Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/323237/Gau-3857.inp" -scrdir="/scratch/webmo-13362/323237/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3858. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Dec-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C12H17(+1) ibuprofen synthesis cation ------------------------------------- Symbolic Z-matrix: Charge = 1 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 13 B15 12 A14 11 D13 0 C 12 B16 11 A15 6 D14 0 H 17 B17 12 A16 11 D15 0 H 17 B18 12 A17 11 D16 0 H 17 B19 12 A18 11 D17 0 H 12 B20 11 A19 6 D18 0 H 11 B21 12 A20 13 D19 0 H 11 B22 12 A21 13 D20 0 H 5 B23 6 A22 7 D21 0 H 4 B24 5 A23 6 D22 0 H 2 B25 1 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.54 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 120. A23 120. A24 120. A25 109.47122 A26 109.47122 A27 109.47122 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 -180. D9 0. D10 -180. D11 180. D12 -60. D13 60. D14 -60. D15 180. D16 -60. D17 60. D18 60. D19 60. D20 -60. D21 180. D22 -180. D23 180. D24 180. D25 -60. D26 60. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,27) 1.09 estimate D2E/DX2 ! ! R3 R(1,28) 1.09 estimate D2E/DX2 ! ! R4 R(1,29) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,26) 1.09 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,25) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,24) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.54 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.54 estimate D2E/DX2 ! ! R19 R(11,22) 1.09 estimate D2E/DX2 ! ! R20 R(11,23) 1.09 estimate D2E/DX2 ! ! R21 R(12,13) 1.54 estimate D2E/DX2 ! ! R22 R(12,17) 1.54 estimate D2E/DX2 ! ! R23 R(12,21) 1.09 estimate D2E/DX2 ! ! R24 R(13,14) 1.09 estimate D2E/DX2 ! ! R25 R(13,15) 1.09 estimate D2E/DX2 ! ! R26 R(13,16) 1.09 estimate D2E/DX2 ! ! R27 R(17,18) 1.09 estimate D2E/DX2 ! ! R28 R(17,19) 1.09 estimate D2E/DX2 ! ! R29 R(17,20) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,27) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.4712 estimate D2E/DX2 ! ! A4 A(27,1,28) 109.4712 estimate D2E/DX2 ! ! A5 A(27,1,29) 109.4712 estimate D2E/DX2 ! ! A6 A(28,1,29) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,26) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,26) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,25) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,25) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,24) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,24) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,12) 109.4712 estimate D2E/DX2 ! ! A29 A(6,11,22) 109.4712 estimate D2E/DX2 ! ! A30 A(6,11,23) 109.4712 estimate D2E/DX2 ! ! A31 A(12,11,22) 109.4712 estimate D2E/DX2 ! ! A32 A(12,11,23) 109.4712 estimate D2E/DX2 ! ! A33 A(22,11,23) 109.4712 estimate D2E/DX2 ! ! A34 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A35 A(11,12,17) 109.4712 estimate D2E/DX2 ! ! A36 A(11,12,21) 109.4712 estimate D2E/DX2 ! ! A37 A(13,12,17) 109.4712 estimate D2E/DX2 ! ! A38 A(13,12,21) 109.4712 estimate D2E/DX2 ! ! A39 A(17,12,21) 109.4712 estimate D2E/DX2 ! ! A40 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A41 A(12,13,15) 109.4712 estimate D2E/DX2 ! ! A42 A(12,13,16) 109.4712 estimate D2E/DX2 ! ! A43 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A44 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A45 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A46 A(12,17,18) 109.4712 estimate D2E/DX2 ! ! A47 A(12,17,19) 109.4712 estimate D2E/DX2 ! ! A48 A(12,17,20) 109.4712 estimate D2E/DX2 ! ! A49 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A50 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A51 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! D1 D(27,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(27,1,2,26) 0.0 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(28,1,2,26) 120.0 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(29,1,2,26) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(26,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(26,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,25) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,25) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,24) 180.0 estimate D2E/DX2 ! ! D21 D(25,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(25,4,5,24) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(24,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(24,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,11,22) 120.0 estimate D2E/DX2 ! ! D33 D(5,6,11,23) -120.0 estimate D2E/DX2 ! ! D34 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D35 D(7,6,11,22) -60.0 estimate D2E/DX2 ! ! D36 D(7,6,11,23) 60.0 estimate D2E/DX2 ! ! D37 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D38 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D39 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D40 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D41 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D42 D(6,11,12,17) -60.0 estimate D2E/DX2 ! ! D43 D(6,11,12,21) 60.0 estimate D2E/DX2 ! ! D44 D(22,11,12,13) 60.0 estimate D2E/DX2 ! ! D45 D(22,11,12,17) 180.0 estimate D2E/DX2 ! ! D46 D(22,11,12,21) -60.0 estimate D2E/DX2 ! ! D47 D(23,11,12,13) -60.0 estimate D2E/DX2 ! ! D48 D(23,11,12,17) 60.0 estimate D2E/DX2 ! ! D49 D(23,11,12,21) -180.0 estimate D2E/DX2 ! ! D50 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D51 D(11,12,13,15) -60.0 estimate D2E/DX2 ! ! D52 D(11,12,13,16) 60.0 estimate D2E/DX2 ! ! D53 D(17,12,13,14) 60.0 estimate D2E/DX2 ! ! D54 D(17,12,13,15) 180.0 estimate D2E/DX2 ! ! D55 D(17,12,13,16) -60.0 estimate D2E/DX2 ! ! D56 D(21,12,13,14) -60.0 estimate D2E/DX2 ! ! D57 D(21,12,13,15) 60.0 estimate D2E/DX2 ! ! D58 D(21,12,13,16) 180.0 estimate D2E/DX2 ! ! D59 D(11,12,17,18) 180.0 estimate D2E/DX2 ! ! D60 D(11,12,17,19) -60.0 estimate D2E/DX2 ! ! D61 D(11,12,17,20) 60.0 estimate D2E/DX2 ! ! D62 D(13,12,17,18) -60.0 estimate D2E/DX2 ! ! D63 D(13,12,17,19) 60.0 estimate D2E/DX2 ! ! D64 D(13,12,17,20) 180.0 estimate D2E/DX2 ! ! D65 D(21,12,17,18) 60.0 estimate D2E/DX2 ! ! D66 D(21,12,17,19) 180.0 estimate D2E/DX2 ! ! D67 D(21,12,17,20) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 157 maximum allowed number of steps= 174. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567332 0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 0.000000 1.765000 11 6 0 5.134665 0.000000 4.504500 12 6 0 4.853261 0.000000 6.018571 13 6 0 6.186940 0.000000 6.788571 14 1 0 5.987765 0.000000 7.860219 15 1 0 6.758512 -0.889981 6.525247 16 1 0 6.758512 0.889981 6.525247 17 6 0 4.045720 1.257405 6.390607 18 1 0 3.846545 1.257405 7.462255 19 1 0 4.617292 2.147386 6.127283 20 1 0 3.101753 1.257405 5.845607 21 1 0 4.281690 -0.889981 6.281895 22 1 0 5.706236 -0.889981 4.241176 23 1 0 5.706236 0.889981 4.241176 24 1 0 2.567332 0.000000 5.536750 25 1 0 0.389711 0.000000 4.279500 26 1 0 -0.943968 0.000000 2.085000 27 1 0 -1.027662 0.000000 -0.363333 28 1 0 0.513831 0.889981 -0.363333 29 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 C 6.830469 5.929000 4.389000 3.878194 2.567982 12 C 7.731581 6.603919 5.112823 4.195765 2.774184 13 C 9.184930 8.113306 6.603919 5.734239 4.311112 14 H 9.881112 8.706234 7.243304 6.219492 4.832301 15 H 9.436546 8.445250 6.927423 6.165156 4.762164 16 H 9.436546 8.445250 6.927423 6.165156 4.762164 17 C 7.667384 6.440288 5.058418 3.998892 2.746867 18 H 8.488947 7.172871 5.868671 4.668160 3.508664 19 H 7.967073 6.853745 5.474032 4.595518 3.411421 20 H 6.735953 5.453456 4.148213 3.027197 1.955370 21 H 7.654224 6.450621 5.025812 3.996506 2.664366 22 H 7.165247 6.375700 4.862177 4.490884 3.269104 23 H 7.165247 6.375700 4.862177 4.490884 3.269104 24 H 6.103015 4.750285 3.454536 2.184034 1.090000 25 H 4.297208 2.767081 2.184034 1.090000 2.184034 26 H 2.288733 1.090000 2.288733 2.812210 4.231677 27 H 1.090000 2.163046 3.566881 4.729500 6.005072 28 H 1.090000 2.163046 2.934438 4.272757 5.305265 29 H 1.090000 2.163046 2.934438 4.272757 5.305265 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 C 2.514809 3.854969 4.976860 5.966123 4.254950 13 C 3.875582 5.074484 6.328206 7.249157 5.226433 14 H 4.669429 5.965479 7.135677 8.109141 6.220634 15 H 4.162607 5.225643 6.529800 7.387038 5.244658 16 H 4.162607 5.225643 6.529800 7.387038 5.244658 17 C 2.948875 4.276952 5.170897 6.194732 4.844196 18 H 3.934374 5.303666 6.132689 7.182102 5.903128 19 H 3.317082 4.455252 5.415743 6.355529 4.863854 20 H 2.554754 3.817134 4.462170 5.509936 4.575208 21 H 2.740870 4.098670 5.066785 6.088665 4.626989 22 H 2.163046 2.855081 4.199105 4.958150 2.801353 23 H 2.163046 2.855081 4.199105 4.958150 2.801353 24 H 2.184034 3.454536 3.939000 5.029000 4.355242 25 H 3.454536 3.939000 3.454536 4.355242 5.029000 26 H 5.023488 4.750285 3.544946 3.849279 5.697914 27 H 6.333094 5.519289 4.095098 3.699023 6.152470 28 H 5.328198 4.329453 2.975699 2.401608 4.819156 29 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 C 2.514809 1.540000 0.000000 14 H 3.462461 2.163046 1.090000 0.000000 15 H 2.740870 2.163046 1.090000 1.779963 0.000000 16 H 2.740870 2.163046 1.090000 1.779963 1.779963 17 C 2.514809 1.540000 2.514809 2.740870 3.462461 18 H 3.462461 2.163046 2.740870 2.514809 3.737486 19 H 2.740870 2.163046 2.740870 3.080996 3.737486 20 H 2.740870 2.163046 3.462461 3.737486 4.294772 21 H 2.163046 1.090000 2.163046 2.488748 2.488748 22 H 1.090000 2.163046 2.740870 3.737486 2.514809 23 H 1.090000 2.163046 2.740870 3.737486 3.080996 24 H 2.767081 2.336156 3.829963 4.134957 4.397179 25 H 4.750285 4.790370 6.316906 6.645281 6.811539 26 H 6.542458 7.005773 8.542449 9.022310 8.935102 27 H 7.853029 8.678362 10.158751 10.809396 10.434036 28 H 6.770522 7.768618 9.172022 9.918813 9.466618 29 H 6.770522 7.768618 9.172022 9.918813 9.297773 16 17 18 19 20 16 H 0.000000 17 C 2.740870 0.000000 18 H 3.080996 1.090000 0.000000 19 H 2.514809 1.090000 1.779963 0.000000 20 H 3.737486 1.090000 1.779963 1.779963 0.000000 21 H 3.059760 2.163046 2.488748 3.059760 2.488748 22 H 3.080996 3.462461 4.294772 3.737486 3.737486 23 H 2.514809 2.740870 3.737486 2.514809 3.080996 24 H 4.397179 2.120323 2.631544 3.026934 1.400737 25 H 6.811539 4.405024 4.864226 5.089008 3.374748 26 H 8.935102 6.709419 7.310605 7.202703 5.664899 27 H 10.434036 8.540257 9.304773 8.865939 7.562015 28 H 9.297773 7.630528 8.513625 7.781231 6.736711 29 H 9.466618 7.918410 8.772576 8.257850 7.061129 21 22 23 24 25 21 H 0.000000 22 H 2.488748 0.000000 23 H 3.059760 1.779963 0.000000 24 H 2.070346 3.510455 3.510455 0.000000 25 H 4.466447 5.390637 5.390637 2.514500 0.000000 26 H 6.761176 7.047437 7.047437 4.923800 2.567982 27 H 8.552213 8.206032 8.206032 6.909050 4.854364 28 H 7.843730 7.164555 6.939926 6.310303 4.728993 29 H 7.639099 6.939926 7.164555 6.310303 4.728993 26 27 28 29 26 H 0.000000 27 H 2.449763 0.000000 28 H 2.985227 1.779963 0.000000 29 H 2.985227 1.779963 1.779963 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.770896 0.228765 0.118287 2 6 0 -3.633835 -0.785483 -0.105313 3 6 0 -2.167677 -0.314636 -0.088518 4 6 0 -1.115896 -1.252814 -0.295347 5 6 0 0.240300 -0.817281 -0.279812 6 6 0 0.544717 0.556431 -0.057447 7 6 0 -0.507064 1.494610 0.149382 8 6 0 -1.863261 1.059076 0.133847 9 1 0 -2.668063 1.776953 0.292109 10 1 0 -0.274131 2.545748 0.319531 11 6 0 2.010875 1.027278 -0.040653 12 6 0 2.939393 -0.176242 -0.287621 13 6 0 4.405552 0.294605 -0.270826 14 1 0 5.062750 -0.557237 -0.445628 15 1 0 4.557582 1.037488 -1.053840 16 1 0 4.634060 0.736826 0.698878 17 6 0 2.724599 -1.225820 0.818657 18 1 0 3.381797 -2.077663 0.643855 19 1 0 2.953107 -0.783600 1.788360 20 1 0 1.686864 -1.559082 0.806769 21 1 0 2.710885 -0.618463 -1.257324 22 1 0 2.162905 1.770161 -0.823667 23 1 0 2.239383 1.469499 0.929051 24 1 0 1.045103 -1.535157 -0.438074 25 1 0 -1.348830 -2.303953 -0.465496 26 1 0 -3.866769 -1.836621 -0.275462 27 1 0 -5.730828 -0.285515 0.071953 28 1 0 -4.655092 0.694511 1.096944 29 1 0 -4.731570 0.995174 -0.655774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9037518 0.4005369 0.3643762 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.7991047013 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 5.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.208136768 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.45867 -10.40023 -10.38870 -10.38252 -10.38229 Alpha occ. eigenvalues -- -10.36613 -10.36374 -10.35944 -10.32393 -10.30493 Alpha occ. eigenvalues -- -10.27748 -10.27194 -1.02908 -0.97293 -0.93367 Alpha occ. eigenvalues -- -0.91506 -0.89131 -0.83408 -0.80021 -0.78942 Alpha occ. eigenvalues -- -0.76914 -0.73558 -0.68529 -0.66963 -0.63564 Alpha occ. eigenvalues -- -0.62878 -0.60884 -0.59634 -0.58985 -0.58346 Alpha occ. eigenvalues -- -0.57231 -0.55351 -0.54101 -0.53821 -0.52457 Alpha occ. eigenvalues -- -0.51120 -0.50739 -0.48724 -0.48041 -0.44953 Alpha occ. eigenvalues -- -0.44218 -0.43864 -0.42502 -0.41040 Alpha virt. eigenvalues -- -0.29965 -0.17633 -0.15635 -0.05539 -0.04998 Alpha virt. eigenvalues -- -0.03603 -0.02823 -0.01943 -0.00490 0.01125 Alpha virt. eigenvalues -- 0.01902 0.01985 0.02428 0.03277 0.04124 Alpha virt. eigenvalues -- 0.04873 0.05457 0.06000 0.07446 0.08354 Alpha virt. eigenvalues -- 0.08837 0.10145 0.10369 0.11223 0.12469 Alpha virt. eigenvalues -- 0.12777 0.14181 0.15734 0.16934 0.17961 Alpha virt. eigenvalues -- 0.20604 0.31326 0.32695 0.34937 0.34992 Alpha virt. eigenvalues -- 0.35583 0.37579 0.38014 0.39217 0.40823 Alpha virt. eigenvalues -- 0.41077 0.42317 0.42756 0.42977 0.43334 Alpha virt. eigenvalues -- 0.44811 0.46266 0.48001 0.49270 0.52218 Alpha virt. eigenvalues -- 0.52588 0.53431 0.54801 0.56428 0.56972 Alpha virt. eigenvalues -- 0.58412 0.59395 0.62162 0.64028 0.65837 Alpha virt. eigenvalues -- 0.66394 0.67265 0.69637 0.70435 0.72188 Alpha virt. eigenvalues -- 0.72430 0.73078 0.75578 0.76371 0.77444 Alpha virt. eigenvalues -- 0.78553 0.79110 0.80342 0.80713 0.81322 Alpha virt. eigenvalues -- 0.82475 0.82973 0.83413 0.85046 0.86311 Alpha virt. eigenvalues -- 0.88459 0.91061 0.92120 0.92445 0.95970 Alpha virt. eigenvalues -- 0.97896 1.00331 1.02674 1.08048 1.08577 Alpha virt. eigenvalues -- 1.15156 1.16070 1.19477 1.24305 1.25060 Alpha virt. eigenvalues -- 1.25927 1.29030 1.29113 1.30684 1.31011 Alpha virt. eigenvalues -- 1.35529 1.38077 1.40514 1.42100 1.52168 Alpha virt. eigenvalues -- 1.56451 1.60597 1.61746 1.62959 1.66065 Alpha virt. eigenvalues -- 1.67246 1.68089 1.70312 1.72191 1.72289 Alpha virt. eigenvalues -- 1.74663 1.79267 1.81380 1.82361 1.83124 Alpha virt. eigenvalues -- 1.86499 1.87709 1.88894 1.91833 1.93370 Alpha virt. eigenvalues -- 1.95124 1.96791 1.97634 2.02081 2.04627 Alpha virt. eigenvalues -- 2.05919 2.07401 2.08661 2.10216 2.13095 Alpha virt. eigenvalues -- 2.14259 2.15170 2.17029 2.18795 2.19440 Alpha virt. eigenvalues -- 2.22311 2.24178 2.35396 2.36692 2.38942 Alpha virt. eigenvalues -- 2.39502 2.44001 2.45071 2.46335 2.54744 Alpha virt. eigenvalues -- 2.57327 2.60102 2.64145 2.66023 2.70008 Alpha virt. eigenvalues -- 2.74713 2.90186 3.15917 3.83049 3.91708 Alpha virt. eigenvalues -- 3.94498 3.98418 4.07748 4.10804 4.16294 Alpha virt. eigenvalues -- 4.18805 4.21094 4.27775 4.45549 4.55600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136922 0.340783 -0.037809 0.003046 -0.000119 0.000004 2 C 0.340783 5.077017 0.443481 -0.038830 0.004672 -0.000061 3 C -0.037809 0.443481 4.683548 0.470999 -0.026857 -0.018913 4 C 0.003046 -0.038830 0.470999 5.019064 0.482655 -0.028825 5 C -0.000119 0.004672 -0.026857 0.482655 5.040362 0.509811 6 C 0.000004 -0.000061 -0.018913 -0.028825 0.509811 4.716461 7 C 0.000022 0.004708 -0.028205 -0.036528 -0.037466 0.493680 8 C -0.004609 -0.047595 0.482532 -0.050591 -0.037527 -0.017834 9 H 0.006850 -0.011613 -0.038058 0.004452 0.000202 0.002871 10 H 0.000003 -0.000107 0.003064 0.000259 0.004386 -0.038933 11 C 0.000000 0.000001 0.000361 0.006009 -0.059890 0.350880 12 C 0.000000 0.000000 -0.000026 0.000559 0.004524 -0.041983 13 C 0.000000 0.000000 0.000000 -0.000013 0.000303 0.004627 14 H 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000152 15 H 0.000000 0.000000 0.000000 0.000000 0.000029 0.000037 16 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000143 17 C 0.000000 0.000001 -0.000066 0.001355 -0.030570 -0.015819 18 H 0.000000 0.000000 0.000001 -0.000052 -0.000666 0.000730 19 H 0.000000 0.000000 0.000003 -0.000064 0.001127 0.000466 20 H 0.000000 0.000003 -0.000113 0.002706 -0.016008 -0.003955 21 H 0.000000 0.000000 -0.000003 0.000011 0.000825 -0.005960 22 H 0.000000 0.000000 0.000005 -0.000114 0.002214 -0.027288 23 H 0.000000 0.000000 0.000018 -0.000189 0.001390 -0.025969 24 H 0.000001 -0.000109 0.002413 -0.029936 0.372048 -0.040315 25 H 0.000076 -0.005499 -0.040978 0.358906 -0.026599 0.002860 26 H -0.034422 0.353125 -0.027038 -0.002728 0.000029 0.000004 27 H 0.373926 -0.023462 0.002798 -0.000063 0.000001 0.000000 28 H 0.367056 -0.023665 -0.005225 -0.000068 0.000003 0.000001 29 H 0.366924 -0.023507 -0.005212 -0.000073 0.000004 0.000000 7 8 9 10 11 12 1 C 0.000022 -0.004609 0.006850 0.000003 0.000000 0.000000 2 C 0.004708 -0.047595 -0.011613 -0.000107 0.000001 0.000000 3 C -0.028205 0.482532 -0.038058 0.003064 0.000361 -0.000026 4 C -0.036528 -0.050591 0.004452 0.000259 0.006009 0.000559 5 C -0.037466 -0.037527 0.000202 0.004386 -0.059890 0.004524 6 C 0.493680 -0.017834 0.002871 -0.038933 0.350880 -0.041983 7 C 4.965246 0.504550 -0.029421 0.366361 -0.049702 0.003434 8 C 0.504550 4.986182 0.357581 -0.035149 0.004741 -0.000155 9 H -0.029421 0.357581 0.519311 -0.003313 -0.000113 0.000001 10 H 0.366361 -0.035149 -0.003313 0.508506 -0.005126 0.000093 11 C -0.049702 0.004741 -0.000113 -0.005126 5.178087 0.364797 12 C 0.003434 -0.000155 0.000001 0.000093 0.364797 4.935213 13 C -0.000127 0.000002 0.000000 -0.000003 -0.050294 0.378453 14 H 0.000002 0.000000 0.000000 0.000000 0.004728 -0.029134 15 H 0.000003 0.000000 0.000000 0.000000 -0.004315 -0.032933 16 H -0.000004 0.000000 0.000000 0.000001 -0.007337 -0.033869 17 C -0.000274 0.000017 0.000000 0.000016 -0.051199 0.367360 18 H 0.000009 -0.000001 0.000000 0.000000 0.004734 -0.030195 19 H 0.000004 -0.000001 0.000000 -0.000004 -0.007705 -0.032618 20 H -0.000786 -0.000013 0.000000 0.000001 -0.001168 -0.057125 21 H -0.000031 -0.000001 0.000000 0.000005 -0.046576 0.382210 22 H -0.003309 -0.000057 0.000000 0.001546 0.361608 -0.031322 23 H -0.003079 -0.000103 0.000000 0.001596 0.356432 -0.032119 24 H 0.003885 0.000380 0.000012 -0.000111 -0.008763 0.008256 25 H 0.000370 0.003892 -0.000107 0.000011 -0.000140 0.000024 26 H -0.000080 0.003049 0.000032 0.000001 0.000000 0.000000 27 H -0.000002 0.000247 0.000025 0.000000 0.000000 0.000000 28 H 0.000064 -0.000180 0.000823 0.000000 0.000000 0.000000 29 H 0.000068 -0.000185 0.000744 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 -0.000066 0.000001 4 C -0.000013 0.000000 0.000000 0.000000 0.001355 -0.000052 5 C 0.000303 0.000007 0.000029 -0.000001 -0.030570 -0.000666 6 C 0.004627 -0.000152 0.000037 0.000143 -0.015819 0.000730 7 C -0.000127 0.000002 0.000003 -0.000004 -0.000274 0.000009 8 C 0.000002 0.000000 0.000000 0.000000 0.000017 -0.000001 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000003 0.000000 0.000000 0.000001 0.000016 0.000000 11 C -0.050294 0.004728 -0.004315 -0.007337 -0.051199 0.004734 12 C 0.378453 -0.029134 -0.032933 -0.033869 0.367360 -0.030195 13 C 5.074649 0.375829 0.373611 0.379225 -0.050543 -0.003430 14 H 0.375829 0.533835 -0.024914 -0.026670 -0.003678 0.003890 15 H 0.373611 -0.024914 0.553364 -0.028780 0.005237 -0.000001 16 H 0.379225 -0.026670 -0.028780 0.552225 -0.006900 -0.000273 17 C -0.050543 -0.003678 0.005237 -0.006900 5.204215 0.371683 18 H -0.003430 0.003890 -0.000001 -0.000273 0.371683 0.527576 19 H -0.003923 -0.000193 -0.000016 0.004650 0.370636 -0.022459 20 H 0.005760 -0.000028 -0.000261 -0.000017 0.377182 -0.026420 21 H -0.035780 -0.003087 -0.003441 0.005166 -0.052952 -0.002908 22 H -0.002602 -0.000069 0.004419 -0.000331 0.005428 -0.000158 23 H -0.002902 -0.000050 -0.000382 0.005026 -0.005622 -0.000041 24 H -0.000407 0.000016 0.000024 0.000028 -0.020064 0.002876 25 H 0.000000 0.000000 0.000000 0.000000 0.000063 -0.000003 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 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 2 C 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000109 3 C 0.000003 -0.000113 -0.000003 0.000005 0.000018 0.002413 4 C -0.000064 0.002706 0.000011 -0.000114 -0.000189 -0.029936 5 C 0.001127 -0.016008 0.000825 0.002214 0.001390 0.372048 6 C 0.000466 -0.003955 -0.005960 -0.027288 -0.025969 -0.040315 7 C 0.000004 -0.000786 -0.000031 -0.003309 -0.003079 0.003885 8 C -0.000001 -0.000013 -0.000001 -0.000057 -0.000103 0.000380 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 10 H -0.000004 0.000001 0.000005 0.001546 0.001596 -0.000111 11 C -0.007705 -0.001168 -0.046576 0.361608 0.356432 -0.008763 12 C -0.032618 -0.057125 0.382210 -0.031322 -0.032119 0.008256 13 C -0.003923 0.005760 -0.035780 -0.002602 -0.002902 -0.000407 14 H -0.000193 -0.000028 -0.003087 -0.000069 -0.000050 0.000016 15 H -0.000016 -0.000261 -0.003441 0.004419 -0.000382 0.000024 16 H 0.004650 -0.000017 0.005166 -0.000331 0.005026 0.000028 17 C 0.370636 0.377182 -0.052952 0.005428 -0.005622 -0.020064 18 H -0.022459 -0.026420 -0.002908 -0.000158 -0.000041 0.002876 19 H 0.540942 -0.025000 0.005534 0.000022 0.005478 0.000165 20 H -0.025000 0.623121 -0.003858 -0.000151 -0.000277 -0.019755 21 H 0.005534 -0.003858 0.603482 -0.003320 0.005518 0.003698 22 H 0.000022 -0.000151 -0.003320 0.520628 -0.024407 -0.000017 23 H 0.005478 -0.000277 0.005518 -0.024407 0.524965 0.000358 24 H 0.000165 -0.019755 0.003698 -0.000017 0.000358 0.503282 25 H -0.000002 0.000218 0.000000 0.000002 0.000002 -0.003241 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000076 -0.034422 0.373926 0.367056 0.366924 2 C -0.005499 0.353125 -0.023462 -0.023665 -0.023507 3 C -0.040978 -0.027038 0.002798 -0.005225 -0.005212 4 C 0.358906 -0.002728 -0.000063 -0.000068 -0.000073 5 C -0.026599 0.000029 0.000001 0.000003 0.000004 6 C 0.002860 0.000004 0.000000 0.000001 0.000000 7 C 0.000370 -0.000080 -0.000002 0.000064 0.000068 8 C 0.003892 0.003049 0.000247 -0.000180 -0.000185 9 H -0.000107 0.000032 0.000025 0.000823 0.000744 10 H 0.000011 0.000001 0.000000 0.000000 0.000001 11 C -0.000140 0.000000 0.000000 0.000000 0.000000 12 C 0.000024 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000063 0.000000 0.000000 0.000000 0.000000 18 H -0.000003 0.000000 0.000000 0.000000 0.000000 19 H -0.000002 0.000000 0.000000 0.000000 0.000000 20 H 0.000218 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000002 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.003241 -0.000002 0.000000 0.000000 0.000000 25 H 0.508671 0.003682 -0.000004 0.000000 0.000001 26 H 0.003682 0.459246 -0.003650 0.002255 0.002260 27 H -0.000004 -0.003650 0.465165 -0.020979 -0.020901 28 H 0.000000 0.002255 -0.020979 0.460109 -0.018401 29 H 0.000001 0.002260 -0.020901 -0.018401 0.460001 Mulliken charges: 1 1 C -0.518653 2 C -0.049346 3 C 0.139282 4 C -0.161947 5 C -0.188891 6 C 0.183433 7 C -0.153393 8 C -0.149173 9 H 0.189720 10 H 0.196896 11 C -0.340050 12 C -0.123444 13 C -0.442434 14 H 0.169667 15 H 0.158319 16 H 0.157718 17 C -0.465504 18 H 0.175107 19 H 0.162959 20 H 0.145944 21 H 0.151468 22 H 0.197274 23 H 0.194355 24 H 0.225278 25 H 0.197797 26 H 0.244237 27 H 0.226897 28 H 0.238207 29 H 0.238276 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184728 2 C 0.194891 3 C 0.139282 4 C 0.035850 5 C 0.036387 6 C 0.183433 7 C 0.043504 8 C 0.040547 11 C 0.051579 12 C 0.028024 13 C 0.043270 17 C 0.018505 Electronic spatial extent (au): = 3088.9896 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6372 Y= -0.1993 Z= -0.2078 Tot= 7.6426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6968 YY= -59.0985 ZZ= -72.5146 XY= 3.4497 XZ= -0.4461 YZ= 2.3176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.7398 YY= -9.6619 ZZ= -23.0780 XY= 3.4497 XZ= -0.4461 YZ= 2.3176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -173.5370 YYY= -0.6515 ZZZ= 1.4134 XYY= -16.1490 XXY= -11.7230 XXZ= 0.1167 XZZ= 0.4298 YZZ= 2.7304 YYZ= -2.3054 XYZ= -2.6014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2478.6360 YYYY= -446.1978 ZZZZ= -154.7497 XXXY= 31.6509 XXXZ= -10.7213 YYYX= 15.5923 YYYZ= 12.0252 ZZZX= -2.4404 ZZZY= 1.8414 XXYY= -582.4557 XXZZ= -592.7353 YYZZ= -110.5343 XXYZ= 12.3221 YYXZ= -0.1569 ZZXY= 2.5553 N-N= 6.597991047013D+02 E-N=-2.385159500402D+03 KE= 4.621434834653D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016007965 -0.000276550 0.036502518 2 6 0.085734624 0.000286675 0.007563327 3 6 -0.073700272 0.001468611 -0.037115676 4 6 0.026940716 -0.000826239 0.018459981 5 6 -0.037427671 -0.016415965 -0.032626569 6 6 0.009134908 -0.000658183 -0.001925353 7 6 -0.035927271 0.000315952 -0.011974088 8 6 0.033729950 -0.000141115 0.013112640 9 1 0.001804019 -0.000040104 0.004516226 10 1 -0.003104301 -0.000064656 0.001648874 11 6 -0.034288914 -0.005451278 0.007450569 12 6 0.015666966 0.017276252 0.001826454 13 6 -0.011944304 -0.005484804 -0.004575093 14 1 0.003349920 -0.000033085 0.003230212 15 1 0.005157376 -0.001771037 0.002140144 16 1 0.004087089 0.002003700 0.001468032 17 6 0.008927314 -0.001282214 0.006821075 18 1 -0.001600898 0.003612296 0.003247963 19 1 0.000437365 0.004933569 0.001336467 20 1 0.012014813 0.026822402 0.016722915 21 1 -0.000421126 -0.005849178 0.001239664 22 1 0.004153370 -0.002085222 -0.006344877 23 1 0.004006667 0.002384261 -0.004651573 24 1 -0.012280117 -0.018168918 -0.020926369 25 1 0.002629583 -0.000563611 -0.001250932 26 1 0.002884317 0.000006792 0.002027667 27 1 0.000082551 -0.000030143 -0.002575402 28 1 0.003011165 0.002561834 -0.002627413 29 1 0.002950126 -0.002530042 -0.002721382 ------------------------------------------------------------------- Cartesian Forces: Max 0.085734624 RMS 0.017621485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.133214621 RMS 0.021323665 Search for a local minimum. Step number 1 out of a maximum of 157 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 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.01143 0.01309 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03921 0.04356 0.04607 0.04607 Eigenvalues --- 0.05410 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.07243 0.07243 0.08669 0.12376 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 --- 0.16000 0.16000 0.16000 0.16074 0.16074 Eigenvalues --- 0.21983 0.22000 0.22000 0.22978 0.24000 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38761 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-1.83790485D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.22496984 RMS(Int)= 0.01144696 Iteration 2 RMS(Cart)= 0.03803866 RMS(Int)= 0.00076262 Iteration 3 RMS(Cart)= 0.00091741 RMS(Int)= 0.00070662 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00070662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02857 0.00000 -0.03160 -0.03160 2.87858 R2 2.05980 0.00078 0.00000 0.00076 0.00076 2.06056 R3 2.05980 0.00439 0.00000 0.00428 0.00428 2.06408 R4 2.05980 0.00437 0.00000 0.00426 0.00426 2.06406 R5 2.91018 -0.08721 0.00000 -0.09646 -0.09646 2.81372 R6 2.05980 -0.00149 0.00000 -0.00145 -0.00145 2.05835 R7 2.69191 -0.00703 0.00000 -0.00607 -0.00611 2.68580 R8 2.69191 -0.00843 0.00000 -0.00743 -0.00747 2.68445 R9 2.69191 -0.03660 0.00000 -0.03140 -0.03141 2.66051 R10 2.05980 -0.00290 0.00000 -0.00283 -0.00283 2.05697 R11 2.69191 0.00391 0.00000 0.00353 0.00357 2.69548 R12 2.05980 -0.02093 0.00000 -0.02041 -0.02041 2.03939 R13 2.69191 -0.00131 0.00000 -0.00112 -0.00108 2.69083 R14 2.91018 0.02321 0.00000 0.02567 0.02567 2.93585 R15 2.69191 -0.04203 0.00000 -0.03638 -0.03638 2.65554 R16 2.05980 -0.00351 0.00000 -0.00342 -0.00342 2.05638 R17 2.05980 -0.00452 0.00000 -0.00440 -0.00440 2.05540 R18 2.91018 0.02640 0.00000 0.02920 0.02920 2.93937 R19 2.05980 0.00541 0.00000 0.00528 0.00528 2.06508 R20 2.05980 0.00517 0.00000 0.00504 0.00504 2.06485 R21 2.91018 0.00169 0.00000 0.00187 0.00187 2.91205 R22 2.91018 0.02426 0.00000 0.02683 0.02683 2.93701 R23 2.05980 0.00530 0.00000 0.00517 0.00517 2.06497 R24 2.05980 0.00257 0.00000 0.00250 0.00250 