0.00001 2.05841 R6 2.55646 0.00000 0.00002 -0.00001 0.00001 2.55647 R7 2.05842 -0.00000 -0.00000 0.00000 -0.00000 2.05842 R8 2.76597 -0.00000 -0.00001 0.00001 -0.00000 2.76597 R9 2.05927 -0.00000 0.00001 -0.00001 -0.00000 2.05927 R10 2.66108 -0.00000 0.00000 -0.00001 -0.00000 2.66108 R11 2.66390 -0.00000 0.00000 -0.00001 -0.00000 2.66389 R12 2.63271 0.00000 -0.00000 0.00001 0.00001 2.63272 R13 2.05551 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 R14 2.63725 -0.00000 0.00000 -0.00001 -0.00001 2.63724 R15 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R16 2.64288 0.00000 -0.00000 0.00001 0.00001 2.64289 R17 2.05330 0.00000 0.00000 -0.00000 0.00000 2.05330 R18 2.62867 0.00000 0.00000 0.00000 0.00000 2.62867 R19 2.05411 -0.00000 -0.00000 -0.00000 -0.00000 2.05411 R20 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R21 2.66389 0.00000 0.00000 0.00000 0.00001 2.66389 R22 2.66109 -0.00000 -0.00000 -0.00001 -0.00001 2.66108 R23 2.62868 -0.00000 0.00000 -0.00001 -0.00001 2.62867 R24 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R25 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05411 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 2.63273 -0.00000 -0.00000 -0.00000 -0.00000 2.63273 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 2.21973 0.00001 -0.00000 0.00003 0.00002 2.21975 A2 2.05988 -0.00001 -0.00001 -0.00002 -0.00003 2.05985 A3 2.00319 -0.00000 0.00001 -0.00001 0.00001 2.00320 A4 2.19956 0.00000 -0.00004 0.00004 -0.00000 2.19956 A5 2.07369 0.00001 0.00002 -0.00001 0.00001 2.07370 A6 2.00936 -0.00000 0.00002 -0.00003 -0.00001 2.00935 A7 2.19950 0.00000 -0.00002 0.00003 0.00001 2.19951 A8 2.00936 -0.00000 0.00001 -0.00001 -0.00000 2.00936 A9 2.07374 0.00001 0.00002 -0.00002 -0.00001 2.07373 A10 2.21982 -0.00000 0.00000 -0.00003 -0.00003 2.21979 A11 2.05980 0.00000 -0.00001 0.00003 0.00002 2.05982 A12 2.00318 -0.00000 0.00001 -0.00001 0.00000 2.00318 A13 2.07404 -0.00000 0.00001 -0.00001 -0.00000 2.07404 A14 2.15436 0.00000 -0.00001 0.00001 0.00000 2.15437 A15 2.05478 -0.00000 0.00000 -0.00001 -0.00000 2.05477 A16 2.11780 0.00000 -0.00000 0.00000 0.00000 2.11781 A17 2.07628 0.00000 -0.00001 0.00003 0.00002 2.07630 A18 2.08909 -0.00000 0.00001 -0.00003 -0.00002 2.08907 A19 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A20 2.08996 -0.00000 0.00001 -0.00002 -0.00001 2.08994 A21 2.09723 0.00000 -0.00001 0.00002 0.00001 2.09724 A22 2.08404 -0.00000 0.00000 -0.00001 -0.00001 2.08403 A23 2.10038 0.00000 -0.00001 0.00002 0.00002 2.10040 A24 2.09875 -0.00000 0.00000 -0.00001 -0.00001 2.09874 A25 2.10274 0.00000 -0.00000 0.00001 0.00000 2.10274 A26 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A27 2.08674 -0.00000 0.00001 -0.00001 -0.00001 2.08674 A28 2.11094 0.00000 -0.00000 0.00000 0.00000 2.11094 A29 2.09100 0.00000 -0.00001 0.00002 0.00001 2.09101 A30 2.08117 -0.00000 0.00001 -0.00002 -0.00001 2.08116 A31 2.15437 0.00000 -0.00001 0.00000 -0.00001 2.15436 A32 2.07407 -0.00000 0.00001 -0.00001 0.00000 2.07407 A33 2.05474 0.00000 -0.00000 0.00001 0.00001 2.05475 A34 2.11094 0.00000 -0.00000 0.00001 0.00001 2.11094 A35 2.09107 -0.00000 -0.00001 -0.00001 -0.00001 2.09105 A36 2.08111 -0.00000 0.00001 0.00000 0.00001 2.08111 A37 2.10278 -0.00000 0.00000 -0.00001 -0.00001 2.10276 A38 2.08671 0.00000 0.00000 0.00002 0.00002 2.08673 A39 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A40 2.08402 0.00000 0.00000 0.00001 0.00001 2.08402 A41 2.09871 0.00000 -0.00001 0.00003 0.00002 2.09873 A42 2.10044 -0.00000 0.00001 -0.00003 -0.00002 2.10042 A43 2.09598 0.00000 -0.00000 0.00001 0.00001 2.09599 A44 2.09729 -0.00000 0.00001 -0.00003 -0.00002 2.09726 A45 2.08992 0.00000 -0.00001 0.00002 0.00001 2.08993 A46 2.11785 -0.00000 0.00000 -0.00002 -0.00002 2.11783 A47 2.07628 0.00000 -0.00000 0.00001 0.00000 2.07629 A48 2.08904 0.00000 0.00000 0.00001 0.00001 2.08906 D1 3.11520 -0.00007 -0.00004 0.00003 -0.00001 3.11519 D2 -0.06496 0.00007 -0.00010 0.00006 -0.00003 -0.06499 D3 -0.05804 -0.00007 -0.00007 0.00008 0.00002 -0.05802 D4 3.04499 0.00007 -0.00013 0.00012 -0.00001 3.04498 D5 -0.16221 0.00000 -0.00015 -0.00002 -0.00017 -0.16238 D6 2.98152 -0.00000 -0.00014 -0.00003 -0.00018 2.98134 D7 3.01015 -0.00000 -0.00012 -0.00007 -0.00019 3.00996 D8 -0.12931 -0.00000 -0.00012 -0.00008 -0.00020 -0.12951 D9 -0.41888 0.00029 -0.00000 0.00000 0.00000 -0.41888 D10 2.76014 0.00014 0.00001 -0.00002 -0.00000 2.76013 D11 2.76004 0.00015 0.00006 -0.00003 0.00002 2.76006 D12 -0.34413 0.00000 0.00007 -0.00005 0.00002 -0.34411 D13 3.11530 -0.00007 -0.00005 0.00006 0.00001 3.11531 D14 -0.05793 -0.00007 -0.00009 0.00009 -0.00001 -0.05794 D15 -0.06496 0.00007 -0.00006 0.00008 0.00001 -0.06495 D16 3.04499 0.00007 -0.00011 0.00010 -0.00000 3.04498 D17 2.98171 -0.00000 -0.00024 -0.00004 -0.00028 2.98143 D18 -0.16194 -0.00000 -0.00024 -0.00003 -0.00028 -0.16221 D19 -0.12912 -0.00000 -0.00020 -0.00007 -0.00027 -0.12939 D20 3.01042 -0.00000 -0.00020 -0.00006 -0.00026 3.01016 D21 -3.13241 -0.00000 0.00001 0.00000 0.00001 -3.13240 D22 0.00380 0.00000 0.00000 0.00001 0.00001 0.00382 D23 0.01112 -0.00000 0.00001 -0.00001 0.00000 0.01112 D24 -3.13585 -0.00000 0.00001 -0.00000 0.00000 -3.13585 D25 3.13054 -0.00000 -0.00001 -0.00000 -0.00001 3.13053 D26 -0.02425 0.00000 -0.00003 0.00001 -0.00002 -0.02426 D27 -0.01308 0.00000 -0.00001 0.00001 -0.00001 -0.01309 D28 3.11531 0.00000 -0.00003 0.00002 -0.00001 3.11530 D29 -0.00268 0.00000 -0.00000 0.00000 -0.00000 -0.00268 D30 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D31 -3.13885 -0.00000 0.00000 -0.00001 -0.00000 -3.13886 D32 0.00306 -0.00000 0.00000 -0.00001 -0.00001 0.00306 D33 -0.00412 0.00000 -0.00000 0.00001 0.00001 -0.00411 D34 -3.13953 -0.00000 0.00000 -0.00001 -0.00001 -3.13953 D35 3.13715 0.00000 -0.00000 0.00001 0.00001 3.13716 D36 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D37 0.00214 -0.00000 -0.00000 -0.00001 -0.00001 0.00212 D38 -3.13167 -0.00000 0.00001 -0.00002 -0.00001 -3.13168 D39 3.13755 0.00000 -0.00001 0.00001 -0.00000 3.13755 D40 0.00374 0.00000 0.00001 -0.00000 0.00001 0.00375 D41 0.00668 0.00000 0.00001 0.00000 0.00001 0.00669 D42 -3.12179 -0.00000 0.00003 -0.00001 0.00001 -3.12178 D43 3.14052 0.00000 -0.00001 0.00001 0.00001 3.14053 D44 0.01205 -0.00000 0.00001 -0.00000 0.00001 0.01206 D45 3.13064 -0.00000 -0.00001 -0.00000 -0.00001 3.13062 D46 -0.02428 0.00000 -0.00001 0.00001 -0.00000 -0.02428 D47 -0.01307 0.00000 -0.00002 0.00001 -0.00000 -0.01308 D48 3.11520 0.00000 -0.00002 0.00003 0.00001 3.11521 D49 -3.13250 0.00000 0.00001 0.00001 0.00001 -3.13249 D50 0.00366 0.00000 0.00001 0.00002 0.00002 0.00369 D51 0.01111 -0.00000 0.00001 -0.00001 0.00000 0.01111 D52 -3.13592 0.00000 0.00001 0.00000 0.00002 -3.13590 D53 0.00668 0.00000 0.00001 -0.00000 0.00001 0.00669 D54 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D55 -3.12166 -0.00000 0.00001 -0.00002 -0.00000 -3.12167 D56 0.01212 -0.00000 0.00000 -0.00002 -0.00002 0.01210 D57 0.00213 -0.00000 -0.00000 -0.00002 -0.00002 0.00211 D58 3.13757 -0.00000 -0.00001 -0.00001 -0.00002 3.13754 D59 -3.13163 -0.00000 0.00001 -0.00001 -0.00000 -3.13163 D60 0.00381 -0.00000 -0.00000 -0.00001 -0.00001 0.00380 D61 -0.00411 0.00000 -0.00000 0.00002 0.00001 -0.00410 D62 3.13723 -0.00000 -0.00001 0.00000 -0.00001 3.13721 D63 -3.13955 0.00000 0.00001 0.00002 0.00002 -3.13952 D64 0.00179 -0.00000 -0.00000 -0.00000 -0.00000 0.00179 D65 -0.00268 -0.00000 -0.00000 -0.00001 -0.00001 -0.00268 D66 -3.13880 -0.00000 -0.00000 -0.00002 -0.00002 -3.13882 D67 3.13917 0.00000 0.00001 0.00001 0.00002 3.13919 D68 0.00305 0.00000 0.00001 -0.00000 0.00001 0.00305 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.742655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3528 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4637 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4552 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3528 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0893 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4637 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4082 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4097 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3986 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(9,10) 1.391 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0861 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4097 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4082 -DE/DX = 0.0 ! ! R23 R(18,19) 1.391 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0861 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3986 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0866 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3932 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.1809 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.0222 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.7746 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.0253 -DE/DX = 0.0 ! ! A5 A(1,2,29) 118.8138 -DE/DX = 0.0 ! ! A6 A(3,2,29) 115.1276 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.0222 -DE/DX = 0.0 ! ! A8 A(2,3,30) 115.1279 -DE/DX = 0.0 ! ! A9 A(4,3,30) 118.8164 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.1862 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.018 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.7736 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.834 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.436 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.7299 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3412 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.962 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6961 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0919 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7458 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1623 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.4066 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3431 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2493 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.4781 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9589 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5616 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9481 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8055 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.2421 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.4363 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.8355 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.7281 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9477 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8094 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.2386 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.4801 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5596 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9587 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4053 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2474 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3464 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0911 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1656 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7433 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3436 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9623 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6933 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 178.4879 -DE/DX = -0.0001 ! ! D2 D(17,1,2,29) -3.7218 -DE/DX = 0.0001 ! ! D3 D(28,1,2,3) -3.3252 -DE/DX = -0.0001 ! ! D4 D(28,1,2,29) 174.4651 -DE/DX = 0.0001 ! ! D5 D(2,1,17,18) -9.2941 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 170.8284 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 172.4688 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -7.4087 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -24.0 -DE/DX = 0.0003 ! ! D10 D(1,2,3,30) 158.1444 -DE/DX = 0.0001 ! ! D11 D(29,2,3,4) 158.1385 -DE/DX = 0.0001 ! ! D12 D(29,2,3,30) -19.7171 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.4938 -DE/DX = -0.0001 ! ! D14 D(2,3,4,16) -3.3193 -DE/DX = -0.0001 ! ! D15 D(30,3,4,5) -3.7221 -DE/DX = 0.0001 ! ! D16 D(30,3,4,16) 174.4649 -DE/DX = 0.0001 ! ! D17 D(3,4,5,6) 170.8394 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -9.2782 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -7.3978 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 172.4845 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.4739 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.218 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.6371 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.6711 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.367 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.3893 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.7495 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.4942 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.1535 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8651 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.8431 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1756 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.236 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.8816 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.7452 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0997 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.1225 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.4317 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.7684 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.2142 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.3826 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -178.8654 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9385 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.6906 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.3722 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -1.3911 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.749 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.4877 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.4791 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.2098 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.6364 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.6747 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.3828 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9354 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -178.8582 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.6944 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.1218 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.7694 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.429 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.2186 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.2355 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.7498 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.8828 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.1026 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1533 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.84 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8613 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04169816 RMS(Int)= 0.01233817 Iteration 2 RMS(Cart)= 0.00236421 RMS(Int)= 0.01231434 Iteration 3 RMS(Cart)= 0.00001781 RMS(Int)= 0.01231434 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.01231434 Iteration 1 RMS(Cart)= 0.02195487 RMS(Int)= 0.00625792 Iteration 2 RMS(Cart)= 0.01112854 RMS(Int)= 0.00699420 Iteration 3 RMS(Cart)= 0.00564911 RMS(Int)= 0.00783485 Iteration 4 RMS(Cart)= 0.00286833 RMS(Int)= 0.00834606 Iteration 5 RMS(Cart)= 0.00145639 RMS(Int)= 0.00862311 Iteration 6 RMS(Cart)= 0.00073945 RMS(Int)= 0.00876780 Iteration 7 RMS(Cart)= 0.00037543 RMS(Int)= 0.00884224 Iteration 8 RMS(Cart)= 0.00019061 RMS(Int)= 0.00888028 Iteration 9 RMS(Cart)= 0.00009677 RMS(Int)= 0.00889965 Iteration 10 RMS(Cart)= 0.00004913 RMS(Int)= 0.00890950 Iteration 11 RMS(Cart)= 0.00002494 RMS(Int)= 0.00891451 Iteration 12 RMS(Cart)= 0.00001266 RMS(Int)= 0.00891705 Iteration 13 RMS(Cart)= 0.00000643 RMS(Int)= 0.00891834 Iteration 14 RMS(Cart)= 0.00000326 RMS(Int)= 0.00891900 Iteration 15 RMS(Cart)= 0.00000166 RMS(Int)= 0.00891933 Iteration 16 RMS(Cart)= 0.00000084 RMS(Int)= 0.00891950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176637 -0.128313 0.111807 2 6 0 1.055369 -0.007258 -0.434168 3 6 0 2.315700 0.005871 0.293523 4 6 0 2.458807 0.128028 1.633368 5 6 0 3.703081 0.052558 2.400497 6 6 0 3.681042 0.397423 3.765850 7 6 0 4.836806 0.354828 4.542604 8 6 0 6.048822 -0.038360 3.972723 9 6 0 6.089201 -0.392458 2.620105 10 6 0 4.934449 -0.352037 1.845571 11 1 0 4.984993 -0.649026 0.801921 12 1 0 7.026538 -0.708941 2.169290 13 1 0 6.952329 -0.074890 4.575181 14 1 0 4.790539 0.628619 5.593605 15 1 0 2.740342 0.707292 4.216035 16 1 0 1.567918 0.332406 2.227117 17 6 0 -1.462998 -0.052650 -0.582427 18 6 0 -1.597710 0.351180 -1.926557 19 6 0 -2.845757 0.391932 -2.539506 20 6 0 -3.997268 0.038946 -1.828164 21 6 0 -3.885182 -0.353486 -0.493332 22 6 0 -2.634705 -0.396411 0.119385 23 1 0 -2.554536 -0.705724 1.159338 24 1 0 -4.772449 -0.626468 0.072302 25 1 0 -4.970677 0.075747 -2.309553 26 1 0 -2.923700 0.707869 -3.576861 27 1 0 -0.718958 0.647417 -2.492245 28 1 0 -0.245627 -0.331800 1.180368 29 1 0 1.138472 0.155224 -1.508065 30 1 0 3.204137 -0.157518 -0.315209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352990 0.000000 3 C 2.502553 1.455383 0.000000 4 C 3.053920 2.502527 1.352991 0.000000 5 C 4.508107 3.879340 2.523162 1.463694 0.000000 6 C 5.339486 4.969715 3.751603 2.472632 1.408405 7 C 6.708204 6.260881 4.953023 3.764302 2.442401 8 C 7.326057 6.660047 5.241629 4.288178 2.825361 9 C 6.754411 5.900545 4.450951 3.797936 2.437178 10 C 5.401778 4.512577 3.065094 2.530672 1.409933 11 H 5.233529 4.169140 2.795082 2.770691 2.165863 12 H 7.513728 6.551734 5.120689 4.674601 3.417412 13 H 8.411107 7.737718 6.311691 5.374679 3.911919 14 H 7.436121 7.119682 5.882475 4.622882 3.422039 15 H 5.104085 4.997409 4.007295 2.661762 2.156785 16 H 2.780336 2.731394 2.098711 1.089950 2.160392 17 C 1.463697 2.523135 3.879338 4.508098 5.966345 18 C 2.530670 3.065050 4.512513 5.401684 6.849157 19 C 3.797936 4.450909 5.900486 6.754326 8.210121 20 C 4.288202 5.241612 6.660046 7.326052 8.785051 21 C 3.764333 4.953021 6.260928 6.708272 8.131473 22 C 2.472657 3.751601 4.969775 5.339574 6.750746 23 H 2.661791 4.007310 4.997520 5.104259 6.424425 24 H 4.622900 5.882465 7.119736 7.436212 8.815677 25 H 5.374704 6.311671 7.737711 8.411099 9.870115 26 H 4.674593 5.120636 6.551640 7.513593 8.948322 27 H 2.770732 2.795088 4.169081 5.233416 6.621723 28 H 1.089950 2.098724 2.731467 2.780398 4.150751 29 H 2.105680 1.089294 2.157288 3.407730 4.675961 30 H 3.407761 2.157298 1.089299 2.105708 2.769140 6 7 8 9 10 6 C 0.000000 7 C 1.393181 0.000000 8 C 2.416420 1.395831 0.000000 9 C 2.781344 2.413075 1.398782 0.000000 10 C 2.412507 2.789835 2.421775 1.391038 0.000000 11 H 3.402972 3.875873 3.399798 2.142638 1.086261 12 H 3.868512 3.399875 2.158235 1.087197 2.146860 13 H 3.402854 2.158971 1.086561 2.160592 3.405791 14 H 2.150610 1.087062 2.157636 3.401591 3.876874 15 H 1.087935 2.150823 3.400182 3.869277 3.399321 16 H 2.614807 4.005947 4.823184 4.595853 3.456526 17 C 6.750646 8.131390 8.785046 8.210200 6.849244 18 C 7.763431 9.124311 9.665542 8.961793 7.575789 19 C 9.075056 10.448896 11.032127 10.347480 8.961809 20 C 9.506731 10.896207 11.600870 11.032228 9.665649 21 C 8.715058 10.096308 10.896302 10.449083 9.124493 22 C 7.335907 8.715085 9.506843 9.075250 7.763620 23 H 6.847866 8.197756 9.076248 8.771897 7.528673 24 H 9.281818 10.643510 11.517771 11.158920 9.871356 25 H 10.576683 11.967316 12.685005 12.117823 10.749864 26 H 9.881011 11.237251 11.749860 10.992975 9.606075 27 H 7.654165 8.968903 9.384506 8.577208 7.195594 28 H 4.757647 6.132472 6.892274 6.496658 5.222652 29 H 5.859820 7.094231 7.361253 6.469271 5.090544 30 H 4.146135 5.150384 5.147115 4.122482 2.775030 11 12 13 14 15 11 H 0.000000 12 H 2.457884 0.000000 13 H 4.293895 2.489144 0.000000 14 H 4.962904 4.302870 2.491074 0.000000 15 H 4.305140 4.956446 4.299027 2.471274 0.000000 16 H 3.830247 5.557362 5.888223 4.669718 2.338998 17 C 6.621833 8.948457 9.870113 8.815567 6.424236 18 C 7.195623 9.606117 10.749758 9.871146 7.528409 19 C 8.577259 10.993039 12.117722 11.158698 8.771618 20 C 9.384650 11.750033 12.685009 11.517635 9.076035 21 C 8.969116 11.237506 11.967418 10.643471 8.197619 22 C 7.654376 9.881265 10.576801 9.281811 6.847761 23 H 7.548209 9.634158 10.121582 8.682933 6.275009 24 H 9.784709 11.984167 12.571816 11.113539 8.682825 25 H 10.455713 12.830001 13.768817 12.571670 10.121361 26 H 9.141243 11.577255 12.829826 11.983872 9.633825 27 H 6.713222 9.141243 10.455567 9.784471 7.547937 28 H 5.253878 7.348781 7.962495 6.764763 4.383034 29 H 4.558352 6.995645 8.417824 7.999713 5.969596 30 H 2.158937 4.592118 6.162117 6.168368 4.636289 16 17 18 19 20 16 H 0.000000 17 C 4.150693 0.000000 18 C 5.222505 1.409933 0.000000 19 C 6.496520 2.437178 1.391039 0.000000 20 C 6.892221 2.825381 2.421786 1.398779 0.000000 21 C 6.132503 2.442421 2.789841 2.413064 1.395830 22 C 4.757704 1.408407 2.412495 2.781318 2.416415 23 H 4.383206 2.156782 3.399310 3.869251 3.400173 24 H 6.764829 3.422047 3.876880 3.401591 2.157650 25 H 7.962441 3.911938 3.405797 2.160586 1.086561 26 H 7.348589 3.417408 2.146853 1.087197 2.158228 27 H 5.253705 2.165893 1.086262 2.142611 3.399787 28 H 2.196769 2.160408 3.456527 4.595860 4.823228 29 H 3.763960 2.769054 2.774929 4.122376 5.147019 30 H 3.062786 4.675954 5.090477 6.469205 7.361241 21 22 23 24 25 21 C 0.000000 22 C 1.393183 0.000000 23 H 2.150816 1.087935 0.000000 24 H 1.087062 2.150602 2.471248 0.000000 25 H 2.158981 3.402857 4.299027 2.491111 0.000000 26 H 3.399864 3.868487 4.956421 4.302874 2.489129 27 H 3.875879 3.402981 4.305159 4.962910 4.293867 28 H 4.006009 2.614872 2.339086 4.669771 5.888272 29 H 5.150298 4.146054 4.636225 6.168273 6.162013 30 H 7.094264 5.859866 5.969685 7.999750 8.417803 26 27 28 29 30 26 H 0.000000 27 H 2.457831 0.000000 28 H 5.557357 3.830274 0.000000 29 H 4.592012 2.158914 3.062776 0.000000 30 H 6.995545 4.558298 3.764040 2.405761 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2993860 0.1538807 0.1457163 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 874.6229099730 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000937 0.001678 -0.001628 Rot= 1.000000 -0.000157 0.000001 0.000270 Ang= -0.04 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) = -618.110743117 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588825 -0.001604557 -0.000706698 2 6 -0.000150076 0.008512384 0.000643821 3 6 -0.000488687 -0.008510650 0.000458311 4 6 0.000906549 0.001602944 0.000156554 5 6 -0.000289844 0.000597404 -0.000236188 6 6 0.000043304 -0.000046085 0.000040979 7 6 0.000080039 -0.000090074 -0.000017558 8 6 -0.000102821 0.000025604 -0.000028163 9 6 -0.000027512 -0.000001980 0.000076855 10 6 -0.000009792 -0.000016301 0.000015448 11 1 0.000021068 0.000089401 0.000152344 12 1 -0.000117728 0.000043736 0.000084337 13 1 -0.000005826 0.000005291 -0.000000523 14 1 0.000039424 -0.000033445 -0.000121239 15 1 0.000121578 -0.000020538 -0.000089244 16 1 0.000653967 0.000127821 0.000229738 17 6 0.000355389 -0.000598781 0.000137606 18 6 -0.000014366 0.000018188 0.000019452 19 6 -0.000049723 0.000007800 0.000062648 20 6 0.000071192 -0.000025065 0.000071788 21 6 -0.000018272 0.000088115 -0.000081804 22 6 -0.000059111 0.000039263 -0.000016271 23 1 0.000016548 0.000024853 -0.000147917 24 1 0.000084481 0.000035757 -0.000094836 25 1 0.000003229 -0.000005647 0.000005978 26 1 -0.000013674 -0.000046267 0.000143594 27 1 -0.000142466 -0.000091982 0.000056348 28 1 -0.000525676 -0.000128949 -0.000452669 29 1 0.000309419 -0.002058896 -0.000062613 30 1 -0.000101788 0.002060656 -0.000300076 ------------------------------------------------------------------- Cartesian Forces: Max 0.008512384 RMS 0.001348098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571854 RMS 0.000559327 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 30 out of 31 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 0.00209 0.01419 0.01585 0.01641 Eigenvalues --- 0.01752 0.01757 0.01762 0.01763 0.01920 Eigenvalues --- 0.02034 0.02106 0.02158 0.02221 0.02268 Eigenvalues --- 0.02410 0.02426 0.02512 0.02545 0.02612 Eigenvalues --- 0.02657 0.02693 0.02706 0.02795 0.02849 Eigenvalues --- 0.03181 0.11429 0.12015 0.12156 0.13157 Eigenvalues --- 0.13946 0.14376 0.14457 0.14968 0.15599 Eigenvalues --- 0.15798 0.15957 0.15995 0.16015 0.16044 Eigenvalues --- 0.17035 0.18945 0.19868 0.20691 0.21651 Eigenvalues --- 0.21920 0.22118 0.22191 0.22413 0.23079 Eigenvalues --- 0.23867 0.25320 0.32133 0.32636 0.33017 Eigenvalues --- 0.33879 0.34457 0.34786 0.34799 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34875 0.34891 0.35056 0.35273 0.36081 Eigenvalues --- 0.37501 0.38344 0.38516 0.40260 0.40778 Eigenvalues --- 0.41913 0.42207 0.43165 0.44201 0.47444 Eigenvalues --- 0.49420 0.60479 0.641561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-7.81054278D-04 EMin= 1.93089756D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07679007 RMS(Int)= 0.00122229 Iteration 2 RMS(Cart)= 0.00313751 RMS(Int)= 0.00014237 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00014236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014236 Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000578 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000615 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000636 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55678 0.00060 0.00000 0.00096 0.00096 2.55774 R2 2.76599 -0.00031 0.00000 -0.00164 -0.00164 2.76435 R3 2.05971 -0.00039 0.00000 -0.00062 -0.00062 2.05909 R4 2.75028 0.00080 0.00000 -0.00131 -0.00131 2.74897 R5 2.05847 -0.00022 0.00000 -0.00085 -0.00085 2.05762 R6 2.55678 0.00061 0.00000 0.00100 0.00100 2.55778 R7 2.05848 -0.00022 0.00000 -0.00087 -0.00087 2.05761 R8 2.76598 -0.00030 0.00000 -0.00157 -0.00157 2.76441 R9 2.05971 -0.00039 0.00000 -0.00065 -0.00065 2.05906 R10 2.66150 -0.00006 0.00000 0.00023 0.00023 2.66173 R11 2.66439 -0.00012 0.00000 0.00019 0.00019 2.66457 R12 2.63273 -0.00006 0.00000 -0.00026 -0.00026 2.63247 R13 2.05590 -0.00015 0.00000 -0.00037 -0.00037 2.05553 R14 2.63774 -0.00026 0.00000 -0.00059 -0.00059 2.63715 R15 2.05425 -0.00013 0.00000 -0.00034 -0.00034 2.05391 R16 2.64331 -0.00019 0.00000 -0.00027 -0.00027 2.64305 R17 2.05330 -0.00001 0.00000 -0.00005 -0.00005 2.05326 R18 2.62868 -0.00006 0.00000 -0.00039 -0.00039 2.62829 R19 2.05450 -0.00015 0.00000 -0.00039 -0.00039 2.05412 R20 2.05274 -0.00017 0.00000 -0.00047 -0.00047 2.05226 R21 2.66439 -0.00011 0.00000 0.00021 0.00021 2.66459 R22 2.66150 -0.00006 0.00000 0.00027 0.00027 2.66178 R23 2.62868 -0.00006 0.00000 -0.00042 -0.00042 2.62827 R24 2.05274 -0.00017 0.00000 -0.00046 -0.00046 2.05228 R25 2.64331 -0.00019 0.00000 -0.00021 -0.00021 2.64310 R26 2.05450 -0.00015 0.00000 -0.00040 -0.00040 2.05411 R27 2.63774 -0.00026 0.00000 -0.00059 -0.00059 2.63715 R28 2.05330 -0.00001 0.00000 -0.00005 -0.00005 2.05325 R29 2.63273 -0.00006 0.00000 -0.00023 -0.00023 2.63250 R30 2.05425 -0.00013 0.00000 -0.00033 -0.00033 2.05391 R31 2.05590 -0.00015 0.00000 -0.00036 -0.00036 2.05554 A1 2.21960 -0.00004 0.00000 -0.00020 -0.00020 2.21940 A2 2.06003 0.00059 0.00000 0.00567 0.00567 2.06570 A3 2.00316 -0.00056 0.00000 -0.00542 -0.00542 1.99774 A4 2.19887 0.00255 0.00000 0.01857 0.01787 2.21674 A5 2.07218 -0.00100 0.00000 -0.00452 -0.00521 2.06697 A6 2.01033 -0.00142 0.00000 -0.01017 -0.01086 1.99947 A7 2.19883 0.00255 0.00000 0.01851 0.01780 2.21663 A8 2.01034 -0.00142 0.00000 -0.01006 -0.01077 1.99957 A9 2.07222 -0.00100 0.00000 -0.00454 -0.00525 2.06697 A10 2.21965 -0.00004 0.00000 -0.00042 -0.00042 2.21923 A11 2.06001 0.00059 0.00000 0.00576 0.00576 2.06577 A12 2.00314 -0.00056 0.00000 -0.00529 -0.00529 1.99785 A13 2.07391 -0.00002 0.00000 -0.00103 -0.00103 2.07288 A14 2.15429 0.00016 0.00000 0.00213 0.00213 2.15643 A15 2.05498 -0.00014 0.00000 -0.00110 -0.00110 2.05387 A16 2.11768 0.00008 0.00000 0.00072 0.00072 2.11840 A17 2.07650 -0.00007 0.00000 -0.00036 -0.00036 2.07614 A18 2.08899 -0.00001 0.00000 -0.00036 -0.00036 2.08863 A19 2.09592 0.00002 0.00000 0.00011 0.00011 2.09603 A20 2.08982 0.00002 0.00000 -0.00005 -0.00005 2.08977 A21 2.09744 -0.00004 0.00000 -0.00006 -0.00006 2.09738 A22 2.08423 -0.00005 0.00000 -0.00054 -0.00054 2.08369 A23 2.10032 0.00002 0.00000 0.00035 0.00035 2.10067 A24 2.09861 0.00003 0.00000 0.00020 0.00020 2.09881 A25 2.10262 0.00007 0.00000 0.00055 0.00055 2.10317 A26 2.09388 -0.00006 0.00000 -0.00029 -0.00029 2.09359 A27 2.08666 -0.00001 0.00000 -0.00025 -0.00025 2.08641 A28 2.11086 0.00002 0.00000 0.00028 0.00028 2.11114 A29 2.09121 0.00001 0.00000 0.00060 0.00060 2.09181 A30 2.08104 -0.00003 0.00000 -0.00086 -0.00086 2.08018 A31 2.15429 0.00016 0.00000 0.00225 0.00225 2.15654 A32 2.07394 -0.00001 0.00000 -0.00110 -0.00110 2.07284 A33 2.05496 -0.00015 0.00000 -0.00116 -0.00116 2.05380 A34 2.11086 0.00003 0.00000 0.00032 0.00032 2.11118 A35 2.09125 0.00001 0.00000 0.00066 0.00066 2.09191 A36 2.08100 -0.00004 0.00000 -0.00096 -0.00096 2.08003 A37 2.10264 0.00007 0.00000 0.00057 0.00057 2.10321 A38 2.08665 -0.00001 0.00000 -0.00023 -0.00023 2.08642 A39 2.09387 -0.00006 0.00000 -0.00033 -0.00033 2.09354 A40 2.08422 -0.00006 0.00000 -0.00059 -0.00059 2.08364 A41 2.09861 0.00003 0.00000 0.00030 0.00030 2.09891 A42 2.10034 0.00002 0.00000 0.00029 0.00029 2.10062 A43 2.09591 0.00002 0.00000 0.00013 0.00013 2.09605 A44 2.09746 -0.00005 0.00000 -0.00013 -0.00013 2.09733 A45 2.08981 0.00002 0.00000 -0.00000 -0.00000 2.08981 A46 2.11771 0.00008 0.00000 0.00074 0.00074 2.11845 A47 2.07649 -0.00007 0.00000 -0.00041 -0.00041 2.07608 A48 2.08898 -0.00001 0.00000 -0.00033 -0.00033 2.08865 D1 3.06200 0.00153 0.00000 0.04820 0.04825 3.11026 D2 -0.01181 -0.00086 0.00000 -0.02434 -0.02440 -0.03621 D3 -0.11121 0.00121 0.00000 0.05015 0.05021 -0.06101 D4 3.09816 -0.00117 0.00000 -0.02239 -0.02245 3.07571 D5 -0.16238 -0.00011 0.00000 0.02399 0.02399 -0.13839 D6 2.98134 -0.00006 0.00000 0.02481 0.02481 3.00615 D7 3.00996 0.00018 0.00000 0.02193 0.02193 3.03189 D8 -0.12951 0.00023 0.00000 0.02275 0.02275 -0.10675 D9 -0.20944 -0.00257 0.00000 0.00000 0.00000 -0.20944 D10 2.86655 -0.00025 0.00000 0.07089 0.07085 2.93740 D11 2.86647 -0.00025 0.00000 0.07043 0.07039 2.93687 D12 -0.34072 0.00207 0.00000 0.14132 0.14124 -0.19948 D13 3.06212 0.00153 0.00000 0.04835 0.04841 3.11053 D14 -0.11113 0.00121 0.00000 0.05016 0.05022 -0.06091 D15 -0.01177 -0.00086 0.00000 -0.02466 -0.02472 -0.03649 D16 3.09816 -0.00117 0.00000 -0.02285 -0.02291 3.07526 D17 2.98143 -0.00006 0.00000 0.02293 0.02293 3.00435 D18 -0.16221 -0.00011 0.00000 0.02217 0.02217 -0.14005 D19 -0.12939 0.00023 0.00000 0.02100 0.02100 -0.10838 D20 3.01016 0.00018 0.00000 0.02024 0.02024 3.03040 D21 -3.13240 -0.00006 0.00000 -0.00185 -0.00185 -3.13425 D22 0.00382 -0.00005 0.00000 -0.00143 -0.00143 0.00239 D23 0.01112 -0.00001 0.00000 -0.00114 -0.00114 0.00998 D24 -3.13585 -0.00000 0.00000 -0.00072 -0.00072 -3.13656 D25 3.13053 0.00006 0.00000 0.00225 0.00225 3.13277 D26 -0.02427 0.00006 0.00000 0.00375 0.00375 -0.02052 D27 -0.01309 0.00001 0.00000 0.00150 0.00150 -0.01160 D28 3.11530 0.00001 0.00000 0.00300 0.00300 3.11830 D29 -0.00268 0.00001 0.00000 0.00011 0.00011 -0.00257 D30 3.13924 0.00000 0.00000 -0.00013 -0.00013 3.13911 D31 -3.13886 0.00000 0.00000 -0.00032 -0.00032 -3.13918 D32 0.00306 -0.00001 0.00000 -0.00055 -0.00055 0.00251 D33 -0.00411 -0.00001 0.00000 0.00059 0.00059 -0.00352 D34 -3.13953 -0.00001 0.00000 -0.00028 -0.00028 -3.13981 D35 3.13715 0.00000 0.00000 0.00083 0.00083 3.13798 D36 0.00174 0.00000 0.00000 -0.00005 -0.00005 0.00169 D37 0.00213 0.00000 0.00000 -0.00024 -0.00024 0.00189 D38 -3.13168 0.00000 0.00000 -0.00119 -0.00119 -3.13287 D39 3.13755 0.00000 0.00000 0.00064 0.00064 3.13819 D40 0.00375 0.00000 0.00000 -0.00032 -0.00032 0.00343 D41 0.00669 0.00000 0.00000 -0.00082 -0.00082 0.00587 D42 -3.12178 -0.00001 0.00000 -0.00233 -0.00233 -3.12410 D43 3.14053 0.00000 0.00000 0.00013 0.00013 3.14065 D44 0.01206 -0.00001 0.00000 -0.00138 -0.00138 0.01068 D45 3.13062 0.00006 0.00000 0.00245 0.00245 3.13307 D46 -0.02428 0.00006 0.00000 0.00400 0.00400 -0.02028 D47 -0.01308 0.00001 0.00000 0.00163 0.00163 -0.01145 D48 3.11520 0.00001 0.00000 0.00319 0.00319 3.11839 D49 -3.13249 -0.00006 0.00000 -0.00201 -0.00201 -3.13449 D50 0.00369 -0.00005 0.00000 -0.00130 -0.00130 0.00239 D51 0.01111 -0.00001 0.00000 -0.00124 -0.00124 0.00987 D52 -3.13590 0.00000 0.00000 -0.00053 -0.00053 -3.13643 D53 0.00669 0.00000 0.00000 -0.00088 -0.00088 0.00581 D54 3.14046 0.00000 0.00000 0.00007 0.00007 3.14053 D55 -3.12167 -0.00001 0.00000 -0.00244 -0.00244 -3.12411 D56 0.01210 -0.00001 0.00000 -0.00150 -0.00150 0.01061 D57 0.00211 0.00000 0.00000 -0.00031 -0.00031 0.00180 D58 3.13754 0.00000 0.00000 0.00051 0.00051 3.13806 D59 -3.13163 -0.00000 0.00000 -0.00126 -0.00126 -3.13288 D60 0.00381 -0.00000 0.00000 -0.00044 -0.00044 0.00337 D61 -0.00410 -0.00001 0.00000 0.00070 0.00070 -0.00340 D62 3.13721 0.00000 0.00000 0.00067 0.00068 3.13789 D63 -3.13952 -0.00001 0.00000 -0.00012 -0.00012 -3.13965 D64 0.00179 0.00000 0.00000 -0.00014 -0.00014 0.00164 D65 -0.00268 0.00001 0.00000 0.00009 0.00009 -0.00259 D66 -3.13882 0.00000 0.00000 -0.00062 -0.00062 -3.13944 D67 3.13919 0.00001 0.00000 0.00011 0.00011 3.13930 D68 0.00305 -0.00001 0.00000 -0.00060 -0.00060 0.00246 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.234557 0.001800 NO RMS Displacement 0.075891 0.001200 NO Predicted change in Energy=-4.096549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219365 -0.091742 0.141976 2 6 0 1.025016 0.010008 -0.380633 3 6 0 2.284614 -0.010411 0.346777 4 6 0 2.453754 0.090907 1.685858 5 6 0 3.715654 0.034800 2.423715 6 6 0 3.708742 0.326725 3.801638 7 6 0 4.880174 0.298112 4.554965 8 6 0 6.094217 -0.027487 3.948699 9 6 0 6.120578 -0.327612 2.582894 10 6 0 4.950489 -0.300846 1.831502 11 1 0 4.992939 -0.553506 0.776145 12 1 0 7.059824 -0.590376 2.102974 13 1 0 7.010239 -0.052715 4.532505 14 1 0 4.844467 0.530228 5.616171 15 1 0 2.766605 0.583611 4.280766 16 1 0 1.574621 0.258507 2.307372 17 6 0 -1.489197 -0.035340 -0.582051 18 6 0 -1.593569 0.299229 -1.947844 19 6 0 -2.829345 0.326646 -2.585404 20 6 0 -3.999271 0.028203 -1.879379 21 6 0 -3.917471 -0.296468 -0.524622 22 6 0 -2.679326 -0.325688 0.113153 23 1 0 -2.623359 -0.581601 1.168882 24 1 0 -4.818858 -0.527185 0.037151 25 1 0 -4.962924 0.054035 -2.380643 26 1 0 -2.883195 0.588668 -3.638963 27 1 0 -0.700707 0.550609 -2.512685 28 1 0 -0.318294 -0.259844 1.213999 29 1 0 1.127094 0.115430 -1.459544 30 1 0 3.168193 -0.114894 -0.280869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353498 0.000000 3 C 2.513656 1.454692 0.000000 4 C 3.092329 2.513607 1.353518 0.000000 5 C 4.550464 3.886453 2.522616 1.462865 0.000000 6 C 5.385004 4.979366 3.752048 2.471261 1.408524 7 C 6.755128 6.269400 4.953884 3.763274 2.442881 8 C 7.372692 6.666433 5.242825 4.288058 2.826132 9 C 6.797690 5.904340 4.451456 3.798083 2.437281 10 C 5.442942 4.516582 3.065233 2.531476 1.410032 11 H 5.271006 4.171342 2.795413 2.773140 2.166113 12 H 7.555180 6.553447 5.120861 4.674828 3.417191 13 H 8.458453 7.743755 6.312974 5.374531 3.912664 14 H 7.483051 7.128849 5.883167 4.621241 3.422198 15 H 5.147980 5.009070 4.007673 2.659733 2.156508 16 H 2.833725 2.754848 2.102460 1.089607 2.155830 17 C 1.462829 2.522676 3.886514 4.550408 6.010826 18 C 2.531530 3.065418 4.516798 5.443162 6.882463 19 C 3.798111 4.451671 5.904563 6.797822 8.247028 20 C 4.288118 5.243094 6.666669 7.372678 8.833840 21 C 3.763277 4.954073 6.269531 6.754908 8.189446 22 C 2.471228 3.752154 4.979425 5.384743 6.809142 23 H 2.659641 4.007698 5.009024 5.147486 6.491352 24 H 4.621248 5.883365 7.128971 7.482724 8.879719 25 H 5.374589 6.313272 7.744015 8.458421 9.919674 26 H 4.674874 5.121101 6.553722 7.555429 8.978176 27 H 2.773361 2.795714 4.171739 5.271595 6.643670 28 H 1.089623 2.102416 2.754890 2.833713 4.221726 29 H 2.102555 1.088845 2.149066 3.413822 4.667638 30 H 3.413924 2.149130 1.088838 2.102567 2.763493 6 7 8 9 10 6 C 0.000000 7 C 1.393045 0.000000 8 C 2.416110 1.395519 0.000000 9 C 2.780369 2.412302 1.398641 0.000000 10 C 2.411891 2.789435 2.421851 1.390832 0.000000 11 H 3.402584 3.875236 3.399208 2.141714 1.086010 12 H 3.867336 3.398904 2.157764 1.086992 2.146350 13 H 3.402649 2.158879 1.086536 2.160567 3.405811 14 H 2.150306 1.086881 2.157170 3.400753 3.876292 15 H 1.087739 2.150319 3.399517 3.868105 3.398604 16 H 2.606138 3.997490 4.816897 4.591859 3.454824 17 C 6.809287 8.189568 8.833795 8.246877 6.882245 18 C 7.821240 9.175832 9.694227 8.968199 7.580782 19 C 9.140071 10.508205 11.065708 10.355698 8.968201 20 C 9.580007 10.968965 11.655390 11.065705 9.694180 21 C 8.789995 10.176163 10.968904 10.508095 9.175623 22 C 7.405267 8.790044 9.579948 9.139909 7.820960 23 H 6.917512 8.279038 9.166819 8.861173 7.607961 24 H 9.360581 10.731402 11.603668 11.233516 9.935344 25 H 10.653297 12.043621 12.740784 12.150159 10.777006 26 H 9.944083 11.291359 11.770565 10.982669 9.596033 27 H 7.704807 9.008978 9.394397 8.559564 7.178646 28 H 4.822547 6.204631 6.975162 6.583126 5.305004 29 H 5.864264 7.091778 7.344511 6.439913 5.061880 30 H 4.141749 5.146528 5.143783 4.118612 2.770067 11 12 13 14 15 11 H 0.000000 12 H 2.456390 0.000000 13 H 4.293080 2.488807 0.000000 14 H 4.962094 4.301873 2.490928 0.000000 15 H 4.304877 4.955074 4.298455 2.470560 0.000000 16 H 3.832612 5.554262 5.881667 4.659815 2.328261 17 C 6.643137 8.977928 9.919647 8.879928 6.491682 18 C 7.178395 9.595923 10.777026 9.935592 7.608388 19 C 8.559369 10.982599 12.150142 11.233640 8.861432 20 C 9.394149 11.770529 12.740805 11.603750 9.166948 21 C 9.008522 11.291220 12.043620 10.731464 8.279080 22 C 7.704226 9.943867 10.653302 9.360730 6.917657 23 H 7.626469 9.728137 10.217627 8.762590 6.331923 24 H 9.839621 12.057143 12.663366 11.208186 8.762498 25 H 10.462008 12.847745 13.826049 12.663360 10.217652 26 H 9.101166 11.542254 12.847735 12.057267 9.728431 27 H 6.667314 9.101209 10.462189 9.840105 7.627209 28 H 5.337335 7.438828 8.047532 6.830625 4.430922 29 H 4.515588 6.956076 8.399067 8.003541 5.988184 30 H 2.153917 4.588419 6.159038 6.164508 4.632245 16 17 18 19 20 16 H 0.000000 17 C 4.221622 0.000000 18 C 5.305276 1.410042 0.000000 19 C 6.583223 2.437305 1.390819 0.000000 20 C 6.974970 2.826229 2.421889 1.398666 0.000000 21 C 6.204133 2.442949 2.789433 2.412283 1.395518 22 C 4.822027 1.408551 2.411866 2.780333 2.416129 23 H 4.430009 2.156500 3.398575 3.868075 3.399543 24 H 6.829919 3.422275 3.876294 3.400733 2.157144 25 H 8.047284 3.912761 3.405875 2.160648 1.086535 26 H 7.439088 3.417211 2.146344 1.086988 2.157750 27 H 5.338108 2.166194 1.086020 2.141622 3.399192 28 H 2.246615 2.155739 3.454872 4.591820 4.816799 29 H 3.796104 2.763639 2.770239 4.118930 5.144267 30 H 3.062333 4.667796 5.062083 6.440210 7.344947 21 22 23 24 25 21 C 0.000000 22 C 1.393059 0.000000 23 H 2.150345 1.087745 0.000000 24 H 1.086885 2.150343 2.470625 0.000000 25 H 2.158850 3.402649 4.298455 2.490843 0.000000 26 H 3.398870 3.867297 4.955040 4.301830 2.488870 27 H 3.875242 3.402624 4.304931 4.962103 4.293077 28 H 3.997276 2.605891 2.327851 4.659562 5.881543 29 H 5.146977 4.142075 4.632534 6.165013 6.159586 30 H 7.092180 5.864568 5.988461 8.004005 8.399562 26 27 28 29 30 26 H 0.000000 27 H 2.456258 0.000000 28 H 5.554272 3.832916 0.000000 29 H 4.588708 2.153913 3.062321 0.000000 30 H 6.956371 4.515782 3.796213 2.368208 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3470475 0.1524391 0.1441534 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.4472350496 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.001476 0.001450 0.002559 Rot= 1.000000 -0.000130 0.000003 0.000251 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111144486 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306817 -0.000830604 0.000178170 2 6 -0.000148356 0.001964498 -0.000089020 3 6 0.000119273 -0.001940163 0.000125793 4 6 -0.000265762 0.000815263 -0.000198803 5 6 0.000136457 0.000062734 0.000045060 6 6 -0.000020179 -0.000012437 -0.000015225 7 6 0.000012870 0.000007596 0.000019995 8 6 0.000007176 0.000011692 -0.000009852 9 6 0.000024962 -0.000024060 0.000020549 10 6 -0.000046911 0.000016703 -0.000024797 11 1 -0.000004804 0.000016621 -0.000005523 12 1 0.000001714 -0.000000639 0.000004624 13 1 0.000000419 0.000000574 0.000006539 14 1 0.000007004 -0.000008235 0.000002356 15 1 -0.000005838 -0.000003744 -0.000009475 16 1 -0.000155526 -0.000156743 -0.000050706 17 6 -0.000142851 -0.000058548 -0.000107232 18 6 0.000058041 -0.000004457 0.000018538 19 6 -0.000060792 0.000030160 -0.000006057 20 6 0.000026655 -0.000012937 -0.000001391 21 6 -0.000017385 0.000002102 0.000001188 22 6 0.000027052 0.000007348 0.000006679 23 1 0.000006333 -0.000001905 -0.000003690 24 1 0.000000686 0.000003613 -0.000001587 25 1 -0.000000703 -0.000002700 -0.000005666 26 1 0.000000681 -0.000001501 -0.000003101 27 1 0.000009925 -0.000026982 0.000012800 28 1 0.000125646 0.000157444 0.000100455 29 1 -0.000032804 -0.000072572 -0.000022246 30 1 0.000030199 0.000061879 0.000011625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964498 RMS 0.000324316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750789 RMS 0.000141752 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 30 out of 31 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= -4.01D-04 DEPred=-4.10D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.2105D+00 6.5121D-01 Trust test= 9.80D-01 RLast= 2.17D-01 DXMaxT set to 7.