2.06230 R25 2.05980 0.00363 0.00000 0.00354 0.00354 2.06334 R26 2.05980 0.00342 0.00000 0.00334 0.00334 2.06314 R27 2.05980 0.00349 0.00000 0.00340 0.00340 2.06320 R28 2.05980 0.00393 0.00000 0.00383 0.00383 2.06364 R29 2.05980 -0.01876 0.00000 -0.01830 -0.01830 2.04150 A1 1.91063 0.00362 0.00000 0.00577 0.00577 1.91640 A2 1.91063 0.00070 0.00000 0.00089 0.00089 1.91152 A3 1.91063 0.00088 0.00000 0.00117 0.00116 1.91180 A4 1.91063 -0.00140 0.00000 -0.00181 -0.00182 1.90882 A5 1.91063 -0.00149 0.00000 -0.00194 -0.00194 1.90869 A6 1.91063 -0.00230 0.00000 -0.00409 -0.00409 1.90654 A7 2.09440 0.01886 0.00000 0.02422 0.02422 2.11862 A8 2.09440 -0.00614 0.00000 -0.00715 -0.00715 2.08725 A9 2.09440 -0.01272 0.00000 -0.01708 -0.01708 2.07732 A10 2.09440 -0.00485 0.00000 -0.00550 -0.00547 2.08893 A11 2.09440 0.00841 0.00000 0.01036 0.01039 2.10478 A12 2.09440 -0.00356 0.00000 -0.00485 -0.00493 2.08946 A13 2.09440 0.00336 0.00000 0.00415 0.00411 2.09850 A14 2.09440 -0.00144 0.00000 -0.00172 -0.00170 2.09269 A15 2.09440 -0.00192 0.00000 -0.00243 -0.00242 2.09198 A16 2.09440 0.00739 0.00000 0.00959 0.00958 2.10397 A17 2.09440 -0.01634 0.00000 -0.02388 -0.02396 2.07044 A18 2.09440 0.00895 0.00000 0.01429 0.01422 2.10861 A19 2.09440 -0.02169 0.00000 -0.02605 -0.02605 2.06834 A20 2.09440 0.07707 0.00000 0.09222 0.09205 2.18644 A21 2.09440 -0.05539 0.00000 -0.06617 -0.06628 2.02811 A22 2.09440 0.01755 0.00000 0.02194 0.02198 2.11637 A23 2.09440 -0.00865 0.00000 -0.01078 -0.01081 2.08359 A24 2.09440 -0.00890 0.00000 -0.01116 -0.01119 2.08321 A25 2.09440 -0.00305 0.00000 -0.00478 -0.00481 2.08959 A26 2.09440 0.00339 0.00000 0.00520 0.00521 2.09961 A27 2.09440 -0.00034 0.00000 -0.00042 -0.00040 2.09399 A28 1.91063 0.13321 0.00000 0.17581 0.17600 2.08664 A29 1.91063 -0.06533 0.00000 -0.09474 -0.09616 1.81447 A30 1.91063 -0.01710 0.00000 -0.00853 -0.00819 1.90244 A31 1.91063 -0.01321 0.00000 -0.00716 -0.00500 1.90564 A32 1.91063 -0.05263 0.00000 -0.06945 -0.07118 1.83946 A33 1.91063 0.01506 0.00000 0.00407 0.00162 1.91225 A34 1.91063 -0.00727 0.00000 -0.01541 -0.01453 1.89610 A35 1.91063 0.03421 0.00000 0.05275 0.05191 1.96255 A36 1.91063 -0.00959 0.00000 -0.00994 -0.01117 1.89947 A37 1.91063 -0.03426 0.00000 -0.05438 -0.05380 1.85683 A38 1.91063 0.00494 0.00000 -0.00080 -0.00065 1.90998 A39 1.91063 0.01198 0.00000 0.02778 0.02711 1.93774 A40 1.91063 0.00388 0.00000 0.00579 0.00577 1.91641 A41 1.91063 0.00527 0.00000 0.00804 0.00802 1.91865 A42 1.91063 0.00300 0.00000 0.00449 0.00447 1.91511 A43 1.91063 -0.00446 0.00000 -0.00666 -0.00669 1.90395 A44 1.91063 -0.00378 0.00000 -0.00588 -0.00589 1.90474 A45 1.91063 -0.00391 0.00000 -0.00579 -0.00581 1.90483 A46 1.91063 -0.00152 0.00000 -0.00259 -0.00284 1.90779 A47 1.91063 -0.00427 0.00000 -0.00783 -0.00791 1.90272 A48 1.91063 0.04087 0.00000 0.06337 0.06311 1.97374 A49 1.91063 -0.00369 0.00000 -0.00895 -0.00901 1.90162 A50 1.91063 -0.01426 0.00000 -0.01872 -0.01912 1.89151 A51 1.91063 -0.01714 0.00000 -0.02527 -0.02536 1.88527 D1 3.14159 -0.00005 0.00000 -0.00015 -0.00015 3.14144 D2 0.00000 0.00006 0.00000 0.00016 0.00016 0.00016 D3 -1.04720 0.00087 0.00000 0.00172 0.00172 -1.04548 D4 2.09440 0.00098 0.00000 0.00203 0.00203 2.09643 D5 1.04720 -0.00098 0.00000 -0.00203 -0.00203 1.04516 D6 -2.09440 -0.00087 0.00000 -0.00172 -0.00172 -2.09611 D7 3.14159 0.00133 0.00000 0.00357 0.00358 -3.13801 D8 0.00000 -0.00093 0.00000 -0.00245 -0.00247 -0.00247 D9 0.00000 0.00122 0.00000 0.00326 0.00327 0.00327 D10 3.14159 -0.00104 0.00000 -0.00277 -0.00278 3.13882 D11 3.14159 0.00029 0.00000 0.00067 0.00057 -3.14103 D12 0.00000 0.00230 0.00000 0.00589 0.00599 0.00599 D13 0.00000 0.00255 0.00000 0.00669 0.00656 0.00656 D14 3.14159 0.00456 0.00000 0.01191 0.01198 -3.12961 D15 -3.14159 0.00069 0.00000 0.00187 0.00176 -3.13983 D16 0.00000 -0.00009 0.00000 -0.00020 -0.00012 -0.00012 D17 0.00000 -0.00156 0.00000 -0.00415 -0.00429 -0.00429 D18 3.14159 -0.00235 0.00000 -0.00623 -0.00616 3.13543 D19 0.00000 0.00117 0.00000 0.00313 0.00343 0.00343 D20 3.14159 0.00870 0.00000 0.02249 0.02277 -3.11882 D21 3.14159 -0.00084 0.00000 -0.00208 -0.00199 3.13960 D22 0.00000 0.00669 0.00000 0.01727 0.01735 0.01735 D23 0.00000 -0.00587 0.00000 -0.01551 -0.01535 -0.01535 D24 3.14159 0.00392 0.00000 0.01052 0.01154 -3.13005 D25 3.14159 -0.01341 0.00000 -0.03486 -0.03512 3.10647 D26 0.00000 -0.00361 0.00000 -0.00884 -0.00823 -0.00823 D27 0.00000 0.00686 0.00000 0.01805 0.01775 0.01775 D28 3.14159 0.00453 0.00000 0.01201 0.01150 -3.13009 D29 3.14159 -0.00293 0.00000 -0.00797 -0.00672 3.13487 D30 0.00000 -0.00526 0.00000 -0.01401 -0.01296 -0.01296 D31 0.00000 -0.03061 0.00000 -0.07506 -0.07218 -0.07218 D32 2.09440 -0.00521 0.00000 -0.03418 -0.03688 2.05752 D33 -2.09440 -0.03725 0.00000 -0.09244 -0.09309 -2.18749 D34 3.14159 -0.02081 0.00000 -0.04904 -0.04584 3.09575 D35 -1.04720 0.00458 0.00000 -0.00816 -0.01054 -1.05774 D36 1.04720 -0.02745 0.00000 -0.06642 -0.06676 0.98044 D37 0.00000 -0.00314 0.00000 -0.00822 -0.00805 -0.00805 D38 3.14159 -0.00235 0.00000 -0.00615 -0.00617 3.13542 D39 3.14159 -0.00081 0.00000 -0.00218 -0.00181 3.13979 D40 0.00000 -0.00002 0.00000 -0.00011 0.00007 0.00007 D41 3.14159 -0.02241 0.00000 -0.06309 -0.06121 3.08039 D42 -1.04720 -0.04787 0.00000 -0.10682 -0.10511 -1.15231 D43 1.04720 -0.01813 0.00000 -0.04658 -0.04513 1.00206 D44 1.04720 -0.01589 0.00000 -0.05033 -0.05081 0.99639 D45 3.14159 -0.04135 0.00000 -0.09407 -0.09472 3.04688 D46 -1.04720 -0.01161 0.00000 -0.03383 -0.03474 -1.08194 D47 -1.04720 0.00599 0.00000 -0.00840 -0.00919 -1.05639 D48 1.04720 -0.01947 0.00000 -0.05213 -0.05310 0.99410 D49 3.14159 0.01027 0.00000 0.00811 0.00688 -3.13472 D50 3.14159 0.00972 0.00000 0.01432 0.01466 -3.12693 D51 -1.04720 0.00986 0.00000 0.01464 0.01498 -1.03222 D52 1.04720 0.01013 0.00000 0.01522 0.01556 1.06276 D53 1.04720 -0.00675 0.00000 -0.00755 -0.00766 1.03954 D54 3.14159 -0.00660 0.00000 -0.00723 -0.00734 3.13425 D55 -1.04720 -0.00633 0.00000 -0.00665 -0.00675 -1.05395 D56 -1.04720 -0.00346 0.00000 -0.00779 -0.00802 -1.05522 D57 1.04720 -0.00332 0.00000 -0.00747 -0.00771 1.03949 D58 3.14159 -0.00304 0.00000 -0.00689 -0.00712 3.13448 D59 3.14159 0.01199 0.00000 0.02563 0.02645 -3.11514 D60 -1.04720 0.00393 0.00000 0.00828 0.00901 -1.03819 D61 1.04720 0.00535 0.00000 0.01135 0.01200 1.05919 D62 -1.04720 0.00305 0.00000 0.00576 0.00571 -1.04149 D63 1.04720 -0.00501 0.00000 -0.01159 -0.01174 1.03546 D64 3.14159 -0.00359 0.00000 -0.00853 -0.00875 3.13285 D65 1.04720 -0.00455 0.00000 -0.01150 -0.01201 1.03519 D66 3.14159 -0.01261 0.00000 -0.02885 -0.02945 3.11214 D67 -1.04720 -0.01119 0.00000 -0.02579 -0.02646 -1.07366 Item Value Threshold Converged? Maximum Force 0.133215 0.000450 NO RMS Force 0.021324 0.000300 NO Maximum Displacement 1.059359 0.001800 NO RMS Displacement 0.254557 0.001200 NO Predicted change in Energy=-8.444900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073531 -0.036695 -0.163454 2 6 0 -0.001079 -0.071176 1.357605 3 6 0 1.229759 -0.047465 2.195141 4 6 0 1.118207 -0.085410 3.611513 5 6 0 2.274375 -0.062838 4.414566 6 6 0 3.569140 0.002433 3.819664 7 6 0 3.663982 0.024846 2.399075 8 6 0 2.514404 0.005341 1.591105 9 1 0 2.610944 0.028897 0.507984 10 1 0 4.645140 0.063621 1.930057 11 6 0 4.914015 0.018224 4.597283 12 6 0 4.900816 0.057538 6.152180 13 6 0 6.353761 -0.023158 6.659223 14 1 0 6.365691 -0.012014 7.750425 15 1 0 6.820425 -0.945085 6.306431 16 1 0 6.922175 0.831158 6.286388 17 6 0 4.315815 1.386156 6.707236 18 1 0 4.355566 1.370193 7.798195 19 1 0 4.918840 2.220327 6.342479 20 1 0 3.292431 1.556870 6.406196 21 1 0 4.338344 -0.803227 6.522011 22 1 0 5.421201 -0.891045 4.265338 23 1 0 5.492438 0.892806 4.289938 24 1 0 2.160453 -0.114214 5.486506 25 1 0 0.135747 -0.137201 4.077268 26 1 0 -0.972914 -0.114398 1.847602 27 1 0 -0.932490 -0.061793 -0.583298 28 1 0 0.576893 0.878293 -0.483559 29 1 0 0.636871 -0.901366 -0.521239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523279 0.000000 3 C 2.626776 1.488957 0.000000 4 C 3.917155 2.516566 1.421265 0.000000 5 C 5.079632 3.810875 2.453019 1.407881 0.000000 6 C 5.299627 4.337467 2.848556 2.461325 1.426389 7 C 4.411540 3.811372 2.443821 2.821903 2.449673 8 C 3.006344 2.527456 1.420550 2.457570 2.834465 9 H 2.625566 2.748551 2.181743 3.445754 3.922126 10 H 5.029161 4.683292 3.427454 3.910085 3.436467 11 C 6.789545 5.887416 4.398675 3.923091 2.647198 12 C 7.949767 6.858068 5.398689 4.558898 3.151506 13 C 9.273100 8.276077 6.795882 6.058336 4.656334 14 H 10.110458 9.022605 7.565727 6.683716 5.279148 15 H 9.391761 8.472751 6.997426 6.365290 5.002408 16 H 9.447622 8.546260 7.064975 6.456090 5.089695 17 C 8.199260 7.026944 5.651372 4.687612 3.394613 18 H 9.148935 7.908167 6.570741 5.488859 4.223018 19 H 8.420115 7.369230 5.996049 5.217222 3.990349 20 H 7.487394 6.243878 4.955955 3.903150 2.761609 21 H 7.966909 6.785100 5.381104 4.399493 3.041294 22 H 6.995834 6.207111 4.750319 4.426319 3.257408 23 H 7.075395 6.301314 4.841767 4.533328 3.359273 24 H 6.023563 4.660676 3.421071 2.145391 1.079201 25 H 4.242369 2.723902 2.178833 1.088502 2.166340 26 H 2.268355 1.089233 2.230926 2.735874 4.139667 27 H 1.090402 2.152839 3.520689 4.669299 5.938234 28 H 1.092264 2.150681 2.908384 4.241623 5.268662 29 H 1.092254 2.150872 2.908502 4.239942 5.267515 6 7 8 9 10 6 C 0.000000 7 C 1.423928 0.000000 8 C 2.465553 1.405249 0.000000 9 H 3.447617 2.164516 1.087670 0.000000 10 H 2.175347 1.088188 2.158315 2.482227 0.000000 11 C 1.553586 2.528784 3.846480 4.693252 2.681129 12 C 2.686452 3.951788 5.147921 6.091082 4.229862 13 C 3.977167 5.038459 6.358246 7.200633 5.029108 14 H 4.824083 5.994792 7.264291 8.157986 6.069819 15 H 4.201506 5.115792 6.455960 7.231207 4.990191 16 H 4.244332 5.135870 6.492773 7.253984 4.975100 17 C 3.287899 4.564899 5.597010 6.571108 4.967796 18 H 4.279946 5.607026 6.616696 7.615114 6.018806 19 H 3.620129 4.684575 5.767411 6.646057 4.918919 20 H 3.030345 4.306062 5.118366 6.130907 4.908710 21 H 2.922916 4.258999 5.319245 6.312278 4.683118 22 H 2.104057 2.722060 4.050247 4.781375 2.639545 23 H 2.170943 2.769831 4.115820 4.832444 2.640928 24 H 2.185490 3.436884 3.913275 5.000910 4.342077 25 H 3.445874 3.910375 3.443738 4.346719 4.998547 26 H 4.953073 4.671650 3.498787 3.828726 5.621479 27 H 6.297211 5.479928 4.075980 3.708779 6.119039 28 H 5.313983 4.309069 2.969887 2.417022 4.799987 29 H 5.315872 4.306913 2.968037 2.412809 4.796485 11 12 13 14 15 11 C 0.000000 12 C 1.555450 0.000000 13 C 2.515189 1.540990 0.000000 14 H 3.471394 2.169120 1.091324 0.000000 15 H 2.735608 2.171162 1.091873 1.778349 0.000000 16 H 2.747115 2.168499 1.091767 1.778768 1.779268 17 C 2.584759 1.554200 2.478244 2.691675 3.445055 18 H 3.519307 2.174793 2.689138 2.439954 3.696133 19 H 2.809802 2.171220 2.681893 3.009823 3.692853 20 H 2.875610 2.213464 3.454309 3.703144 4.326255 21 H 2.170428 1.092733 2.165465 2.499030 2.495461 22 H 1.092792 2.175036 2.711748 3.716260 2.475239 23 H 1.092669 2.125002 2.682234 3.681880 3.034409 24 H 2.896612 2.825281 4.355156 4.777007 4.803953 25 H 4.808993 5.200872 6.733735 7.233253 7.092726 26 H 6.498790 7.284206 8.765853 9.418541 9.017057 27 H 7.811942 8.911137 10.273511 11.077763 10.409431 28 H 6.735378 7.962600 9.230610 10.104520 9.402679 29 H 6.733415 7.977170 9.220255 10.101026 9.211695 16 17 18 19 20 16 H 0.000000 17 C 2.697823 0.000000 18 H 3.027144 1.091800 0.000000 19 H 2.438501 1.092029 1.777390 0.000000 20 H 3.703519 1.080317 1.761468 1.757681 0.000000 21 H 3.066417 2.197319 2.520455 3.084005 2.584068 22 H 3.050172 3.517156 4.327800 3.774588 3.886801 23 H 2.456372 2.733343 3.718635 2.510827 3.124029 24 H 4.920115 2.896011 3.516517 3.713687 2.218046 25 H 7.202328 5.168202 5.824466 5.793712 4.272989 26 H 9.106554 7.337462 8.124424 7.769660 6.462745 27 H 10.473094 9.099074 10.013168 9.349466 8.326046 28 H 9.278848 8.120653 9.116348 8.200510 7.436622 29 H 9.426052 8.427231 9.391573 8.671265 7.815642 21 22 23 24 25 21 H 0.000000 22 H 2.504569 0.000000 23 H 3.031602 1.785442 0.000000 24 H 2.508031 3.567520 3.680759 0.000000 25 H 4.907359 5.342254 5.458963 2.466965 0.000000 26 H 7.108730 6.879923 6.984284 4.802042 2.490192 27 H 8.877884 8.035317 8.120306 6.812603 4.782017 28 H 8.127364 7.010700 6.851939 6.255751 4.693291 29 H 7.957254 6.767661 7.067036 6.247712 4.688425 26 27 28 29 26 H 0.000000 27 H 2.431805 0.000000 28 H 2.970126 1.780995 0.000000 29 H 2.970208 1.780906 1.781067 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.818431 0.361767 0.189576 2 6 0 -3.737380 -0.677288 -0.078884 3 6 0 -2.294082 -0.311416 -0.083253 4 6 0 -1.315753 -1.309283 -0.342342 5 6 0 0.052162 -0.976271 -0.348604 6 6 0 0.473726 0.361963 -0.091705 7 6 0 -0.519780 1.352634 0.151380 8 6 0 -1.886793 1.027226 0.161928 9 1 0 -2.627794 1.799525 0.355571 10 1 0 -0.214522 2.380275 0.338260 11 6 0 1.947736 0.852768 -0.085787 12 6 0 3.099219 -0.174424 -0.281716 13 6 0 4.437805 0.587972 -0.321613 14 1 0 5.259002 -0.114534 -0.473630 15 1 0 4.430186 1.310830 -1.139907 16 1 0 4.589073 1.116616 0.621578 17 6 0 3.203108 -1.181470 0.897523 18 1 0 4.040997 -1.858836 0.721047 19 1 0 3.382194 -0.629161 1.822407 20 1 0 2.308853 -1.773076 1.029413 21 1 0 2.949278 -0.695675 -1.230337 22 1 0 1.983334 1.590154 -0.891510 23 1 0 2.155637 1.343033 0.868333 24 1 0 0.771620 -1.749782 -0.569367 25 1 0 -1.625084 -2.333696 -0.541662 26 1 0 -4.021083 -1.710938 -0.272555 27 1 0 -5.801319 -0.108506 0.147739 28 1 0 -4.667513 0.798140 1.179446 29 1 0 -4.762082 1.150567 -0.563842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9293832 0.3737073 0.3443978 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 650.2529779258 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003396 -0.006428 -0.003712 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.245601672 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015232964 -0.001151188 0.027291251 2 6 0.065638462 0.002032764 0.011986241 3 6 -0.060909644 -0.001008964 -0.036295641 4 6 0.018405344 -0.000234656 0.018430058 5 6 -0.010337402 -0.002013092 -0.018092428 6 6 0.008310245 0.002824279 0.007328244 7 6 -0.022051337 0.000601922 -0.014084387 8 6 0.027632069 0.000423987 0.011970116 9 1 0.000991080 -0.000005864 0.002811164 10 1 -0.001500848 0.000028980 0.001074617 11 6 -0.027235251 -0.000015877 0.010065741 12 6 0.000879510 0.014093117 -0.003597040 13 6 -0.008571373 -0.008800363 -0.005462415 14 1 0.002310662 -0.000146984 0.001293102 15 1 0.005003462 -0.001380675 0.001428745 16 1 0.003431905 0.001209568 0.000540941 17 6 0.005071405 -0.013615759 -0.004120101 18 1 -0.000284123 0.002126416 0.001309373 19 1 0.000812576 0.003368848 0.001005630 20 1 -0.009689709 0.002994091 -0.001574917 21 1 -0.002247677 -0.001652884 0.003070598 22 1 0.007229465 -0.000516068 -0.002543004 23 1 0.002332359 -0.000201782 -0.009986122 24 1 0.001433352 0.000477547 0.002893876 25 1 0.001659227 0.000178956 -0.000634347 26 1 0.001499050 0.000023232 0.001434342 27 1 0.000571622 0.000072970 -0.002446936 28 1 0.002376703 0.001527515 -0.002528028 29 1 0.002471832 -0.001240037 -0.002568674 ------------------------------------------------------------------- Cartesian Forces: Max 0.065638462 RMS 0.013212448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.066065014 RMS 0.007517841 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.75D-02 DEPred=-8.44D-02 R= 4.44D-01 Trust test= 4.44D-01 RLast= 3.89D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00300 0.01149 0.01306 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01790 0.03389 0.04031 0.04479 0.04899 Eigenvalues --- 0.05313 0.05391 0.05646 0.05664 0.05773 Eigenvalues --- 0.07193 0.07232 0.10203 0.13686 0.15566 Eigenvalues --- 0.15928 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16200 0.17001 Eigenvalues --- 0.21621 0.22000 0.22943 0.23870 0.24305 Eigenvalues --- 0.24721 0.25495 0.27997 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.34425 0.34737 0.34813 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 0.38303 Eigenvalues --- 0.38506 0.40682 0.41744 0.41790 0.41790 Eigenvalues --- 0.75782 RFO step: Lambda=-9.26911739D-02 EMin= 2.36823960D-03 Quartic linear search produced a step of 0.91130. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.18559954 RMS(Int)= 0.01170796 Iteration 2 RMS(Cart)= 0.02389971 RMS(Int)= 0.00096162 Iteration 3 RMS(Cart)= 0.00018878 RMS(Int)= 0.00095665 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00095665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87858 -0.02022 -0.02880 -0.05154 -0.08034 2.79824 R2 2.06056 0.00041 0.00069 0.00072 0.00141 2.06198 R3 2.06408 0.00311 0.00390 0.00633 0.01023 2.07431 R4 2.06406 0.00310 0.00388 0.00630 0.01018 2.07424 R5 2.81372 -0.06607 -0.08790 -0.17188 -0.25978 2.55394 R6 2.05835 -0.00069 -0.00132 -0.00111 -0.00243 2.05592 R7 2.68580 0.00387 -0.00557 0.01457 0.00886 2.69467 R8 2.68445 0.00506 -0.00680 0.01856 0.01162 2.69607 R9 2.66051 -0.02592 -0.02862 -0.04264 -0.07125 2.58925 R10 2.05697 -0.00178 -0.00258 -0.00338 -0.00596 2.05101 R11 2.69548 -0.01211 0.00325 -0.03333 -0.02992 2.66556 R12 2.03939 0.00270 -0.01860 0.02013 0.00153 2.04092 R13 2.69083 -0.00237 -0.00098 -0.00592 -0.00679 2.68404 R14 2.93585 -0.02246 0.02340 -0.08815 -0.06476 2.87109 R15 2.65554 -0.02793 -0.03315 -0.04401 -0.07716 2.57837 R16 2.05638 -0.00182 -0.00312 -0.00313 -0.00625 2.05013 R17 2.05540 -0.00271 -0.00401 -0.00510 -0.00911 2.04628 R18 2.93937 -0.00612 0.02661 -0.03532 -0.00871 2.93066 R19 2.06508 0.00456 0.00481 0.00986 0.01467 2.07975 R20 2.06485 0.00388 0.00460 0.00807 0.01266 2.07751 R21 2.91205 0.00180 0.00171 0.00508 0.00678 2.91883 R22 2.93701 -0.00405 0.02445 -0.02717 -0.00272 2.93430 R23 2.06497 0.00350 0.00471 0.00689 0.01160 2.07657 R24 2.06230 0.00132 0.00228 0.00226 0.00454 2.06684 R25 2.06334 0.00284 0.00323 0.00600 0.00922 2.07257 R26 2.06314 0.00255 0.00304 0.00528 0.00832 2.07146 R27 2.06320 0.00127 0.00310 0.00156 0.00466 2.06787 R28 2.06364 0.00269 0.00349 0.00538 0.00887 2.07251 R29 2.04150 0.01009 -0.01668 0.04003 0.02336 2.06486 A1 1.91640 0.00339 0.00525 0.01814 0.02324 1.93964 A2 1.91152 0.00136 0.00081 0.00559 0.00632 1.91784 A3 1.91180 0.00133 0.00106 0.00540 0.00638 1.91818 A4 1.90882 -0.00171 -0.00165 -0.00612 -0.00793 1.90088 A5 1.90869 -0.00170 -0.00177 -0.00606 -0.00799 1.90071 A6 1.90654 -0.00272 -0.00373 -0.01718 -0.02090 1.88564 A7 2.11862 0.01625 0.02207 0.05684 0.07892 2.19754 A8 2.08725 -0.00611 -0.00651 -0.01919 -0.02570 2.06155 A9 2.07732 -0.01014 -0.01556 -0.03766 -0.05322 2.02410 A10 2.08893 -0.00543 -0.00498 -0.01889 -0.02378 2.06515 A11 2.10478 0.00736 0.00947 0.02134 0.03090 2.13568 A12 2.08946 -0.00193 -0.00450 -0.00249 -0.00727 2.08219 A13 2.09850 -0.00013 0.00374 -0.00104 0.00259 2.10109 A14 2.09269 0.00021 -0.00155 0.00115 -0.00037 2.09232 A15 2.09198 -0.00007 -0.00220 -0.00014 -0.00231 2.08967 A16 2.10397 -0.00040 0.00873 -0.00714 0.00154 2.10551 A17 2.07044 0.00199 -0.02183 0.01550 -0.00671 2.06372 A18 2.10861 -0.00158 0.01296 -0.00870 0.00391 2.11252 A19 2.06834 0.00451 -0.02374 0.02480 0.00078 2.06912 A20 2.18644 -0.00848 0.08388 -0.07045 0.01250 2.19895 A21 2.02811 0.00397 -0.06040 0.04481 -0.01623 2.01188 A22 2.11637 0.00024 0.02003 -0.00851 0.01160 2.12797 A23 2.08359 -0.00045 -0.00985 0.00254 -0.00738 2.07621 A24 2.08321 0.00021 -0.01020 0.00593 -0.00436 2.07884 A25 2.08959 -0.00228 -0.00438 -0.00598 -0.01049 2.07909 A26 2.09961 0.00241 0.00475 0.00888 0.01369 2.11330 A27 2.09399 -0.00013 -0.00037 -0.00290 -0.00321 2.09078 A28 2.08664 -0.00594 0.16039 -0.07548 0.08329 2.16993 A29 1.81447 0.00345 -0.08763 0.03113 -0.05857 1.75591 A30 1.90244 -0.00311 -0.00747 0.00804 -0.00206 1.90038 A31 1.90564 0.00111 -0.00455 0.02133 0.01956 1.92520 A32 1.83946 0.00852 -0.06486 0.07369 0.00561 1.84506 A33 1.91225 -0.00465 0.00147 -0.06620 -0.06739 1.84486 A34 1.89610 -0.00295 -0.01325 -0.01920 -0.03172 1.86438 A35 1.96255 -0.00251 0.04731 -0.01489 0.03120 1.99375 A36 1.89947 0.00250 -0.01018 0.01996 0.00687 1.90633 A37 1.85683 0.00808 -0.04903 0.04630 -0.00158 1.85526 A38 1.90998 -0.00269 -0.00060 -0.03837 -0.03888 1.87110 A39 1.93774 -0.00248 0.02471 0.00433 0.02779 1.96553 A40 1.91641 0.00161 0.00526 0.00629 0.01139 1.92780 A41 1.91865 0.00574 0.00730 0.02838 0.03534 1.95399 A42 1.91511 0.00233 0.00408 0.01071 0.01457 1.92967 A43 1.90395 -0.00364 -0.00609 -0.01668 -0.02305 1.88090 A44 1.90474 -0.00255 -0.00537 -0.01375 -0.01916 1.88559 A45 1.90483 -0.00362 -0.00529 -0.01555 -0.02122 1.88361 A46 1.90779 0.00196 -0.00259 0.00895 0.00573 1.91352 A47 1.90272 0.00229 -0.00721 0.00945 0.00197 1.90469 A48 1.97374 0.00182 0.05751 0.00323 0.05994 2.03368 A49 1.90162 -0.00257 -0.00821 -0.02092 -0.02914 1.87249 A50 1.89151 -0.00201 -0.01743 -0.00031 -0.01878 1.87273 A51 1.88527 -0.00173 -0.02311 -0.00175 -0.02529 1.85998 D1 3.14144 -0.00002 -0.00014 -0.00048 -0.00062 3.14082 D2 0.00016 0.00001 0.00015 0.00041 0.00057 0.00073 D3 -1.04548 0.00082 0.00157 0.00669 0.00831 -1.03716 D4 2.09643 0.00086 0.00185 0.00758 0.00950 2.10593 D5 1.04516 -0.00086 -0.00185 -0.00762 -0.00954 1.03562 D6 -2.09611 -0.00083 -0.00157 -0.00673 -0.00835 -2.10447 D7 -3.13801 0.00007 0.00326 0.00573 0.00901 -3.12900 D8 -0.00247 0.00004 -0.00225 -0.00255 -0.00483 -0.00729 D9 0.00327 0.00004 0.00298 0.00484 0.00785 0.01112 D10 3.13882 0.00001 -0.00253 -0.00344 -0.00599 3.13283 D11 -3.14103 0.00008 0.00052 0.00093 0.00154 -3.13949 D12 0.00599 -0.00007 0.00546 0.00581 0.01161 0.01760 D13 0.00656 0.00007 0.00598 0.00905 0.01480 0.02136 D14 -3.12961 -0.00008 0.01092 0.01394 0.02488 -3.10473 D15 -3.13983 -0.00001 0.00161 0.00207 0.00373 -3.13610 D16 -0.00012 0.00002 -0.00011 0.00005 0.00027 0.00015 D17 -0.00429 -0.00005 -0.00391 -0.00627 -0.01029 -0.01458 D18 3.13543 -0.00002 -0.00562 -0.00829 -0.01376 3.12167 D19 0.00343 -0.00003 0.00313 0.00427 0.00782 0.01125 D20 -3.11882 -0.00024 0.02075 0.02422 0.04537 -3.07345 D21 3.13960 0.00012 -0.00181 -0.00062 -0.00223 3.13737 D22 0.01735 -0.00009 0.01581 0.01934 0.03531 0.05267 D23 -0.01535 -0.00005 -0.01399 -0.02013 -0.03389 -0.04924 D24 -3.13005 0.00020 0.01052 0.01786 0.02988 -3.10017 D25 3.10647 0.00020 -0.03200 -0.04025 -0.07261 3.03386 D26 -0.00823 0.00044 -0.00750 -0.00226 -0.00884 -0.01707 D27 0.01775 0.00008 0.01617 0.02304 0.03893 0.05668 D28 -3.13009 0.00011 0.01048 0.01585 0.02585 -3.10424 D29 3.13487 -0.00033 -0.00612 -0.01329 -0.01770 3.11718 D30 -0.01296 -0.00030 -0.01181 -0.02048 -0.03078 -0.04374 D31 -0.07218 0.00038 -0.06578 -0.09828 -0.16057 -0.23275 D32 2.05752 0.00084 -0.03361 -0.09336 -0.13064 1.92688 D33 -2.18749 -0.00415 -0.08484 -0.14996 -0.23503 -2.42252 D34 3.09575 0.00060 -0.04178 -0.06084 -0.09885 2.99690 D35 -1.05774 0.00106 -0.00961 -0.05593 -0.06892 -1.12666 D36 0.98044 -0.00393 -0.06084 -0.11253 -0.17331 0.80712 D37 -0.00805 0.00003 -0.00733 -0.00974 -0.01664 -0.02469 D38 3.13542 0.00000 -0.00562 -0.00774 -0.01325 3.12217 D39 3.13979 0.00000 -0.00165 -0.00254 -0.00353 3.13626 D40 0.00007 -0.00003 0.00006 -0.00055 -0.00013 -0.00006 D41 3.08039 -0.00340 -0.05578 -0.12001 -0.17406 2.90632 D42 -1.15231 0.00319 -0.09579 -0.08400 -0.17847 -1.33078 D43 1.00206 0.00011 -0.04113 -0.07424 -0.11403 0.88803 D44 0.99639 -0.00475 -0.04630 -0.12602 -0.17331 0.82308 D45 3.04688 0.00184 -0.08632 -0.09002 -0.17771 2.86916 D46 -1.08194 -0.00124 -0.03166 -0.08025 -0.11328 -1.19522 D47 -1.05639 -0.00444 -0.00838 -0.09877 -0.10710 -1.16349 D48 0.99410 0.00215 -0.04839 -0.06277 -0.11151 0.88259 D49 -3.13472 -0.00093 0.00627 -0.05300 -0.04707 3.10140 D50 -3.12693 -0.00018 0.01336 0.00004 0.01338 -3.11356 D51 -1.03222 -0.00007 0.01365 0.00115 0.01481 -1.01741 D52 1.06276 0.00051 0.01418 0.00639 0.02070 1.08347 D53 1.03954 -0.00020 -0.00698 0.00175 -0.00540 1.03414 D54 3.13425 -0.00009 -0.00669 0.00287 -0.00396 3.13030 D55 -1.05395 0.00049 -0.00615 0.00810 0.00193 -1.05202 D56 -1.05522 -0.00045 -0.00731 -0.00929 -0.01659 -1.07181 D57 1.03949 -0.00034 -0.00702 -0.00818 -0.01516 1.02434 D58 3.13448 0.00025 -0.00649 -0.00294 -0.00927 3.12521 D59 -3.11514 0.00004 0.02411 0.00818 0.03340 -3.08174 D60 -1.03819 -0.00057 0.00821 -0.00631 0.00264 -1.03555 D61 1.05919 0.00001 0.01093 0.00012 0.01176 1.07096 D62 -1.04149 0.00014 0.00520 0.00570 0.01107 -1.03042 D63 1.03546 -0.00047 -0.01070 -0.00879 -0.01968 1.01578 D64 3.13285 0.00011 -0.00797 -0.00236 -0.01057 3.12228 D65 1.03519 0.00040 -0.01094 -0.01022 -0.02168 1.01351 D66 3.11214 -0.00021 -0.02684 -0.02471 -0.05243 3.05971 D67 -1.07366 0.00037 -0.02411 -0.01828 -0.04331 -1.11697 Item Value Threshold Converged? Maximum Force 0.066065 0.000450 NO RMS Force 0.007518 0.000300 NO Maximum Displacement 0.812403 0.001800 NO RMS Displacement 0.192988 0.001200 NO Predicted change in Energy=-1.273957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108599 -0.050898 -0.131396 2 6 0 0.135682 -0.170523 1.344282 3 6 0 1.236902 -0.103582 2.124888 4 6 0 1.077814 -0.255917 3.533729 5 6 0 2.165364 -0.192929 4.364781 6 6 0 3.455881 0.036599 3.843678 7 6 0 3.610924 0.140051 2.435627 8 6 0 2.544058 0.088965 1.586616 9 1 0 2.700130 0.189491 0.519801 10 1 0 4.605358 0.281467 2.025663 11 6 0 4.747086 0.078955 4.643255 12 6 0 4.815388 0.168362 6.190006 13 6 0 6.270375 -0.157999 6.592783 14 1 0 6.379056 -0.139478 7.680938 15 1 0 6.580191 -1.150000 6.242328 16 1 0 6.961695 0.580212 6.170040 17 6 0 4.511411 1.580030 6.760850 18 1 0 4.639627 1.572689 7.847556 19 1 0 5.234452 2.296309 6.352239 20 1 0 3.518675 1.986776 6.553541 21 1 0 4.174830 -0.610747 6.626115 22 1 0 5.233092 -0.843968 4.292208 23 1 0 5.370135 0.904022 4.269507 24 1 0 2.014783 -0.376543 5.418362 25 1 0 0.092034 -0.437165 3.950106 26 1 0 -0.807384 -0.328185 1.863319 27 1 0 -0.908920 -0.141673 -0.514833 28 1 0 0.517680 0.921496 -0.434709 29 1 0 0.729562 -0.836201 -0.581420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480767 0.000000 3 C 2.523224 1.351485 0.000000 4 C 3.796651 2.385075 1.425956 0.000000 5 C 4.946318 3.639165 2.426344 1.370175 0.000000 6 C 5.197420 4.160962 2.810295 2.415954 1.410555 7 C 4.346533 3.655789 2.406635 2.789133 2.433548 8 C 2.983721 2.434407 1.426698 2.461720 2.817991 9 H 2.682886 2.717678 2.191627 3.451675 3.900780 10 H 4.998421 4.543851 3.391844 3.873837 3.413224 11 C 6.658056 5.675430 4.323989 3.847953 2.610892 12 C 7.884292 6.745038 5.422610 4.604919 3.237994 13 C 9.121049 8.073498 6.730594 6.027444 4.670795 14 H 10.017936 8.895723 7.570517 6.731720 5.362365 15 H 9.149530 8.153646 6.826350 6.197745 4.892021 16 H 9.331201 8.393211 7.043016 6.501484 5.182808 17 C 8.339529 7.179878 5.920228 5.057133 3.793214 18 H 9.318258 8.100425 6.865665 5.885525 4.622673 19 H 8.591930 7.560578 6.293677 5.633426 4.423301 20 H 7.776189 6.575330 5.402690 4.484054 3.372423 21 H 7.906429 6.663804 5.399045 4.390930 3.053876 22 H 6.815986 5.926836 4.605973 4.264672 3.136890 23 H 6.925575 6.091887 4.764271 4.506756 3.388649 24 H 5.877023 4.491280 3.395081 2.108151 1.080010 25 H 4.099773 2.619794 2.180235 1.085349 2.128451 26 H 2.212420 1.087947 2.073155 2.519815 3.887523 27 H 1.091150 2.132682 3.402077 4.511210 5.767536 28 H 1.097678 2.122084 2.849492 4.177147 5.195374 29 H 1.097642 2.122298 2.849250 4.170427 5.190398 6 7 8 9 10 6 C 0.000000 7 C 1.420334 0.000000 8 C 2.434850 1.364416 0.000000 9 H 3.412139 2.121880 1.082847 0.000000 10 H 2.164819 1.084882 2.116312 2.430220 0.000000 11 C 1.519318 2.483590 3.767820 4.604901 2.629237 12 C 2.714935 3.942955 5.133852 6.051940 4.171170 13 C 3.939139 4.944033 6.245649 7.053262 4.880983 14 H 4.827061 5.937506 7.204176 8.057580 5.941829 15 H 4.113740 4.997175 6.284987 7.042473 4.871276 16 H 4.242429 5.036591 6.384717 7.087932 4.776759 17 C 3.464998 4.646716 5.732927 6.645677 4.910916 18 H 4.448804 5.692069 6.766994 7.705249 5.963461 19 H 3.816081 4.756589 5.900995 6.699163 4.814001 20 H 3.339234 4.513991 5.405729 6.348721 4.958895 21 H 2.945828 4.294401 5.342805 6.332629 4.705907 22 H 2.033484 2.654547 3.927021 4.659934 2.607275 23 H 2.144323 2.653600 3.981072 4.658301 2.450978 24 H 2.174184 3.422169 3.896037 4.978553 4.319081 25 H 3.398712 3.874198 3.446059 4.354521 4.958831 26 H 4.714904 4.479757 3.388620 3.791527 5.449386 27 H 6.170891 5.404958 4.048746 3.769003 6.086085 28 H 5.265042 4.291578 2.980784 2.491989 4.813749 29 H 5.270303 4.284610 2.974678 2.479490 4.802901 11 12 13 14 15 11 C 0.000000 12 C 1.550838 0.000000 13 C 2.485401 1.544580 0.000000 14 H 3.455222 2.182361 1.093726 0.000000 15 H 2.725370 2.203486 1.096754 1.769522 0.000000 16 H 2.736206 2.185555 1.096172 1.772071 1.773247 17 C 2.606335 1.552762 2.478497 2.700253 3.464359 18 H 3.536995 2.179564 2.688694 2.446404 3.708852 19 H 2.841621 2.174877 2.674814 3.001436 3.701370 20 H 2.966137 2.262797 3.489047 3.738149 4.394212 21 H 2.175983 1.098871 2.144155 2.488646 2.494764 22 H 1.100556 2.191102 2.615177 3.645961 2.389833 23 H 1.099370 2.130084 2.708493 3.707381 3.094393 24 H 2.876412 2.955629 4.420078 4.921618 4.703202 25 H 4.734590 5.262498 6.725590 7.316718 6.917991 26 H 6.224624 7.112126 8.514192 9.247984 8.627130 27 H 7.657999 8.821490 10.102512 10.967463 10.137196 28 H 6.662092 7.932487 9.145734 10.067032 9.253539 29 H 6.653963 7.972160 9.090091 10.033382 8.993991 16 17 18 19 20 16 H 0.000000 17 C 2.711565 0.000000 18 H 3.031677 1.094268 0.000000 19 H 2.441629 1.096725 1.764487 0.000000 20 H 3.738967 1.092677 1.761384 1.755056 0.000000 21 H 3.064801 2.220573 2.544670 3.106249 2.680099 22 H 2.922774 3.534230 4.339692 3.755671 4.008237 23 H 2.499988 2.720512 3.712572 2.508913 3.133221 24 H 5.094343 3.444358 4.073119 4.287485 3.022515 25 H 7.290775 5.612508 6.317454 6.299728 4.939153 26 H 8.929256 7.477745 8.312301 7.971332 6.787637 27 H 10.351580 9.234707 10.181108 9.531077 8.607892 28 H 9.233878 8.255885 9.274180 8.378586 7.679612 29 H 9.296661 8.605201 9.598906 8.842074 8.164314 21 22 23 24 25 21 H 0.000000 22 H 2.573215 0.000000 23 H 3.045798 1.753501 0.000000 24 H 2.485824 3.441544 3.770690 0.000000 25 H 4.884709 5.168462 5.455195 2.420003 0.000000 26 H 6.898299 6.530918 6.743131 4.539306 2.274975 27 H 8.778251 7.831039 7.963035 6.618610 4.585292 28 H 8.098010 6.906209 6.758423 6.179374 4.610178 29 H 7.991825 6.635819 6.935040 6.153085 4.593517 26 27 28 29 26 H 0.000000 27 H 2.387614 0.000000 28 H 2.932308 1.780993 0.000000 29 H 2.932070 1.780851 1.776490 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.761937 0.337388 0.217031 2 6 0 -3.646145 -0.592214 -0.071962 3 6 0 -2.332062 -0.276482 -0.075431 4 6 0 -1.391176 -1.299944 -0.392617 5 6 0 -0.048529 -1.027003 -0.406099 6 6 0 0.425651 0.264288 -0.094033 7 6 0 -0.520974 1.288580 0.174440 8 6 0 -1.862609 1.041851 0.202202 9 1 0 -2.552796 1.845014 0.428318 10 1 0 -0.164563 2.292277 0.380674 11 6 0 1.876932 0.713068 -0.120603 12 6 0 3.088829 -0.250524 -0.209462 13 6 0 4.322341 0.613167 -0.553286 14 1 0 5.211420 -0.015045 -0.658752 15 1 0 4.188437 1.163973 -1.492197 16 1 0 4.514875 1.343109 0.241514 17 6 0 3.423434 -0.978123 1.120843 18 1 0 4.322316 -1.588345 0.990222 19 1 0 3.645761 -0.231504 1.892812 20 1 0 2.646283 -1.627908 1.530428 21 1 0 2.936597 -0.947234 -1.045486 22 1 0 1.863529 1.390843 -0.987588 23 1 0 2.067896 1.351852 0.753527 24 1 0 0.629094 -1.809946 -0.713098 25 1 0 -1.740083 -2.297715 -0.638991 26 1 0 -3.888206 -1.626750 -0.305998 27 1 0 -5.724882 -0.171702 0.152435 28 1 0 -4.647636 0.755812 1.225373 29 1 0 -4.750583 1.168954 -0.499339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9448004 0.3735246 0.3500395 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.0434848882 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 0.028832 -0.004950 -0.002767 Ang= 3.