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00208 0.01336 0.01582 0.01641 Eigenvalues --- 0.01752 0.01757 0.01762 0.01763 0.01922 Eigenvalues --- 0.02032 0.02105 0.02158 0.02222 0.02267 Eigenvalues --- 0.02397 0.02428 0.02512 0.02553 0.02612 Eigenvalues --- 0.02656 0.02693 0.02705 0.02790 0.02844 Eigenvalues --- 0.03181 0.11475 0.12010 0.12162 0.13173 Eigenvalues --- 0.14026 0.14386 0.14449 0.14968 0.15600 Eigenvalues --- 0.15800 0.15958 0.15996 0.16016 0.16045 Eigenvalues --- 0.17042 0.19353 0.20593 0.20923 0.21651 Eigenvalues --- 0.21921 0.22118 0.22202 0.22415 0.23083 Eigenvalues --- 0.23872 0.25321 0.32139 0.32643 0.33032 Eigenvalues --- 0.33879 0.34496 0.34787 0.34800 0.34807 Eigenvalues --- 0.34813 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34875 0.34895 0.35074 0.35310 0.36085 Eigenvalues --- 0.37649 0.38346 0.38515 0.40262 0.40780 Eigenvalues --- 0.41914 0.42216 0.43167 0.44200 0.47448 Eigenvalues --- 0.49428 0.60633 0.641571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.85801612D-05 EMin= 1.92897054D-03 Quartic linear search produced a step of 0.03637. Iteration 1 RMS(Cart)= 0.02343208 RMS(Int)= 0.00014137 Iteration 2 RMS(Cart)= 0.00023536 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000641 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55774 -0.00018 0.00003 -0.00025 -0.00021 2.55753 R2 2.76435 0.00012 -0.00006 0.00032 0.00026 2.76461 R3 2.05909 0.00006 -0.00002 0.00006 0.00004 2.05913 R4 2.74897 -0.00016 -0.00005 0.00051 0.00046 2.74943 R5 2.05762 0.00001 -0.00003 -0.00018 -0.00022 2.05740 R6 2.55778 -0.00020 0.00004 -0.00029 -0.00025 2.55753 R7 2.05761 0.00001 -0.00003 -0.00018 -0.00021 2.05739 R8 2.76441 0.00011 -0.00006 0.00028 0.00023 2.76464 R9 2.05906 0.00007 -0.00002 0.00008 0.00006 2.05911 R10 2.66173 -0.00001 0.00001 -0.00003 -0.00002 2.66171 R11 2.66457 -0.00002 0.00001 -0.00003 -0.00002 2.66456 R12 2.63247 0.00003 -0.00001 0.00010 0.00009 2.63257 R13 2.05553 -0.00000 -0.00001 0.00001 -0.00001 2.05552 R14 2.63715 0.00001 -0.00002 -0.00004 -0.00006 2.63709 R15 2.05391 0.00000 -0.00001 0.00001 -0.00000 2.05390 R16 2.64305 0.00000 -0.00001 0.00007 0.00006 2.64311 R17 2.05326 0.00000 -0.00000 0.00001 0.00001 2.05326 R18 2.62829 0.00004 -0.00001 0.00006 0.00004 2.62833 R19 2.05412 -0.00000 -0.00001 0.00001 -0.00001 2.05411 R20 2.05226 0.00000 -0.00002 0.00001 -0.00001 2.05225 R21 2.66459 -0.00003 0.00001 0.00001 0.00002 2.66461 R22 2.66178 -0.00002 0.00001 -0.00007 -0.00006 2.66172 R23 2.62827 0.00004 -0.00002 0.00003 0.00001 2.62828 R24 2.05228 -0.00000 -0.00002 -0.00002 -0.00003 2.05225 R25 2.64310 -0.00001 -0.00001 0.00002 0.00002 2.64311 R26 2.05411 0.00000 -0.00001 0.00002 0.00000 2.05411 R27 2.63715 0.00001 -0.00002 -0.00002 -0.00004 2.63710 R28 2.05325 0.00000 -0.00000 0.00001 0.00001 2.05326 R29 2.63250 0.00001 -0.00001 0.00006 0.00005 2.63255 R30 2.05391 -0.00000 -0.00001 0.00000 -0.00001 2.05390 R31 2.05554 -0.00000 -0.00001 -0.00000 -0.00002 2.05552 A1 2.21940 0.00001 -0.00001 0.00089 0.00088 2.22028 A2 2.06570 -0.00014 0.00021 -0.00109 -0.00089 2.06482 A3 1.99774 0.00013 -0.00020 0.00029 0.00009 1.99783 A4 2.21674 -0.00075 0.00065 -0.00338 -0.00276 2.21398 A5 2.06697 0.00034 -0.00019 0.00163 0.00141 2.06838 A6 1.99947 0.00041 -0.00040 0.00173 0.00131 2.00078 A7 2.21663 -0.00073 0.00065 -0.00320 -0.00259 2.21404 A8 1.99957 0.00040 -0.00039 0.00159 0.00117 2.00074 A9 2.06697 0.00034 -0.00019 0.00159 0.00137 2.06834 A10 2.21923 0.00005 -0.00002 0.00099 0.00097 2.22020 A11 2.06577 -0.00016 0.00021 -0.00102 -0.00081 2.06496 A12 1.99785 0.00011 -0.00019 0.00012 -0.00007 1.99778 A13 2.07288 0.00000 -0.00004 -0.00032 -0.00035 2.07252 A14 2.15643 -0.00002 0.00008 0.00038 0.00046 2.15689 A15 2.05387 0.00001 -0.00004 -0.00007 -0.00011 2.05377 A16 2.11840 -0.00000 0.00003 0.00010 0.00013 2.11853 A17 2.07614 -0.00001 -0.00001 -0.00007 -0.00008 2.07606 A18 2.08863 0.00001 -0.00001 -0.00003 -0.00004 2.08859 A19 2.09603 -0.00001 0.00000 -0.00003 -0.00003 2.09600 A20 2.08977 0.00001 -0.00000 0.00002 0.00002 2.08979 A21 2.09738 -0.00001 -0.00000 0.00001 0.00001 2.09739 A22 2.08369 0.00000 -0.00002 -0.00006 -0.00008 2.08361 A23 2.10067 -0.00001 0.00001 0.00001 0.00003 2.10069 A24 2.09881 0.00000 0.00001 0.00004 0.00005 2.09887 A25 2.10317 -0.00000 0.00002 0.00006 0.00008 2.10324 A26 2.09359 -0.00000 -0.00001 -0.00001 -0.00002 2.09358 A27 2.08641 0.00001 -0.00001 -0.00005 -0.00006 2.08635 A28 2.11114 -0.00001 0.00001 0.00001 0.00002 2.11116 A29 2.09181 -0.00001 0.00002 0.00029 0.00031 2.09212 A30 2.08018 0.00001 -0.00003 -0.00029 -0.00032 2.07986 A31 2.15654 -0.00005 0.00008 0.00018 0.00026 2.15681 A32 2.07284 0.00002 -0.00004 -0.00020 -0.00024 2.07260 A33 2.05380 0.00003 -0.00004 0.00002 -0.00002 2.05377 A34 2.11118 -0.00001 0.00001 0.00000 0.00001 2.11120 A35 2.09191 -0.00002 0.00002 0.00011 0.00014 2.09205 A36 2.08003 0.00003 -0.00003 -0.00010 -0.00014 2.07989 A37 2.10321 -0.00001 0.00002 -0.00003 -0.00000 2.10320 A38 2.08642 0.00000 -0.00001 0.00002 0.00001 2.08643 A39 2.09354 0.00001 -0.00001 0.00001 0.00000 2.09354 A40 2.08364 0.00001 -0.00002 0.00002 0.00000 2.08364 A41 2.09891 -0.00001 0.00001 0.00004 0.00005 2.09896 A42 2.10062 -0.00000 0.00001 -0.00006 -0.00005 2.10057 A43 2.09605 -0.00001 0.00000 -0.00002 -0.00002 2.09603 A44 2.09733 0.00000 -0.00000 -0.00005 -0.00006 2.09728 A45 2.08981 0.00000 -0.00000 0.00007 0.00007 2.08988 A46 2.11845 -0.00001 0.00003 0.00001 0.00004 2.11849 A47 2.07608 -0.00000 -0.00001 -0.00005 -0.00007 2.07601 A48 2.08865 0.00001 -0.00001 0.00004 0.00003 2.08868 D1 3.11026 0.00031 0.00176 0.00485 0.00661 3.11687 D2 -0.03621 -0.00013 -0.00089 0.00029 -0.00060 -0.03681 D3 -0.06101 0.00036 0.00183 0.00879 0.01062 -0.05039 D4 3.07571 -0.00007 -0.00082 0.00422 0.00340 3.07911 D5 -0.13839 0.00004 0.00087 0.01515 0.01602 -0.12236 D6 3.00615 0.00005 0.00090 0.01473 0.01563 3.02178 D7 3.03189 -0.00001 0.00080 0.01137 0.01216 3.04406 D8 -0.10675 -0.00000 0.00083 0.01094 0.01177 -0.09498 D9 -0.20944 -0.00066 0.00000 0.00000 -0.00000 -0.20944 D10 2.93740 -0.00024 0.00258 0.00398 0.00655 2.94395 D11 2.93687 -0.00024 0.00256 0.00441 0.00697 2.94384 D12 -0.19948 0.00017 0.00514 0.00839 0.01352 -0.18596 D13 3.11053 0.00031 0.00176 0.00466 0.00643 3.11696 D14 -0.06091 0.00036 0.00183 0.00856 0.01039 -0.05052 D15 -0.03649 -0.00012 -0.00090 0.00055 -0.00035 -0.03684 D16 3.07526 -0.00006 -0.00083 0.00445 0.00362 3.07887 D17 3.00435 0.00005 0.00083 0.01541 0.01625 3.02060 D18 -0.14005 0.00004 0.00081 0.01572 0.01652 -0.12352 D19 -0.10838 -0.00000 0.00076 0.01166 0.01242 -0.09596 D20 3.03040 -0.00001 0.00074 0.01196 0.01270 3.04310 D21 -3.13425 -0.00001 -0.00007 -0.00077 -0.00083 -3.13508 D22 0.00239 -0.00000 -0.00005 -0.00021 -0.00026 0.00213 D23 0.00998 -0.00000 -0.00004 -0.00105 -0.00109 0.00889 D24 -3.13656 0.00000 -0.00003 -0.00049 -0.00052 -3.13708 D25 3.13277 0.00001 0.00008 0.00096 0.00104 3.13381 D26 -0.02052 0.00001 0.00014 0.00195 0.00208 -0.01844 D27 -0.01160 0.00001 0.00005 0.00125 0.00131 -0.01029 D28 3.11830 0.00001 0.00011 0.00225 0.00235 3.12065 D29 -0.00257 -0.00000 0.00000 0.00029 0.00029 -0.00228 D30 3.13911 0.00000 -0.00000 0.00040 0.00040 3.13951 D31 -3.13918 -0.00000 -0.00001 -0.00027 -0.00028 -3.13946 D32 0.00251 0.00000 -0.00002 -0.00016 -0.00018 0.00233 D33 -0.00352 -0.00000 0.00002 0.00030 0.00032 -0.00320 D34 -3.13981 0.00000 -0.00001 -0.00011 -0.00012 -3.13994 D35 3.13798 -0.00001 0.00003 0.00018 0.00021 3.13820 D36 0.00169 -0.00000 -0.00000 -0.00023 -0.00023 0.00146 D37 0.00189 0.00001 -0.00001 -0.00009 -0.00010 0.00179 D38 -3.13287 0.00000 -0.00004 -0.00074 -0.00079 -3.13366 D39 3.13819 0.00000 0.00002 0.00032 0.00034 3.13853 D40 0.00343 -0.00000 -0.00001 -0.00033 -0.00034 0.00308 D41 0.00587 -0.00001 -0.00003 -0.00070 -0.00073 0.00513 D42 -3.12410 -0.00001 -0.00008 -0.00169 -0.00178 -3.12588 D43 3.14065 -0.00000 0.00000 -0.00006 -0.00005 3.14060 D44 0.01068 -0.00000 -0.00005 -0.00104 -0.00109 0.00959 D45 3.13307 0.00001 0.00009 0.00077 0.00086 3.13392 D46 -0.02028 0.00001 0.00015 0.00211 0.00225 -0.01803 D47 -0.01145 0.00001 0.00006 0.00119 0.00125 -0.01020 D48 3.11839 0.00001 0.00012 0.00253 0.00264 3.12104 D49 -3.13449 -0.00001 -0.00007 -0.00060 -0.00068 -3.13517 D50 0.00239 -0.00000 -0.00005 -0.00020 -0.00025 0.00214 D51 0.00987 -0.00000 -0.00005 -0.00100 -0.00105 0.00882 D52 -3.13643 -0.00000 -0.00002 -0.00060 -0.00062 -3.13705 D53 0.00581 -0.00001 -0.00003 -0.00072 -0.00075 0.00506 D54 3.14053 0.00000 0.00000 0.00020 0.00020 3.14073 D55 -3.12411 -0.00001 -0.00009 -0.00205 -0.00214 -3.12624 D56 0.01061 -0.00000 -0.00005 -0.00113 -0.00119 0.00942 D57 0.00180 0.00001 -0.00001 0.00002 0.00001 0.00181 D58 3.13806 0.00001 0.00002 0.00045 0.00047 3.13852 D59 -3.13288 -0.00000 -0.00005 -0.00090 -0.00095 -3.13383 D60 0.00337 -0.00000 -0.00002 -0.00047 -0.00049 0.00288 D61 -0.00340 -0.00000 0.00003 0.00017 0.00020 -0.00320 D62 3.13789 -0.00000 0.00002 0.00019 0.00022 3.13810 D63 -3.13965 -0.00000 -0.00000 -0.00026 -0.00027 -3.13991 D64 0.00164 -0.00000 -0.00001 -0.00024 -0.00024 0.00140 D65 -0.00259 0.00000 0.00000 0.00034 0.00034 -0.00225 D66 -3.13944 -0.00000 -0.00002 -0.00006 -0.00009 -3.13953 D67 3.13930 0.00000 0.00000 0.00032 0.00032 3.13963 D68 0.00246 -0.00000 -0.00002 -0.00009 -0.00011 0.00235 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.081731 0.001800 NO RMS Displacement 0.023453 0.001200 NO Predicted change in Energy=-9.734042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213646 -0.086190 0.137111 2 6 0 1.029483 0.012729 -0.388722 3 6 0 2.289224 -0.012913 0.338762 4 6 0 2.455212 0.085915 1.678290 5 6 0 3.715149 0.032556 2.419934 6 6 0 3.699417 0.302078 3.802331 7 6 0 4.867960 0.274105 4.560249 8 6 0 6.088051 -0.028036 3.954050 9 6 0 6.123409 -0.305031 2.583535 10 6 0 4.956263 -0.278656 1.827527 11 1 0 5.006582 -0.511622 0.767998 12 1 0 7.067600 -0.548756 2.103279 13 1 0 7.001888 -0.052578 4.541307 14 1 0 4.825211 0.488286 5.624957 15 1 0 2.752453 0.540365 4.281545 16 1 0 1.573235 0.245365 2.297968 17 6 0 -1.485847 -0.032754 -0.583250 18 6 0 -1.593072 0.277351 -1.954593 19 6 0 -2.831263 0.304027 -2.587494 20 6 0 -4.000702 0.028359 -1.871456 21 6 0 -3.915943 -0.272718 -0.511465 22 6 0 -2.675390 -0.300972 0.121714 23 1 0 -2.617097 -0.538351 1.181630 24 1 0 -4.816892 -0.485755 0.057931 25 1 0 -4.966204 0.053101 -2.369212 26 1 0 -2.887257 0.546752 -3.645555 27 1 0 -0.700390 0.508936 -2.528080 28 1 0 -0.309311 -0.245597 1.210778 29 1 0 1.130695 0.112690 -1.468120 30 1 0 3.173519 -0.112685 -0.288447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353386 0.000000 3 C 2.512049 1.454936 0.000000 4 C 3.086690 2.512090 1.353386 0.000000 5 C 4.545416 3.886095 2.523213 1.462985 0.000000 6 C 5.375561 4.977670 3.752889 2.471098 1.408514 7 C 6.746605 6.268535 4.955119 3.763304 2.443004 8 C 7.367753 6.667116 5.244198 4.288308 2.826278 9 C 6.796407 5.906214 4.452563 3.798418 2.437304 10 C 5.442656 4.518436 3.065964 2.531885 1.410022 11 H 5.275394 4.174956 2.795887 2.774017 2.166292 12 H 7.556211 6.556233 5.121867 4.675206 3.417181 13 H 8.453520 7.744615 6.314440 5.374785 3.912816 14 H 7.472386 7.127274 5.884410 4.621145 3.422295 15 H 5.134846 5.005838 4.008270 2.659288 2.156444 16 H 2.823504 2.751016 2.101864 1.089636 2.155912 17 C 1.462966 2.523251 3.886086 4.545392 6.006141 18 C 2.531838 3.065905 4.518402 5.442709 6.882849 19 C 3.798377 4.452507 5.906168 6.796419 8.246426 20 C 4.288270 5.244188 6.667079 7.367688 8.828952 21 C 3.763303 4.955178 6.268531 6.746499 8.180455 22 C 2.471145 3.753005 4.977699 5.375471 6.799415 23 H 2.659332 4.008396 5.005846 5.134656 6.477396 24 H 4.621233 5.884564 7.127365 7.472340 8.868113 25 H 5.374743 6.314447 7.744593 8.453447 9.914748 26 H 4.675187 5.121816 6.556216 7.556300 8.980329 27 H 2.773866 2.795628 4.174794 5.275444 6.648816 28 H 1.089644 2.101786 2.750807 2.823305 4.211378 29 H 2.103228 1.088731 2.150067 3.413935 4.669345 30 H 3.413896 2.150040 1.088726 2.103203 2.765824 6 7 8 9 10 6 C 0.000000 7 C 1.393095 0.000000 8 C 2.416105 1.395488 0.000000 9 C 2.780249 2.412250 1.398673 0.000000 10 C 2.411797 2.789464 2.421952 1.390854 0.000000 11 H 3.402641 3.875274 3.399170 2.141532 1.086006 12 H 3.867215 3.398855 2.157780 1.086988 2.146331 13 H 3.402672 2.158872 1.086541 2.160631 3.405920 14 H 2.150361 1.086879 2.157148 3.400723 3.876319 15 H 1.087735 2.150335 3.399492 3.867981 3.398496 16 H 2.605183 3.996743 4.816733 4.592229 3.455545 17 C 6.799441 8.180501 8.828988 8.246420 6.882811 18 C 7.820053 9.175408 9.695616 8.970945 7.583361 19 C 9.136721 10.505673 11.065994 10.358410 8.970925 20 C 9.568627 10.958120 11.650005 11.065972 9.695564 21 C 8.771142 10.157670 10.958129 10.505649 9.175345 22 C 7.385715 8.771172 9.568657 9.136710 7.820002 23 H 6.890047 8.252347 9.150209 8.855294 7.605288 24 H 9.336420 10.707223 11.589091 11.229494 9.934230 25 H 10.641566 12.032334 12.735257 12.150617 10.778591 26 H 9.945610 11.293934 11.774571 10.987229 9.599830 27 H 7.712016 9.016988 9.401557 8.564776 7.182572 28 H 4.804789 6.188149 6.964130 6.577833 5.301674 29 H 5.866162 7.094677 7.348136 6.443415 5.064525 30 H 4.145246 5.150785 5.147858 4.121545 2.771835 11 12 13 14 15 11 H 0.000000 12 H 2.456044 0.000000 13 H 4.292998 2.488873 0.000000 14 H 4.962133 4.301858 2.490935 0.000000 15 H 4.304972 4.954949 4.298459 2.470586 0.000000 16 H 3.834280 5.554869 5.881463 4.658671 2.326405 17 C 6.648820 8.980264 9.914792 8.868076 6.477490 18 C 7.182646 9.599793 10.778632 9.934205 7.605405 19 C 8.564837 10.987179 12.150631 11.229422 8.855363 20 C 9.401567 11.774502 12.735268 11.588981 9.150228 21 C 9.016959 11.293861 12.032373 10.707127 8.252367 22 C 7.711988 9.945545 10.641627 9.336361 6.890104 23 H 7.634938 9.728458 10.200405 8.728407 6.293264 24 H 9.849137 12.059377 12.647998 11.176345 8.728506 25 H 10.469835 12.852153 13.820335 12.647843 10.200376 26 H 9.105619 11.547658 12.852202 12.059352 9.728581 27 H 6.668972 9.105486 10.469795 9.849097 7.635057 28 H 5.340930 7.436886 8.036374 6.810791 4.407011 29 H 4.518018 6.959831 8.403061 8.006389 5.989295 30 H 2.152985 4.590684 6.163322 6.169085 4.635580 16 17 18 19 20 16 H 0.000000 17 C 4.211502 0.000000 18 C 5.301961 1.410051 0.000000 19 C 6.578054 2.437327 1.390825 0.000000 20 C 6.964191 2.826253 2.421898 1.398674 0.000000 21 C 6.188085 2.442970 2.789430 2.412273 1.395495 22 C 4.804726 1.408520 2.411829 2.780311 2.416120 23 H 4.406734 2.156421 3.398512 3.868044 3.399537 24 H 6.810729 3.422307 3.876286 3.400698 2.157084 25 H 8.036404 3.912789 3.405909 2.160690 1.086539 26 H 7.437223 3.417235 2.146356 1.086989 2.157758 27 H 5.341308 2.166272 1.086002 2.141527 3.399142 28 H 2.228678 2.155939 3.455588 4.592298 4.816802 29 H 3.794319 2.765942 2.771764 4.121495 5.147914 30 H 3.062458 4.669367 5.064441 6.443344 7.348147 21 22 23 24 25 21 C 0.000000 22 C 1.393084 0.000000 23 H 2.150380 1.087736 0.000000 24 H 1.086879 2.150405 2.470741 0.000000 25 H 2.158803 3.402632 4.298441 2.490720 0.000000 26 H 3.398860 3.867278 4.955013 4.301787 2.488929 27 H 3.875241 3.402643 4.304941 4.962101 4.293040 28 H 3.996830 2.605275 2.326463 4.658864 5.881514 29 H 5.150949 4.145476 4.635835 6.169339 6.163415 30 H 7.094774 5.866296 5.989453 8.006612 8.403104 26 27 28 29 30 26 H 0.000000 27 H 2.456129 0.000000 28 H 5.554961 3.834230 0.000000 29 H 4.590596 2.152533 3.062430 0.000000 30 H 6.959744 4.517692 3.794133 2.369716 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3413181 0.1526861 0.1442078 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5607140985 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000217 0.000450 -0.000395 Rot= 1.000000 -0.000048 -0.000002 0.000052 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111155341 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041265 -0.000550865 -0.000016197 2 6 -0.000013906 0.001074041 0.000068277 3 6 -0.000059411 -0.001072909 0.000040276 4 6 0.000019731 0.000552680 -0.000047249 5 6 0.000006377 0.000006293 0.000008670 6 6 0.000008474 0.000004635 0.000014748 7 6 -0.000017071 0.000005903 -0.000003033 8 6 0.000005205 -0.000000202 -0.000015882 9 6 -0.000006693 -0.000008665 0.000006102 10 6 0.000013031 -0.000008887 -0.000009538 11 1 -0.000016594 0.000015481 -0.000009117 12 1 0.000003843 0.000003771 0.000001776 13 1 -0.000001636 0.000000861 0.000000440 14 1 0.000003311 -0.000002434 0.000001473 15 1 -0.000005637 -0.000002003 -0.000003173 16 1 -0.000012253 -0.000049011 -0.000003198 17 6 -0.000016201 0.000000565 -0.000026492 18 6 0.000023851 -0.000003594 0.000000915 19 6 -0.000021878 -0.000000162 0.000002559 20 6 0.000005129 0.000004261 0.000007850 21 6 -0.000002367 -0.000001202 0.000000533 22 6 0.000000381 -0.000005041 0.000000897 23 1 -0.000001793 -0.000000356 0.000003384 24 1 0.000003228 -0.000003164 0.000006139 25 1 0.000004659 0.000000321 -0.000009513 26 1 0.000003254 0.000000868 -0.000001302 27 1 0.000012359 -0.000006655 0.000006651 28 1 -0.000000078 0.000046505 0.000002464 29 1 -0.000015240 0.000044826 -0.000027172 30 1 0.000036661 -0.000045861 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074041 RMS 0.000180870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495793 RMS 0.000060262 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 30 out of 31 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= -1.09D-05 DEPred=-9.73D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.2105D+00 1.4441D-01 Trust test= 1.12D+00 RLast= 4.81D-02 DXMaxT set to 7.20D-01 ITU= 1 1 0 Eigenvalues --- 0.00185 0.00199 0.01350 0.01578 0.01641 Eigenvalues --- 0.01753 0.01757 0.01762 0.01763 0.01921 Eigenvalues --- 0.02031 0.02091 0.02157 0.02209 0.02225 Eigenvalues --- 0.02394 0.02430 0.02511 0.02523 0.02613 Eigenvalues --- 0.02656 0.02695 0.02706 0.02793 0.02844 Eigenvalues --- 0.03181 0.11477 0.12013 0.12162 0.13168 Eigenvalues --- 0.13992 0.14385 0.14456 0.14969 0.15602 Eigenvalues --- 0.15796 0.15958 0.15996 0.16016 0.16046 Eigenvalues --- 0.17036 0.19463 0.20378 0.21111 0.21661 Eigenvalues --- 0.21924 0.22131 0.22189 0.22430 0.23089 Eigenvalues --- 0.23915 0.25383 0.32142 0.32631 0.32994 Eigenvalues --- 0.33882 0.34478 0.34787 0.34799 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34875 0.34894 0.35068 0.35273 0.36079 Eigenvalues --- 0.37784 0.38356 0.38518 0.40262 0.40808 Eigenvalues --- 0.41926 0.42291 0.43166 0.44195 0.47462 Eigenvalues --- 0.49434 0.60540 0.641571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.24463536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27387 -0.27387 Iteration 1 RMS(Cart)= 0.00656123 RMS(Int)= 0.00001196 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 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 2.55753 -0.00002 -0.00006 -0.00000 -0.00006 2.55747 R2 2.76461 -0.00001 0.00007 -0.00003 0.00004 2.76465 R3 2.05913 -0.00000 0.00001 -0.00003 -0.00002 2.05911 R4 2.74943 -0.00002 0.00013 -0.00010 0.00003 2.74946 R5 2.05740 0.00003 -0.00006 0.00013 0.00007 2.05748 R6 2.55753 -0.00002 -0.00007 0.00002 -0.00005 2.55748 R7 2.05739 0.00003 -0.00006 0.00013 0.00007 2.05747 R8 2.76464 -0.00001 0.00006 -0.00005 0.00001 2.76465 R9 2.05911 0.00000 0.00002 -0.00003 -0.00002 2.05910 R10 2.66171 0.00000 -0.00001 -0.00001 -0.00001 2.66170 R11 2.66456 -0.00000 -0.00001 0.00002 0.00002 2.66457 R12 2.63257 -0.00001 0.00003 -0.00003 -0.00001 2.63256 R13 2.05552 0.00000 -0.00000 0.00001 0.00001 2.05553 R14 2.63709 0.00001 -0.00002 0.00001 -0.00000 2.63709 R15 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05390 R16 2.64311 -0.00000 0.00002 -0.00001 0.00000 2.64311 R17 2.05326 -0.00000 0.00000 -0.00001 -0.00000 2.05326 R18 2.62833 -0.00001 0.00001 -0.00004 -0.00003 2.62830 R19 2.05411 0.00000 -0.00000 0.00001 0.00001 2.05412 R20 2.05225 0.00000 -0.00000 0.00000 -0.00000 2.05225 R21 2.66461 -0.00002 0.00000 -0.00000 0.00000 2.66461 R22 2.66172 -0.00000 -0.00002 -0.00000 -0.00002 2.66170 R23 2.62828 0.00001 0.00000 -0.00001 -0.00001 2.62827 R24 2.05225 0.00001 -0.00001 0.00000 -0.00000 2.05224 R25 2.64311 -0.00000 0.00000 0.00000 0.00001 2.64312 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R27 2.63710 0.00001 -0.00001 0.00000 -0.00001 2.63709 R28 2.05326 0.00000 0.00000 -0.00000 0.00000 2.05326 R29 2.63255 -0.00000 0.00001 -0.00000 0.00001 2.63256 R30 2.05390 0.00000 -0.00000 0.00001 0.00000 2.05391 R31 2.05552 0.00000 -0.00000 0.00001 0.00001 2.05553 A1 2.22028 -0.00006 0.00024 -0.00019 0.00005 2.22033 A2 2.06482 0.00003 -0.00024 0.00030 0.00006 2.06488 A3 1.99783 0.00003 0.00003 -0.00010 -0.00008 1.99775 A4 2.21398 -0.00003 -0.00076 0.00073 -0.00002 2.21395 A5 2.06838 -0.00001 0.00039 -0.00036 0.00002 2.06840 A6 2.00078 0.00003 0.00036 -0.00036 -0.00000 2.00077 A7 2.21404 -0.00003 -0.00071 0.00064 -0.00006 2.21398 A8 2.00074 0.00004 0.00032 -0.00025 0.00007 2.00081 A9 2.06834 -0.00000 0.00038 -0.00038 -0.00000 2.06834 A10 2.22020 -0.00004 0.00027 -0.00023 0.00003 2.22023 A11 2.06496 0.00001 -0.00022 0.00025 0.00002 2.06498 A12 1.99778 0.00003 -0.00002 -0.00001 -0.00003 1.99775 A13 2.07252 0.00003 -0.00010 0.00005 -0.00004 2.07248 A14 2.15689 -0.00004 0.00013 -0.00009 0.00003 2.15692 A15 2.05377 0.00002 -0.00003 0.00004 0.00001 2.05378 A16 2.11853 -0.00001 0.00004 -0.00004 -0.00000 2.11853 A17 2.07606 0.00000 -0.00002 0.00001 -0.00002 2.07604 A18 2.08859 0.00001 -0.00001 0.00003 0.00002 2.08861 A19 2.09600 -0.00000 -0.00001 0.00000 -0.00000 2.09600 A20 2.08979 0.00000 0.00001 -0.00000 0.00001 2.08979 A21 2.09739 -0.00000 0.00000 -0.00000 -0.00000 2.09739 A22 2.08361 0.00001 -0.00002 0.00003 0.00001 2.08362 A23 2.10069 -0.00001 0.00001 -0.00001 0.00000 2.10070 A24 2.09887 -0.00000 0.00001 -0.00002 -0.00001 2.09886 A25 2.10324 -0.00001 0.00002 -0.00002 0.00000 2.10325 A26 2.09358 -0.00000 -0.00000 -0.00001 -0.00001 2.09356 A27 2.08635 0.00001 -0.00002 0.00003 0.00001 2.08636 A28 2.11116 -0.00001 0.00000 -0.00001 -0.00000 2.11116 A29 2.09212 -0.00002 0.00009 -0.00009 -0.00000 2.09212 A30 2.07986 0.00002 -0.00009 0.00010 0.00001 2.07987 A31 2.15681 -0.00004 0.00007 -0.00001 0.00007 2.15687 A32 2.07260 0.00002 -0.00007 -0.00002 -0.00008 2.07252 A33 2.05377 0.00002 -0.00001 0.00002 0.00002 2.05379 A34 2.11120 -0.00001 0.00000 -0.00002 -0.00002 2.11118 A35 2.09205 -0.00001 0.00004 -0.00002 0.00002 2.09207 A36 2.07989 0.00002 -0.00004 0.00004 -0.00000 2.07989 A37 2.10320 -0.00000 -0.00000 0.00001 0.00001 2.10321 A38 2.08643 -0.00000 0.00000 -0.00002 -0.00002 2.08641 A39 2.09354 0.00000 0.00000 0.00001 0.00001 2.09355 A40 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A41 2.09896 -0.00001 0.00001 -0.00006 -0.00005 2.09892 A42 2.10057 0.00001 -0.00001 0.00006 0.00005 2.10062 A43 2.09603 -0.00001 -0.00000 -0.00001 -0.00001 2.09602 A44 2.09728 0.00001 -0.00002 0.00005 0.00004 2.09732 A45 2.08988 -0.00000 0.00002 -0.00005 -0.00003 2.08985 A46 2.11849 -0.00001 0.00001 -0.00001 0.00000 2.11849 A47 2.07601 0.00001 -0.00002 0.00003 0.00001 2.07602 A48 2.08868 0.00000 0.00001 -0.00002 -0.00001 2.08866 D1 3.11687 0.00014 0.00181 -0.00061 0.00120 3.11806 D2 -0.03681 -0.00010 -0.00017 0.00116 0.00099 -0.03582 D3 -0.05039 0.00016 0.00291 -0.00045 0.00246 -0.04793 D4 3.07911 -0.00008 0.00093 0.00132 0.00225 3.08137 D5 -0.12236 0.00002 0.00439 0.00075 0.00513 -0.11723 D6 3.02178 0.00001 0.00428 0.00063 0.00491 3.02670 D7 3.04406 -0.00000 0.00333 0.00058 0.00391 3.04797 D8 -0.09498 -0.00000 0.00322 0.00047 0.00369 -0.09129 D9 -0.20944 -0.00050 -0.00000 0.00000 -0.00000 -0.20944 D10 2.94395 -0.00026 0.00179 -0.00163 0.00016 2.94411 D11 2.94384 -0.00026 0.00191 -0.00171 0.00020 2.94404 D12 -0.18596 -0.00002 0.00370 -0.00335 0.00036 -0.18560 D13 3.11696 0.00015 0.00176 -0.00046 0.00130 3.11825 D14 -0.05052 0.00017 0.00285 -0.00025 0.00260 -0.04792 D15 -0.03684 -0.00010 -0.00010 0.00123 0.00113 -0.03571 D16 3.07887 -0.00008 0.00099 0.00145 0.00244 3.08131 D17 3.02060 0.00001 0.00445 0.00072 0.00517 3.02577 D18 -0.12352 0.00002 0.00452 0.00090 0.00542 -0.11810 D19 -0.09596 -0.00000 0.00340 0.00051 0.00391 -0.09205 D20 3.04310 -0.00000 0.00348 0.00068 0.00416 3.04726 D21 -3.13508 0.00000 -0.00023 0.00005 -0.00018 -3.13526 D22 0.00213 0.00000 -0.00007 0.00010 0.00003 0.00216 D23 0.00889 -0.00000 -0.00030 -0.00012 -0.00042 0.00847 D24 -3.13708 -0.00000 -0.00014 -0.00007 -0.00021 -3.13729 D25 3.13381 -0.00000 0.00028 -0.00005 0.00023 3.13404 D26 -0.01844 0.00001 0.00057 0.00027 0.00084 -0.01760 D27 -0.01029 0.00000 0.00036 0.00012 0.00048 -0.00981 D28 3.12065 0.00001 0.00064 0.00044 0.00109 3.12174 D29 -0.00228 -0.00000 0.00008 0.00004 0.00012 -0.00216 D30 3.13951 0.00000 0.00011 0.00002 0.00013 3.13964 D31 -3.13946 -0.00000 -0.00008 -0.00002 -0.00009 -3.13955 D32 0.00233 -0.00000 -0.00005 -0.00003 -0.00008 0.00225 D33 -0.00320 0.00000 0.00009 0.00005 0.00013 -0.00307 D34 -3.13994 -0.00000 -0.00003 -0.00005 -0.00009 -3.14002 D35 3.13820 -0.00000 0.00006 0.00006 0.00012 3.13832 D36 0.00146 -0.00000 -0.00006 -0.00004 -0.00010 0.00136 D37 0.00179 0.00000 -0.00003 -0.00004 -0.00007 0.00171 D38 -3.13366 -0.00000 -0.00022 -0.00021 -0.00043 -3.13409 D39 3.13853 0.00000 0.00009 0.00006 0.00015 3.13868 D40 0.00308 -0.00000 -0.00009 -0.00011 -0.00021 0.00287 D41 0.00513 -0.00000 -0.00020 -0.00004 -0.00024 0.00489 D42 -3.12588 -0.00001 -0.00049 -0.00036 -0.00085 -3.12673 D43 3.14060 0.00000 -0.00001 0.00013 0.00011 3.14071 D44 0.00959 -0.00000 -0.00030 -0.00019 -0.00049 0.00910 D45 3.13392 0.00000 0.00023 0.00004 0.00027 3.13420 D46 -0.01803 0.00000 0.00062 0.00008 0.00070 -0.01733 D47 -0.01020 0.00000 0.00034 0.00015 0.00049 -0.00971 D48 3.12104 0.00000 0.00072 0.00019 0.00091 3.12195 D49 -3.13517 -0.00000 -0.00019 -0.00005 -0.00024 -3.13541 D50 0.00214 0.00000 -0.00007 0.00007 -0.00000 0.00213 D51 0.00882 -0.00000 -0.00029 -0.00016 -0.00044 0.00838 D52 -3.13705 -0.00000 -0.00017 -0.00004 -0.00021 -3.13726 D53 0.00506 -0.00000 -0.00021 -0.00001 -0.00022 0.00485 D54 3.14073 -0.00000 0.00006 -0.00004 0.00002 3.14075 D55 -3.12624 -0.00000 -0.00059 -0.00005 -0.00064 -3.12688 D56 0.00942 -0.00000 -0.00032 -0.00008 -0.00040 0.00902 D57 0.00181 -0.00000 0.00000 -0.00013 -0.00012 0.00169 D58 3.13852 0.00000 0.00013 -0.00000 0.00012 3.13865 D59 -3.13383 -0.00000 -0.00026 -0.00010 -0.00036 -3.13419 D60 0.00288 0.00000 -0.00013 0.00002 -0.00011 0.00277 D61 -0.00320 0.00000 0.00005 0.00012 0.00017 -0.00303 D62 3.13810 0.00000 0.00006 0.00011 0.00017 3.13827 D63 -3.13991 -0.00000 -0.00007 -0.00000 -0.00008 -3.13999 D64 0.00140 -0.00000 -0.00007 -0.00001 -0.00008 0.00132 D65 -0.00225 0.00000 0.00009 0.00002 0.00012 -0.00213 D66 -3.13953 -0.00000 -0.00002 -0.00009 -0.00012 -3.13965 D67 3.13963 0.00000 0.00009 0.00004 0.00012 3.13975 D68 0.00235 -0.00000 -0.00003 -0.00008 -0.00011 0.00223 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.024828 0.001800 NO RMS Displacement 0.006561 0.001200 NO Predicted change in Energy=-4.126744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213601 -0.085368 0.137042 2 6 0 1.029544 0.012925 -0.388793 3 6 0 2.289285 -0.013586 0.338691 4 6 0 2.455242 0.084903 1.678220 5 6 0 3.715223 0.032187 2.419850 6 6 0 3.698288 0.295040 3.803511 7 6 0 4.866718 0.267131 4.561596 8 6 0 6.087927 -0.028112 3.954253 9 6 0 6.124553 -0.298137 2.582381 10 6 0 4.957547 -0.271760 1.826187 11 1 0 5.009015 -0.498483 0.765360 12 1 0 7.069717 -0.536075 2.101131 13 1 0 7.001703 -0.052499 4.541609 14 1 0 4.823011 0.475956 5.627330 15 1 0 2.750412 0.527843 4.283628 16 1 0 1.573049 0.242281 2.298104 17 6 0 -1.485803 -0.032452 -0.583397 18 6 0 -1.592547 0.270543 -1.956367 19 6 0 -2.830853 0.297369 -2.589026 20 6 0 -4.000841 0.028703 -1.871218 21 6 0 -3.916499 -0.265659 -0.509736 22 6 0 -2.675832 -0.294013 0.123226 23 1 0 -2.617883 -0.526031 1.184352 24 1 0 -4.817832 -0.473370 0.061023 25 1 0 -4.966388 0.053441 -2.368887 26 1 0 -2.886458 0.534514 -3.648374 27 1 0 -0.699349 0.496060 -2.531461 28 1 0 -0.309433 -0.242581 1.211007 29 1 0 1.130822 0.112835 -1.468227 30 1 0 3.173604 -0.113602 -0.288513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353356 0.000000 3 C 2.512021 1.454951 0.000000 4 C 3.086575 2.512039 1.353358 0.000000 5 C 4.545403 3.886093 2.523215 1.462992 0.000000 6 C 5.374996 4.977670 3.753068 2.471070 1.408509 7 C 6.746153 6.268563 4.955289 3.763281 2.442994 8 C 7.367743 6.667157 5.244252 4.288298 2.826261 9 C 6.796848 5.906247 4.452459 3.798430 2.437294 10 C 5.443227 4.518450 3.065766 2.531923 1.410031 11 H 5.276473 4.174902 2.795373 2.774060 2.166297 12 H 7.556950 6.556280 5.121691 4.675237 3.417181 13 H 8.453514 7.744664 6.314500 5.374772 3.912797 14 H 7.471667 7.127309 5.884651 4.621118 3.422288 15 H 5.133768 5.005801 4.008529 2.659224 2.156433 16 H 2.823059 2.750894 2.101847 1.089628 2.155892 17 C 1.462987 2.523272 3.886115 4.545385 6.006192 18 C 2.531902 3.065782 4.518478 5.443279 6.883351 19 C 3.798413 4.452482 5.906271 6.796862 8.246834 20 C 4.288275 5.244292 6.667171 7.367678 8.828982 21 C 3.763281 4.955359 6.268582 6.746046 8.180121 22 C 2.471095 3.753157 4.977695 5.374896 6.799006 23 H 2.659251 4.008614 5.005801 5.133590 6.476596 24 H 4.621176 5.884778 7.127384 7.471586 8.867507 25 H 5.374750 6.314556 7.744692 8.453441 9.914778 26 H 4.675231 5.121717 6.556326 7.557017 8.980972 27 H 2.773971 2.795267 4.174859 5.276543 6.649745 28 H 1.089633 2.101786 2.750765 2.822935 4.211254 29 H 2.103246 1.088769 2.150110 3.413942 4.669345 30 H 3.413949 2.150130 1.088765 2.103208 2.765833 6 7 8 9 10 6 C 0.000000 7 C 1.393091 0.000000 8 C 2.416097 1.395487 0.000000 9 C 2.780248 2.412254 1.398674 0.000000 10 C 2.411806 2.789465 2.421939 1.390837 0.000000 11 H 3.402653 3.875284 3.399167 2.141524 1.086005 12 H 3.867219 3.398857 2.157776 1.086991 2.146326 13 H 3.402664 2.158870 1.086539 2.160626 3.405901 14 H 2.150360 1.086880 2.157147 3.400728 3.876322 15 H 1.087740 2.150346 3.399497 3.867985 3.398503 16 H 2.604933 3.996532 4.816644 4.592282 3.455687 17 C 6.799045 8.180174 8.829025 8.246833 6.883323 18 C 7.821108 9.176381 9.696098 8.970912 7.583241 19 C 9.137517 10.506423 11.066394 10.358445 8.970908 20 C 9.568180 10.957716 11.650003 11.066389 9.696071 21 C 8.769463 10.156141 10.957745 10.506425 9.176343 22 C 7.383826 8.769497 9.568226 9.137518 7.821065 23 H 6.886811 8.249494 9.149394 8.856445 7.606823 24 H 9.333861 10.704859 11.588402 11.230482 9.935516 25 H 10.641122 12.031926 12.735252 12.151034 10.779095 26 H 9.947201 11.295434 11.775231 10.986989 9.599443 27 H 7.714369 9.019145 9.402466 8.564331 7.181860 28 H 4.803326 6.186986 6.964023 6.578749 5.302866 29 H 5.866541 7.095034 7.348201 6.443110 5.064080 30 H 4.145714 5.151228 5.147975 4.121187 2.771177 11 12 13 14 15 11 H 0.000000 12 H 2.456051 0.000000 13 H 4.292989 2.488856 0.000000 14 H 4.962145 4.301857 2.490934 0.000000 15 H 4.304979 4.954957 4.298467 2.470606 0.000000 16 H 3.834567 5.554997 5.881368 4.658391 2.325948 17 C 6.649737 8.980938 9.914830 8.867511 6.476680 18 C 7.181910 9.599414 10.779109 9.935495 7.606907 19 C 8.564393 10.986969 12.151029 11.230407 8.856467 20 C 9.402499 11.775218 12.735262 11.588297 9.149354 21 C 9.019140 11.295428 12.031985 10.704794 8.249467 22 C 7.714339 9.947182 10.641199 9.333845 6.886837 23 H 7.638449 9.730888 10.199600 8.724159 6.287667 24 H 9.852089 12.061500 12.647299 11.172773 8.724170 25 H 10.470759 12.852875 13.820325 12.647148 10.199511 26 H 9.104209 11.546791 12.852864 12.061427 9.730930 27 H 6.666601 9.104098 10.470694 9.852042 7.638540 28 H 5.343219 7.438435 8.036277 6.808979 4.404226 29 H 4.516969 6.959301 8.403137 8.006938 5.989920 30 H 2.151167 4.590052 6.163453 6.169710 4.636271 16 17 18 19 20 16 H 0.000000 17 C 4.211307 0.000000 18 C 5.303049 1.410052 0.000000 19 C 6.578862 2.437311 1.390819 0.000000 20 C 6.963987 2.826240 2.421903 1.398678 0.000000 21 C 6.186850 2.442968 2.789445 2.412275 1.395491 22 C 4.803197 1.408510 2.411833 2.780301 2.416113 23 H 4.403937 2.156424 3.398523 3.868039 3.399531 24 H 6.808821 3.422294 3.876303 3.400717 2.157105 25 H 8.036212 3.912777 3.405893 2.160664 1.086540 26 H 7.438629 3.417216 2.146339 1.086990 2.157771 27 H 5.343491 2.166284 1.085999 2.141519 3.399146 28 H 2.227243 2.155896 3.455711 4.592315 4.816658 29 H 3.794414 2.766001 2.771262 4.121300 5.148149 30 H 3.062518 4.669434 5.064139 6.443195 7.348324 21 22 23 24 25 21 C 0.000000 22 C 1.393090 0.000000 23 H 2.150380 1.087740 0.000000 24 H 1.086881 2.150395 2.470711 0.000000 25 H 2.158827 3.402646 4.298461 2.490795 0.000000 26 H 3.398868 3.867271 4.955010 4.301820 2.488900 27 H 3.875260 3.402656 4.304963 4.962123 4.293013 28 H 3.996550 2.604948 2.325940 4.658474 5.881369 29 H 5.151448 4.145946 4.636498 6.169985 6.163658 30 H 7.095183 5.866684 5.990054 8.007162 8.403293 26 27 28 29 30 26 H 0.000000 27 H 2.456098 0.000000 28 H 5.555044 3.834539 0.000000 29 H 4.590140 2.151012 3.062508 0.000000 30 H 6.959387 4.516887 3.794304 2.369801 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3413309 0.1527076 0.1441866 