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.254578886 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005866673 -0.000667755 0.000498548 2 6 -0.022959407 -0.001406361 -0.015716677 3 6 0.012110267 0.000914709 0.009834184 4 6 0.002308866 -0.000557235 0.004289668 5 6 0.001717048 -0.003337408 0.007572095 6 6 0.009609884 0.002606490 0.006544704 7 6 0.003924003 0.004539942 -0.004866635 8 6 0.006237495 0.000164793 0.002262354 9 1 -0.001372443 -0.000079978 -0.001325745 10 1 0.001506145 0.000312487 0.001050922 11 6 -0.008261585 0.003888096 0.003139666 12 6 0.003787452 0.001588010 -0.001772024 13 6 -0.001528328 -0.005217183 -0.001014469 14 1 0.000373628 0.000351612 0.000129006 15 1 -0.000048961 0.000154047 0.000420683 16 1 0.000606992 0.000002832 0.000384063 17 6 -0.001431138 -0.004684510 -0.004103701 18 1 -0.000279038 -0.000280428 -0.000045690 19 1 0.000534269 0.000075006 0.000375760 20 1 -0.004017782 -0.003776147 -0.002388373 21 1 -0.002993864 0.003898800 0.001745575 22 1 0.006416812 -0.001010097 0.003486021 23 1 -0.000977048 -0.001667461 -0.006407282 24 1 0.002902266 0.003433327 0.004888502 25 1 -0.001253882 0.000204038 -0.001170823 26 1 -0.002804315 -0.000174110 -0.001765264 27 1 0.000925387 0.000234429 -0.001408402 28 1 0.000557753 -0.000620058 -0.002393949 29 1 0.000276197 0.001110112 -0.002242720 ------------------------------------------------------------------- Cartesian Forces: Max 0.022959407 RMS 0.004581584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037720371 RMS 0.005117446 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.98D-03 DEPred=-1.27D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 5.0454D-01 2.0719D+00 Trust test= 7.05D-01 RLast= 6.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.01143 0.01304 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01769 Eigenvalues --- 0.01777 0.02798 0.03777 0.04333 0.04870 Eigenvalues --- 0.04887 0.05234 0.05359 0.05517 0.05678 Eigenvalues --- 0.06971 0.07169 0.11053 0.14060 0.15266 Eigenvalues --- 0.15468 0.15980 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.16249 0.17006 Eigenvalues --- 0.19505 0.21995 0.22798 0.23570 0.23841 Eigenvalues --- 0.24892 0.26107 0.28453 0.28519 0.28519 Eigenvalues --- 0.28519 0.31744 0.34569 0.34700 0.34813 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 0.35093 0.38090 Eigenvalues --- 0.38318 0.40009 0.41740 0.41789 0.42804 Eigenvalues --- 0.61908 RFO step: Lambda=-1.12283015D-02 EMin= 2.23976447D-03 Quartic linear search produced a step of -0.29676. Iteration 1 RMS(Cart)= 0.19513191 RMS(Int)= 0.00999571 Iteration 2 RMS(Cart)= 0.02188067 RMS(Int)= 0.00047390 Iteration 3 RMS(Cart)= 0.00022772 RMS(Int)= 0.00046246 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00046246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79824 0.00560 0.02384 -0.00257 0.02127 2.81951 R2 2.06198 -0.00039 -0.00042 -0.00050 -0.00092 2.06105 R3 2.07431 0.00032 -0.00304 0.00219 -0.00085 2.07346 R4 2.07424 0.00028 -0.00302 0.00212 -0.00090 2.07334 R5 2.55394 0.03772 0.07709 0.03072 0.10782 2.66176 R6 2.05592 0.00162 0.00072 0.00257 0.00330 2.05922 R7 2.69467 0.00993 -0.00263 0.01961 0.01701 2.71167 R8 2.69607 0.01078 -0.00345 0.02229 0.01887 2.71494 R9 2.58925 0.00772 0.02115 0.00073 0.02187 2.61113 R10 2.05101 0.00066 0.00177 0.00031 0.00208 2.05309 R11 2.66556 0.00127 0.00888 -0.00898 -0.00013 2.66543 R12 2.04092 0.00378 -0.00045 0.01464 0.01418 2.05511 R13 2.68404 0.00547 0.00202 0.00602 0.00801 2.69205 R14 2.87109 -0.01001 0.01922 -0.05213 -0.03291 2.83818 R15 2.57837 0.00719 0.02290 0.00019 0.02309 2.60146 R16 2.05013 0.00102 0.00185 0.00108 0.00293 2.05306 R17 2.04628 0.00110 0.00270 0.00067 0.00337 2.04966 R18 2.93066 -0.00694 0.00259 -0.02861 -0.02602 2.90464 R19 2.07975 0.00257 -0.00435 0.00712 0.00277 2.08252 R20 2.07751 0.00037 -0.00376 0.00277 -0.00099 2.07652 R21 2.91883 0.00042 -0.00201 0.00239 0.00038 2.91921 R22 2.93430 -0.00913 0.00081 -0.03033 -0.02952 2.90477 R23 2.07657 -0.00033 -0.00344 0.00117 -0.00227 2.07430 R24 2.06684 0.00017 -0.00135 0.00080 -0.00055 2.06629 R25 2.07257 -0.00029 -0.00274 0.00110 -0.00164 2.07093 R26 2.07146 0.00024 -0.00247 0.00180 -0.00067 2.07079 R27 2.06787 -0.00008 -0.00138 0.00007 -0.00131 2.06656 R28 2.07251 0.00026 -0.00263 0.00183 -0.00080 2.07171 R29 2.06486 0.00270 -0.00693 0.01887 0.01194 2.07680 A1 1.93964 0.00152 -0.00690 0.01349 0.00660 1.94624 A2 1.91784 0.00244 -0.00188 0.01020 0.00832 1.92616 A3 1.91818 0.00245 -0.00189 0.01009 0.00819 1.92637 A4 1.90088 -0.00181 0.00235 -0.00738 -0.00502 1.89586 A5 1.90071 -0.00183 0.00237 -0.00749 -0.00511 1.89559 A6 1.88564 -0.00298 0.00620 -0.02017 -0.01398 1.87165 A7 2.19754 0.00591 -0.02342 0.03386 0.01044 2.20798 A8 2.06155 -0.00593 0.00763 -0.02461 -0.01698 2.04457 A9 2.02410 0.00002 0.01579 -0.00925 0.00654 2.03064 A10 2.06515 0.00261 0.00706 -0.00006 0.00697 2.07212 A11 2.13568 0.00460 -0.00917 0.01704 0.00785 2.14353 A12 2.08219 -0.00720 0.00216 -0.01698 -0.01475 2.06744 A13 2.10109 0.00364 -0.00077 0.00902 0.00828 2.10936 A14 2.09232 -0.00342 0.00011 -0.01008 -0.01000 2.08232 A15 2.08967 -0.00021 0.00068 0.00117 0.00182 2.09149 A16 2.10551 -0.00081 -0.00046 -0.00633 -0.00684 2.09867 A17 2.06372 0.00455 0.00199 0.02445 0.02644 2.09016 A18 2.11252 -0.00365 -0.00116 -0.01744 -0.01862 2.09390 A19 2.06912 0.00249 -0.00023 0.01506 0.01494 2.08406 A20 2.19895 -0.01341 -0.00371 -0.06318 -0.06671 2.13224 A21 2.01188 0.01100 0.00482 0.04709 0.05209 2.06397 A22 2.12797 -0.00214 -0.00344 -0.01083 -0.01429 2.11368 A23 2.07621 -0.00051 0.00219 -0.00099 0.00121 2.07743 A24 2.07884 0.00265 0.00130 0.01182 0.01314 2.09198 A25 2.07909 0.00407 0.00311 0.00985 0.01300 2.09209 A26 2.11330 -0.00363 -0.00406 -0.00869 -0.01277 2.10053 A27 2.09078 -0.00044 0.00095 -0.00115 -0.00021 2.09057 A28 2.16993 -0.02027 -0.02472 -0.09274 -0.11645 2.05347 A29 1.75591 0.01300 0.01738 0.06388 0.08081 1.83671 A30 1.90038 0.00066 0.00061 -0.00219 0.00049 1.90087 A31 1.92520 -0.00089 -0.00580 -0.00451 -0.00936 1.91583 A32 1.84506 0.01255 -0.00166 0.07855 0.07706 1.92213 A33 1.84486 -0.00405 0.02000 -0.04566 -0.02596 1.81891 A34 1.86438 0.00105 0.00941 0.01189 0.02200 1.88639 A35 1.99375 -0.00727 -0.00926 -0.03215 -0.04300 1.95074 A36 1.90633 0.00325 -0.00204 0.00953 0.00663 1.91296 A37 1.85526 0.00866 0.00047 0.06382 0.06490 1.92015 A38 1.87110 -0.00230 0.01154 -0.01928 -0.00718 1.86392 A39 1.96553 -0.00280 -0.00825 -0.02961 -0.03831 1.92722 A40 1.92780 0.00013 -0.00338 0.00144 -0.00190 1.92590 A41 1.95399 0.00008 -0.01049 0.01123 0.00083 1.95483 A42 1.92967 0.00082 -0.00432 0.00674 0.00248 1.93215 A43 1.88090 -0.00017 0.00684 -0.00678 0.00013 1.88103 A44 1.88559 -0.00065 0.00569 -0.00886 -0.00317 1.88242 A45 1.88361 -0.00026 0.00630 -0.00492 0.00148 1.88509 A46 1.91352 0.00107 -0.00170 0.00700 0.00523 1.91875 A47 1.90469 0.00178 -0.00059 0.01264 0.01212 1.91682 A48 2.03368 -0.00783 -0.01779 -0.03331 -0.05101 1.98267 A49 1.87249 -0.00022 0.00865 -0.00535 0.00320 1.87568 A50 1.87273 0.00262 0.00557 0.00720 0.01273 1.88546 A51 1.85998 0.00310 0.00751 0.01334 0.02106 1.88103 D1 3.14082 0.00004 0.00018 0.00129 0.00147 -3.14089 D2 0.00073 -0.00002 -0.00017 0.00046 0.00029 0.00102 D3 -1.03716 0.00039 -0.00247 0.00756 0.00508 -1.03208 D4 2.10593 0.00033 -0.00282 0.00673 0.00391 2.10984 D5 1.03562 -0.00028 0.00283 -0.00478 -0.00194 1.03368 D6 -2.10447 -0.00034 0.00248 -0.00561 -0.00312 -2.10759 D7 -3.12900 -0.00021 -0.00267 0.00087 -0.00184 -3.13084 D8 -0.00729 0.00011 0.00143 0.00080 0.00226 -0.00503 D9 0.01112 -0.00015 -0.00233 0.00167 -0.00069 0.01043 D10 3.13283 0.00017 0.00178 0.00160 0.00341 3.13624 D11 -3.13949 0.00024 -0.00046 0.00414 0.00356 -3.13593 D12 0.01760 -0.00047 -0.00345 -0.00351 -0.00706 0.01054 D13 0.02136 -0.00021 -0.00439 0.00382 -0.00061 0.02074 D14 -3.10473 -0.00091 -0.00738 -0.00383 -0.01124 -3.11597 D15 -3.13610 -0.00025 -0.00111 -0.00446 -0.00564 3.14144 D16 0.00015 -0.00011 -0.00008 -0.00170 -0.00185 -0.00170 D17 -0.01458 0.00018 0.00305 -0.00435 -0.00131 -0.01589 D18 3.12167 0.00032 0.00408 -0.00158 0.00248 3.12415 D19 0.01125 -0.00035 -0.00232 -0.00002 -0.00232 0.00893 D20 -3.07345 -0.00189 -0.01346 -0.01308 -0.02679 -3.10025 D21 3.13737 0.00032 0.00066 0.00751 0.00825 -3.13757 D22 0.05267 -0.00121 -0.01048 -0.00554 -0.01622 0.03644 D23 -0.04924 0.00073 0.01006 -0.00393 0.00621 -0.04303 D24 -3.10017 -0.00100 -0.00887 0.00776 -0.00106 -3.10123 D25 3.03386 0.00257 0.02155 0.01088 0.03221 3.06607 D26 -0.01707 0.00085 0.00262 0.02257 0.02495 0.00788 D27 0.05668 -0.00083 -0.01155 0.00315 -0.00853 0.04815 D28 -3.10424 -0.00038 -0.00767 0.00314 -0.00465 -3.10889 D29 3.11718 -0.00049 0.00525 -0.01284 -0.00757 3.10960 D30 -0.04374 -0.00005 0.00913 -0.01284 -0.00370 -0.04744 D31 -0.23275 0.00202 0.04765 -0.17624 -0.12719 -0.35995 D32 1.92688 -0.00072 0.03877 -0.18524 -0.14738 1.77950 D33 -2.42252 0.00070 0.06975 -0.20861 -0.13957 -2.56209 D34 2.99690 0.00069 0.02934 -0.16365 -0.13277 2.86413 D35 -1.12666 -0.00206 0.02045 -0.17265 -0.15295 -1.27961 D36 0.80712 -0.00064 0.05143 -0.19602 -0.14515 0.66198 D37 -0.02469 0.00047 0.00494 0.00146 0.00638 -0.01831 D38 3.12217 0.00034 0.00393 -0.00125 0.00265 3.12482 D39 3.13626 0.00005 0.00105 0.00160 0.00260 3.13886 D40 -0.00006 -0.00008 0.00004 -0.00110 -0.00113 -0.00119 D41 2.90632 -0.00057 0.05166 -0.17255 -0.11937 2.78696 D42 -1.33078 0.00667 0.05296 -0.10413 -0.05001 -1.38079 D43 0.88803 -0.00006 0.03384 -0.16107 -0.12630 0.76173 D44 0.82308 -0.00223 0.05143 -0.18609 -0.13469 0.68839 D45 2.86916 0.00502 0.05274 -0.11767 -0.06533 2.80383 D46 -1.19522 -0.00171 0.03362 -0.17460 -0.14162 -1.33684 D47 -1.16349 -0.00373 0.03178 -0.17227 -0.14101 -1.30450 D48 0.88259 0.00352 0.03309 -0.10385 -0.07165 0.81094 D49 3.10140 -0.00321 0.01397 -0.16078 -0.14794 2.95346 D50 -3.11356 -0.00229 -0.00397 -0.00799 -0.01120 -3.12476 D51 -1.01741 -0.00236 -0.00440 -0.00813 -0.01178 -1.02919 D52 1.08347 -0.00208 -0.00614 -0.00220 -0.00763 1.07584 D53 1.03414 0.00100 0.00160 -0.01127 -0.01004 1.02411 D54 3.13030 0.00092 0.00117 -0.01141 -0.01061 3.11968 D55 -1.05202 0.00120 -0.00057 -0.00548 -0.00646 -1.05848 D56 -1.07181 0.00086 0.00492 -0.00057 0.00400 -1.06781 D57 1.02434 0.00078 0.00450 -0.00071 0.00343 1.02777 D58 3.12521 0.00106 0.00275 0.00522 0.00758 3.13279 D59 -3.08174 -0.00321 -0.00991 -0.04306 -0.05222 -3.13396 D60 -1.03555 -0.00183 -0.00078 -0.03816 -0.03810 -1.07365 D61 1.07096 -0.00183 -0.00349 -0.03393 -0.03672 1.03424 D62 -1.03042 -0.00031 -0.00329 -0.00442 -0.00778 -1.03820 D63 1.01578 0.00107 0.00584 0.00048 0.00634 1.02211 D64 3.12228 0.00107 0.00314 0.00471 0.00771 3.12999 D65 1.01351 0.00074 0.00643 -0.00438 0.00133 1.01485 D66 3.05971 0.00211 0.01556 0.00052 0.01546 3.07517 D67 -1.11697 0.00211 0.01285 0.00475 0.01683 -1.10014 Item Value Threshold Converged? Maximum Force 0.037720 0.000450 NO RMS Force 0.005117 0.000300 NO Maximum Displacement 0.847439 0.001800 NO RMS Displacement 0.207662 0.001200 NO Predicted change in Energy=-9.597141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014433 0.004521 -0.050753 2 6 0 0.119721 -0.214657 1.418973 3 6 0 1.306022 -0.131462 2.173793 4 6 0 1.245482 -0.388866 3.584174 5 6 0 2.380989 -0.312993 4.367821 6 6 0 3.621008 0.031140 3.790415 7 6 0 3.702009 0.247773 2.384742 8 6 0 2.580407 0.182075 1.589245 9 1 0 2.664213 0.366067 0.523624 10 1 0 4.666086 0.482376 1.942190 11 6 0 4.890802 0.076678 4.591201 12 6 0 4.767457 0.216958 6.116877 13 6 0 6.090658 -0.265757 6.751281 14 1 0 6.036774 -0.197587 7.841257 15 1 0 6.314657 -1.306661 6.491837 16 1 0 6.929655 0.354797 6.416896 17 6 0 4.482405 1.668497 6.534707 18 1 0 4.408264 1.735334 7.623716 19 1 0 5.310213 2.315134 6.220906 20 1 0 3.556694 2.076272 6.105096 21 1 0 3.977250 -0.449882 6.485356 22 1 0 5.422416 -0.856574 4.344465 23 1 0 5.536918 0.869566 4.189543 24 1 0 2.322112 -0.549221 5.427736 25 1 0 0.293082 -0.650877 4.036562 26 1 0 -0.787032 -0.464686 1.969165 27 1 0 -1.046206 -0.120933 -0.381279 28 1 0 0.318713 1.015219 -0.317992 29 1 0 0.618150 -0.702633 -0.601697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492022 0.000000 3 C 2.590502 1.408541 0.000000 4 C 3.867148 2.446587 1.434955 0.000000 5 C 5.036135 3.717353 2.449952 1.381750 0.000000 6 C 5.288828 4.235937 2.828261 2.421169 1.410487 7 C 4.450028 3.738896 2.434969 2.806862 2.447888 8 C 3.074786 2.498273 1.436683 2.467335 2.829372 9 H 2.763289 2.759226 2.194374 3.456832 3.913974 10 H 5.109543 4.629153 3.423517 3.893033 3.426072 11 C 6.753834 5.736822 4.328721 3.810405 2.549687 12 C 7.807129 6.622541 5.258406 4.380172 3.005873 13 C 9.144006 8.005511 6.623003 5.789771 4.409621 14 H 9.946948 8.732557 7.382718 6.412161 5.044090 15 H 9.196850 8.081068 6.716622 5.915521 4.579582 16 H 9.495974 8.466328 7.061559 6.394307 5.033390 17 C 8.146082 6.982121 5.687427 4.839013 3.610768 18 H 9.025156 7.790566 6.542973 5.552775 4.348142 19 H 8.545437 7.509968 6.196652 5.548514 4.349865 20 H 7.412123 6.246670 5.039321 4.215880 3.179464 21 H 7.672075 6.372135 5.081970 3.985365 2.655324 22 H 7.044058 6.090085 4.709809 4.271249 3.089710 23 H 7.038885 6.180423 4.792263 4.512931 3.374925 24 H 5.981631 4.586136 3.434400 2.140926 1.087515 25 H 4.150935 2.659345 2.183059 1.086449 2.140853 26 H 2.212947 1.089691 2.129269 2.597137 3.976546 27 H 1.090661 2.146876 3.472965 4.587859 5.859736 28 H 1.097230 2.137578 2.915245 4.249383 5.289043 29 H 1.097163 2.137676 2.915948 4.244233 5.287299 6 7 8 9 10 6 C 0.000000 7 C 1.424573 0.000000 8 C 2.439422 1.376635 0.000000 9 H 3.420461 2.134192 1.084631 0.000000 10 H 2.170654 1.086432 2.136542 2.456289 0.000000 11 C 1.501902 2.512163 3.789561 4.646141 2.689302 12 C 2.600250 3.881361 5.028306 5.977487 4.184344 13 C 3.867046 5.003600 6.258517 7.136066 5.071140 14 H 4.722030 5.951725 7.153899 8.077105 6.094269 15 H 4.042665 5.109836 6.340061 7.193284 5.159237 16 H 4.236779 5.165986 6.500154 7.274942 5.016274 17 C 3.309695 4.455298 5.503148 6.413678 4.746771 18 H 4.268284 5.491674 6.493729 7.438274 5.823754 19 H 3.738627 4.645046 5.783949 6.577173 4.699076 20 H 3.089409 4.147958 4.993399 5.905434 4.593587 21 H 2.760616 4.168635 5.130541 6.158904 4.688705 22 H 2.083286 2.831942 4.092315 4.868405 2.852323 23 H 2.129078 2.647796 3.996893 4.684539 2.441077 24 H 2.169048 3.434986 3.916060 5.000510 4.325209 25 H 3.405998 3.893182 3.451815 4.358574 4.979339 26 H 4.795165 4.564186 3.449969 3.832862 5.534813 27 H 6.261713 5.507483 4.138490 3.850094 6.196191 28 H 5.362142 4.397777 3.073588 2.575089 4.928692 29 H 5.370868 4.396849 3.071382 2.568042 4.925586 11 12 13 14 15 11 C 0.000000 12 C 1.537069 0.000000 13 C 2.494567 1.544779 0.000000 14 H 3.457071 2.180940 1.093434 0.000000 15 H 2.748347 2.203597 1.095887 1.768672 0.000000 16 H 2.750897 2.187261 1.095818 1.769511 1.773212 17 C 2.545170 1.537141 2.524821 2.757789 3.494360 18 H 3.490004 2.169112 2.756076 2.536838 3.764202 19 H 2.800451 2.169734 2.747979 3.076880 3.768250 20 H 2.840792 2.218814 3.510503 3.786223 4.381800 21 H 2.167872 1.097670 2.138016 2.478661 2.489495 22 H 1.102022 2.173221 2.566783 3.610991 2.368518 23 H 1.098848 2.175451 2.856237 3.837146 3.262116 24 H 2.773032 2.653612 4.004256 4.443810 4.200767 25 H 4.687855 5.010077 6.413259 6.904431 6.535885 26 H 6.277416 6.965666 8.379190 9.006505 8.461529 27 H 7.746785 8.725760 10.091046 10.852861 10.140414 28 H 6.773849 7.863593 9.215795 10.036955 9.365695 29 H 6.769717 7.949946 9.176355 10.044901 9.117745 16 17 18 19 20 16 H 0.000000 17 C 2.780058 0.000000 18 H 3.117645 1.093574 0.000000 19 H 2.550279 1.096301 1.765660 0.000000 20 H 3.799680 1.098994 1.774153 1.773499 0.000000 21 H 3.060865 2.178336 2.501361 3.080915 2.589000 22 H 2.834459 3.472285 4.301160 3.686917 3.896451 23 H 2.676902 2.692598 3.717117 2.503497 3.007785 24 H 4.798452 3.287936 3.793884 4.214546 2.979300 25 H 7.121900 5.400985 5.957885 6.224161 4.729411 26 H 8.944335 7.291201 7.987812 7.936063 6.513858 27 H 10.490751 9.033187 9.862906 9.483003 8.251513 28 H 9.460414 8.045035 8.961792 8.328388 7.270929 29 H 9.498100 8.454761 9.379023 8.813075 7.831885 21 22 23 24 25 21 H 0.000000 22 H 2.614827 0.000000 23 H 3.073153 1.736858 0.000000 24 H 1.966701 3.298458 3.725729 0.000000 25 H 4.428327 5.142682 5.461956 2.462246 0.000000 26 H 6.564647 6.659795 6.833934 4.651412 2.339967 27 H 8.514341 8.044681 8.075334 6.728570 4.646704 28 H 7.862376 7.161697 6.897010 6.282871 4.662475 29 H 7.846895 6.897042 7.044293 6.267462 4.649924 26 27 28 29 26 H 0.000000 27 H 2.389545 0.000000 28 H 2.940047 1.777034 0.000000 29 H 2.939471 1.776806 1.766683 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.795224 0.213329 0.209970 2 6 0 -3.622784 -0.665912 -0.070113 3 6 0 -2.269143 -0.276943 -0.088770 4 6 0 -1.272294 -1.263380 -0.392628 5 6 0 0.068845 -0.931698 -0.416443 6 6 0 0.479805 0.386861 -0.130111 7 6 0 -0.502805 1.384546 0.131631 8 6 0 -1.842922 1.071359 0.165151 9 1 0 -2.571675 1.844904 0.381883 10 1 0 -0.180798 2.404707 0.321152 11 6 0 1.920378 0.806951 -0.193220 12 6 0 2.989223 -0.293769 -0.100662 13 6 0 4.304441 0.264442 -0.687981 14 1 0 5.088463 -0.497060 -0.655967 15 1 0 4.187026 0.580100 -1.730834 16 1 0 4.651174 1.128183 -0.109584 17 6 0 3.212896 -0.750675 1.349858 18 1 0 3.982723 -1.526722 1.381847 19 1 0 3.569418 0.091646 1.954228 20 1 0 2.308206 -1.149013 1.830117 21 1 0 2.697033 -1.144680 -0.729515 22 1 0 2.023035 1.346814 -1.148449 23 1 0 2.101232 1.574959 0.571583 24 1 0 0.806214 -1.684011 -0.686632 25 1 0 -1.581113 -2.281958 -0.610573 26 1 0 -3.827505 -1.714915 -0.282501 27 1 0 -5.732464 -0.342344 0.161470 28 1 0 -4.705656 0.663061 1.206781 29 1 0 -4.837813 1.035660 -0.515100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8753918 0.3802440 0.3603577 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.3000297783 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.60D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998734 0.050127 0.004237 0.000818 Ang= 5.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.260446180 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001726093 -0.001230276 0.006829639 2 6 0.016899531 0.002128943 0.005177948 3 6 -0.016858904 -0.001378522 -0.010607391 4 6 0.003904494 0.000510538 0.003317738 5 6 -0.007968692 -0.002355702 -0.001897187 6 6 0.005777525 -0.002473080 -0.002433821 7 6 -0.006840372 0.002521540 -0.003262775 8 6 0.004766235 0.000009468 0.004078738 9 1 -0.000819025 -0.000193488 -0.000457043 10 1 -0.000268064 0.000139046 0.000531300 11 6 -0.005134501 0.000593474 -0.000823405 12 6 0.011786142 -0.001575197 0.002063171 13 6 -0.002900690 0.001322775 0.001254718 14 1 0.000769645 0.000254141 0.000822234 15 1 -0.000651462 -0.000030956 -0.000215019 16 1 0.000655230 0.000137967 0.000134404 17 6 -0.002054896 -0.001551936 -0.000248383 18 1 -0.000928046 0.001027049 0.000571811 19 1 -0.000287062 0.000705086 -0.000098647 20 1 0.000812404 -0.001745277 0.000265371 21 1 0.000199835 0.001436521 0.000418989 22 1 0.000154994 -0.001871845 0.000271863 23 1 -0.000030654 0.000277696 -0.000133784 24 1 -0.001087279 0.002860493 -0.003239562 25 1 -0.000391504 -0.000015557 -0.000658005 26 1 0.000221850 -0.000126831 0.000407572 27 1 0.000040649 -0.000016140 0.000119988 28 1 0.000947782 0.000484939 -0.001070588 29 1 0.001010927 0.000155133 -0.001119874 ------------------------------------------------------------------- Cartesian Forces: Max 0.016899531 RMS 0.003786454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020278457 RMS 0.002396315 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.87D-03 DEPred=-9.60D-03 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6901D+00 Trust test= 6.11D-01 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00374 0.01150 0.01298 0.01746 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.03315 0.03611 0.04319 0.04937 Eigenvalues --- 0.04959 0.05182 0.05344 0.05522 0.05613 Eigenvalues --- 0.06872 0.07082 0.10128 0.13185 0.15265 Eigenvalues --- 0.15468 0.15987 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16133 0.16753 Eigenvalues --- 0.20237 0.21992 0.22813 0.23499 0.23879 Eigenvalues --- 0.24868 0.26181 0.28386 0.28456 0.28519 Eigenvalues --- 0.28519 0.32986 0.34616 0.34758 0.34782 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 0.36373 0.38335 Eigenvalues --- 0.39012 0.40988 0.41355 0.41789 0.44432 Eigenvalues --- 0.63032 RFO step: Lambda=-3.60656853D-03 EMin= 2.33657799D-03 Quartic linear search produced a step of -0.21135. Iteration 1 RMS(Cart)= 0.12805500 RMS(Int)= 0.00528863 Iteration 2 RMS(Cart)= 0.01041047 RMS(Int)= 0.00029451 Iteration 3 RMS(Cart)= 0.00005366 RMS(Int)= 0.00029319 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81951 -0.00480 -0.00450 -0.00227 -0.00677 2.81274 R2 2.06105 -0.00007 0.00020 -0.00064 -0.00044 2.06061 R3 2.07346 0.00100 0.00018 0.00232 0.00250 2.07596 R4 2.07334 0.00105 0.00019 0.00239 0.00258 2.07592 R5 2.66176 -0.02028 -0.02279 0.00992 -0.01286 2.64889 R6 2.05922 0.00005 -0.00070 0.00204 0.00134 2.06056 R7 2.71167 -0.00110 -0.00359 0.00543 0.00178 2.71345 R8 2.71494 -0.00144 -0.00399 0.00489 0.00079 2.71572 R9 2.61113 -0.00467 -0.00462 0.00102 -0.00354 2.60759 R10 2.05309 0.00007 -0.00044 0.00105 0.00062 2.05371 R11 2.66543 0.00447 0.00003 0.01451 0.01465 2.68009 R12 2.05511 -0.00372 -0.00300 -0.00894 -0.01194 2.04317 R13 2.69205 0.00072 -0.00169 0.00747 0.00583 2.69788 R14 2.83818 0.00427 0.00696 0.01149 0.01845 2.85663 R15 2.60146 -0.00532 -0.00488 -0.00127 -0.00620 2.59526 R16 2.05306 -0.00042 -0.00062 0.00028 -0.00034 2.05272 R17 2.04966 0.00035 -0.00071 0.00226 0.00155 2.05120 R18 2.90464 0.00435 0.00550 0.00989 0.01539 2.92003 R19 2.08252 0.00160 -0.00059 0.00607 0.00548 2.08800 R20 2.07652 0.00023 0.00021 0.00054 0.00075 2.07727 R21 2.91921 -0.00153 -0.00008 -0.00399 -0.00407 2.91514 R22 2.90477 -0.00089 0.00624 -0.00902 -0.00278 2.90199 R23 2.07430 -0.00088 0.00048 -0.00264 -0.00216 2.07214 R24 2.06629 0.00080 0.00012 0.00201 0.00213 2.06842 R25 2.07093 -0.00005 0.00035 -0.00082 -0.00047 2.07045 R26 2.07079 0.00054 0.00014 0.00122 0.00136 2.07216 R27 2.06656 0.00070 0.00028 0.00169 0.00196 2.06852 R28 2.07171 0.00022 0.00017 0.00059 0.00076 2.07247 R29 2.07680 -0.00143 -0.00252 -0.00747 -0.00999 2.06681 A1 1.94624 -0.00027 -0.00140 0.00333 0.00192 1.94816 A2 1.92616 0.00084 -0.00176 0.00889 0.00713 1.93329 A3 1.92637 0.00079 -0.00173 0.00863 0.00689 1.93326 A4 1.89586 -0.00005 0.00106 -0.00250 -0.00144 1.89442 A5 1.89559 -0.00005 0.00108 -0.00275 -0.00168 1.89392 A6 1.87165 -0.00132 0.00296 -0.01670 -0.01375 1.85791 A7 2.20798 0.00105 -0.00221 0.01110 0.00889 2.21687 A8 2.04457 -0.00004 0.00359 -0.01127 -0.00769 2.03688 A9 2.03064 -0.00101 -0.00138 0.00017 -0.00121 2.02943 A10 2.07212 -0.00012 -0.00147 0.00590 0.00442 2.07654 A11 2.14353 0.00022 -0.00166 0.00726 0.00560 2.14913 A12 2.06744 -0.00010 0.00312 -0.01285 -0.00994 2.05750 A13 2.10936 0.00014 -0.00175 0.00783 0.00610 2.11546 A14 2.08232 -0.00085 0.00211 -0.01182 -0.00975 2.07257 A15 2.09149 0.00071 -0.00038 0.00405 0.00362 2.09511 A16 2.09867 0.00119 0.00145 0.00467 0.00598 2.10465 A17 2.09016 -0.00149 -0.00559 0.00061 -0.00543 2.08473 A18 2.09390 0.00032 0.00394 -0.00372 -0.00023 2.09367 A19 2.08406 -0.00368 -0.00316 -0.01249 -0.01642 2.06764 A20 2.13224 0.00583 0.01410 0.01848 0.03149 2.16373 A21 2.06397 -0.00205 -0.01101 -0.00006 -0.01216 2.05181 A22 2.11368 0.00185 0.00302 0.00570 0.00872 2.12240 A23 2.07743 -0.00129 -0.00026 -0.00837 -0.00866 2.06877 A24 2.09198 -0.00056 -0.00278 0.00286 0.00005 2.09202 A25 2.09209 0.00063 -0.00275 0.00951 0.00661 2.09870 A26 2.10053 -0.00122 0.00270 -0.01352 -0.01076 2.08977 A27 2.09057 0.00059 0.00004 0.00403 0.00414 2.09470 A28 2.05347 0.00896 0.02461 0.02804 0.05246 2.10593 A29 1.83671 -0.00161 -0.01708 0.02313 0.00580 1.84252 A30 1.90087 -0.00428 -0.00010 -0.03184 -0.03180 1.86907 A31 1.91583 -0.00266 0.00198 -0.01302 -0.01202 1.90381 A32 1.92213 -0.00259 -0.01629 -0.00497 -0.02087 1.90126 A33 1.81891 0.00145 0.00549 -0.00383 0.00160 1.82050 A34 1.88639 0.00294 -0.00465 0.03950 0.03457 1.92095 A35 1.95074 -0.00210 0.00909 -0.01504 -0.00635 1.94440 A36 1.91296 0.00012 -0.00140 -0.00789 -0.00960 1.90336 A37 1.92015 0.00063 -0.01372 0.02718 0.01318 1.93333 A38 1.86392 -0.00063 0.00152 0.00471 0.00627 1.87018 A39 1.92722 -0.00081 0.00810 -0.04571 -0.03763 1.88959 A40 1.92590 0.00106 0.00040 0.00544 0.00584 1.93174 A41 1.95483 -0.00121 -0.00018 -0.00770 -0.00787 1.94696 A42 1.93215 0.00058 -0.00052 0.00436 0.00383 1.93599 A43 1.88103 0.00008 -0.00003 0.00090 0.00089 1.88192 A44 1.88242 -0.00076 0.00067 -0.00477 -0.00411 1.87831 A45 1.88509 0.00022 -0.00031 0.00165 0.00135 1.88644 A46 1.91875 0.00188 -0.00111 0.01096 0.00983 1.92858 A47 1.91682 0.00123 -0.00256 0.01164 0.00902 1.92583 A48 1.98267 -0.00255 0.01078 -0.02836 -0.01754 1.96513 A49 1.87568 -0.00066 -0.00068 0.00588 0.00508 1.88077 A50 1.88546 -0.00022 -0.00269 -0.00345 -0.00608 1.87938 A51 1.88103 0.00035 -0.00445 0.00469 0.00025 1.88128 D1 -3.14089 0.00000 -0.00031 0.00417 0.00386 -3.13703 D2 0.00102 -0.00001 -0.00006 -0.00048 -0.00054 0.00048 D3 -1.03208 0.00033 -0.00107 0.00928 0.00821 -1.02387 D4 2.10984 0.00031 -0.00083 0.00463 0.00381 2.11365 D5 1.03368 -0.00029 0.00041 -0.00044 -0.00003 1.03364 D6 -2.10759 -0.00031 0.00066 -0.00510 -0.00444 -2.11203 D7 -3.13084 -0.00026 0.00039 -0.02786 -0.02755 3.12480 D8 -0.00503 0.00004 -0.00048 -0.00466 -0.00507 -0.01010 D9 0.01043 -0.00024 0.00015 -0.02324 -0.02316 -0.01273 D10 3.13624 0.00005 -0.00072 -0.00003 -0.00068 3.13556 D11 -3.13593 -0.00006 -0.00075 0.00361 0.00294 -3.13299 D12 0.01054 -0.00021 0.00149 -0.01268 -0.01127 -0.00073 D13 0.02074 -0.00035 0.00013 -0.01874 -0.01849 0.00226 D14 -3.11597 -0.00049 0.00237 -0.03504 -0.03270 3.13452 D15 3.14144 -0.00017 0.00119 -0.01342 -0.01205 3.12938 D16 -0.00170 -0.00003 0.00039 -0.00425 -0.00389 -0.00560 D17 -0.01589 0.00012 0.00028 0.00988 0.01032 -0.00558 D18 3.12415 0.00027 -0.00052 0.01905 0.01848 -3.14056 D19 0.00893 -0.00007 0.00049 -0.01053 -0.01034 -0.00141 D20 -3.10025 -0.00102 0.00566 -0.06586 -0.06052 3.12242 D21 -3.13757 0.00007 -0.00174 0.00580 0.00402 -3.13355 D22 0.03644 -0.00087 0.00343 -0.04952 -0.04616 -0.00972 D23 -0.04303 0.00082 -0.00131 0.04826 0.04667 0.00364 D24 -3.10123 -0.00043 0.00022 -0.03640 -0.03692 -3.13815 D25 3.06607 0.00173 -0.00681 0.10379 0.09701 -3.12010 D26 0.00788 0.00048 -0.00527 0.01912 0.01342 0.02129 D27 0.04815 -0.00103 0.00180 -0.05751 -0.05524 -0.00709 D28 -3.10889 -0.00082 0.00098 -0.04370 -0.04207 3.13222 D29 3.10960 0.00056 0.00160 0.02476 0.02508 3.13469 D30 -0.04744 0.00077 0.00078 0.03857 0.03825 -0.00919 D31 -0.35995 0.00003 0.02688 -0.03764 -0.01111 -0.37105 D32 1.77950 0.00117 0.03115 -0.01778 0.01422 1.79372 D33 -2.56209 0.00024 0.02950 -0.02474 0.00532 -2.55678 D34 2.86413 -0.00113 0.02806 -0.12078 -0.09378 2.77034 D35 -1.27961 0.00001 0.03233 -0.10093 -0.06845 -1.34806 D36 0.66198 -0.00092 0.03068 -0.10788 -0.07736 0.58462 D37 -0.01831 0.00047 -0.00135 0.02784 0.02643 0.00812 D38 3.12482 0.00033 -0.00056 0.01874 0.01826 -3.14010 D39 3.13886 0.00027 -0.00055 0.01402 0.01317 -3.13116 D40 -0.00119 0.00013 0.00024 0.00491 0.00500 0.00380 D41 2.78696 0.00192 0.02523 0.12375 0.14867 2.93562 D42 -1.38079 0.00334 0.01057 0.17444 0.18483 -1.19596 D43 0.76173 0.00097 0.02669 0.10043 0.12698 0.88871 D44 0.68839 -0.00022 0.02847 0.08315 0.11169 0.80008 D45 2.80383 0.00120 0.01381 0.13384 0.14785 2.95168 D46 -1.33684 -0.00117 0.02993 0.05983 0.09000 -1.24683 D47 -1.30450 0.00098 0.02980 0.09786 0.12761 -1.17689 D48 0.81094 0.00241 0.01514 0.14856 0.16377 0.97471 D49 2.95346 0.00004 0.03127 0.07454 0.10592 3.05938 D50 -3.12476 -0.00063 0.00237 -0.01743 -0.01507 -3.13984 D51 -1.02919 -0.00061 0.00249 -0.01768 -0.01521 -1.04440 D52 1.07584 -0.00075 0.00161 -0.01777 -0.01619 1.05965 D53 1.02411 -0.00031 0.00212 -0.04085 -0.03882 0.98529 D54 3.11968 -0.00029 0.00224 -0.04110 -0.03895 3.08073 D55 -1.05848 -0.00042 0.00137 -0.04119 -0.03993 -1.09840 D56 -1.06781 0.00069 -0.00085 -0.00388 -0.00460 -1.07241 D57 1.02777 0.00071 -0.00072 -0.00413 -0.00474 1.02303 D58 3.13279 0.00057 -0.00160 -0.00422 -0.00571 3.12708 D59 -3.13396 -0.00212 0.01104 -0.05384 -0.04283 3.10639 D60 -1.07365 -0.00105 0.00805 -0.03304 -0.02494 -1.09858 D61 1.03424 -0.00145 0.00776 -0.03787 -0.03008 1.00415 D62 -1.03820 0.00063 0.00165 0.00435 0.00593 -1.03227 D63 1.02211 0.00170 -0.00134 0.02515 0.02383 1.04594 D64 3.12999 0.00130 -0.00163 0.02032 0.01868 -3.13451 D65 1.01485 -0.00025 -0.00028 -0.00096 -0.00129 1.01356 D66 3.07517 0.00081 -0.00327 0.01984 0.01661 3.09177 D67 -1.10014 0.00042 -0.00356 0.01500 0.01146 -1.08868 Item Value Threshold Converged? Maximum Force 0.020278 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.455725 0.001800 NO RMS Displacement 0.126803 0.001200 NO Predicted change in Energy=-2.754137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004369 0.098542 -0.067643 2 6 0 0.114946 -0.156575 1.393909 3 6 0 1.287478 -0.133338 2.161690 4 6 0 1.200372 -0.386575 3.572393 5 6 0 2.323796 -0.365114 4.373341 6 6 0 3.600328 -0.092325 3.818849 7 6 0 3.692996 0.163042 2.417276 8 6 0 2.584432 0.141205 1.606903 9 1 0 2.684746 0.337790 0.544128 10 1 0 4.668953 0.380824 1.992987 11 6 0 4.879858 -0.053948 4.622874 12 6 0 4.843668 0.170494 6.151271 13 6 0 6.228699 -0.125639 6.762566 14 1 0 6.213977 0.028579 7.846109 15 1 0 6.538620 -1.159678 6.575135 16 1 0 6.992393 0.539990 6.342918 17 6 0 4.388841 1.595729 6.497848 18 1 0 4.334184 1.727411 7.583137 19 1 0 5.104098 2.329709 6.107412 20 1 0 3.405064 1.835113 6.084236 21 1 0 4.134504 -0.535250 6.600034 22 1 0 5.392536 -1.009334 4.410143 23 1 0 5.525981 0.708763 4.165566 24 1 0 2.223006 -0.542197 5.435167 25 1 0 0.225500 -0.589193 4.007881 26 1 0 -0.807925 -0.382810 1.928794 27 1 0 -1.037922 0.019853 -0.406187 28 1 0 0.370711 1.099709 -0.320225 29 1 0 0.605012 -0.615159 -0.638653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488440 0.000000 3 C 2.586998 1.401734 0.000000 4 C 3.864790 2.444758 1.435897 0.000000 5 C 5.035639 3.714770 2.453380 1.379877 0.000000 6 C 5.304252 4.246451 2.845546 2.430456 1.418242 7 C 4.455277 3.735221 2.437147 2.801705 2.445372 8 C 3.083474 2.496477 1.437099 2.461164 2.824441 9 H 2.768184 2.751435 2.188796 3.449415 3.909888 10 H 5.115253 4.624572 3.424500 3.887735 3.423780 11 C 6.773469 5.756834 4.355333 3.840934 2.586995 12 C 7.885654 6.715674 5.353089 4.498282 3.130122 13 C 9.249495 8.136425 6.751577 5.960652 4.584105 14 H 10.064799 8.880503 7.523911 6.601002 5.229591 15 H 9.408524 8.313537 6.935875 6.173414 4.821200 16 H 9.499729 8.501598 7.105076 6.487052 5.147257 17 C 8.040369 6.883817 5.604498 4.759638 3.552865 18 H 8.944870 7.723854 6.491294 5.511423 4.327021 19 H 8.319005 7.300024 6.016803 5.389211 4.242541 20 H 7.244690 6.065547 4.872919 4.013218 2.989532 21 H 7.873366 6.588170 5.288289 4.218749 2.875026 22 H 7.099616 6.138226 4.761766 4.320173 3.135848 23 H 6.991224 6.140863 4.763357 4.501391 3.383840 24 H 5.970985 4.574318 3.428999 2.130710 1.081199 25 H 4.139531 2.651835 2.178078 1.086774 2.141639 26 H 2.205258 1.090402 2.123014 2.595128 3.972883 27 H 1.090428 2.144895 3.467699 4.583038 5.856042 28 H 1.098553 2.140542 2.919036 4.248512 5.290539 29 H 1.098530 2.140507 2.922299 4.259063 5.304415 6 7 8 9 10 6 C 0.000000 7 C 1.427658 0.000000 8 C 2.445258 1.373352 0.000000 9 H 3.427402 2.134429 1.085449 0.000000 10 H 2.167856 1.086251 2.133473 2.457259 0.000000 11 C 1.511663 2.514038 3.795148 4.648456 2.673914 12 C 2.656155 3.907278 5.075065 6.010739 4.167264 13 C 3.946507 5.039313 6.319237 7.172402 5.043630 14 H 4.802562 5.987124 7.219001 8.116034 6.063845 15 H 4.167723 5.209122 6.481607 7.312168 5.183134 16 H 4.275144 5.141866 6.482206 7.226526 4.934127 17 C 3.263176 4.380395 5.412289 6.319267 4.674209 18 H 4.244979 5.435485 6.425967 7.362020 5.759787 19 H 3.655830 4.505858 5.602932 6.385228 4.573401 20 H 2.980793 4.040461 4.856879 5.783911 4.522244 21 H 2.866447 4.263568 5.271781 6.287925 4.727548 22 H 2.098224 2.869568 4.131265 4.908456 2.880757 23 H 2.114260 2.591171 3.939745 4.617906 2.358420 24 H 2.170688 3.430146 3.905544 4.990976 4.322410 25 H 3.416442 3.888369 3.444232 4.347962 4.974435 26 H 4.805141 4.560138 3.447650 3.825613 5.530231 27 H 6.275099 5.511263 4.145926 3.855183 6.201189 28 H 5.383615 4.405546 3.087574 2.585031 4.933825 29 H 5.395794 4.413609 3.087509 2.575340 4.942988 11 12 13 14 15 11 C 0.000000 12 C 1.545213 0.000000 13 C 2.530375 1.542624 0.000000 14 H 3.489402 2.184116 1.094561 0.000000 15 H 2.790242 2.195878 1.095636 1.769950 0.000000 16 H 2.788211 2.188670 1.096538 1.768348 1.774460 17 C 2.545204 1.535669 2.533429 2.757696 3.495682 18 H 3.497736 2.175731 2.774223 2.547313 3.769733 19 H 2.817083 2.175306 2.778973 3.090323 3.801636 20 H 2.806982 2.201143 3.503940 3.775944 4.362216 21 H 2.167110 1.096529 2.140059 2.488938 2.484010 22 H 1.104923 2.173655 2.648392 3.682103 2.454241 23 H 1.099243 2.167559 2.816816 3.805572 3.212870 24 H 2.820827 2.808665 4.240411 4.697475 4.506144 25 H 4.725225 5.147690 6.621297 7.139712 6.838986 26 H 6.302150 7.076437 8.540818 9.191896 8.727184 27 H 7.766403 8.809996 10.208622 10.985922 10.369866 28 H 6.789519 7.921556 9.272726 10.098519 9.523336 29 H 6.802421 8.042793 9.308251 10.191470 9.356439 16 17 18 19 20 16 H 0.000000 17 C 2.813729 0.000000 18 H 3.164520 1.094614 0.000000 19 H 2.612320 1.096704 1.770111 0.000000 20 H 3.822720 1.093708 1.766796 1.769712 0.000000 21 H 3.064275 2.148535 2.475075 3.064438 2.533131 22 H 2.948825 3.486010 4.321778 3.756744 3.852727 23 H 2.630534 2.742140 3.760028 2.564413 3.073800 24 H 4.974153 3.223486 3.771202 4.123160 2.733158 25 H 7.246951 5.320454 5.918648 6.060424 4.505345 26 H 9.010051 7.197031 7.928803 7.731146 6.319506 27 H 10.502710 8.921818 9.777759 9.245907 8.072228 28 H 9.410497 7.929535 8.863761 8.076656 7.124973 29 H 9.532856 8.374666 9.326960 8.626901 7.683838 21 22 23 24 25 21 H 0.000000 22 H 2.569634 0.000000 23 H 3.067640 1.740541 0.000000 24 H 2.238479 3.363749 3.753189 0.000000 25 H 4.690680 5.199672 5.459364 2.455481 0.000000 26 H 6.802303 6.707857 6.805369 4.637521 2.330915 27 H 8.726354 8.099818 8.028720 6.713491 4.631540 28 H 8.045447 7.214096 6.844850 6.265093 4.648223 29 H 8.053713 6.968939 7.003516 6.286057 4.662079 26 27 28 29 26 H 0.000000 27 H 2.380582 0.000000 28 H 2.940261 1.776999 0.000000 29 H 2.939755 1.776657 1.759849 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.796486 0.251178 0.284943 2 6 0 -3.644465 -0.624711 -0.063084 3 6 0 -2.291591 -0.260846 -0.109892 4 6 0 -1.314637 -1.257029 -0.448981 5 6 0 0.030144 -0.951822 -0.498706 6 6 0 0.482898 0.362128 -0.215938 7 6 0 -0.483434 1.356332 0.124602 8 6 0 -1.825365 1.068493 0.174261 9 1 0 -2.537944 1.844714 0.434858 10 1 0 -0.137008 2.360881 0.350017 11 6 0 1.934829 0.781329 -0.251915 12 6 0 3.061478 -0.268259 -0.122645 13 6 0 4.420398 0.367048 -0.482381 14 1 0 5.226110 -0.368752 -0.395829 15 1 0 4.425994 0.751431 -1.508361 16 1 0 4.655523 1.197778 0.193637 17 6 0 3.101031 -0.877380 1.286498 18 1 0 3.880142 -1.643525 1.351204 19 1 0 3.329710 -0.104106 2.029810 20 1 0 2.152838 -1.343122 1.569712 21 1 0 2.881930 -1.076550 -0.841536 22 1 0 2.061143 1.331696 -1.201650 23 1 0 2.069443 1.546687 0.525542 24 1 0 0.742853 -1.728303 -0.739775 25 1 0 -1.651111 -2.268633 -0.659983 26 1 0 -3.873764 -1.662957 -0.304834 27 1 0 -5.740726 -0.292887 0.247014 28 1 0 -4.675749 0.671547 1.292679 29 1 0 -4.858190 1.105331 -0.403085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8991379 0.3769385 0.3561203 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.6672042964 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.022907 0.003152 0.002918 Ang= -2.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.262011581 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027396 -0.000829400 0.003095052 2 6 0.011661758 0.001074454 0.004809856 3 6 -0.010034680 -0.000470957 -0.006517498 4 6 0.001458731 -0.000243096 0.001598305 5 6 0.000053367 0.000505336 -0.003099124 6 6 0.000676941 0.004290859 0.001492878 7 6 -0.001947703 -0.001225564 -0.000282037 8 6 0.001138841 0.000088125 0.000666990 9 1 0.000124158 0.000124832 0.000132069 10 1 -0.000324313 -0.000108695 -0.000162965 11 6 -0.000203103 -0.001274162 -0.001351971 12 6 -0.001306914 0.000269322 0.000843511 13 6 -0.002223738 0.000193491 -0.003013457 14 1 -0.000656347 0.000152794 -0.000295631 15 1 0.000177006 -0.000102443 -0.000062726 16 1 0.000340809 0.000032397 -0.000012552 17 6 0.001853149 -0.000106751 0.000177601 18 1 0.000064723 0.000314939 -0.000115744 19 1 -0.000248834 0.000770116 0.000287382 20 1 -0.001839830 0.000293222 -0.000783340 21 1 -0.001155978 -0.002135798 -0.000084727 22 1 -0.000617017 -0.000330155 0.000162529 23 1 0.000911092 -0.000433583 -0.000183773 24 1 0.000543390 -0.000838281 0.002031713 25 1 0.000191437 -0.000094376 0.000229884 26 1 0.000624834 0.000058088 0.000489389 27 1 -0.000106441 -0.000081861 0.000229244 28 1 0.000427328 0.000203014 -0.000029009 29 1 0.000444727 -0.000095868 -0.000251850 ------------------------------------------------------------------- Cartesian Forces: Max 0.011661758 RMS 0.002144312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015467339 RMS 0.001947197 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.57D-03 DEPred=-2.75D-03 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 1.4270D+00 1.4754D+00 Trust test= 5.68D-01 RLast= 4.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.00491 0.01275 0.01333 0.01754 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01856 0.03171 0.03582 0.04470 0.04882 Eigenvalues --- 0.04996 0.05280 0.05375 0.05482 0.05500 Eigenvalues --- 0.06807 0.07012 0.10577 0.13587 0.15269 Eigenvalues --- 0.15434 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.16062 0.16069 0.16550 0.16955 Eigenvalues --- 0.20508 0.21994 0.22819 0.23531 0.23695 Eigenvalues --- 0.24919 0.26012 0.28236 0.28457 0.28519 Eigenvalues --- 0.28732 0.32005 0.34059 0.34644 0.34793 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 0.34826 0.35173 0.37665 Eigenvalues --- 0.38330 0.40625 0.41375 0.41792 0.42077 Eigenvalues --- 0.67020 RFO step: Lambda=-1.42071380D-03 EMin= 2.27117845D-03 Quartic linear search produced a step of -0.23030. Iteration 1 RMS(Cart)= 0.08862449 RMS(Int)= 0.00200926 Iteration 2 RMS(Cart)= 0.00360190 RMS(Int)= 0.00003574 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00003566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81274 -0.00319 0.00156 -0.01269 -0.01113 2.80162 R2 2.06061 0.00004 0.00010 -0.00014 -0.00004 2.06057 R3 2.07596 0.00034 -0.00058 0.00189 0.00132 2.07728 R4 2.07592 0.00044 -0.00059 0.00218 0.00158 2.07750 R5 2.64889 -0.01547 0.00296 -0.05590 -0.05294 2.59596 R6 2.06056 -0.00030 -0.00031 -0.00012 -0.00043 2.06013 R7 2.71345 -0.00060 -0.00041 -0.00038 -0.00080 2.71266 R8 2.71572 -0.00069 -0.00018 -0.00082 -0.00099 2.71473 R9 2.60759 -0.00421 0.00082 -0.00943 -0.00862 2.59897 R10 2.05371 -0.00006 -0.00014 0.00025 0.00011 2.05382 R11 2.68009 -0.00285 -0.00338 0.00069 -0.00269 2.67740 R12 2.04317 0.00208 0.00275 0.00029 0.00304 2.04621 R13 2.69788 -0.00166 -0.00134 -0.00087 -0.00221 2.69567 R14 2.85663 -0.00657 -0.00425 -0.01055 -0.01480 2.84183 R15 2.59526 -0.00318 0.00143 -0.00830 -0.00686 2.58840 R16 2.05272 -0.00025 0.00008 -0.00071 -0.00063 2.05208 R17 2.05120 -0.00010 -0.00036 0.00073 0.00037 2.05157 R18 2.92003 -0.00297 -0.00354 -0.00175 -0.00530 2.91473 R19 2.08800 -0.00003 -0.00126 0.00235 0.00109 2.08909 R20 2.07727 0.00031 -0.00017 0.00080 0.00063 2.07790 R21 2.91514 -0.00351 0.00094 -0.01179 -0.01085 2.90429 R22 2.90199 0.00114 0.00064 -0.00022 0.00042 2.90241 R23 2.07214 0.00209 0.00050 0.00305 0.00355 2.07569 R24 2.06842 -0.00026 -0.00049 0.00043 -0.00006 2.06836 R25 2.07045 0.00016 0.00011 -0.00001 0.00010 2.07055 R26 2.07216 0.00026 -0.00031 0.00116 0.00085 2.07300 R27 2.06852 -0.00008 -0.00045 0.00064 0.00018 2.06870 R28 2.07247 0.00025 -0.00018 0.00072 0.00055 2.07302 R29 2.06681 0.00201 0.00230 0.00229 0.00459 2.07140 A1 1.94816 -0.00028 -0.00044 -0.00092 -0.00136 1.94680 A2 1.93329 -0.00013 -0.00164 0.00229 0.00065 1.93394 A3 1.93326 0.00010 -0.00159 0.00327 0.00168 1.93495 A4 1.89442 0.00030 0.00033 0.00154 0.00187 1.89629 A5 1.89392 0.00020 0.00039 0.00105 0.00144 1.89536 A6 1.85791 -0.00018 0.00317 -0.00756 -0.00439 1.85351 A7 2.21687 -0.00023 -0.00205 0.00182 -0.00027 2.21660 A8 2.03688 0.00088 0.00177 0.00207 0.00380 2.04069 A9 2.02943 -0.00064 0.00028 -0.00384 -0.00360 2.02583 A10 2.07654 -0.00081 -0.00102 -0.00104 -0.00205 2.07449 A11 2.14913 -0.00082 -0.00129 -0.00112 -0.00241 2.14672 A12 2.05750 0.00164 0.00229 0.00215 0.00447 2.06197 A13 2.11546 -0.00132 -0.00140 -0.00255 -0.00395 2.11151 A14 2.07257 0.00097 0.00224 -0.00038 0.00186 2.07443 A15 2.09511 0.00035 -0.00083 0.00296 0.00213 2.09724 A16 2.10465 -0.00030 -0.00138 0.00165 0.00034 2.10499 A17 2.08473 0.00084 0.00125 0.00007 0.00138 2.08611 A18 2.09367 -0.00053 0.00005 -0.00173 -0.00161 2.09206 A19 2.06764 0.00229 0.00378 -0.00030 0.00356 2.07121 A20 2.16373 -0.00610 -0.00725 -0.00845 -0.01566 2.14807 A21 2.05181 0.00381 0.00280 0.00875 0.01159 2.06340 A22 2.12240 -0.00124 -0.00201 -0.00035 -0.00231 2.12008 A23 2.06877 0.00090 0.00199 -0.00030 0.00168 2.07044 A24 2.09202 0.00034 -0.00001 0.00066 0.00064 2.09266 A25 2.09870 -0.00106 -0.00152 -0.00061 -0.00209 2.09660 A26 2.08977 0.00069 0.00248 -0.00260 -0.00014 2.08963 A27 2.09470 0.00038 -0.00095 0.00322 0.00225 2.09695 A28 2.10593 -0.00845 -0.01208 -0.01020 -0.02226 2.08367 A29 1.84252 0.00252 -0.00134 0.00521 0.00392 1.84643 A30 1.86907 0.00307 0.00732 0.00265 0.00991 1.87898 A31 1.90381 0.00212 0.00277 0.00099 0.00388 1.90769 A32 1.90126 0.00261 0.00481 0.00240 0.00717 1.90842 A33 1.82050 -0.00105 -0.00037 0.00027 -0.00010 1.82040 A34 1.92095 -0.00155 -0.00796 0.00349 -0.00444 1.91652 A35 1.94440 0.00022 0.00146 -0.00462 -0.00298 1.94142 A36 1.90336 -0.00001 0.00221 -0.00453 -0.00217 1.90119 A37 1.93333 0.00107 -0.00304 0.00704 0.00402 1.93736 A38 1.87018 0.00034 -0.00144 0.00363 0.00213 1.87231 A39 1.88959 -0.00005 0.00867 -0.00504 0.00365 1.89324 A40 1.93174 -0.00109 -0.00135 -0.00235 -0.00370 1.92804 A41 1.94696 0.00027 0.00181 -0.00345 -0.00164 1.94532 A42 1.93599 0.00045 -0.00088 0.00417 0.00329 1.93927 A43 1.88192 0.00036 -0.00020 0.00185 0.00164 1.88356 A44 1.87831 0.00026 0.00095 -0.00063 0.00033 1.87864 A45 1.88644 -0.00024 -0.00031 0.00051 0.00020 1.88663 A46 1.92858 0.00027 -0.00226 0.00660 0.00434 1.93292 A47 1.92583 0.00118 -0.00208 0.00991 0.00783 1.93367 A48 1.96513 -0.00049 0.00404 -0.01139 -0.00734 1.95778 A49 1.88077 -0.00065 -0.00117 -0.00117 -0.00235 1.87842 A50 1.87938 -0.00002 0.00140 -0.00279 -0.00139 1.87799 A51 1.88128 -0.00033 -0.00006 -0.00125 -0.00130 1.87998 D1 -3.13703 -0.00003 -0.00089 -0.00555 -0.00645 3.13970 D2 0.00048 0.00006 0.00013 0.01056 0.01070 0.01118 D3 -1.02387 0.00007 -0.00189 -0.00263 -0.00454 -1.02841 D4 2.11365 0.00017 -0.00088 0.01347 0.01261 2.12625 D5 1.03364 -0.00016 0.00001 -0.00852 -0.00852 1.02513 D6 -2.11203 -0.00007 0.00102 0.00759 0.00862 -2.10340 D7 3.12480 0.00028 0.00634 0.03783 0.04417 -3.11421 D8 -0.01010 0.00018 0.00117 0.03903 0.04017 0.03007 D9 -0.01273 0.00019 0.00533 0.02178 0.02714 0.01441 D10 3.13556 0.00009 0.00016 0.02298 0.02314 -3.12449 D11 -3.13299 -0.00007 -0.00068 -0.00284 -0.00351 -3.13650 D12 -0.00073 0.00009 0.00260 0.00069 0.00328 0.00255 D13 0.00226 0.00001 0.00426 -0.00399 0.00027 0.00253 D14 3.13452 0.00018 0.00753 -0.00046 0.00707 3.14158 D15 3.12938 0.00014 0.00278 0.00218 0.00494 3.13433 D16 -0.00560 0.00005 0.00090 0.00076 0.00164 -0.00395 D17 -0.00558 0.00005 -0.00238 0.00337 0.00099 -0.00459 D18 -3.14056 -0.00004 -0.00426 0.00195 -0.00231 3.14031 D19 -0.00141 0.00004 0.00238 0.00052 0.00292 0.00151 D20 3.12242 0.00044 0.01394 -0.00036 0.01358 3.13600 D21 -3.13355 -0.00013 -0.00093 -0.00304 -0.00396 -3.13751 D22 -0.00972 0.00027 0.01063 -0.00392 0.00669 -0.00302 D23 0.00364 -0.00013 -0.01075 0.00355 -0.00715 -0.00351 D24 -3.13815 0.00064 0.00850 0.01951 0.02795 -3.11020 D25 -3.12010 -0.00055 -0.02234 0.00441 -0.01788 -3.13798 D26 0.02129 0.00022 -0.00309 0.02037 0.01722 0.03852 D27 -0.00709 0.00020 0.01272 -0.00417 0.00851 0.00142 D28 3.13222 0.00026 0.00969 0.00119 0.01084 -3.14013 D29 3.13469 -0.00052 -0.00578 -0.01910 -0.02487 3.10981 D30 -0.00919 -0.00047 -0.00881 -0.01374 -0.02254 -0.03173 D31 -0.37105 -0.00011 0.00256 -0.13943 -0.13686 -0.50791 D32 1.79372 -0.00114 -0.00328 -0.14087 -0.14425 1.64948 D33 -2.55678 0.00004 -0.00122 -0.13720 -0.13847 -2.69525 D34 2.77034 0.00066 0.02160 -0.12360 -0.10190 2.66844 D35 -1.34806 -0.00037 0.01576 -0.12504 -0.10929 -1.45736 D36 0.58462 0.00081 0.01782 -0.12138 -0.10352 0.48110 D37 0.00812 -0.00017 -0.00609 0.00066 -0.00547 0.00265 D38 -3.14010 -0.00008 -0.00421 0.00206 -0.00216 3.14092 D39 -3.13116 -0.00023 -0.00303 -0.00477 -0.00783 -3.13899 D40 0.00380 -0.00014 -0.00115 -0.00337 -0.00452 -0.00072 D41 2.93562 -0.00042 -0.03424 0.00790 -0.02634 2.90928 D42 -1.19596 0.00000 -0.04257 0.01617 -0.02639 -1.22235 D43 0.88871 0.00007 -0.02924 0.00415 -0.02510 0.86361 D44 0.80008 0.00073 -0.02572 0.00768 -0.01805 0.78202 D45 2.95168 0.00115 -0.03405 0.01595 -0.01811 2.93358 D46 -1.24683 0.00122 -0.02073 0.00394 -0.01681 -1.26365 D47 -1.17689 -0.00050 -0.02939 0.00559 -0.02378 -1.20068 D48 0.97471 -0.00008 -0.03772 0.01386 -0.02383 0.95088 D49 3.05938 -0.00001 -0.02439 0.00185 -0.02254 3.03684 D50 -3.13984 0.00022 0.00347 -0.00598 -0.00254 3.14081 D51 -1.04440 0.00011 0.00350 -0.00752 -0.00405 -1.04844 D52 1.05965 0.00030 0.00373 -0.00636 -0.00266 1.05699 D53 0.98529 0.00028 0.00894 -0.00740 0.00158 0.98687 D54 3.08073 0.00017 0.00897 -0.00894 0.00008 3.08081 D55 -1.09840 0.00036 0.00920 -0.00778 0.00146 -1.09694 D56 -1.07241 -0.00045 0.00106 -0.00737 -0.00633 -1.07874 D57 1.02303 -0.00056 0.00109 -0.00891 -0.00784 1.01519 D58 3.12708 -0.00037 0.00132 -0.00775 -0.00645 3.12063 D59 3.10639 0.00032 0.00987 -0.01653 -0.00671 3.09967 D60 -1.09858 0.00042 0.00574 -0.00754 -0.00183 -1.10042 D61 1.00415 0.00049 0.00693 -0.00988 -0.00300 1.00116 D62 -1.03227 -0.00076 -0.00137 -0.01029 -0.01166 -1.04393 D63 1.04594 -0.00065 -0.00549 -0.00130 -0.00678 1.03917 D64 -3.13451 -0.00058 -0.00430 -0.00364 -0.00794 3.14074 D65 1.01356 0.00023 0.00030 -0.00491 -0.00457 1.00898 D66 3.09177 0.00034 -0.00382 0.00408 0.00031 3.09208 D67 -1.08868 0.00041 -0.00264 0.00174 -0.00086 -1.08953 Item Value Threshold Converged? Maximum Force 0.015467 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.302231 0.001800 NO RMS Displacement 0.088403 0.001200 NO Predicted change in Energy=-9.375078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009576 0.102856 -0.023016 2 6 0 0.141124 -0.174918 1.427327 3 6 0 1.293155 -0.139368 2.174768 4 6 0 1.225069 -0.474060 3.569020 5 6 0 2.350309 -0.447010 4.359332 6 6 0 3.606659 -0.085035 3.813502 7 6 0 3.681115 0.246162 2.427994 8 6 0 2.570797 0.221926 1.626280 9 1 0 2.652001 0.478617 0.574549 10 1 0 4.644644 0.522156 2.010079 11 6 0 4.878117 -0.074836 4.616501 12 6 0 4.813492 0.200869 6.132693 13 6 0 6.156295 -0.162793 6.785870 14 1 0 6.122608 0.029602 7.862829 15 1 0 6.399425 -1.221152 6.639920 16 1 0 6.974507 0.435727 6.366728 17 6 0 4.441455 1.663695 6.416748 18 1 0 4.356244 1.840063 7.493792 19 1 0 5.210091 2.343379 6.028647 20 1 0 3.486056 1.944068 5.958353 21 1 0 4.047163 -0.446393 6.580231 22 1 0 5.350891 -1.059122 4.443883 23 1 0 5.564793 0.642790 4.144745 24 1 0 2.271011 -0.698815 5.409465 25 1 0 0.264263 -0.749127 3.996099 26 1 0 -0.768686 -0.448410 1.962045 27 1 0 -1.022861 -0.000047 -0.358382 28 1 0 0.356204 1.118986 -0.258982 29 1 0 0.638966 -0.580197 -0.611163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482551 0.000000 3 C 2.556659 1.373721 0.000000 4 C 3.835750 2.418940 1.435476 0.000000 5 C 4.998636 3.681194 2.446331 1.375315 0.000000 6 C 5.262431 4.208545 2.835613 2.425507 1.416818 7 C 4.416807 3.702726 2.432100 2.802289 2.445732 8 C 3.048641 2.469895 1.436573 2.463660 2.822351 9 H 2.735085 2.731088 2.188394 3.451172 3.907991 10 H 5.078695 4.594258 3.420119 3.887960 3.423777 11 C 6.727510 5.711388 4.337992 3.821172 2.567969 12 C 7.808968 6.641741 5.307891 4.461472 3.103519 13 C 9.176800 8.055831 6.701711 5.895931 4.522654 14 H 9.978030 8.788383 7.463659 6.532715 5.170289 15 H 9.326194 8.211703 6.868903 6.063212 4.711233 16 H 9.457796 8.453739 7.083856 6.458399 5.117819 17 C 7.971721 6.838689 5.581865 4.798405 3.613991 18 H 8.855158 7.656983 6.449239 5.528406 4.367989 19 H 8.287818 7.294409 6.029826 5.465175 4.330270 20 H 7.159103 6.017381 4.844072 4.082686 3.092579 21 H 7.759295 6.471728 5.204510 4.127030 2.794943 22 H 7.059252 6.084662 4.739204 4.257945 3.063548 23 H 6.965787 6.121208 4.768592 4.517966 3.400973 24 H 5.938739 4.546242 3.425266 2.128790 1.082808 25 H 4.116313 2.635047 2.178916 1.086833 2.138878 26 H 2.202284 1.090172 2.095697 2.560876 3.933842 27 H 1.090406 2.138737 3.435141 4.549985 5.816776 28 H 1.099250 2.136372 2.895595 4.236310 5.268551 29 H 1.099368 2.137180 2.895463 4.222405 5.258541 6 7 8 9 10 6 C 0.000000 7 C 1.426488 0.000000 8 C 2.439503 1.369722 0.000000 9 H 3.423433 2.132691 1.085644 0.000000 10 H 2.167585 1.085916 2.130324 2.456271 0.000000 11 C 1.503834 2.515038 3.788563 4.647503 2.684091 12 C 2.629988 3.874162 5.033675 5.970105 4.138560 13 C 3.916843 5.028404 6.294852 7.160446 5.055929 14 H 4.768668 5.961982 7.179616 8.084909 6.056540 15 H 4.132668 5.223270 6.471279 7.329470 5.249172 16 H 4.258234 5.137703 6.473810 7.227395 4.941267 17 C 3.245278 4.300892 5.341033 6.223973 4.556657 18 H 4.220476 5.353376 6.343019 7.254923 5.647226 19 H 3.657193 4.438557 5.554032 6.306215 4.448086 20 H 2.955028 3.922291 4.750824 5.641679 4.353507 21 H 2.824786 4.225482 5.212287 6.234608 4.709709 22 H 2.094892 2.925018 4.160396 4.961895 2.987077 23 H 2.115121 2.579300 3.934946 4.610597 2.327665 24 H 2.169742 3.430823 3.905141 4.990783 4.322121 25 H 3.412620 3.889015 3.446605 4.349213 4.974754 26 H 4.764827 4.527722 3.422607 3.805999 5.499859 27 H 6.232519 5.472833 4.111270 3.821530 6.164651 28 H 5.347920 4.363106 3.043576 2.524981 4.888309 29 H 5.350705 4.378814 3.062928 2.565016 4.912387 11 12 13 14 15 11 C 0.000000 12 C 1.542409 0.000000 13 C 2.519452 1.536883 0.000000 14 H 3.478263 2.176347 1.094528 0.000000 15 H 2.778964 2.189659 1.095690 1.771022 0.000000 16 H 2.778277 2.186301 1.096985 1.768894 1.774993 17 C 2.540482 1.535891 2.532388 2.754576 3.493679 18 H 3.495425 2.179134 2.784380 2.556169 3.778191 19 H 2.819952 2.181391 2.783808 3.090385 3.807105 20 H 2.795420 2.198005 3.500546 3.774072 4.355556 21 H 2.164434 1.098407 2.138026 2.485780 2.477287 22 H 1.105501 2.174501 2.633815 3.670158 2.438904 23 H 1.099575 2.170641 2.823894 3.809371 3.224405 24 H 2.795557 2.792257 4.156590 4.624326 4.339431 25 H 4.703957 5.114979 6.545429 7.062452 6.697224 26 H 6.250766 6.998327 8.444301 9.085025 8.594269 27 H 7.718588 8.731406 10.129516 10.892517 10.274126 28 H 6.755978 7.846265 9.214877 10.020080 9.465285 29 H 6.749389 7.969713 9.237491 10.111910 9.282883 16 17 18 19 20 16 H 0.000000 17 C 2.815450 0.000000 18 H 3.177693 1.094711 0.000000 19 H 2.620420 1.096994 1.768907 0.000000 20 H 3.822454 1.096139 1.767942 1.771070 0.000000 21 H 3.064810 2.152827 2.481533 3.072373 2.532958 22 H 2.927121 3.483246 4.323950 3.756104 3.845826 23 H 2.639580 2.732422 3.756351 2.562597 3.050188 24 H 4.932181 3.362573 3.890825 4.275105 2.960142 25 H 7.214647 5.397238 5.973447 6.177059 4.635050 26 H 8.952093 7.172930 7.880498 7.750943 6.308507 27 H 10.458246 8.861668 9.694195 9.226889 8.000691 28 H 9.389825 7.845467 8.753616 8.037017 7.009422 29 H 9.479565 8.299729 9.239379 8.574938 7.591862 21 22 23 24 25 21 H 0.000000 22 H 2.576650 0.000000 23 H 3.069383 1.741190 0.000000 24 H 2.142225 3.247743 3.774708 0.000000 25 H 4.591265 5.115701 5.482257 2.455030 0.000000 26 H 6.672335 6.631871 6.787330 4.602952 2.301041 27 H 8.605157 8.050349 8.005534 6.678767 4.602099 28 H 7.927700 7.197777 6.837322 6.253173 4.648012 29 H 7.959262 6.927128 6.955438 6.239038 4.625560 26 27 28 29 26 H 0.000000 27 H 2.376977 0.000000 28 H 2.941950 1.778745 0.000000 29 H 2.936026 1.778241 1.758183 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.754833 0.263926 0.266379 2 6 0 -3.605796 -0.628073 -0.019997 3 6 0 -2.280590 -0.272900 -0.089216 4 6 0 -1.309669 -1.279083 -0.414025 5 6 0 0.029046 -0.973004 -0.489178 6 6 0 0.482034 0.347051 -0.244987 7 6 0 -0.478355 1.351857 0.075770 8 6 0 -1.815435 1.064644 0.152337 9 1 0 -2.527700 1.846022 0.398814 10 1 0 -0.130526 2.363664 0.261440 11 6 0 1.926570 0.751696 -0.350329 12 6 0 3.027224 -0.291167 -0.067446 13 6 0 4.385386 0.240574 -0.551859 14 1 0 5.175117 -0.491374 -0.355472 15 1 0 4.375083 0.444768 -1.628305 16 1 0 4.654933 1.168010 -0.031682 17 6 0 3.078688 -0.655102 1.423817 18 1 0 3.833195 -1.426353 1.608976 19 1 0 3.343176 0.220506 2.029417 20 1 0 2.118377 -1.036174 1.790022 21 1 0 2.810411 -1.202576 -0.640878 22 1 0 2.053886 1.148829 -1.374149 23 1 0 2.076557 1.625228 0.300447 24 1 0 0.741686 -1.751564 -0.730967 25 1 0 -1.648816 -2.294941 -0.599007 26 1 0 -3.830861 -1.678075 -0.207925 27 1 0 -5.698103 -0.283029 0.258200 28 1 0 -4.638105 0.748758 1.246003 29 1 0 -4.813926 1.075798 -0.472526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8830305 0.3810437 0.3629887 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 657.3381760346 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.49D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999017 0.044326 -0.000149 0.000293 Ang= 5.