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5634733149 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000004 0.000045 -0.000009 Rot= 1.000000 -0.000003 0.000000 0.000011 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111155798 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007399 -0.000473669 -0.000033189 2 6 0.000006096 0.000987755 0.000038931 3 6 -0.000047206 -0.000990770 0.000023442 4 6 0.000042972 0.000473963 -0.000031553 5 6 -0.000004047 -0.000003293 0.000000932 6 6 0.000003087 0.000001351 0.000010256 7 6 -0.000007646 0.000001662 0.000000591 8 6 0.000002642 -0.000000556 -0.000005765 9 6 -0.000001744 -0.000001660 0.000000105 10 6 0.000006652 -0.000001768 -0.000003632 11 1 -0.000005059 0.000004464 -0.000001292 12 1 0.000001278 0.000001578 0.000002039 13 1 -0.000001086 0.000000590 0.000001515 14 1 0.000003553 -0.000000968 0.000000454 15 1 -0.000001793 -0.000001239 -0.000003107 16 1 -0.000002740 0.000001783 -0.000000940 17 6 0.000005345 0.000005140 -0.000011062 18 6 0.000011609 -0.000001631 0.000003931 19 6 -0.000009518 -0.000000707 0.000002135 20 6 0.000000351 0.000000382 0.000004763 21 6 -0.000001234 0.000001115 0.000001022 22 6 -0.000008105 -0.000000742 -0.000000818 23 1 -0.000000587 -0.000001570 -0.000000246 24 1 0.000002127 -0.000002525 0.000002212 25 1 0.000002509 -0.000000132 -0.000004715 26 1 0.000000764 0.000000486 -0.000000210 27 1 0.000004180 -0.000001844 0.000001479 28 1 -0.000001855 -0.000000489 -0.000002261 29 1 -0.000006437 0.000006672 0.000003980 30 1 -0.000001508 -0.000003374 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990770 RMS 0.000163834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475384 RMS 0.000056069 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 30 out of 31 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= -4.57D-07 DEPred=-4.13D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.43D-02 DXMaxT set to 7.20D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00162 0.00196 0.01359 0.01576 0.01641 Eigenvalues --- 0.01751 0.01757 0.01762 0.01763 0.01921 Eigenvalues --- 0.02032 0.02089 0.02156 0.02223 0.02240 Eigenvalues --- 0.02398 0.02427 0.02512 0.02551 0.02612 Eigenvalues --- 0.02656 0.02693 0.02706 0.02791 0.02844 Eigenvalues --- 0.03182 0.11466 0.12012 0.12161 0.13169 Eigenvalues --- 0.13958 0.14358 0.14457 0.14968 0.15586 Eigenvalues --- 0.15787 0.15956 0.15997 0.16014 0.16048 Eigenvalues --- 0.17053 0.19450 0.20573 0.21398 0.21687 Eigenvalues --- 0.21930 0.22138 0.22181 0.22443 0.23093 Eigenvalues --- 0.23914 0.25264 0.32146 0.32594 0.32880 Eigenvalues --- 0.33863 0.34551 0.34787 0.34798 0.34807 Eigenvalues --- 0.34814 0.34816 0.34822 0.34831 0.34850 Eigenvalues --- 0.34874 0.34902 0.35110 0.35273 0.36059 Eigenvalues --- 0.37866 0.38362 0.38521 0.40265 0.40775 Eigenvalues --- 0.41924 0.42264 0.43160 0.44181 0.47450 Eigenvalues --- 0.49439 0.60753 0.641581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.34752412D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26358 -0.27140 0.00781 Iteration 1 RMS(Cart)= 0.00143311 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000003 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 2.55747 0.00001 -0.00001 0.00003 0.00002 2.55749 R2 2.76465 -0.00001 0.00001 -0.00001 -0.00000 2.76464 R3 2.05911 -0.00000 -0.00001 -0.00000 -0.00001 2.05910 R4 2.74946 -0.00000 0.00000 -0.00003 -0.00002 2.74944 R5 2.05748 -0.00000 0.00002 -0.00003 -0.00001 2.05746 R6 2.55748 0.00001 -0.00001 0.00003 0.00001 2.55749 R7 2.05747 -0.00000 0.00002 -0.00003 -0.00001 2.05746 R8 2.76465 -0.00000 0.00000 -0.00001 -0.00001 2.76464 R9 2.05910 0.00000 -0.00000 0.00001 0.00000 2.05910 R10 2.66170 0.00000 -0.00000 0.00002 0.00001 2.66171 R11 2.66457 0.00000 0.00000 0.00001 0.00001 2.66458 R12 2.63256 -0.00000 -0.00000 -0.00000 -0.00000 2.63256 R13 2.05553 -0.00000 0.00000 -0.00000 0.00000 2.05553 R14 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R15 2.05390 0.00000 0.00000 -0.00000 0.00000 2.05390 R16 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R17 2.05326 -0.00000 -0.00000 0.00000 -0.00000 2.05326 R18 2.62830 -0.00000 -0.00001 0.00000 -0.00001 2.62829 R19 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05225 0.00000 -0.00000 -0.00000 -0.00000 2.05225 R21 2.66461 -0.00001 0.00000 -0.00001 -0.00001 2.66460 R22 2.66170 0.00001 -0.00000 0.00002 0.00001 2.66171 R23 2.62827 0.00001 -0.00000 0.00001 0.00001 2.62828 R24 2.05224 0.00000 -0.00000 0.00000 0.00000 2.05224 R25 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 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 2.63256 -0.00000 0.00000 -0.00001 -0.00001 2.63255 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 2.22033 -0.00002 0.00001 -0.00006 -0.00005 2.22028 A2 2.06488 0.00001 0.00002 0.00002 0.00004 2.06492 A3 1.99775 0.00001 -0.00002 0.00003 0.00001 1.99776 A4 2.21395 0.00001 0.00002 0.00001 0.00003 2.21398 A5 2.06840 -0.00001 -0.00000 -0.00003 -0.00004 2.06836 A6 2.00077 0.00000 -0.00001 0.00002 0.00001 2.00079 A7 2.21398 0.00000 0.00000 -0.00001 -0.00000 2.21397 A8 2.00081 -0.00000 0.00001 -0.00003 -0.00002 2.00079 A9 2.06834 -0.00000 -0.00001 0.00004 0.00003 2.06836 A10 2.22023 -0.00000 0.00000 0.00007 0.00007 2.22030 A11 2.06498 -0.00000 0.00001 -0.00006 -0.00005 2.06493 A12 1.99775 0.00000 -0.00001 -0.00001 -0.00002 1.99773 A13 2.07248 0.00000 -0.00001 -0.00001 -0.00002 2.07246 A14 2.15692 -0.00001 0.00001 0.00001 0.00002 2.15694 A15 2.05378 0.00000 0.00000 -0.00000 0.00000 2.05378 A16 2.11853 -0.00000 -0.00000 0.00000 -0.00000 2.11853 A17 2.07604 -0.00000 -0.00000 -0.00002 -0.00003 2.07601 A18 2.08861 0.00001 0.00001 0.00002 0.00003 2.08864 A19 2.09600 -0.00000 -0.00000 -0.00000 -0.00001 2.09599 A20 2.08979 0.00000 0.00000 0.00003 0.00003 2.08982 A21 2.09739 -0.00000 -0.00000 -0.00002 -0.00002 2.09737 A22 2.08362 0.00000 0.00000 0.00001 0.00001 2.08363 A23 2.10070 -0.00000 0.00000 -0.00002 -0.00002 2.10068 A24 2.09886 0.00000 -0.00000 0.00001 0.00001 2.09887 A25 2.10325 -0.00000 -0.00000 -0.00000 -0.00000 2.10325 A26 2.09356 -0.00000 -0.00000 -0.00001 -0.00002 2.09355 A27 2.08636 0.00000 0.00000 0.00001 0.00002 2.08638 A28 2.11116 -0.00000 -0.00000 -0.00000 -0.00000 2.11115 A29 2.09212 -0.00000 -0.00000 -0.00001 -0.00001 2.09210 A30 2.07987 0.00001 0.00001 0.00001 0.00002 2.07988 A31 2.15687 -0.00001 0.00002 -0.00002 -0.00000 2.15687 A32 2.07252 0.00001 -0.00002 0.00002 -0.00000 2.07252 A33 2.05379 0.00000 0.00000 -0.00000 0.00000 2.05379 A34 2.11118 -0.00000 -0.00000 -0.00001 -0.00002 2.11116 A35 2.09207 -0.00000 0.00000 -0.00000 0.00000 2.09208 A36 2.07989 0.00001 0.00000 0.00001 0.00001 2.07991 A37 2.10321 0.00000 0.00000 0.00001 0.00002 2.10323 A38 2.08641 -0.00000 -0.00001 -0.00001 -0.00001 2.08639 A39 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A40 2.08364 0.00000 0.00000 0.00000 0.00000 2.08364 A41 2.09892 -0.00001 -0.00001 -0.00002 -0.00004 2.09888 A42 2.10062 0.00000 0.00001 0.00002 0.00003 2.10065 A43 2.09602 -0.00000 -0.00000 -0.00001 -0.00001 2.09600 A44 2.09732 0.00000 0.00001 0.00002 0.00003 2.09734 A45 2.08985 -0.00000 -0.00001 -0.00001 -0.00001 2.08984 A46 2.11849 0.00000 0.00000 0.00001 0.00001 2.11850 A47 2.07602 0.00000 0.00000 -0.00001 -0.00000 2.07602 A48 2.08866 -0.00000 -0.00000 -0.00001 -0.00001 2.08865 D1 3.11806 0.00012 0.00026 -0.00030 -0.00004 3.11802 D2 -0.03582 -0.00012 0.00027 -0.00015 0.00012 -0.03571 D3 -0.04793 0.00012 0.00057 -0.00047 0.00009 -0.04784 D4 3.08137 -0.00012 0.00057 -0.00032 0.00025 3.08162 D5 -0.11723 0.00000 0.00123 -0.00018 0.00105 -0.11618 D6 3.02670 0.00000 0.00117 -0.00016 0.00101 3.02771 D7 3.04797 0.00000 0.00094 -0.00001 0.00092 3.04889 D8 -0.09129 0.00000 0.00088 0.00000 0.00088 -0.09041 D9 -0.20944 -0.00048 -0.00000 0.00000 -0.00000 -0.20944 D10 2.94411 -0.00024 -0.00001 -0.00010 -0.00010 2.94401 D11 2.94404 -0.00025 -0.00000 -0.00015 -0.00015 2.94388 D12 -0.18560 -0.00001 -0.00001 -0.00025 -0.00026 -0.18586 D13 3.11825 0.00012 0.00029 -0.00031 -0.00001 3.11824 D14 -0.04792 0.00012 0.00060 -0.00043 0.00018 -0.04774 D15 -0.03571 -0.00012 0.00030 -0.00021 0.00009 -0.03562 D16 3.08131 -0.00012 0.00061 -0.00033 0.00029 3.08159 D17 3.02577 0.00000 0.00124 0.00032 0.00155 3.02732 D18 -0.11810 0.00000 0.00130 0.00031 0.00161 -0.11649 D19 -0.09205 0.00000 0.00093 0.00044 0.00137 -0.09068 D20 3.04726 0.00000 0.00100 0.00042 0.00142 3.04868 D21 -3.13526 0.00000 -0.00004 -0.00004 -0.00008 -3.13534 D22 0.00216 0.00000 0.00001 -0.00002 -0.00001 0.00215 D23 0.00847 -0.00000 -0.00010 -0.00002 -0.00013 0.00835 D24 -3.13729 -0.00000 -0.00005 -0.00000 -0.00006 -3.13735 D25 3.13404 -0.00000 0.00005 0.00003 0.00008 3.13412 D26 -0.01760 0.00000 0.00020 0.00003 0.00024 -0.01736 D27 -0.00981 0.00000 0.00012 0.00001 0.00013 -0.00968 D28 3.12174 0.00000 0.00027 0.00002 0.00029 3.12203 D29 -0.00216 -0.00000 0.00003 0.00002 0.00005 -0.00211 D30 3.13964 0.00000 0.00003 0.00001 0.00004 3.13968 D31 -3.13955 -0.00000 -0.00002 -0.00000 -0.00002 -3.13957 D32 0.00225 -0.00000 -0.00002 -0.00001 -0.00003 0.00222 D33 -0.00307 0.00000 0.00003 -0.00000 0.00003 -0.00303 D34 -3.14002 -0.00000 -0.00002 -0.00000 -0.00002 -3.14005 D35 3.13832 -0.00000 0.00003 0.00001 0.00004 3.13836 D36 0.00136 -0.00000 -0.00003 0.00001 -0.00002 0.00134 D37 0.00171 0.00000 -0.00002 -0.00001 -0.00003 0.00169 D38 -3.13409 -0.00000 -0.00011 -0.00001 -0.00011 -3.13420 D39 3.13868 0.00000 0.00004 -0.00001 0.00003 3.13870 D40 0.00287 -0.00000 -0.00005 -0.00000 -0.00006 0.00282 D41 0.00489 -0.00000 -0.00006 0.00000 -0.00005 0.00483 D42 -3.12673 -0.00000 -0.00021 -0.00000 -0.00021 -3.12694 D43 3.14071 0.00000 0.00003 -0.00000 0.00003 3.14074 D44 0.00910 -0.00000 -0.00012 -0.00001 -0.00013 0.00897 D45 3.13420 0.00000 0.00007 0.00000 0.00007 3.13426 D46 -0.01733 0.00000 0.00017 0.00000 0.00017 -0.01717 D47 -0.00971 0.00000 0.00012 -0.00001 0.00011 -0.00960 D48 3.12195 0.00000 0.00022 -0.00001 0.00021 3.12216 D49 -3.13541 -0.00000 -0.00006 -0.00001 -0.00006 -3.13547 D50 0.00213 -0.00000 0.00000 -0.00004 -0.00004 0.00209 D51 0.00838 -0.00000 -0.00011 0.00001 -0.00010 0.00828 D52 -3.13726 -0.00000 -0.00005 -0.00003 -0.00008 -3.13734 D53 0.00485 -0.00000 -0.00005 0.00001 -0.00004 0.00480 D54 3.14075 -0.00000 0.00000 0.00000 0.00001 3.14075 D55 -3.12688 -0.00000 -0.00015 0.00001 -0.00014 -3.12702 D56 0.00902 -0.00000 -0.00010 0.00000 -0.00009 0.00893 D57 0.00169 -0.00000 -0.00003 0.00000 -0.00003 0.00166 D58 3.13865 0.00000 0.00003 0.00001 0.00004 3.13869 D59 -3.13419 -0.00000 -0.00009 0.00001 -0.00008 -3.13427 D60 0.00277 0.00000 -0.00003 0.00002 -0.00001 0.00276 D61 -0.00303 0.00000 0.00004 -0.00001 0.00003 -0.00300 D62 3.13827 0.00000 0.00004 0.00003 0.00007 3.13834 D63 -3.13999 -0.00000 -0.00002 -0.00002 -0.00003 -3.14002 D64 0.00132 0.00000 -0.00002 0.00002 0.00000 0.00132 D65 -0.00213 0.00000 0.00003 0.00000 0.00003 -0.00210 D66 -3.13965 0.00000 -0.00003 0.00004 0.00001 -3.13964 D67 3.13975 -0.00000 0.00003 -0.00004 -0.00000 3.13975 D68 0.00223 -0.00000 -0.00003 0.00000 -0.00003 0.00221 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005983 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-1.701841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213626 -0.085435 0.137095 2 6 0 1.029515 0.012641 -0.388807 3 6 0 2.289289 -0.013820 0.338600 4 6 0 2.455333 0.084941 1.678106 5 6 0 3.715292 0.032276 2.419765 6 6 0 3.698044 0.293578 3.803724 7 6 0 4.866409 0.265556 4.561902 8 6 0 6.087874 -0.028192 3.954343 9 6 0 6.124833 -0.296573 2.582156 10 6 0 4.957897 -0.270080 1.825864 11 1 0 5.009648 -0.495317 0.764736 12 1 0 7.070229 -0.533234 2.100732 13 1 0 7.001599 -0.052636 4.541774 14 1 0 4.822481 0.473125 5.627872 15 1 0 2.749949 0.525185 4.283985 16 1 0 1.573135 0.242357 2.297979 17 6 0 -1.485812 -0.032506 -0.583372 18 6 0 -1.592396 0.269062 -1.956661 19 6 0 -2.830721 0.296046 -2.589286 20 6 0 -4.000861 0.028921 -1.871153 21 6 0 -3.916664 -0.264096 -0.509374 22 6 0 -2.675989 -0.292605 0.123557 23 1 0 -2.618149 -0.523580 1.184917 24 1 0 -4.818092 -0.470671 0.061646 25 1 0 -4.966389 0.053755 -2.368855 26 1 0 -2.886203 0.532067 -3.648893 27 1 0 -0.699056 0.493244 -2.532058 28 1 0 -0.309484 -0.242324 1.211101 29 1 0 1.130716 0.112461 -1.468249 30 1 0 3.173540 -0.114146 -0.288645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353364 0.000000 3 C 2.512035 1.454940 0.000000 4 C 3.086597 2.512033 1.353366 0.000000 5 C 4.545419 3.886111 2.523263 1.462987 0.000000 6 C 5.374847 4.977679 3.753154 2.471056 1.408516 7 C 6.746026 6.268591 4.955388 3.763269 2.442998 8 C 7.367738 6.667203 5.244335 4.288287 2.826257 9 C 6.796983 5.906310 4.452515 3.798433 2.437294 10 C 5.443408 4.518504 3.065794 2.531936 1.410037 11 H 5.276792 4.174942 2.795315 2.774072 2.166295 12 H 7.557178 6.556371 5.121746 4.675256 3.417190 13 H 8.453505 7.744719 6.314590 5.374762 3.912793 14 H 7.471479 7.127346 5.884775 4.621118 3.422304 15 H 5.133452 5.005754 4.008590 2.659177 2.156423 16 H 2.823009 2.750837 2.101824 1.089631 2.155877 17 C 1.462987 2.523245 3.886099 4.545403 6.006206 18 C 2.531894 3.065671 4.518376 5.443302 6.883366 19 C 3.798404 4.452399 5.906187 6.796879 8.246846 20 C 4.288273 5.244264 6.667145 7.367687 8.828987 21 C 3.763287 4.955382 6.268617 6.746054 8.180125 22 C 2.471099 3.753192 4.977745 5.374906 6.799014 23 H 2.659254 4.008690 5.005902 5.133591 6.476597 24 H 4.621169 5.884812 7.127432 7.471570 8.867487 25 H 5.374748 6.314519 7.744659 8.453450 9.914783 26 H 4.675219 5.121603 6.556204 7.557039 8.980987 27 H 2.773966 2.795079 4.174685 5.276586 6.649775 28 H 1.089629 2.101816 2.750835 2.823014 4.211306 29 H 2.103223 1.088761 2.150103 3.413930 4.669381 30 H 3.413938 2.150104 1.088762 2.103228 2.765940 6 7 8 9 10 6 C 0.000000 7 C 1.393088 0.000000 8 C 2.416093 1.395490 0.000000 9 C 2.780254 2.412263 1.398675 0.000000 10 C 2.411818 2.789476 2.421936 1.390834 0.000000 11 H 3.402662 3.875295 3.399171 2.141530 1.086003 12 H 3.867225 3.398859 2.157768 1.086991 2.146333 13 H 3.402654 2.158862 1.086539 2.160631 3.405901 14 H 2.150375 1.086880 2.157137 3.400727 3.876332 15 H 1.087740 2.150360 3.399505 3.867991 3.398505 16 H 2.604829 3.996441 4.816597 4.592294 3.455734 17 C 6.798919 8.180061 8.829019 8.246952 6.883476 18 C 7.821214 9.176483 9.696126 8.970866 7.583173 19 C 9.137580 10.506486 11.066415 10.358425 8.970877 20 C 9.568041 10.957585 11.649988 11.066507 9.696220 21 C 8.769128 10.155824 10.957700 10.506678 9.176667 22 C 7.383463 8.769162 9.568182 9.137789 7.821417 23 H 6.886233 8.248962 9.149315 8.856837 7.607336 24 H 9.333371 10.704387 11.588312 11.230802 9.935929 25 H 10.640989 12.031798 12.735237 12.151150 10.779239 26 H 9.947396 11.295626 11.775276 10.986873 9.599287 27 H 7.714693 9.019452 9.402537 8.564138 7.181593 28 H 4.803037 6.186734 6.964008 6.578995 5.303207 29 H 5.866658 7.095179 7.348313 6.443159 5.064074 30 H 4.145942 5.151484 5.148172 4.121276 2.771173 11 12 13 14 15 11 H 0.000000 12 H 2.456077 0.000000 13 H 4.293000 2.488849 0.000000 14 H 4.962157 4.301842 2.490901 0.000000 15 H 4.304971 4.954963 4.298472 2.470654 0.000000 16 H 3.834661 5.555042 5.881315 4.658293 2.325748 17 C 6.650007 8.981145 9.914821 8.867343 6.476407 18 C 7.181732 9.599333 10.779142 9.935664 7.607051 19 C 8.564293 10.986937 12.151055 11.230519 8.856537 20 C 9.402766 11.775437 12.735243 11.588100 9.149067 21 C 9.019749 11.295880 12.031928 10.704296 8.248817 22 C 7.715000 9.947657 10.641143 9.333320 6.886126 23 H 7.639414 9.731572 10.199502 8.723317 6.286542 24 H 9.852889 12.062088 12.647190 11.172031 8.723252 25 H 10.471017 12.853090 13.820306 12.646955 10.199235 26 H 9.103851 11.546583 12.852919 12.061743 9.731228 27 H 6.665989 9.103746 10.470777 9.852524 7.639051 28 H 5.343820 7.438833 8.036249 6.808582 4.403614 29 H 4.516828 6.959337 8.403268 8.007131 5.990030 30 H 2.150860 4.590092 6.163666 6.170014 4.636499 16 17 18 19 20 16 H 0.000000 17 C 4.211281 0.000000 18 C 5.303136 1.410045 0.000000 19 C 6.578920 2.437298 1.390824 0.000000 20 C 6.963953 2.826239 2.421917 1.398677 0.000000 21 C 6.186729 2.442981 2.789466 2.412274 1.395489 22 C 4.803055 1.408518 2.411835 2.780283 2.416099 23 H 4.403684 2.156429 3.398523 3.868020 3.399516 24 H 6.808625 3.422299 3.876323 3.400726 2.157121 25 H 8.036185 3.912775 3.405890 2.160641 1.086540 26 H 7.438743 3.417200 2.146335 1.086991 2.157771 27 H 5.343692 2.166281 1.085999 2.141532 3.399162 28 H 2.227211 2.155900 3.455734 4.592322 4.816651 29 H 3.794348 2.765906 2.770994 4.121093 5.148047 30 H 3.062517 4.669377 5.063918 6.443008 7.348253 21 22 23 24 25 21 C 0.000000 22 C 1.393087 0.000000 23 H 2.150371 1.087740 0.000000 24 H 1.086881 2.150383 2.470685 0.000000 25 H 2.158847 3.402648 4.298469 2.490853 0.000000 26 H 3.398868 3.867254 4.954993 4.301834 2.488866 27 H 3.875282 3.402662 4.304967 4.962145 4.293007 28 H 3.996531 2.604923 2.325882 4.658427 5.881370 29 H 5.151435 4.145952 4.636575 6.170003 6.163540 30 H 7.095223 5.866748 5.990215 8.007246 8.403208 26 27 28 29 30 26 H 0.000000 27 H 2.456102 0.000000 28 H 5.555061 3.834588 0.000000 29 H 4.589870 2.150523 3.062509 0.000000 30 H 6.959118 4.516505 3.794354 2.369799 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3412904 0.1527123 0.1441822 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.5634195062 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000002 0.000004 0.000009 Rot= 1.000000 -0.000000 -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) = -618.111155817 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013986 -0.000469336 -0.000044034 2 6 -0.000006263 0.000992904 0.000049291 3 6 -0.000040550 -0.000991882 0.000032877 4 6 0.000034929 0.000468978 -0.000037240 5 6 -0.000000627 -0.000000482 0.000000908 6 6 0.000001284 0.000000329 0.000002864 7 6 -0.000003058 0.000000507 -0.000000719 8 6 0.000000143 -0.000000249 -0.000001931 9 6 -0.000000806 -0.000000280 -0.000000245 10 6 0.000001639 -0.000000406 -0.000000587 11 1 -0.000001386 0.000001673 -0.000000317 12 1 0.000000321 0.000001033 0.000000570 13 1 -0.000000319 0.000000313 0.000000336 14 1 0.000000978 -0.000000556 0.000000069 15 1 -0.000000299 -0.000000572 -0.000000730 16 1 -0.000000434 0.000000862 0.000000027 17 6 0.000002107 0.000000359 -0.000001458 18 6 0.000001300 -0.000000458 0.000000775 19 6 -0.000000831 0.000000117 0.000000618 20 6 -0.000000497 0.000000136 0.000000502 21 6 -0.000000169 -0.000000260 0.000000211 22 6 -0.000002044 -0.000000819 -0.000000897 23 1 0.000000196 -0.000000661 0.000000035 24 1 0.000000737 -0.000001042 0.000000448 25 1 0.000000761 -0.000000249 -0.000001309 26 1 -0.000000258 0.000000169 0.000000047 27 1 0.000000101 0.000000215 -0.000000222 28 1 -0.000000791 -0.000001160 -0.000000442 29 1 -0.000000413 0.000000865 0.000000763 30 1 0.000000266 -0.000000047 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992904 RMS 0.000163975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475493 RMS 0.000055947 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 30 out of 31 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= -1.91D-08 DEPred=-1.70D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.66D-03 DXMaxT set to 7.20D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00158 0.00197 0.01310 0.01573 0.01642 Eigenvalues --- 0.01751 0.01757 0.01762 0.01763 0.01921 Eigenvalues --- 0.02030 0.02094 0.02156 0.02223 0.02259 Eigenvalues --- 0.02393 0.02427 0.02512 0.02580 0.02619 Eigenvalues --- 0.02656 0.02694 0.02705 0.02791 0.02846 Eigenvalues --- 0.03182 0.11484 0.12011 0.12159 0.13164 Eigenvalues --- 0.13896 0.14237 0.14462 0.14860 0.15573 Eigenvalues --- 0.15772 0.15960 0.15999 0.16009 0.16054 Eigenvalues --- 0.17059 0.19269 0.20538 0.21412 0.21646 Eigenvalues --- 0.21824 0.22029 0.22183 0.22401 0.23138 Eigenvalues --- 0.23781 0.24819 0.32144 0.32477 0.32759 Eigenvalues --- 0.33797 0.34479 0.34788 0.34798 0.34807 Eigenvalues --- 0.34813 0.34816 0.34822 0.34830 0.34850 Eigenvalues --- 0.34873 0.34895 0.35062 0.35273 0.36038 Eigenvalues --- 0.37842 0.38355 0.38522 0.40270 0.40726 Eigenvalues --- 0.41895 0.42119 0.43195 0.44209 0.47365 Eigenvalues --- 0.49445 0.60641 0.641791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.07156047D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09160 -0.08483 -0.01001 0.00323 Iteration 1 RMS(Cart)= 0.00011111 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 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 2.55749 0.00000 0.00000 0.00000 0.00001 2.55749 R2 2.76464 -0.00000 -0.00000 0.00000 -0.00000 2.76464 R3 2.05910 -0.00000 -0.00000 0.00000 -0.00000 2.05910 R4 2.74944 0.00000 -0.00000 -0.00000 -0.00000 2.74943 R5 2.05746 -0.00000 -0.00000 -0.00000 -0.00000 2.05746 R6 2.55749 0.00000 0.00000 0.00000 0.00000 2.55749 R7 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R8 2.76464 -0.00000 -0.00000 -0.00000 -0.00000 2.76464 R9 2.05910 0.00000 0.00000 0.00000 0.00000 2.05911 R10 2.66171 0.00000 0.00000 -0.00000 0.00000 2.66171 R11 2.66458 -0.00000 0.00000 0.00000 0.00000 2.66459 R12 2.63256 -0.00000 -0.00000 -0.00000 -0.00000 2.63255 R13 2.05553 -0.00000 0.00000 -0.00000 -0.00000 2.05553 R14 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R15 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R16 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R17 2.05326 -0.00000 -0.00000 -0.00000 -0.00000 2.05326 R18 2.62829 -0.00000 -0.00000 -0.00000 -0.00000 2.62829 R19 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R20 2.05225 -0.00000 -0.00000 -0.00000 -0.00000 2.05225 R21 2.66460 -0.00000 -0.00000 0.00000 -0.00000 2.66460 R22 2.66171 0.00000 0.00000 0.00000 0.00000 2.66172 R23 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R24 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 R25 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 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 2.63255 -0.00000 -0.00000 -0.00000 -0.00000 2.63255 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 A1 2.22028 -0.00000 -0.00001 -0.00001 -0.00002 2.22026 A2 2.06492 0.00000 0.00001 0.00001 0.00001 2.06493 A3 1.99776 0.00000 0.00000 0.00000 0.00000 1.99777 A4 2.21398 0.00000 0.00001 0.00001 0.00002 2.21400 A5 2.06836 -0.00000 -0.00001 -0.00000 -0.00001 2.06835 A6 2.00079 -0.00000 -0.00000 -0.00001 -0.00001 2.00078 A7 2.21397 0.00000 0.00001 0.00000 0.00001 2.21398 A8 2.00079 -0.00000 -0.00001 -0.00000 -0.00001 2.00078 A9 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 A10 2.22030 -0.00000 0.00000 -0.00001 -0.00001 2.22030 A11 2.06493 0.00000 -0.00000 -0.00000 -0.00000 2.06493 A12 1.99773 0.00000 -0.00000 0.00001 0.00001 1.99774 A13 2.07246 0.00000 -0.00000 0.00001 0.00001 2.07247 A14 2.15694 -0.00000 0.00000 -0.00001 -0.00001 2.15693 A15 2.05378 0.00000 0.00000 0.00001 0.00001 2.05379 A16 2.11853 -0.00000 -0.00000 -0.00001 -0.00001 2.11852 A17 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 A18 2.08864 0.00000 0.00000 0.00001 0.00001 2.08865 A19 2.09599 -0.00000 -0.00000 0.00000 -0.00000 2.09599 A20 2.08982 0.00000 0.00000 0.00001 0.00001 2.08983 A21 2.09737 -0.00000 -0.00000 -0.00001 -0.00001 2.09736 A22 2.08363 0.00000 0.00000 0.00000 0.00001 2.08364 A23 2.10068 -0.00000 -0.00000 -0.00001 -0.00001 2.10067 A24 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A25 2.10325 -0.00000 -0.00000 -0.00000 -0.00000 2.10324 A26 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A27 2.08638 0.00000 0.00000 0.00001 0.00001 2.08638 A28 2.11115 -0.00000 -0.00000 -0.00000 -0.00000 2.11115 A29 2.09210 -0.00000 -0.00000 -0.00001 -0.00001 2.09209 A30 2.07988 0.00000 0.00000 0.00001 0.00001 2.07990 A31 2.15687 -0.00000 -0.00000 0.00000 0.00000 2.15687 A32 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A33 2.05379 -0.00000 0.00000 -0.00000 -0.00000 2.05379 A34 2.11116 -0.00000 -0.00000 -0.00000 -0.00000 2.11116 A35 2.09208 0.00000 0.00000 0.00001 0.00001 2.09208 A36 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07990 A37 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A38 2.08639 -0.00000 -0.00000 0.00000 -0.00000 2.08639 A39 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A40 2.08364 -0.00000 0.00000 -0.00000 -0.00000 2.08364 A41 2.09888 -0.00000 -0.00000 -0.00001 -0.00001 2.09887 A42 2.10065 0.00000 0.00000 0.00001 0.00001 2.10067 A43 2.09600 -0.00000 -0.00000 -0.00000 -0.00000 2.09600 A44 2.09734 0.00000 0.00000 0.00001 0.00001 2.09735 A45 2.08984 -0.00000 -0.00000 -0.00000 -0.00001 2.08983 A46 2.11850 0.00000 0.00000 0.00000 0.00000 2.11851 A47 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A48 2.08865 -0.00000 -0.00000 0.00000 -0.00000 2.08865 D1 3.11802 0.00012 -0.00002 0.00001 -0.00001 3.11801 D2 -0.03571 -0.00012 0.00002 -0.00000 0.00001 -0.03569 D3 -0.04784 0.00012 -0.00001 -0.00001 -0.00002 -0.04786 D4 3.08162 -0.00012 0.00003 -0.00002 0.00001 3.08163 D5 -0.11618 0.00000 0.00008 0.00002 0.00010 -0.11608 D6 3.02771 -0.00000 0.00008 0.00002 0.00010 3.02780 D7 3.04889 0.00000 0.00007 0.00003 0.00011 3.04899 D8 -0.09041 0.00000 0.00007 0.00004 0.00010 -0.09031 D9 -0.20944 -0.00048 -0.00000 0.00000 -0.00000 -0.20944 D10 2.94401 -0.00024 -0.00003 -0.00001 -0.00004 2.94397 D11 2.94388 -0.00024 -0.00004 0.00001 -0.00002 2.94386 D12 -0.18586 -0.00001 -0.00006 0.00000 -0.00006 -0.18592 D13 3.11824 0.00012 -0.00001 -0.00002 -0.00003 3.11821 D14 -0.04774 0.00012 0.00000 -0.00003 -0.00003 -0.04777 D15 -0.03562 -0.00012 0.00002 -0.00001 0.00001 -0.03561 D16 3.08159 -0.00012 0.00003 -0.00002 0.00001 3.08160 D17 3.02732 0.00000 0.00012 -0.00002 0.00010 3.02742 D18 -0.11649 0.00000 0.00013 -0.00002 0.00011 -0.11639 D19 -0.09068 0.00000 0.00011 -0.00001 0.00010 -0.09058 D20 3.04868 0.00000 0.00012 -0.00001 0.00011 3.04879 D21 -3.13534 0.00000 -0.00001 0.00000 -0.00000 -3.13534 D22 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00215 D23 0.00835 -0.00000 -0.00001 -0.00000 -0.00001 0.00834 D24 -3.13735 -0.00000 -0.00000 -0.00000 -0.00001 -3.13736 D25 3.13412 -0.00000 0.00001 0.00000 0.00001 3.13413 D26 -0.01736 0.00000 0.00002 0.00001 0.00003 -0.01733 D27 -0.00968 0.00000 0.00001 0.00000 0.00002 -0.00966 D28 3.12203 0.00000 0.00003 0.00001 0.00004 3.12207 D29 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D30 3.13968 -0.00000 0.00000 -0.00000 0.00000 3.13968 D31 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13958 D32 0.00222 0.00000 -0.00000 0.00000 -0.00000 0.00222 D33 -0.00303 0.00000 0.00000 0.00000 0.00001 -0.00303 D34 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D35 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D36 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00134 D37 0.00169 0.00000 -0.00000 0.00000 -0.00000 0.00168 D38 -3.13420 -0.00000 -0.00001 -0.00001 -0.00002 -3.13422 D39 3.13870 0.00000 0.00000 0.00000 0.00001 3.13871 D40 0.00282 -0.00000 -0.00001 -0.00001 -0.00001 0.00281 D41 0.00483 -0.00000 -0.00000 -0.00000 -0.00001 0.00482 D42 -3.12694 -0.00000 -0.00002 -0.00001 -0.00003 -3.12698 D43 3.14074 0.00000 0.00000 0.00000 0.00001 3.14075 D44 0.00897 -0.00000 -0.00001 -0.00000 -0.00002 0.00895 D45 3.13426 0.00000 0.00001 0.00001 0.00001 3.13428 D46 -0.01717 0.00000 0.00001 0.00001 0.00002 -0.01714 D47 -0.00960 0.00000 0.00001 0.00001 0.00002 -0.00958 D48 3.12216 0.00000 0.00002 0.00001 0.00002 3.12218 D49 -3.13547 -0.00000 -0.00001 -0.00001 -0.00001 -3.13549 D50 0.00209 -0.00000 -0.00000 -0.00000 -0.00001 0.00209 D51 0.00828 -0.00000 -0.00001 -0.00001 -0.00002 0.00826 D52 -3.13734 -0.00000 -0.00001 -0.00000 -0.00001 -3.13735 D53 0.00480 -0.00000 -0.00000 -0.00000 -0.00001 0.00480 D54 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D55 -3.12702 -0.00000 -0.00001 -0.00000 -0.00001 -3.12703 D56 0.00893 0.00000 -0.00001 0.00000 -0.00000 0.00892 D57 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D58 3.13869 0.00000 0.00000 0.00001 0.00001 3.13869 D59 -3.13427 -0.00000 -0.00001 -0.00001 -0.00001 -3.13428 D60 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00276 D61 -0.00300 0.00000 0.00000 0.00000 0.00001 -0.00299 D62 3.13834 0.00000 0.00001 0.00000 0.00001 3.13835 D63 -3.14002 -0.00000 -0.00000 -0.00000 -0.00001 -3.14003 D64 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D65 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00209 D66 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D67 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D68 0.00221 -0.00000 -0.00000 -0.00001 -0.00001 0.00220 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-7.175840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3534 -DE/DX = 0.0 ! ! R2 R(1,17) 1.463 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4549 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3534 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.463 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R11 R(5,10) 1.41 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3987 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3908 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.086 -DE/DX = 0.0 ! ! R21 R(17,18) 1.41 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4085 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3908 -DE/DX = 0.0 ! ! R24 R(18,27) 1.086 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3987 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.2124 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.3111 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.4634 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.8517 -DE/DX = 0.0 ! ! A5 A(1,2,29) 118.5083 -DE/DX = 0.0 ! ! A6 A(3,2,29) 114.6367 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.8514 -DE/DX = 0.0 ! ! A8 A(2,3,30) 114.6368 -DE/DX = 0.0 ! ! A9 A(4,3,30) 118.5085 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.214 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.3116 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.4613 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7433 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.5837 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.6729 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.3827 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9469 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.67 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0916 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.7379 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.1705 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3832 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3601 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2562 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.5071 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9516 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.5406 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.9603 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.8688 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1686 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.5796 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.7466 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.6736 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9607 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.8671 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1698 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.506 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5416 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9517 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.384 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.2569 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3586 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0922 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.169 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7388 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.3813 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9473 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6711 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 178.6495 -DE/DX = 0.0001 ! ! D2 D(17,1,2,29) -2.0458 -DE/DX = -0.0001 ! ! D3 D(28,1,2,3) -2.741 -DE/DX = 0.0001 ! ! D4 D(28,1,2,29) 176.5638 -DE/DX = -0.0001 ! ! D5 D(2,1,17,18) -6.6565 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 173.4749 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 174.6884 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -5.1803 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -12.0 -DE/DX = -0.0005 ! ! D10 D(1,2,3,30) 168.6791 -DE/DX = -0.0002 ! ! D11 D(29,2,3,4) 168.6721 -DE/DX = -0.0002 ! ! D12 D(29,2,3,30) -10.6487 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.6619 -DE/DX = 0.0001 ! ! D14 D(2,3,4,16) -2.7352 -DE/DX = 0.0001 ! ! D15 D(30,3,4,5) -2.0406 -DE/DX = -0.0001 ! ! D16 D(30,3,4,16) 176.5623 -DE/DX = -0.0001 ! ! D17 D(3,4,5,6) 173.4529 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -6.6746 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) -5.1958 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) 174.6767 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.6417 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 0.1232 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) 0.4782 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) -179.7568 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.5718 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -0.9946 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) -0.5545 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 178.8791 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) -0.121 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) 179.8905 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.8843 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) 0.1273 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.1739 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) -179.9114 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) 179.8145 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.0769 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 0.0966 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) -179.5764 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.8345 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) 0.1614 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) 0.2769 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) -179.1606 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) 179.9512 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.5138 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.58 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -0.9835 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.55 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 178.8865 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.6494 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.1199 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.4742 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.7565 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.2752 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) 179.9519 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.1652 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.5115 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.095 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.8334 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.5804 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.158 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.1718 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.8138 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.91 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0756 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.1202 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.8878 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.8941 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.1265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04036595 RMS(Int)= 0.01233976 Iteration 2 RMS(Cart)= 0.00247428 RMS(Int)= 0.01231638 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.01231638 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.01231638 Iteration 1 RMS(Cart)= 0.02141050 RMS(Int)= 0.00625890 Iteration 2 RMS(Cart)= 0.01089391 RMS(Int)= 0.00699519 Iteration 3 RMS(Cart)= 0.00553965 RMS(Int)= 0.00783575 Iteration 4 RMS(Cart)= 0.00281462 RMS(Int)= 0.00834673 Iteration 5 RMS(Cart)= 0.00142927 RMS(Int)= 0.00862353 Iteration 6 RMS(Cart)= 0.00072555 RMS(Int)= 0.00876802 Iteration 7 RMS(Cart)= 0.00036826 RMS(Int)= 0.00884233 Iteration 8 RMS(Cart)= 0.00018689 RMS(Int)= 0.00888028 Iteration 9 RMS(Cart)= 0.00009485 RMS(Int)= 0.00889960 Iteration 10 RMS(Cart)= 0.00004813 RMS(Int)= 0.00890942 Iteration 11 RMS(Cart)= 0.00002443 RMS(Int)= 0.00891441 Iteration 12 RMS(Cart)= 0.00001239 RMS(Int)= 0.00891694 Iteration 13 RMS(Cart)= 0.00000629 RMS(Int)= 0.00891823 Iteration 14 RMS(Cart)= 0.00000319 RMS(Int)= 0.00891888 Iteration 15 RMS(Cart)= 0.00000162 RMS(Int)= 0.00891921 Iteration 16 RMS(Cart)= 0.00000082 RMS(Int)= 0.00891938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209324 -0.054586 0.137679 2 6 0 1.034109 -0.026288 -0.396261 3 6 0 2.293472 0.025142 0.330867 4 6 0 2.452690 0.054129 1.674678 5 6 0 3.712681 0.016697 2.417219 6 6 0 3.681239 0.196726 3.814039 7 6 0 4.848572 0.178706 4.574109 8 6 0 6.083333 -0.023158 3.955443 9 6 0 6.134775 -0.210013 2.570049 10 6 0 4.968938 -0.193557 1.811778 11 1 0 5.032667 -0.354609 0.739504 12 1 0 7.090913 -0.374870 2.079517 13 1 0 6.996374 -0.039454 4.544224 14 1 0 4.793466 0.322250 5.650227 15 1 0 2.722639 0.356499 4.303105 16 1 0 1.563120 0.134970 2.299121 17 6 0 -1.482288 -0.016914 -0.582385 18 6 0 -1.585760 0.192517 -1.973211 19 6 0 -2.825256 0.209441 -2.603899 20 6 0 -3.999546 0.023855 -1.866686 21 6 0 -3.918268 -0.177247 -0.487889 22 6 0 -2.676464 -0.195731 0.143204 23 1 0 -2.620965 -0.354848 1.218022 24 1 0 -4.822844 -0.319794 0.097853 25 1 0 -4.965893 0.040525 -2.363143 26 1 0 -2.878256 0.373639 -3.677319 27 1 0 -0.688810 0.352523 -2.564516 28 1 0 -0.305438 -0.134883 1.220318 29 1 0 1.129616 0.047418 -1.478345 30 1 0 3.182850 -0.049084 -0.292800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353521 0.000000 3 C 2.511506 1.455113 0.000000 4 C 3.075793 2.511499 1.353521 0.000000 5 C 4.536905 3.884877 2.523310 1.462992 0.000000 6 C 5.358662 4.978319 3.753376 2.471140 1.408725 7 C 6.731912 6.268711 4.955525 3.763306 2.443086 8 C 7.360288 6.665733 5.244324 4.288290 2.826254 9 C 6.796188 5.903350 4.452510 3.798580 2.437477 10 C 5.443925 4.515119 3.065787 2.532123 1.410301 11 H 5.284948 4.169679 2.795422 2.774509 2.166786 12 H 7.560872 6.552547 5.121839 4.675580 3.417576 13 H 8.446298 7.743202 6.314574 5.374766 3.912792 14 H 7.453730 7.128413 5.885052 4.621267 3.422543 15 H 5.110398 5.008164 4.009072 2.659498 2.156899 16 H 2.801664 2.751535 2.102261 1.089862 2.156048 17 C 1.462993 2.523288 3.884863 4.536897 5.998871 18 C 2.532093 3.065674 4.515000 5.443834 6.883332 19 C 3.798560 4.452407 5.903235 6.796106 8.245811 20 C 4.288288 5.244268 6.665682 7.360267 8.822150 21 C 3.763329 4.955524 6.268735 6.731964 8.167536 22 C 2.471181 3.753410 4.978380 5.358737 6.785090 23 H 2.659569 4.009168 5.008305 5.110555 6.456872 24 H 4.621308 5.885082 7.128480 7.453831 8.851433 25 H 5.374766 6.314516 7.743146 8.446275 9.908081 26 H 4.675552 5.121707 6.552387 7.560750 8.983944 27 H 2.774438 2.795224 4.169464 5.284774 6.656094 28 H 1.089859 2.102262 2.751557 2.801685 4.195334 29 H 2.101118 1.088788 2.151349 3.419375 4.674248 30 H 3.419384 2.151351 1.088790 2.101132 2.762110 6 7 8 9 10 6 C 0.000000 7 C 1.393089 0.000000 8 C 2.416277 1.395755 0.000000 9 C 2.780788 2.412815 1.398884 0.000000 10 C 2.412372 2.789901 2.422027 1.390835 0.000000 11 H 3.403394 3.875889 3.399415 2.141599 1.086172 12 H 3.867967 3.399637 2.158244 1.087199 2.146471 13 H 3.402803 2.159060 1.086542 2.160743 3.405952 14 H 2.150440 1.087046 2.157627 3.401456 3.876924 15 H 1.087946 2.150498 3.399893 3.868732 3.399284 16 H 2.604845 3.996458 4.816713 4.592650 3.456158 17 C 6.784998 8.167465 8.822162 8.245894 6.883425 18 C 7.825188 9.179772 9.695898 8.967157 7.578869 19 C 9.139178 10.507729 11.065352 10.355087 8.967166 20 C 9.554841 10.945182 11.643189 11.065432 9.695982 21 C 8.740649 10.129561 10.945271 10.507889 9.179933 22 C 7.351832 8.740668 9.554945 9.139350 7.825364 23 H 6.838225 8.206216 9.130624 8.860696 7.614801 24 H 9.294959 10.668723 11.572108 11.233576 9.941452 25 H 10.628023 12.019496 12.728471 12.150061 10.778944 26 H 9.958852 11.306102 11.778225 10.982030 9.593245 27 H 7.733536 9.036193 9.408131 8.558126 7.173581 28 H 4.767699 6.157116 6.950524 6.580559 5.307760 29 H 5.877279 7.104933 7.353254 6.442623 5.061953 30 H 4.144266 5.149109 5.144030 4.115296 2.764096 11 12 13 14 15 11 H 0.000000 12 H 2.456100 0.000000 13 H 4.293177 2.489222 0.000000 14 H 4.962918 4.302814 2.491359 0.000000 15 H 4.305944 4.955912 4.298805 2.470675 0.000000 16 H 3.835342 5.555597 5.881424 4.658338 2.325835 17 C 6.656280 8.984077 9.908094 8.851304 6.456691 18 C 7.173684 9.593289 10.778859 9.941236 7.614548 19 C 8.558238 10.982086 12.149980 11.233354 8.860444 20 C 9.408312 11.778361 12.728473 11.571953 9.130430 21 C 9.036437 11.306313 12.019590 10.668659 8.206105 22 C 7.733790 9.959069 10.628132 9.294916 6.838132 23 H 7.668576 9.750034 10.181174 8.664681 6.211108 24 H 9.876438 12.077568 12.631022 11.122702 8.664631 25 H 10.476342 12.855986 13.813542 12.630858 10.180974 26 H 9.089630 11.536281 12.855844 12.077296 9.749743 27 H 6.644688 9.089568 10.476158 9.876147 7.668261 28 H 5.364217 7.449955 8.023336 6.769925 4.349056 29 H 4.507137 6.955126 8.408195 8.019718 6.004867 30 H 2.140285 4.583338 6.159534 6.168593 4.636662 16 17 18 19 20 16 H 0.000000 17 C 4.195314 0.000000 18 C 5.307691 1.410307 0.000000 19 C 6.580502 2.437482 1.390828 0.000000 20 C 6.950508 2.826248 2.422015 1.398887 0.000000 21 C 6.157153 2.443079 2.789893 2.412821 1.395754 22 C 4.767748 1.408727 2.412382 2.780806 2.416283 23 H 4.349169 2.156907 3.399298 3.868751 3.399900 24 H 6.770003 3.422539 3.876917 3.401458 2.157621 25 H 8.023319 3.912787 3.405943 2.160747 1.086542 26 H 7.449874 3.417583 2.146470 1.087199 2.158248 27 H 5.364093 2.166780 1.086169 2.141593 3.399406 28 H 2.174431 2.156068 3.456160 4.592676 4.816765 29 H 3.803267 2.762051 2.763912 4.115110 5.143896 30 H 3.061936 4.674228 5.061797 6.442464 7.353180 21 22 23 24 25 21 C 0.000000 22 C 1.393089 0.000000 23 H 2.150504 1.087948 0.000000 24 H 1.087047 2.150441 2.470684 0.000000 25 H 2.159055 3.402805 4.298808 2.491344 0.000000 26 H 3.399642 3.867985 4.955931 4.302813 2.489228 27 H 3.875879 3.403396 4.305948 4.962908 4.293173 28 H 3.996537 2.604926 2.325952 4.658442 5.881480 29 H 5.149039 4.144247 4.636709 6.168551 6.159395 30 H 7.104953 5.877343 6.005026 8.019790 8.408113 26 27 28 29 30 26 H 0.000000 27 H 2.456104 0.000000 28 H 5.555613 3.835298 0.000000 29 H 4.583115 2.139984 3.061927 0.000000 30 H 6.954902 4.506854 3.803293 2.372889 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3374737 0.1531831 0.1441533 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.7471463554 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000386 0.001353 -0.000664 Rot= 1.000000 -0.000126 0.000000 0.000217 Ang= -0.03 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) = -618.110464755 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277243 -0.002208919 -0.000208967 2 6 -0.000491633 0.010018111 0.000050750 3 6 0.000200509 -0.010020242 0.000457636 4 6 0.000317975 0.002208911 0.000133707 5 6 -0.000110246 0.000700276 -0.000078594 6 6 0.000018722 -0.000045837 -0.000024137 7 6 0.000119136 -0.000075515 -0.000032396 8 6 -0.000109309 0.000020559 -0.000032655 9 6 -0.000007501 -0.000035298 0.000095976 10 6 -0.000078262 -0.000005891 0.000034055 11 1 0.000012468 0.000084331 0.000136370 12 1 -0.000119474 0.000023066 0.000088827 13 1 -0.000006310 0.000005084 0.000002502 14 1 0.000039860 -0.000016474 -0.000114928 15 1 0.000121723 -0.000007930 -0.000090023 16 1 0.000412314 -0.000211223 0.000141541 17 6 0.000121147 -0.000698662 0.000055496 18 6 0.000006581 0.000001395 0.000083036 19 6 -0.000080678 0.000027543 0.000053991 20 6 0.000083915 -0.000022554 0.000078062 21 6 -0.000030248 0.000079959 -0.000116812 22 6 0.000014282 0.000054873 -0.000029183 23 1 0.000016727 0.000005246 -0.000151049 24 1 0.000080143 0.000014811 -0.000092081 25 1 0.000001135 -0.000005131 0.000006502 26 1 -0.000017258 -0.000021711 0.000148037 27 1 -0.000124269 -0.000082298 0.000057610 28 1 -0.000330365 0.000214795 -0.000284660 29 1 0.000420042 -0.002068044 -0.000004532 30 1 -0.000203886 0.002066770 -0.000364081 ------------------------------------------------------------------- Cartesian Forces: Max 0.010020242 RMS 0.001570310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002723662 RMS 0.000505564 Search for a local minimum. Step number 1 out of a maximum of 157 on scan point 31 out of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.00197 0.01317 0.01573 0.01641 Eigenvalues --- 0.01751 0.01757 0.01762 0.01763 0.01923 Eigenvalues --- 0.02033 0.02095 0.02156 0.02223 0.02260 Eigenvalues --- 0.02393 0.02427 0.02512 0.02580 0.02619 Eigenvalues --- 0.02657 0.02694 0.02705 0.02791 0.02856 Eigenvalues --- 0.03182 0.11417 0.12019 0.12151 0.13146 Eigenvalues --- 0.13871 0.14229 0.14467 0.14862 0.15574 Eigenvalues --- 0.15772 0.15959 0.15999 0.16008 0.16053 Eigenvalues --- 0.17053 0.19267 0.20537 0.21412 0.21647 Eigenvalues --- 0.21824 0.22029 0.22183 0.22400 0.23139 Eigenvalues --- 0.23781 0.24820 0.32143 0.32477 0.32758 Eigenvalues --- 0.33797 0.34479 0.34788 0.34798 0.34807 Eigenvalues --- 0.34813 0.34816 0.34822 0.34830 0.34850 Eigenvalues --- 0.34873 0.34895 0.35062 0.35273 0.36038 Eigenvalues --- 0.37839 0.38356 0.38524 0.40270 0.40726 Eigenvalues --- 0.41896 0.42120 0.43195 0.44209 0.47364 Eigenvalues --- 0.49445 0.60641 0.641771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-9.76872832D-04 EMin= 1.57602276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10722716 RMS(Int)= 0.00294609 Iteration 2 RMS(Cart)= 0.00587879 RMS(Int)= 0.00019166 Iteration 3 RMS(Cart)= 0.00001395 RMS(Int)= 0.00019160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019160 Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00001056 Iteration 4 RMS(Cart)= 0.00000375 RMS(Int)= 0.00001125 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00001162 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55778 0.00039 0.00000 0.00030 0.00030 2.55809 R2 2.76466 -0.00012 0.00000 -0.00082 -0.00082 2.76384 R3 2.05953 -0.00027 0.00000 -0.00050 -0.00050 2.05903 R4 2.74977 0.00052 0.00000 0.00000 0.00000 2.74977 R5 2.05751 -0.00010 0.00000 -0.00075 -0.00075 2.05676 R6 2.55778 0.00039 0.00000 0.00033 0.00033 2.55812 R7 2.05751 -0.00010 0.00000 -0.00076 -0.00076 2.05675 R8 2.76465 -0.00013 0.00000 -0.00077 -0.00077 2.76388 R9 2.05954 -0.00027 0.00000 -0.00050 -0.00050 2.05904 R10 2.66210 -0.00011 0.00000 -0.00002 -0.00002 2.66209 R11 2.66508 -0.00017 0.00000 0.00009 0.00009 2.66517 R12 2.63256 -0.00003 0.00000 -0.00008 -0.00008 2.63248 R13 2.05592 -0.00015 0.00000 -0.00037 -0.00037 2.05555 R14 2.63759 -0.00026 0.00000 -0.00071 -0.00071 2.63689 R15 2.05422 -0.00012 0.00000 -0.00032 -0.00032 2.05390 R16 2.64351 -0.00020 0.00000 -0.00023 -0.00023 2.64328 R17 2.05327 -0.00000 0.00000 -0.00005 -0.00005 2.05322 R18 2.62830 -0.00004 0.00000 -0.00044 -0.00044 2.62785 R19 2.05451 -0.00015 0.00000 -0.00039 -0.00039 2.05412 R20 2.05257 -0.00015 0.00000 -0.00044 -0.00044 2.05213 R21 2.66509 -0.00017 0.00000 0.00004 0.00004 2.66513 R22 2.66211 -0.00011 0.00000 -0.00002 -0.00002 2.66208 R23 2.62828 -0.00004 0.00000 -0.00040 -0.00040 2.62789 R24 2.05256 -0.00015 0.00000 -0.00044 -0.00044 2.05212 R25 2.64351 -0.00020 0.00000 -0.00021 -0.00021 2.64330 R26 2.05451 -0.00015 0.00000 -0.00040 -0.00040 2.05411 R27 2.63759 -0.00026 0.00000 -0.00068 -0.00068 2.63691 R28 2.05327 -0.00000 0.00000 -0.00004 -0.00004 2.05323 R29 2.63256 -0.00003 0.00000 -0.00013 -0.00013 2.63242 R30 2.05422 -0.00012 0.00000 -0.00032 -0.00032 2.05390 R31 2.05592 -0.00015 0.00000 -0.00037 -0.00037 2.05555 A1 2.22011 0.00000 0.00000 0.00095 0.00092 2.22103 A2 2.06511 0.00037 0.00000 0.00391 0.00389 2.06899 A3 1.99774 -0.00038 0.00000 -0.00460 -0.00462 1.99311 A4 2.21267 0.00162 0.00000 0.01321 0.01227 2.22494 A5 2.06468 -0.00035 0.00000 0.00050 -0.00044 2.06424 A6 2.00239 -0.00107 0.00000 -0.00748 -0.00842 1.99397 A7 2.21266 0.00162 0.00000 0.01313 0.01219 2.22485 A8 2.00239 -0.00107 0.00000 -0.00732 -0.00826 1.99413 A9 2.06470 -0.00036 0.00000 0.00042 -0.00052 2.06418 A10 2.22015 -0.00001 0.00000 0.00091 0.00089 2.22104 A11 2.06510 0.00037 0.00000 0.00392 0.00389 2.06899 A12 1.99771 -0.00037 0.00000 -0.00456 -0.00459 1.99312 A13 2.07233 0.00001 0.00000 -0.00134 -0.00134 2.07099 A14 2.15687 0.00011 0.00000 0.00244 0.00244 2.15931 A15 2.05399 -0.00012 0.00000 -0.00110 -0.00110 2.05288 A16 2.11839 0.00007 0.00000 0.00076 0.00076 2.11915 A17 2.07621 -0.00006 0.00000 -0.00037 -0.00037 2.07583 A18 2.08858 -0.00001 0.00000 -0.00038 -0.00038 2.08820 A19 2.09593 0.00002 0.00000 0.00010 0.00010 2.09603 A20 2.08970 0.00002 0.00000 -0.00008 -0.00008 2.08962 A21 2.09756 -0.00005 0.00000 -0.00002 -0.00002 2.09754 A22 2.08383 -0.00006 0.00000 -0.00062 -0.00062 2.08322 A23 2.10061 0.00002 0.00000 0.00038 0.00038 2.10099 A24 2.09874 0.00004 0.00000 0.00024 0.00024 2.09898 A25 2.10311 0.00006 0.00000 0.00058 0.00058 2.10369 A26 2.09374 -0.00006 0.00000 -0.00031 -0.00031 2.09343 A27 2.08632 -0.00001 0.00000 -0.00026 -0.00026 2.08606 A28 2.11109 0.00003 0.00000 0.00031 0.00031 2.11139 A29 2.09229 0.00000 0.00000 0.00087 0.00086 2.09315 A30 2.07977 -0.00003 0.00000 -0.00114 -0.00114 2.07863 A31 2.15682 0.00013 0.00000 0.00237 0.00237 2.15918 A32 2.07238 -0.00000 0.00000 -0.00138 -0.00138 2.07100 A33 2.05399 -0.00013 0.00000 -0.00098 -0.00099 2.05300 A34 2.11109 0.00003 0.00000 0.00026 0.00026 2.11135 A35 2.09228 0.00000 0.00000 0.00075 0.00075 2.09303 A36 2.07977 -0.00003 0.00000 -0.00098 -0.00098 2.07879 A37 2.10310 0.00006 0.00000 0.00052 0.00052 2.10362 A38 2.08633 -0.00001 0.00000 -0.00027 -0.00027 2.08606 A39 2.09374 -0.00006 0.00000 -0.00024 -0.00024 2.09350 A40 2.08384 -0.00006 0.00000 -0.00055 -0.00055 2.08329 A41 2.09874 0.00004 0.00000 0.00027 0.00027 2.09901 A42 2.10060 0.00002 0.00000 0.00029 0.00029 2.10089 A43 2.09594 0.00002 0.00000 0.00009 0.00009 2.09603 A44 2.09755 -0.00004 0.00000 -0.00009 -0.00009 2.09746 A45 2.08970 0.00002 0.00000 -0.00001 -0.00001 2.08969 A46 2.11838 0.00007 0.00000 0.00069 0.00069 2.11906 A47 2.07621 -0.00006 0.00000 -0.00034 -0.00034 2.07587 A48 2.08859 -0.00001 0.00000 -0.00035 -0.00035 2.08824 D1 3.06485 0.00181 0.00000 0.06551 0.06561 3.13047 D2 0.01746 -0.00078 0.00000 -0.01894 -0.01907 -0.00161 D3 -0.10102 0.00162 0.00000 0.07913 0.07925 -0.02177 D4 3.13477 -0.00096 0.00000 -0.00533 -0.00543 3.12934 D5 -0.11608 -0.00004 0.00000 0.05118 0.05116 -0.06492 D6 3.02780 0.00001 0.00000 0.05061 0.05060 3.07840 D7 3.04899 0.00013 0.00000 0.03792 0.03793 3.08692 D8 -0.09031 0.00018 0.00000 0.03735 0.03737 -0.05294 D9 -0.00000 -0.00272 0.00000 0.00000 0.00000 0.00000 D10 3.05039 -0.00020 0.00000 0.08235 0.08228 3.13267 D11 3.05028 -0.00019 0.00000 0.08219 0.08212 3.13240 D12 -0.18251 0.00233 0.00000 0.16454 0.16439 -0.01812 D13 3.06505 0.00179 0.00000 0.06537 0.06546 3.13051 D14 -0.10093 0.00161 0.00000 0.07937 0.07949 -0.02144 D15 0.01755 -0.00078 0.00000 -0.01926 -0.01938 -0.00184 D16 3.13475 -0.00096 0.00000 -0.00526 -0.00536 3.12939 D17 3.02742 0.00002 0.00000 0.05302 0.05300 3.08043 D18 -0.11639 -0.00004 0.00000 0.05337 0.05335 -0.06303 D19 -0.09058 0.00019 0.00000 0.03938 0.03940 -0.05119 D20 3.04879 0.00013 0.00000 0.03973 0.03975 3.08854 D21 -3.13534 -0.00007 0.00000 -0.00302 -0.00302 -3.13837 D22 0.00215 -0.00005 0.00000 -0.00136 -0.00136 0.00079 D23 0.00834 -0.00001 0.00000 -0.00336 -0.00336 0.00498 D24 -3.13735 0.00000 0.00000 -0.00170 -0.00169 -3.13905 D25 3.13413 0.00007 0.00000 0.00400 0.00400 3.13812 D26 -0.01733 0.00008 0.00000 0.00835 0.00835 -0.00898 D27 -0.00966 0.00001 0.00000 0.00435 0.00435 -0.00532 D28 3.12206 0.00002 0.00000 0.00869 0.00870 3.13076 D29 -0.00211 0.00001 0.00000 0.00054 0.00054 -0.00157 D30 3.13968 0.00001 0.00000 0.00059 0.00059 3.14028 D31 -3.13958 -0.00001 0.00000 -0.00113 -0.00113 -3.14071 D32 0.00222 -0.00001 0.00000 -0.00108 -0.00108 0.00114 D33 -0.00303 -0.00001 0.00000 0.00138 0.00138 -0.00165 D34 -3.14005 -0.00001 0.00000 -0.00053 -0.00053 -3.14058 D35 3.13836 -0.00000 0.00000 0.00133 0.00133 3.13969 D36 0.00134 -0.00000 0.00000 -0.00058 -0.00058 0.00076 D37 0.00168 0.00000 0.00000 -0.00039 -0.00039 0.00130 D38 -3.13422 -0.00000 0.00000 -0.00321 -0.00321 -3.13743 D39 3.13871 0.00000 0.00000 0.00152 0.00152 3.14023 D40 0.00281 -0.00000 0.00000 -0.00130 -0.00130 0.00151 D41 0.00482 -0.00000 0.00000 -0.00254 -0.00255 0.00228 D42 -3.12698 -0.00001 0.00000 -0.00687 -0.00687 -3.13385 D43 3.14075 0.00000 0.00000 0.00026 0.00026 3.14101 D44 0.00895 -0.00001 0.00000 -0.00407 -0.00406 0.00489 D45 3.13428 0.00006 0.00000 0.00377 0.00377 3.13804 D46 -0.01715 0.00007 0.00000 0.00780 0.00780 -0.00935 D47 -0.00959 0.00001 0.00000 0.00433 0.00433 -0.00526 D48 3.12218 0.00002 0.00000 0.00836 0.00836 3.13054 D49 -3.13549 -0.00006 0.00000 -0.00279 -0.00279 -3.13828 D50 0.00209 -0.00005 0.00000 -0.00123 -0.00123 0.00086 D51 0.00826 -0.00001 0.00000 -0.00333 -0.00333 0.00493 D52 -3.13735 0.00000 0.00000 -0.00176 -0.00176 -3.13911 D53 0.00480 -0.00000 0.00000 -0.00249 -0.00249 0.00230 D54 3.14075 0.00000 0.00000 0.00007 0.00006 3.14082 D55 -3.12703 -0.00001 0.00000 -0.00650 -0.00650 -3.13354 D56 0.00892 -0.00001 0.00000 -0.00395 -0.00395 0.00497 D57 0.00165 0.00000 0.00000 -0.00048 -0.00048 0.00117 D58 3.13869 0.00000 0.00000 0.00151 0.00151 3.14020 D59 -3.13428 -0.00000 0.00000 -0.00305 -0.00305 -3.13733 D60 0.00276 -0.00000 0.00000 -0.00106 -0.00106 0.00170 D61 -0.00299 -0.00001 0.00000 0.00148 0.00148 -0.00151 D62 3.13835 0.00000 0.00000 0.00144 0.00144 3.13979 D63 -3.14003 -0.00001 0.00000 -0.00051 -0.00051 -3.14054 D64 0.00132 0.00000 0.00000 -0.00056 -0.00056 0.00076 D65 -0.00209 0.00001 0.00000 0.00047 0.00047 -0.00162 D66 -3.13964 -0.00000 0.00000 -0.00110 -0.00110 -3.14074 D67 3.13974 0.00000 0.00000 0.00052 0.00052 3.14026 D68 0.00220 -0.00001 0.00000 -0.00106 -0.00106 0.00114 Item Value Threshold Converged? Maximum Force 0.002375 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.409683 0.001800 NO RMS Displacement 0.108032 0.001200 NO Predicted change in Energy=-5.288153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233866 -0.002424 0.151582 2 6 0 1.016584 -0.002392 -0.366904 3 6 0 2.276756 0.000040 0.360642 4 6 0 2.452855 0.002759 1.702833 5 6 0 3.722211 -0.007699 2.429317 6 6 0 3.696539 0.072853 3.835494 7 6 0 4.871090 0.071363 4.584502 8 6 0 6.108512 -0.012959 3.945153 9 6 0 6.155101 -0.097591 2.549730 10 6 0 4.982414 -0.096509 1.802352 11 1 0 5.045455 -0.170520 0.720771 12 1 0 7.113723 -0.167582 2.042093 13 1 0 7.027451 -0.015443 4.524861 14 1 0 4.819283 0.135886 5.668222 15 1 0 2.735904 0.139704 4.341373 16 1 0 1.571769 0.023783 2.343508 17 6 0 -1.497602 0.008078 -0.584584 18 6 0 -1.584386 0.096227 -1.989476 19 6 0 -2.817870 0.097300 -2.631611 20 6 0 -4.003167 0.013345 -1.893648 21 6 0 -3.938431 -0.070438 -0.502278 22 6 0 -2.702648 -0.071903 0.140636 23 1 0 -2.660616 -0.138299 1.225543 24 1 0 -4.851229 -0.134518 0.084236 25 1 0 -4.964636 0.015837 -2.399710 26 1 0 -2.857333 0.166955 -3.715647 27 1 0 -0.679014 0.169985 -2.584555 28 1 0 -0.348280 -0.021271 1.234988 29 1 0 1.125668 0.004744 -1.449794 30 1 0 3.160102 -0.009311 -0.275125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353681 0.000000 3 C 2.519312 1.455116 0.000000 4 C 3.102399 2.519269 1.353697 0.000000 5 C 4.564937 3.890925 2.523652 1.462584 0.000000 6 C 5.387481 4.984774 3.754421 2.469798 1.408715 7 C 6.761420 6.275275 4.957484 3.762523 2.443562 8 C 7.390335 6.672457 5.247022 4.288598 2.827051 9 C 6.824886 5.909329 4.454570 3.799201 2.437526 10 C 5.472063 4.521321 3.067317 2.533461 1.410350 11 H 5.312576 4.176495 2.797227 2.777777 2.167168 12 H 7.588700 6.557870 5.123634 4.676302 3.417288 13 H 8.476583 7.749842 6.317441 5.375044 3.913563 14 H 7.482430 7.134591 5.886706 4.619741 3.422672 15 H 5.137516 5.014392 4.009556 2.657209 2.156498 16 H 2.839991 2.766813 2.104598 1.089596 2.152383 17 C 1.462559 2.523613 3.890924 4.564911 6.027461 18 C 2.533331 3.067167 4.521142 5.471856 6.906266 19 C 3.799103 4.454421 5.909166 6.824726 8.270228 20 C 4.288455 5.246817 6.672288 7.390197 8.852679 21 C 3.762441 4.957331 6.275201 6.761391 8.202659 22 C 2.469784 3.754346 4.984781 5.387508 6.820630 23 H 2.657249 4.009509 5.014463 5.137635 6.496662 24 H 4.619743 5.886613 7.134611 7.482536 8.889283 25 H 5.374906 6.317248 7.749681 8.476450 9.938882 26 H 4.676188 5.123475 6.557657 7.588478 9.004526 27 H 2.777467 2.796916 4.176079 5.312087 6.673924 28 H 1.089594 2.104584 2.766903 2.840038 4.242111 29 H 2.100663 1.088393 2.145391 3.420598 4.667943 30 H 3.420693 2.145493 1.088387 2.100634 2.762242 6 7 8 9 10 6 C 0.000000 7 C 1.393049 0.000000 8 C 2.415989 1.395382 0.000000 9 C 2.779706 2.411955 1.398764 0.000000 10 C 2.411602 2.789433 2.422122 1.390600 0.000000 11 H 3.402984 3.875220 3.398758 2.140496 1.085941 12 H 3.866684 3.398579 2.157776 1.086991 2.145927 13 H 3.402646 2.158931 1.086515 2.160761 3.405995 14 H 2.150214 1.086875 2.157135 3.400576 3.876283 15 H 1.087751 2.150070 3.399232 3.867454 3.398416 16 H 2.596743 3.988713 4.811304 4.589574 3.455405 17 C 6.820585 8.202663 8.852792 8.270365 6.906447 18 C 7.862505 9.213630 9.716606 8.974498 7.585379 19 C 9.179409 10.544812 11.088114 10.363323 8.974520 20 C 9.597503 10.987366 11.676401 11.088116 9.716643 21 C 8.782343 10.173647 10.987447 10.544898 9.213765 22 C 7.390705 8.782367 9.597622 9.179548 7.862702 23 H 6.875307 8.249434 9.182026 8.914707 7.664879 24 H 9.336984 10.715328 11.620558 11.279154 9.982680 25 H 10.672252 12.063325 12.762160 12.172032 10.798785 26 H 9.999091 11.341523 11.794347 10.979476 9.590588 27 H 7.769937 9.066904 9.420247 8.552052 7.167129 28 H 4.809579 6.202390 7.002516 6.635385 5.361331 29 H 5.877778 7.102489 7.344011 6.426652 5.045909 30 H 4.146288 5.152666 5.148193 4.117963 2.764840 11 12 13 14 15 11 H 0.000000 12 H 2.454309 0.000000 13 H 4.292255 2.488921 0.000000 14 H 4.962087 4.301786 2.491221 0.000000 15 H 4.305696 4.954434 4.298269 2.470023 0.000000 16 H 3.838948 5.553442 5.875738 4.648939 2.315191 17 C 6.674387 9.004732 9.938989 8.889148 6.496533 18 C 7.167384 9.590633 10.798740 9.982429 7.664623 19 C 8.552314 10.979535 12.172022 11.278954 8.914521 20 C 9.420539 11.794406 12.762155 11.620349 9.181858 21 C 9.067308 11.341665 12.063403 10.715185 8.249355 22 C 7.770417 9.999291 10.672368 9.336853 6.875231 23 H 7.722653 9.808431 10.235196 8.704106 6.237636 24 H 9.917198 12.124123 12.682127 11.170175 8.704194 25 H 10.486852 12.870509 13.847772 12.681917 10.235030 26 H 9.069166 11.518917 12.870439 12.123877 9.808191 27 H 6.618963 9.068989 10.486552 9.916690 7.722114 28 H 5.420247 7.506951 8.076181 6.810431 4.380380 29 H 4.484061 6.933958 8.398092 8.020358 6.012377 30 H 2.138307 4.585376 6.164113 6.172304 4.638340 16 17 18 19 20 16 H 0.000000 17 C 4.242053 0.000000 18 C 5.361093 1.410328 0.000000 19 C 6.635220 2.437496 1.390618 0.000000 20 C 7.002393 2.826930 2.422096 1.398773 0.000000 21 C 6.202393 2.443478 2.789455 2.412022 1.395393 22 C 4.809620 1.408714 2.411670 2.779794 2.415973 23 H 4.380549 2.156522 3.398473 3.867541 3.399234 24 H 6.810600 3.422640 3.876311 3.400605 2.157104 25 H 8.076062 3.913447 3.406001 2.160792 1.086521 26 H 7.506718 3.417261 2.145941 1.086989 2.157825 27 H 5.419705 2.167068 1.085937 2.140608 3.398806 28 H 2.217530 2.152358 3.455276 4.589501 4.811212 29 H 3.819491 2.762271 2.764782 4.117857 5.148012 30 H 3.062864 4.668005 5.045820 6.426549 7.343878 21 22 23 24 25 21 C 0.000000 22 C 1.393018 0.000000 23 H 2.150065 1.087750 0.000000 24 H 1.086879 2.150233 2.470097 0.000000 25 H 2.158886 3.402594 4.298223 2.491075 0.000000 26 H 3.398657 3.866769 4.954517 4.301816 2.489026 27 H 3.875239 3.402979 4.305651 4.962111 4.292376 28 H 3.988695 2.596770 2.315315 4.649043 5.875640 29 H 5.152527 4.146244 4.638301 6.172190 6.163949 30 H 7.102429 5.877806 6.012437 8.020364 8.397967 26 27 28 29 30 26 H 0.000000 27 H 2.454477 0.000000 28 H 5.553339 3.838603 0.000000 29 H 4.585270 2.138191 3.062884 0.000000 30 H 6.933815 4.483795 3.819598 2.349248 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3627838 0.1523076 0.1431549 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 872.9561458294 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000756 0.002559 0.001290 Rot= 1.000000 -0.000244 -0.000000 0.000401 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.110988238 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322555 -0.000540283 0.000329407 2 6 -0.000112235 0.001406971 0.000000743 3 6 0.000047590 -0.001379823 0.000150273 4 6 -0.000424094 0.000528873 -0.000122635 5 6 0.000251642 0.000021501 0.000073885 6 6 -0.000016823 -0.000022616 -0.000023177 7 6 -0.000005816 0.000003513 0.000024666 8 6 -0.000011725 -0.000012533 -0.000039619 9 6 0.000085305 -0.000013255 0.000059472 10 6 -0.000139373 0.000036398 -0.000043935 11 1 -0.000044525 0.000029469 -0.000025282 12 1 0.000004311 -0.000001073 0.000002364 13 1 0.000002987 0.000005569 0.000007350 14 1 0.000008658 0.000001472 0.000004005 15 1 -0.000001177 -0.000001750 -0.000006722 16 1 -0.000213141 -0.000081949 -0.000172183 17 6 -0.000172304 -0.000041503 -0.000175815 18 6 0.000076206 -0.000024827 0.000099774 19 6 -0.000080621 0.000025404 -0.000023838 20 6 0.000031723 -0.000004072 -0.000020975 21 6 -0.000034446 -0.000000666 0.000002873 22 6 0.000036497 0.000032869 -0.000002243 23 1 0.000007961 0.000002466 -0.000003089 24 1 -0.000002575 -0.000000135 -0.000002268 25 1 -0.000001777 -0.000002614 -0.000003717 26 1 -0.000009547 -0.000003034 -0.000003105 27 1 0.000034388 -0.000029722 0.000011167 28 1 0.000257868 0.000078824 0.000100848 29 1 -0.000018258 -0.000135574 -0.000136202 30 1 0.000120746 0.000122097 -0.000062023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406971 RMS 0.000243577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976101 RMS 0.000167815 Search for a local minimum. Step number 2 out of a maximum of 157 on scan point 31 out of 31 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= -5.23D-04 DEPred=-5.29D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.2105D+00 8.5084D-01 Trust test= 9.90D-01 RLast= 2.84D-01 DXMaxT set to 8.51D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00197 0.01263 0.01572 0.01642 Eigenvalues --- 0.01751 0.01757 0.01762 0.01763 0.01923 Eigenvalues --- 0.02030 0.02094 0.02156 0.02223 0.02258 Eigenvalues --- 0.02389 0.02426 0.02512 0.02580 0.02619 Eigenvalues --- 0.02656 0.02694 0.02705 0.02789 0.02847 Eigenvalues --- 0.03182 0.11471 0.12013 0.12158 0.13166 Eigenvalues --- 0.13943 0.14248 0.14469 0.14862 0.15574 Eigenvalues --- 0.15775 0.15960 0.15999 0.16009 0.16054 Eigenvalues --- 0.17062 0.19281 0.20683 0.21613 0.21817 Eigenvalues --- 0.22024 0.22061 0.22296 0.22461 0.23157 Eigenvalues --- 0.23811 0.24821 0.32150 0.32501 0.32762 Eigenvalues --- 0.33800 0.34518 0.34789 0.34799 0.34807 Eigenvalues --- 0.34813 0.34817 0.34822 0.34830 0.34851 Eigenvalues --- 0.34873 0.34901 0.35066 0.35338 0.36039 Eigenvalues --- 0.37988 0.38367 0.38531 0.40272 0.40727 Eigenvalues --- 0.41898 0.42127 0.43196 0.44205 0.47366 Eigenvalues --- 0.49457 0.60836 0.641791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-3.57376436D-05 EMin= 1.56110904D-03 Quartic linear search produced a step of 0.07987. Iteration 1 RMS(Cart)= 0.05110237 RMS(Int)= 0.00070646 Iteration 2 RMS(Cart)= 0.00119291 RMS(Int)= 0.00001758 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001758 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55809 -0.00031 0.00002 -0.00026 -0.00024 2.55785 R2 2.76384 0.00016 -0.00007 0.00038 0.00032 2.76415 R3 2.05903 0.00007 -0.00004 -0.00002 -0.00006 2.05898 R4 2.74977 -0.00038 0.00000 0.00001 0.00001 2.74979 R5 2.05676 0.00013 -0.00006 0.00012 0.00006 2.05683 R6 2.55812 -0.00032 0.00003 -0.00034 -0.00031 2.55781 R7 2.05675 0.00013 -0.00006 0.00020 0.00014 2.05690 R8 2.76388 0.00013 -0.00006 0.00026 0.00020 2.76408 R9 2.05904 0.00007 -0.00004 0.00002 -0.00002 2.05902 R10 2.66209 -0.00003 -0.00000 -0.00003 -0.00003 2.66206 R11 2.66517 -0.00010 0.00001 -0.00011 -0.00011 2.66507 R12 2.63248 0.00002 -0.00001 -0.00001 -0.00002 2.63246 R13 2.05555 -0.00000 -0.00003 -0.00000 -0.00003 2.05552 R14 2.63689 0.00002 -0.00006 0.00004 -0.00002 2.63687 R15 2.05390 0.00000 -0.00003 0.00002 -0.00001 2.05389 R16 2.64328 -0.00001 -0.00002 0.00003 0.00001 2.64329 R17 2.05322 0.00001 -0.00000 0.00002 0.00001 2.05323 R18 2.62785 0.00009 -0.00004 0.00007 0.00004 2.62789 R19 2.05412 0.00000 -0.00003 0.00002 -0.00001 2.05411 R20 2.05213 0.00002 -0.00003 0.00001 -0.00003 2.05210 R21 2.66513 -0.00008 0.00000 -0.00011 -0.00011 2.66503 R22 2.66208 -0.00003 -0.00000 0.00001 0.00001 2.66210 R23 2.62789 0.00007 -0.00003 0.00010 0.00007 2.62795 R24 2.05212 0.00002 -0.00004 0.00003 -0.00001 2.05211 R25 2.64330 -0.00002 -0.00002 -0.00002 -0.00004 2.64326 R26 2.05411 0.00000 -0.00003 0.00003 0.00000 2.05411 R27 2.63691 0.00002 -0.00005 0.00000 -0.00005 2.63686 R28 2.05323 0.00000 -0.00000 0.00001 0.00001 2.05323 R29 2.63242 0.00004 -0.00001 0.00009 0.00008 2.63250 R30 2.05390 0.00000 -0.00003 0.00000 -0.00002 2.05388 R31 2.05555 -0.00000 -0.00003 0.00002 -0.00001 2.05554 A1 2.22103 -0.00002 0.00007 0.00118 0.00125 2.22228 A2 2.06899 -0.00026 0.00031 -0.00211 -0.00181 2.06718 A3 1.99311 0.00028 -0.00037 0.00097 0.00060 1.99371 A4 2.22494 -0.00098 0.00098 -0.00451 -0.00361 2.22133 A5 2.06424 0.00046 -0.00004 0.00235 0.00222 2.06647 A6 1.99397 0.00052 -0.00067 0.00218 0.00142 1.99539 A7 2.22485 -0.00095 0.00097 -0.00443 -0.00354 2.22131 A8 1.99413 0.00050 -0.00066 0.00209 0.00134 1.99547 A9 2.06418 0.00046 -0.00004 0.00235 0.00223 2.06641 A10 2.22104 -0.00004 0.00007 0.00109 0.00115 2.22219 A11 2.06899 -0.00025 0.00031 -0.00228 -0.00198 2.06701 A12 1.99312 0.00029 -0.00037 0.00124 0.00086 1.99398 A13 2.07099 0.00008 -0.00011 -0.00002 -0.00012 2.07086 A14 2.15931 -0.00014 0.00020 -0.00018 0.00002 2.15933 A15 2.05288 0.00006 -0.00009 0.00019 0.00011 2.05299 A16 2.11915 -0.00002 0.00006 -0.00008 -0.00002 2.11913 A17 2.07583 0.00000 -0.00003 -0.00015 -0.00018 2.07566 A18 2.08820 0.00002 -0.00003 0.00023 0.00020 2.08840 A19 2.09603 -0.00001 0.00001 -0.00008 -0.00007 2.09596 A20 2.08962 0.00002 -0.00001 0.00026 0.00025 2.08988 A21 2.09754 -0.00000 -0.00000 -0.00018 -0.00018 2.09735 A22 2.08322 0.00002 -0.00005 0.00015 0.00010 2.08332 A23 2.10099 -0.00001 0.00003 -0.00020 -0.00017 2.10081 A24 2.09898 -0.00000 0.00002 0.00005 0.00007 2.09905 A25 2.10369 -0.00003 0.00005 -0.00012 -0.00007 2.10362 A26 2.09343 0.00001 -0.00002 -0.00003 -0.00005 2.09338 A27 2.08606 0.00002 -0.00002 0.00015 0.00013 2.08618 A28 2.11139 -0.00001 0.00002 -0.00006 -0.00004 2.11135 A29 2.09315 -0.00004 0.00007 -0.00006 0.00001 2.09316 A30 2.07863 0.00005 -0.00009 0.00013 0.00004 2.07867 A31 2.15918 -0.00010 0.00019 0.00040 0.00059 2.15977 A32 2.07100 0.00007 -0.00011 -0.00029 -0.00040 2.07060 A33 2.05300 0.00003 -0.00008 -0.00010 -0.00018 2.05282 A34 2.11135 -0.00000 0.00002 -0.00001 0.00001 2.11137 A35 2.09303 -0.00003 0.00006 0.00034 0.00040 2.09343 A36 2.07879 0.00003 -0.00008 -0.00032 -0.00040 2.07839 A37 2.10362 -0.00001 0.00004 0.00010 0.00014 2.10376 A38 2.08606 0.00002 -0.00002 0.00000 -0.00002 2.08603 A39 2.09350 -0.00000 -0.00002 -0.00009 -0.00011 2.09339 A40 2.08329 0.00000 -0.00004 -0.00003 -0.00008 2.08321 A41 2.09901 -0.00000 0.00002 -0.00022 -0.00020 2.09881 A42 2.10089 0.00000 0.00002 0.00026 0.00028 2.10117 A43 2.09603 -0.00001 0.00001 -0.00013 -0.00012 2.09591 A44 2.09746 0.00000 -0.00001 0.00018 0.00017 2.09764 A45 2.08969 0.00001 -0.00000 -0.00006 -0.00006 2.08964 A46 2.11906 -0.00001 0.00005 0.00019 0.00024 2.11930 A47 2.07587 -0.00000 -0.00003 -0.00017 -0.00020 2.07567 A48 2.08824 0.00001 -0.00003 -0.00001 -0.00004 2.08821 D1 3.13047 0.00022 0.00524 0.00375 0.00900 3.13947 D2 -0.00161 -0.00009 -0.00152 0.00052 -0.00101 -0.00262 D3 -0.02177 0.00027 0.00633 0.00899 0.01533 -0.00643 D4 3.12934 -0.00005 -0.00043 0.00577 0.00532 3.13467 D5 -0.06492 0.00007 0.00409 0.03731 0.04140 -0.02352 D6 3.07840 0.00007 0.00404 0.03645 0.04049 3.11889 D7 3.08692 0.00003 0.00303 0.03228 0.03531 3.12223 D8 -0.05294 0.00004 0.00298 0.03141 0.03440 -0.01855 D9 0.00000 -0.00041 0.00000 0.00000 -0.00000 0.00000 D10 3.13267 -0.00011 0.00657 0.00207 0.00863 3.14130 D11 3.13240 -0.00010 0.00656 0.00312 0.00967 -3.14111 D12 -0.01812 0.00020 0.01313 0.00519 0.01830 0.00018 D13 3.13051 0.00022 0.00523 0.00296 0.00820 3.13871 D14 -0.02144 0.00026 0.00635 0.00820 0.01456 -0.00688 D15 -0.00184 -0.00009 -0.00155 0.00082 -0.00074 -0.00258 D16 3.12939 -0.00005 -0.00043 0.00606 0.00562 3.13502 D17 3.08043 0.00007 0.00423 0.03466 0.03890 3.11932 D18 -0.06303 0.00007 0.00426 0.03572 0.03999 -0.02305 D19 -0.05119 0.00003 0.00315 0.02963 0.03278 -0.01841 D20 3.08854 0.00003 0.00317 0.03069 0.03387 3.12241 D21 -3.13837 -0.00001 -0.00024 -0.00178 -0.00202 -3.14038 D22 0.00079 -0.00000 -0.00011 -0.00044 -0.00054 0.00025 D23 0.00498 -0.00001 -0.00027 -0.00277 -0.00304 0.00194 D24 -3.13905 -0.00000 -0.00014 -0.00143 -0.00157 -3.14062 D25 3.13812 0.00001 0.00032 0.00192 0.00224 3.14036 D26 -0.00898 0.00002 0.00067 0.00490 0.00557 -0.00341 D27 -0.00532 0.00001 0.00035 0.00297 0.00332 -0.00200 D28 3.13076 0.00002 0.00069 0.00596 0.00665 3.13741 D29 -0.00157 -0.00000 0.00004 0.00085 0.00089 -0.00068 D30 3.14028 0.00000 0.00005 0.00075 0.00079 3.14107 D31 -3.14071 -0.00000 -0.00009 -0.00050 -0.00059 -3.14130 D32 0.00114 -0.00000 -0.00009 -0.00060 -0.00069 0.00045 D33 -0.00165 0.00001 0.00011 0.00096 0.00107 -0.00058 D34 -3.14058 -0.00000 -0.00004 -0.00057 -0.00061 -3.14119 D35 3.13969 0.00000 0.00011 0.00106 0.00117 3.14086 D36 0.00076 -0.00000 -0.00005 -0.00047 -0.00052 0.00025 D37 0.00130 -0.00000 -0.00003 -0.00076 -0.00079 0.00051 D38 -3.13743 -0.00001 -0.00026 -0.00239 -0.00264 -3.14007 D39 3.14023 0.00001 0.00012 0.00077 0.00090 3.14112 D40 0.00151 -0.00000 -0.00010 -0.00086 -0.00096 0.00055 D41 0.00228 -0.00001 -0.00020 -0.00126 -0.00146 0.00081 D42 -3.13385 -0.00001 -0.00055 -0.00422 -0.00477 -3.13861 D43 3.14101 -0.00000 0.00002 0.00036 0.00038 3.14139 D44 0.00489 -0.00001 -0.00032 -0.00260 -0.00292 0.00197 D45 3.13804 0.00001 0.00030 0.00190 0.00220 3.14024 D46 -0.00935 0.00002 0.00062 0.00488 0.00550 -0.00384 D47 -0.00526 0.00001 0.00035 0.00276 0.00310 -0.00216 D48 3.13054 0.00001 0.00067 0.00574 0.00640 3.13694 D49 -3.13828 -0.00001 -0.00022 -0.00179 -0.00201 -3.14029 D50 0.00086 -0.00000 -0.00010 -0.00056 -0.00066 0.00020 D51 0.00493 -0.00000 -0.00027 -0.00260 -0.00286 0.00207 D52 -3.13911 0.00000 -0.00014 -0.00137 -0.00151 -3.14062 D53 0.00230 -0.00001 -0.00020 -0.00125 -0.00144 0.00086 D54 3.14082 0.00000 0.00001 0.00048 0.00049 3.14130 D55 -3.13354 -0.00002 -0.00052 -0.00420 -0.00472 -3.13826 D56 0.00497 -0.00001 -0.00032 -0.00248 -0.00279 0.00218 D57 0.00117 0.00000 -0.00004 -0.00052 -0.00056 0.00061 D58 3.14020 0.00001 0.00012 0.00083 0.00095 3.14115 D59 -3.13733 -0.00001 -0.00024 -0.00226 -0.00250 -3.13983 D60 0.00170 -0.00000 -0.00008 -0.00090 -0.00099 0.00071 D61 -0.00151 0.00000 0.00012 0.00069 0.00081 -0.00070 D62 3.13979 -0.00000 0.00011 0.00095 0.00107 3.14086 D63 -3.14054 -0.00000 -0.00004 -0.00067 -0.00071 -3.14124 D64 0.00076 -0.00000 -0.00004 -0.00040 -0.00045 0.00032 D65 -0.00162 -0.00000 0.00004 0.00091 0.00095 -0.00067 D66 -3.14074 -0.00000 -0.00009 -0.00032 -0.00041 -3.14115 D67 3.14026 -0.00000 0.00004 0.00065 0.00069 3.14095 D68 0.00114 -0.00000 -0.00008 -0.00059 -0.00067 0.00047 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.195429 0.001800 NO RMS Displacement 0.051324 0.001200 NO Predicted change in Energy=-2.081153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224848 0.004021 0.143983 2 6 0 1.023693 0.001791 -0.378752 3 6 0 2.283743 -0.001273 0.349020 4 6 0 2.454840 -0.002499 1.691694 5 6 0 3.720786 -0.008931 2.424362 6 6 0 3.686458 0.018364 3.832379 7 6 0 4.857092 0.015327 4.587468 8 6 0 6.099152 -0.016035 3.952358 9 6 0 6.154486 -0.044958 2.554984 10 6 0 4.985668 -0.042002 1.801538 11 1 0 5.055641 -0.067672 0.718172 12 1 0 7.116993 -0.070944 2.050558 13 1 0 7.015050 -0.018910 4.536869 14 1 0 4.798853 0.037328 5.672556 15 1 0 2.722007 0.043173 4.334759 16 1 0 1.569965 0.005503 2.327409 17 6 0 -1.492175 0.009573 -0.586372 18 6 0 -1.585495 0.041088 -1.993199 19 6 0 -2.822545 0.043113 -2.628511 20 6 0 -4.004996 0.014838 -1.881838 21 6 0 -3.933780 -0.014812 -0.488607 22 6 0 -2.694395 -0.016948 0.147424 23 1 0 -2.647246 -0.040564 1.233889 24 1 0 -4.844112 -0.036296 0.104787 25 1 0 -4.969044 0.016964 -2.382979 26 1 0 -2.866982 0.067991 -3.714307 27 1 0 -0.682532 0.066568 -2.595906 28 1 0 -0.333521 -0.002623 1.228094 29 1 0 1.131455 0.001799 -1.461830 30 1 0 3.168125 -0.002972 -0.285502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353555 0.000000 3 C 2.516962 1.455124 0.000000 4 C 3.094540 2.516931 1.353532 0.000000 5 C 4.557227 3.889970 2.524321 1.462690 0.000000 6 C 5.376131 4.982390 3.755234 2.469787 1.408700 7 C 6.750615 6.273633 4.958513 3.762532 2.443524 8 C 7.382214 6.672264 5.248010 4.288565 2.826915 9 C 6.819914 5.910501 4.455428 3.799271 2.437470 10 C 5.468005 4.522480 3.067876 2.533519 1.410294 11 H 5.312098 4.179075 2.797159 2.777797 2.167111 12 H 7.585728 6.560117 5.124489 4.676446 3.417280 13 H 8.468418 7.749846 6.318518 5.375018 3.913434 14 H 7.470194 7.132420 5.887895 4.619875 3.422738 15 H 5.123290 5.010306 4.010009 2.656927 2.156361 16 H 2.826429 2.760748 2.103223 1.089587 2.153053 17 C 1.462726 2.524433 3.890069 4.557264 6.019952 18 C 2.533827 3.068525 4.523139 5.468513 6.904633 19 C 3.799510 4.456083 5.911162 6.820340 8.267370 20 C 4.288775 5.248538 6.672723 7.382405 8.844864 21 C 3.762540 4.958719 6.273707 6.750432 8.190104 22 C 2.469639 3.755182 4.982243 5.375834 6.807279 23 H 2.656670 4.009763 5.009909 5.122725 6.478430 24 H 4.619606 5.887818 7.132124 7.469546 8.873480 25 H 5.375230 6.319024 7.750295 8.468612 9.930979 26 H 4.676683 5.125199 6.560898 7.586277 9.004879 27 H 2.778557 2.798424 4.180428 5.313321 6.678173 28 H 1.089565 2.103332 2.760951 2.826638 4.227115 29 H 2.101951 1.088426 2.146381 3.419953 4.669822 30 H 3.420054 2.146464 1.088463 2.101923 2.765652 6 7 8 9 10 6 C 0.000000 7 C 1.393038 0.000000 8 C 2.415920 1.395372 0.000000 9 C 2.779733 2.412024 1.398768 0.000000 10 C 2.411618 2.789485 2.422095 1.390621 0.000000 