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.262662868 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801735 0.001004445 -0.000967125 2 6 -0.007106644 -0.001747006 -0.004442467 3 6 0.006774250 0.000713451 0.004635670 4 6 0.000737332 0.000519191 0.001567845 5 6 0.000276667 0.000060721 0.000267506 6 6 0.000418426 0.001064491 -0.000517023 7 6 0.000505573 -0.000109455 0.000628656 8 6 0.000520204 -0.000468433 -0.000459730 9 1 0.000111351 0.000065468 0.000361991 10 1 -0.000082209 0.000183598 0.000071661 11 6 0.001502828 0.000472955 -0.002661436 12 6 -0.000652074 0.000386142 0.001643751 13 6 -0.000335712 -0.000023033 -0.000843839 14 1 0.000006836 -0.000022743 -0.000126470 15 1 0.000377013 -0.000061315 0.000175878 16 1 -0.000036592 -0.000116959 0.000037504 17 6 -0.000661823 0.000188746 -0.000412991 18 1 0.000131377 -0.000124388 -0.000108980 19 1 -0.000029810 -0.000019707 0.000024853 20 1 -0.000617964 0.000239030 -0.000099870 21 1 -0.000041126 -0.000658526 0.000029881 22 1 -0.001239234 -0.000465455 0.000615524 23 1 0.000510741 -0.000736133 0.000695029 24 1 0.000404623 -0.000300588 0.000811087 25 1 0.000107890 0.000007420 -0.000036508 26 1 -0.000351773 -0.000107866 -0.000529875 27 1 0.000083473 0.000167554 -0.000338844 28 1 -0.000289257 -0.000065032 -0.000238370 29 1 -0.000222631 -0.000046573 0.000216692 ------------------------------------------------------------------- Cartesian Forces: Max 0.007106644 RMS 0.001401674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010732453 RMS 0.001082364 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -6.51D-04 DEPred=-9.38D-04 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.4000D+00 9.9651D-01 Trust test= 6.95D-01 RLast= 3.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00260 0.00602 0.01279 0.01367 0.01736 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01770 Eigenvalues --- 0.01851 0.03254 0.03585 0.04425 0.04867 Eigenvalues --- 0.05002 0.05306 0.05376 0.05445 0.05496 Eigenvalues --- 0.06802 0.07008 0.10339 0.13465 0.15131 Eigenvalues --- 0.15428 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.16067 0.16076 0.16622 0.16961 Eigenvalues --- 0.20541 0.21983 0.22834 0.23515 0.23805 Eigenvalues --- 0.24872 0.26494 0.27935 0.28455 0.28503 Eigenvalues --- 0.28789 0.33474 0.34558 0.34784 0.34794 Eigenvalues --- 0.34803 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34928 0.36951 0.38325 Eigenvalues --- 0.40288 0.40827 0.41601 0.41773 0.52748 Eigenvalues --- 0.64932 RFO step: Lambda=-8.00720853D-04 EMin= 1.78340132D-03 Quartic linear search produced a step of -0.20475. Iteration 1 RMS(Cart)= 0.08887580 RMS(Int)= 0.00237490 Iteration 2 RMS(Cart)= 0.00411618 RMS(Int)= 0.00004679 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00004663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80162 0.00161 0.00228 -0.00189 0.00039 2.80200 R2 2.06057 0.00001 0.00001 -0.00007 -0.00006 2.06051 R3 2.07728 -0.00010 -0.00027 0.00062 0.00035 2.07763 R4 2.07750 -0.00021 -0.00032 0.00057 0.00025 2.07775 R5 2.59596 0.01073 0.01084 -0.00195 0.00889 2.60484 R6 2.06013 0.00006 0.00009 -0.00001 0.00008 2.06021 R7 2.71266 0.00155 0.00016 0.00156 0.00172 2.71438 R8 2.71473 0.00121 0.00020 0.00060 0.00081 2.71554 R9 2.59897 -0.00020 0.00177 -0.00456 -0.00279 2.59618 R10 2.05382 -0.00011 -0.00002 0.00000 -0.00002 2.05380 R11 2.67740 -0.00056 0.00055 0.00014 0.00069 2.67809 R12 2.04621 0.00083 -0.00062 0.00129 0.00067 2.04688 R13 2.69567 -0.00065 0.00045 -0.00178 -0.00133 2.69434 R14 2.84183 -0.00148 0.00303 -0.00731 -0.00428 2.83756 R15 2.58840 0.00068 0.00140 -0.00215 -0.00075 2.58765 R16 2.05208 -0.00005 0.00013 -0.00044 -0.00031 2.05177 R17 2.05157 -0.00033 -0.00008 -0.00014 -0.00021 2.05136 R18 2.91473 0.00036 0.00108 0.00074 0.00182 2.91656 R19 2.08909 -0.00021 -0.00022 0.00036 0.00014 2.08923 R20 2.07790 -0.00046 -0.00013 -0.00073 -0.00085 2.07704 R21 2.90429 -0.00026 0.00222 -0.00807 -0.00585 2.89844 R22 2.90241 0.00045 -0.00009 0.00288 0.00279 2.90520 R23 2.07569 0.00043 -0.00073 0.00277 0.00205 2.07774 R24 2.06836 -0.00013 0.00001 -0.00019 -0.00018 2.06818 R25 2.07055 0.00012 -0.00002 0.00005 0.00003 2.07058 R26 2.07300 -0.00011 -0.00017 0.00025 0.00008 2.07308 R27 2.06870 -0.00014 -0.00004 -0.00001 -0.00005 2.06866 R28 2.07302 -0.00004 -0.00011 0.00016 0.00004 2.07306 R29 2.07140 0.00064 -0.00094 0.00105 0.00011 2.07152 A1 1.94680 0.00046 0.00028 0.00082 0.00109 1.94790 A2 1.93394 0.00041 -0.00013 0.00278 0.00265 1.93659 A3 1.93495 -0.00034 -0.00034 -0.00012 -0.00046 1.93448 A4 1.89629 -0.00045 -0.00038 -0.00044 -0.00083 1.89547 A5 1.89536 -0.00016 -0.00029 -0.00009 -0.00038 1.89497 A6 1.85351 0.00005 0.00090 -0.00320 -0.00230 1.85122 A7 2.21660 0.00111 0.00005 0.00245 0.00218 2.21879 A8 2.04069 -0.00119 -0.00078 -0.00190 -0.00299 2.03769 A9 2.02583 0.00009 0.00074 -0.00007 0.00035 2.02618 A10 2.07449 0.00049 0.00042 0.00094 0.00136 2.07585 A11 2.14672 0.00045 0.00049 -0.00067 -0.00018 2.14655 A12 2.06197 -0.00094 -0.00092 -0.00026 -0.00118 2.06079 A13 2.11151 0.00028 0.00081 -0.00085 -0.00005 2.11146 A14 2.07443 -0.00013 -0.00038 -0.00013 -0.00052 2.07392 A15 2.09724 -0.00015 -0.00044 0.00100 0.00055 2.09780 A16 2.10499 -0.00007 -0.00007 0.00061 0.00054 2.10553 A17 2.08611 0.00049 -0.00028 0.00189 0.00160 2.08771 A18 2.09206 -0.00041 0.00033 -0.00245 -0.00212 2.08994 A19 2.07121 0.00080 -0.00073 0.00115 0.00042 2.07163 A20 2.14807 -0.00294 0.00321 -0.01112 -0.00791 2.14016 A21 2.06340 0.00214 -0.00237 0.00931 0.00693 2.07033 A22 2.12008 -0.00034 0.00047 -0.00125 -0.00078 2.11931 A23 2.07044 0.00016 -0.00034 0.00063 0.00028 2.07073 A24 2.09266 0.00018 -0.00013 0.00062 0.00049 2.09315 A25 2.09660 0.00028 0.00043 0.00061 0.00104 2.09764 A26 2.08963 0.00003 0.00003 -0.00107 -0.00104 2.08859 A27 2.09695 -0.00030 -0.00046 0.00046 0.00000 2.09695 A28 2.08367 -0.00356 0.00456 -0.01639 -0.01186 2.07180 A29 1.84643 0.00105 -0.00080 -0.00022 -0.00110 1.84533 A30 1.87898 0.00170 -0.00203 0.01256 0.01055 1.88953 A31 1.90769 0.00059 -0.00079 -0.00316 -0.00401 1.90368 A32 1.90842 0.00076 -0.00147 0.00451 0.00308 1.91150 A33 1.82040 -0.00014 0.00002 0.00535 0.00538 1.82578 A34 1.91652 -0.00052 0.00091 -0.00187 -0.00096 1.91556 A35 1.94142 -0.00037 0.00061 -0.00293 -0.00233 1.93909 A36 1.90119 0.00022 0.00044 -0.00385 -0.00341 1.89778 A37 1.93736 0.00090 -0.00082 0.00613 0.00531 1.94266 A38 1.87231 -0.00001 -0.00044 0.00321 0.00277 1.87509 A39 1.89324 -0.00021 -0.00075 -0.00063 -0.00139 1.89185 A40 1.92804 -0.00011 0.00076 -0.00274 -0.00199 1.92606 A41 1.94532 0.00059 0.00034 0.00057 0.00091 1.94622 A42 1.93927 -0.00003 -0.00067 0.00186 0.00119 1.94046 A43 1.88356 -0.00021 -0.00033 0.00093 0.00060 1.88415 A44 1.87864 0.00000 -0.00007 -0.00050 -0.00056 1.87807 A45 1.88663 -0.00026 -0.00004 -0.00013 -0.00017 1.88646 A46 1.93292 -0.00025 -0.00089 0.00167 0.00078 1.93370 A47 1.93367 0.00002 -0.00160 0.00542 0.00381 1.93748 A48 1.95778 0.00024 0.00150 -0.00380 -0.00230 1.95549 A49 1.87842 0.00004 0.00048 -0.00136 -0.00088 1.87754 A50 1.87799 -0.00001 0.00028 -0.00163 -0.00135 1.87664 A51 1.87998 -0.00004 0.00027 -0.00046 -0.00020 1.87978 D1 3.13970 0.00010 0.00132 0.02771 0.02901 -3.11447 D2 0.01118 -0.00017 -0.00219 -0.01832 -0.02049 -0.00932 D3 -1.02841 0.00013 0.00093 0.02963 0.03054 -0.99786 D4 2.12625 -0.00014 -0.00258 -0.01640 -0.01896 2.10729 D5 1.02513 0.00023 0.00174 0.02734 0.02907 1.05420 D6 -2.10340 -0.00004 -0.00177 -0.01869 -0.02044 -2.12384 D7 -3.11421 -0.00056 -0.00904 -0.09891 -0.10797 3.06100 D8 0.03007 -0.00059 -0.00822 -0.10286 -0.11111 -0.08104 D9 0.01441 -0.00030 -0.00556 -0.05323 -0.05876 -0.04435 D10 -3.12449 -0.00033 -0.00474 -0.05718 -0.06190 3.09679 D11 -3.13650 -0.00014 0.00072 -0.00801 -0.00729 3.13939 D12 0.00255 -0.00001 -0.00067 0.00144 0.00077 0.00332 D13 0.00253 -0.00011 -0.00006 -0.00425 -0.00430 -0.00177 D14 3.14158 0.00002 -0.00145 0.00521 0.00376 -3.13784 D15 3.13433 0.00008 -0.00101 0.00623 0.00522 3.13955 D16 -0.00395 0.00013 -0.00034 0.00636 0.00602 0.00207 D17 -0.00459 0.00005 -0.00020 0.00230 0.00210 -0.00249 D18 3.14031 0.00010 0.00047 0.00243 0.00290 -3.13997 D19 0.00151 0.00007 -0.00060 0.00465 0.00405 0.00556 D20 3.13600 0.00016 -0.00278 0.01416 0.01139 -3.13580 D21 -3.13751 -0.00006 0.00081 -0.00493 -0.00412 3.14155 D22 -0.00302 0.00003 -0.00137 0.00459 0.00322 0.00019 D23 -0.00351 0.00003 0.00146 -0.00302 -0.00155 -0.00507 D24 -3.11020 0.00000 -0.00572 0.01967 0.01393 -3.09627 D25 -3.13798 -0.00006 0.00366 -0.01258 -0.00891 3.13629 D26 0.03852 -0.00009 -0.00353 0.01010 0.00657 0.04509 D27 0.00142 -0.00009 -0.00174 0.00110 -0.00064 0.00077 D28 -3.14013 -0.00011 -0.00222 0.00177 -0.00045 -3.14058 D29 3.10981 -0.00016 0.00509 -0.02088 -0.01579 3.09402 D30 -0.03173 -0.00018 0.00462 -0.02021 -0.01560 -0.04733 D31 -0.50791 0.00014 0.02802 -0.12645 -0.09845 -0.60636 D32 1.64948 -0.00069 0.02954 -0.14261 -0.11308 1.53640 D33 -2.69525 0.00034 0.02835 -0.13130 -0.10294 -2.79819 D34 2.66844 0.00014 0.02087 -0.10371 -0.08285 2.58559 D35 -1.45736 -0.00069 0.02238 -0.11987 -0.09748 -1.55484 D36 0.48110 0.00034 0.02120 -0.10856 -0.08735 0.39375 D37 0.00265 0.00005 0.00112 -0.00082 0.00030 0.00295 D38 3.14092 0.00000 0.00044 -0.00095 -0.00051 3.14041 D39 -3.13899 0.00007 0.00160 -0.00150 0.00010 -3.13888 D40 -0.00072 0.00002 0.00093 -0.00163 -0.00070 -0.00143 D41 2.90928 -0.00010 0.00539 0.08248 0.08789 2.99717 D42 -1.22235 0.00043 0.00540 0.08696 0.09238 -1.12997 D43 0.86361 0.00009 0.00514 0.08192 0.08708 0.95069 D44 0.78202 0.00065 0.00370 0.09807 0.10175 0.88377 D45 2.93358 0.00118 0.00371 0.10255 0.10623 3.03981 D46 -1.26365 0.00084 0.00344 0.09751 0.10093 -1.16271 D47 -1.20068 0.00010 0.00487 0.09099 0.09587 -1.10481 D48 0.95088 0.00062 0.00488 0.09547 0.10036 1.05123 D49 3.03684 0.00028 0.00462 0.09043 0.09505 3.13189 D50 3.14081 -0.00012 0.00052 -0.00506 -0.00454 3.13627 D51 -1.04844 -0.00007 0.00083 -0.00535 -0.00452 -1.05296 D52 1.05699 -0.00002 0.00054 -0.00385 -0.00331 1.05369 D53 0.98687 0.00010 -0.00032 -0.00423 -0.00455 0.98233 D54 3.08081 0.00015 -0.00002 -0.00452 -0.00453 3.07628 D55 -1.09694 0.00019 -0.00030 -0.00302 -0.00331 -1.10026 D56 -1.07874 -0.00015 0.00130 -0.00884 -0.00755 -1.08629 D57 1.01519 -0.00010 0.00160 -0.00913 -0.00753 1.00766 D58 3.12063 -0.00005 0.00132 -0.00763 -0.00631 3.11431 D59 3.09967 0.00014 0.00137 0.00222 0.00360 3.10327 D60 -1.10042 0.00004 0.00038 0.00511 0.00549 -1.09493 D61 1.00116 0.00017 0.00061 0.00571 0.00632 1.00748 D62 -1.04393 -0.00015 0.00239 0.00208 0.00447 -1.03945 D63 1.03917 -0.00025 0.00139 0.00498 0.00636 1.04553 D64 3.14074 -0.00012 0.00163 0.00557 0.00720 -3.13525 D65 1.00898 0.00023 0.00094 0.00915 0.01008 1.01907 D66 3.09208 0.00013 -0.00006 0.01204 0.01197 3.10405 D67 -1.08953 0.00026 0.00018 0.01264 0.01281 -1.07673 Item Value Threshold Converged? Maximum Force 0.010732 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.367259 0.001800 NO RMS Displacement 0.088637 0.001200 NO Predicted change in Energy=-5.187638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003670 0.213438 0.010755 2 6 0 0.157581 -0.201670 1.425875 3 6 0 1.310166 -0.170946 2.181292 4 6 0 1.239111 -0.522491 3.572181 5 6 0 2.362214 -0.508647 4.363307 6 6 0 3.620189 -0.139440 3.825164 7 6 0 3.698265 0.211196 2.445374 8 6 0 2.589824 0.197912 1.641489 9 1 0 2.672886 0.469788 0.593843 10 1 0 4.662626 0.493000 2.033735 11 6 0 4.885129 -0.163416 4.633908 12 6 0 4.814080 0.200198 6.132154 13 6 0 6.164511 -0.087550 6.800016 14 1 0 6.126731 0.172089 7.862534 15 1 0 6.434522 -1.146484 6.720480 16 1 0 6.967095 0.503874 6.342253 17 6 0 4.395979 1.666792 6.326561 18 1 0 4.309494 1.908430 7.390736 19 1 0 5.137462 2.348149 5.891358 20 1 0 3.428606 1.884209 5.859044 21 1 0 4.063849 -0.441540 6.616101 22 1 0 5.288303 -1.187539 4.529426 23 1 0 5.625135 0.478089 4.134975 24 1 0 2.284329 -0.782959 5.408259 25 1 0 0.277987 -0.806856 3.992373 26 1 0 -0.743108 -0.539470 1.938925 27 1 0 -1.027182 0.108293 -0.328667 28 1 0 0.313778 1.259024 -0.128311 29 1 0 0.651252 -0.385852 -0.645283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482756 0.000000 3 C 2.562403 1.378423 0.000000 4 C 3.840789 2.424720 1.436387 0.000000 5 C 5.002883 3.685532 2.445820 1.373838 0.000000 6 C 5.268154 4.213089 2.835404 2.424924 1.417185 7 C 4.424636 3.707598 2.432856 2.802753 2.445745 8 C 3.057405 2.474260 1.436999 2.463935 2.821227 9 H 2.744161 2.733110 2.188045 3.451206 3.906752 10 H 5.086892 4.598640 3.420758 3.888250 3.423754 11 C 6.733810 5.713375 4.335406 3.814399 2.560764 12 C 7.785354 6.632763 5.293815 4.456023 3.105307 13 C 9.172819 8.060870 6.701063 5.904884 4.535674 14 H 9.957108 8.786412 7.456104 6.540519 5.184552 15 H 9.392851 8.265924 6.914834 6.106835 4.748346 16 H 9.416023 8.428407 7.054773 6.444883 5.113351 17 C 7.829049 6.743285 5.484777 4.727090 3.566945 18 H 8.710754 7.567726 6.360667 5.469734 4.335838 19 H 8.092855 7.158306 5.895645 5.368081 4.265938 20 H 6.980268 5.890967 4.715646 3.976912 3.016650 21 H 7.781044 6.500378 5.227191 4.153450 2.824031 22 H 7.092846 6.076864 4.729987 4.213616 3.008403 23 H 6.977112 6.139662 4.780909 4.533774 3.416495 24 H 5.943674 4.551960 3.425912 2.128733 1.083162 25 H 4.119409 2.639633 2.179402 1.086823 2.137878 26 H 2.200542 1.090215 2.100115 2.568464 3.939746 27 H 1.090375 2.139662 3.441084 4.555281 5.820930 28 H 1.099434 2.138579 2.893418 4.209950 5.243604 29 H 1.099499 2.137131 2.910305 4.260429 5.294189 6 7 8 9 10 6 C 0.000000 7 C 1.425784 0.000000 8 C 2.438011 1.369325 0.000000 9 H 3.421985 2.132239 1.085531 0.000000 10 H 2.166996 1.085750 2.130127 2.456195 0.000000 11 C 1.501571 2.517669 3.788608 4.649418 2.690964 12 C 2.619720 3.851949 5.011327 5.943928 4.111656 13 C 3.914845 5.013434 6.282538 7.142735 5.030918 14 H 4.762369 5.936716 7.156240 8.053045 6.018429 15 H 4.161425 5.254229 6.510395 7.368712 5.271916 16 H 4.236905 5.094759 6.430497 7.175347 4.886105 17 C 3.181400 4.203471 5.231606 6.104582 4.458390 18 H 4.169198 5.264105 6.239950 7.137642 5.552081 19 H 3.572027 4.302635 5.401423 6.137267 4.306775 20 H 2.875505 3.811146 4.618975 5.504002 4.253382 21 H 2.842082 4.237296 5.227659 6.247631 4.714868 22 H 2.092152 2.971187 4.188251 5.007590 3.073134 23 H 2.120645 2.576589 3.938158 4.610365 2.311246 24 H 2.169061 3.430196 3.904355 4.989885 4.321085 25 H 3.412289 3.889465 3.446854 4.349180 4.975032 26 H 4.770354 4.532745 3.426461 3.807474 5.504265 27 H 6.238088 5.480487 4.119742 3.830431 6.172751 28 H 5.340227 4.379105 3.072220 2.590326 4.916677 29 H 5.372169 4.380972 3.054205 2.520825 4.903125 11 12 13 14 15 11 C 0.000000 12 C 1.543375 0.000000 13 C 2.516863 1.533787 0.000000 14 H 3.475366 2.172109 1.094434 0.000000 15 H 2.778637 2.187581 1.095706 1.771343 0.000000 16 H 2.774581 2.184452 1.097027 1.768487 1.774928 17 C 2.540473 1.537368 2.535662 2.754787 3.496477 18 H 3.496284 2.180984 2.788185 2.557308 3.781201 19 H 2.820073 2.185463 2.795196 3.098293 3.818673 20 H 2.795566 2.197731 3.501206 3.771632 4.354618 21 H 2.163549 1.099491 2.138204 2.487090 2.475466 22 H 1.105574 2.172427 2.670822 3.696100 2.473099 23 H 1.099123 2.173421 2.777286 3.773583 3.158984 24 H 2.783453 2.808961 4.180478 4.658286 4.367856 25 H 4.695886 5.115561 6.561359 7.081263 6.742465 26 H 6.251512 7.000901 8.458702 9.098909 8.645814 27 H 7.723755 8.710396 10.128026 10.875583 10.341274 28 H 6.752727 7.782497 9.167664 9.941099 9.495047 29 H 6.770897 7.975353 9.269169 10.132873 9.395703 16 17 18 19 20 16 H 0.000000 17 C 2.821925 0.000000 18 H 3.183541 1.094686 0.000000 19 H 2.636705 1.097017 1.768337 0.000000 20 H 3.828801 1.096199 1.767097 1.771010 0.000000 21 H 3.065556 2.153882 2.486516 3.075754 2.527010 22 H 2.994254 3.489002 4.327838 3.791925 3.829098 23 H 2.583331 2.779728 3.791671 2.611481 3.126393 24 H 4.945359 3.362086 3.908335 4.263519 2.937067 25 H 7.210001 5.340901 5.930827 6.097106 4.544523 26 H 8.940083 7.108386 7.825806 7.651221 6.216490 27 H 10.419506 8.725345 9.555615 9.039276 7.829156 28 H 9.311556 7.648269 8.539529 7.790414 6.778011 29 H 9.460821 8.175753 9.122723 8.386210 7.427863 21 22 23 24 25 21 H 0.000000 22 H 2.531801 0.000000 23 H 3.072348 1.744524 0.000000 24 H 2.177645 3.155929 3.791105 0.000000 25 H 4.620623 5.053377 5.501220 2.455751 0.000000 26 H 6.707637 6.596105 6.812678 4.610959 2.308848 27 H 8.628483 8.072521 8.019611 6.683768 4.605686 28 H 7.902028 7.240586 6.855362 6.221445 4.609683 29 H 8.023504 6.994466 6.952465 6.282516 4.671662 26 27 28 29 26 H 0.000000 27 H 2.375346 0.000000 28 H 2.936844 1.778341 0.000000 29 H 2.940403 1.778079 1.756919 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.731227 0.266185 0.362175 2 6 0 -3.602693 -0.607632 -0.039597 3 6 0 -2.270089 -0.263461 -0.115511 4 6 0 -1.306408 -1.280825 -0.430942 5 6 0 0.031995 -0.983839 -0.519861 6 6 0 0.495295 0.336477 -0.295070 7 6 0 -0.455513 1.351478 0.018933 8 6 0 -1.793537 1.073894 0.106626 9 1 0 -2.499242 1.862576 0.348161 10 1 0 -0.099751 2.362914 0.190052 11 6 0 1.939498 0.722600 -0.436139 12 6 0 3.023025 -0.302002 -0.038434 13 6 0 4.405131 0.217667 -0.453441 14 1 0 5.182071 -0.499517 -0.170958 15 1 0 4.467157 0.373809 -1.536189 16 1 0 4.635928 1.169041 0.041624 17 6 0 2.970045 -0.607272 1.467389 18 1 0 3.714623 -1.363041 1.737116 19 1 0 3.181761 0.292146 2.058717 20 1 0 1.988698 -0.985825 1.776112 21 1 0 2.843820 -1.236974 -0.588517 22 1 0 2.074062 0.996635 -1.498726 23 1 0 2.100743 1.660081 0.114498 24 1 0 0.739030 -1.767124 -0.764413 25 1 0 -1.653810 -2.295850 -0.604784 26 1 0 -3.843849 -1.645324 -0.271131 27 1 0 -5.678242 -0.274253 0.359291 28 1 0 -4.568025 0.682439 1.366592 29 1 0 -4.818113 1.128648 -0.314217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8575276 0.3837368 0.3666874 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.1917205745 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.50D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010821 0.002364 0.001612 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.263042074 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351391 -0.001584543 -0.001840347 2 6 -0.004939333 0.003235257 -0.001027863 3 6 0.004353453 -0.000650296 0.002369985 4 6 -0.000029180 -0.002251062 -0.000293482 5 6 0.000801775 0.000520017 0.000958230 6 6 0.000421069 -0.000143527 -0.001629828 7 6 0.000949635 0.000363512 0.001357225 8 6 -0.001284162 0.001393306 -0.000608085 9 1 0.000187401 -0.000273995 0.000155887 10 1 0.000001905 -0.000057215 -0.000023139 11 6 0.001907038 -0.000456536 -0.002501627 12 6 -0.002348187 0.001672095 0.001186800 13 6 0.000390782 -0.000199381 -0.000198002 14 1 0.000127603 -0.000186801 0.000069810 15 1 0.000385662 0.000004602 0.000148050 16 1 -0.000067477 -0.000084209 0.000053662 17 6 -0.000173622 -0.000185386 -0.000116406 18 1 0.000236246 -0.000246691 -0.000037481 19 1 0.000146892 -0.000218696 -0.000047342 20 1 -0.000498638 0.000230335 0.000004813 21 1 0.000261316 -0.000174221 -0.000209349 22 1 -0.000782243 -0.000121667 0.000825122 23 1 -0.000126157 -0.000414288 0.000745584 24 1 0.000223964 0.000136518 0.000811936 25 1 0.000092483 0.000034897 -0.000007921 26 1 -0.000185899 0.000138228 -0.000156060 27 1 0.000076581 -0.000171078 -0.000248333 28 1 -0.000120763 -0.000292373 0.000607949 29 1 -0.000359534 -0.000016803 -0.000349787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004939333 RMS 0.001116440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005951215 RMS 0.000737812 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.79D-04 DEPred=-5.19D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 2.4000D+00 1.2688D+00 Trust test= 7.31D-01 RLast= 4.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00237 0.00237 0.00238 0.00239 Eigenvalues --- 0.00437 0.01240 0.01303 0.01341 0.01738 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01843 Eigenvalues --- 0.02074 0.03289 0.03585 0.04456 0.04848 Eigenvalues --- 0.04981 0.05313 0.05367 0.05422 0.05503 Eigenvalues --- 0.06792 0.06998 0.10169 0.13387 0.15208 Eigenvalues --- 0.15428 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16054 Eigenvalues --- 0.16060 0.16068 0.16236 0.16724 0.16942 Eigenvalues --- 0.20475 0.21978 0.22747 0.23493 0.23788 Eigenvalues --- 0.24688 0.25523 0.27961 0.28387 0.28508 Eigenvalues --- 0.28802 0.32654 0.34477 0.34733 0.34788 Eigenvalues --- 0.34796 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34836 0.34860 0.35599 0.38303 Eigenvalues --- 0.38764 0.40653 0.41002 0.41776 0.42368 Eigenvalues --- 0.62663 RFO step: Lambda=-1.40457307D-03 EMin= 9.36690282D-04 Quartic linear search produced a step of -0.13867. Iteration 1 RMS(Cart)= 0.08326740 RMS(Int)= 0.00230181 Iteration 2 RMS(Cart)= 0.00409633 RMS(Int)= 0.00017466 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00017461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80200 0.00118 -0.00005 0.00719 0.00714 2.80914 R2 2.06051 0.00002 0.00001 0.00001 0.00002 2.06053 R3 2.07763 -0.00039 -0.00005 -0.00085 -0.00090 2.07673 R4 2.07775 0.00001 -0.00003 -0.00037 -0.00040 2.07735 R5 2.60484 0.00595 -0.00123 0.04304 0.04180 2.64665 R6 2.06021 0.00004 -0.00001 0.00012 0.00011 2.06032 R7 2.71438 0.00084 -0.00024 0.00350 0.00327 2.71764 R8 2.71554 0.00052 -0.00011 0.00159 0.00148 2.71702 R9 2.59618 0.00077 0.00039 -0.00040 -0.00001 2.59616 R10 2.05380 -0.00009 0.00000 -0.00031 -0.00031 2.05349 R11 2.67809 -0.00021 -0.00010 0.00080 0.00071 2.67880 R12 2.04688 0.00073 -0.00009 0.00190 0.00181 2.04869 R13 2.69434 -0.00060 0.00018 -0.00320 -0.00302 2.69133 R14 2.83756 -0.00049 0.00059 -0.00290 -0.00231 2.83525 R15 2.58765 0.00155 0.00010 0.00383 0.00393 2.59158 R16 2.05177 0.00000 0.00004 -0.00035 -0.00030 2.05147 R17 2.05136 -0.00020 0.00003 -0.00099 -0.00096 2.05040 R18 2.91656 0.00105 -0.00025 0.00696 0.00671 2.92326 R19 2.08923 -0.00025 -0.00002 -0.00127 -0.00129 2.08795 R20 2.07704 -0.00067 0.00012 -0.00305 -0.00293 2.07411 R21 2.89844 0.00086 0.00081 -0.00350 -0.00269 2.89575 R22 2.90520 -0.00035 -0.00039 0.00425 0.00386 2.90907 R23 2.07774 -0.00017 -0.00028 0.00171 0.00143 2.07916 R24 2.06818 0.00002 0.00002 -0.00037 -0.00035 2.06783 R25 2.07058 0.00008 0.00000 0.00016 0.00016 2.07074 R26 2.07308 -0.00012 -0.00001 -0.00054 -0.00055 2.07253 R27 2.06866 -0.00011 0.00001 -0.00049 -0.00048 2.06818 R28 2.07306 -0.00002 -0.00001 -0.00030 -0.00030 2.07276 R29 2.07152 0.00048 -0.00002 0.00015 0.00013 2.07165 A1 1.94790 0.00025 -0.00015 0.00250 0.00235 1.95024 A2 1.93659 -0.00089 -0.00037 -0.00052 -0.00088 1.93570 A3 1.93448 0.00067 0.00006 0.00071 0.00077 1.93526 A4 1.89547 0.00022 0.00011 -0.00111 -0.00100 1.89447 A5 1.89497 -0.00048 0.00005 -0.00246 -0.00241 1.89256 A6 1.85122 0.00024 0.00032 0.00071 0.00102 1.85224 A7 2.21879 0.00053 -0.00030 0.00423 0.00275 2.22154 A8 2.03769 -0.00049 0.00041 -0.00489 -0.00564 2.03205 A9 2.02618 -0.00002 -0.00005 0.00324 0.00200 2.02818 A10 2.07585 0.00020 -0.00019 0.00275 0.00256 2.07841 A11 2.14655 0.00015 0.00002 -0.00032 -0.00030 2.14625 A12 2.06079 -0.00035 0.00016 -0.00244 -0.00228 2.05851 A13 2.11146 0.00005 0.00001 0.00049 0.00049 2.11195 A14 2.07392 0.00000 0.00007 -0.00026 -0.00018 2.07373 A15 2.09780 -0.00006 -0.00008 -0.00023 -0.00030 2.09750 A16 2.10553 -0.00009 -0.00008 0.00003 -0.00007 2.10546 A17 2.08771 0.00038 -0.00022 0.00342 0.00317 2.09089 A18 2.08994 -0.00030 0.00029 -0.00345 -0.00318 2.08676 A19 2.07163 0.00060 -0.00006 0.00200 0.00194 2.07356 A20 2.14016 -0.00270 0.00110 -0.01557 -0.01447 2.12569 A21 2.07033 0.00211 -0.00096 0.01345 0.01250 2.08283 A22 2.11931 -0.00031 0.00011 -0.00190 -0.00180 2.11750 A23 2.07073 0.00017 -0.00004 0.00124 0.00120 2.07193 A24 2.09315 0.00014 -0.00007 0.00067 0.00060 2.09375 A25 2.09764 0.00010 -0.00014 0.00188 0.00173 2.09937 A26 2.08859 0.00012 0.00014 0.00003 0.00018 2.08876 A27 2.09695 -0.00021 0.00000 -0.00190 -0.00190 2.09505 A28 2.07180 -0.00243 0.00165 -0.02245 -0.02091 2.05089 A29 1.84533 0.00084 0.00015 -0.00288 -0.00304 1.84229 A30 1.88953 0.00127 -0.00146 0.02126 0.01984 1.90937 A31 1.90368 0.00017 0.00056 -0.00897 -0.00863 1.89505 A32 1.91150 0.00037 -0.00043 0.00389 0.00359 1.91509 A33 1.82578 0.00006 -0.00075 0.01320 0.01245 1.83823 A34 1.91556 -0.00059 0.00013 -0.00486 -0.00473 1.91082 A35 1.93909 0.00040 0.00032 -0.00040 -0.00006 1.93903 A36 1.89778 -0.00002 0.00047 -0.00446 -0.00398 1.89379 A37 1.94266 0.00017 -0.00074 0.00648 0.00574 1.94840 A38 1.87509 0.00012 -0.00038 0.00259 0.00218 1.87727 A39 1.89185 -0.00009 0.00019 0.00057 0.00076 1.89261 A40 1.92606 0.00017 0.00028 -0.00137 -0.00110 1.92496 A41 1.94622 0.00053 -0.00013 0.00453 0.00440 1.95062 A42 1.94046 -0.00011 -0.00016 -0.00022 -0.00039 1.94007 A43 1.88415 -0.00034 -0.00008 -0.00074 -0.00082 1.88333 A44 1.87807 -0.00005 0.00008 -0.00093 -0.00085 1.87723 A45 1.88646 -0.00024 0.00002 -0.00147 -0.00144 1.88502 A46 1.93370 -0.00044 -0.00011 -0.00283 -0.00294 1.93077 A47 1.93748 -0.00038 -0.00053 0.00104 0.00051 1.93799 A48 1.95549 0.00046 0.00032 0.00244 0.00275 1.95824 A49 1.87754 0.00025 0.00012 -0.00100 -0.00088 1.87666 A50 1.87664 0.00004 0.00019 -0.00085 -0.00066 1.87598 A51 1.87978 0.00009 0.00003 0.00112 0.00114 1.88093 D1 -3.11447 -0.00038 -0.00402 -0.04426 -0.04820 3.12052 D2 -0.00932 0.00046 0.00284 0.04518 0.04794 0.03862 D3 -0.99786 -0.00055 -0.00424 -0.04433 -0.04847 -1.04634 D4 2.10729 0.00030 0.00263 0.04512 0.04766 2.15495 D5 1.05420 -0.00040 -0.00403 -0.04332 -0.04727 1.00693 D6 -2.12384 0.00045 0.00283 0.04612 0.04887 -2.07497 D7 3.06100 0.00158 0.01497 0.14442 0.15950 -3.06269 D8 -0.08104 0.00151 0.01541 0.13755 0.15305 0.07201 D9 -0.04435 0.00075 0.00815 0.05563 0.06368 0.01933 D10 3.09679 0.00068 0.00858 0.04876 0.05724 -3.12916 D11 3.13939 0.00027 0.00101 -0.00156 -0.00055 3.13885 D12 0.00332 -0.00009 -0.00011 -0.00253 -0.00263 0.00069 D13 -0.00177 0.00033 0.00060 0.00497 0.00557 0.00380 D14 -3.13784 -0.00003 -0.00052 0.00400 0.00349 -3.13436 D15 3.13955 0.00003 -0.00072 0.00819 0.00746 -3.13618 D16 0.00207 -0.00014 -0.00084 0.00477 0.00393 0.00600 D17 -0.00249 -0.00003 -0.00029 0.00138 0.00109 -0.00140 D18 -3.13997 -0.00020 -0.00040 -0.00204 -0.00244 3.14078 D19 0.00556 -0.00045 -0.00056 -0.01045 -0.01101 -0.00545 D20 -3.13580 -0.00038 -0.00158 0.00402 0.00247 -3.13333 D21 3.14155 -0.00008 0.00057 -0.00946 -0.00889 3.13266 D22 0.00019 -0.00001 -0.00045 0.00501 0.00459 0.00478 D23 -0.00507 0.00027 0.00022 0.00945 0.00966 0.00460 D24 -3.09627 -0.00001 -0.00193 0.01190 0.00997 -3.08630 D25 3.13629 0.00020 0.00124 -0.00504 -0.00378 3.13251 D26 0.04509 -0.00009 -0.00091 -0.00259 -0.00348 0.04161 D27 0.00077 0.00002 0.00009 -0.00308 -0.00299 -0.00222 D28 -3.14058 -0.00002 0.00006 -0.00573 -0.00567 3.13694 D29 3.09402 0.00016 0.00219 -0.00628 -0.00407 3.08995 D30 -0.04733 0.00012 0.00216 -0.00892 -0.00675 -0.05408 D31 -0.60636 0.00011 0.01365 -0.09758 -0.08400 -0.69036 D32 1.53640 -0.00063 0.01568 -0.12735 -0.11165 1.42474 D33 -2.79819 0.00038 0.01428 -0.10442 -0.09009 -2.88828 D34 2.58559 -0.00014 0.01149 -0.09481 -0.08340 2.50219 D35 -1.55484 -0.00088 0.01352 -0.12458 -0.11105 -1.66589 D36 0.39375 0.00014 0.01211 -0.10166 -0.08948 0.30427 D37 0.00295 -0.00013 -0.00004 -0.00220 -0.00225 0.00070 D38 3.14041 0.00004 0.00007 0.00123 0.00130 -3.14148 D39 -3.13888 -0.00009 -0.00001 0.00047 0.00046 -3.13842 D40 -0.00143 0.00008 0.00010 0.00391 0.00401 0.00258 D41 2.99717 -0.00018 -0.01219 0.13054 0.11842 3.11559 D42 -1.12997 -0.00010 -0.01281 0.13511 0.12236 -1.00761 D43 0.95069 0.00002 -0.01207 0.13276 0.12074 1.07143 D44 0.88377 0.00032 -0.01411 0.15852 0.14434 1.02811 D45 3.03981 0.00040 -0.01473 0.16309 0.14828 -3.09509 D46 -1.16271 0.00052 -0.01400 0.16074 0.14667 -1.01605 D47 -1.10481 -0.00005 -0.01329 0.14560 0.13233 -0.97248 D48 1.05123 0.00003 -0.01392 0.15017 0.13627 1.18750 D49 3.13189 0.00015 -0.01318 0.14782 0.13465 -3.01664 D50 3.13627 0.00018 0.00063 0.00225 0.00288 3.13915 D51 -1.05296 0.00022 0.00063 0.00337 0.00400 -1.04897 D52 1.05369 0.00020 0.00046 0.00445 0.00490 1.05859 D53 0.98233 -0.00003 0.00063 0.00172 0.00236 0.98469 D54 3.07628 0.00001 0.00063 0.00284 0.00348 3.07976 D55 -1.10026 -0.00001 0.00046 0.00392 0.00439 -1.09587 D56 -1.08629 -0.00009 0.00105 -0.00425 -0.00321 -1.08950 D57 1.00766 -0.00005 0.00104 -0.00313 -0.00210 1.00557 D58 3.11431 -0.00007 0.00088 -0.00206 -0.00119 3.11312 D59 3.10327 0.00033 -0.00050 0.02042 0.01991 3.12319 D60 -1.09493 0.00011 -0.00076 0.01798 0.01722 -1.07771 D61 1.00748 0.00027 -0.00088 0.02180 0.02093 1.02841 D62 -1.03945 -0.00002 -0.00062 0.01847 0.01785 -1.02161 D63 1.04553 -0.00024 -0.00088 0.01604 0.01515 1.06068 D64 -3.13525 -0.00008 -0.00100 0.01985 0.01886 -3.11639 D65 1.01907 0.00017 -0.00140 0.02577 0.02437 1.04343 D66 3.10405 -0.00005 -0.00166 0.02333 0.02167 3.12573 D67 -1.07673 0.00011 -0.00178 0.02715 0.02538 -1.05135 Item Value Threshold Converged? Maximum Force 0.005951 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.302708 0.001800 NO RMS Displacement 0.083338 0.001200 NO Predicted change in Energy=-9.440559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009299 0.203083 -0.002053 2 6 0 0.140314 -0.093476 1.448696 3 6 0 1.315629 -0.101115 2.210340 4 6 0 1.253392 -0.509874 3.587735 5 6 0 2.382402 -0.535271 4.370105 6 6 0 3.641117 -0.163996 3.834135 7 6 0 3.713846 0.241554 2.470847 8 6 0 2.596437 0.275395 1.676490 9 1 0 2.675844 0.587703 0.640425 10 1 0 4.677819 0.529761 2.063176 11 6 0 4.901202 -0.248676 4.644108 12 6 0 4.823410 0.167215 6.132044 13 6 0 6.194554 -0.024814 6.788726 14 1 0 6.155118 0.268165 7.842285 15 1 0 6.525102 -1.068486 6.741393 16 1 0 6.957125 0.594708 6.301376 17 6 0 4.322459 1.615588 6.277127 18 1 0 4.252616 1.895418 7.332873 19 1 0 5.009849 2.320304 5.793429 20 1 0 3.330476 1.757261 5.832485 21 1 0 4.113715 -0.499431 6.644348 22 1 0 5.217612 -1.305920 4.590180 23 1 0 5.695994 0.317903 4.142148 24 1 0 2.314334 -0.854103 5.404041 25 1 0 0.293647 -0.803952 4.003958 26 1 0 -0.771911 -0.388083 1.968072 27 1 0 -1.023608 0.116106 -0.340402 28 1 0 0.367217 1.217045 -0.228955 29 1 0 0.629472 -0.480393 -0.599277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486534 0.000000 3 C 2.587222 1.400545 0.000000 4 C 3.865573 2.447002 1.438115 0.000000 5 C 5.029170 3.709013 2.447669 1.373831 0.000000 6 C 5.295393 4.236852 2.836998 2.425196 1.417559 7 C 4.454254 3.731912 2.436540 2.804624 2.446095 8 C 3.084805 2.494093 1.437784 2.464401 2.821091 9 H 2.769688 2.747039 2.188444 3.451765 3.906110 10 H 5.115366 4.621143 3.424030 3.889964 3.424201 11 C 6.761776 5.735923 4.336051 3.806661 2.549818 12 C 7.797698 6.628205 5.268424 4.435875 3.091348 13 C 9.188253 8.073071 6.691140 5.907344 4.543435 14 H 9.965389 8.785593 7.434772 6.537083 5.189887 15 H 9.462909 8.350378 6.971718 6.168349 4.803050 16 H 9.389296 8.395893 7.003372 6.412216 5.092617 17 C 7.747685 6.612488 5.341054 4.601043 3.467961 18 H 8.641231 7.449179 6.233168 5.367200 4.264264 19 H 7.942023 6.958119 5.687623 5.194801 4.133236 20 H 6.891119 5.728872 4.542368 3.806978 2.879775 21 H 7.843112 6.553436 5.258172 4.186220 2.858481 22 H 7.105787 6.092446 4.726591 4.165768 2.946311 23 H 7.037478 6.187851 4.805731 4.552944 3.429251 24 H 5.971322 4.577082 3.429888 2.131446 1.084117 25 H 4.140423 2.656625 2.180710 1.086662 2.137557 26 H 2.200264 1.090275 2.121054 2.596150 3.967508 27 H 1.090387 2.144647 3.467781 4.583322 5.849280 28 H 1.098959 2.140902 2.930391 4.281901 5.318170 29 H 1.099286 2.140835 2.916952 4.233345 5.269775 6 7 8 9 10 6 C 0.000000 7 C 1.424189 0.000000 8 C 2.437181 1.371404 0.000000 9 H 3.420028 2.132537 1.085023 0.000000 10 H 2.166182 1.085589 2.132224 2.456722 0.000000 11 C 1.500347 2.524520 3.793856 4.656311 2.705008 12 C 2.605361 3.826359 4.982276 5.911576 4.087581 13 C 3.907560 4.986877 6.258716 7.110423 4.993882 14 H 4.751025 5.900243 7.119080 8.004640 5.970674 15 H 4.193760 5.277967 6.549325 7.401457 5.277552 16 H 4.202240 5.031554 6.364521 7.097591 4.812670 17 C 3.098283 4.092206 5.093244 5.961569 4.366083 18 H 4.105641 5.163801 6.112452 6.998943 5.460359 19 H 3.447318 4.127999 5.191858 5.916328 4.151032 20 H 2.789467 3.707418 4.472922 5.362266 4.186857 21 H 2.869350 4.257590 5.251867 6.268687 4.729121 22 H 2.088284 3.024494 4.226192 5.064283 3.169677 23 H 2.132983 2.593837 3.960875 4.632081 2.324584 24 H 2.168227 3.429683 3.905123 4.990144 4.320014 25 H 3.412321 3.891179 3.447454 4.350279 4.976584 26 H 4.796585 4.557548 3.445431 3.821233 5.527300 27 H 6.266169 5.510202 4.147042 3.856212 6.201175 28 H 5.397628 4.409131 3.080073 2.545908 4.930265 29 H 5.368915 4.411375 3.101496 2.620176 4.949564 11 12 13 14 15 11 C 0.000000 12 C 1.546923 0.000000 13 C 2.514411 1.532365 0.000000 14 H 3.473870 2.169922 1.094248 0.000000 15 H 2.776282 2.189525 1.095789 1.770730 0.000000 16 H 2.772121 2.182696 1.096736 1.767554 1.773830 17 C 2.545030 1.539411 2.541140 2.761143 3.503060 18 H 3.499609 2.180477 2.784692 2.554793 3.781371 19 H 2.816452 2.187512 2.809576 3.117808 3.831256 20 H 2.811264 2.201553 3.506157 3.772971 4.360802 21 H 2.164250 1.100246 2.139159 2.488289 2.479522 22 H 1.104893 2.168610 2.725666 3.732673 2.528562 23 H 1.097574 2.178025 2.714846 3.728845 3.060321 24 H 2.763319 2.805092 4.202521 4.685738 4.423238 25 H 4.684836 5.098104 6.571354 7.087949 6.811355 26 H 6.274139 6.996759 8.479523 9.106084 8.746081 27 H 7.751244 8.722545 10.146241 10.886396 10.418162 28 H 6.815578 7.837225 9.205863 9.977228 9.577523 29 H 6.767160 7.957336 9.260685 10.116970 9.433437 16 17 18 19 20 16 H 0.000000 17 C 2.825641 0.000000 18 H 3.173358 1.094432 0.000000 19 H 2.650957 1.096856 1.767433 0.000000 20 H 3.837183 1.096270 1.766521 1.771676 0.000000 21 H 3.065901 2.156788 2.495729 3.078640 2.522944 22 H 3.092974 3.490316 4.324598 3.826287 3.806269 23 H 2.515817 2.851091 3.840914 2.684610 3.244174 24 H 4.945682 3.300639 3.877782 4.182616 2.834666 25 H 7.185841 5.220421 5.834527 5.933442 4.373288 26 H 8.915234 6.966725 7.696840 7.442947 6.030404 27 H 10.393959 8.638321 9.480699 8.881722 7.730199 28 H 9.298355 7.624427 8.528643 7.683769 6.768588 29 H 9.424120 8.081845 9.038288 8.240042 7.325986 21 22 23 24 25 21 H 0.000000 22 H 2.467513 0.000000 23 H 3.071261 1.751109 0.000000 24 H 2.214029 3.048857 3.794943 0.000000 25 H 4.653741 4.984080 5.519330 2.458846 0.000000 26 H 6.763823 6.602443 6.859943 4.641979 2.335207 27 H 8.692394 8.079952 8.080040 6.714298 4.631969 28 H 8.014040 7.288055 6.950602 6.309641 4.691204 29 H 8.038061 6.975886 6.984843 6.246459 4.626796 26 27 28 29 26 H 0.000000 27 H 2.376260 0.000000 28 H 2.949743 1.777325 0.000000 29 H 2.926377 1.776374 1.757046 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.745710 0.289550 0.298251 2 6 0 -3.599134 -0.616028 0.024252 3 6 0 -2.246822 -0.265944 -0.076851 4 6 0 -1.289543 -1.273695 -0.445946 5 6 0 0.046149 -0.973095 -0.559865 6 6 0 0.512982 0.344035 -0.321732 7 6 0 -0.426970 1.349723 0.043503 8 6 0 -1.763334 1.066436 0.164452 9 1 0 -2.461268 1.848814 0.443822 10 1 0 -0.067203 2.356882 0.229791 11 6 0 1.954379 0.717281 -0.506406 12 6 0 3.021386 -0.305868 -0.050739 13 6 0 4.419081 0.242973 -0.356295 14 1 0 5.185037 -0.470120 -0.036624 15 1 0 4.557495 0.428516 -1.427354 16 1 0 4.600087 1.184109 0.176932 17 6 0 2.859618 -0.647820 1.441469 18 1 0 3.606147 -1.385845 1.750978 19 1 0 2.996785 0.242907 2.066677 20 1 0 1.871061 -1.065150 1.665966 21 1 0 2.892154 -1.228983 -0.635289 22 1 0 2.077785 0.895717 -1.589790 23 1 0 2.143764 1.687399 -0.029254 24 1 0 0.749823 -1.746268 -0.846848 25 1 0 -1.640420 -2.284005 -0.638278 26 1 0 -3.841857 -1.660907 -0.170716 27 1 0 -5.693858 -0.248919 0.301510 28 1 0 -4.625658 0.791808 1.268321 29 1 0 -4.802378 1.088747 -0.454412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8650609 0.3864886 0.3688807 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.6255530477 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.53D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004356 0.002856 0.001211 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.262959744 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557168 0.002362793 0.001820100 2 6 0.011380378 -0.005211762 0.004171201 3 6 -0.009306482 0.001362410 -0.006027484 4 6 -0.001864422 0.001577256 -0.000814556 5 6 0.000525592 -0.001322044 -0.000214435 6 6 0.000871740 -0.000265688 -0.001971886 7 6 -0.000200640 0.000622170 0.001142622 8 6 -0.001912235 -0.000815135 -0.000722612 9 1 0.000021710 0.000258885 -0.000192964 10 1 -0.000015428 -0.000015426 -0.000097592 11 6 0.000078826 -0.001945190 -0.001004454 12 6 -0.003128600 0.002356632 0.000180012 13 6 0.000630138 0.000100355 0.000463377 14 1 0.000168118 -0.000239213 0.000373096 15 1 0.000001343 0.000017895 -0.000052683 16 1 0.000093757 0.000098828 -0.000009956 17 6 0.001170031 -0.000855303 0.000687619 18 1 0.000198532 -0.000070538 0.000145201 19 1 0.000289651 -0.000089350 -0.000113074 20 1 -0.000075154 0.000034338 0.000146182 21 1 0.000379761 0.000450564 -0.000437828 22 1 0.000501294 0.000231938 0.000646131 23 1 -0.000785556 0.000191737 -0.000056031 24 1 -0.000072546 0.000145047 0.000152068 25 1 -0.000056466 0.000144097 0.000065917 26 1 0.000432936 0.000765421 0.000934484 27 1 -0.000190064 0.000139508 0.000444178 28 1 0.000059102 0.000220318 -0.000326044 29 1 0.000247515 -0.000250545 0.000669410 ------------------------------------------------------------------- Cartesian Forces: Max 0.011380378 RMS 0.002024630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014683883 RMS 0.001341780 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 8.23D-05 DEPred=-9.44D-04 R=-8.72D-02 Trust test=-8.72D-02 RLast= 5.43D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52979. Iteration 1 RMS(Cart)= 0.04415989 RMS(Int)= 0.00064575 Iteration 2 RMS(Cart)= 0.00115575 RMS(Int)= 0.00004506 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80914 -0.00211 -0.00378 0.00000 -0.00378 2.80536 R2 2.06053 0.00003 -0.00001 0.00000 -0.00001 2.06052 R3 2.07673 0.00029 0.00048 0.00000 0.00048 2.07721 R4 2.07735 -0.00007 0.00021 0.00000 0.00021 2.07756 R5 2.64665 -0.01468 -0.02215 0.00000 -0.02215 2.62450 R6 2.06032 -0.00012 -0.00006 0.00000 -0.00006 2.06026 R7 2.71764 -0.00141 -0.00173 0.00000 -0.00173 2.71591 R8 2.71702 -0.00153 -0.00079 0.00000 -0.00079 2.71623 R9 2.59616 0.00018 0.00001 0.00000 0.00001 2.59617 R10 2.05349 0.00004 0.00016 0.00000 0.00016 2.05366 R11 2.67880 0.00036 -0.00037 0.00000 -0.00037 2.67842 R12 2.04869 0.00011 -0.00096 0.00000 -0.00096 2.04773 R13 2.69133 -0.00045 0.00160 0.00000 0.00160 2.69292 R14 2.83525 0.00010 0.00122 0.00000 0.00122 2.83647 R15 2.59158 0.00034 -0.00208 0.00000 -0.00208 2.58950 R16 2.05147 0.00002 0.00016 0.00000 0.00016 2.05163 R17 2.05040 0.00026 0.00051 0.00000 0.00051 2.05090 R18 2.92326 0.00183 -0.00355 0.00000 -0.00355 2.91971 R19 2.08795 -0.00011 0.00068 0.00000 0.00068 2.08863 R20 2.07411 -0.00044 0.00155 0.00000 0.00155 2.07566 R21 2.89575 0.00113 0.00142 0.00000 0.00142 2.89717 R22 2.90907 -0.00135 -0.00205 0.00000 -0.00205 2.90702 R23 2.07916 -0.00072 -0.00076 0.00000 -0.00076 2.07841 R24 2.06783 0.00029 0.00019 0.00000 0.00019 2.06802 R25 2.07074 -0.00002 -0.00008 0.00000 -0.00008 2.07066 R26 2.07253 0.00013 0.00029 0.00000 0.00029 2.07282 R27 2.06818 0.00011 0.00025 0.00000 0.00025 2.06843 R28 2.07276 0.00017 0.00016 0.00000 0.00016 2.07292 R29 2.07165 0.00001 -0.00007 0.00000 -0.00007 2.07158 A1 1.95024 -0.00050 -0.00124 0.00000 -0.00124 1.94900 A2 1.93570 0.00068 0.00047 0.00000 0.00047 1.93617 A3 1.93526 -0.00106 -0.00041 0.00000 -0.00041 1.93485 A4 1.89447 0.00001 0.00053 0.00000 0.00053 1.89500 A5 1.89256 0.00072 0.00128 0.00000 0.00128 1.89384 A6 1.85224 0.00021 -0.00054 0.00000 -0.00054 1.85170 A7 2.22154 -0.00079 -0.00146 0.00000 -0.00115 2.22038 A8 2.03205 0.00141 0.00299 0.00000 0.00329 2.03534 A9 2.02818 -0.00056 -0.00106 0.00000 -0.00076 2.02743 A10 2.07841 -0.00086 -0.00136 0.00000 -0.00135 2.07705 A11 2.14625 -0.00064 0.00016 0.00000 0.00016 2.14641 A12 2.05851 0.00150 0.00121 0.00000 0.00121 2.05972 A13 2.11195 -0.00080 -0.00026 0.00000 -0.00026 2.11169 A14 2.07373 0.00041 0.00010 0.00000 0.00010 2.07383 A15 2.09750 0.00039 0.00016 0.00000 0.00016 2.09766 A16 2.10546 -0.00004 0.00004 0.00000 0.00005 2.10551 A17 2.09089 -0.00001 -0.00168 0.00000 -0.00168 2.08921 A18 2.08676 0.00006 0.00169 0.00000 0.00169 2.08845 A19 2.07356 0.00005 -0.00103 0.00000 -0.00103 2.07254 A20 2.12569 -0.00102 0.00766 0.00000 0.00766 2.13335 A21 2.08283 0.00098 -0.00662 0.00000 -0.00662 2.07621 A22 2.11750 -0.00016 0.00095 0.00000 0.00096 2.11846 A23 2.07193 0.00017 -0.00063 0.00000 -0.00063 2.07129 A24 2.09375 -0.00001 -0.00032 0.00000 -0.00032 2.09343 A25 2.09937 -0.00054 -0.00092 0.00000 -0.00092 2.09846 A26 2.08876 0.00031 -0.00009 0.00000 -0.00009 2.08867 A27 2.09505 0.00024 0.00101 0.00000 0.00101 2.09606 A28 2.05089 0.00079 0.01108 0.00000 0.01111 2.06200 A29 1.84229 0.00011 0.00161 0.00000 0.00169 1.84398 A30 1.90937 -0.00036 -0.01051 0.00000 -0.01053 1.89885 A31 1.89505 -0.00044 0.00457 0.00000 0.00463 1.89968 A32 1.91509 -0.00036 -0.00190 0.00000 -0.00193 1.91315 A33 1.83823 0.00023 -0.00660 0.00000 -0.00659 1.83163 A34 1.91082 -0.00047 0.00251 0.00000 0.00251 1.91333 A35 1.93903 0.00163 0.00003 0.00000 0.00003 1.93906 A36 1.89379 -0.00044 0.00211 0.00000 0.00211 1.89591 A37 1.94840 -0.00121 -0.00304 0.00000 -0.00304 1.94536 A38 1.87727 0.00035 -0.00116 0.00000 -0.00115 1.87612 A39 1.89261 0.00012 -0.00040 0.00000 -0.00040 1.89221 A40 1.92496 0.00038 0.00058 0.00000 0.00058 1.92554 A41 1.95062 -0.00013 -0.00233 0.00000 -0.00233 1.94829 A42 1.94007 0.00001 0.00021 0.00000 0.00021 1.94028 A43 1.88333 -0.00019 0.00044 0.00000 0.00044 1.88377 A44 1.87723 -0.00009 0.00045 0.00000 0.00045 1.87768 A45 1.88502 0.00001 0.00076 0.00000 0.00077 1.88578 A46 1.93077 -0.00022 0.00156 0.00000 0.00156 1.93232 A47 1.93799 -0.00038 -0.00027 0.00000 -0.00027 1.93772 A48 1.95824 0.00025 -0.00146 0.00000 -0.00146 1.95678 A49 1.87666 0.00018 0.00047 0.00000 0.00047 1.87713 A50 1.87598 0.00004 0.00035 0.00000 0.00035 1.87633 A51 1.88093 0.00015 -0.00061 0.00000 -0.00060 1.88032 D1 3.12052 0.00063 0.02554 0.00000 0.02552 -3.13715 D2 0.03862 -0.00070 -0.02540 0.00000 -0.02538 0.01324 D3 -1.04634 0.00077 0.02568 0.00000 0.02566 -1.02067 D4 2.15495 -0.00056 -0.02525 0.00000 -0.02523 2.12972 D5 1.00693 0.00079 0.02504 0.00000 0.02502 1.03195 D6 -2.07497 -0.00053 -0.02589 0.00000 -0.02587 -2.10084 D7 -3.06269 -0.00157 -0.08450 0.00000 -0.08453 3.13597 D8 0.07201 -0.00140 -0.08108 0.00000 -0.08111 -0.00910 D9 0.01933 -0.00018 -0.03374 0.00000 -0.03371 -0.01439 D10 -3.12916 -0.00002 -0.03032 0.00000 -0.03029 3.12373 D11 3.13885 -0.00016 0.00029 0.00000 0.00029 3.13914 D12 0.00069 -0.00004 0.00140 0.00000 0.00139 0.00208 D13 0.00380 -0.00031 -0.00295 0.00000 -0.00295 0.00085 D14 -3.13436 -0.00019 -0.00185 0.00000 -0.00185 -3.13621 D15 -3.13618 -0.00004 -0.00395 0.00000 -0.00395 -3.14013 D16 0.00600 0.00006 -0.00208 0.00000 -0.00208 0.00392 D17 -0.00140 0.00011 -0.00058 0.00000 -0.00058 -0.00198 D18 3.14078 0.00021 0.00129 0.00000 0.00129 -3.14112 D19 -0.00545 0.00031 0.00583 0.00000 0.00583 0.00038 D20 -3.13333 -0.00002 -0.00131 0.00000 -0.00131 -3.13465 D21 3.13266 0.00019 0.00471 0.00000 0.00471 3.13737 D22 0.00478 -0.00014 -0.00243 0.00000 -0.00243 0.00234 D23 0.00460 -0.00010 -0.00512 0.00000 -0.00512 -0.00052 D24 -3.08630 -0.00037 -0.00528 0.00000 -0.00528 -3.09158 D25 3.13251 0.00023 0.00200 0.00000 0.00200 3.13451 D26 0.04161 -0.00004 0.00184 0.00000 0.00184 0.04345 D27 -0.00222 -0.00009 0.00159 0.00000 0.00158 -0.00063 D28 3.13694 -0.00006 0.00300 0.00000 0.00300 3.13994 D29 3.08995 0.00011 0.00216 0.00000 0.00216 3.09210 D30 -0.05408 0.00014 0.00358 0.00000 0.00358 -0.05051 D31 -0.69036 -0.00036 0.04450 0.00000 0.04452 -0.64584 D32 1.42474 -0.00034 0.05915 0.00000 0.05915 1.48389 D33 -2.88828 -0.00017 0.04773 0.00000 0.04771 -2.84057 D34 2.50219 -0.00060 0.04418 0.00000 0.04420 2.54639 D35 -1.66589 -0.00058 0.05883 0.00000 0.05883 -1.60706 D36 0.30427 -0.00042 0.04741 0.00000 0.04739 0.35166 D37 0.00070 0.00008 0.00119 0.00000 0.00119 0.00189 D38 -3.14148 -0.00002 -0.00069 0.00000 -0.00069 3.14102 D39 -3.13842 0.00005 -0.00024 0.00000 -0.00024 -3.13867 D40 0.00258 -0.00005 -0.00212 0.00000 -0.00212 0.00046 D41 3.11559 -0.00001 -0.06274 0.00000 -0.06275 3.05284 D42 -1.00761 -0.00076 -0.06483 0.00000 -0.06484 -1.07245 D43 1.07143 0.00008 -0.06397 0.00000 -0.06398 1.00745 D44 1.02811 -0.00035 -0.07647 0.00000 -0.07645 0.95166 D45 -3.09509 -0.00110 -0.07856 0.00000 -0.07854 3.10955 D46 -1.01605 -0.00025 -0.07770 0.00000 -0.07768 -1.09373 D47 -0.97248 -0.00019 -0.07011 0.00000 -0.07011 -1.04259 D48 1.18750 -0.00094 -0.07219 0.00000 -0.07220 1.11530 D49 -3.01664 -0.00010 -0.07134 0.00000 -0.07134 -3.08798 D50 3.13915 0.00065 -0.00153 0.00000 -0.00153 3.13762 D51 -1.04897 0.00059 -0.00212 0.00000 -0.00212 -1.05108 D52 1.05859 0.00051 -0.00260 0.00000 -0.00260 1.05599 D53 0.98469 -0.00027 -0.00125 0.00000 -0.00125 0.98343 D54 3.07976 -0.00033 -0.00184 0.00000 -0.00184 3.07791 D55 -1.09587 -0.00041 -0.00232 0.00000 -0.00233 -1.09820 D56 -1.08950 0.00007 0.00170 0.00000 0.00170 -1.08780 D57 1.00557 0.00000 0.00111 0.00000 0.00111 1.00668 D58 3.11312 -0.00008 0.00063 0.00000 0.00063 3.11375 D59 3.12319 0.00040 -0.01055 0.00000 -0.01055 3.11264 D60 -1.07771 0.00023 -0.00912 0.00000 -0.00912 -1.08683 D61 1.02841 0.00033 -0.01109 0.00000 -0.01109 1.01732 D62 -1.02161 0.00011 -0.00945 0.00000 -0.00945 -1.03106 D63 1.06068 -0.00006 -0.00803 0.00000 -0.00803 1.05265 D64 -3.11639 0.00004 -0.00999 0.00000 -0.00999 -3.12638 D65 1.04343 -0.00010 -0.01291 0.00000 -0.01291 1.03053 D66 3.12573 -0.00027 -0.01148 0.00000 -0.01148 3.11424 D67 -1.05135 -0.00017 -0.01345 0.00000 -0.01345 -1.06479 Item Value Threshold Converged? Maximum Force 0.014684 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.161509 0.001800 NO RMS Displacement 0.044193 0.001200 NO Predicted change in Energy=-3.305890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006386 0.208875 0.004000 2 6 0 0.148422 -0.151117 1.437202 3 6 0 1.312053 -0.138233 2.195247 4 6 0 1.245831 -0.516659 3.580148 5 6 0 2.372104 -0.521245 4.366856 6 6 0 3.630201 -0.151074 3.829199 7 6 0 3.705077 0.225405 2.456837 8 6 0 2.592000 0.234255 1.657643 9 1 0 2.672828 0.525151 0.615192 10 1 0 4.669062 0.510234 2.046602 11 6 0 4.893329 -0.203498 4.638363 12 6 0 4.818592 0.184454 6.132039 13 6 0 6.179083 -0.058300 6.795807 14 1 0 6.140105 0.216819 7.854289 15 1 0 6.477822 -1.110573 6.731519 16 1 0 6.963274 0.546967 6.324783 17 6 0 4.361174 1.643207 6.303109 18 1 0 4.282177 1.902336 7.363621 19 1 0 5.077660 2.336508 5.845657 20 1 0 3.381799 1.824998 5.845395 21 1 0 4.087011 -0.469596 6.628696 22 1 0 5.256217 -1.244352 4.557605 23 1 0 5.659807 0.403370 4.137670 24 1 0 2.299358 -0.816473 5.406934 25 1 0 0.285557 -0.805599 3.998966 26 1 0 -0.757976 -0.468590 1.953229 27 1 0 -1.025440 0.112340 -0.335036 28 1 0 0.339207 1.240805 -0.176597 29 1 0 0.641763 -0.430800 -0.625119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484533 0.000000 3 C 2.574260 1.388825 0.000000 4 C 3.853759 2.435189 1.437199 0.000000 5 C 5.016394 3.696570 2.446690 1.373834 0.000000 6 C 5.281453 4.224268 2.836155 2.425057 1.417361 7 C 4.438129 3.719034 2.434589 2.803637 2.445911 8 C 3.069296 2.483581 1.437368 2.464156 2.821165 9 H 2.753815 2.739646 2.188232 3.451471 3.906452 10 H 5.099371 4.609223 3.422297 3.889060 3.423967 11 C 6.747562 5.724013 4.335737 3.810792 2.555633 12 C 7.791713 6.630580 5.281881 4.446159 3.098255 13 C 9.181624 8.067969 6.697725 5.906567 4.539516 14 H 9.962410 8.787187 7.447208 6.539128 5.186980 15 H 9.427616 8.307325 6.943225 6.136579 4.774501 16 H 9.405578 8.415341 7.032699 6.430667 5.104253 17 C 7.791037 6.681611 5.417120 4.667430 3.519989 18 H 8.678377 7.511794 6.300607 5.420849 4.301479 19 H 8.023067 7.065419 5.799106 5.287344 4.204003 20 H 6.937374 5.813082 4.632678 3.895775 2.951342 21 H 7.810148 6.524225 5.240769 4.167513 2.838924 22 H 7.099852 6.084541 4.728706 4.191438 2.979493 23 H 7.006156 6.162414 4.792630 4.543178 3.422927 24 H 5.958251 4.563770 3.427785 2.130013 1.083611 25 H 4.131204 2.647600 2.180017 1.086747 2.137727 26 H 2.200614 1.090244 2.110149 2.581554 3.952944 27 H 1.090381 2.142006 3.453838 4.569790 5.835454 28 H 1.099211 2.139671 2.910983 4.245442 5.280195 29 H 1.099399 2.138872 2.913649 4.249299 5.284134 6 7 8 9 10 6 C 0.000000 7 C 1.425034 0.000000 8 C 2.437621 1.370303 0.000000 9 H 3.421066 2.132379 1.085292 0.000000 10 H 2.166614 1.085674 2.131113 2.456442 0.000000 11 C 1.500995 2.520905 3.791100 4.652684 2.697580 12 C 2.613029 3.840404 4.998041 5.929248 4.101132 13 C 3.912310 5.002785 6.273235 7.129814 5.015810 14 H 4.757763 5.921312 7.140573 8.032535 5.998274 15 H 4.177684 5.267434 6.530880 7.386680 5.277033 16 H 4.221916 5.067569 6.402189 7.141977 4.854646 17 C 3.142291 4.151437 5.166766 6.037629 4.415458 18 H 4.139288 5.217440 6.180403 7.073044 5.509839 19 H 3.514157 4.221948 5.304473 6.035065 4.234979 20 H 2.834010 3.761055 4.548793 5.435740 4.220958 21 H 2.854349 4.246564 5.238495 6.257129 4.721698 22 H 2.090397 2.996573 4.206436 5.034646 3.119048 23 H 2.126467 2.584152 3.948490 4.620036 2.316368 24 H 2.168674 3.429960 3.904721 4.990013 4.320588 25 H 3.412311 3.890276 3.447139 4.349699 4.975767 26 H 4.782905 4.544677 3.435651 3.814221 5.515393 27 H 6.251819 5.494099 4.131768 3.840642 6.185295 28 H 5.367902 4.392618 3.074517 2.566102 4.921788 29 H 5.371216 4.394650 3.075179 2.564651 4.923695 11 12 13 14 15 11 C 0.000000 12 C 1.545043 0.000000 13 C 2.515712 1.533119 0.000000 14 H 3.474665 2.171081 1.094346 0.000000 15 H 2.777535 2.188496 1.095745 1.771055 0.000000 16 H 2.773424 2.183627 1.096891 1.768048 1.774412 17 C 2.542614 1.538328 2.538241 2.757778 3.499577 18 H 3.497867 2.180746 2.786532 2.556095 3.781274 19 H 2.818363 2.186427 2.801967 3.107486 3.824601 20 H 2.802936 2.199528 3.503555 3.772287 4.357540 21 H 2.163881 1.099846 2.138657 2.487658 2.477378 22 H 1.105254 2.170679 2.695914 3.712736 2.497223 23 H 1.098395 2.175563 2.747450 3.752165 3.112752 24 H 2.774009 2.806095 4.189995 4.669966 4.393243 25 H 4.690727 5.106722 6.566157 7.084108 6.775249 26 H 6.262385 6.999074 8.470046 9.103616 8.694882 27 H 7.737331 8.716706 10.138204 10.882141 10.379338 28 H 6.783059 7.808947 9.187287 9.959624 9.535913 29 H 6.769913 7.967661 9.266650 10.126773 9.414977 16 17 18 19 20 16 H 0.000000 17 C 2.823674 0.000000 18 H 3.178757 1.094567 0.000000 19 H 2.643399 1.096941 1.767912 0.000000 20 H 3.832772 1.096233 1.766825 1.771324 0.000000 21 H 3.065722 2.155251 2.490836 3.077134 2.525083 22 H 3.040688 3.490828 4.327139 3.809661 3.820047 23 H 2.550119 2.812964 3.814646 2.644454 3.182244 24 H 4.945051 3.332302 3.892572 4.225249 2.888130 25 H 7.199358 5.283595 5.884453 6.020578 4.462741 26 H 8.930820 7.041792 7.765100 7.554748 6.127580 27 H 10.409689 8.684706 9.520725 8.966366 7.781689 28 H 9.307396 7.637063 8.534608 7.740869 6.772225 29 H 9.445563 8.132396 9.083838 8.319022 7.379971 21 22 23 24 25 21 H 0.000000 22 H 2.501341 0.000000 23 H 3.072615 1.747632 0.000000 24 H 2.192881 3.106035 3.793634 0.000000 25 H 4.634590 5.021159 5.510300 2.457211 0.000000 26 H 6.733045 6.599628 6.835206 4.625624 2.321115 27 H 8.658485 8.076989 8.048747 6.699791 4.620054 28 H 7.955094 7.263997 6.900941 6.265014 4.650374 29 H 8.030508 6.986821 6.968555 6.267538 4.652904 26 27 28 29 26 H 0.000000 27 H 2.375957 0.000000 28 H 2.943128 1.777863 0.000000 29 H 2.934037 1.777277 1.756979 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.738623 0.277616 0.332209 2 6 0 -3.601028 -0.612655 -0.010037 3 6 0 -2.259218 -0.265207 -0.097571 4 6 0 -1.297926 -1.277788 -0.438363 5 6 0 0.039159 -0.978609 -0.538943 6 6 0 0.503549 0.340392 -0.307665 7 6 0 -0.442762 1.350740 0.030588 8 6 0 -1.780025 1.070029 0.133829 9 1 0 -2.482536 1.855539 0.393270 10 1 0 -0.085591 2.360333 0.209023 11 6 0 1.946516 0.720908 -0.469035 12 6 0 3.022255 -0.303573 -0.044320 13 6 0 4.413004 0.229485 -0.407801 14 1 0 5.184702 -0.486205 -0.108028 15 1 0 4.511241 0.399748 -1.485769 16 1 0 4.621228 1.175916 0.106086 17 6 0 2.917728 -0.626497 1.456097 18 1 0 3.663278 -1.374387 1.744004 19 1 0 3.095171 0.268775 2.064606 20 1 0 1.931824 -1.023125 1.725181 21 1 0 2.865748 -1.232834 -0.611452 22 1 0 2.076147 0.950415 -1.542398 23 1 0 2.120986 1.674390 0.047591 24 1 0 0.745107 -1.756962 -0.803551 25 1 0 -1.646467 -2.290781 -0.621079 26 1 0 -3.842969 -1.653861 -0.224481 27 1 0 -5.686218 -0.261823 0.332149 28 1 0 -4.595878 0.734531 1.321713 29 1 0 -4.811557 1.111275 -0.380792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8615839 0.3849868 0.3676525 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.3751524332 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002112 0.001374 0.000538 Ang= -0.