11 H 3.402991 3.875276 3.398755 2.140527 1.085927 12 H 3.866709 3.398605 2.157744 1.086987 2.146019 13 H 3.402532 2.158823 1.086523 2.160814 3.406019 14 H 2.150357 1.086872 2.157013 3.400554 3.876334 15 H 1.087734 2.150168 3.399241 3.867464 3.398326 16 H 2.597045 3.989131 4.811908 4.590444 3.456273 17 C 6.807618 8.190351 8.844714 8.266953 6.904145 18 C 7.856930 9.209385 9.716311 8.977788 7.588617 19 C 9.171195 10.537929 11.086388 10.366458 8.977793 20 C 9.581792 10.972170 11.667587 11.086210 9.716096 21 C 8.760140 10.151201 10.971868 10.537432 9.208803 22 C 7.368542 8.760136 9.581439 9.170596 7.856213 23 H 6.846271 8.219775 9.159156 8.900326 7.653992 24 H 9.309594 10.686929 11.599967 11.268217 9.975147 25 H 10.655908 12.047410 12.753138 12.170466 10.798609 26 H 9.995124 11.339469 11.797303 10.986521 9.596914 27 H 7.772595 9.071435 9.427503 8.560895 7.174803 28 H 4.789882 6.182895 6.985777 6.622437 5.350155 29 H 5.878517 7.104545 7.347908 6.431782 5.050391 30 H 4.150430 5.157401 5.152722 4.121708 2.767801 11 12 13 14 15 11 H 0.000000 12 H 2.454473 0.000000 13 H 4.292332 2.488945 0.000000 14 H 4.962144 4.301670 2.490878 0.000000 15 H 4.305558 4.954443 4.298246 2.470430 0.000000 16 H 3.839913 5.554459 5.876331 4.649381 2.314752 17 C 6.676952 9.004313 9.930825 8.874231 6.479043 18 C 7.174123 9.596761 10.798832 9.976157 7.654909 19 C 8.560278 10.986406 12.170653 11.269137 8.901078 20 C 9.426664 11.797023 12.753132 11.600738 9.159665 21 C 9.070215 11.338876 12.047088 10.687447 8.219960 22 C 7.771189 9.994407 10.655541 9.310144 6.846518 23 H 7.720178 9.798379 10.211274 8.669038 6.200910 24 H 9.918786 12.118385 12.660308 11.135181 8.668630 25 H 10.493741 12.873860 13.838501 12.661116 10.211805 26 H 9.079274 11.529646 12.874161 12.119371 9.799229 27 H 6.627802 9.079710 10.494597 9.920378 7.721759 28 H 5.413624 7.496085 8.059142 6.789411 4.357720 29 H 4.489595 6.940376 8.402471 8.021878 6.010991 30 H 2.138753 4.588611 6.168821 6.177326 4.641979 16 17 18 19 20 16 H 0.000000 17 C 4.226918 0.000000 18 C 5.350312 1.410271 0.000000 19 C 6.622439 2.437487 1.390654 0.000000 20 C 6.985559 2.827106 2.422205 1.398754 0.000000 21 C 6.182360 2.443684 2.789510 2.411927 1.395365 22 C 4.789322 1.408720 2.411492 2.779541 2.415904 23 H 4.356923 2.156398 3.398246 3.867281 3.399163 24 H 6.788385 3.422760 3.876353 3.400582 2.157176 25 H 8.058941 3.913626 3.406011 2.160655 1.086525 26 H 7.496181 3.417234 2.145960 1.086990 2.157741 27 H 5.414471 2.167256 1.085931 2.140389 3.398726 28 H 2.198140 2.152885 3.456310 4.590287 4.811622 29 H 3.814529 2.765849 2.768703 4.122738 5.153611 30 H 3.062922 4.670019 5.051245 6.432724 7.348624 21 22 23 24 25 21 C 0.000000 22 C 1.393060 0.000000 23 H 2.150076 1.087744 0.000000 24 H 1.086867 2.150227 2.470043 0.000000 25 H 2.159034 3.402664 4.298347 2.491470 0.000000 26 H 3.398538 3.866519 4.954262 4.301790 2.488715 27 H 3.875300 3.403002 4.305683 4.962163 4.292084 28 H 3.988618 2.596493 2.314043 4.648481 5.876079 29 H 5.157912 4.150564 4.641904 6.177632 6.169671 30 H 7.104819 5.878500 6.010699 8.021807 8.403174 26 27 28 29 30 26 H 0.000000 27 H 2.454107 0.000000 28 H 5.554344 3.840517 0.000000 29 H 4.589720 2.140297 3.062983 0.000000 30 H 6.941488 4.491143 3.814775 2.351977 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3538556 0.1526153 0.1433315 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.1444585590 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= 0.000323 0.000484 -0.000519 Rot= 1.000000 -0.000052 0.000005 0.000061 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111012974 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065104 -0.000190684 0.000018674 2 6 -0.000051411 0.000186206 0.000017588 3 6 0.000024342 -0.000214650 0.000024447 4 6 -0.000105633 0.000189550 -0.000018138 5 6 0.000073543 0.000000647 0.000013590 6 6 -0.000023483 0.000001572 -0.000027930 7 6 0.000010334 -0.000004777 0.000014695 8 6 0.000004245 -0.000000898 -0.000012038 9 6 0.000053623 -0.000000575 0.000050470 10 6 -0.000079748 0.000005659 -0.000035231 11 1 -0.000030859 0.000014705 -0.000031388 12 1 0.000000024 -0.000002346 -0.000008607 13 1 0.000007556 0.000001316 -0.000007031 14 1 -0.000015719 0.000001266 0.000003482 15 1 -0.000000562 -0.000000754 0.000017190 16 1 -0.000026297 -0.000073207 -0.000014269 17 6 -0.000072975 0.000013729 -0.000018286 18 6 0.000069130 0.000013487 0.000015547 19 6 -0.000034003 0.000007837 -0.000022874 20 6 0.000023008 0.000004222 -0.000032987 21 6 0.000015243 -0.000008672 0.000024123 22 6 0.000002732 -0.000014676 0.000014716 23 1 -0.000004981 0.000005054 0.000002646 24 1 -0.000012374 0.000002550 -0.000006197 25 1 -0.000011708 -0.000000889 0.000020801 26 1 0.000000394 -0.000001789 -0.000002655 27 1 0.000065050 -0.000027473 0.000035530 28 1 0.000048960 0.000077448 0.000029869 29 1 -0.000070775 0.000086662 -0.000087946 30 1 0.000077237 -0.000070522 0.000022212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214650 RMS 0.000054438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222218 RMS 0.000050481 Search for a local minimum. Step number 3 out of a maximum of 157 on scan point 31 out of 31 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= -2.47D-05 DEPred=-2.08D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4309D+00 3.3715D-01 Trust test= 1.19D+00 RLast= 1.12D-01 DXMaxT set to 8.51D-01 ITU= 1 1 0 Eigenvalues --- 0.00128 0.00197 0.01285 0.01571 0.01642 Eigenvalues --- 0.01752 0.01757 0.01762 0.01763 0.01923 Eigenvalues --- 0.02030 0.02096 0.02156 0.02223 0.02257 Eigenvalues --- 0.02391 0.02432 0.02512 0.02589 0.02630 Eigenvalues --- 0.02657 0.02702 0.02708 0.02797 0.02848 Eigenvalues --- 0.03184 0.11542 0.12017 0.12159 0.13156 Eigenvalues --- 0.13847 0.14222 0.14457 0.14867 0.15585 Eigenvalues --- 0.15767 0.15960 0.15999 0.16009 0.16054 Eigenvalues --- 0.17034 0.19323 0.20126 0.21593 0.21721 Eigenvalues --- 0.21909 0.22084 0.22166 0.22489 0.23141 Eigenvalues --- 0.23975 0.25131 0.32122 0.32402 0.32749 Eigenvalues --- 0.33820 0.34536 0.34788 0.34800 0.34808 Eigenvalues --- 0.34813 0.34816 0.34822 0.34830 0.34851 Eigenvalues --- 0.34873 0.34901 0.35087 0.35229 0.36053 Eigenvalues --- 0.38163 0.38406 0.38545 0.40272 0.40861 Eigenvalues --- 0.41907 0.42344 0.43197 0.44177 0.47370 Eigenvalues --- 0.49450 0.60480 0.641871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.05469478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40165 -0.40165 Iteration 1 RMS(Cart)= 0.02067804 RMS(Int)= 0.00011928 Iteration 2 RMS(Cart)= 0.00019820 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55785 -0.00011 -0.00010 -0.00004 -0.00014 2.55771 R2 2.76415 -0.00005 0.00013 -0.00008 0.00005 2.76420 R3 2.05898 0.00002 -0.00002 0.00004 0.00001 2.05899 R4 2.74979 -0.00003 0.00001 0.00003 0.00003 2.74982 R5 2.05683 0.00008 0.00002 0.00013 0.00016 2.05698 R6 2.55781 -0.00007 -0.00013 0.00002 -0.00011 2.55770 R7 2.05690 0.00005 0.00006 0.00004 0.00010 2.05699 R8 2.76408 -0.00001 0.00008 0.00000 0.00008 2.76417 R9 2.05902 0.00001 -0.00001 -0.00000 -0.00001 2.05901 R10 2.66206 -0.00001 -0.00001 -0.00005 -0.00006 2.66200 R11 2.66507 -0.00005 -0.00004 -0.00002 -0.00007 2.66500 R12 2.63246 0.00002 -0.00001 0.00004 0.00003 2.63249 R13 2.05552 0.00001 -0.00001 0.00003 0.00002 2.05554 R14 2.63687 0.00003 -0.00001 0.00005 0.00004 2.63691 R15 2.05389 0.00000 -0.00000 0.00001 0.00001 2.05390 R16 2.64329 -0.00000 0.00000 -0.00001 -0.00001 2.64328 R17 2.05323 0.00000 0.00001 0.00000 0.00001 2.05324 R18 2.62789 0.00005 0.00002 0.00007 0.00009 2.62798 R19 2.05411 0.00000 -0.00000 0.00001 0.00001 2.05412 R20 2.05210 0.00003 -0.00001 0.00005 0.00004 2.05214 R21 2.66503 -0.00006 -0.00004 0.00000 -0.00004 2.66499 R22 2.66210 -0.00001 0.00000 -0.00011 -0.00010 2.66199 R23 2.62795 0.00003 0.00003 0.00001 0.00004 2.62799 R24 2.05211 0.00003 -0.00000 0.00003 0.00003 2.05214 R25 2.64326 0.00001 -0.00001 0.00005 0.00003 2.64330 R26 2.05411 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.63686 0.00004 -0.00002 0.00005 0.00002 2.63688 R28 2.05323 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63250 -0.00000 0.00003 -0.00001 0.00002 2.63252 R30 2.05388 0.00001 -0.00001 0.00003 0.00002 2.05390 R31 2.05554 0.00000 -0.00000 0.00001 0.00001 2.05554 A1 2.22228 -0.00020 0.00050 -0.00096 -0.00046 2.22182 A2 2.06718 0.00005 -0.00073 0.00068 -0.00005 2.06714 A3 1.99371 0.00015 0.00024 0.00028 0.00052 1.99422 A4 2.22133 -0.00012 -0.00145 0.00080 -0.00065 2.22067 A5 2.06647 -0.00002 0.00089 -0.00098 -0.00009 2.06637 A6 1.99539 0.00014 0.00057 0.00018 0.00075 1.99614 A7 2.22131 -0.00012 -0.00142 0.00079 -0.00063 2.22068 A8 1.99547 0.00012 0.00054 0.00011 0.00065 1.99612 A9 2.06641 -0.00001 0.00089 -0.00091 -0.00002 2.06639 A10 2.22219 -0.00016 0.00046 -0.00076 -0.00030 2.22188 A11 2.06701 0.00005 -0.00080 0.00081 0.00001 2.06702 A12 1.99398 0.00011 0.00035 -0.00004 0.00030 1.99428 A13 2.07086 0.00008 -0.00005 0.00019 0.00014 2.07101 A14 2.15933 -0.00013 0.00001 -0.00023 -0.00023 2.15911 A15 2.05299 0.00004 0.00004 0.00004 0.00008 2.05307 A16 2.11913 -0.00002 -0.00001 -0.00005 -0.00005 2.11907 A17 2.07566 0.00003 -0.00007 0.00015 0.00008 2.07574 A18 2.08840 -0.00000 0.00008 -0.00011 -0.00003 2.08838 A19 2.09596 -0.00000 -0.00003 0.00004 0.00001 2.09597 A20 2.08988 -0.00002 0.00010 -0.00016 -0.00005 2.08982 A21 2.09735 0.00002 -0.00007 0.00012 0.00004 2.09740 A22 2.08332 0.00000 0.00004 -0.00003 0.00002 2.08334 A23 2.10081 0.00001 -0.00007 0.00009 0.00002 2.10084 A24 2.09905 -0.00001 0.00003 -0.00007 -0.00004 2.09901 A25 2.10362 -0.00001 -0.00003 -0.00001 -0.00004 2.10358 A26 2.09338 0.00001 -0.00002 0.00008 0.00006 2.09344 A27 2.08618 -0.00000 0.00005 -0.00007 -0.00002 2.08616 A28 2.11135 -0.00001 -0.00001 0.00001 -0.00001 2.11134 A29 2.09316 -0.00003 0.00000 -0.00010 -0.00010 2.09306 A30 2.07867 0.00004 0.00002 0.00010 0.00011 2.07878 A31 2.15977 -0.00022 0.00024 -0.00082 -0.00059 2.15919 A32 2.07060 0.00015 -0.00016 0.00055 0.00038 2.07098 A33 2.05282 0.00008 -0.00007 0.00028 0.00020 2.05302 A34 2.11137 -0.00002 0.00001 -0.00004 -0.00003 2.11133 A35 2.09343 -0.00006 0.00016 -0.00039 -0.00023 2.09319 A36 2.07839 0.00008 -0.00016 0.00043 0.00027 2.07866 A37 2.10376 -0.00003 0.00005 -0.00017 -0.00012 2.10364 A38 2.08603 0.00002 -0.00001 0.00005 0.00004 2.08608 A39 2.09339 0.00002 -0.00004 0.00012 0.00008 2.09347 A40 2.08321 0.00002 -0.00003 0.00011 0.00008 2.08329 A41 2.09881 0.00001 -0.00008 0.00020 0.00012 2.09892 A42 2.10117 -0.00003 0.00011 -0.00031 -0.00019 2.10097 A43 2.09591 0.00000 -0.00005 0.00009 0.00004 2.09595 A44 2.09764 -0.00001 0.00007 -0.00015 -0.00008 2.09755 A45 2.08964 0.00001 -0.00002 0.00006 0.00004 2.08968 A46 2.11930 -0.00005 0.00010 -0.00026 -0.00017 2.11914 A47 2.07567 0.00003 -0.00008 0.00021 0.00013 2.07580 A48 2.08821 0.00002 -0.00001 0.00006 0.00004 2.08825 D1 3.13947 0.00003 0.00362 -0.00129 0.00233 -3.14139 D2 -0.00262 0.00002 -0.00041 0.00221 0.00181 -0.00081 D3 -0.00643 0.00007 0.00616 -0.00030 0.00586 -0.00058 D4 3.13467 0.00006 0.00214 0.00320 0.00533 3.14000 D5 -0.02352 0.00004 0.01663 -0.00031 0.01632 -0.00720 D6 3.11889 0.00003 0.01626 -0.00050 0.01577 3.13466 D7 3.12223 -0.00000 0.01418 -0.00126 0.01292 3.13515 D8 -0.01855 -0.00001 0.01382 -0.00145 0.01237 -0.00618 D9 0.00000 -0.00007 -0.00000 0.00000 -0.00000 0.00000 D10 3.14130 -0.00004 0.00347 -0.00238 0.00109 -3.14080 D11 -3.14111 -0.00006 0.00388 -0.00338 0.00051 -3.14061 D12 0.00018 -0.00003 0.00735 -0.00575 0.00160 0.00178 D13 3.13871 0.00005 0.00329 -0.00024 0.00305 -3.14142 D14 -0.00688 0.00008 0.00585 0.00077 0.00661 -0.00027 D15 -0.00258 0.00002 -0.00030 0.00222 0.00193 -0.00065 D16 3.13502 0.00005 0.00226 0.00323 0.00548 3.14050 D17 3.11932 0.00003 0.01562 0.00208 0.01770 3.13702 D18 -0.02305 0.00003 0.01606 0.00227 0.01833 -0.00472 D19 -0.01841 -0.00000 0.01316 0.00111 0.01427 -0.00414 D20 3.12241 0.00000 0.01360 0.00129 0.01489 3.13730 D21 -3.14038 -0.00000 -0.00081 -0.00013 -0.00094 -3.14133 D22 0.00025 0.00000 -0.00022 0.00001 -0.00021 0.00003 D23 0.00194 -0.00000 -0.00122 -0.00031 -0.00153 0.00041 D24 -3.14062 -0.00000 -0.00063 -0.00017 -0.00080 -3.14142 D25 3.14036 0.00000 0.00090 0.00008 0.00098 3.14134 D26 -0.00341 0.00001 0.00224 0.00039 0.00263 -0.00078 D27 -0.00200 0.00000 0.00133 0.00027 0.00160 -0.00040 D28 3.13741 0.00001 0.00267 0.00058 0.00325 3.14066 D29 -0.00068 0.00000 0.00036 0.00018 0.00054 -0.00014 D30 3.14107 0.00000 0.00032 0.00005 0.00037 3.14144 D31 -3.14130 -0.00000 -0.00024 0.00003 -0.00020 -3.14150 D32 0.00045 -0.00000 -0.00028 -0.00009 -0.00037 0.00008 D33 -0.00058 0.00000 0.00043 0.00001 0.00044 -0.00014 D34 -3.14119 -0.00000 -0.00025 -0.00008 -0.00032 -3.14151 D35 3.14086 0.00000 0.00047 0.00014 0.00061 3.14147 D36 0.00025 -0.00000 -0.00021 0.00005 -0.00016 0.00009 D37 0.00051 -0.00000 -0.00032 -0.00005 -0.00037 0.00014 D38 -3.14007 -0.00000 -0.00106 -0.00008 -0.00114 -3.14121 D39 3.14112 0.00000 0.00036 0.00003 0.00039 3.14152 D40 0.00055 0.00000 -0.00039 0.00001 -0.00038 0.00017 D41 0.00081 -0.00000 -0.00059 -0.00009 -0.00068 0.00013 D42 -3.13861 -0.00001 -0.00192 -0.00040 -0.00232 -3.14093 D43 3.14139 -0.00000 0.00015 -0.00007 0.00009 3.14148 D44 0.00197 -0.00001 -0.00117 -0.00038 -0.00155 0.00042 D45 3.14024 0.00000 0.00088 0.00007 0.00096 3.14120 D46 -0.00384 0.00001 0.00221 0.00053 0.00274 -0.00111 D47 -0.00216 0.00001 0.00125 0.00026 0.00150 -0.00066 D48 3.13694 0.00002 0.00257 0.00071 0.00328 3.14022 D49 -3.14029 -0.00000 -0.00081 -0.00010 -0.00091 -3.14120 D50 0.00020 0.00000 -0.00026 0.00018 -0.00008 0.00012 D51 0.00207 -0.00001 -0.00115 -0.00028 -0.00143 0.00065 D52 -3.14062 -0.00000 -0.00061 0.00000 -0.00060 -3.14123 D53 0.00086 -0.00000 -0.00058 -0.00003 -0.00061 0.00025 D54 3.14130 0.00000 0.00020 0.00002 0.00022 3.14152 D55 -3.13826 -0.00001 -0.00190 -0.00047 -0.00237 -3.14063 D56 0.00218 -0.00001 -0.00112 -0.00043 -0.00155 0.00064 D57 0.00061 -0.00000 -0.00023 -0.00020 -0.00043 0.00018 D58 3.14115 0.00000 0.00038 -0.00009 0.00029 3.14145 D59 -3.13983 -0.00001 -0.00100 -0.00025 -0.00125 -3.14109 D60 0.00071 -0.00000 -0.00040 -0.00014 -0.00053 0.00018 D61 -0.00070 0.00000 0.00032 0.00018 0.00051 -0.00019 D62 3.14086 0.00000 0.00043 0.00001 0.00044 3.14130 D63 -3.14124 -0.00000 -0.00028 0.00007 -0.00021 -3.14146 D64 0.00032 -0.00000 -0.00018 -0.00010 -0.00028 0.00004 D65 -0.00067 0.00000 0.00038 0.00006 0.00044 -0.00023 D66 -3.14115 -0.00000 -0.00017 -0.00023 -0.00039 -3.14154 D67 3.14095 0.00000 0.00028 0.00023 0.00051 3.14146 D68 0.00047 -0.00000 -0.00027 -0.00005 -0.00032 0.00015 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.083089 0.001800 NO RMS Displacement 0.020695 0.001200 NO Predicted change in Energy=-2.528982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224261 0.005164 0.144394 2 6 0 1.023806 0.001056 -0.379273 3 6 0 2.283950 -0.003583 0.348363 4 6 0 2.454345 -0.004700 1.691069 5 6 0 3.720182 -0.009160 2.424029 6 6 0 3.685493 -0.003981 3.832262 7 6 0 4.856104 -0.007517 4.587418 8 6 0 6.098448 -0.016539 3.952108 9 6 0 6.154127 -0.022130 2.554463 10 6 0 4.985297 -0.018594 1.800952 11 1 0 5.055416 -0.023703 0.717284 12 1 0 7.116844 -0.029531 2.049814 13 1 0 7.014333 -0.019403 4.536648 14 1 0 4.797577 -0.003211 5.672709 15 1 0 2.720841 0.003142 4.334841 16 1 0 1.569118 -0.001632 2.326329 17 6 0 -1.491837 0.009589 -0.585591 18 6 0 -1.584675 0.018630 -1.992753 19 6 0 -2.821607 0.021986 -2.628331 20 6 0 -4.004270 0.016742 -1.881441 21 6 0 -3.933414 0.008302 -0.487889 22 6 0 -2.694155 0.004929 0.148407 23 1 0 -2.647289 -0.001703 1.235123 24 1 0 -4.843997 0.004428 0.105511 25 1 0 -4.968326 0.019532 -2.382568 26 1 0 -2.865751 0.029047 -3.714403 27 1 0 -0.681276 0.023748 -2.595352 28 1 0 -0.332033 0.004559 1.228623 29 1 0 1.130638 0.000135 -1.462525 30 1 0 3.168710 -0.005603 -0.285718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353483 0.000000 3 C 2.516506 1.455141 0.000000 4 C 3.093094 2.516503 1.353475 0.000000 5 C 4.555829 3.889608 2.524121 1.462735 0.000000 6 C 5.374629 4.982130 3.755247 2.469906 1.408670 7 C 6.749129 6.273325 4.958386 3.762618 2.443476 8 C 7.380773 6.671818 5.247623 4.288581 2.826876 9 C 6.818578 5.909952 4.454828 3.799228 2.437471 10 C 5.466649 4.521855 3.067168 2.533375 1.410259 11 H 5.310747 4.178149 2.795986 2.777443 2.167034 12 H 7.584435 6.559459 5.123717 4.676346 3.417274 13 H 8.466979 7.749393 6.318109 5.375037 3.913399 14 H 7.468681 7.132170 5.887868 4.619978 3.422680 15 H 5.121862 5.010269 4.010352 2.657181 2.156394 16 H 2.824376 2.760010 2.103173 1.089584 2.153295 17 C 1.462753 2.524104 3.889602 4.555846 6.018580 18 C 2.533437 3.067214 4.521899 5.466696 6.902915 19 C 3.799275 4.454874 5.909997 6.818621 8.265732 20 C 4.288660 5.247696 6.671892 7.380853 8.843354 21 C 3.762660 4.958416 6.273362 6.749185 8.188841 22 C 2.469897 3.755223 4.982126 5.374659 6.806055 23 H 2.657217 4.010389 5.010335 5.121969 6.477518 24 H 4.619899 5.887796 7.132087 7.468592 8.872478 25 H 5.375118 6.318163 7.749453 8.467062 9.929470 26 H 4.676361 5.123723 6.559462 7.584437 9.003128 27 H 2.777663 2.796217 4.178369 5.310963 6.675935 28 H 1.089573 2.103246 2.760125 2.824508 4.224883 29 H 2.101896 1.088508 2.146965 3.420143 4.670239 30 H 3.420142 2.146954 1.088515 2.101904 2.765296 6 7 8 9 10 6 C 0.000000 7 C 1.393056 0.000000 8 C 2.415962 1.395392 0.000000 9 C 2.779793 2.412050 1.398765 0.000000 10 C 2.411623 2.789482 2.422103 1.390666 0.000000 11 H 3.402964 3.875297 3.398831 2.140652 1.085946 12 H 3.866774 3.398656 2.157782 1.086991 2.146053 13 H 3.402583 2.158858 1.086527 2.160791 3.406026 14 H 2.150344 1.086876 2.157060 3.400594 3.876336 15 H 1.087746 2.150177 3.399280 3.867536 3.398357 16 H 2.597476 3.989591 4.812297 4.590726 3.456384 17 C 6.806053 8.188814 8.843292 8.265694 6.902873 18 C 7.855315 9.207767 9.714576 8.975961 7.586706 19 C 9.169639 10.536373 11.084721 10.364704 8.975965 20 C 9.580151 10.970550 11.666033 11.084754 9.714607 21 C 8.758516 10.149613 10.970526 10.536381 9.207765 22 C 7.366871 8.758504 9.580108 9.169620 7.855282 23 H 6.844652 8.218201 9.158064 8.899775 7.653550 24 H 9.308111 10.685485 11.598872 11.267510 9.974471 25 H 10.654259 12.045782 12.751584 12.169016 10.797125 26 H 9.993600 11.337929 11.795522 10.984511 9.594809 27 H 7.770692 9.069495 9.425259 8.558354 7.172122 28 H 4.787434 6.180487 6.983473 6.620335 5.348093 29 H 5.878951 7.104997 7.348310 6.432117 5.050647 30 H 4.150280 5.157011 5.151956 4.120632 2.766649 11 12 13 14 15 11 H 0.000000 12 H 2.454619 0.000000 13 H 4.292425 2.488966 0.000000 14 H 4.962170 4.301751 2.490964 0.000000 15 H 4.305540 4.954519 4.298291 2.470378 0.000000 16 H 3.839764 5.554683 5.876749 4.649861 2.315298 17 C 6.675711 9.003126 9.929405 8.872610 6.477448 18 C 7.171952 9.594847 10.797104 9.974614 7.653505 19 C 8.558196 10.984558 12.168991 11.267647 8.899710 20 C 9.425122 11.795596 12.751580 11.599056 9.158027 21 C 9.069319 11.337971 12.045742 10.685659 8.218142 22 C 7.770476 9.993610 10.654201 9.308278 6.844590 23 H 7.720124 9.798101 10.210157 8.667076 6.198797 24 H 9.918338 12.117887 12.659207 11.133450 8.666833 25 H 10.492205 12.872442 13.836949 12.659418 10.210148 26 H 9.076757 11.527438 12.872383 12.117983 9.798010 27 H 6.624609 9.076954 10.492363 9.918639 7.720258 28 H 5.411735 7.494084 8.056841 6.786963 4.355299 29 H 4.489546 6.940610 8.402876 8.022345 6.011506 30 H 2.136820 4.587270 6.167999 6.177059 4.642222 16 17 18 19 20 16 H 0.000000 17 C 4.224790 0.000000 18 C 5.348018 1.410250 0.000000 19 C 6.620248 2.437464 1.390673 0.000000 20 C 6.983432 2.826942 2.422155 1.398772 0.000000 21 C 6.180436 2.443532 2.789498 2.412010 1.395378 22 C 4.787368 1.408667 2.411576 2.779714 2.415952 23 H 4.355321 2.156431 3.398345 3.867458 3.399223 24 H 6.786760 3.422663 3.876351 3.400627 2.157145 25 H 8.056819 3.913464 3.406032 2.160742 1.086526 26 H 7.493961 3.417234 2.146007 1.086992 2.157806 27 H 5.411826 2.167106 1.085946 2.140585 3.398824 28 H 2.195307 2.153263 3.456381 4.590684 4.812273 29 H 3.814143 2.765227 2.766660 4.120658 5.151994 30 H 3.062923 4.670210 5.050666 6.432146 7.348366 21 22 23 24 25 21 C 0.000000 22 C 1.393071 0.000000 23 H 2.150114 1.087747 0.000000 24 H 1.086876 2.150270 2.470139 0.000000 25 H 2.158929 3.402631 4.298296 2.491229 0.000000 26 H 3.398636 3.866695 4.954441 4.301838 2.488915 27 H 3.875311 3.402976 4.305623 4.962184 4.292329 28 H 3.989533 2.597400 2.315273 4.649645 5.876745 29 H 5.156996 4.150201 4.642202 6.176975 6.167999 30 H 7.105015 5.878926 6.011557 8.022259 8.402903 26 27 28 29 30 26 H 0.000000 27 H 2.454431 0.000000 28 H 5.554623 3.839938 0.000000 29 H 4.587255 2.137028 3.062957 0.000000 30 H 6.940591 4.489729 3.814254 2.353433 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3534105 0.1526710 0.1433707 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2006639221 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000023 0.000075 0.000036 Rot= 1.000000 -0.000007 -0.000003 0.000021 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111015909 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022335 -0.000008031 -0.000009602 2 6 0.000017527 -0.000048765 0.000000417 3 6 0.000003765 0.000049120 -0.000033424 4 6 -0.000012296 0.000001174 0.000024013 5 6 0.000017415 -0.000006561 -0.000005402 6 6 -0.000010407 0.000000945 -0.000004307 7 6 0.000009597 0.000003700 0.000006101 8 6 -0.000002290 -0.000001721 -0.000001988 9 6 0.000013673 -0.000001829 0.000017131 10 6 -0.000025841 -0.000002380 -0.000015111 11 1 -0.000007493 0.000005509 -0.000008246 12 1 -0.000001140 0.000001724 -0.000002954 13 1 0.000003365 0.000000118 -0.000004276 14 1 -0.000008828 -0.000001343 0.000000749 15 1 0.000003814 -0.000001260 0.000008220 16 1 0.000003547 0.000002619 0.000004514 17 6 0.000000656 0.000013128 -0.000006062 18 6 0.000011124 -0.000003307 0.000000620 19 6 -0.000009765 0.000000734 -0.000003452 20 6 0.000011583 0.000000713 -0.000018672 21 6 0.000010265 0.000002462 0.000017127 22 6 -0.000013866 0.000000786 0.000011058 23 1 0.000001747 -0.000000991 -0.000000893 24 1 -0.000005244 -0.000001993 -0.000005866 25 1 -0.000003512 -0.000000798 0.000005618 26 1 -0.000004128 0.000000700 0.000000089 27 1 0.000017733 -0.000006615 0.000012649 28 1 0.000003200 -0.000001073 0.000005169 29 1 -0.000009966 0.000030128 -0.000004470 30 1 0.000008101 -0.000026890 0.000011252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049120 RMS 0.000012625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062281 RMS 0.000012963 Search for a local minimum. Step number 4 out of a maximum of 157 on scan point 31 out of 31 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= -2.94D-06 DEPred=-2.53D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 1.4309D+00 1.3904D-01 Trust test= 1.16D+00 RLast= 4.63D-02 DXMaxT set to 8.51D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00106 0.00198 0.01316 0.01569 0.01642 Eigenvalues --- 0.01751 0.01757 0.01762 0.01763 0.01923 Eigenvalues --- 0.02030 0.02090 0.02156 0.02223 0.02251 Eigenvalues --- 0.02390 0.02427 0.02512 0.02588 0.02622 Eigenvalues --- 0.02656 0.02693 0.02705 0.02790 0.02847 Eigenvalues --- 0.03185 0.11478 0.12017 0.12158 0.13104 Eigenvalues --- 0.13788 0.14186 0.14451 0.14795 0.15578 Eigenvalues --- 0.15763 0.15960 0.15997 0.16010 0.16049 Eigenvalues --- 0.16957 0.19075 0.19972 0.21608 0.21788 Eigenvalues --- 0.21997 0.22155 0.22266 0.22727 0.23205 Eigenvalues --- 0.24161 0.25157 0.32102 0.32287 0.32729 Eigenvalues --- 0.33819 0.34614 0.34786 0.34801 0.34808 Eigenvalues --- 0.34813 0.34817 0.34822 0.34830 0.34851 Eigenvalues --- 0.34873 0.34908 0.35101 0.35270 0.36027 Eigenvalues --- 0.38245 0.38459 0.38645 0.40272 0.40772 Eigenvalues --- 0.41916 0.42342 0.43201 0.44147 0.47373 Eigenvalues --- 0.49450 0.60763 0.641861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.06553196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21391 -0.18086 -0.03306 Iteration 1 RMS(Cart)= 0.00562335 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 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 2.55771 0.00001 -0.00004 0.00005 0.00002 2.55773 R2 2.76420 -0.00002 0.00002 -0.00004 -0.00001 2.76419 R3 2.05899 0.00000 0.00000 0.00001 0.00001 2.05901 R4 2.74982 -0.00001 0.00001 -0.00007 -0.00006 2.74976 R5 2.05698 0.00000 0.00004 -0.00003 0.00001 2.05699 R6 2.55770 0.00002 -0.00003 0.00006 0.00003 2.55773 R7 2.05699 0.00000 0.00003 -0.00002 0.00001 2.05700 R8 2.76417 -0.00001 0.00002 -0.00001 0.00002 2.76419 R9 2.05901 -0.00000 -0.00000 -0.00000 -0.00000 2.05901 R10 2.66200 0.00000 -0.00001 0.00001 0.00000 2.66200 R11 2.66500 -0.00002 -0.00002 -0.00001 -0.00003 2.66498 R12 2.63249 0.00001 0.00001 0.00001 0.00002 2.63251 R13 2.05554 0.00000 0.00000 -0.00000 0.00000 2.05554 R14 2.63691 0.00001 0.00001 0.00000 0.00001 2.63692 R15 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R16 2.64328 -0.00000 -0.00000 -0.00000 -0.00000 2.64328 R17 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R18 2.62798 0.00001 0.00002 0.00001 0.00003 2.62801 R19 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05214 0.00001 0.00001 0.00000 0.00001 2.05215 R21 2.66499 -0.00001 -0.00001 -0.00000 -0.00001 2.66497 R22 2.66199 0.00001 -0.00002 0.00003 0.00001 2.66201 R23 2.62799 0.00001 0.00001 0.00000 0.00001 2.62800 R24 2.05214 0.00001 0.00001 -0.00000 0.00000 2.05215 R25 2.64330 -0.00000 0.00001 -0.00002 -0.00001 2.64328 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.63688 0.00002 0.00000 0.00003 0.00003 2.63691 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63252 -0.00001 0.00001 -0.00002 -0.00001 2.63251 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 2.22182 -0.00005 -0.00006 0.00001 -0.00005 2.22178 A2 2.06714 0.00002 -0.00007 0.00004 -0.00003 2.06710 A3 1.99422 0.00003 0.00013 -0.00005 0.00008 1.99431 A4 2.22067 0.00003 -0.00026 0.00024 -0.00002 2.22065 A5 2.06637 -0.00002 0.00005 -0.00007 -0.00002 2.06635 A6 1.99614 -0.00000 0.00021 -0.00017 0.00004 1.99618 A7 2.22068 0.00002 -0.00025 0.00027 0.00002 2.22070 A8 1.99612 0.00000 0.00018 -0.00009 0.00009 1.99621 A9 2.06639 -0.00003 0.00007 -0.00018 -0.00011 2.06628 A10 2.22188 -0.00006 -0.00003 -0.00022 -0.00025 2.22164 A11 2.06702 0.00004 -0.00006 0.00018 0.00011 2.06713 A12 1.99428 0.00003 0.00009 0.00004 0.00013 1.99442 A13 2.07101 0.00003 0.00003 0.00007 0.00010 2.07111 A14 2.15911 -0.00004 -0.00005 -0.00010 -0.00014 2.15896 A15 2.05307 0.00001 0.00002 0.00002 0.00004 2.05311 A16 2.11907 -0.00001 -0.00001 -0.00001 -0.00003 2.11905 A17 2.07574 0.00001 0.00001 0.00005 0.00006 2.07580 A18 2.08838 -0.00001 0.00000 -0.00004 -0.00004 2.08834 A19 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A20 2.08982 -0.00001 -0.00000 -0.00004 -0.00004 2.08978 A21 2.09740 0.00001 0.00000 0.00004 0.00004 2.09744 A22 2.08334 0.00000 0.00001 0.00001 0.00001 2.08335 A23 2.10084 0.00001 -0.00000 0.00003 0.00003 2.10086 A24 2.09901 -0.00001 -0.00001 -0.00003 -0.00004 2.09897 A25 2.10358 -0.00000 -0.00001 0.00001 -0.00001 2.10358 A26 2.09344 0.00000 0.00001 -0.00000 0.00001 2.09345 A27 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A28 2.11134 -0.00000 -0.00000 -0.00002 -0.00002 2.11132 A29 2.09306 -0.00001 -0.00002 -0.00002 -0.00004 2.09302 A30 2.07878 0.00001 0.00003 0.00004 0.00007 2.07885 A31 2.15919 -0.00005 -0.00011 0.00002 -0.00008 2.15910 A32 2.07098 0.00003 0.00007 -0.00003 0.00004 2.07102 A33 2.05302 0.00002 0.00004 0.00001 0.00004 2.05306 A34 2.11133 -0.00000 -0.00001 0.00000 -0.00000 2.11133 A35 2.09319 -0.00002 -0.00004 -0.00003 -0.00007 2.09312 A36 2.07866 0.00002 0.00004 0.00003 0.00007 2.07873 A37 2.10364 -0.00001 -0.00002 -0.00001 -0.00003 2.10361 A38 2.08608 0.00001 0.00001 0.00003 0.00004 2.08612 A39 2.09347 -0.00000 0.00001 -0.00002 -0.00001 2.09346 A40 2.08329 0.00001 0.00001 0.00001 0.00003 2.08332 A41 2.09892 0.00000 0.00002 0.00000 0.00002 2.09895 A42 2.10097 -0.00001 -0.00003 -0.00002 -0.00005 2.10092 A43 2.09595 0.00000 0.00000 0.00000 0.00000 2.09596 A44 2.09755 -0.00001 -0.00001 -0.00004 -0.00005 2.09750 A45 2.08968 0.00001 0.00001 0.00004 0.00005 2.08973 A46 2.11914 -0.00002 -0.00003 -0.00002 -0.00004 2.11909 A47 2.07580 0.00001 0.00002 -0.00002 0.00000 2.07580 A48 2.08825 0.00001 0.00001 0.00003 0.00004 2.08829 D1 -3.14139 -0.00001 0.00080 -0.00085 -0.00005 -3.14144 D2 -0.00081 0.00001 0.00035 0.00034 0.00069 -0.00012 D3 -0.00058 -0.00000 0.00176 -0.00109 0.00067 0.00009 D4 3.14000 0.00001 0.00132 0.00010 0.00141 3.14141 D5 -0.00720 0.00001 0.00486 0.00113 0.00599 -0.00121 D6 3.13466 0.00001 0.00471 0.00108 0.00579 3.14045 D7 3.13515 0.00001 0.00393 0.00137 0.00530 3.14045 D8 -0.00618 0.00000 0.00378 0.00131 0.00510 -0.00108 D9 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 D10 -3.14080 -0.00001 0.00052 -0.00123 -0.00071 -3.14151 D11 -3.14061 -0.00001 0.00043 -0.00115 -0.00072 -3.14133 D12 0.00178 -0.00003 0.00095 -0.00238 -0.00143 0.00035 D13 -3.14142 -0.00001 0.00092 -0.00098 -0.00005 -3.14147 D14 -0.00027 -0.00001 0.00190 -0.00143 0.00046 0.00019 D15 -0.00065 0.00001 0.00039 0.00029 0.00068 0.00003 D16 3.14050 0.00001 0.00136 -0.00016 0.00120 -3.14149 D17 3.13702 0.00000 0.00507 -0.00086 0.00421 3.14124 D18 -0.00472 0.00001 0.00524 -0.00089 0.00436 -0.00036 D19 -0.00414 0.00000 0.00414 -0.00042 0.00372 -0.00043 D20 3.13730 0.00000 0.00431 -0.00045 0.00386 3.14116 D21 -3.14133 0.00000 -0.00027 0.00003 -0.00024 -3.14157 D22 0.00003 0.00000 -0.00006 0.00004 -0.00002 0.00001 D23 0.00041 -0.00000 -0.00043 0.00006 -0.00037 0.00003 D24 -3.14142 0.00000 -0.00022 0.00007 -0.00015 -3.14157 D25 3.14134 -0.00000 0.00028 -0.00005 0.00023 3.14157 D26 -0.00078 0.00000 0.00075 -0.00002 0.00072 -0.00006 D27 -0.00040 0.00000 0.00045 -0.00008 0.00037 -0.00003 D28 3.14066 0.00000 0.00092 -0.00005 0.00086 3.14153 D29 -0.00014 0.00000 0.00014 -0.00002 0.00013 -0.00002 D30 3.14144 0.00000 0.00011 0.00004 0.00015 3.14159 D31 -3.14150 -0.00000 -0.00006 -0.00003 -0.00009 3.14159 D32 0.00008 0.00000 -0.00010 0.00003 -0.00007 0.00001 D33 -0.00014 0.00000 0.00013 0.00000 0.00013 -0.00001 D34 -3.14151 -0.00000 -0.00009 0.00002 -0.00007 -3.14158 D35 3.14147 -0.00000 0.00017 -0.00006 0.00011 3.14157 D36 0.00009 -0.00000 -0.00005 -0.00004 -0.00009 -0.00000 D37 0.00014 -0.00000 -0.00010 -0.00003 -0.00013 0.00001 D38 -3.14121 -0.00000 -0.00033 -0.00003 -0.00036 -3.14157 D39 3.14152 0.00000 0.00011 -0.00004 0.00007 3.14159 D40 0.00017 -0.00000 -0.00011 -0.00005 -0.00016 0.00001 D41 0.00013 0.00000 -0.00019 0.00007 -0.00013 0.00001 D42 -3.14093 -0.00000 -0.00065 0.00004 -0.00062 -3.14155 D43 3.14148 0.00000 0.00003 0.00007 0.00011 3.14159 D44 0.00042 -0.00000 -0.00043 0.00004 -0.00038 0.00003 D45 3.14120 -0.00000 0.00028 0.00004 0.00032 3.14152 D46 -0.00111 0.00000 0.00077 0.00009 0.00086 -0.00024 D47 -0.00066 0.00000 0.00042 0.00009 0.00052 -0.00014 D48 3.14022 0.00000 0.00091 0.00015 0.00106 3.14129 D49 -3.14120 0.00000 -0.00026 -0.00005 -0.00031 -3.14151 D50 0.00012 0.00000 -0.00004 -0.00007 -0.00011 0.00001 D51 0.00065 -0.00000 -0.00040 -0.00010 -0.00050 0.00014 D52 -3.14123 -0.00000 -0.00018 -0.00012 -0.00030 -3.14153 D53 0.00025 -0.00000 -0.00018 -0.00003 -0.00021 0.00005 D54 3.14152 -0.00000 0.00006 -0.00002 0.00004 3.14156 D55 -3.14063 -0.00000 -0.00066 -0.00008 -0.00075 -3.14138 D56 0.00064 -0.00000 -0.00042 -0.00007 -0.00050 0.00014 D57 0.00018 -0.00000 -0.00011 -0.00003 -0.00014 0.00005 D58 3.14145 0.00000 0.00009 0.00003 0.00012 3.14157 D59 -3.14109 -0.00000 -0.00035 -0.00004 -0.00039 -3.14147 D60 0.00018 0.00000 -0.00015 0.00002 -0.00013 0.00005 D61 -0.00019 0.00000 0.00014 0.00002 0.00015 -0.00004 D62 3.14130 0.00000 0.00013 0.00011 0.00024 3.14154 D63 -3.14146 -0.00000 -0.00007 -0.00004 -0.00011 -3.14156 D64 0.00004 0.00000 -0.00007 0.00005 -0.00002 0.00002 D65 -0.00023 0.00000 0.00013 0.00005 0.00018 -0.00005 D66 -3.14154 0.00000 -0.00010 0.00007 -0.00003 -3.14157 D67 3.14146 -0.00000 0.00013 -0.00004 0.00009 3.14155 D68 0.00015 -0.00000 -0.00009 -0.00002 -0.00011 0.00004 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.023971 0.001800 NO RMS Displacement 0.005623 0.001200 NO Predicted change in Energy=-2.028563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224435 0.004859 0.144649 2 6 0 1.023685 0.001545 -0.378923 3 6 0 2.283731 -0.002909 0.348820 4 6 0 2.454025 -0.004611 1.691553 5 6 0 3.719995 -0.008948 2.424304 6 6 0 3.685661 -0.009672 3.832556 7 6 0 4.856499 -0.013698 4.587372 8 6 0 6.098681 -0.017141 3.951681 9 6 0 6.153988 -0.016514 2.554011 10 6 0 4.984928 -0.012490 1.800830 11 1 0 5.054685 -0.012129 0.717122 12 1 0 7.116578 -0.019196 2.049071 13 1 0 7.014756 -0.020295 4.535924 14 1 0 4.798228 -0.014155 5.672687 15 1 0 2.721156 -0.007008 4.335463 16 1 0 1.568819 -0.002677 2.326844 17 6 0 -1.491914 0.009158 -0.585489 18 6 0 -1.584466 0.011892 -1.992690 19 6 0 -2.821276 0.015862 -2.628519 20 6 0 -4.004054 0.017286 -1.881810 21 6 0 -3.933472 0.014738 -0.488205 22 6 0 -2.694350 0.010767 0.148341 23 1 0 -2.647661 0.008779 1.235083 24 1 0 -4.844201 0.015857 0.104986 25 1 0 -4.968036 0.020415 -2.383079 26 1 0 -2.865248 0.017935 -3.714620 27 1 0 -0.680905 0.011063 -2.595069 28 1 0 -0.332255 0.004313 1.228880 29 1 0 1.130585 0.001916 -1.462172 30 1 0 3.168612 -0.004941 -0.285098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353492 0.000000 3 C 2.516475 1.455110 0.000000 4 C 3.093081 2.516502 1.353490 0.000000 5 C 4.555825 3.889509 2.523990 1.462745 0.000000 6 C 5.374915 4.982248 3.755245 2.469989 1.408670 7 C 6.749372 6.273339 4.958284 3.762676 2.443466 8 C 7.380770 6.671586 5.247347 4.288572 2.826852 9 C 6.818340 5.909521 4.454429 3.799171 2.437458 10 C 5.466324 4.521390 3.066739 2.533273 1.410244 11 H 5.310097 4.177376 2.795339 2.777230 2.166998 12 H 7.584054 6.558882 5.123234 4.676263 3.417263 13 H 8.466984 7.749137 6.317811 5.375031 3.913377 14 H 7.469050 7.132279 5.887816 4.620044 3.422660 15 H 5.122457 5.010679 4.010571 2.657371 2.156434 16 H 2.824498 2.760138 2.103254 1.089581 2.153392 17 C 1.462745 2.524077 3.889547 4.555826 6.018570 18 C 2.533368 3.067051 4.521708 5.466565 6.902723 19 C 3.799232 4.454729 5.909822 6.818522 8.265583 20 C 4.288614 5.247578 6.671759 7.380799 8.843316 21 C 3.762653 4.958379 6.273320 6.749210 8.188946 22 C 2.469925 3.755247 4.982136 5.374710 6.806190 23 H 2.657270 4.010467 5.010412 5.122084 6.477778 24 H 4.619949 5.887822 7.132126 7.468716 8.872728 25 H 5.375072 6.318047 7.749319 8.467009 9.929435 26 H 4.676326 5.123567 6.559265 7.584318 9.002918 27 H 2.777491 2.795893 4.178007 5.310664 6.675509 28 H 1.089579 2.103238 2.760062 2.824447 4.224919 29 H 2.101895 1.088511 2.146965 3.420163 4.670103 30 H 3.420168 2.146988 1.088517 2.101853 2.764941 6 7 8 9 10 6 C 0.000000 7 C 1.393064 0.000000 8 C 2.415971 1.395397 0.000000 9 C 2.779813 2.412062 1.398764 0.000000 10 C 2.411641 2.789501 2.422112 1.390683 0.000000 11 H 3.402963 3.875322 3.398870 2.140711 1.085950 12 H 3.866795 3.398671 2.157787 1.086992 2.146067 13 H 3.402604 2.158880 1.086528 2.160767 3.406024 14 H 2.150328 1.086878 2.157093 3.400622 3.876356 15 H 1.087746 2.150162 3.399275 3.867557 3.398390 16 H 2.597737 3.989856 4.812479 4.590814 3.456384 17 C 6.806376 8.189101 8.843288 8.265406 6.902497 18 C 7.855456 9.207818 9.714275 8.975354 7.586062 19 C 9.169862 10.536517 11.084483 10.364122 8.975341 20 C 9.580523 10.970902 11.666022 11.084380 9.714140 21 C 8.759039 10.150167 10.970766 10.536266 9.207512 22 C 7.367388 8.759048 9.580375 9.169574 7.855099 23 H 6.845303 8.218927 9.158552 8.899957 7.653557 24 H 9.308811 10.686264 11.599346 11.267605 9.974390 25 H 10.654646 12.046155 12.751581 12.168633 10.796651 26 H 9.993749 11.337965 11.795144 10.983785 9.594080 27 H 7.770565 9.069229 9.424622 8.557426 7.171202 28 H 4.787794 6.180855 6.983627 6.620253 5.347882 29 H 5.879004 7.104904 7.347935 6.431535 5.050084 30 H 4.149992 5.156550 5.151286 4.119847 2.765891 11 12 13 14 15 11 H 0.000000 12 H 2.454697 0.000000 13 H 4.292457 2.488937 0.000000 14 H 4.962197 4.301786 2.491037 0.000000 15 H 4.305552 4.954541 4.298298 2.470314 0.000000 16 H 3.839604 5.554734 5.876953 4.650149 2.315696 17 C 6.674969 9.002658 9.929410 8.873060 6.478116 18 C 7.170913 9.594007 10.796780 9.974842 7.654035 19 C 8.557153 10.983716 12.168733 11.267997 8.900343 20 C 9.424228 11.794983 12.751584 11.599638 9.158795 21 C 9.068656 11.337660 12.046028 10.686441 8.219022 22 C 7.769916 9.993398 10.654511 9.309015 6.845437 23 H 7.719771 9.798149 10.210715 8.667994 6.199741 24 H 9.917835 12.117794 12.659754 11.134480 8.667876 25 H 10.491294 12.871807 13.836964 12.660035 10.210936 26 H 9.075604 11.526420 12.871962 12.118227 9.798589 27 H 6.623303 9.075775 10.491674 9.918534 7.720531 28 H 5.411219 7.493890 8.057029 6.787460 4.355950 29 H 4.488662 6.939840 8.402447 8.022348 6.011868 30 H 2.135830 4.586391 6.167277 6.176644 4.642176 16 17 18 19 20 16 H 0.000000 17 C 4.224915 0.000000 18 C 5.348064 1.410244 0.000000 19 C 6.620340 2.437462 1.390680 0.000000 20 C 6.983558 2.826900 2.422133 1.398765 0.000000 21 C 6.180616 2.443502 2.789500 2.412038 1.395394 22 C 4.787553 1.408674 2.411609 2.779764 2.415963 23 H 4.355545 2.156440 3.398369 3.867508 3.399249 24 H 6.787033 3.422664 3.876355 3.400629 2.157129 25 H 8.056946 3.913423 3.406027 2.160750 1.086527 26 H 7.494041 3.417248 2.146038 1.086992 2.157794 27 H 5.411716 2.167061 1.085949 2.140638 3.398838 28 H 2.195371 2.153316 3.456386 4.590739 4.812346 29 H 3.814277 2.765163 2.766416 4.120408 5.151782 30 H 3.062937 4.670218 5.050536 6.432015 