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002229 -0.001482 -0.000673 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.263381801 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414113 0.000202882 0.000023899 2 6 0.003141612 -0.000530113 0.001462910 3 6 -0.002444917 0.000209263 -0.001762481 4 6 -0.000895390 -0.000437111 -0.000581045 5 6 0.000684274 -0.000368808 0.000442501 6 6 0.000598934 -0.000144140 -0.001744798 7 6 0.000402416 0.000482080 0.001223702 8 6 -0.001559557 0.000331379 -0.000641673 9 1 0.000114466 -0.000023567 -0.000009909 10 1 -0.000011146 -0.000034466 -0.000058505 11 6 0.001088984 -0.001145041 -0.001741679 12 6 -0.002680293 0.002034019 0.000658596 13 6 0.000463892 -0.000072853 0.000098573 14 1 0.000142363 -0.000211436 0.000208710 15 1 0.000202622 0.000011504 0.000045754 16 1 0.000030606 -0.000005605 0.000030763 17 6 0.000452333 -0.000547482 0.000222943 18 1 0.000221519 -0.000167627 0.000046973 19 1 0.000215464 -0.000148434 -0.000078388 20 1 -0.000316652 0.000118345 0.000054879 21 1 0.000320336 0.000096702 -0.000316419 22 1 -0.000191113 0.000052946 0.000765061 23 1 -0.000441644 -0.000138268 0.000382901 24 1 0.000082410 0.000135718 0.000494698 25 1 0.000018443 0.000086484 0.000025024 26 1 0.000127416 0.000422457 0.000368367 27 1 -0.000047852 -0.000041640 0.000085146 28 1 -0.000056701 -0.000024170 0.000178244 29 1 -0.000076936 -0.000143018 0.000115254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003141612 RMS 0.000776358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004152011 RMS 0.000503058 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00237 0.00237 0.00239 0.00240 Eigenvalues --- 0.00682 0.01268 0.01333 0.01436 0.01739 Eigenvalues --- 0.01764 0.01765 0.01765 0.01766 0.01845 Eigenvalues --- 0.02259 0.03331 0.03590 0.04454 0.04853 Eigenvalues --- 0.04923 0.05304 0.05355 0.05418 0.05506 Eigenvalues --- 0.06790 0.06993 0.09953 0.13317 0.15051 Eigenvalues --- 0.15431 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16042 Eigenvalues --- 0.16063 0.16069 0.16388 0.16731 0.16974 Eigenvalues --- 0.20351 0.21964 0.22749 0.23513 0.23804 Eigenvalues --- 0.24178 0.25252 0.27964 0.28330 0.28487 Eigenvalues --- 0.28596 0.33108 0.34485 0.34751 0.34793 Eigenvalues --- 0.34804 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34828 0.34913 0.36456 0.38326 Eigenvalues --- 0.40318 0.40880 0.41247 0.41778 0.45723 Eigenvalues --- 0.67424 RFO step: Lambda=-4.63254972D-04 EMin= 1.25315777D-03 Quartic linear search produced a step of 0.00173. Iteration 1 RMS(Cart)= 0.07739747 RMS(Int)= 0.00137607 Iteration 2 RMS(Cart)= 0.00246093 RMS(Int)= 0.00011485 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00011485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80536 -0.00041 0.00001 -0.00037 -0.00036 2.80500 R2 2.06052 0.00002 0.00000 0.00007 0.00007 2.06059 R3 2.07721 -0.00007 0.00000 -0.00027 -0.00027 2.07694 R4 2.07756 -0.00003 0.00000 -0.00009 -0.00009 2.07748 R5 2.62450 -0.00415 0.00003 -0.00509 -0.00506 2.61944 R6 2.06026 -0.00005 0.00000 -0.00013 -0.00013 2.06013 R7 2.71591 -0.00022 0.00000 0.00121 0.00120 2.71711 R8 2.71623 -0.00044 0.00000 0.00021 0.00020 2.71643 R9 2.59617 0.00048 0.00000 -0.00010 -0.00010 2.59607 R10 2.05366 -0.00003 0.00000 -0.00023 -0.00023 2.05342 R11 2.67842 0.00005 0.00000 -0.00045 -0.00044 2.67798 R12 2.04773 0.00043 0.00000 0.00259 0.00259 2.05032 R13 2.69292 -0.00051 0.00000 -0.00249 -0.00249 2.69044 R14 2.83647 -0.00021 0.00000 -0.00395 -0.00395 2.83252 R15 2.58950 0.00097 0.00000 0.00245 0.00245 2.59195 R16 2.05163 0.00000 0.00000 -0.00020 -0.00020 2.05143 R17 2.05090 0.00001 0.00000 -0.00036 -0.00036 2.05055 R18 2.91971 0.00127 0.00001 0.00570 0.00570 2.92541 R19 2.08863 -0.00017 0.00000 -0.00059 -0.00060 2.08803 R20 2.07566 -0.00056 0.00000 -0.00250 -0.00250 2.07316 R21 2.89717 0.00095 0.00000 0.00247 0.00246 2.89964 R22 2.90702 -0.00084 0.00000 -0.00362 -0.00362 2.90340 R23 2.07841 -0.00041 0.00000 -0.00098 -0.00098 2.07743 R24 2.06802 0.00014 0.00000 0.00041 0.00041 2.06843 R25 2.07066 0.00004 0.00000 0.00026 0.00026 2.07092 R26 2.07282 0.00001 0.00000 -0.00006 -0.00006 2.07276 R27 2.06843 -0.00001 0.00000 -0.00016 -0.00016 2.06827 R28 2.07292 0.00008 0.00000 0.00014 0.00014 2.07306 R29 2.07158 0.00028 0.00000 0.00302 0.00302 2.07460 A1 1.94900 -0.00011 0.00000 0.00020 0.00021 1.94921 A2 1.93617 -0.00015 0.00000 -0.00006 -0.00006 1.93611 A3 1.93485 -0.00013 0.00000 -0.00092 -0.00092 1.93393 A4 1.89500 0.00012 0.00000 -0.00016 -0.00016 1.89483 A5 1.89384 0.00008 0.00000 -0.00072 -0.00072 1.89312 A6 1.85170 0.00023 0.00000 0.00173 0.00173 1.85343 A7 2.22038 -0.00014 0.00000 0.00191 0.00117 2.22156 A8 2.03534 0.00040 0.00000 0.00015 -0.00059 2.03475 A9 2.02743 -0.00026 0.00000 -0.00154 -0.00228 2.02514 A10 2.07705 -0.00034 0.00000 -0.00090 -0.00089 2.07616 A11 2.14641 -0.00018 0.00000 -0.00039 -0.00039 2.14602 A12 2.05972 0.00052 0.00000 0.00130 0.00128 2.06100 A13 2.11169 -0.00034 0.00000 -0.00144 -0.00145 2.11024 A14 2.07383 0.00019 0.00000 0.00064 0.00064 2.07447 A15 2.09766 0.00015 0.00000 0.00083 0.00082 2.09848 A16 2.10551 -0.00008 0.00000 -0.00057 -0.00055 2.10495 A17 2.08921 0.00020 0.00000 0.00252 0.00252 2.09173 A18 2.08845 -0.00012 0.00000 -0.00193 -0.00195 2.08650 A19 2.07254 0.00034 0.00000 0.00315 0.00307 2.07561 A20 2.13335 -0.00194 -0.00001 -0.01599 -0.01613 2.11722 A21 2.07621 0.00161 0.00001 0.01403 0.01393 2.09014 A22 2.11846 -0.00024 0.00000 -0.00211 -0.00210 2.11636 A23 2.07129 0.00017 0.00000 0.00137 0.00136 2.07265 A24 2.09343 0.00007 0.00000 0.00075 0.00074 2.09417 A25 2.09846 -0.00021 0.00000 -0.00032 -0.00033 2.09813 A26 2.08867 0.00022 0.00000 0.00110 0.00110 2.08977 A27 2.09606 0.00000 0.00000 -0.00077 -0.00077 2.09528 A28 2.06200 -0.00102 -0.00002 -0.01783 -0.01787 2.04413 A29 1.84398 0.00053 0.00000 0.00548 0.00537 1.84935 A30 1.89885 0.00055 0.00002 0.00928 0.00929 1.90813 A31 1.89968 -0.00013 -0.00001 -0.00389 -0.00392 1.89576 A32 1.91315 0.00006 0.00000 0.00295 0.00300 1.91615 A33 1.83163 0.00014 0.00001 0.00668 0.00665 1.83828 A34 1.91333 -0.00051 0.00000 -0.00389 -0.00390 1.90943 A35 1.93906 0.00091 0.00000 0.00285 0.00285 1.94191 A36 1.89591 -0.00021 0.00000 -0.00070 -0.00072 1.89519 A37 1.94536 -0.00042 0.00000 0.00236 0.00237 1.94773 A38 1.87612 0.00020 0.00000 -0.00232 -0.00233 1.87379 A39 1.89221 0.00002 0.00000 0.00154 0.00154 1.89375 A40 1.92554 0.00026 0.00000 0.00226 0.00226 1.92780 A41 1.94829 0.00020 0.00000 0.00261 0.00261 1.95090 A42 1.94028 -0.00002 0.00000 -0.00010 -0.00010 1.94017 A43 1.88377 -0.00026 0.00000 -0.00227 -0.00227 1.88149 A44 1.87768 -0.00008 0.00000 -0.00069 -0.00069 1.87699 A45 1.88578 -0.00013 0.00000 -0.00207 -0.00207 1.88371 A46 1.93232 -0.00034 0.00000 -0.00230 -0.00230 1.93002 A47 1.93772 -0.00036 0.00000 -0.00148 -0.00148 1.93624 A48 1.95678 0.00033 0.00000 0.00098 0.00099 1.95777 A49 1.87713 0.00021 0.00000 -0.00055 -0.00056 1.87657 A50 1.87633 0.00005 0.00000 0.00086 0.00086 1.87719 A51 1.88032 0.00012 0.00000 0.00262 0.00262 1.88294 D1 -3.13715 0.00011 -0.00004 0.04446 0.04443 -3.09272 D2 0.01324 -0.00010 0.00004 -0.03063 -0.03060 -0.01735 D3 -1.02067 0.00007 -0.00004 0.04435 0.04432 -0.97636 D4 2.12972 -0.00013 0.00004 -0.03074 -0.03071 2.09901 D5 1.03195 0.00018 -0.00004 0.04588 0.04584 1.07779 D6 -2.10084 -0.00002 0.00004 -0.02922 -0.02918 -2.13002 D7 3.13597 0.00009 0.00013 0.00952 0.00968 -3.13753 D8 -0.00910 0.00013 0.00012 0.01330 0.01345 0.00436 D9 -0.01439 0.00029 0.00005 0.08433 0.08435 0.06997 D10 3.12373 0.00033 0.00005 0.08811 0.08813 -3.07133 D11 3.13914 0.00006 0.00000 0.00201 0.00199 3.14113 D12 0.00208 -0.00007 0.00000 -0.00454 -0.00452 -0.00244 D13 0.00085 0.00002 0.00000 -0.00158 -0.00160 -0.00075 D14 -3.13621 -0.00011 0.00000 -0.00813 -0.00810 3.13888 D15 -3.14013 0.00000 0.00001 0.00072 0.00070 -3.13942 D16 0.00392 -0.00005 0.00000 -0.00026 -0.00024 0.00368 D17 -0.00198 0.00004 0.00000 0.00446 0.00444 0.00246 D18 -3.14112 0.00000 0.00000 0.00348 0.00350 -3.13762 D19 0.00038 -0.00009 -0.00001 -0.00805 -0.00801 -0.00763 D20 -3.13465 -0.00021 0.00000 -0.01211 -0.01202 3.13652 D21 3.13737 0.00005 -0.00001 -0.00141 -0.00141 3.13596 D22 0.00234 -0.00007 0.00000 -0.00547 -0.00542 -0.00308 D23 -0.00052 0.00010 0.00001 0.01461 0.01462 0.01410 D24 -3.09158 -0.00018 0.00001 -0.01362 -0.01340 -3.10498 D25 3.13451 0.00021 0.00000 0.01868 0.01864 -3.13004 D26 0.04345 -0.00006 0.00000 -0.00955 -0.00938 0.03407 D27 -0.00063 -0.00004 0.00000 -0.01177 -0.01181 -0.01244 D28 3.13994 -0.00004 0.00000 -0.01256 -0.01264 3.12730 D29 3.09210 0.00013 0.00000 0.01465 0.01489 3.10699 D30 -0.05051 0.00012 -0.00001 0.01385 0.01405 -0.03645 D31 -0.64584 -0.00010 -0.00007 -0.10307 -0.10316 -0.74900 D32 1.48389 -0.00052 -0.00009 -0.11561 -0.11576 1.36813 D33 -2.84057 0.00013 -0.00007 -0.10123 -0.10128 -2.94185 D34 2.54639 -0.00034 -0.00007 -0.13105 -0.13110 2.41529 D35 -1.60706 -0.00076 -0.00009 -0.14359 -0.14370 -1.75076 D36 0.35166 -0.00011 -0.00007 -0.12921 -0.12922 0.22244 D37 0.00189 -0.00003 0.00000 0.00227 0.00231 0.00421 D38 3.14102 0.00001 0.00000 0.00326 0.00326 -3.13890 D39 -3.13867 -0.00002 0.00000 0.00307 0.00316 -3.13551 D40 0.00046 0.00002 0.00000 0.00406 0.00411 0.00457 D41 3.05284 -0.00012 0.00010 0.02130 0.02142 3.07426 D42 -1.07245 -0.00040 0.00010 0.02353 0.02364 -1.04881 D43 1.00745 0.00004 0.00010 0.02668 0.02680 1.03425 D44 0.95166 0.00000 0.00012 0.02980 0.02989 0.98155 D45 3.10955 -0.00028 0.00012 0.03202 0.03211 -3.14152 D46 -1.09373 0.00016 0.00012 0.03518 0.03527 -1.05846 D47 -1.04259 -0.00013 0.00011 0.02240 0.02252 -1.02007 D48 1.11530 -0.00041 0.00011 0.02463 0.02475 1.14005 D49 -3.08798 0.00003 0.00011 0.02778 0.02790 -3.06008 D50 3.13762 0.00039 0.00000 0.02025 0.02024 -3.12532 D51 -1.05108 0.00038 0.00000 0.02062 0.02062 -1.03046 D52 1.05599 0.00033 0.00000 0.01970 0.01970 1.07569 D53 0.98343 -0.00012 0.00000 0.01774 0.01775 1.00118 D54 3.07791 -0.00013 0.00000 0.01812 0.01812 3.09603 D55 -1.09820 -0.00018 0.00000 0.01719 0.01720 -1.08100 D56 -1.08780 -0.00002 0.00000 0.01596 0.01596 -1.07184 D57 1.00668 -0.00004 0.00000 0.01633 0.01634 1.02301 D58 3.11375 -0.00008 0.00000 0.01541 0.01541 3.12916 D59 3.11264 0.00035 0.00002 0.03012 0.03013 -3.14042 D60 -1.08683 0.00016 0.00001 0.02696 0.02697 -1.05986 D61 1.01732 0.00029 0.00002 0.02995 0.02996 1.04728 D62 -1.03106 0.00004 0.00001 0.02881 0.02883 -1.00224 D63 1.05265 -0.00015 0.00001 0.02565 0.02567 1.07832 D64 -3.12638 -0.00002 0.00002 0.02864 0.02866 -3.09772 D65 1.03053 0.00005 0.00002 0.02831 0.02833 1.05886 D66 3.11424 -0.00014 0.00002 0.02515 0.02517 3.13942 D67 -1.06479 -0.00001 0.00002 0.02814 0.02816 -1.03663 Item Value Threshold Converged? Maximum Force 0.004152 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.287975 0.001800 NO RMS Displacement 0.077271 0.001200 NO Predicted change in Energy=-2.623192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005895 0.261527 0.037917 2 6 0 0.161601 -0.157731 1.453279 3 6 0 1.326015 -0.159477 2.205307 4 6 0 1.272922 -0.610559 3.569519 5 6 0 2.402656 -0.629551 4.350942 6 6 0 3.650723 -0.212334 3.825101 7 6 0 3.712444 0.243843 2.477857 8 6 0 2.594365 0.271483 1.683869 9 1 0 2.664298 0.620642 0.658859 10 1 0 4.667329 0.575480 2.082038 11 6 0 4.901598 -0.270354 4.648909 12 6 0 4.800601 0.202406 6.119553 13 6 0 6.147128 -0.021235 6.820483 14 1 0 6.090032 0.292375 7.867602 15 1 0 6.444763 -1.075771 6.802326 16 1 0 6.943706 0.562695 6.343425 17 6 0 4.356348 1.670793 6.203531 18 1 0 4.289810 1.993559 7.247219 19 1 0 5.076393 2.327628 5.700001 20 1 0 3.372894 1.833071 5.743401 21 1 0 4.054654 -0.417901 6.636567 22 1 0 5.222845 -1.327520 4.639468 23 1 0 5.700078 0.279936 4.135903 24 1 0 2.341996 -0.968863 5.379717 25 1 0 0.320012 -0.936750 3.977332 26 1 0 -0.748953 -0.442857 1.980603 27 1 0 -1.033545 0.205550 -0.286796 28 1 0 0.363276 1.290526 -0.108357 29 1 0 0.612597 -0.370991 -0.625717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484342 0.000000 3 C 2.572458 1.386149 0.000000 4 C 3.852026 2.432809 1.437835 0.000000 5 C 5.014047 3.693426 2.446196 1.373783 0.000000 6 C 5.277507 4.219301 2.833866 2.424426 1.417128 7 C 4.437581 3.717460 2.435569 2.805886 2.446796 8 C 3.067480 2.481075 1.437475 2.465742 2.821682 9 H 2.753477 2.738696 2.188855 3.453074 3.906778 10 H 5.099604 4.608092 3.423409 3.891180 3.424729 11 C 6.746262 5.717718 4.332237 3.801067 2.542148 12 C 7.744610 6.589699 5.246430 4.428103 3.093586 13 C 9.154119 8.040649 6.675484 5.888459 4.526560 14 H 9.915727 8.745995 7.413610 6.518692 5.178184 15 H 9.434225 8.302603 6.940731 6.116812 4.748370 16 H 9.379944 8.392228 7.014557 6.420971 5.100252 17 C 7.676410 6.595779 5.340281 4.652967 3.541268 18 H 8.563054 7.432355 6.232217 5.422963 4.339410 19 H 7.876415 6.954627 5.697711 5.257213 4.208769 20 H 6.808742 5.716715 4.547314 3.886768 2.990787 21 H 7.771502 6.487682 5.210405 4.145109 2.828069 22 H 7.135538 6.093963 4.740753 4.154601 2.919567 23 H 7.015522 6.169502 4.801324 4.551207 3.427303 24 H 5.958696 4.563877 3.429898 2.132631 1.084984 25 H 4.129592 2.646282 2.180887 1.086623 2.138075 26 H 2.199997 1.090174 2.106251 2.576967 3.947911 27 H 1.090417 2.142011 3.451282 4.566946 5.832109 28 H 1.099070 2.139352 2.895240 4.238910 5.266034 29 H 1.099353 2.138013 2.927183 4.253637 5.295121 6 7 8 9 10 6 C 0.000000 7 C 1.423718 0.000000 8 C 2.436154 1.371598 0.000000 9 H 3.419353 2.132918 1.085103 0.000000 10 H 2.166196 1.085569 2.132635 2.457562 0.000000 11 C 1.498904 2.528231 3.795836 4.660459 2.712774 12 C 2.599757 3.801019 4.954547 5.878595 4.056904 13 C 3.903955 4.985614 6.252408 7.106878 4.999874 14 H 4.748344 5.891063 7.103427 7.988077 5.964644 15 H 4.173253 5.282800 6.545170 7.410257 5.307261 16 H 4.217388 5.048300 6.380676 7.115545 4.831302 17 C 3.114643 4.041218 5.048761 5.891454 4.275877 18 H 4.121321 5.112893 6.065554 6.923415 5.369596 19 H 3.463985 4.072435 5.149515 5.843382 4.040670 20 H 2.817932 3.647563 4.418649 5.274908 4.081994 21 H 2.847763 4.224912 5.209309 6.224520 4.701692 22 H 2.092462 3.069699 4.266295 5.117298 3.235808 23 H 2.130442 2.588650 3.957019 4.628377 2.317818 24 H 2.168394 3.430681 3.906589 4.991683 4.320515 25 H 3.411978 3.892406 3.448548 4.351253 4.977765 26 H 4.776240 4.541243 3.431634 3.811604 5.512115 27 H 6.246976 5.492649 4.129117 3.839351 6.184512 28 H 5.342096 4.359011 3.037809 2.516360 4.882007 29 H 5.391212 4.429362 3.110365 2.615904 4.966749 11 12 13 14 15 11 C 0.000000 12 C 1.548062 0.000000 13 C 2.515778 1.534423 0.000000 14 H 3.476927 2.174029 1.094564 0.000000 15 H 2.768981 2.191617 1.095884 1.769879 0.000000 16 H 2.781287 2.184680 1.096858 1.767752 1.773162 17 C 2.546016 1.536415 2.539780 2.770348 3.501948 18 H 3.500114 2.177330 2.773288 2.553370 3.776577 19 H 2.807999 2.183724 2.814092 3.141371 3.830232 20 H 2.821213 2.199751 3.506413 3.777409 4.361085 21 H 2.165610 1.099328 2.137666 2.482480 2.484530 22 H 1.104938 2.170165 2.705089 3.714421 2.496882 23 H 1.097071 2.179435 2.738161 3.752039 3.082581 24 H 2.752010 2.822050 4.177659 4.672052 4.343724 25 H 4.678251 5.095338 6.548050 7.066689 6.746295 26 H 6.251267 6.953044 8.435528 9.053676 8.683268 27 H 7.733925 8.664790 10.105786 10.828070 10.383763 28 H 6.757536 7.724035 9.120443 9.869547 9.504808 29 H 6.799069 7.960329 9.284356 10.128120 9.470306 16 17 18 19 20 16 H 0.000000 17 C 2.818133 0.000000 18 H 3.147599 1.094482 0.000000 19 H 2.648743 1.097014 1.767540 0.000000 20 H 3.837263 1.097833 1.768605 1.774368 0.000000 21 H 3.064983 2.154340 2.498667 3.075555 2.515833 22 H 3.072092 3.490987 4.324406 3.808712 3.824960 23 H 2.549454 2.831109 3.821734 2.651119 3.226773 24 H 4.944708 3.421121 4.007180 4.294923 3.007632 25 H 7.191666 5.295966 5.919306 6.020541 4.484528 26 H 8.900694 6.954476 7.685214 7.446084 6.027281 27 H 10.379014 8.562841 9.396621 8.813416 7.643874 28 H 9.244311 7.478580 8.367582 7.551561 6.602668 29 H 9.461694 8.051285 9.005339 8.198947 7.283048 21 22 23 24 25 21 H 0.000000 22 H 2.486057 0.000000 23 H 3.073714 1.750783 0.000000 24 H 2.194636 2.995980 3.792531 0.000000 25 H 4.613923 4.962751 5.518205 2.460922 0.000000 26 H 6.689788 6.596557 6.837965 4.624351 2.318090 27 H 8.614605 8.109303 8.056519 6.699470 4.617332 28 H 7.876484 7.280893 6.893221 6.256127 4.653545 29 H 8.036835 7.063392 6.998514 6.278018 4.646907 26 27 28 29 26 H 0.000000 27 H 2.375400 0.000000 28 H 2.933501 1.777674 0.000000 29 H 2.941410 1.776809 1.757971 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.713336 0.305099 0.357385 2 6 0 -3.584426 -0.604961 0.040171 3 6 0 -2.246070 -0.268719 -0.090804 4 6 0 -1.296946 -1.300853 -0.408976 5 6 0 0.038929 -1.012389 -0.548634 6 6 0 0.510872 0.314481 -0.390713 7 6 0 -0.419668 1.342400 -0.067523 8 6 0 -1.756552 1.072302 0.077627 9 1 0 -2.448968 1.871307 0.321756 10 1 0 -0.053176 2.355464 0.066064 11 6 0 1.957584 0.654928 -0.585214 12 6 0 2.998942 -0.316808 0.021250 13 6 0 4.411044 0.145040 -0.362309 14 1 0 5.161329 -0.540301 0.044445 15 1 0 4.545468 0.182167 -1.449283 16 1 0 4.623605 1.143672 0.038503 17 6 0 2.835049 -0.429273 1.544753 18 1 0 3.576905 -1.117482 1.961777 19 1 0 2.980208 0.544990 2.027641 20 1 0 1.841896 -0.801441 1.828259 21 1 0 2.848131 -1.312202 -0.420304 22 1 0 2.114194 0.702777 -1.677951 23 1 0 2.143212 1.672931 -0.220829 24 1 0 0.740851 -1.805455 -0.784308 25 1 0 -1.652986 -2.319538 -0.536519 26 1 0 -3.821698 -1.665676 -0.043882 27 1 0 -5.655002 -0.237295 0.447294 28 1 0 -4.529859 0.845745 1.296530 29 1 0 -4.826647 1.072856 -0.421259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8225502 0.3879424 0.3728642 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.4063930048 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999073 0.043005 0.001649 0.001333 Ang= 4.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.263486751 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552466 -0.000932921 -0.000455318 2 6 0.000002077 0.005974506 0.002473171 3 6 -0.000277000 -0.001306815 -0.001190815 4 6 -0.000510617 0.000967139 0.000184786 5 6 -0.000499762 -0.001218748 0.000146959 6 6 0.000134615 0.001855530 -0.000537969 7 6 -0.000079975 0.000116722 0.000564959 8 6 -0.000502852 -0.001463360 -0.000342811 9 1 -0.000042277 0.000164820 -0.000080814 10 1 0.000022926 -0.000052730 -0.000030633 11 6 0.001117462 -0.002640760 -0.002127332 12 6 -0.000787492 0.000908693 0.001340584 13 6 0.000780152 0.000231585 0.000052625 14 1 -0.000143363 -0.000010476 0.000071413 15 1 -0.000160148 0.000026637 -0.000083329 16 1 -0.000108572 0.000081392 -0.000053999 17 6 -0.000045911 0.000043122 -0.000040802 18 1 -0.000002056 -0.000046265 0.000075629 19 1 0.000024190 0.000021470 -0.000038970 20 1 0.000746221 -0.000032125 0.000432004 21 1 -0.000013783 0.000138753 -0.000453705 22 1 -0.000133369 0.000429512 0.000988525 23 1 -0.000430896 0.000417000 0.000308679 24 1 0.000021524 -0.000231075 -0.000548479 25 1 -0.000061679 -0.000060079 -0.000066776 26 1 0.000459745 -0.003071334 -0.000736129 27 1 -0.000034836 -0.000154151 0.000103238 28 1 0.000011773 -0.000103481 0.000140493 29 1 -0.000038565 -0.000052563 -0.000095185 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974506 RMS 0.000994316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696924 RMS 0.000427020 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 DE= -1.05D-04 DEPred=-2.62D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 3.64D-01 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00050 0.00234 0.00237 0.00237 0.00459 Eigenvalues --- 0.01181 0.01279 0.01413 0.01660 0.01742 Eigenvalues --- 0.01764 0.01765 0.01765 0.01799 0.02159 Eigenvalues --- 0.02441 0.03482 0.03624 0.04437 0.04808 Eigenvalues --- 0.04886 0.05299 0.05342 0.05434 0.05488 Eigenvalues --- 0.06794 0.06989 0.09520 0.13231 0.14626 Eigenvalues --- 0.15428 0.15940 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16034 Eigenvalues --- 0.16054 0.16074 0.16394 0.16586 0.16950 Eigenvalues --- 0.20234 0.21933 0.22716 0.23358 0.23524 Eigenvalues --- 0.24067 0.25206 0.28001 0.28169 0.28442 Eigenvalues --- 0.28568 0.33160 0.34461 0.34740 0.34794 Eigenvalues --- 0.34799 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34822 0.34836 0.34933 0.36531 0.38341 Eigenvalues --- 0.40181 0.40651 0.41131 0.41765 0.44931 Eigenvalues --- 0.66097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.35514843D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64473 0.35527 Iteration 1 RMS(Cart)= 0.16147923 RMS(Int)= 0.07823894 Iteration 2 RMS(Cart)= 0.12972411 RMS(Int)= 0.03772048 Iteration 3 RMS(Cart)= 0.12051738 RMS(Int)= 0.00367368 Iteration 4 RMS(Cart)= 0.00562199 RMS(Int)= 0.00074782 Iteration 5 RMS(Cart)= 0.00001223 RMS(Int)= 0.00074780 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80500 -0.00010 0.00013 -0.00455 -0.00442 2.80058 R2 2.06059 0.00001 -0.00002 0.00030 0.00028 2.06087 R3 2.07694 -0.00011 0.00009 -0.00094 -0.00085 2.07610 R4 2.07748 0.00007 0.00003 0.00012 0.00015 2.07763 R5 2.61944 -0.00158 0.00180 -0.03677 -0.03497 2.58447 R6 2.06013 0.00006 0.00005 -0.00049 -0.00045 2.05968 R7 2.71711 -0.00025 -0.00043 0.00547 0.00493 2.72204 R8 2.71643 -0.00062 -0.00007 0.00063 0.00039 2.71683 R9 2.59607 0.00015 0.00003 -0.00234 -0.00226 2.59381 R10 2.05342 0.00005 0.00008 -0.00096 -0.00088 2.05254 R11 2.67798 0.00095 0.00016 -0.00153 -0.00125 2.67673 R12 2.05032 -0.00045 -0.00092 0.01171 0.01079 2.06111 R13 2.69044 -0.00034 0.00088 -0.01165 -0.01062 2.67982 R14 2.83252 0.00097 0.00140 -0.02007 -0.01866 2.81386 R15 2.59195 0.00024 -0.00087 0.00903 0.00813 2.60007 R16 2.05143 0.00002 0.00007 -0.00098 -0.00091 2.05052 R17 2.05055 0.00013 0.00013 -0.00132 -0.00120 2.04935 R18 2.92541 0.00165 -0.00203 0.02656 0.02453 2.94994 R19 2.08803 -0.00046 0.00021 -0.00289 -0.00268 2.08535 R20 2.07316 -0.00025 0.00089 -0.01114 -0.01025 2.06292 R21 2.89964 0.00026 -0.00088 0.01013 0.00925 2.90889 R22 2.90340 -0.00019 0.00128 -0.01828 -0.01700 2.88641 R23 2.07743 -0.00028 0.00035 -0.00447 -0.00412 2.07330 R24 2.06843 0.00008 -0.00015 0.00204 0.00190 2.07032 R25 2.07092 -0.00007 -0.00009 0.00115 0.00106 2.07198 R26 2.07276 -0.00002 0.00002 -0.00005 -0.00003 2.07273 R27 2.06827 0.00006 0.00006 -0.00053 -0.00047 2.06780 R28 2.07306 0.00005 -0.00005 0.00085 0.00080 2.07386 R29 2.07460 -0.00085 -0.00107 0.01413 0.01306 2.08766 A1 1.94921 -0.00021 -0.00007 0.00029 0.00022 1.94943 A2 1.93611 -0.00014 0.00002 0.00024 0.00026 1.93637 A3 1.93393 0.00014 0.00033 -0.00332 -0.00300 1.93093 A4 1.89483 0.00019 0.00006 -0.00013 -0.00008 1.89476 A5 1.89312 -0.00002 0.00026 -0.00339 -0.00314 1.88998 A6 1.85343 0.00005 -0.00061 0.00658 0.00597 1.85940 A7 2.22156 -0.00026 -0.00042 0.00982 0.00675 2.22830 A8 2.03475 0.00028 0.00021 0.00291 0.00044 2.03519 A9 2.02514 0.00007 0.00081 -0.00630 -0.00814 2.01701 A10 2.07616 -0.00003 0.00032 -0.00454 -0.00415 2.07202 A11 2.14602 -0.00022 0.00014 -0.00175 -0.00153 2.14449 A12 2.06100 0.00025 -0.00046 0.00629 0.00563 2.06663 A13 2.11024 -0.00017 0.00052 -0.00732 -0.00684 2.10340 A14 2.07447 0.00000 -0.00023 0.00264 0.00237 2.07684 A15 2.09848 0.00016 -0.00029 0.00464 0.00429 2.10277 A16 2.10495 0.00006 0.00020 -0.00221 -0.00186 2.10309 A17 2.09173 -0.00011 -0.00089 0.01151 0.01048 2.10221 A18 2.08650 0.00005 0.00069 -0.00926 -0.00873 2.07777 A19 2.07561 -0.00036 -0.00109 0.01372 0.01161 2.08721 A20 2.11722 0.00040 0.00573 -0.07631 -0.07184 2.04538 A21 2.09014 -0.00005 -0.00495 0.06470 0.05795 2.14808 A22 2.11636 0.00013 0.00075 -0.00958 -0.00858 2.10778 A23 2.07265 -0.00006 -0.00048 0.00601 0.00540 2.07805 A24 2.09417 -0.00007 -0.00026 0.00357 0.00318 2.09735 A25 2.09813 0.00008 0.00012 -0.00151 -0.00149 2.09664 A26 2.08977 -0.00006 -0.00039 0.00448 0.00413 2.09391 A27 2.09528 -0.00002 0.00027 -0.00298 -0.00266 2.09263 A28 2.04413 0.00076 0.00635 -0.08570 -0.07973 1.96440 A29 1.84935 0.00023 -0.00191 0.03293 0.02914 1.87849 A30 1.90813 -0.00012 -0.00330 0.03839 0.03451 1.94264 A31 1.89576 -0.00061 0.00139 -0.01717 -0.01586 1.87990 A32 1.91615 -0.00072 -0.00106 0.01217 0.01163 1.92779 A33 1.83828 0.00049 -0.00236 0.03097 0.02783 1.86611 A34 1.90943 -0.00019 0.00139 -0.01711 -0.01582 1.89360 A35 1.94191 0.00085 -0.00101 0.01170 0.01074 1.95265 A36 1.89519 -0.00035 0.00026 -0.00379 -0.00369 1.89150 A37 1.94773 -0.00078 -0.00084 0.01182 0.01104 1.95877 A38 1.87379 0.00039 0.00083 -0.00898 -0.00827 1.86552 A39 1.89375 0.00008 -0.00055 0.00547 0.00495 1.89870 A40 1.92780 -0.00012 -0.00080 0.00939 0.00856 1.93636 A41 1.95090 -0.00019 -0.00093 0.01074 0.00979 1.96070 A42 1.94017 -0.00011 0.00004 -0.00011 -0.00007 1.94010 A43 1.88149 0.00013 0.00081 -0.00976 -0.00900 1.87250 A44 1.87699 0.00014 0.00024 -0.00278 -0.00254 1.87445 A45 1.88371 0.00018 0.00074 -0.00863 -0.00789 1.87582 A46 1.93002 -0.00012 0.00082 -0.00909 -0.00830 1.92172 A47 1.93624 -0.00002 0.00053 -0.00444 -0.00394 1.93230 A48 1.95777 0.00018 -0.00035 0.00102 0.00067 1.95844 A49 1.87657 0.00005 0.00020 -0.00262 -0.00248 1.87409 A50 1.87719 -0.00004 -0.00031 0.00352 0.00321 1.88040 A51 1.88294 -0.00005 -0.00093 0.01214 0.01121 1.89415 D1 -3.09272 -0.00090 -0.01578 -0.03066 -0.04653 -3.13925 D2 -0.01735 0.00085 0.01087 0.09146 0.10243 0.08507 D3 -0.97636 -0.00090 -0.01574 -0.03046 -0.04629 -1.02265 D4 2.09901 0.00084 0.01091 0.09166 0.10267 2.20168 D5 1.07779 -0.00083 -0.01629 -0.02423 -0.04061 1.03718 D6 -2.13002 0.00091 0.01037 0.09789 0.10835 -2.02168 D7 -3.13753 0.00016 -0.00344 0.03596 0.03232 -3.10521 D8 0.00436 0.00004 -0.00478 0.04734 0.04230 0.04666 D9 0.06997 -0.00158 -0.02997 -0.08588 -0.11559 -0.04562 D10 -3.07133 -0.00170 -0.03131 -0.07450 -0.10561 3.10625 D11 3.14113 -0.00010 -0.00071 0.00249 0.00145 -3.14061 D12 -0.00244 0.00007 0.00161 -0.01842 -0.01647 -0.01891 D13 -0.00075 0.00001 0.00057 -0.00834 -0.00808 -0.00883 D14 3.13888 0.00018 0.00288 -0.02925 -0.02600 3.11287 D15 -3.13942 -0.00007 -0.00025 0.00113 0.00054 -3.13888 D16 0.00368 0.00010 0.00008 0.00422 0.00458 0.00827 D17 0.00246 -0.00019 -0.00158 0.01242 0.01049 0.01295 D18 -3.13762 -0.00002 -0.00124 0.01551 0.01453 -3.12308 D19 -0.00763 0.00024 0.00285 -0.02452 -0.02091 -0.02853 D20 3.13652 0.00025 0.00427 -0.04486 -0.03934 3.09718 D21 3.13596 0.00007 0.00050 -0.00332 -0.00271 3.13325 D22 -0.00308 0.00008 0.00193 -0.02367 -0.02115 -0.02423 D23 0.01410 -0.00031 -0.00519 0.05282 0.04756 0.06166 D24 -3.10498 -0.00001 0.00476 -0.05664 -0.04860 3.12961 D25 -3.13004 -0.00032 -0.00662 0.07313 0.06577 -3.06427 D26 0.03407 -0.00002 0.00333 -0.03633 -0.03039 0.00368 D27 -0.01244 0.00013 0.00419 -0.04890 -0.04516 -0.05760 D28 3.12730 0.00019 0.00449 -0.04954 -0.04612 3.08118 D29 3.10699 -0.00016 -0.00529 0.05697 0.05518 -3.12101 D30 -0.03645 -0.00010 -0.00499 0.05633 0.05422 0.01776 D31 -0.74900 -0.00068 0.03665 -0.55776 -0.52141 -1.27041 D32 1.36813 -0.00081 0.04113 -0.60992 -0.56983 0.79830 D33 -2.94185 -0.00019 0.03598 -0.53992 -0.50355 2.83778 D34 2.41529 -0.00037 0.04658 -0.66745 -0.62054 1.79475 D35 -1.75076 -0.00050 0.05105 -0.71961 -0.66896 -2.41972 D36 0.22244 0.00012 0.04591 -0.64961 -0.60268 -0.38024 D37 0.00421 0.00012 -0.00082 0.01634 0.01609 0.02029 D38 -3.13890 -0.00005 -0.00116 0.01325 0.01205 -3.12685 D39 -3.13551 0.00007 -0.00112 0.01699 0.01706 -3.11845 D40 0.00457 -0.00011 -0.00146 0.01390 0.01303 0.01759 D41 3.07426 0.00027 -0.00761 0.11085 0.10361 -3.10531 D42 -1.04881 -0.00028 -0.00840 0.12184 0.11376 -0.93504 D43 1.03425 0.00010 -0.00952 0.13325 0.12405 1.15830 D44 0.98155 -0.00007 -0.01062 0.13956 0.12844 1.10999 D45 -3.14152 -0.00062 -0.01141 0.15056 0.13859 -3.00293 D46 -1.05846 -0.00024 -0.01253 0.16197 0.14888 -0.90959 D47 -1.02007 0.00007 -0.00800 0.10564 0.09788 -0.92218 D48 1.14005 -0.00048 -0.00879 0.11664 0.10803 1.24808 D49 -3.06008 -0.00009 -0.00991 0.12804 0.11832 -2.94176 D50 -3.12532 0.00028 -0.00719 0.09530 0.08804 -3.03728 D51 -1.03046 0.00024 -0.00733 0.09642 0.08906 -0.94141 D52 1.07569 0.00026 -0.00700 0.09271 0.08565 1.16134 D53 1.00118 -0.00013 -0.00630 0.08441 0.07810 1.07928 D54 3.09603 -0.00017 -0.00644 0.08553 0.07912 -3.10803 D55 -1.08100 -0.00015 -0.00611 0.08182 0.07571 -1.00529 D56 -1.07184 -0.00002 -0.00567 0.07655 0.07092 -1.00092 D57 1.02301 -0.00006 -0.00580 0.07768 0.07194 1.09495 D58 3.12916 -0.00004 -0.00548 0.07396 0.06853 -3.08549 D59 -3.14042 0.00013 -0.01071 0.13859 0.12785 -3.01257 D60 -1.05986 0.00010 -0.00958 0.12656 0.11697 -0.94289 D61 1.04728 0.00015 -0.01065 0.13969 0.12902 1.17631 D62 -1.00224 -0.00008 -0.01024 0.13333 0.12310 -0.87914 D63 1.07832 -0.00010 -0.00912 0.12130 0.11222 1.19054 D64 -3.09772 -0.00006 -0.01018 0.13443 0.12427 -2.97345 D65 1.05886 -0.00001 -0.01007 0.13272 0.12265 1.18150 D66 3.13942 -0.00003 -0.00894 0.12069 0.11177 -3.03200 D67 -1.03663 0.00001 -0.01001 0.13382 0.12382 -0.91281 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 1.279090 0.001800 NO RMS Displacement 0.364961 0.001200 NO Predicted change in Energy=-9.719652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015899 0.519744 0.221857 2 6 0 0.220205 -0.163055 1.521231 3 6 0 1.367961 -0.223112 2.262512 4 6 0 1.362920 -0.983918 3.485634 5 6 0 2.493948 -1.068118 4.258730 6 6 0 3.693726 -0.436716 3.848561 7 6 0 3.703236 0.349313 2.668279 8 6 0 2.579273 0.450872 1.881198 9 1 0 2.606311 1.044829 0.974249 10 1 0 4.611454 0.875115 2.392444 11 6 0 4.871577 -0.562227 4.750847 12 6 0 4.731896 0.304332 6.041746 13 6 0 6.015223 0.146566 6.877022 14 1 0 5.918563 0.654071 7.843129 15 1 0 6.251813 -0.904024 7.083115 16 1 0 6.879194 0.583845 6.361846 17 6 0 4.430292 1.765881 5.716289 18 1 0 4.468150 2.369817 6.627978 19 1 0 5.178208 2.171503 5.023136 20 1 0 3.429081 1.895821 5.267792 21 1 0 3.908492 -0.100979 6.642958 22 1 0 4.943327 -1.618600 5.061791 23 1 0 5.799124 -0.321205 4.228103 24 1 0 2.477448 -1.609968 5.205165 25 1 0 0.445213 -1.474670 3.796623 26 1 0 -0.617336 -0.746832 1.902930 27 1 0 -1.006837 0.403196 -0.138362 28 1 0 0.238050 1.592625 0.302768 29 1 0 0.698071 0.115510 -0.539715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482002 0.000000 3 C 2.558160 1.367643 0.000000 4 C 3.837670 2.416298 1.440444 0.000000 5 C 4.995836 3.671913 2.442697 1.372585 0.000000 6 C 5.253019 4.190072 2.823183 2.421529 1.416466 7 C 4.428372 3.702667 2.438406 2.814721 2.449699 8 C 3.054348 2.464079 1.437683 2.472317 2.822635 9 H 2.748098 2.729776 2.191075 3.459609 3.907044 10 H 5.094787 4.595636 3.426840 3.899236 3.426808 11 C 6.727557 5.676708 4.310700 3.753566 2.480167 12 C 7.493873 6.403816 5.086930 4.420779 3.173511 13 C 8.967852 7.896998 6.559527 5.867147 4.553052 14 H 9.640709 8.550168 7.254013 6.513420 5.248032 15 H 9.380331 8.237954 6.895931 6.070381 4.703789 16 H 9.209147 8.266289 6.915880 6.415586 5.136386 17 C 7.157409 6.248531 5.026185 4.684654 3.729003 18 H 8.017711 7.109103 5.949096 5.546559 4.618464 19 H 7.240858 6.503483 5.279508 5.184305 4.276064 20 H 6.245387 5.345332 4.215424 3.967115 3.267663 21 H 7.534462 6.311846 5.065325 4.150688 2.936126 22 H 7.230285 6.079643 4.750430 3.963130 2.635791 23 H 7.085400 6.202942 4.848543 4.546465 3.388658 24 H 5.952164 4.556322 3.437082 2.142637 1.090693 25 H 4.115938 2.635976 2.184344 1.086158 2.139192 26 H 2.198001 1.089938 2.084463 2.546091 3.915752 27 H 1.090564 2.140215 3.434548 4.546777 5.809877 28 H 1.098622 2.137144 2.900724 4.246711 5.274303 29 H 1.099434 2.133882 2.901016 4.225424 5.258443 6 7 8 9 10 6 C 0.000000 7 C 1.418097 0.000000 8 C 2.429060 1.375900 0.000000 9 H 3.411615 2.134648 1.084469 0.000000 10 H 2.164117 1.085086 2.138016 2.461844 0.000000 11 C 1.489028 2.555977 3.809975 4.687937 2.774109 12 C 2.537126 3.527101 4.686727 5.544905 3.695633 13 C 3.860199 4.806236 6.070964 6.875338 4.755290 14 H 4.700669 5.637342 6.836429 7.635785 5.609578 15 H 4.150244 5.249465 6.510240 7.376039 5.278116 16 H 4.183940 4.876900 6.211538 6.891751 4.580790 17 C 2.980331 3.438844 4.456842 5.131644 3.445901 18 H 4.025111 4.510737 5.457300 6.098089 4.493820 19 H 3.222751 3.322841 4.425699 4.927224 2.987034 20 H 2.743171 3.037156 3.778765 4.453723 3.272228 21 H 2.822676 4.005368 4.974507 5.928138 4.417442 22 H 2.104823 3.337575 4.470753 5.409575 3.667993 23 H 2.142450 2.697293 4.058509 4.758956 2.492265 24 H 2.167078 3.431782 3.912312 4.996519 4.317525 25 H 3.410701 3.900614 3.454095 4.357065 4.985055 26 H 4.739927 4.522680 3.413690 3.803209 5.496415 27 H 6.220635 5.483148 4.115954 3.834636 6.180038 28 H 5.350942 4.375955 3.045714 2.521831 4.899819 29 H 5.341898 4.401921 3.084187 2.607126 4.948649 11 12 13 14 15 11 C 0.000000 12 C 1.561043 0.000000 13 C 2.516134 1.539319 0.000000 14 H 3.483930 2.185287 1.095568 0.000000 15 H 2.731547 2.203344 1.096444 1.765315 0.000000 16 H 2.817680 2.188945 1.096843 1.766902 1.768499 17 C 2.558691 1.527420 2.545876 2.823919 3.509209 18 H 3.504748 2.163206 2.719982 2.554227 3.755881 19 H 2.764316 2.173267 2.870167 3.286805 3.854220 20 H 2.896555 2.197537 3.512498 3.791019 4.370624 21 H 2.172641 1.097145 2.134099 2.459857 2.515904 22 H 1.103521 2.168567 2.749515 3.721822 2.511674 23 H 1.091648 2.195352 2.698569 3.746177 2.948847 24 H 2.652550 3.073588 4.289099 4.891421 4.274446 25 H 4.619069 5.155684 6.568278 7.131852 6.696512 26 H 6.186508 6.844635 8.338500 8.942397 8.604896 27 H 7.706630 8.434249 9.929289 10.570160 10.322139 28 H 6.774834 7.402041 8.870605 9.487158 9.400623 29 H 6.772557 7.721595 9.125845 9.890180 9.486361 16 17 18 19 20 16 H 0.000000 17 C 2.794830 0.000000 18 H 3.012250 1.094234 0.000000 19 H 2.684428 1.097438 1.766077 0.000000 20 H 3.849872 1.104744 1.776075 1.787541 0.000000 21 H 3.061548 2.148525 2.533432 3.065972 2.471463 22 H 3.207567 3.485152 4.311172 3.797571 3.832302 23 H 2.557054 2.905912 3.843499 2.689090 3.407823 24 H 5.052335 3.933345 4.671828 4.650459 3.633192 25 H 7.225923 5.483352 6.243451 6.099193 4.735823 26 H 8.823299 6.806907 7.609320 7.200049 5.888922 27 H 10.221292 8.105320 8.923364 8.247590 7.150650 28 H 9.046262 6.849170 7.648925 6.857269 5.909828 29 H 9.276700 7.469323 8.406618 7.432634 6.659959 21 22 23 24 25 21 H 0.000000 22 H 2.423664 0.000000 23 H 3.074819 1.763706 0.000000 24 H 2.528277 2.470059 3.694468 0.000000 25 H 4.688598 4.674869 5.493725 2.476343 0.000000 26 H 6.585448 6.454406 6.838022 4.607326 2.290160 27 H 8.390528 8.156819 8.118612 6.689271 4.595534 28 H 7.519206 7.422931 7.070823 6.269371 4.653841 29 H 7.870481 7.239213 6.995967 6.256765 4.625628 26 27 28 29 26 H 0.000000 27 H 2.375109 0.000000 28 H 2.960618 1.777380 0.000000 29 H 2.905243 1.774981 1.761609 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570100 0.648273 0.213066 2 6 0 -3.516676 -0.380617 0.380434 3 6 0 -2.192328 -0.281765 0.053668 4 6 0 -1.341449 -1.425705 0.259304 5 6 0 -0.006572 -1.366884 -0.054754 6 6 0 0.548269 -0.191691 -0.618180 7 6 0 -0.267459 0.955724 -0.788549 8 6 0 -1.606883 0.919798 -0.475893 9 1 0 -2.220540 1.801491 -0.624607 10 1 0 0.179635 1.868689 -1.168041 11 6 0 2.007230 -0.202999 -0.915684 12 6 0 2.882028 -0.124867 0.374851 13 6 0 4.363710 -0.089882 -0.040960 14 1 0 5.017980 -0.141411 0.836276 15 1 0 4.632241 -0.926159 -0.697254 16 1 0 4.603327 0.837857 -0.574766 17 6 0 2.499342 1.066609 1.250608 18 1 0 3.210777 1.171086 2.075406 19 1 0 2.528864 1.998794 0.672223 20 1 0 1.490811 0.956608 1.687901 21 1 0 2.733973 -1.047723 0.949432 22 1 0 2.238015 -1.156793 -1.420436 23 1 0 2.276981 0.596437 -1.608381 24 1 0 0.645098 -2.219582 0.139783 25 1 0 -1.768160 -2.329671 0.684160 26 1 0 -3.840856 -1.357216 0.739776 27 1 0 -5.539728 0.293258 0.563945 28 1 0 -4.314107 1.565254 0.761322 29 1 0 -4.668970 0.933121 -0.844214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6413695 0.4099193 0.3920722 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.9607999420 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.64D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.934146 0.356750 0.008704 0.005056 Ang= 41.