7.348274 21 22 23 24 25 21 C 0.000000 22 C 1.393065 0.000000 23 H 2.150132 1.087747 0.000000 24 H 1.086877 2.150294 2.470214 0.000000 25 H 2.158912 3.402620 4.298299 2.491148 0.000000 26 H 3.398657 3.866746 4.954492 4.301819 2.488921 27 H 3.875318 3.402978 4.305601 4.962192 4.292380 28 H 3.989644 2.597518 2.315419 4.649831 5.876817 29 H 5.156884 4.150176 4.642238 6.176912 6.167787 30 H 7.105016 5.878983 6.011670 8.022330 8.402810 26 27 28 29 30 26 H 0.000000 27 H 2.454546 0.000000 28 H 5.554676 3.839816 0.000000 29 H 4.586988 2.136594 3.062951 0.000000 30 H 6.940433 4.489432 3.814222 2.353530 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3536702 0.1526721 0.1433722 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2058703289 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000021 -0.000005 0.000018 Rot= 1.000000 0.000009 0.000002 0.000006 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -618.111016134 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010035 0.000006007 -0.000006453 2 6 0.000002670 -0.000019190 -0.000005288 3 6 0.000003649 0.000012139 -0.000009145 4 6 0.000004778 -0.000007975 0.000006964 5 6 -0.000001980 -0.000002088 -0.000003419 6 6 -0.000002399 -0.000000650 -0.000003411 7 6 0.000004850 -0.000000746 0.000000280 8 6 -0.000000676 0.000000029 0.000000715 9 6 0.000000916 0.000000182 0.000003651 10 6 -0.000003545 0.000000829 0.000000899 11 1 0.000003525 0.000000442 0.000000604 12 1 -0.000001013 -0.000000190 -0.000001612 13 1 0.000000730 0.000000081 -0.000001417 14 1 -0.000003581 0.000000278 -0.000000399 15 1 0.000001263 0.000000309 0.000002149 16 1 0.000005827 0.000006799 0.000005224 17 6 0.000002368 0.000005582 0.000000225 18 6 0.000004756 0.000001626 -0.000002029 19 6 -0.000003277 0.000000971 -0.000000652 20 6 0.000003856 0.000000562 -0.000005420 21 6 0.000004571 0.000000233 0.000004828 22 6 -0.000007415 -0.000002992 0.000004027 23 1 0.000000650 0.000000261 -0.000001137 24 1 -0.000001833 -0.000000073 -0.000002635 25 1 -0.000001518 -0.000000438 0.000002663 26 1 -0.000001178 -0.000000413 0.000000579 27 1 0.000008873 -0.000003644 0.000006562 28 1 -0.000002764 -0.000003680 0.000000217 29 1 -0.000005965 0.000004365 -0.000000339 30 1 -0.000006104 0.000001381 0.000003767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019190 RMS 0.000004389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028061 RMS 0.000006043 Search for a local minimum. Step number 5 out of a maximum of 157 on scan point 31 out of 31 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= -2.25D-07 DEPred=-2.03D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.43D-02 DXMaxT set to 8.51D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00099 0.00200 0.01225 0.01569 0.01641 Eigenvalues --- 0.01750 0.01757 0.01762 0.01763 0.01926 Eigenvalues --- 0.02030 0.02092 0.02157 0.02223 0.02273 Eigenvalues --- 0.02387 0.02422 0.02512 0.02600 0.02651 Eigenvalues --- 0.02662 0.02700 0.02705 0.02791 0.02847 Eigenvalues --- 0.03186 0.11404 0.12016 0.12158 0.13120 Eigenvalues --- 0.13841 0.14113 0.14435 0.14691 0.15580 Eigenvalues --- 0.15795 0.15957 0.16002 0.16008 0.16074 Eigenvalues --- 0.17091 0.18884 0.20167 0.21626 0.21785 Eigenvalues --- 0.21996 0.22149 0.22275 0.22762 0.23327 Eigenvalues --- 0.24038 0.24679 0.32113 0.32213 0.32742 Eigenvalues --- 0.33810 0.34578 0.34785 0.34800 0.34808 Eigenvalues --- 0.34813 0.34817 0.34822 0.34829 0.34850 Eigenvalues --- 0.34874 0.34907 0.35055 0.35328 0.35989 Eigenvalues --- 0.38247 0.38447 0.38629 0.40313 0.40538 Eigenvalues --- 0.41919 0.42121 0.43240 0.44122 0.47382 Eigenvalues --- 0.49469 0.60867 0.641761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.26776165D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13539 -0.09150 -0.05710 0.01320 Iteration 1 RMS(Cart)= 0.00097545 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55773 0.00000 -0.00000 0.00001 0.00001 2.55774 R2 2.76419 -0.00001 -0.00000 -0.00001 -0.00001 2.76418 R3 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R4 2.74976 0.00001 -0.00001 -0.00001 -0.00001 2.74975 R5 2.05699 -0.00000 0.00001 -0.00001 -0.00000 2.05699 R6 2.55773 0.00001 0.00000 0.00001 0.00002 2.55774 R7 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R8 2.76419 -0.00000 0.00000 -0.00001 -0.00001 2.76418 R9 2.05901 -0.00000 -0.00000 -0.00000 -0.00000 2.05901 R10 2.66200 -0.00000 -0.00000 0.00000 0.00000 2.66200 R11 2.66498 -0.00000 -0.00001 0.00000 -0.00000 2.66497 R12 2.63251 0.00000 0.00000 0.00000 0.00000 2.63251 R13 2.05554 -0.00000 0.00000 -0.00000 0.00000 2.05554 R14 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R15 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R16 2.64328 -0.00000 -0.00000 -0.00000 -0.00000 2.64328 R17 2.05324 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R18 2.62801 0.00000 0.00001 -0.00000 0.00000 2.62801 R19 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R20 2.05215 -0.00000 0.00000 -0.00000 0.00000 2.05215 R21 2.66497 -0.00001 -0.00000 -0.00000 -0.00000 2.66497 R22 2.66201 0.00000 -0.00000 0.00000 0.00000 2.66201 R23 2.62800 0.00000 0.00000 0.00000 0.00000 2.62801 R24 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R25 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63691 0.00000 0.00001 0.00000 0.00001 2.63692 R28 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R29 2.63251 -0.00000 -0.00000 -0.00000 -0.00000 2.63251 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 2.22178 -0.00003 -0.00004 -0.00006 -0.00011 2.22167 A2 2.06710 0.00002 0.00002 0.00004 0.00006 2.06716 A3 1.99431 0.00001 0.00003 0.00002 0.00005 1.99436 A4 2.22065 0.00003 0.00002 0.00007 0.00009 2.22074 A5 2.06635 -0.00002 -0.00004 -0.00005 -0.00009 2.06627 A6 1.99618 -0.00001 0.00002 -0.00002 -0.00000 1.99618 A7 2.22070 0.00002 0.00002 0.00005 0.00007 2.22077 A8 1.99621 -0.00001 0.00002 -0.00005 -0.00003 1.99618 A9 2.06628 -0.00001 -0.00004 0.00001 -0.00004 2.06624 A10 2.22164 -0.00000 -0.00006 0.00005 -0.00001 2.22163 A11 2.06713 0.00001 0.00004 0.00001 0.00005 2.06718 A12 1.99442 -0.00001 0.00002 -0.00006 -0.00004 1.99438 A13 2.07111 -0.00000 0.00002 -0.00004 -0.00002 2.07109 A14 2.15896 0.00000 -0.00003 0.00006 0.00003 2.15900 A15 2.05311 -0.00000 0.00001 -0.00002 -0.00002 2.05310 A16 2.11905 0.00000 -0.00001 0.00002 0.00001 2.11906 A17 2.07580 0.00000 0.00001 0.00000 0.00001 2.07582 A18 2.08834 -0.00000 -0.00001 -0.00002 -0.00003 2.08831 A19 2.09596 0.00000 0.00000 0.00000 0.00000 2.09597 A20 2.08978 -0.00000 -0.00001 -0.00002 -0.00003 2.08975 A21 2.09744 0.00000 0.00001 0.00002 0.00003 2.09747 A22 2.08335 -0.00000 0.00000 -0.00001 -0.00001 2.08334 A23 2.10086 0.00000 0.00001 0.00001 0.00002 2.10088 A24 2.09897 -0.00000 -0.00001 -0.00000 -0.00001 2.09896 A25 2.10358 0.00000 -0.00000 0.00001 0.00001 2.10359 A26 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 A27 2.08616 -0.00000 -0.00000 -0.00002 -0.00002 2.08614 A28 2.11132 0.00000 -0.00000 0.00001 0.00000 2.11133 A29 2.09302 0.00000 -0.00001 0.00004 0.00003 2.09305 A30 2.07885 -0.00000 0.00001 -0.00005 -0.00003 2.07881 A31 2.15910 -0.00003 -0.00004 -0.00004 -0.00009 2.15901 A32 2.07102 0.00002 0.00003 0.00003 0.00006 2.07108 A33 2.05306 0.00001 0.00002 0.00001 0.00003 2.05309 A34 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A35 2.09312 -0.00001 -0.00002 -0.00004 -0.00006 2.09306 A36 2.07873 0.00001 0.00003 0.00004 0.00007 2.07880 A37 2.10361 -0.00000 -0.00001 -0.00001 -0.00002 2.10359 A38 2.08612 0.00000 0.00001 0.00001 0.00002 2.08614 A39 2.09346 0.00000 0.00000 -0.00000 0.00000 2.09346 A40 2.08332 0.00000 0.00001 0.00001 0.00002 2.08333 A41 2.09895 0.00000 0.00001 0.00001 0.00002 2.09897 A42 2.10092 -0.00000 -0.00002 -0.00002 -0.00004 2.10088 A43 2.09596 0.00000 0.00000 0.00000 0.00001 2.09596 A44 2.09750 -0.00000 -0.00001 -0.00002 -0.00003 2.09747 A45 2.08973 0.00000 0.00001 0.00002 0.00002 2.08975 A46 2.11909 -0.00001 -0.00002 -0.00001 -0.00003 2.11906 A47 2.07580 0.00000 0.00001 0.00000 0.00001 2.07581 A48 2.08829 0.00000 0.00001 0.00001 0.00002 2.08831 D1 -3.14144 -0.00000 -0.00002 -0.00012 -0.00014 -3.14158 D2 -0.00012 0.00000 0.00019 -0.00008 0.00011 -0.00001 D3 0.00009 -0.00000 0.00014 -0.00023 -0.00009 0.00000 D4 3.14141 0.00000 0.00035 -0.00019 0.00017 3.14158 D5 -0.00121 0.00000 0.00098 -0.00010 0.00088 -0.00032 D6 3.14045 0.00000 0.00094 -0.00011 0.00083 3.14128 D7 3.14045 0.00000 0.00082 0.00001 0.00083 3.14128 D8 -0.00108 0.00000 0.00078 -0.00001 0.00077 -0.00031 D9 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D10 -3.14151 0.00000 -0.00016 0.00003 -0.00013 3.14155 D11 -3.14133 -0.00000 -0.00020 -0.00004 -0.00024 -3.14157 D12 0.00035 -0.00000 -0.00037 -0.00001 -0.00037 -0.00002 D13 -3.14147 -0.00000 0.00002 -0.00011 -0.00009 -3.14156 D14 0.00019 -0.00001 0.00016 -0.00022 -0.00006 0.00013 D15 0.00003 -0.00000 0.00019 -0.00014 0.00004 0.00007 D16 -3.14149 -0.00000 0.00033 -0.00026 0.00007 -3.14142 D17 3.14124 -0.00000 0.00083 0.00008 0.00092 -3.14103 D18 -0.00036 0.00000 0.00087 0.00008 0.00094 0.00058 D19 -0.00043 0.00000 0.00070 0.00019 0.00089 0.00046 D20 3.14116 0.00000 0.00073 0.00018 0.00091 -3.14111 D21 -3.14157 -0.00000 -0.00005 -0.00002 -0.00006 3.14155 D22 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D23 0.00003 -0.00000 -0.00008 -0.00001 -0.00009 -0.00005 D24 -3.14157 -0.00000 -0.00004 -0.00001 -0.00005 3.14157 D25 3.14157 0.00000 0.00004 0.00001 0.00006 -3.14156 D26 -0.00006 0.00000 0.00014 -0.00000 0.00014 0.00008 D27 -0.00003 0.00000 0.00008 0.00000 0.00008 0.00005 D28 3.14153 0.00000 0.00017 -0.00001 0.00016 -3.14150 D29 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00002 D30 3.14159 -0.00000 0.00003 -0.00001 0.00002 -3.14158 D31 3.14159 0.00000 -0.00001 0.00001 -0.00000 3.14159 D32 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 D33 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 D34 -3.14158 -0.00000 -0.00002 -0.00001 -0.00002 3.14158 D35 3.14157 0.00000 0.00003 0.00001 0.00004 -3.14157 D36 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 D37 0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00002 D38 -3.14157 0.00000 -0.00006 0.00001 -0.00006 3.14156 D39 3.14159 0.00000 0.00002 -0.00000 0.00001 -3.14158 D40 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 D41 0.00001 -0.00000 -0.00003 0.00000 -0.00002 -0.00002 D42 -3.14155 -0.00000 -0.00012 0.00002 -0.00010 3.14153 D43 3.14159 -0.00000 0.00001 -0.00001 0.00000 -3.14159 D44 0.00003 -0.00000 -0.00008 0.00001 -0.00008 -0.00004 D45 3.14152 -0.00000 0.00006 -0.00001 0.00004 3.14156 D46 -0.00024 0.00000 0.00016 0.00002 0.00018 -0.00006 D47 -0.00014 0.00000 0.00010 0.00000 0.00010 -0.00004 D48 3.14129 0.00000 0.00020 0.00004 0.00024 3.14152 D49 -3.14151 0.00000 -0.00006 0.00000 -0.00005 -3.14156 D50 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D51 0.00014 -0.00000 -0.00009 -0.00001 -0.00010 0.00004 D52 -3.14153 -0.00000 -0.00005 0.00000 -0.00005 -3.14157 D53 0.00005 -0.00000 -0.00004 0.00001 -0.00003 0.00002 D54 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D55 -3.14138 -0.00000 -0.00014 -0.00003 -0.00017 -3.14155 D56 0.00014 -0.00000 -0.00010 -0.00001 -0.00011 0.00003 D57 0.00005 -0.00000 -0.00003 -0.00001 -0.00004 0.00001 D58 3.14157 0.00000 0.00002 -0.00000 0.00002 3.14158 D59 -3.14147 -0.00000 -0.00007 -0.00002 -0.00009 -3.14157 D60 0.00005 -0.00000 -0.00003 -0.00001 -0.00004 0.00001 D61 -0.00004 0.00000 0.00003 -0.00000 0.00003 -0.00001 D62 3.14154 0.00000 0.00004 0.00000 0.00004 3.14158 D63 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D64 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D65 -0.00005 0.00000 0.00003 0.00001 0.00004 -0.00001 D66 -3.14157 -0.00000 -0.00002 -0.00000 -0.00002 -3.14159 D67 3.14155 0.00000 0.00003 0.00001 0.00003 3.14159 D68 0.00004 -0.00000 -0.00002 -0.00000 -0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003898 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.630368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224721 0.004706 0.144975 2 6 0 1.023416 0.001413 -0.378570 3 6 0 2.283503 -0.002928 0.349087 4 6 0 2.453976 -0.004521 1.691806 5 6 0 3.720049 -0.008848 2.424373 6 6 0 3.685890 -0.010586 3.832627 7 6 0 4.856817 -0.014734 4.587311 8 6 0 6.098929 -0.017241 3.951479 9 6 0 6.154063 -0.015529 2.553805 10 6 0 4.984915 -0.011391 1.800758 11 1 0 5.054585 -0.010080 0.717046 12 1 0 7.116587 -0.017422 2.048734 13 1 0 7.015082 -0.020466 4.535598 14 1 0 4.798636 -0.016002 5.672629 15 1 0 2.721454 -0.008658 4.335670 16 1 0 1.568887 -0.002526 2.327259 17 6 0 -1.492099 0.009057 -0.585327 18 6 0 -1.584344 0.010835 -1.992547 19 6 0 -2.821017 0.014961 -2.628646 20 6 0 -4.003939 0.017463 -1.882170 21 6 0 -3.933652 0.015791 -0.488545 22 6 0 -2.694674 0.011656 0.148275 23 1 0 -2.648201 0.010372 1.235026 24 1 0 -4.844524 0.017714 0.104423 25 1 0 -4.967832 0.020695 -2.383609 26 1 0 -2.864774 0.016257 -3.714756 27 1 0 -0.680612 0.009001 -2.594673 28 1 0 -0.332628 0.004154 1.229199 29 1 0 1.130249 0.001951 -1.461825 30 1 0 3.168317 -0.005091 -0.284910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353497 0.000000 3 C 2.516526 1.455103 0.000000 4 C 3.093248 2.516544 1.353498 0.000000 5 C 4.555990 3.889528 2.523987 1.462742 0.000000 6 C 5.375118 4.982279 3.755237 2.469973 1.408670 7 C 6.749574 6.273372 4.958288 3.762672 2.443476 8 C 7.380955 6.671620 5.247372 4.288586 2.826870 9 C 6.818486 5.909539 4.454456 3.799186 2.437463 10 C 5.466460 4.521406 3.066765 2.533293 1.410244 11 H 5.310231 4.177420 2.795414 2.777293 2.167015 12 H 7.584167 6.558880 5.123253 4.676271 3.417258 13 H 8.467169 7.749168 6.317834 5.375044 3.913394 14 H 7.469237 7.132293 5.887798 4.620013 3.422656 15 H 5.122699 5.010738 4.010571 2.657363 2.156444 16 H 2.824791 2.760265 2.103292 1.089581 2.153362 17 C 1.462739 2.524009 3.889530 4.555987 6.018729 18 C 2.533301 3.066826 4.521469 5.466509 6.902619 19 C 3.799188 4.454513 5.909597 6.818521 8.265537 20 C 4.288586 5.247415 6.671645 7.380952 8.843471 21 C 3.762664 4.958308 6.273355 6.749528 8.189312 22 C 2.469965 3.755244 4.982247 5.375067 6.806593 23 H 2.657349 4.010554 5.010666 5.122605 6.478389 24 H 4.620000 5.887807 7.132255 7.469162 8.873262 25 H 5.375044 6.317880 7.749197 8.467165 9.929594 26 H 4.676274 5.123316 6.558959 7.584223 9.002745 27 H 2.777323 2.795510 4.177540 5.310341 6.675099 28 H 1.089581 2.103279 2.760215 2.824755 4.225258 29 H 2.101846 1.088511 2.146956 3.420188 4.670087 30 H 3.420175 2.146955 1.088509 2.101829 2.764893 6 7 8 9 10 6 C 0.000000 7 C 1.393066 0.000000 8 C 2.415973 1.395396 0.000000 9 C 2.779800 2.412052 1.398762 0.000000 10 C 2.411630 2.789497 2.422119 1.390685 0.000000 11 H 3.402966 3.875317 3.398862 2.140693 1.085951 12 H 3.866782 3.398667 2.157792 1.086992 2.146056 13 H 3.402614 2.158892 1.086528 2.160760 3.406026 14 H 2.150311 1.086877 2.157109 3.400624 3.876352 15 H 1.087747 2.150148 3.399267 3.867544 3.398388 16 H 2.597673 3.989795 4.812441 4.590788 3.456375 17 C 6.806635 8.189351 8.843472 8.265503 6.902574 18 C 7.855475 9.207808 9.714161 8.975130 7.585830 19 C 9.169981 10.536605 11.084427 10.363918 8.975126 20 C 9.580875 10.971245 11.666216 11.084402 9.714128 21 C 8.759603 10.150743 10.971216 10.536549 9.207740 22 C 7.367940 8.759609 9.580848 9.169922 7.855401 23 H 6.846071 8.219717 9.159267 8.900545 7.654083 24 H 9.309580 10.687065 11.600010 11.268075 9.974782 25 H 10.655022 12.046523 12.751783 12.168645 10.796626 26 H 9.993744 11.337911 11.794925 10.983410 9.593710 27 H 7.770258 9.068879 9.424169 8.556881 7.170664 28 H 4.788167 6.181231 6.983996 6.620584 5.348195 29 H 5.879004 7.104902 7.347926 6.431508 5.050057 30 H 4.149943 5.156516 5.151274 4.119841 2.765878 11 12 13 14 15 11 H 0.000000 12 H 2.454649 0.000000 13 H 4.292435 2.488936 0.000000 14 H 4.962192 4.301803 2.491082 0.000000 15 H 4.305571 4.954528 4.298297 2.470263 0.000000 16 H 3.839653 5.554708 5.876915 4.650050 2.315635 17 C 6.674999 9.002692 9.929596 8.873330 6.478468 18 C 7.170614 9.593694 10.796656 9.974872 7.654189 19 C 8.556833 10.983393 12.168669 11.268151 8.900631 20 C 9.424093 11.794886 12.751785 11.600062 9.159319 21 C 9.068766 11.337842 12.046497 10.687091 8.219737 22 C 7.770134 9.993670 10.654999 9.309616 6.846103 23 H 7.720210 9.798673 10.211453 8.668818 6.200609 24 H 9.918087 12.118159 12.660452 11.135376 8.668805 25 H 10.491132 12.871687 13.837173 12.660498 10.211498 26 H 9.075120 11.525907 12.871723 12.118246 9.798771 27 H 6.622713 9.075144 10.491203 9.918219 7.720363 28 H 5.411522 7.494192 8.057402 6.787809 4.356345 29 H 4.488656 6.939787 8.402431 8.022333 6.011905 30 H 2.135872 4.586381 6.167264 6.176595 4.642139 16 17 18 19 20 16 H 0.000000 17 C 4.225272 0.000000 18 C 5.348249 1.410242 0.000000 19 C 6.620616 2.437460 1.390683 0.000000 20 C 6.983987 2.826873 2.422120 1.398763 0.000000 21 C 6.181182 2.443479 2.789497 2.412051 1.395398 22 C 4.788123 1.408675 2.411628 2.779795 2.415971 23 H 4.356257 2.156446 3.398385 3.867538 3.399263 24 H 6.787728 3.422658 3.876353 3.400626 2.157113 25 H 8.057388 3.913397 3.406027 2.160762 1.086527 26 H 7.494240 3.417253 2.146051 1.086992 2.157792 27 H 5.411634 2.167021 1.085951 2.140682 3.398857 28 H 2.195800 2.153346 3.456368 4.590769 4.812413 29 H 3.814391 2.764961 2.766001 4.119969 5.151390 30 H 3.062940 4.670109 5.050154 6.431611 7.347993 21 22 23 24 25 21 C 0.000000 22 C 1.393062 0.000000 23 H 2.150141 1.087745 0.000000 24 H 1.086878 2.150306 2.470253 0.000000 25 H 2.158894 3.402611 4.298292 2.491087 0.000000 26 H 3.398667 3.866777 4.954521 4.301807 2.488941 27 H 3.875318 3.402971 4.305578 4.962193 4.292429 28 H 3.989755 2.597636 2.315589 4.650001 5.876884 29 H 5.156603 4.150006 4.642173 6.176674 6.167385 30 H 7.104918 5.878995 6.011849 8.022326 8.402507 26 27 28 29 30 26 H 0.000000 27 H 2.454629 0.000000 28 H 5.554691 3.839676 0.000000 29 H 4.586514 2.136027 3.062944 0.000000 30 H 6.939919 4.488815 3.814344 2.353486 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3539280 0.1526663 0.1433680 Standard basis: 6-31G(d) (6D, 7F) 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 873.2032216968 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 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-1704971/133842/Gau-94586.chk" B after Tr= -0.000014 -0.000003 0.000024 Rot= 1.000000 0.000000 -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) = -618.111016151 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001689 0.000002331 -0.000001192 2 6 -0.000001676 -0.000000971 -0.000001228 3 6 0.000002866 0.000000851 0.000000306 4 6 0.000000689 -0.000003569 0.000000205 5 6 0.000000135 0.000000095 -0.000000237 6 6 0.000000032 -0.000000157 0.000000161 7 6 0.000000932 0.000000157 -0.000000227 8 6 -0.000000259 0.000000404 0.000000096 9 6 -0.000000132 -0.000000553 0.000000767 10 6 -0.000000949 -0.000000458 -0.000000361 11 1 0.000000022 0.000000064 0.000000041 12 1 -0.000000365 0.000000206 -0.000000131 13 1 -0.000000183 -0.000000089 0.000000094 14 1 -0.000000410 -0.000000071 -0.000000041 15 1 0.000000364 0.000000077 0.000000191 16 1 0.000000580 0.000002112 0.000000487 17 6 0.000001584 0.000000472 -0.000000622 18 6 -0.000001225 -0.000000559 -0.000000737 19 6 0.000001265 0.000000219 0.000000172 20 6 0.000000087 0.000000164 -0.000000210 21 6 0.000001013 0.000000557 0.000001054 22 6 -0.000002424 -0.000000322 0.000000126 23 1 0.000000533 -0.000000066 -0.000000294 24 1 -0.000000116 -0.000000157 -0.000000502 25 1 0.000000119 -0.000000243 -0.000000118 26 1 -0.000000541 0.000000086 0.000000132 27 1 0.000000010 -0.000000507 0.000000433 28 1 -0.000000908 -0.000001484 -0.000000190 29 1 0.000001270 -0.000000971 0.000001580 30 1 -0.000000621 0.000002383 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000000930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004866 RMS 0.000000942 Search for a local minimum. Step number 6 out of a maximum of 157 on scan point 31 out of 31 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= -1.66D-08 DEPred=-1.63D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.60D-03 DXMaxT set to 8.51D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00092 0.00208 0.01255 0.01569 0.01641 Eigenvalues --- 0.01751 0.01757 0.01762 0.01763 0.01930 Eigenvalues --- 0.02030 0.02095 0.02158 0.02223 0.02270 Eigenvalues --- 0.02391 0.02417 0.02513 0.02599 0.02641 Eigenvalues --- 0.02658 0.02703 0.02708 0.02797 0.02848 Eigenvalues --- 0.03192 0.11555 0.12020 0.12154 0.13104 Eigenvalues --- 0.13832 0.14122 0.14481 0.14655 0.15584 Eigenvalues --- 0.15772 0.15956 0.15999 0.16004 0.16089 Eigenvalues --- 0.17094 0.18739 0.20061 0.21587 0.21792 Eigenvalues --- 0.21834 0.22044 0.22252 0.22418 0.23373 Eigenvalues --- 0.23654 0.25407 0.32093 0.32261 0.32749 Eigenvalues --- 0.33829 0.34395 0.34786 0.34797 0.34808 Eigenvalues --- 0.34813 0.34816 0.34821 0.34829 0.34848 Eigenvalues --- 0.34874 0.34886 0.35035 0.35239 0.36244 Eigenvalues --- 0.38062 0.38346 0.38533 0.40393 0.40624 Eigenvalues --- 0.41919 0.41987 0.43361 0.44138 0.47397 Eigenvalues --- 0.49453 0.60570 0.642511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.82107946D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.31345 0.81437 -0.12782 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013155 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 2.55774 0.00000 -0.00000 0.00001 0.00000 2.55774 R2 2.76418 -0.00000 0.00001 -0.00001 -0.00000 2.76418 R3 2.05901 -0.00000 -0.00000 0.00000 0.00000 2.05901 R4 2.74975 0.00000 0.00000 0.00000 0.00000 2.74975 R5 2.05699 -0.00000 0.00000 -0.00001 -0.00000 2.05698 R6 2.55774 0.00000 -0.00001 0.00001 0.00000 2.55774 R7 2.05698 -0.00000 0.00001 -0.00001 -0.00000 2.05698 R8 2.76418 -0.00000 0.00001 -0.00001 0.00000 2.76418 R9 2.05901 -0.00000 0.00000 -0.00000 0.00000 2.05901 R10 2.66200 0.00000 -0.00000 -0.00000 -0.00000 2.66200 R11 2.66497 -0.00000 -0.00000 0.00000 -0.00000 2.66497 R12 2.63251 0.00000 -0.00000 0.00000 0.00000 2.63251 R13 2.05554 -0.00000 -0.00000 -0.00000 -0.00000 2.05554 R14 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R15 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R16 2.64328 -0.00000 0.00000 -0.00000 -0.00000 2.64328 R17 2.05324 -0.00000 0.00000 -0.00000 -0.00000 2.05324 R18 2.62801 -0.00000 0.00000 -0.00000 0.00000 2.62801 R19 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R20 2.05215 0.00000 0.00000 -0.00000 0.00000 2.05215 R21 2.66497 0.00000 0.00000 -0.00000 0.00000 2.66497 R22 2.66201 0.00000 0.00000 0.00000 0.00000 2.66201 R23 2.62801 -0.00000 -0.00000 -0.00000 -0.00000 2.62801 R24 2.05215 -0.00000 -0.00000 0.00000 -0.00000 2.05215 R25 2.64328 -0.00000 0.00000 -0.00000 0.00000 2.64328 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.63692 0.00000 -0.00000 0.00000 0.00000 2.63692 R28 2.05324 -0.00000 -0.00000 0.00000 -0.00000 2.05324 R29 2.63251 -0.00000 0.00000 -0.00000 -0.00000 2.63250 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 2.22167 0.00000 0.00007 -0.00006 0.00001 2.22167 A2 2.06716 0.00000 -0.00004 0.00005 0.00000 2.06716 A3 1.99436 -0.00000 -0.00002 0.00002 -0.00001 1.99435 A4 2.22074 0.00000 -0.00006 0.00008 0.00002 2.22076 A5 2.06627 -0.00000 0.00006 -0.00005 0.00000 2.06627 A6 1.99618 -0.00000 0.00001 -0.00002 -0.00002 1.99616 A7 2.22077 0.00000 -0.00004 0.00006 0.00002 2.22079 A8 1.99618 -0.00000 0.00003 -0.00004 -0.00001 1.99617 A9 2.06624 -0.00000 0.00001 -0.00002 -0.00001 2.06623 A10 2.22163 -0.00000 -0.00002 0.00000 -0.00002 2.22161 A11 2.06718 0.00000 -0.00002 0.00003 0.00001 2.06720 A12 1.99438 0.00000 0.00004 -0.00004 0.00001 1.99438 A13 2.07109 0.00000 0.00003 -0.00002 0.00001 2.07110 A14 2.15900 -0.00000 -0.00004 0.00003 -0.00001 2.15899 A15 2.05310 -0.00000 0.00002 -0.00002 0.00000 2.05310 A16 2.11906 -0.00000 -0.00001 0.00001 -0.00000 2.11906 A17 2.07582 0.00000 -0.00000 0.00001 0.00000 2.07582 A18 2.08831 -0.00000 0.00001 -0.00002 -0.00000 2.08831 A19 2.09597 0.00000 -0.00000 0.00000 0.00000 2.09597 A20 2.08975 -0.00000 0.00002 -0.00002 -0.00000 2.08975 A21 2.09747 0.00000 -0.00001 0.00002 0.00000 2.09747 A22 2.08334 -0.00000 0.00001 -0.00001 -0.00000 2.08334 A23 2.10088 0.00000 -0.00001 0.00001 0.00000 2.10088 A24 2.09896 0.00000 0.00000 -0.00000 0.00000 2.09896 A25 2.10359 0.00000 -0.00001 0.00001 0.00000 2.10359 A26 2.09346 0.00000 -0.00001 0.00001 0.00000 2.09346 A27 2.08614 -0.00000 0.00001 -0.00002 -0.00000 2.08614 A28 2.11133 -0.00000 -0.00001 0.00001 -0.00000 2.11133 A29 2.09305 0.00000 -0.00002 0.00002 -0.00000 2.09304 A30 2.07881 0.00000 0.00003 -0.00003 0.00000 2.07882 A31 2.15901 0.00000 0.00005 -0.00004 0.00001 2.15902 A32 2.07108 -0.00000 -0.00004 0.00003 -0.00000 2.07107 A33 2.05309 -0.00000 -0.00001 0.00001 -0.00000 2.05309 A34 2.11133 -0.00000 0.00000 -0.00000 0.00000 2.11133 A35 2.09306 -0.00000 0.00003 -0.00004 -0.00000 2.09306 A36 2.07880 0.00000 -0.00004 0.00004 0.00000 2.07880 A37 2.10359 0.00000 0.00001 -0.00001 -0.00000 2.10359 A38 2.08614 0.00000 -0.00001 0.00001 0.00000 2.08614 A39 2.09346 -0.00000 -0.00000 0.00000 -0.00000 2.09346 A40 2.08333 0.00000 -0.00001 0.00001 0.00000 2.08334 A41 2.09897 -0.00000 -0.00001 0.00001 0.00000 2.09897 A42 2.10088 -0.00000 0.00002 -0.00002 -0.00000 2.10088 A43 2.09596 -0.00000 -0.00001 0.00000 -0.00000 2.09596 A44 2.09747 -0.00000 0.00002 -0.00002 -0.00000 2.09747 A45 2.08975 0.00000 -0.00001 0.00001 0.00000 2.08975 A46 2.11906 0.00000 0.00002 -0.00001 0.00000 2.11906 A47 2.07581 -0.00000 -0.00001 0.00000 -0.00000 2.07581 A48 2.08831 0.00000 -0.00001 0.00001 0.00000 2.08831 D1 -3.14158 0.00000 0.00009 -0.00010 -0.00001 -3.14159 D2 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 D3 0.00000 -0.00000 0.00014 -0.00015 -0.00001 -0.00001 D4 3.14158 -0.00000 0.00007 -0.00006 0.00000 3.14158 D5 -0.00032 0.00000 0.00016 0.00005 0.00021 -0.00012 D6 3.14128 0.00000 0.00017 0.00003 0.00020 3.14148 D7 3.14128 0.00000 0.00011 0.00010 0.00021 3.14149 D8 -0.00031 0.00000 0.00012 0.00008 0.00020 -0.00010 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14155 0.00000 -0.00000 0.00001 0.00001 3.14156 D11 -3.14157 0.00000 0.00008 -0.00009 -0.00001 -3.14159 D12 -0.00002 0.00000 0.00007 -0.00008 -0.00000 -0.00002 D13 -3.14156 -0.00000 0.00006 -0.00008 -0.00003 -3.14159 D14 0.00013 -0.00000 0.00010 -0.00018 -0.00008 0.00006 D15 0.00007 -0.00000 0.00006 -0.00010 -0.00004 0.00003 D16 -3.14142 -0.00000 0.00010 -0.00019 -0.00009 -3.14150 D17 -3.14103 -0.00000 -0.00009 -0.00014 -0.00023 -3.14126 D18 0.00058 -0.00000 -0.00009 -0.00015 -0.00024 0.00034 D19 0.00046 0.00000 -0.00014 -0.00005 -0.00018 0.00028 D20 -3.14111 0.00000 -0.00013 -0.00006 -0.00019 -3.14131 D21 3.14155 0.00000 0.00001 -0.00000 0.00001 3.14157 D22 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 D23 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D24 3.14157 0.00000 0.00001 -0.00000 0.00001 3.14158 D25 -3.14156 -0.00000 -0.00001 -0.00000 -0.00001 -3.14157 D26 0.00008 0.00000 -0.00000 -0.00002 -0.00002 0.00005 D27 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 D28 -3.14150 -0.00000 0.00000 -0.00003 -0.00003 -3.14153 D29 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 D30 -3.14158 -0.00000 0.00001 -0.00001 -0.00001 -3.14158 D31 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D32 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D33 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D35 -3.14157 -0.00000 -0.00001 0.00000 -0.00001 -3.14158 D36 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 D37 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D38 3.14156 -0.00000 -0.00001 0.00002 0.00001 3.14157 D39 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D40 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 D41 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 D42 3.14153 -0.00000 -0.00001 0.00003 0.00002 3.14155 D43 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D44 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D45 3.14156 0.00000 0.00001 0.00000 0.00001 3.14158 D46 -0.00006 0.00000 -0.00002 0.00005 0.00003 -0.00003 D47 -0.00004 0.00000 -0.00000 0.00002 0.00002 -0.00002 D48 3.14152 0.00000 -0.00003 0.00007 0.00004 3.14156 D49 -3.14156 -0.00000 -0.00000 -0.00001 -0.00002 -3.14158 D50 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 D51 0.00004 -0.00000 0.00001 -0.00003 -0.00002 0.00002 D52 -3.14157 -0.00000 -0.00001 -0.00001 -0.00001 -3.14158 D53 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 D54 3.14159 -0.00000 -0.00001 0.00001 0.00000 -3.14159 D55 -3.14155 -0.00000 0.00002 -0.00005 -0.00003 -3.14157 D56 0.00003 -0.00000 0.00001 -0.00003 -0.00002 0.00001 D57 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 D58 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D59 -3.14157 -0.00000 0.00002 -0.00003 -0.00001 -3.14158 D60 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 D61 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 D62 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D63 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D64 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 D65 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 D66 -3.14159 0.00000 0.00001 -0.00001 -0.00000 -3.14159 D67 3.14159 -0.00000 -0.00001 0.00001 0.00000 3.14159 D68 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.115187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4627 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4551 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3535 -DE/DX = 0.0 ! ! R7 R(3,30) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4627 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4102 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3988 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0865 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3907 -DE/DX = 0.0 ! ! R19 R(9,12) 1.087 -DE/DX = 0.0 ! ! R20 R(10,11) 1.086 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4102 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4087 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3907 -DE/DX = 0.0 ! ! R24 R(18,27) 1.086 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3988 -DE/DX = 0.0 ! ! R26 R(19,26) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3954 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3931 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0869 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,17) 127.2922 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.4397 -DE/DX = 0.0 ! ! A3 A(17,1,28) 114.2681 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2391 -DE/DX = 0.0 ! ! A5 A(1,2,29) 118.3884 -DE/DX = 0.0 ! ! A6 A(3,2,29) 114.3725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 127.2406 -DE/DX = 0.0 ! ! A8 A(2,3,30) 114.3725 -DE/DX = 0.0 ! ! A9 A(4,3,30) 118.3869 -DE/DX = 0.0 ! ! A10 A(3,4,5) 127.2899 -DE/DX = 0.0 ! ! A11 A(3,4,16) 118.4408 -DE/DX = 0.0 ! ! A12 A(5,4,16) 114.2693 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.6648 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.7013 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.6339 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.4131 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.9355 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6515 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.0899 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.734 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.176 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.3665 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.3717 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2618 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.5266 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.9464 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.527 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.97 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.9227 -DE/DX = 0.0 ! ! A30 A(9,10,11) 119.1072 -DE/DX = 0.0 ! ! A31 A(1,17,18) 123.7023 -DE/DX = 0.0 ! ! A32 A(1,17,22) 118.6641 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.6336 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.9701 -DE/DX = 0.0 ! ! A35 A(17,18,27) 119.9235 -DE/DX = 0.0 ! ! A36 A(19,18,27) 119.1064 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.5268 -DE/DX = 0.0 ! ! A38 A(18,19,26) 119.5268 -DE/DX = 0.0 ! ! A39 A(20,19,26) 119.9464 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.3663 -DE/DX = 0.0 ! ! A41 A(19,20,25) 120.262 -DE/DX = 0.0 ! ! A42 A(21,20,25) 120.3717 -DE/DX = 0.0 ! ! A43 A(20,21,22) 120.0899 -DE/DX = 0.0 ! ! A44 A(20,21,24) 120.1762 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.7339 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.4133 -DE/DX = 0.0 ! ! A47 A(17,22,23) 118.9354 -DE/DX = 0.0 ! ! A48 A(21,22,23) 119.6513 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -179.9993 -DE/DX = 0.0 ! ! D2 D(17,1,2,29) -0.0005 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D4 D(28,1,2,29) 179.999 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) -0.0186 -DE/DX = 0.0 ! ! D6 D(2,1,17,22) 179.9819 -DE/DX = 0.0 ! ! D7 D(28,1,17,18) 179.9819 -DE/DX = 0.0 ! ! D8 D(28,1,17,22) -0.0176 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,30) 179.9976 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) -179.9988 -DE/DX = 0.0 ! ! D12 D(29,2,3,30) -0.0012 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -179.9983 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.0076 -DE/DX = 0.0 ! ! D15 D(30,3,4,5) 0.0042 -DE/DX = 0.0 ! ! D16 D(30,3,4,16) -179.9899 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -179.9678 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 0.0331 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 0.0266 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -179.9725 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.9978 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) -0.0006 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -0.0031 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 179.9985 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) -179.998 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) 0.0045 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 0.0029 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -179.9946 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0012 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.9991 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) 179.9996 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.0007 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0009 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.9993 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.9988 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) -0.0004 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.001 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 179.998 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9995 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.0004 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.0009 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.9966 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.9999 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) -0.0024 -DE/DX = 0.0 ! ! D45 D(1,17,18,19) 179.9983 -DE/DX = 0.0 ! ! D46 D(1,17,18,27) -0.0035 -DE/DX = 0.0 ! ! D47 D(22,17,18,19) -0.0022 -DE/DX = 0.0 ! ! D48 D(22,17,18,27) 179.996 -DE/DX = 0.0 ! ! D49 D(1,17,22,21) -179.9983 -DE/DX = 0.0 ! ! D50 D(1,17,22,23) 0.0006 -DE/DX = 0.0 ! ! D51 D(18,17,22,21) 0.0022 -DE/DX = 0.0 ! ! D52 D(18,17,22,23) -179.9989 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0009 -DE/DX = 0.0 ! ! D54 D(17,18,19,26) -180.0 -DE/DX = 0.0 ! ! D55 D(27,18,19,20) -179.9974 -DE/DX = 0.0 ! ! D56 D(27,18,19,26) 0.0017 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 0.0005 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) 179.9994 -DE/DX = 0.0 ! ! D59 D(26,19,20,21) -179.9986 -DE/DX = 0.0 ! ! D60 D(26,19,20,25) 0.0004 -DE/DX = 0.0 ! ! D61 D(19,20,21,22) -0.0005 -DE/DX = 0.0 ! ! D62 D(19,20,21,24) 179.999 -DE/DX = 0.0 ! ! D63 D(25,20,21,22) -179.9994 -DE/DX = 0.0 ! ! D64 D(25,20,21,24) 0.0001 -DE/DX = 0.0 ! ! D65 D(20,21,22,17) -0.0009 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -179.9997 -DE/DX = 0.0 ! ! D67 D(24,21,22,17) 179.9996 -DE/DX = 0.0 ! ! D68 D(24,21,22,23) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -618.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.111016 -0.111156 -0.111244 -0.110775 -0.109472 R1 1.353467 1.353372 1.352827 1.351755 1.350134 R2 1.462742 1.462991 1.463686 1.464819 1.466301 R3 1.089593 1.089635 1.089711 1.089794 1.089831 R4 1.455075 1.454931 1.455198 1.456828 1.460235 R5 1.088522 1.088762 1.089266 1.089833 1.090487 R6 1.353466 1.353372 1.352824 1.351756 1.350134 R7 1.088524 1.088760 1.089262 1.089839 1.090484 R8 1.462737 1.462992 1.463687 1.464825 1.466309 R9 1.089594 1.089632 1.089713 1.089795 1.089831 R10 1.408692 1.408519 1.408194 1.407761 1.407237 R11 1.410209 1.410048 1.409661 1.409223 1.408804 R12 1.393080 1.393085 1.393182 1.393314 1.393543 R13 1.087741 1.087741 1.087729 1.087718 1.087716 R14 1.395385 1.395491 1.395572 1.395566 1.395458 R15 1.086882 1.086881 1.086883 1.086884 1.086887 R16 1.398770 1.398676 1.398551 1.398454 1.398404 R17 1.086530 1.086540 1.086557 1.086576 1.086589 R18 1.390714 1.390827 1.391042 1.391239 1.391367 R19 1.086983 1.086991 1.086992 1.086990 1.086992 R20 1.085950 1.085999 1.086085 1.086155 1.086210 R21 1.410211 1.410042 1.409657 1.409229 1.408796 R22 1.408685 1.408517 1.408192 1.407763 1.407243 R23 1.390717 1.390834 1.391044 1.391236 1.391372 R24 1.085949 1.086002 1.086084 1.086156 1.086212 R25 1.398770 1.398673 1.398553 1.398455 1.398403 R26 1.086984 1.086992 1.086992 1.086989 1.086992 R27 1.395382 1.395493 1.395573 1.395562 1.395459 R28 1.086530 1.086539 1.086557 1.086576 1.086589 R29 1.393086 1.393085 1.393180 1.393320 1.393542 R30 1.086882 1.086880 1.086883 1.086884 1.086887 R31 1.087742 1.087740 1.087729 1.087720 1.087717 A1 127.288896 127.213029 127.182052 127.226706 127.270681 A2 118.437586 118.310941 118.021336 117.736048 117.565510 A3 114.273518 114.462992 114.774297 115.020089 115.155892 A4 127.246710 126.850985 126.021282 125.173918 124.601016 A5 118.386042 118.508674 118.814405 119.132578 119.340100 A6 114.367247 114.637032 115.130818 115.563621 115.763223 A7 127.245211 126.851605 126.022909 125.176853 124.600518 A8 114.366852 114.637081 115.129819 115.564222 115.763743 A9 118.387937 118.508062 118.813928 119.128672 119.339921 A10 127.291999 127.210878 127.181749 127.217838 127.271014 A11 118.436156 118.311347 118.021187 117.738951 117.564425 A12 114.271845 114.464846 114.774818 115.025804 115.156717 A13 118.664651 118.748198 118.834929 118.872493 118.872457 A14 123.701084 123.578317 123.436796 123.347901 123.308493 A15 117.634265 117.673344 117.728169 117.779584 117.819049 A16 121.413474 121.381449 121.343321 121.311885 121.291833 A17 118.935601 118.946954 118.962530 118.978402 118.995435 A18 119.650925 119.671196 119.693412 119.708884 119.711937 A19 120.089617 120.092269 120.091096 120.088861 120.085447 A20 119.736196 119.737990 119.743932 119.750110 119.749699 A21 120.174188 120.169739 120.164969 120.161023 120.164836 A22 119.365759 119.383880 119.405206 119.421420 119.428067 A23 120.369371 120.359681 120.345858 120.334706 120.333110 A24 120.264870 120.255922 120.248012 120.242773 120.237703 A25 120.527851 120.506013 120.480070 120.457707 120.444098 A26 119.946615 119.951379 119.958322 119.965930 119.968592 A27 119.525534 119.541838 119.560130 119.574613 119.585662 A28 120.969035 120.960772 120.948022 120.935907 120.926966 A29 119.921375 119.866619 119.810033 119.775284 119.770923 A30 119.109590 119.170275 119.237690 119.283762 119.297008 A31 123.699590 123.581202 123.436937 123.352310 123.307774 A32 118.665992 118.745439 118.833778 118.868747 118.872350 A33 117.634418 117.673224 117.729180 117.778916 117.819864 A34 120.969014 120.960348 120.948011 120.936483 120.926867 A35 119.920928 119.867335 119.807800 119.777873 119.771475 A36 119.110058 119.169962 119.239974 119.280645 119.296493 A37 120.527736 120.506513 120.479290 120.457702 120.443853 A38 119.525285 119.541374 119.560297 119.574863 119.585643 A39 119.946979 119.951333 119.958951 119.965692 119.968887 A40 119.365758 119.383638 119.405580 119.421203 119.428585 A41 120.264835 120.255936 120.247832 120.243281 120.237790 A42 120.369406 120.359906 120.345656 120.334432 120.332600 A43 120.089804 120.091812 120.091536 120.089169 120.085362 A44 120.174334 120.170105 120.164385 120.160721 120.164626 A45 119.735862 119.738081 119.744076 119.750105 119.749993 A46 121.413270 121.382154 121.342252 121.311953 121.291429 A47 118.936107 118.946518 118.963327 118.977816 118.995224 A48 119.650623 119.670912 119.693693 119.709421 119.712597 D1 -180.000001 -178.657955 -178.492190 -179.257739 179.468485 D2 0.000000 2.042200 3.722196 5.078545 5.988945 D3 0.000001 2.734694 3.324729 2.332193 0.547381 D4 180.000002 -176.565151 -174.460885 -173.331523 -172.932159 D5 0.000001 6.681463 9.292663 10.128401 10.062901 D6 -180.000000 -173.455186 -170.828515 -169.932453 -169.897511 D7 -180.000002 -174.665519 -172.473826 -171.424573 -170.993736 D8 -0.000003 5.197832 7.404995 8.514573 9.045852 D9 0.000000 12.000004 24.000011 36.000012 47.999992 D10 180.000000 -168.671018 -158.138199 -148.204615 -138.312242 D11 -180.000000 -168.676871 -158.143031 -148.198492 -138.310571 D12 0.000000 10.652108 19.718759 27.596881 35.377195 D13 180.000000 -178.647978 -178.486862 -179.256272 179.462036 D14 0.000000 2.738866 3.327222 2.345110 0.535984 D15 0.000000 2.046118 3.722539 5.086150 5.984182 D16 180.000000 -176.567038 -174.463377 -173.312468 -172.941869 D17 -180.000000 -173.479382 -170.824775 -169.850800 -169.927875 D18 0.000000 6.660928 9.296532 10.203836 10.089096 D19 -0.000002 5.179236 7.411481 8.585011 9.020315 D20 180.000000 -174.680454 -172.467211 -171.360353 -170.962713 D21 180.000001 179.652001 179.474264 179.370613 179.327524 D22 0.000001 -0.116736 -0.212276 -0.297285 -0.347175 D23 0.000000 -0.479995 -0.640099 -0.680972 -0.688513 D24 -180.000000 179.751268 179.673361 179.651129 179.636788 D25 180.000000 -179.583790 -179.368930 -179.258608 -179.237351 D26 0.000000 0.976556 1.387213 1.564505 1.590150 D27 0.000000 0.555115 0.751124 0.795469 0.779453 D28 180.000001 -178.884538 -178.492734 -178.381417 -178.393046 D29 -0.000001 0.123466 0.158052 0.168966 0.188352 D30 179.999999 -179.892587 -179.859163 -179.859427 -179.859640 D31 -180.000001 179.890556 179.842338 179.834475 179.860755 D32 0.000000 -0.125498 -0.174878 -0.193917 -0.187237 D33 0.000002 0.171929 0.231420 0.247773 0.239849 D34 180.000000 179.911167 179.882671 179.867212 179.855691 D35 180.000002 -179.811947 -179.751291 -179.723717 -179.711958 D36 0.000000 -0.072710 -0.100040 -0.104278 -0.096116 D37 0.000000 -0.095788 -0.119232 -0.132137 -0.147657 D38 -180.000001 179.583507 179.436606 179.384541 179.383405 D39 180.000000 -179.835301 -179.770831 -179.751932 -179.763872 D40 0.000001 -0.156006 -0.214992 -0.235254 -0.232810 D41 0.000000 -0.277072 -0.384392 -0.402259 -0.374250 D42 180.000000 179.166424 178.863731 178.778618 178.802117 D43 180.000000 -179.957675 -179.941992 -179.920821 -179.907102 D44 -0.000001 -0.514179 -0.693869 -0.739944 -0.730734 D45 -180.000002 -179.576049 -179.365806 -179.269606 -179.223888 D46 -0.000001 0.986847 1.386729 1.549684 1.608683 D47 0.000000 0.559235 0.754121 0.790628 0.736915 D48 180.000000 -178.877868 -178.493343 -178.390082 -178.430515 D49 180.000001 179.644559 179.470846 179.382398 179.314946 D50 0.000000 -0.119970 -0.217768 -0.289131 -0.369109 D51 0.000000 -0.483988 -0.643397 -0.675056 -0.647646 D52 179.999999 179.751483 179.667990 179.653416 179.668300 D53 0.000000 -0.278463 -0.385105 -0.401132 -0.357701 D54 180.000000 -179.957151 -179.945014 -179.920776 -179.894962 D55 180.000000 179.162507 178.866572 178.783596 178.813630 D56 -0.000001 -0.516181 -0.693337 -0.736048 -0.723630 D57 0.000000 -0.097406 -0.120594 -0.130449 -0.135127 D58 180.000000 -179.836213 -179.770609 -179.753085 -179.768001 D59 180.000000 179.579965 179.437561 179.387317 179.400359 D60 0.000001 -0.158841 -0.212455 -0.235319 -0.232515 D61 0.000000 0.173689 0.232489 0.247131 0.225553 D62 180.000002 -179.812180 -179.746760 -179.727103 -179.724740 D63 -180.000000 179.912218 179.882154 179.869416 179.858072 D64 0.000000 -0.073651 -0.097094 -0.104818 -0.092221 D65 0.000000 0.124569 0.159359 0.165717 0.175355 D66 180.000001 179.887421 179.845735 179.834879 179.857177 D67 180.000000 -179.889501 -179.861305 -179.859943 -179.874145 D68 0.000000 -0.126649 -0.174929 -0.190781 -0.192323 6 7 8 9 10 Eigenvalues -- -0.107403 -0.104947 -0.102686 -0.101451 -0.102266 R1 1.348064 1.345773 1.343725 1.342761 1.344399 R2 1.467946 1.469719 1.471076 1.471551 1.470102 R3 1.089839 1.089873 1.089985 1.090219 1.090536 R4 1.465418 1.471918 1.478992 1.484039 1.480612 R5 1.091210 1.091837 1.092127 1.091702 1.090941 R6 1.348071 1.345759 1.343726 1.342770 1.344393 R7 1.091198 1.091862 1.092121 1.091692 1.090943 R8 1.467955 1.469633 1.471073 1.471545 1.470069 R9 1.089833 1.089875 1.089987 1.090221 1.090536 R10 1.406821 1.406303 1.405963 1.405905 1.406268 R11 1.408285 1.407887 1.407661 1.407675 1.407944 R12 1.393666 1.393930 1.394113 1.394185 1.393992 R13 1.087726 1.087734 1.087737 1.087744 1.087740 R14 1.395411 1.395223 1.395027 1.394885 1.395072 R15 1.086894 1.086887 1.086886 1.086883 1.086885 R16 1.398274 1.398278 1.398292 1.398358 1.398352 R17 1.086594 1.086609 1.086611 1.086608 1.086597 R18 1.391565 1.391648 1.391638 1.391550 1.391525 R19 1.086993 1.086992 1.086992 1.086992 1.086993 R20 1.086252 1.086280 1.086254 1.086208 1.086211 R21 1.408282 1.407929 1.407655 1.407667 1.407943 R22 1.406813 1.406314 1.405966 1.405902 1.406264 R23 1.391569 1.391638 1.391644 1.391552 1.391529 R24 1.086258 1.086270 1.086254 1.086208 1.086206 R25 1.398285 1.398275 1.398286 1.398353 1.398348 R26 1.086993 1.086992 1.086992 1.086992 1.086993 R27 1.395411 1.395212 1.395031 1.394886 1.395066 R28 1.086595 1.086608 1.086611 1.086608 1.086598 R29 1.393674 1.393934 1.394110 1.394185 1.393997 R30 1.086894 1.086888 1.086887 1.086884 1.086885 R31 1.087724 1.087731 1.087737 1.087743 1.087735 A1 127.302771 127.348548 127.447508 127.589773 127.412797 A2 117.520917 117.561621 117.626855 117.682622 117.830149 A3 115.174121 115.089646 114.925580 114.726328 114.756497 A4 124.367753 124.344766 124.275232 123.999885 123.737416 A5 119.432601 119.484004 119.609600 119.774965 119.493324 A6 115.735995 115.649540 115.745816 116.189692 116.566427 A7 124.363831 124.350115 124.277640 123.993701 123.734262 A8 115.736247 115.652132 115.743264 116.193973 116.566120 A9 119.437084 119.475788 119.610879 119.776591 119.496077 A10 127.313155 127.328861 127.451079 127.594589 127.416970 A11 117.515614 117.572536 117.625867 117.679394 117.829326 A12 115.169256 115.098366 114.922985 114.724806 114.753110 A13 118.841939 118.810358 118.734886 118.665701 118.753663 A14 123.307850 123.314556 123.395068 123.489918 123.394468 A15 117.850185 117.875066 117.870043 117.844370 117.851864 A16 121.278392 121.275165 121.290629 121.317435 121.298872 A17 119.000014 119.020539 119.020794 119.011635 119.016462 A18 119.720849 119.703704 119.688226 119.670926 119.684209 A19 120.082292 120.072876 120.064325 120.057247 120.069370 A20 119.756615 119.750207 119.751349 119.749417 119.745430 A21 120.161056 120.176831 120.184285 120.193336 120.185148 A22 119.429656 119.429312 119.420454 119.408061 119.412377 A23 120.323689 120.336492 120.342979 120.353670 120.348500 A24 120.245657 120.233236 120.236013 120.238267 120.238583 A25 120.434532 120.431807 120.437697 120.451406 120.452334 A26 119.984103 119.977789 119.977536 119.974944 119.973771 A27 119.579970 119.589159 119.584130 119.573645 119.573226 A28 120.921058 120.912335 120.914691 120.921477 120.913222 A29 119.787222 119.800399 119.847464 119.901855 119.853398 A30 119.286919 119.282602 119.235257 119.176655 119.230357 A31 123.300609 123.328856 123.393180 123.487885 123.394775 A32 118.846888 118.802197 118.736544 118.667289 118.753879 A33 117.852489 117.868930 117.870272 117.844816 117.851342 A34 120.919643 120.915436 120.915407 120.922224 120.913682 A35 119.783477 119.805673 119.846091 119.901097 119.852691 A36 119.291854 119.274431 119.235850 119.176662 119.230648 A37 120.434263 120.432410 120.436869 120.450513 120.452090 A38 119.581482 119.589048 119.583953 119.573322 119.573060 A39 119.982801 119.977467 119.978521 119.976158 119.974190 A40 119.430456 119.427864 119.420420 119.408105 119.412365 A41 120.244577 120.234104 120.236352 120.239154 120.239389 A42 120.323922 120.337110 120.342680 120.352738 120.347709 A43 120.081765 120.073596 120.065295 120.058022 120.069523 A44 120.162296 120.175626 120.183250 120.192116 120.184146 A45 119.755894 119.750713 119.751409 119.749862 119.746284 A46 121.277414 121.278419 121.289521 121.316311 121.299045 A47 119.001790 119.019329 119.021222 119.012440 119.017427 A48 119.720058 119.701691 119.688891 119.671244 119.683084 D1 178.150179 177.194456 177.090499 178.784839 -177.632025 D2 6.308381 5.852257 4.374238 1.035783 -2.990775 D3 -1.282149 -2.640401 -3.001571 -1.650356 2.080750 D4 -173.123947 -173.982600 -175.717832 -179.399412 176.722000 D5 9.693764 9.092372 6.897816 -0.987245 -7.342400 D6 -170.261920 -170.860099 -173.080138 179.050420 172.632082 D7 -170.862506 -171.069282 -173.012234 179.437035 172.937310 D8 9.181811 8.978247 7.009813 -0.525300 -7.088209 D9 59.999941 71.999948 83.999893 95.999983 108.000073 D10 -127.878726 -116.361194 -103.018469 -86.185733 -66.776477 D11 -127.885989 -116.358288 -103.029294 -86.177288 -66.785393 D12 44.235344 55.280571 69.952345 91.636996 118.438057 D13 178.153786 177.200753 177.095300 178.774966 -177.630619 D14 -1.307216 -2.612685 -3.005198 -1.648940 2.072740 D15 6.304816 5.860669 4.368068 1.034595 -2.998693 D16 -173.156186 -173.952770 -175.732430 -179.389312 176.704666 D17 -170.191021 -170.868540 -173.186616 179.125676 172.589164 D18 9.750022 9.079541 6.793576 -0.913309 -7.385412 D19 9.280803 8.948845 6.911568 -0.461042 -7.121962 D20 -170.778154 -171.103074 -173.108240 179.499973 172.903462 D21 179.289343 179.313172 179.472030 179.984063 -179.481475 D22 -0.395883 -0.406122 -0.311722 -0.039059 0.271853 D23 -0.654930 -0.637747 -0.509262 0.020833 0.494517 D24 179.659844 179.642960 179.706985 179.997711 -179.752155 D25 -179.230744 -179.293819 -179.468077 -179.987841 179.496346 D26 1.572015 1.497424 1.121657 -0.030606 -1.141021 D27 0.710847 0.654718 0.512275 -0.026526 -0.478445 D28 -178.486394 -178.554039 -178.897991 179.930708 178.884188 D29 0.203606 0.230260 0.188539 -0.003504 -0.199299 D30 -179.865961 -179.876245 -179.884266 179.998191 179.883639 D31 179.886596 179.947664 179.970870 -179.980232 -179.951005 D32 -0.182971 -0.158841 -0.101934 0.021463 0.131933 D33 0.209435 0.177037 0.142418 -0.008703 -0.124862 D34 179.846826 179.821378 179.872129 -179.991744 -179.858206 D35 -179.720715 -179.715999 -179.784459 179.989595 179.791832 D36 -0.083324 -0.071658 -0.054748 0.006554 0.058488 D37 -0.152139 -0.158395 -0.137966 0.002991 0.139344 D38 179.416418 179.434128 179.570512 -179.971278 -179.561935 D39 -179.789819 -179.803111 -179.867972 179.986052 179.872987 D40 -0.221262 -0.210588 -0.159494 0.011783 0.171708 D41 -0.318996 -0.267447 -0.197163 0.015044 0.169615 D42 178.882207 178.945353 179.216664 -179.942497 -179.196935 D43 -179.889291 -179.861548 -179.906784 179.989415 179.872086 D44 -0.688088 -0.648749 -0.492958 0.031875 0.505537 D45 -179.238332 -179.311631 -179.458726 -179.998363 179.496092 D46 1.582962 1.462250 1.138186 -0.046953 -1.136644 D47 0.717765 0.641256 0.519406 -0.035738 -0.478605 D48 -178.460941 -178.584863 -178.883682 179.915673 178.888659 D49 179.294246 179.329759 179.461923 179.995180 -179.484061 D50 -0.392101 -0.396870 -0.317324 -0.031744 0.272677 D51 -0.663861 -0.625319 -0.517254 0.030705 0.491843 D52 179.649792 179.648052 179.703498 -179.996219 -179.751419 D53 -0.320351 -0.253274 -0.201750 0.018560 0.170841 D54 -179.881548 -179.876106 -179.906916 179.989893 179.875351 D55 178.862338 178.976902 179.204930 -179.933197 -179.200305 D56 -0.698858 -0.645931 -0.500236 0.038136 0.504205 D57 -0.154567 -0.171734 -0.135334 0.004833 0.139856 D58 -179.783981 -179.823563 -179.866968 179.985010 179.873974 D59 179.404867 179.449632 179.568668 -179.966385 -179.563468 D60 -0.224547 -0.202197 -0.162966 0.013793 0.170650 D61 0.209896 0.189257 0.138966 -0.009923 -0.128168 D62 -179.713113 -179.717499 -179.782446 179.987718 179.792571 D63 179.839010 179.840720 179.870309 -179.990078 -179.861993 D64 -0.084000 -0.066036 -0.051104 0.007563 0.058746 D65 0.208952 0.218240 0.194823 -0.008294 -0.194853 D66 179.893079 179.943031 179.972619 -179.981196 -179.949997 D67 -179.867724 -179.874607 -179.883424 179.994055 179.884059 D68 -0.183597 -0.149815 -0.105628 0.021153 0.128916 11 12 13 14 15 Eigenvalues -- -0.105095 -0.108767 -0.112267 -0.115036 -0.116783 R1 1.347424 1.350021 1.351925 1.353195 1.353942 R2 1.467645 1.465525 1.463972 1.462889 1.462242 R3 1.090748 1.090797 1.090764 1.090714 1.090677 R4 1.470069 1.459692 1.451785 1.446392 1.443257 R5 1.090524 1.090300 1.090050 1.089812 1.089652 R6 1.347430 1.350036 1.351919 1.353204 1.353940 R7 1.090528 1.090295 1.090051 1.089809 1.089652 R8 1.467636 1.465533 1.463975 1.462903 1.462247 R9 1.090749 1.090794 1.090764 1.090714 1.090676 R10 1.406914 1.407492 1.407929 1.408225 1.408398 R11 1.408539 1.409095 1.409510 1.409796 1.409972 R12 1.393707 1.393458 1.393278 1.393152 1.393074 R13 1.087729 1.087726 1.087728 1.087731 1.087732 R14 1.395233 1.395347 1.395425 1.395488 1.395525 R15 1.086884 1.086882 1.086882 1.086882 1.086880 R16 1.398417 1.398497 1.398568 1.398613 1.398637 R17 1.086575 1.086556 1.086545 1.086538 1.086534 R18 1.391350 1.391152 1.391009 1.390915 1.390843 R19 1.086993 1.086992 1.086990 1.086988 1.086987 R20 1.086180 1.086131 1.086111 1.086092 1.086069 R21 1.408549 1.409089 1.409514 1.409784 1.409967 R22 1.406911 1.407497 1.407923 1.408235 1.408396 R23 1.391352 1.391162 1.391007 1.390911 1.390849 R24 1.086181 1.086140 1.086110 1.086087 1.086071 R25 1.398417 1.398504 1.398563 1.398601 1.398633 R26 1.086993 1.086992 1.086990 1.086988 1.086988 R27 1.395234 1.395344 1.395427 1.395488 1.395526 R28 1.086576 1.086557 1.086545 1.086537 1.086534 R29 1.393712 1.393459 1.393277 1.393141 1.393072 R30 1.086884 1.086883 1.086881 1.086880 1.086881 R31 1.087725 1.087725 1.087726 1.087731 1.087733 A1 127.396739 127.487008 127.584517 127.659683 127.722016 A2 117.818075 117.710789 117.598230 117.508193 117.445205 A3 114.785086 114.801717 114.816802 114.831931 114.832697 A4 123.640804 123.634792 123.668728 123.719363 123.744223 A5 119.233355 119.299367 119.537328 119.792396 119.975744 A6 116.394041 116.196551 116.137313 116.147785 116.188027 A7 123.641177 123.633128 123.674328 123.709116 123.748001 A8 116.392745 116.197162 116.131501 116.159538 116.186324 A9 119.234506 119.300442 119.537800 119.790573 119.973801 A10 127.396517 127.486434 127.585679 127.663797 127.719284 A11 117.819013 117.710258 117.598404 117.507234 117.446965 A12 114.784367 114.802831 114.815444 114.828813 114.833662 A13 118.787043 118.795010 118.804287 118.816039 118.824827 A14 123.397325 123.432633 123.459365 123.471042 123.476418 A15 117.815532 117.772222 117.736262 117.712880 117.698745 A16 121.307328 121.325735 121.343732 121.355376 121.361273 A17 119.003386 118.984514 118.967923 118.955652 118.948882 A18 119.688772 119.689375 119.688137 119.688863 119.689830 A19 120.084363 120.092131 120.095647 120.097243 120.098939 A20 119.739566 119.737086 119.734988 119.734751 119.735212 A21 120.176003 120.170730 120.169325 120.167990 120.165844 A22 119.403321 119.396023 119.390658 119.388811 119.388166 A23 120.347947 120.351450 120.354652 120.356870 120.355551 A24 120.248162 120.252137 120.254495 120.254235 120.256267 A25 120.467674 120.481330 120.491888 120.497599 120.499553 A26 119.970436 119.963642 119.958324 119.953326 119.953106 A27 119.561241 119.554626 119.549583 119.548974 119.547323 A28 120.919757 120.931222 120.941135 120.947752 120.953274 A29 119.846539 119.859670 119.872922 119.878414 119.883570 A30 119.230055 119.206354 119.184283 119.173007 119.162992 A31 123.397301 123.435018 123.458160 123.468712 123.476810 A32 118.786467 118.792761 118.805000 118.819491 118.824106 A33 117.816138 117.772094 117.736758 117.711757 117.699074 A34 120.919151 120.930269 120.941297 120.949140 120.952884 A35 119.848504 119.861222 119.872744 119.879145 119.882404 A36 119.228673 119.205696 119.184277 119.170896 119.164541 A37 120.467567 120.482250 120.491235 120.497345 120.499675 A38 119.561794 119.554270 119.550139 119.547834 119.546954 A39 119.969989 119.963078 119.958409 119.954736 119.953354 A40 119.404008 119.395873 119.391040 119.388217 119.388237 A41 120.248045 120.251304 120.254616 120.255206 120.256290 A42 120.347377 120.352441 120.354142 120.356492 120.355457 A43 120.083982 120.091207 120.096032 120.098099 120.098770 A44 120.175809 120.172455 120.168960 120.167015 120.165709 A45 119.740138 119.736277 119.734969 119.734866 119.735516 A46 121.307155 121.326990 121.342941 121.355130 121.361306 A47 119.003409 118.984071 118.968168 118.955230 118.948710 A48 119.688929 119.688561 119.688681 119.689534 119.689966 D1 -174.735438 -173.823241 -174.411329 -175.870091 -177.825933 D2 -4.900877 -4.914755 -4.067690 -2.834650 -1.449998 D3 5.386335 6.444979 5.846803 4.299129 2.284016 D4 175.220895 175.353465 176.190442 177.334570 178.659952 D5 -7.361937 -5.961224 -4.437676 -3.003222 -1.337015 D6 172.524236 173.906206 175.455196 176.922498 178.626388 D7 172.519436 173.777192 175.310288 176.831398 178.555469 D8 -7.594391 -6.355378 -4.796840 -3.242882 -1.481129 D9 120.000080 132.000081 144.000074 156.000058 168.000062 D10 -50.101165 -37.224086 -26.646100 -17.264767 -8.504112 D11 -50.099536 -37.223817 -26.644302 -17.267902 -8.501689 D12 139.799219 153.552016 162.709524 169.467273 174.994137 D13 -174.730236 -173.818977 -174.410281 -175.871165 -177.826378 D14 5.392804 6.446862 5.854295 4.280486 2.288449 D15 -4.894233 -4.910274 -4.065315 -2.838136 -1.447914 D16 175.228807 175.355565 176.199261 177.313515 178.666913 D17 172.564986 173.907891 175.519345 176.793890 178.680393 D18 -7.317014 -5.955057 -4.371564 -3.132456 -1.280955 D19 -7.554874 -6.351375 -4.738979 -3.354316 -1.431891 D20 172.563127 173.785677 175.370111 176.719337 178.606760 D21 -179.378834 -179.453406 -179.594970 -179.717019 -179.880167 D22 0.359417 0.322850 0.238798 0.162657 0.073712 D23 0.509781 0.417329 0.302204 0.213582 0.083421 D24 -179.751968 -179.806415 -179.864029 -179.906742 -179.962701 D25 179.414058 179.499618 179.644530 179.751140 179.897440 D26 -1.286233 -1.108863 -0.827976 -0.582453 -0.250875 D27 -0.469014 -0.364640 -0.247468 -0.175965 -0.064314 D28 178.830695 179.026879 179.280026 179.490442 179.787370 D29 -0.218866 -0.188731 -0.150600 -0.105897 -0.044055 D30 179.876319 179.894667 179.922397 179.939033 179.980434 D31 -179.955350 -179.963434 -179.983190 -179.984705 -179.997598 D32 0.139834 0.119963 0.089808 0.060225 0.026892 D33 -0.126101 -0.103443 -0.063680 -0.045083 -0.016612 D34 -179.852361 -179.877051 -179.903065 -179.940239 -179.970488 D35 179.778296 179.812795 179.863004 179.909791 179.958793 D36 0.052036 0.039187 0.023619 0.014635 0.004916 D37 0.165087 0.154559 0.117133 0.081791 0.035338 D38 -179.540577 -179.613800 -179.717269 -179.801842 -179.916253 D39 179.891626 179.928397 179.956682 179.977057 179.989261 D40 0.185962 0.160038 0.122280 0.093423 0.037671 D41 0.139695 0.085169 0.042350 0.031551 0.006153 D42 -179.164271 -179.310267 -179.488350 -179.637174 -179.846583 D43 179.846559 179.854472 179.877427 179.915653 179.957939 D44 0.542592 0.459035 0.346727 0.246928 0.105202 D45 179.422231 179.509002 179.640352 179.766728 179.898373 D46 -1.280190 -1.105935 -0.835344 -0.565218 -0.253306 D47 -0.464975 -0.359692 -0.253589 -0.159761 -0.065414 D48 178.832604 179.025371 179.270715 179.508294 179.782907 D49 -179.385359 -179.457998 -179.593186 -179.723409 -179.879455 D50 0.354739 0.317598 0.239782 0.157596 0.071417 D51 0.507194 0.416968 0.305835 0.206600 0.086068 D52 -179.752708 -179.807436 -179.861196 -179.912395 -179.963060 D53 0.137474 0.081406 0.046691 0.016661 0.005007 D54 179.844062 179.850770 179.877151 179.910473 179.956836 D55 -179.164398 -179.307631 -179.480840 -179.653709 -179.844386 D56 0.542190 0.461733 0.349621 0.240103 0.107443 D57 0.163917 0.152457 0.117254 0.085622 0.037230 D58 179.890144 179.928593 179.954542 179.979572 179.990080 D59 -179.541473 -179.615964 -179.712515 -179.807758 -179.914403 D60 0.184754 0.160172 0.124773 0.086192 0.038447 D61 -0.123488 -0.096808 -0.066280 -0.039726 -0.016974 D62 179.778962 179.813704 179.861803 179.910022 179.957686 D63 -179.849437 -179.872714 -179.903403 -179.933566 -179.969776 D64 0.053013 0.037798 0.024680 0.016181 0.004883 D65 -0.219571 -0.194160 -0.149928 -0.109568 -0.046002 D66 -179.957915 -179.968199 -179.981712 -179.989714 -179.996515 D67 179.877553 179.894936 179.921676 179.940466 179.979229 D68 0.139208 0.120897 0.089892 0.060321 0.028715 16 17 18 19 20 Eigenvalues -- -0.117383 -0.116783 -0.115036 -0.112267 -0.108767 R1 1.354184 1.353936 1.353196 1.351926 1.350030 R2 1.462034 1.462251 1.462882 1.463974 1.465532 R3 1.090664 1.090675 1.090712 1.090763 1.090796 R4 1.442239 1.443265 1.446402 1.451788 1.459696 R5 1.089590 1.089652 1.089815 1.090050 1.090296 R6 1.354183 1.353935 1.353194 1.351925 1.350032 R7 1.089589 1.089654 1.089816 1.090048 1.090294 R8 1.462029 1.462229 1.462890 1.463969 1.465527 R9 1.090663 1.090676 1.090712 1.090763 1.090797 R10 1.408452 1.408391 1.408226 1.407923 1.407494 R11 1.410027 1.409965 1.409796 1.409514 1.409095 R12 1.393047 1.393073 1.393153 1.393277 1.393462 R13 1.087733 1.087734 1.087732 1.087727 1.087724 R14 1.395542 1.395527 1.395486 1.395427 1.395340 R15 1.086881 1.086881 1.086882 1.086881 1.086882 R16 1.398644 1.398633 1.398613 1.398565 1.398504 R17 1.086532 1.086533 1.086538 1.086545 1.086557 R18 1.390827 1.390848 1.390904 1.391008 1.391159 R19 1.086987 1.086988 1.086988 1.086990 1.086992 R20 1.086067 1.086072 1.086084 1.086109 1.086139 R21 1.410028 1.409971 1.409791 1.409505 1.409092 R22 1.408454 1.408395 1.408219 1.407929 1.407496 R23 1.390828 1.390844 1.390916 1.391013 1.391156 R24 1.086067 1.086069 1.086091 1.086111 1.086131 R25 1.398647 1.398639 1.398604 1.398562 1.398499 R26 1.086987 1.086987 1.086989 1.086990 1.086992 R27 1.395541 1.395522 1.395490 1.395432 1.395347 R28 1.086533 1.086534 1.086537 1.086545 1.086556 R29 1.393051 1.393079 1.393146 1.393274 1.393461 R30 1.086881 1.086881 1.086881 1.086882 1.086882 R31 1.087733 1.087733 1.087731 1.087728 1.087726 A1 127.740177 127.718742 127.665448 127.581568 127.486161 A2 117.425329 117.447616 117.506359 117.599680 117.711570 A3 114.834494 114.833556 114.828033 114.818275 114.801791 A4 123.756637 123.748054 123.708340 123.673058 123.638169 A5 120.039870 119.972565 119.792268 119.536015 119.300513 A6 116.203492 116.187787 116.158144 116.134867 116.191965 A7 123.756359 123.743951 123.716814 123.669746 123.632203 A8 116.203370 116.187609 116.150898 116.137207 116.199279 A9 120.040271 119.976480 119.791741 119.536919 119.299563 A10 127.739952 127.722177 127.661619 127.583871 127.487755 A11 117.425271 117.444855 117.508055 117.598688 117.710177 A12 114.834778 114.832885 114.830135 114.816978 114.801583 A13 118.826704 118.824030 118.818504 118.805014 118.793010 A14 123.478322 123.476765 123.469107 123.458088 123.435012 A15 117.694974 117.699196 117.712349 117.736813 117.771851 A16 121.362408 121.361194 121.354667 121.343053 121.327073 A17 118.946581 118.949347 118.956658 118.968038 118.984064 A18 119.691012 119.689443 119.688579 119.688696 119.688486 A19 120.099659 120.098908 120.098109 120.095955 120.091260 A20 119.735535 119.734577 119.733725 119.734740 119.736156 A21 120.164806 120.166511 120.168145 120.169265 120.172525 A22 119.388551 119.388017 119.388482 119.390976 119.395896 A23 120.355034 120.355713 120.356451 120.354679 120.352300 A24 120.256416 120.256256 120.254977 120.254139 120.251429 A25 120.499292 120.499670 120.497001 120.491348 120.482305 A26 119.953456 119.954091 119.955091 119.958019 119.963156 A27 119.547252 119.546222 119.547819 119.550426 119.554138 A28 120.955117 120.952964 120.949084 120.941160 120.930303 A29 119.883347 119.882983 119.880008 119.872934 119.861236 A30 119.161536 119.163889 119.170115 119.184225 119.205670 A31 123.478248 123.476572 123.471566 123.456201 123.433211 A32 118.826812 118.824814 118.814746 118.806221 118.795033 A33 117.694940 117.698604 117.713647 117.737492 117.771621 A34 120.955022 120.953360 120.947883 120.940721 120.931219 A35 119.883190 119.883799 119.879491 119.871801 119.860209 A36 119.161788 119.162677 119.171800 119.185832 119.205780 A37 120.499418 120.499684 120.496983 120.491419 120.481898 A38 119.547382 119.546946 119.547445 119.549896 119.553743 A39 119.953200 119.953353 119.955476 119.958478 119.963943 A40 119.388559 119.387915 119.388939 119.391214 119.395544 A41 120.256385 120.256449 120.255656 120.254478 120.251790 A42 120.355056 120.355620 120.355309 120.354110 120.352283 A43 120.099528 120.099004 120.097832 120.095750 120.091965 A44 120.164779 120.166299 120.167501 120.168726 120.171888 A45 119.735693 119.734693 119.734647 119.735486 119.736086 A46 121.362533 121.361382 121.354365 121.342722 121.326439 A47 118.946632 118.949568 118.956307 118.967926 118.984505 A48 119.690836 119.689034 119.689213 119.689144 119.688684 D1 179.995257 177.827496 175.868036 174.412837 173.817966 D2 -0.005642 1.443463 2.839935 4.065281 4.910384 D3 -0.004152 -2.285656 -4.285768 -5.852965 -6.448014 D4 179.994949 -178.669689 -177.313869 -176.200521 -175.355595 D5 -0.004961 1.275301 3.127314 4.374336 5.949957 D6 179.999619 -178.685906 -176.797131 -175.516014 -173.912785 D7 179.994461 -178.614053 -176.722376 -175.366140 -173.790646 D8 -0.000959 1.424740 3.353179 4.743510 6.346612 D9 -179.999964 -168.000000 -156.000082 -144.000073 -132.000076 D10 -0.004119 8.502636 17.266968 26.647820 37.225950 D11 0.000903 8.509462 17.260176 26.648170 37.223496 D12 -180.003252 -174.987902 -169.472774 -162.703937 -153.550478 D13 -179.998199 177.824172 175.868110 174.412632 173.824257 D14 0.002896 -2.286521 -4.299881 -5.849314 -6.443616 D15 0.006107 1.447359 2.833379 4.065330 4.913339 D16 -179.992798 -178.663334 -177.334612 -176.196615 -175.354534 D17 -179.972920 -178.634898 -176.925521 -175.478149 -173.919861 D18 0.031728 1.328829 2.999712 4.413458 5.947394 D19 0.026009 1.473346 3.238655 4.777609 6.341386 D20 -179.969343 -178.562928 -176.836111 -175.330784 -173.791360 D21 -179.997210 179.881999 179.725017 179.592537 179.458546 D22 0.003861 -0.071064 -0.161881 -0.239116 -0.317482 D23 -0.001589 -0.083828 -0.204533 -0.305292 -0.416255 D24 179.999482 179.963108 179.908569 179.863056 179.807717 D25 179.994655 -179.899270 -179.763703 -179.642776 -179.508429 D26 0.001331 0.249626 0.562949 0.832747 1.104180 D27 -0.000745 0.064837 0.162303 0.249912 0.360092 D28 -179.994070 -179.786266 -179.511046 -179.274564 -179.027298 D29 0.001862 0.044465 0.105026 0.150738 0.193727 D30 180.001236 -179.979407 -179.946741 -179.921905 -179.894498 D31 -179.999218 179.997187 179.991110 179.981197 179.968202 D32 0.000157 -0.026685 -0.060658 -0.091446 -0.120023 D33 0.000221 0.016102 0.042097 0.067188 0.095851 D34 179.998941 179.972126 179.933500 179.902520 179.873648 D35 180.000850 -179.959922 -179.905909 -179.859851 -179.815536 D36 -0.000430 -0.003898 -0.014506 -0.024519 -0.037739 D37 -0.002538 -0.034710 -0.083425 -0.121285 -0.150392 D38 -180.001707 179.916930 179.807017 179.712686 179.617955 D39 -180.001260 -179.990778 -179.974941 -179.956786 -179.928417 D40 -0.000429 -0.039138 -0.084499 -0.122815 -0.160071 D41 0.002818 -0.006798 -0.021359 -0.041206 -0.083203 D42 179.996190 179.845360 179.654273 179.486497 179.308146 D43 -179.998010 -179.958634 -179.912245 -179.875850 -179.852494 D44 -0.004638 -0.106476 -0.236613 -0.348147 -0.461144 D45 -179.995150 -179.898705 -179.750512 -179.642117 -179.502755 D46 0.002867 0.249767 0.582881 0.828347 1.110027 D47 0.000319 0.062910 0.174710 0.249326 0.361299 D48 179.998336 -179.788618 -179.491897 -179.280209 -179.025918 D49 179.995048 179.880369 179.711618 179.594169 179.454467 D50 -0.002678 -0.073537 -0.164909 -0.239552 -0.322671 D51 -0.000638 -0.083085 -0.217191 -0.302471 -0.416074 D52 -179.998364 179.963008 179.906282 179.863808 179.806787 D53 0.000702 -0.004409 -0.025507 -0.043888 -0.084493 D54 179.999641 -179.957984 -179.912847 -179.878296 -179.849864 D55 -179.997329 179.848173 179.643425 179.488828 179.306677 D56 0.001610 -0.105402 -0.243915 -0.345581 -0.458694 D57 -0.001409 -0.036306 -0.087726 -0.117547 -0.150428 D58 179.998376 -179.990626 -179.974997 -179.955851 -179.926107 D59 -180.000344 179.917081 179.799154 179.716184 179.613981 D60 -0.000559 -0.037239 -0.088117 -0.122119 -0.161698 D61 0.001090 0.016516 0.046187 0.065669 0.097257 D62 179.999328 -179.958583 -179.902469 -179.862603 -179.812988 D63 -179.998695 179.970789 179.933343 179.903808 179.872706 D64 -0.000457 -0.004310 -0.015313 -0.024464 -0.037539 D65 -0.000064 0.044459 0.109604 0.148945 0.192241 D66 179.997645 179.998030 179.985241 179.981486 179.967835 D67 -179.998309 -179.980334 -179.941516 -179.922472 -179.897121 D68 -0.000600 -0.026763 -0.065879 -0.089931 -0.121528 21 22 23 24 25 Eigenvalues -- -0.105095 -0.102266 -0.101451 -0.102686 -0.104947 R1 1.347416 1.344392 1.342773 1.343725 1.345805 R2 1.467619 1.470103 1.471545 1.471078 1.469683 R3 1.090750 1.090532 1.090219 1.089981 1.089869 R4 1.470097 1.480599 1.484033 1.478998 1.471913 R5 1.090525 1.090938 1.091695 1.092124 1.091849 R6 1.347428 1.344399 1.342761 1.343721 1.345802 R7 1.090518 1.090939 1.091705 1.092127 1.091848 R8 1.467645 1.470103 1.471553 1.471073 1.469673 R9 1.090750 1.090536 1.090221 1.089981 1.089872 R10 1.406920 1.406273 1.405913 1.405972 1.406301 R11 1.408551 1.407933 1.407655 1.407648 1.407924 R12 1.393718 1.393990 1.394175 1.394105 1.393933 R13 1.087727 1.087734 1.087739 1.087735 1.087727 R14 1.395232 1.395075 1.394898 1.395033 1.395204 R15 1.086885 1.086885 1.086884 1.086887 1.086889 R16 1.398423 1.398333 1.398339 1.398278 1.398273 R17 1.086575 1.086597 1.086609 1.086611 1.086605 R18 1.391359 1.391543 1.391565 1.391649 1.391623 R19 1.086994 1.086993 1.086991 1.086992 1.086992 R20 1.086185 1.086205 1.086205 1.086252 1.086273 R21 1.408529 1.407936 1.407671 1.407642 1.407900 R22 1.406905 1.406269 1.405905 1.405976 1.406326 R23 1.391360 1.391544 1.391550 1.391655 1.391646 R24 1.086180 1.086206 1.086204 1.086254 1.086270 R25 1.398401 1.398331 1.398349 1.398272 1.398260 R26 1.086994 1.086993 1.086993 1.086992 1.086992 R27 1.395242 1.395081 1.394892 1.395043 1.395220 R28 1.086575 1.086598 1.086608 1.086611 1.086606 R29 1.393704 1.393990 1.394178 1.394099 1.393918 R30 1.086884 1.086885 1.086882 1.086886 1.086889 R31 1.087731 1.087738 1.087742 1.087736 1.087726 A1 127.395165 127.408788 127.593300 127.444567 127.342761 A2 117.820040 117.831720 117.679789 117.627020 117.563135 A3 114.784685 114.758911 114.725657 114.928354 115.093915 A4 123.638180 123.736417 124.001276 124.281487 124.345418 A5 119.236836 119.496211 119.773768 119.609764 119.480131 A6 116.393503 116.563981 116.189287 115.739888 115.648378 A7 123.639234 123.737452 124.004708 124.276806 124.344845 A8 116.394165 116.562866 116.183467 115.739342 115.649335 A9 119.235086 119.496550 119.776329 119.614391 119.478793 A10 127.396777 127.409707 127.592840 127.451140 127.342295 A11 117.816717 117.828905 117.679473 117.623602 117.563444 A12 114.786416 114.760810 114.726460 114.925196 115.094053 A13 118.787926 118.756079 118.665644 118.734381 118.807014 A14 123.397799 123.392972 123.488347 123.395344 123.321649 A15 117.814179 117.850945 117.846000 117.870271 117.871322 A16 121.308789 121.298530 121.315096 121.289512 121.276408 A17 119.003143 119.016582 119.010319 119.019819 119.018650 A18 119.687529 119.684438 119.674581 119.690310 119.704324 A19 120.084064 120.070566 120.058228 120.065276 120.073982 A20 119.738401 119.746130 119.753100 119.752962 119.751388 A21 120.177468 120.183256 120.188672 120.181720 120.174580 A22 119.402544 119.411652 119.408836 119.420437 119.428258 A23 120.348746 120.345391 120.349818 120.340840 120.334577 A24 120.248176 120.242416 120.241343 120.238179 120.236270 A25 120.468889 120.452104 120.449853 120.437011 120.432375 A26 119.969993 119.976610 119.976676 119.979415 119.978300 A27 119.560527 119.570638 119.573466 119.582935 119.588188 A28 120.919522 120.914222 120.921980 120.915323 120.914137 A29 119.849237 119.852586 119.901642 119.847875 119.803888 A30 119.227616 119.230248 119.176365 119.234199 119.277614 A31 123.395984 123.390389 123.490351 123.392066 123.322462 A32 118.788219 118.757050 118.663718 118.736496 118.805833 A33 117.815694 117.852557 117.845918 117.871436 117.871689 A34 120.920138 120.913824 120.920816 120.914442 120.914084 A35 119.845887 119.850163 119.901584 119.846306 119.803371 A36 119.230313 119.233033 119.177580 119.236602 119.278200 A37 120.467573 120.451373 120.450924 120.436988 120.432143 A38 119.559192 119.570799 119.574674 119.583199 119.586433 A39 119.972549 119.977178 119.974395 119.979162 119.980282 A40 119.402608 119.412293 119.408918 119.421063 119.428558 A41 120.248811 120.242597 120.238756 120.238427 120.238623 A42 120.347955 120.344566 120.352323 120.339956 120.331934 A43 120.085179 120.071001 120.057135 120.064774 120.073892 A44 120.176468 120.182117 120.191143 120.181319 120.171855 A45 119.738265 119.746833 119.751723 119.753864 119.754204 A46 121.306830 121.296977 121.316281 121.289086 121.276177 A47 119.004815 119.017295 119.010433 119.019576 119.016678 A48 119.687883 119.685282 119.673280 119.690977 119.706540 D1 174.728707 177.637181 -178.768870 -177.092947 -177.187586 D2 4.891974 3.003398 -1.026508 -4.372304 -5.881582 D3 -5.399136 -2.069445 1.662335 3.000392 2.645346 D4 -175.235869 -176.703228 179.404697 175.721035 173.951351 D5 7.308174 7.388013 1.012928 -6.878992 -9.023940 D6 -172.572751 -172.589644 -179.028892 173.102369 170.928498 D7 -172.567288 -172.897686 -179.407470 173.029816 171.139602 D8 7.551787 7.124657 0.550710 -6.988823 -8.907960 D9 -120.000077 -108.000057 -96.000064 -83.999933 -71.999940 D10 50.101635 66.781738 86.178349 103.030000 116.401124 D11 50.102040 66.778405 86.183700 103.024663 116.393460 D12 -139.796247 -118.439800 -91.637887 -69.945405 -55.205476 D13 174.730870 177.630800 -178.783391 -177.083514 -177.182137 D14 -5.385133 -2.076428 1.643298 3.012853 2.643091 D15 4.894319 2.993662 -1.035666 -4.368774 -5.883889 D16 -175.221684 -176.713566 179.391022 175.727593 173.941339 D17 -172.554891 -172.628912 -179.130462 173.148627 170.882261 D18 7.330092 7.344759 0.904347 -6.829263 -9.070232 D19 7.558118 7.085964 0.453538 -6.945525 -8.946656 D20 -172.556899 -172.940365 -179.511652 173.076585 171.100851 D21 179.380869 179.480431 -179.991850 -179.468174 -179.315648 D22 -0.351152 -0.274840 0.031223 0.313191 0.397592 D23 -0.510564 -0.494706 -0.024683 0.510944 0.639446 D24 179.757415 179.750023 179.998391 -179.707691 -179.647314 D25 -179.422846 -179.492231 179.995725 179.464656 179.288953 D26 1.275093 1.136719 0.037172 -1.126764 -1.476294 D27 0.463185 0.481663 0.030268 -0.513413 -0.663956 D28 -178.838876 -178.889387 -179.928286 178.895168 178.570797 D29 0.224672 0.195149 0.004777 -0.190582 -0.221310 D30 -179.868880 -179.884468 -179.996856 179.883948 179.860513 D31 179.954887 179.948810 179.981552 -179.970503 -179.932613 D32 -0.138665 -0.130806 -0.020081 0.104027 0.149210 D33 0.121882 0.130314 0.010211 -0.140624 -0.189150 D34 179.856651 179.863337 179.991938 -179.873024 -179.845736 D35 -179.784152 -179.789718 -179.988148 179.784524 179.728679 D36 -0.049383 -0.056696 -0.006421 0.052124 0.072092 D37 -0.167420 -0.141809 -0.004598 0.136708 0.163051 D38 179.551674 179.564386 179.970751 -179.571464 -179.447480 D39 -179.902461 -179.875111 -179.986345 179.869388 179.819982 D40 -0.183366 -0.168917 -0.010997 0.161216 0.209450 D41 -0.132243 -0.171535 -0.016118 0.198113 0.273617 D42 179.174097 179.203375 179.942732 -179.214047 -178.965109 D43 -179.852483 -179.878918 -179.991565 179.907438 179.885664 D44 -0.546143 -0.504008 -0.032715 0.495278 0.646937 D45 -179.418856 -179.497508 179.991594 179.462898 179.294012 D46 1.282748 1.135224 0.043412 -1.133770 -1.469813 D47 0.463152 0.480338 0.033095 -0.518614 -0.658842 D48 -178.835244 -178.886931 -179.915087 178.884718 178.577333 D49 179.384546 179.484542 -179.988272 -179.466414 -179.322151 D50 -0.364771 -0.271553 0.038656 0.314030 0.393842 D51 -0.503052 -0.494358 -0.027717 0.515981 0.632891 D52 179.747631 179.749547 179.999211 -179.703575 -179.651116 D53 -0.137157 -0.170268 -0.017353 0.200514 0.272899 D54 -179.835591 -179.876957 -179.987953 179.906839 179.884275 D55 179.165498 179.200851 179.931199 -179.206405 -178.967234 D56 -0.532936 -0.505838 -0.039402 0.499919 0.644143 D57 -0.164938 -0.141987 -0.004851 0.137442 0.160640 D58 -179.877999 -179.874626 -179.985716 179.867457 179.819531 D59 179.532250 179.563510 179.965632 -179.567719 -179.449204 D60 -0.180812 -0.169129 -0.015233 0.162296 0.209686 D61 0.126781 0.129518 0.010272 -0.141539 -0.188148 D62 -179.764909 -179.789397 -179.988684 179.783478 179.731407 D63 179.839552 179.861879 179.991115 -179.871275 -179.846714 D64 -0.052138 -0.057036 -0.007841 0.053743 0.072841 D65 0.214631 0.195854 0.006409 -0.192624 -0.217725 D66 179.962263 179.950344 179.979306 -179.971616 -179.931788 D67 -179.893202 -179.884877 -179.994631 179.882037 179.862382 D68 -0.145571 -0.130387 -0.021734 0.103045 0.148320 26 27 28 29 30 Eigenvalues -- -0.107403 -0.109472 -0.110775 -0.111244 -0.111156 R1 1.348078 1.350150 1.351763 1.352819 1.353364 R2 1.467991 1.466309 1.464826 1.463698 1.462987 R3 1.089842 1.089833 1.089796 1.089714 1.089629 R4 1.465354 1.460197 1.456826 1.455221 1.454940 R5 1.091209 1.090475 1.089836 1.089260 1.088761 R6 1.348076 1.350160 1.351760 1.352822 1.353366 R7 1.091213 1.090482 1.089830 1.089269 1.088762 R8 1.467988 1.466288 1.464816 1.463689 1.462987 R9 1.089843 1.089839 1.089792 1.089719 1.089631 R10 1.406772 1.407255 1.407755 1.408184 1.408516 R11 1.408326 1.408807 1.409240 1.409673 1.410037 R12 1.393719 1.393526 1.393328 1.393172 1.393088 R13 1.087719 1.087717 1.087720 1.087729 1.087740 R14 1.395357 1.395459 1.395549 1.395571 1.395490 R15 1.086888 1.086886 1.086885 1.086882 1.086880 R16 1.398315 1.398390 1.398466 1.398552 1.398675 R17 1.086597 1.086586 1.086575 1.086557 1.086539 R18 1.391525 1.391363 1.391228 1.391032 1.390834 R19 1.086992 1.086993 1.086990 1.086990 1.086991 R20 1.086255 1.086213 1.086156 1.086078 1.086003 R21 1.408328 1.408762 1.409240 1.409668 1.410045 R22 1.406765 1.407304 1.407755 1.408187 1.408518 R23 1.391529 1.391406 1.391224 1.391038 1.390824 R24 1.086256 1.086220 1.086154 1.086080 1.085999 R25 1.398319 1.398369 1.398464 1.398551 1.398677 R26 1.086992 1.086992 1.086990 1.086991 1.086991 R27 1.395349 1.395485 1.395557 1.395566 1.395489 R28 1.086598 1.086587 1.086574 1.086558 1.086540 R29 1.393734 1.393505 1.393319 1.393179 1.393087 R30 1.086889 1.086887 1.086885 1.086882 1.086881 R31 1.087721 1.087714 1.087717 1.087729 1.087740 A1 127.306085 127.271896 127.218850 127.180947 127.212440 A2 117.518622 117.564321 117.737526 118.022225 118.311127 A3 115.173149 115.155901 115.026253 114.774604 114.463437 A4 124.364906 124.602762 125.177590 126.025254 126.851685 A5 119.426476 119.337648 119.130002 118.813767 118.508324 A6 115.742691 115.762966 115.562233 115.127627 114.636728 A7 124.365184 124.600133 125.173516 126.022196 126.851360 A8 115.741384 115.762498 115.563119 115.127880 114.636759 A9 119.428749 119.340852 119.133414 118.816386 118.508549 A10 127.308903 127.273910 127.225473 127.186199 127.213959 A11 117.518209 117.560175 117.735946 118.018027 118.311613 A12 115.170818 115.158117 115.021372 114.773555 114.461307 A13 118.845408 118.873580 118.870243 118.833990 118.743287 A14 123.304801 123.309063 123.351347 123.435968 123.583698 A15 117.849780 117.817357 117.778382 117.729942 117.672897 A16 121.280116 121.292261 121.312358 121.341211 121.382705 A17 119.005669 118.993884 118.978147 118.962007 118.946865 A18 119.713527 119.713107 119.708692 119.696068 119.670015 A19 120.080553 120.086030 120.089445 120.091914 120.091571 A20 119.752262 119.748549 119.748703 119.745789 119.737937 A21 120.167152 120.165403 120.161845 120.162295 120.170491 A22 119.430129 119.427852 119.420648 119.406626 119.383229 A23 120.330932 120.333232 120.335650 120.343140 120.360064 A24 120.237955 120.237864 120.242624 120.249280 120.256184 A25 120.435561 120.444193 120.458193 120.478086 120.507070 A26 119.975655 119.969515 119.965014 119.958874 119.951564 A27 119.587369 119.584699 119.575062 119.561551 119.540565 A28 120.919954 120.928014 120.936413 120.948115 120.960259 A29 119.782913 119.771172 119.777430 119.805506 119.868766 A30 119.292214 119.295777 119.281125 119.242122 119.168590 A31 123.301037 123.315512 123.347277 123.436282 123.579612 A32 118.848913 118.869431 118.873324 118.835521 118.746619 A33 117.850036 117.815056 117.779373 117.728089 117.673645 A34 120.919866 120.928308 120.936136 120.947712 120.960731 A35 119.780947 119.775016 119.774113 119.809361 119.867105 A36 119.294253 119.291577 119.284697 119.238591 119.169804 A37 120.435602 120.446108 120.457516 120.480144 120.505958 A38 119.587652 119.579382 119.575736 119.559605 119.541563 A39 119.975317 119.972867 119.965015 119.958740 119.951690 A40 119.429911 119.426078 119.421490 119.405299 119.383978 A41 120.238087 120.240548 120.242965 120.247363 120.256937 A42 120.330999 120.332302 120.334446 120.346393 120.358564 A43 120.080916 120.085541 120.089198 120.091055 120.092192 A44 120.166903 120.163122 120.160703 120.165616 120.168994 A45 119.752148 119.751323 119.750092 119.743327 119.738813 A46 121.279705 121.294570 121.311640 121.343604 121.381265 A47 119.005794 118.991499 118.978450 118.962319 118.947260 A48 119.713784 119.713155 119.709093 119.693350 119.671076 D1 -178.148689 -179.463261 179.255592 178.487950 178.649463 D2 -6.326265 -5.994334 -5.085623 -3.721772 -2.045766 D3 1.289749 -0.539737 -2.344112 -3.325227 -2.740988 D4 173.112173 172.929190 173.314673 174.465051 176.563784 D5 -9.753200 -10.060414 -10.208780 -9.294059 -6.656470 D6 170.203023 169.930729 169.851000 170.828427 173.474889 D7 170.797091 170.993864 171.353796 172.468782 174.688387 D8 -9.246686 -9.014992 -8.586424 -7.408732 -5.180253 D9 -59.999937 -47.999893 -35.999982 -24.000011 -11.999993 D10 127.894974 138.319711 148.199581 158.144370 168.679147 D11 127.905640 138.321078 148.203353 158.138474 168.672120 D12 -44.199448 -35.359318 -27.597085 -19.717146 -10.648740 D13 -178.158352 -179.476926 179.259153 178.493756 178.661893 D14 1.289928 -0.547648 -2.333196 -3.319275 -2.735235 D15 -6.325165 -6.006818 -5.078278 -3.722109 -2.040606 D16 173.123116 172.922460 173.329373 174.464860 176.562266 D17 170.275025 169.928424 169.924124 170.839447 173.452920 D18 -9.684996 -10.068910 -10.138352 -9.278239 -6.674633 D19 -9.184338 -9.022874 -8.520524 -7.397799 -5.195793 D20 170.855641 170.979792 171.417001 172.484515 174.676654 D21 -179.307852 -179.330101 -179.383377 -179.473851 -179.641738 D22 0.389339 0.354384 0.289586 0.217974 0.123189 D23 0.654358 0.667380 0.675607 0.637101 0.478248 D24 -179.648451 -179.648136 -179.651430 -179.671074 -179.756825 D25 179.246075 179.237731 179.272643 179.366968 179.571814 D26 -1.566449 -1.584527 -1.549369 -1.389298 -0.994649 D27 -0.714319 -0.759629 -0.789195 -0.749504 -0.554467 D28 178.473158 178.418112 178.388794 178.494230 178.879070 D29 -0.200046 -0.180364 -0.167802 -0.153509 -0.121042 D30 179.866010 179.867803 179.861118 179.865149 179.890524 D31 -179.895125 -179.862613 -179.838412 -179.843108 -179.884297 D32 0.170931 0.185554 0.190508 0.175551 0.127268 D33 -0.211940 -0.232859 -0.245511 -0.236018 -0.173861 D34 -179.851997 -179.860619 -179.868762 -179.881558 -179.911438 D35 179.721728 179.718772 179.725449 179.745246 179.814523 D36 0.081671 0.091011 0.102198 0.099706 0.076947 D37 0.150619 0.139422 0.130791 0.122499 0.096636 D38 -179.414846 -179.399515 -179.388656 -179.431695 -179.576410 D39 179.791017 179.767544 179.754399 179.768378 179.834490 D40 0.225552 0.228607 0.234952 0.214183 0.161445 D41 0.323561 0.368785 0.399240 0.382566 0.276857 D42 -178.867849 -178.812812 -178.782772 -178.865368 -179.160587 D43 179.890709 179.909491 179.920554 179.938524 179.951240 D44 0.699298 0.727893 0.738542 0.690590 0.513797 D45 179.237977 179.228115 179.263157 179.372231 179.580001 D46 -1.575778 -1.599136 -1.560507 -1.391084 -0.983497 D47 -0.718656 -0.763116 -0.796011 -0.748988 -0.550046 D48 178.467589 178.409633 178.380325 178.487697 178.886456 D49 -179.298642 -179.320606 -179.373784 -179.479080 -179.649375 D50 0.392662 0.357943 0.296382 0.209822 0.119927 D51 0.659976 0.671026 0.682658 0.636395 0.474199 D52 -179.648720 -179.650425 -179.647175 -179.674702 -179.756499 D53 0.323863 0.369240 0.401446 0.382768 0.275211 D54 179.888980 179.902808 179.922509 179.935368 179.951913 D55 -178.866290 -178.807454 -178.778867 -178.858211 -179.165160 D56 0.698827 0.726114 0.742196 0.694389 0.511541 D57 0.153215 0.142007 0.133181 0.121793 0.094965 D58 179.790139 179.766722 179.753104 179.769388 179.833417 D59 -179.410214 -179.389725 -179.386017 -179.429021 -179.580412 D60 0.226710 0.234990 0.233906 0.218573 0.158041 D61 -0.213277 -0.235299 -0.247685 -0.235515 -0.171803 D62 179.719988 179.720197 179.721050 179.749794 179.813809 D63 -179.849857 -179.859663 -179.867252 -179.882753 -179.909984 D64 0.083408 0.095834 0.101482 0.102555 0.075628 D65 -0.202895 -0.181078 -0.170450 -0.153300 -0.120182 D66 -179.892046 -179.857342 -179.838244 -179.839965 -179.887841 D67 179.863562 179.863241 179.860686 179.861329 179.894144 D68 0.174411 0.186977 0.192893 0.174665 0.126484 31 Eigenvalues -- -0.111016 R1 1.353497 R2 1.462739 R3 1.089581 R4 1.455103 R5 1.088511 R6 1.353498 R7 1.088509 R8 1.462742 R9 1.089581 R10 1.408670 R11 1.410244 R12 1.393066 R13 1.087747 R14 1.395396 R15 1.086877 R16 1.398762 R17 1.086528 R18 1.390685 R19 1.086992 R20 1.085951 R21 1.410242 R22 1.408675 R23 1.390683 R24 1.085951 R25 1.398763 R26 1.086992 R27 1.395398 R28 1.086527 R29 1.393062 R30 1.086878 R31 1.087745 A1 127.292201 A2 118.439653 A3 114.268147 A4 127.239070 A5 118.388450 A6 114.372480 A7 127.240604 A8 114.372464 A9 118.386932 A10 127.289887 A11 118.440768 A12 114.269345 A13 118.664826 A14 123.701314 A15 117.633860 A16 121.413071 A17 118.935474 A18 119.651455 A19 120.089949 A20 119.734037 A21 120.176015 A22 119.366467 A23 120.371747 A24 120.261787 A25 120.526607 A26 119.946355 A27 119.527038 A28 120.970046 A29 119.922747 A30 119.107206 A31 123.702327 A32 118.664082 A33 117.633591 A34 120.970134 A35 119.923513 A36 119.106353 A37 120.526799 A38 119.526770 A39 119.946431 A40 119.366264 A41 120.262014 A42 120.371722 A43 120.089918 A44 120.176202 A45 119.733880 A46 121.413294 A47 118.935402 A48 119.651304 D1 -179.999327 D2 -0.000509 D3 0.000186 D4 179.999004 D5 -0.018609 D6 179.981884 D7 179.981860 D8 -0.017647 D9 0.000018 D10 179.997613 D11 -179.998840 D12 -0.001245 D13 -179.998268 D14 0.007560 D15 0.004223 D16 -179.989950 D17 -179.967810 D18 0.033120 D19 0.026569 D20 -179.972501 D21 179.997791 D22 -0.000581 D23 -0.003083 D24 179.998546 D25 -179.998015 D26 0.004466 D27 0.002906 D28 -179.994613 D29 0.001246 D30 -179.999100 D31 179.999606 D32 -0.000740 D33 0.000853 D34 179.999292 D35 -179.998799 D36 -0.000361 D37 -0.001018 D38 179.998003 D39 -179.999459 D40 -0.000437 D41 -0.000911 D42 179.996629 D43 -179.999936 D44 -0.002397 D45 179.998252 D46 -0.003462 D47 -0.002237 D48 179.996050 D49 -179.998258 D50 0.000639 D51 0.002205 D52 -179.998898 D53 0.000933 D54 -180.000017 D55 -179.997367 D56 0.001683 D57 0.000486 D58 179.999398 D59 -179.998559 D60 0.000353 D61 -0.000526 D62 179.999036 D63 -179.999437 D64 0.000125 D65 -0.000856 D66 -179.999745 D67 179.999581 D68 0.000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224721 0.004706 0.144975 2 6 0 1.023416 0.001413 -0.378570 3 6 0 2.283503 -0.002928 0.349087 4 6 0 2.453976 -0.004521 1.691806 5 6 0 3.720049 -0.008848 2.424373 6 6 0 3.685890 -0.010586 3.832627 7 6 0 4.856817 -0.014734 4.587311 8 6 0 6.098929 -0.017241 3.951479 9 6 0 6.154063 -0.015529 2.553805 10 6 0 4.984915 -0.011391 1.800758 11 1 0 5.054585 -0.010080 0.717046 12 1 0 7.116587 -0.017422 2.048734 13 1 0 7.015082 -0.020466 4.535598 14 1 0 4.798636 -0.016002 5.672629 15 1 0 2.721454 -0.008658 4.335670 16 1 0 1.568887 -0.002526 2.327259 17 6 0 -1.492099 0.009057 -0.585327 18 6 0 -1.584344 0.010835 -1.992547 19 6 0 -2.821017 0.014961 -2.628646 20 6 0 -4.003939 0.017463 -1.882170 21 6 0 -3.933652 0.015791 -0.488545 22 6 0 -2.694674 0.011656 0.148275 23 1 0 -2.648201 0.010372 1.235026 24 1 0 -4.844524 0.017714 0.104423 25 1 0 -4.967832 0.020695 -2.383609 26 1 0 -2.864774 0.016257 -3.714756 27 1 0 -0.680612 0.009001 -2.594673 28 1 0 -0.332628 0.004154 1.229199 29 1 0 1.130249 0.001951 -1.461825 30 1 0 3.168317 -0.005091 -0.284910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353497 0.000000 3 C 2.516526 1.455103 0.000000 4 C 3.093248 2.516544 1.353498 0.000000 5 C 4.555990 3.889528 2.523987 1.462742 0.000000 6 C 5.375118 4.982279 3.755237 2.469973 1.408670 7 C 6.749574 6.273372 4.958288 3.762672 2.443476 8 C 7.380955 6.671620 5.247372 4.288586 2.826870 9 C 6.818486 5.909539 4.454456 3.799186 2.437463 10 C 5.466460 4.521406 3.066765 2.533293 1.410244 11 H 5.310231 4.177420 2.795414 2.777293 2.167015 12 H 7.584167 6.558880 5.123253 4.676271 3.417258 13 H 8.467169 7.749168 6.317834 5.375044 3.913394 14 H 7.469237 7.132293 5.887798 4.620013 3.422656 15 H 5.122699 5.010738 4.010571 2.657363 2.156444 16 H 2.824791 2.760265 2.103292 1.089581 2.153362 17 C 1.462739 2.524009 3.889530 4.555987 6.018729 18 C 2.533301 3.066826 4.521469 5.466509 6.902619 19 C 3.799188 4.454513 5.909597 6.818521 8.265537 20 C 4.288586 5.247415 6.671645 7.380952 8.843471 21 C 3.762664 4.958308 6.273355 6.749528 8.189312 22 C 2.469965 3.755244 4.982247 5.375067 6.806593 23 H 2.657349 4.010554 5.010666 5.122605 6.478389 24 H 4.620000 5.887807 7.132255 7.469162 8.873262 25 H 5.375044 6.317880 7.749197 8.467165 9.929594 26 H 4.676274 5.123316 6.558959 7.584223 9.002745 27 H 2.777323 2.795510 4.177540 5.310341 6.675099 28 H 1.089581 2.103279 2.760215 2.824755 4.225258 29 H 2.101846 1.088511 2.146956 3.420188 4.670087 30 H 3.420175 2.146955 1.088509 2.101829 2.764893 6 7 8 9 10 6 C 0.000000 7 C 1.393066 0.000000 8 C 2.415973 1.395396 0.000000 9 C 2.779800 2.412052 1.398762 0.000000 10 C 2.411630 2.789497 2.422119 1.390685 0.000000 11 H 3.402966 3.875317 3.398862 2.140693 1.085951 12 H 3.866782 3.398667 2.157792 1.086992 2.146056 13 H 3.402614 2.158892 1.086528 2.160760 3.406026 14 H 2.150311 1.086877 2.157109 3.400624 3.876352 15 H 1.087747 2.150148 3.399267 3.867544 3.398388 16 H 2.597673 3.989795 4.812441 4.590788 3.456375 17 C 6.806635 8.189351 8.843472 8.265503 6.902574 18 C 7.855475 9.207808 9.714161 8.975130 7.585830 19 C 9.169981 10.536605 11.084427 10.363918 8.975126 20 C 9.580875 10.971245 11.666216 11.084402 9.714128 21 C 8.759603 10.150743 10.971216 10.536549 9.207740 22 C 7.367940 8.759609 9.580848 9.169922 7.855401 23 H 6.846071 8.219717 9.159267 8.900545 7.654083 24 H 9.309580 10.687065 11.600010 11.268075 9.974782 25 H 10.655022 12.046523 12.751783 12.168645 10.796626 26 H 9.993744 11.337911 11.794925 10.983410 9.593710 27 H 7.770258 9.068879 9.424169 8.556881 7.170664 28 H 4.788167 6.181231 6.983996 6.620584 5.348195 29 H 5.879004 7.104902 7.347926 6.431508 5.050057 30 H 4.149943 5.156516 5.151274 4.119841 2.765878 11 12 13 14 15 11 H 0.000000 12 H 2.454649 0.000000 13 H 4.292435 2.488936 0.000000 14 H 4.962192 4.301803 2.491082 0.000000 15 H 4.305571 4.954528 4.298297 2.470263 0.000000 16 H 3.839653 5.554708 5.876915 4.650050 2.315635 17 C 6.674999 9.002692 9.929596 8.873330 6.478468 18 C 7.170614 9.593694 10.796656 9.974872 7.654189 19 C 8.556833 10.983393 12.168669 11.268151 8.900631 20 C 9.424093 11.794886 12.751785 11.600062 9.159319 21 C 9.068766 11.337842 12.046497 10.687091 8.219737 22 C 7.770134 9.993670 10.654999 9.309616 6.846103 23 H 7.720210 9.798673 10.211453 8.668818 6.200609 24 H 9.918087 12.118159 12.660452 11.135376 8.668805 25 H 10.491132 12.871687 13.837173 12.660498 10.211498 26 H 9.075120 11.525907 12.871723 12.118246 9.798771 27 H 6.622713 9.075144 10.491203 9.918219 7.720363 28 H 5.411522 7.494192 8.057402 6.787809 4.356345 29 H 4.488656 6.939787 8.402431 8.022333 6.011905 30 H 2.135872 4.586381 6.167264 6.176595 4.642139 16 17 18 19 20 16 H 0.000000 17 C 4.225272 0.000000 18 C 5.348249 1.410242 0.000000 19 C 6.620616 2.437460 1.390683 0.000000 20 C 6.983987 2.826873 2.422120 1.398763 0.000000 21 C 6.181182 2.443479 2.789497 2.412051 1.395398 22 C 4.788123 1.408675 2.411628 2.779795 2.415971 23 H 4.356257 2.156446 3.398385 3.867538 3.399263 24 H 6.787728 3.422658 3.876353 3.400626 2.157113 25 H 8.057388 3.913397 3.406027 2.160762 1.086527 26 H 7.494240 3.417253 2.146051 1.086992 2.157792 27 H 5.411634 2.167021 1.085951 2.140682 3.398857 28 H 2.195800 2.153346 3.456368 4.590769 4.812413 29 H 3.814391 2.764961 2.766001 4.119969 5.151390 30 H 3.062940 4.670109 5.050154 6.431611 7.347993 21 22 23 24 25 21 C 0.000000 22 C 1.393062 0.000000 23 H 2.150141 1.087745 0.000000 24 H 1.086878 2.150306 2.470253 0.000000 25 H 2.158894 3.402611 4.298292 2.491087 0.000000 26 H 3.398667 3.866777 4.954521 4.301807 2.488941 27 H 3.875318 3.402971 4.305578 4.962193 4.292429 28 H 3.989755 2.597636 2.315589 4.650001 5.876884 29 H 5.156603 4.150006 4.642173 6.176674 6.167385 30 H 7.104918 5.878995 6.011849 8.022326 8.402507 26 27 28 29 30 26 H 0.000000 27 H 2.454629 0.000000 28 H 5.554691 3.839676 0.000000 29 H 4.586514 2.136027 3.062944 0.000000 30 H 6.939919 4.488815 3.814344 2.353486 0.000000 Symmetry turned off by external request. Stoichiometry C16H14 Framework group C1[X(C16H14)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3539280 0.1526663 0.1433680 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.19897 -10.19897 -10.19240 -10.19217 -10.19154 Alpha occ. eigenvalues -- -10.19141 -10.19014 -10.19014 -10.18970 -10.18969 Alpha occ. eigenvalues -- -10.18919 -10.18919 -10.18896 -10.18896 -10.18880 Alpha occ. eigenvalues -- -10.18880 -0.85664 -0.85471 -0.81018 -0.77788 Alpha occ. eigenvalues -- -0.74604 -0.74369 -0.74203 -0.69946 -0.64275 Alpha occ. eigenvalues -- -0.61100 -0.60383 -0.59328 -0.57520 -0.53267 Alpha occ. eigenvalues -- -0.52132 -0.50393 -0.47868 -0.46333 -0.45815 Alpha occ. eigenvalues -- -0.44229 -0.43767 -0.42049 -0.41947 -0.41383 Alpha occ. eigenvalues -- -0.41290 -0.37390 -0.37378 -0.36982 -0.36317 Alpha occ. eigenvalues -- -0.34773 -0.34153 -0.33883 -0.33186 -0.32502 Alpha occ. eigenvalues -- -0.28619 -0.24997 -0.24986 -0.24610 -0.19175 Alpha virt. eigenvalues -- -0.06299 -0.00320 0.00189 0.00380 0.04622 Alpha virt. eigenvalues -- 0.08929 0.09376 0.09621 0.10549 0.12475 Alpha virt. eigenvalues -- 0.12570 0.14692 0.15476 0.16358 0.16804 Alpha virt. eigenvalues -- 0.17301 0.17821 0.18364 0.18763 0.21084 Alpha virt. eigenvalues -- 0.21201 0.26070 0.26201 0.27452 0.28205 Alpha virt. eigenvalues -- 0.29995 0.30435 0.31430 0.33108 0.33836 Alpha virt. eigenvalues -- 0.35093 0.37041 0.41271 0.42122 0.44044 Alpha virt. eigenvalues -- 0.49018 0.50930 0.50994 0.52066 0.52747 Alpha virt. eigenvalues -- 0.54120 0.54973 0.55236 0.56191 0.56998 Alpha virt. eigenvalues -- 0.57433 0.57538 0.57904 0.58160 0.59164 Alpha virt. eigenvalues -- 0.59269 0.59855 0.59965 0.60304 0.60439 Alpha virt. eigenvalues -- 0.61491 0.61704 0.61864 0.62562 0.62642 Alpha virt. eigenvalues -- 0.63665 0.64848 0.65312 0.65774 0.66779 Alpha virt. eigenvalues -- 0.68224 0.71152 0.72577 0.74955 0.77148 Alpha virt. eigenvalues -- 0.78515 0.81159 0.82406 0.83301 0.83429 Alpha virt. eigenvalues -- 0.83902 0.84213 0.84613 0.85249 0.86185 Alpha virt. eigenvalues -- 0.88864 0.90591 0.90979 0.92176 0.92222 Alpha virt. eigenvalues -- 0.94187 0.94226 0.94923 0.94926 0.97467 Alpha virt. eigenvalues -- 0.98319 1.00883 1.01917 1.04244 1.05332 Alpha virt. eigenvalues -- 1.05935 1.09490 1.11420 1.11880 1.13816 Alpha virt. eigenvalues -- 1.16448 1.18168 1.18500 1.19876 1.22384 Alpha virt. eigenvalues -- 1.23115 1.25138 1.25706 1.28907 1.32101 Alpha virt. eigenvalues -- 1.32459 1.32685 1.36273 1.43438 1.43517 Alpha virt. eigenvalues -- 1.43987 1.44020 1.46202 1.46502 1.47693 Alpha virt. eigenvalues -- 1.48359 1.49361 1.49361 1.51358 1.51455 Alpha virt. eigenvalues -- 1.51576 1.52663 1.57810 1.58460 1.68813 Alpha virt. eigenvalues -- 1.73691 1.78025 1.79717 1.80680 1.80989 Alpha virt. eigenvalues -- 1.82132 1.84893 1.88040 1.89866 1.90048 Alpha virt. eigenvalues -- 1.91226 1.92018 1.92048 1.95461 1.97790 Alpha virt. eigenvalues -- 1.97957 2.00729 2.03609 2.05217 2.05497 Alpha virt. eigenvalues -- 2.09313 2.11170 2.12356 2.13921 2.14275 Alpha virt. eigenvalues -- 2.14346 2.15839 2.16347 2.17145 2.21477 Alpha virt. eigenvalues -- 2.24666 2.25172 2.26694 2.28552 2.31006 Alpha virt. eigenvalues -- 2.31373 2.31675 2.36407 2.36427 2.41343 Alpha virt. eigenvalues -- 2.47596 2.49989 2.52130 2.53074 2.57296 Alpha virt. eigenvalues -- 2.59054 2.59453 2.64029 2.65107 2.65658 Alpha virt. eigenvalues -- 2.67077 2.68851 2.72627 2.73886 2.75063 Alpha virt. eigenvalues -- 2.75663 2.76546 2.77857 2.84789 2.89881 Alpha virt. eigenvalues -- 2.94453 3.00831 3.15682 3.17385 3.23921 Alpha virt. eigenvalues -- 3.41582 3.43704 4.07071 4.08485 4.09409 Alpha virt. eigenvalues -- 4.10521 4.11580 4.12020 4.12567 4.20455 Alpha virt. eigenvalues -- 4.22564 4.33018 4.33027 4.36776 4.42413 Alpha virt. eigenvalues -- 4.51801 4.71168 4.73178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059799 0.569788 -0.019173 -0.020157 0.000232 0.000017 2 C 0.569788 4.937165 0.415110 -0.019175 0.003213 -0.000196 3 C -0.019173 0.415110 4.937160 0.569787 -0.011048 0.007528 4 C -0.020157 -0.019175 0.569787 5.059809 0.400576 -0.040118 5 C 0.000232 0.003213 -0.011048 0.400576 4.583979 0.504298 6 C 0.000017 -0.000196 0.007528 -0.040118 0.504298 5.045758 7 C -0.000000 0.000002 -0.000299 0.006356 -0.010920 0.507939 8 C -0.000000 0.000000 0.000020 0.000465 -0.033658 -0.034891 9 C 0.000000 -0.000002 0.000147 0.007172 -0.009392 -0.046571 10 C -0.000012 0.000442 -0.015391 -0.066893 0.523137 -0.062997 11 H 0.000002 0.000037 0.005234 -0.014690 -0.036411 0.006525 12 H -0.000000 -0.000000 0.000004 -0.000186 0.003155 0.000877 13 H 0.000000 -0.000000 -0.000000 0.000006 0.000670 0.004663 14 H -0.000000 -0.000000 0.000002 -0.000169 0.003342 -0.038658 15 H -0.000002 -0.000005 0.000232 -0.010879 -0.044306 0.353087 16 H 0.004370 -0.011808 -0.057022 0.348780 -0.044327 -0.010463 17 C 0.400582 -0.011049 0.003213 0.000232 -0.000002 0.000000 18 C -0.066892 -0.015391 0.000442 -0.000012 -0.000000 0.000000 19 C 0.007172 0.000147 -0.000002 0.000000 -0.000000 0.000000 20 C 0.000465 0.000020 0.000000 -0.000000 0.000000 -0.000000 21 C 0.006356 -0.000299 0.000002 -0.000000 0.000000 0.000000 22 C -0.040113 0.007528 -0.000196 0.000017 0.000000 -0.000000 23 H -0.010880 0.000232 -0.000005 -0.000002 -0.000000 0.000000 24 H -0.000169 0.000002 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000006 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000186 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 27 H -0.014688 0.005234 0.000037 0.000002 0.000000 0.000000 28 H 0.348779 -0.057022 -0.011810 0.004371 0.000124 -0.000006 29 H -0.054440 0.355354 -0.042109 0.005626 -0.000102 0.000001 30 H 0.005626 -0.042109 0.355353 -0.054441 -0.012969 0.000125 7 8 9 10 11 12 1 C -0.000000 -0.000000 0.000000 -0.000012 0.000002 -0.000000 2 C 0.000002 0.000000 -0.000002 0.000442 0.000037 -0.000000 3 C -0.000299 0.000020 0.000147 -0.015391 0.005234 0.000004 4 C 0.006356 0.000465 0.007172 -0.066893 -0.014690 -0.000186 5 C -0.010920 -0.033658 -0.009392 0.523137 -0.036411 0.003155 6 C 0.507939 -0.034891 -0.046571 -0.062997 0.006525 0.000877 7 C 4.873485 0.547390 -0.024795 -0.043101 0.000232 0.004569 8 C 0.547390 4.862360 0.541745 -0.036447 0.004892 -0.042982 9 C -0.024795 0.541745 4.870269 0.521150 -0.048967 0.357406 10 C -0.043101 -0.036447 0.521150 5.027509 0.350218 -0.038907 11 H 0.000232 0.004892 -0.048967 0.350218 0.604723 -0.005598 12 H 0.004569 -0.042982 0.357406 -0.038907 -0.005598 0.596910 13 H -0.042881 0.358912 -0.042866 0.004730 -0.000179 -0.005415 14 H 0.357285 -0.043037 0.004611 0.000807 0.000017 -0.000189 15 H -0.046490 0.004828 0.000319 0.006296 -0.000173 0.000018 16 H 0.000341 -0.000008 -0.000156 0.006457 -0.000066 0.000003 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 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 C 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 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000000 0.000000 -0.000000 0.000001 0.000001 0.000000 29 H -0.000000 0.000000 -0.000000 0.000002 0.000007 0.000000 30 H 0.000008 -0.000007 0.000111 0.003551 0.004863 0.000007 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000002 0.004370 0.400582 -0.066892 2 C -0.000000 -0.000000 -0.000005 -0.011808 -0.011049 -0.015391 3 C -0.000000 0.000002 0.000232 -0.057022 0.003213 0.000442 4 C 0.000006 -0.000169 -0.010879 0.348780 0.000232 -0.000012 5 C 0.000670 0.003342 -0.044306 -0.044327 -0.000002 -0.000000 6 C 0.004663 -0.038658 0.353087 -0.010463 0.000000 0.000000 7 C -0.042881 0.357285 -0.046490 0.000341 0.000000 -0.000000 8 C 0.358912 -0.043037 0.004828 -0.000008 0.000000 -0.000000 9 C -0.042866 0.004611 0.000319 -0.000156 -0.000000 0.000000 10 C 0.004730 0.000807 0.006296 0.006457 -0.000000 0.000000 11 H -0.000179 0.000017 -0.000173 -0.000066 0.000000 0.000000 12 H -0.005415 -0.000189 0.000018 0.000003 -0.000000 0.000000 13 H 0.597987 -0.005462 -0.000180 -0.000000 -0.000000 -0.000000 14 H -0.005462 0.596702 -0.005698 -0.000010 -0.000000 0.000000 15 H -0.000180 -0.005698 0.607233 0.008269 -0.000000 -0.000000 16 H -0.000000 -0.000010 0.008269 0.617163 0.000124 0.000001 17 C -0.000000 -0.000000 -0.000000 0.000124 4.583980 0.523134 18 C -0.000000 0.000000 -0.000000 0.000001 0.523134 5.027510 19 C -0.000000 0.000000 0.000000 -0.000000 -0.009390 0.521148 20 C 0.000000 -0.000000 0.000000 0.000000 -0.033658 -0.036448 21 C -0.000000 -0.000000 -0.000000 -0.000000 -0.010920 -0.043101 22 C 0.000000 0.000000 0.000000 -0.000006 0.504294 -0.062998 23 H 0.000000 0.000000 0.000000 -0.000000 -0.044306 0.006296 24 H 0.000000 0.000000 0.000000 0.000000 0.003342 0.000807 25 H 0.000000 0.000000 0.000000 0.000000 0.000670 0.004730 26 H 0.000000 0.000000 -0.000000 0.000000 0.003155 -0.038907 27 H -0.000000 0.000000 -0.000000 0.000001 -0.036412 0.350220 28 H 0.000000 0.000000 -0.000000 0.004689 -0.044328 0.006457 29 H -0.000000 0.000000 0.000000 0.000014 -0.012968 0.003551 30 H -0.000000 0.000000 0.000007 0.006547 -0.000102 0.000002 19 20 21 22 23 24 1 C 0.007172 0.000465 0.006356 -0.040113 -0.010880 -0.000169 2 C 0.000147 0.000020 -0.000299 0.007528 0.000232 0.000002 3 C -0.000002 0.000000 0.000002 -0.000196 -0.000005 -0.000000 4 C 0.000000 -0.000000 -0.000000 0.000017 -0.000002 -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 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 -0.000006 -0.000000 0.000000 17 C -0.009390 -0.033658 -0.010920 0.504294 -0.044306 0.003342 18 C 0.521148 -0.036448 -0.043101 -0.062998 0.006296 0.000807 19 C 4.870265 0.541747 -0.024795 -0.046571 0.000319 0.004611 20 C 0.541747 4.862366 0.547388 -0.034891 0.004828 -0.043037 21 C -0.024795 0.547388 4.873483 0.507940 -0.046491 0.357284 22 C -0.046571 -0.034891 0.507940 5.045756 0.353087 -0.038658 23 H 0.000319 0.004828 -0.046491 0.353087 0.607234 -0.005698 24 H 0.004611 -0.043037 0.357284 -0.038658 -0.005698 0.596703 25 H -0.042866 0.358912 -0.042880 0.004663 -0.000180 -0.005462 26 H 0.357406 -0.042982 0.004569 0.000877 0.000018 -0.000189 27 H -0.048968 0.004892 0.000232 0.006525 -0.000173 0.000017 28 H -0.000156 -0.000008 0.000341 -0.010464 0.008270 -0.000010 29 H 0.000111 -0.000007 0.000008 0.000125 0.000007 0.000000 30 H -0.000000 0.000000 -0.000000 0.000001 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000006 -0.000186 -0.014688 0.348779 -0.054440 0.005626 2 C -0.000000 0.000004 0.005234 -0.057022 0.355354 -0.042109 3 C -0.000000 -0.000000 0.000037 -0.011810 -0.042109 0.355353 4 C 0.000000 -0.000000 0.000002 0.004371 0.005626 -0.054441 5 C -0.000000 -0.000000 0.000000 0.000124 -0.000102 -0.012969 6 C 0.000000 -0.000000 0.000000 -0.000006 0.000001 0.000125 7 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000008 8 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000007 9 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000111 10 C -0.000000 0.000000 0.000000 0.000001 0.000002 0.003551 11 H -0.000000 -0.000000 0.000000 0.000001 0.000007 0.004863 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000007 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000007 16 H 0.000000 0.000000 0.000001 0.004689 0.000014 0.006547 17 C 0.000670 0.003155 -0.036412 -0.044328 -0.012968 -0.000102 18 C 0.004730 -0.038907 0.350220 0.006457 0.003551 0.000002 19 C -0.042866 0.357406 -0.048968 -0.000156 0.000111 -0.000000 20 C 0.358912 -0.042982 0.004892 -0.000008 -0.000007 0.000000 21 C -0.042880 0.004569 0.000232 0.000341 0.000008 -0.000000 22 C 0.004663 0.000877 0.006525 -0.010464 0.000125 0.000001 23 H -0.000180 0.000018 -0.000173 0.008270 0.000007 0.000000 24 H -0.005462 -0.000189 0.000017 -0.000010 0.000000 0.000000 25 H 0.597984 -0.005415 -0.000179 -0.000000 -0.000000 -0.000000 26 H -0.005415 0.596911 -0.005598 0.000003 0.000007 0.000000 27 H -0.000179 -0.005598 0.604725 -0.000066 0.004862 0.000007 28 H -0.000000 0.000003 -0.000066 0.617166 0.006547 0.000014 29 H -0.000000 0.000007 0.004862 0.006547 0.615657 -0.007201 30 H -0.000000 0.000000 0.000007 0.000014 -0.007201 0.615661 Mulliken charges: 1 1 C -0.176480 2 C -0.137221 3 C -0.137217 4 C -0.176476 5 C 0.180409 6 C -0.196920 7 C -0.129120 8 C -0.129582 9 C -0.130181 10 C -0.180552 11 H 0.129333 12 H 0.130330 13 H 0.130016 14 H 0.130458 15 H 0.127444 16 H 0.127108 17 C 0.180410 18 C -0.180548 19 C -0.130179 20 C -0.129587 21 C -0.129116 22 C -0.196916 23 H 0.127444 24 H 0.130457 25 H 0.130018 26 H 0.130330 27 H 0.129332 28 H 0.127108 29 H 0.124950 30 H 0.124949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049372 2 C -0.012271 3 C -0.012268 4 C -0.049368 5 C 0.180409 6 C -0.069476 7 C 0.001337 8 C 0.000434 9 C 0.000149 10 C -0.051218 17 C 0.180410 18 C -0.051217 19 C 0.000151 20 C 0.000431 21 C 0.001341 22 C -0.069473 Electronic spatial extent (au): = 7859.6436 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0057 Y= -0.0000 Z= -0.0101 Tot= 0.0116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9342 YY= -100.7735 ZZ= -81.7589 XY= -0.0562 XZ= 0.6814 YZ= -0.0229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8880 YY= -12.9513 ZZ= 6.0633 XY= -0.0562 XZ= 0.6814 YZ= -0.0229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.4094 YYY= -0.0013 ZZZ= -207.2273 XYY= -116.5931 XXY= -0.1220 XXZ= -66.8077 XZZ= -92.9769 YZZ= -0.0494 YYZ= -85.1585 XYZ= -0.0782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6851.3976 YYYY= -104.6113 ZZZZ= -2870.1830 XXXY= 8.1078 XXXZ= -1821.0041 YYYX= 12.7010 YYYZ= 7.1698 ZZZX= -1838.2686 ZZZY= 5.4121 XXYY= -1424.3524 XXZZ= -1610.8463 YYZZ= -601.4639 XXYZ= 0.7824 YYXZ= -756.8510 ZZXY= 2.7566 N-N= 8.732032216968D+02 E-N=-3.176676205698D+03 KE= 6.119922319534D+02 B after Tr= -0.280966 0.007896 0.486641 Rot= 0.000207 0.866010 -0.001487 0.500025 Ang= 179.98 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,9,B11,10,A10,5,D9,0 H,8,B12,7,A11,6,D10,0 H,7,B13,8,A12,9,D11,0 H,6,B14,7,A13,8,D12,0 H,4,B15,5,A14,6,D13,0 C,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 C,18,B18,17,A17,1,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 H,22,B22,21,A21,20,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,18,D22,0 H,19,B25,18,A24,17,D23,0 H,18,B26,17,A25,1,D24,0 H,1,B27,2,A26,3,D25,0 H,2,B28,1,A27,17,D26,0 H,3,B29,4,A28,5,D27,0 Variables: B1=1.35349691 B2=1.45510271 B3=1.35349823 B4=1.46274194 B5=1.40867006 B6=1.39306621 B7=1.39539611 B8=1.39876216 B9=1.41024391 B10=1.08595053 B11=1.08699231 B12=1.08652768 B13=1.08687741 B14=1.08774676 B15=1.08958081 B16=1.46273947 B17=1.41024174 B18=1.3906829 B19=1.39876251 B20=1.39539812 B21=1.3930621 B22=1.08774524 B23=1.08687802 B24=1.08652747 B25=1.08699163 B26=1.08595088 B27=1.08958079 B28=1.08851062 B29=1.08850888 A1=127.23907033 A2=127.24060394 A3=127.28988734 A4=118.66482585 A5=121.41307096 A6=120.08994859 A7=119.36646685 A8=117.63385989 A9=119.92274738 A10=119.52703788 A11=120.37174653 A12=120.17601484 A13=119.65145502 A14=114.2693448 A15=127.29220075 A16=123.70232732 A17=120.97013358 A18=120.52679934 A19=119.36626423 A20=120.08991802 A21=119.65130428 A22=120.17620172 A23=120.26201375 A24=119.52676988 A25=119.92351312 A26=118.43965252 A27=118.38844989 A28=118.38693162 D1=0. D2=-179.99826773 D3=-179.96780975 D4=179.99779064 D5=0.00124589 D6=0.0008531 D7=-0.00308267 D8=-179.99461299 D9=-179.99993601 D10=179.99929205 D11=-179.99879945 D12=179.99960572 D13=0.02656923 D14=-179.99932692 D15=-0.01860906 D16=179.99825152 D17=0.00093328 D18=0.00048613 D19=-0.00052585 D20=-179.99974477 D21=179.99903573 D22=179.99939836 D23=180. D24=-0.00346202 D25=0.00018648 D26=-0.00050911 D27=0.00422264 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Scan\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-202 4\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\ \C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene\\0,1\C,-0.2247205105,0.0047 062909,0.1449746829\C,1.0234156048,0.0014129578,-0.3785702194\C,2.2835 029019,-0.0029275087,0.3490870196\C,2.453975726,-0.0045210098,1.691805 8809\C,3.7200488831,-0.008848086,2.4243726204\C,3.6858902126,-0.010586 1072,3.832627394\C,4.8568170045,-0.0147340754,4.5873105815\C,6.0989290 082,-0.0172409735,3.9514790163\C,6.1540632796,-0.0155290919,2.55380492 5\C,4.9849151498,-0.011391442,1.8007583583\H,5.0545852453,-0.010080475 3,0.7170457937\H,7.1165873403,-0.0174224339,2.0487344953\H,7.015082126 3,-0.0204664521,4.5355984092\H,4.798636167,-0.0160022035,5.6726289185\ H,2.7214538342,-0.0086584606,4.3356699148\H,1.5688869329,-0.0025259358 ,2.3272586219\C,-1.4920988748,0.0090569352,-0.5853265724\C,-1.58434378 1,0.0108346843,-1.9925470532\C,-2.8210166805,0.0149609784,-2.628646135 9\C,-4.0039386136,0.0174628272,-1.882170409\C,-3.9336515724,0.01579081 09,-0.4885446148\C,-2.6946737543,0.0116564396,0.1482747282\H,-2.648201 2725,0.0103716716,1.2350260199\H,-4.8445244322,0.0177138504,0.10442315 05\H,-4.9678324482,0.0206948409,-2.3836085083\H,-2.864773753,0.0162570 55,-3.7147559071\H,-0.6806121627,0.0090008685,-2.5946725537\H,-0.33262 82044,0.0041541767,1.2291987983\H,1.1302492543,0.0019508465,-1.4618253 343\H,3.168316552,-0.0050909782,-0.2849095935\\Version=ES64L-G16RevC.0 1\HF=-618.1110161,-618.1111559,-618.111244,-618.1107746,-618.1094719,- 618.1074028,-618.104947,-618.1026861,-618.1014508,-618.102266,-618.105 095,-618.1087665,-618.1122672,-618.1150359,-618.116783,-618.117383,-61 8.116783,-618.1150359,-618.1122672,-618.1087665,-618.105095,-618.10226 6,-618.1014508,-618.1026861,-618.1049471,-618.1074029,-618.1094719,-61 8.1107746,-618.111244,-618.1111558,-618.1110162\RMSD=7.912e-09,2.734e- 09,7.782e-09,2.563e-09,6.389e-09,4.793e-09,6.948e-09,8.744e-09,4.371e- 09,5.924e-09,3.813e-09,3.976e-09,3.054e-09,9.309e-09,2.999e-09,2.261e- 09,3.516e-09,5.005e-09,3.837e-09,2.592e-09,9.641e-09,4.065e-09,9.716e- 09,3.491e-09,5.078e-09,3.105e-09,2.750e-09,5.107e-09,7.579e-09,4.183e- 09,9.546e-09\PG=C01 [X(C16H14)]\\@ The archive entry for this job was punched. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 6 hours 40 minutes 56.8 seconds. Elapsed time: 0 days 6 hours 52 minutes 13.2 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 15:21:24 2024.