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.262714770 A.U. after 15 cycles NFock= 15 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067199 0.003248946 -0.000267026 2 6 -0.010637499 -0.007308025 -0.009865508 3 6 0.011395112 0.000428684 0.007872012 4 6 0.001001731 0.001761898 0.001531281 5 6 -0.004874951 -0.002239353 -0.000528973 6 6 -0.003342955 0.000562248 0.006891389 7 6 -0.000910745 -0.000335554 -0.003794672 8 6 0.003407321 -0.000334794 0.003765053 9 1 -0.000475066 0.000327094 -0.000353179 10 1 0.000694575 -0.000991348 -0.000784418 11 6 -0.000033815 -0.008720577 -0.001233852 12 6 0.005466381 -0.001366715 0.005619388 13 6 0.002138671 0.001133079 -0.000467666 14 1 -0.001312859 0.000594704 -0.000732399 15 1 -0.001579901 0.000011410 -0.000852528 16 1 -0.000203396 0.000234716 -0.000317446 17 6 -0.002563268 0.003028659 -0.000810302 18 1 -0.000841803 0.000674311 -0.000086131 19 1 -0.000519528 0.001105562 0.000054660 20 1 0.005552789 -0.000044202 0.002047176 21 1 -0.002371388 -0.000872725 -0.001990732 22 1 0.001166923 0.003471500 -0.000465378 23 1 0.001510442 0.003731856 -0.000750803 24 1 0.000286228 -0.000189768 -0.004332098 25 1 -0.000358958 -0.000212648 -0.000384503 26 1 -0.001779602 0.002139175 0.000613087 27 1 -0.000040970 0.000093922 0.000226554 28 1 0.000167430 0.000062448 -0.000840765 29 1 0.000126301 0.000005497 0.000237778 ------------------------------------------------------------------- Cartesian Forces: Max 0.011395112 RMS 0.003183976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016397495 RMS 0.002241681 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 DE= 7.72D-04 DEPred=-9.72D-04 R=-7.94D-01 Trust test=-7.94D-01 RLast= 1.58D+00 DXMaxT set to 3.57D-01 ITU= -1 0 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54724. Iteration 1 RMS(Cart)= 0.12422615 RMS(Int)= 0.02486144 Iteration 2 RMS(Cart)= 0.07897698 RMS(Int)= 0.00149436 Iteration 3 RMS(Cart)= 0.00238859 RMS(Int)= 0.00019218 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00019218 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80058 0.00224 0.00242 0.00000 0.00242 2.80300 R2 2.06087 -0.00004 -0.00015 0.00000 -0.00015 2.06072 R3 2.07610 0.00003 0.00046 0.00000 0.00046 2.07656 R4 2.07763 -0.00009 -0.00008 0.00000 -0.00008 2.07754 R5 2.58447 0.01640 0.01914 0.00000 0.01914 2.60361 R6 2.05968 0.00044 0.00024 0.00000 0.00024 2.05993 R7 2.72204 -0.00024 -0.00270 0.00000 -0.00267 2.71938 R8 2.71683 0.00036 -0.00021 0.00000 -0.00018 2.71665 R9 2.59381 -0.00006 0.00124 0.00000 0.00123 2.59504 R10 2.05254 0.00029 0.00048 0.00000 0.00048 2.05302 R11 2.67673 0.00392 0.00068 0.00000 0.00065 2.67738 R12 2.06111 -0.00367 -0.00590 0.00000 -0.00590 2.05521 R13 2.67982 0.00146 0.00581 0.00000 0.00578 2.68559 R14 2.81386 0.00484 0.01021 0.00000 0.01021 2.82407 R15 2.60007 -0.00278 -0.00445 0.00000 -0.00444 2.59563 R16 2.05052 0.00030 0.00050 0.00000 0.00050 2.05102 R17 2.04935 0.00046 0.00065 0.00000 0.00065 2.05001 R18 2.94994 0.00417 -0.01342 0.00000 -0.01342 2.93652 R19 2.08535 -0.00338 0.00147 0.00000 0.00147 2.08682 R20 2.06292 0.00247 0.00561 0.00000 0.00561 2.06852 R21 2.90889 -0.00228 -0.00506 0.00000 -0.00506 2.90383 R22 2.88641 0.00398 0.00930 0.00000 0.00930 2.89571 R23 2.07330 0.00101 0.00226 0.00000 0.00226 2.07556 R24 2.07032 -0.00026 -0.00104 0.00000 -0.00104 2.06928 R25 2.07198 -0.00051 -0.00058 0.00000 -0.00058 2.07140 R26 2.07273 0.00009 0.00001 0.00000 0.00001 2.07275 R27 2.06780 0.00027 0.00026 0.00000 0.00026 2.06806 R28 2.07386 0.00002 -0.00044 0.00000 -0.00044 2.07342 R29 2.08766 -0.00587 -0.00715 0.00000 -0.00715 2.08052 A1 1.94943 -0.00030 -0.00012 0.00000 -0.00012 1.94931 A2 1.93637 0.00123 -0.00014 0.00000 -0.00014 1.93623 A3 1.93093 -0.00050 0.00164 0.00000 0.00164 1.93257 A4 1.89476 -0.00028 0.00004 0.00000 0.00004 1.89480 A5 1.88998 0.00029 0.00172 0.00000 0.00172 1.89170 A6 1.85940 -0.00046 -0.00327 0.00000 -0.00327 1.85613 A7 2.22830 -0.00079 -0.00369 0.00000 -0.00297 2.22533 A8 2.03519 -0.00065 -0.00024 0.00000 0.00048 2.03567 A9 2.01701 0.00157 0.00445 0.00000 0.00517 2.02218 A10 2.07202 0.00120 0.00227 0.00000 0.00225 2.07426 A11 2.14449 0.00004 0.00084 0.00000 0.00082 2.14531 A12 2.06663 -0.00124 -0.00308 0.00000 -0.00303 2.06360 A13 2.10340 0.00051 0.00374 0.00000 0.00375 2.10715 A14 2.07684 -0.00066 -0.00130 0.00000 -0.00129 2.07555 A15 2.10277 0.00016 -0.00235 0.00000 -0.00234 2.10043 A16 2.10309 0.00069 0.00102 0.00000 0.00097 2.10407 A17 2.10221 -0.00076 -0.00574 0.00000 -0.00570 2.09651 A18 2.07777 0.00008 0.00478 0.00000 0.00482 2.08259 A19 2.08721 -0.00269 -0.00635 0.00000 -0.00609 2.08112 A20 2.04538 0.00986 0.03931 0.00000 0.03968 2.08507 A21 2.14808 -0.00707 -0.03171 0.00000 -0.03130 2.11679 A22 2.10778 0.00104 0.00469 0.00000 0.00464 2.11242 A23 2.07805 -0.00057 -0.00296 0.00000 -0.00293 2.07512 A24 2.09735 -0.00048 -0.00174 0.00000 -0.00171 2.09564 A25 2.09664 0.00173 0.00082 0.00000 0.00084 2.09748 A26 2.09391 -0.00132 -0.00226 0.00000 -0.00227 2.09164 A27 2.09263 -0.00041 0.00145 0.00000 0.00144 2.09407 A28 1.96440 0.00497 0.04363 0.00000 0.04373 2.00814 A29 1.87849 -0.00073 -0.01595 0.00000 -0.01548 1.86301 A30 1.94264 -0.00112 -0.01888 0.00000 -0.01875 1.92389 A31 1.87990 -0.00108 0.00868 0.00000 0.00871 1.88861 A32 1.92779 -0.00346 -0.00637 0.00000 -0.00650 1.92128 A33 1.86611 0.00133 -0.01523 0.00000 -0.01503 1.85108 A34 1.89360 0.00021 0.00866 0.00000 0.00869 1.90229 A35 1.95265 0.00311 -0.00588 0.00000 -0.00589 1.94676 A36 1.89150 -0.00222 0.00202 0.00000 0.00206 1.89356 A37 1.95877 -0.00328 -0.00604 0.00000 -0.00606 1.95271 A38 1.86552 0.00194 0.00453 0.00000 0.00456 1.87008 A39 1.89870 0.00018 -0.00271 0.00000 -0.00272 1.89599 A40 1.93636 -0.00179 -0.00468 0.00000 -0.00468 1.93168 A41 1.96070 -0.00198 -0.00536 0.00000 -0.00535 1.95534 A42 1.94010 0.00020 0.00004 0.00000 0.00004 1.94014 A43 1.87250 0.00180 0.00492 0.00000 0.00493 1.87743 A44 1.87445 0.00087 0.00139 0.00000 0.00139 1.87584 A45 1.87582 0.00115 0.00432 0.00000 0.00432 1.88014 A46 1.92172 0.00073 0.00454 0.00000 0.00455 1.92627 A47 1.93230 0.00150 0.00216 0.00000 0.00216 1.93446 A48 1.95844 0.00042 -0.00037 0.00000 -0.00037 1.95807 A49 1.87409 -0.00084 0.00135 0.00000 0.00137 1.87546 A50 1.88040 -0.00085 -0.00176 0.00000 -0.00176 1.87865 A51 1.89415 -0.00109 -0.00614 0.00000 -0.00614 1.88802 D1 -3.13925 0.00099 0.02546 0.00000 0.02549 -3.11376 D2 0.08507 -0.00104 -0.05605 0.00000 -0.05608 0.02899 D3 -1.02265 0.00128 0.02533 0.00000 0.02536 -0.99729 D4 2.20168 -0.00075 -0.05618 0.00000 -0.05621 2.14546 D5 1.03718 0.00117 0.02222 0.00000 0.02226 1.05944 D6 -2.02168 -0.00086 -0.05929 0.00000 -0.05932 -2.08100 D7 -3.10521 -0.00081 -0.01769 0.00000 -0.01765 -3.12286 D8 0.04666 -0.00091 -0.02315 0.00000 -0.02310 0.02356 D9 -0.04562 0.00111 0.06325 0.00000 0.06320 0.01758 D10 3.10625 0.00101 0.05779 0.00000 0.05775 -3.11918 D11 -3.14061 -0.00029 -0.00079 0.00000 -0.00071 -3.14132 D12 -0.01891 0.00043 0.00901 0.00000 0.00893 -0.00998 D13 -0.00883 -0.00019 0.00442 0.00000 0.00450 -0.00433 D14 3.11287 0.00052 0.01423 0.00000 0.01414 3.12701 D15 -3.13888 0.00027 -0.00030 0.00000 -0.00021 -3.13909 D16 0.00827 -0.00011 -0.00251 0.00000 -0.00258 0.00568 D17 0.01295 0.00016 -0.00574 0.00000 -0.00565 0.00730 D18 -3.12308 -0.00022 -0.00795 0.00000 -0.00802 -3.13111 D19 -0.02853 0.00062 0.01144 0.00000 0.01125 -0.01728 D20 3.09718 0.00126 0.02153 0.00000 0.02122 3.11839 D21 3.13325 -0.00009 0.00148 0.00000 0.00146 3.13471 D22 -0.02423 0.00055 0.01157 0.00000 0.01142 -0.01280 D23 0.06166 -0.00111 -0.02603 0.00000 -0.02602 0.03564 D24 3.12961 0.00004 0.02659 0.00000 0.02577 -3.12780 D25 -3.06427 -0.00173 -0.03599 0.00000 -0.03581 -3.10008 D26 0.00368 -0.00058 0.01663 0.00000 0.01598 0.01966 D27 -0.05760 0.00107 0.02471 0.00000 0.02483 -0.03277 D28 3.08118 0.00149 0.02524 0.00000 0.02552 3.10669 D29 -3.12101 -0.00092 -0.03020 0.00000 -0.03109 3.13109 D30 0.01776 -0.00050 -0.02967 0.00000 -0.03041 -0.01264 D31 -1.27041 -0.00159 0.28534 0.00000 0.28539 -0.98502 D32 0.79830 -0.00047 0.31184 0.00000 0.31209 1.11039 D33 2.83778 0.00007 0.27556 0.00000 0.27545 3.11323 D34 1.79475 -0.00016 0.33958 0.00000 0.33951 2.13427 D35 -2.41972 0.00096 0.36609 0.00000 0.36621 -2.05351 D36 -0.38024 0.00151 0.32981 0.00000 0.32957 -0.05067 D37 0.02029 -0.00053 -0.00880 0.00000 -0.00895 0.01134 D38 -3.12685 -0.00015 -0.00660 0.00000 -0.00659 -3.13344 D39 -3.11845 -0.00095 -0.00934 0.00000 -0.00964 -3.12809 D40 0.01759 -0.00057 -0.00713 0.00000 -0.00728 0.01031 D41 -3.10531 0.00094 -0.05670 0.00000 -0.05679 3.12108 D42 -0.93504 -0.00096 -0.06226 0.00000 -0.06234 -0.99738 D43 1.15830 -0.00028 -0.06788 0.00000 -0.06796 1.09033 D44 1.10999 -0.00038 -0.07029 0.00000 -0.07016 1.03983 D45 -3.00293 -0.00229 -0.07584 0.00000 -0.07570 -3.07863 D46 -0.90959 -0.00161 -0.08147 0.00000 -0.08133 -0.99091 D47 -0.92218 0.00053 -0.05356 0.00000 -0.05363 -0.97581 D48 1.24808 -0.00138 -0.05912 0.00000 -0.05917 1.18891 D49 -2.94176 -0.00070 -0.06475 0.00000 -0.06480 -3.00656 D50 -3.03728 0.00116 -0.04818 0.00000 -0.04816 -3.08544 D51 -0.94141 0.00086 -0.04874 0.00000 -0.04872 -0.99013 D52 1.16134 0.00112 -0.04687 0.00000 -0.04686 1.11448 D53 1.07928 -0.00074 -0.04274 0.00000 -0.04274 1.03654 D54 -3.10803 -0.00103 -0.04330 0.00000 -0.04330 3.13185 D55 -1.00529 -0.00078 -0.04143 0.00000 -0.04144 -1.04672 D56 -1.00092 -0.00031 -0.03881 0.00000 -0.03882 -1.03974 D57 1.09495 -0.00061 -0.03937 0.00000 -0.03938 1.05557 D58 -3.08549 -0.00035 -0.03750 0.00000 -0.03751 -3.12300 D59 -3.01257 -0.00074 -0.06996 0.00000 -0.06996 -3.08252 D60 -0.94289 -0.00039 -0.06401 0.00000 -0.06401 -1.00689 D61 1.17631 -0.00044 -0.07061 0.00000 -0.07060 1.10571 D62 -0.87914 -0.00058 -0.06737 0.00000 -0.06737 -0.94650 D63 1.19054 -0.00023 -0.06141 0.00000 -0.06142 1.12912 D64 -2.97345 -0.00027 -0.06801 0.00000 -0.06801 -3.04146 D65 1.18150 -0.00003 -0.06712 0.00000 -0.06712 1.11439 D66 -3.03200 0.00032 -0.06116 0.00000 -0.06117 -3.09317 D67 -0.91281 0.00027 -0.06776 0.00000 -0.06776 -0.98057 Item Value Threshold Converged? Maximum Force 0.016397 0.000450 NO RMS Force 0.002242 0.000300 NO Maximum Displacement 0.680580 0.001800 NO RMS Displacement 0.198945 0.001200 NO Predicted change in Energy=-1.050572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004206 0.384204 0.121713 2 6 0 0.185910 -0.159216 1.489852 3 6 0 1.345857 -0.190665 2.232675 4 6 0 1.316025 -0.787574 3.541730 5 6 0 2.449444 -0.839434 4.315325 6 6 0 3.676784 -0.324044 3.830184 7 6 0 3.714228 0.288488 2.548355 8 6 0 2.590402 0.352984 1.761278 9 1 0 2.640115 0.817795 0.782347 10 1 0 4.649952 0.710652 2.195957 11 6 0 4.899228 -0.409120 4.685591 12 6 0 4.768670 0.248630 6.087392 13 6 0 6.085803 0.055683 6.854982 14 1 0 6.004820 0.459658 7.869531 15 1 0 6.360503 -1.001988 6.940937 16 1 0 6.913556 0.576353 6.358183 17 6 0 4.380912 1.727289 5.981157 18 1 0 4.352921 2.186008 6.974352 19 1 0 5.115348 2.281376 5.383283 20 1 0 3.389877 1.865300 5.521898 21 1 0 3.986354 -0.279842 6.648684 22 1 0 5.114461 -1.482972 4.826975 23 1 0 5.762198 0.005350 4.154854 24 1 0 2.410714 -1.273402 5.311808 25 1 0 0.378120 -1.189559 3.914604 26 1 0 -0.696418 -0.585173 1.967663 27 1 0 -1.031130 0.301465 -0.210535 28 1 0 0.302937 1.440696 0.075944 29 1 0 0.642685 -0.149325 -0.596860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483282 0.000000 3 C 2.566450 1.377770 0.000000 4 C 3.845835 2.425323 1.439032 0.000000 5 C 5.006283 3.683691 2.444634 1.373237 0.000000 6 C 5.267087 4.206010 2.828965 2.423066 1.416810 7 C 4.434188 3.710781 2.436888 2.809997 2.448279 8 C 3.062280 2.473378 1.437589 2.468789 2.822214 9 H 2.751809 2.734636 2.189874 3.456098 3.907006 10 H 5.098236 4.602491 3.425020 3.894978 3.425890 11 C 6.739406 5.700049 4.323305 3.780343 2.514698 12 C 7.635956 6.504260 5.173729 4.413035 3.114949 13 C 9.079133 7.977439 6.625217 5.868518 4.524842 14 H 9.800089 8.656964 7.341867 6.501558 5.192371 15 H 9.424747 8.279504 6.926229 6.086653 4.713453 16 H 9.309651 8.336842 6.971902 6.412883 5.109405 17 C 7.435894 6.428745 5.190493 4.654984 3.618512 18 H 8.313633 7.276250 6.097091 5.463317 4.454992 19 H 7.576751 6.739040 5.499671 5.219639 4.241112 20 H 6.543578 5.533667 4.384518 3.906363 3.107381 21 H 7.674622 6.408703 5.146000 4.128150 2.849526 22 H 7.193090 6.097485 4.754243 4.069835 2.788950 23 H 7.040186 6.182580 4.820504 4.557752 3.422535 24 H 5.956175 4.560538 3.433264 2.137183 1.087569 25 H 4.123416 2.641585 2.182473 1.086413 2.138586 26 H 2.199567 1.090067 2.096844 2.562924 3.933525 27 H 1.090484 2.141198 3.444058 4.557919 5.822324 28 H 1.098867 2.138352 2.898364 4.243018 5.270564 29 H 1.099389 2.136143 2.915893 4.241306 5.279223 6 7 8 9 10 6 C 0.000000 7 C 1.421155 0.000000 8 C 2.432892 1.373549 0.000000 9 H 3.415814 2.133699 1.084816 0.000000 10 H 2.165260 1.085350 2.135092 2.459515 0.000000 11 C 1.494433 2.541389 3.803037 4.673781 2.741224 12 C 2.571995 3.692995 4.844688 5.744406 3.920564 13 C 3.885482 4.921950 6.184823 7.023566 4.919062 14 H 4.727607 5.795776 6.998599 7.853514 5.838503 15 H 4.163982 5.287993 6.548167 7.421666 5.326722 16 H 4.204545 4.983308 6.314357 7.029264 4.739839 17 C 3.054579 3.781368 4.785605 5.557443 3.928571 18 H 4.079623 4.857774 5.800224 6.568611 5.009787 19 H 3.357052 3.737854 4.817984 5.425630 3.583688 20 H 2.781626 3.381346 4.131407 4.911492 3.739370 21 H 2.835795 4.148463 5.122099 6.118095 4.609580 22 H 2.098480 3.207932 4.374941 5.270193 3.456879 23 H 2.136085 2.618240 3.988777 4.667041 2.360470 24 H 2.167816 3.431519 3.909435 4.994171 4.319628 25 H 3.411367 3.896264 3.451151 4.353978 4.981275 26 H 4.760469 4.533684 3.424313 3.808641 5.505901 27 H 6.235633 5.489086 4.123856 3.838027 6.183310 28 H 5.347099 4.367759 3.042362 2.519804 4.891212 29 H 5.369823 4.417968 3.099472 2.612903 4.959594 11 12 13 14 15 11 C 0.000000 12 C 1.553939 0.000000 13 C 2.516001 1.536640 0.000000 14 H 3.480602 2.179133 1.095018 0.000000 15 H 2.751982 2.196933 1.096137 1.767825 0.000000 16 H 2.797542 2.186611 1.096851 1.767369 1.771054 17 C 2.551742 1.532343 2.542536 2.794624 3.505554 18 H 3.503081 2.170940 2.748711 2.551549 3.767601 19 H 2.787876 2.178993 2.839258 3.207997 3.841507 20 H 2.854915 2.198745 3.509963 3.784857 4.365734 21 H 2.168822 1.098340 2.136076 2.472151 2.498697 22 H 1.104297 2.169485 2.724661 3.718023 2.500560 23 H 1.094615 2.186547 2.719917 3.750212 3.022410 24 H 2.707736 2.911712 4.201682 4.739519 4.281187 25 H 4.652303 5.105519 6.540191 7.072561 6.706920 26 H 6.223294 6.894533 8.384218 8.990568 8.643340 27 H 7.723090 8.561796 10.031584 10.715274 10.367197 28 H 6.767316 7.582962 9.017492 9.706385 9.475703 29 H 6.788957 7.865198 9.230358 10.040076 9.499414 16 17 18 19 20 16 H 0.000000 17 C 2.807328 0.000000 18 H 3.086666 1.094370 0.000000 19 H 2.662909 1.097206 1.766887 0.000000 20 H 3.844096 1.100962 1.771985 1.780332 0.000000 21 H 3.063654 2.151707 2.514130 3.071759 2.495409 22 H 3.134033 3.489413 4.318864 3.805232 3.829887 23 H 2.550752 2.865032 3.832872 2.666037 3.310005 24 H 4.979165 3.651555 4.301598 4.467281 3.294594 25 H 7.197323 5.366655 6.046120 6.053572 4.581074 26 H 8.862140 6.872765 7.631659 7.325312 5.944343 27 H 10.312210 8.346270 9.173992 8.543421 7.406192 28 H 9.160454 7.182170 8.034047 7.213453 6.274385 29 H 9.392713 7.795276 8.748880 7.853352 7.003212 21 22 23 24 25 21 H 0.000000 22 H 2.457391 0.000000 23 H 3.074759 1.756818 0.000000 24 H 2.292824 2.754856 3.769110 0.000000 25 H 4.617590 4.832333 5.520310 2.467924 0.000000 26 H 6.628238 6.538197 6.844431 4.616409 2.304451 27 H 8.518331 8.144262 8.080446 6.694981 4.607158 28 H 7.728437 7.366878 6.964284 6.262853 4.653945 29 H 7.980919 7.154955 6.986567 6.269117 4.637390 26 27 28 29 26 H 0.000000 27 H 2.375438 0.000000 28 H 2.946431 1.777541 0.000000 29 H 2.925737 1.775983 1.759620 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.651561 0.451787 0.340576 2 6 0 -3.551392 -0.536159 0.223454 3 6 0 -2.220528 -0.283621 -0.028094 4 6 0 -1.309856 -1.393452 -0.126914 5 6 0 0.024568 -1.186183 -0.376181 6 6 0 0.527368 0.125335 -0.561824 7 6 0 -0.357491 1.231150 -0.444009 8 6 0 -1.694684 1.044298 -0.191747 9 1 0 -2.356229 1.900409 -0.112633 10 1 0 0.039964 2.235012 -0.554806 11 6 0 1.980683 0.321600 -0.849371 12 6 0 2.947877 -0.281971 0.206548 13 6 0 4.396382 -0.027493 -0.238802 14 1 0 5.102288 -0.491853 0.457711 15 1 0 4.597903 -0.436225 -1.235720 16 1 0 4.619226 1.046117 -0.266783 17 6 0 2.673814 0.278694 1.606055 18 1 0 3.402611 -0.112609 2.322562 19 1 0 2.760757 1.372432 1.612232 20 1 0 1.670186 0.011900 1.971660 21 1 0 2.802774 -1.370431 0.229974 22 1 0 2.181608 -0.165662 -1.819771 23 1 0 2.197794 1.384721 -0.993660 24 1 0 0.707829 -2.030773 -0.427446 25 1 0 -1.692888 -2.401034 0.008569 26 1 0 -3.820926 -1.584895 0.348959 27 1 0 -5.602395 -0.029453 0.571828 28 1 0 -4.433868 1.190889 1.124061 29 1 0 -4.767712 1.017546 -0.594882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7377595 0.3955317 0.3833632 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 661.7520186139 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.57D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986391 0.164347 0.003762 0.002763 Ang= 18.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979984 -0.199000 -0.004932 -0.002367 Ang= -22.97 deg. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.263965643 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028381 0.001003831 -0.000597583 2 6 -0.005234599 -0.000492465 -0.002154161 3 6 0.005028642 -0.000232642 0.002588894 4 6 0.000433893 0.001290823 0.000896003 5 6 -0.002595092 -0.001933014 0.000059126 6 6 -0.000988329 0.003004735 0.002318802 7 6 -0.000508246 -0.000375344 -0.000892577 8 6 0.000980840 -0.000778279 0.001233824 9 1 -0.000269826 0.000218889 -0.000238670 10 1 0.000281650 -0.000512814 -0.000215820 11 6 0.001248469 -0.006054699 -0.002897234 12 6 0.002295304 -0.000309928 0.003359129 13 6 0.001292051 0.000652264 -0.000224618 14 1 -0.000717106 0.000331602 -0.000261179 15 1 -0.000835572 0.000035989 -0.000424131 16 1 -0.000115971 0.000118494 -0.000099561 17 6 -0.001182987 0.001306287 -0.000527193 18 1 -0.000415434 0.000240240 0.000036480 19 1 -0.000284799 0.000432274 0.000000470 20 1 0.002814428 -0.000094892 0.001120355 21 1 -0.001036034 -0.000122539 -0.001035484 22 1 0.000060322 0.001750049 0.001021364 23 1 -0.000028229 0.001835089 0.000019644 24 1 0.000104561 -0.000532287 -0.002346233 25 1 -0.000178593 -0.000134618 -0.000195570 26 1 -0.000261092 -0.000506643 -0.000476456 27 1 -0.000025136 -0.000039721 0.000152079 28 1 0.000111691 -0.000086372 -0.000304326 29 1 0.000053575 -0.000014311 0.000084626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054699 RMS 0.001498540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006306450 RMS 0.000993876 Search for a local minimum. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 0 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00236 0.00237 0.00243 0.00468 Eigenvalues --- 0.01274 0.01348 0.01432 0.01715 0.01741 Eigenvalues --- 0.01765 0.01765 0.01771 0.01965 0.02296 Eigenvalues --- 0.02498 0.03476 0.03864 0.04487 0.04853 Eigenvalues --- 0.04945 0.05298 0.05319 0.05457 0.05481 Eigenvalues --- 0.06804 0.06994 0.09140 0.13060 0.14631 Eigenvalues --- 0.15428 0.15966 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16019 0.16036 Eigenvalues --- 0.16065 0.16107 0.16378 0.16686 0.17030 Eigenvalues --- 0.20236 0.21937 0.22735 0.23512 0.24049 Eigenvalues --- 0.24140 0.25217 0.28067 0.28209 0.28508 Eigenvalues --- 0.28675 0.33146 0.34475 0.34754 0.34794 Eigenvalues --- 0.34801 0.34808 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34830 0.34875 0.35142 0.36466 0.38347 Eigenvalues --- 0.40584 0.41002 0.41544 0.41851 0.44646 Eigenvalues --- 0.76254 RFO step: Lambda=-6.33752053D-04 EMin= 5.88952662D-04 Quartic linear search produced a step of -0.01542. Iteration 1 RMS(Cart)= 0.07504148 RMS(Int)= 0.00140400 Iteration 2 RMS(Cart)= 0.00249094 RMS(Int)= 0.00004172 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00004170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80300 0.00092 0.00003 -0.00093 -0.00090 2.80209 R2 2.06072 -0.00002 0.00000 0.00008 0.00008 2.06080 R3 2.07656 -0.00004 0.00001 -0.00016 -0.00015 2.07640 R4 2.07754 -0.00002 0.00000 0.00016 0.00016 2.07771 R5 2.60361 0.00631 0.00024 -0.00183 -0.00159 2.60202 R6 2.05993 0.00020 0.00000 0.00016 0.00016 2.06009 R7 2.71938 -0.00016 -0.00003 0.00037 0.00033 2.71971 R8 2.71665 -0.00034 0.00000 -0.00044 -0.00044 2.71621 R9 2.59504 -0.00018 0.00002 -0.00238 -0.00236 2.59268 R10 2.05302 0.00014 0.00001 -0.00004 -0.00004 2.05298 R11 2.67738 0.00240 0.00001 0.00207 0.00208 2.67946 R12 2.05521 -0.00194 -0.00008 -0.00108 -0.00115 2.05405 R13 2.68559 0.00014 0.00007 -0.00210 -0.00203 2.68357 R14 2.82407 0.00257 0.00013 -0.00060 -0.00047 2.82360 R15 2.59563 -0.00087 -0.00006 -0.00241 -0.00247 2.59316 R16 2.05102 0.00011 0.00001 -0.00002 -0.00001 2.05101 R17 2.05001 0.00030 0.00001 0.00020 0.00021 2.05021 R18 2.93652 0.00270 -0.00017 0.00908 0.00891 2.94543 R19 2.08682 -0.00156 0.00002 -0.00404 -0.00402 2.08280 R20 2.06852 0.00066 0.00007 0.00020 0.00027 2.06880 R21 2.90383 -0.00097 -0.00006 0.00067 0.00061 2.90443 R22 2.89571 0.00154 0.00012 -0.00110 -0.00098 2.89473 R23 2.07556 0.00027 0.00003 -0.00033 -0.00030 2.07526 R24 2.06928 -0.00007 -0.00001 0.00027 0.00026 2.06955 R25 2.07140 -0.00028 -0.00001 -0.00016 -0.00017 2.07123 R26 2.07275 0.00001 0.00000 0.00020 0.00020 2.07295 R27 2.06806 0.00014 0.00000 0.00024 0.00024 2.06830 R28 2.07342 0.00003 -0.00001 0.00037 0.00037 2.07379 R29 2.08052 -0.00301 -0.00009 -0.00166 -0.00175 2.07877 A1 1.94931 -0.00024 0.00000 -0.00081 -0.00081 1.94850 A2 1.93623 0.00047 0.00000 0.00139 0.00139 1.93762 A3 1.93257 -0.00019 0.00002 -0.00165 -0.00163 1.93094 A4 1.89480 0.00000 0.00000 0.00089 0.00089 1.89569 A5 1.89170 0.00015 0.00002 -0.00031 -0.00029 1.89141 A6 1.85613 -0.00017 -0.00004 0.00055 0.00051 1.85664 A7 2.22533 -0.00068 -0.00006 -0.00012 -0.00021 2.22512 A8 2.03567 -0.00009 -0.00001 -0.00005 -0.00010 2.03557 A9 2.02218 0.00077 0.00005 0.00015 0.00015 2.02233 A10 2.07426 0.00060 0.00003 -0.00028 -0.00025 2.07402 A11 2.14531 -0.00022 0.00001 -0.00042 -0.00041 2.14489 A12 2.06360 -0.00038 -0.00004 0.00072 0.00067 2.06427 A13 2.10715 0.00018 0.00005 -0.00133 -0.00131 2.10584 A14 2.07555 -0.00030 -0.00002 0.00000 -0.00004 2.07552 A15 2.10043 0.00013 -0.00003 0.00144 0.00139 2.10182 A16 2.10407 0.00027 0.00001 0.00026 0.00026 2.10432 A17 2.09651 -0.00043 -0.00007 0.00103 0.00095 2.09747 A18 2.08259 0.00016 0.00006 -0.00125 -0.00119 2.08140 A19 2.08112 -0.00132 -0.00009 0.00102 0.00083 2.08195 A20 2.08507 0.00418 0.00050 -0.00480 -0.00440 2.08067 A21 2.11679 -0.00284 -0.00041 0.00428 0.00377 2.12056 A22 2.11242 0.00055 0.00006 -0.00080 -0.00075 2.11167 A23 2.07512 -0.00036 -0.00004 0.00042 0.00038 2.07550 A24 2.09564 -0.00019 -0.00002 0.00039 0.00036 2.09600 A25 2.09748 0.00072 0.00001 0.00075 0.00075 2.09823 A26 2.09164 -0.00062 -0.00003 -0.00032 -0.00035 2.09129 A27 2.09407 -0.00010 0.00002 -0.00042 -0.00040 2.09367 A28 2.00814 0.00213 0.00056 -0.01734 -0.01691 1.99123 A29 1.86301 0.00009 -0.00021 0.02151 0.02134 1.88435 A30 1.92389 -0.00047 -0.00024 -0.00372 -0.00425 1.91964 A31 1.88861 -0.00084 0.00011 0.00066 0.00088 1.88949 A32 1.92128 -0.00184 -0.00008 -0.00881 -0.00908 1.91220 A33 1.85108 0.00092 -0.00020 0.01122 0.01101 1.86209 A34 1.90229 0.00024 0.00011 -0.00120 -0.00109 1.90120 A35 1.94676 0.00114 -0.00007 0.00358 0.00350 1.95026 A36 1.89356 -0.00093 0.00003 -0.00734 -0.00731 1.88624 A37 1.95271 -0.00151 -0.00008 0.00003 -0.00004 1.95267 A38 1.87008 0.00088 0.00006 0.00577 0.00583 1.87590 A39 1.89599 0.00017 -0.00003 -0.00102 -0.00105 1.89493 A40 1.93168 -0.00096 -0.00006 -0.00319 -0.00325 1.92843 A41 1.95534 -0.00104 -0.00007 -0.00233 -0.00240 1.95294 A42 1.94014 0.00017 0.00000 0.00142 0.00142 1.94156 A43 1.87743 0.00094 0.00006 0.00120 0.00126 1.87869 A44 1.87584 0.00043 0.00002 0.00157 0.00159 1.87743 A45 1.88014 0.00058 0.00006 0.00160 0.00165 1.88179 A46 1.92627 0.00029 0.00006 0.00066 0.00071 1.92698 A47 1.93446 0.00064 0.00003 0.00319 0.00321 1.93767 A48 1.95807 0.00014 0.00000 -0.00201 -0.00202 1.95605 A49 1.87546 -0.00030 0.00002 -0.00046 -0.00044 1.87502 A50 1.87865 -0.00034 -0.00002 -0.00152 -0.00155 1.87710 A51 1.88802 -0.00049 -0.00008 0.00007 -0.00001 1.88801 D1 -3.11376 -0.00007 0.00032 0.00805 0.00837 -3.10539 D2 0.02899 0.00000 -0.00071 0.02797 0.02726 0.05625 D3 -0.99729 0.00009 0.00032 0.00960 0.00993 -0.98736 D4 2.14546 0.00016 -0.00072 0.02953 0.02881 2.17428 D5 1.05944 0.00005 0.00028 0.01013 0.01041 1.06984 D6 -2.08100 0.00012 -0.00076 0.03005 0.02929 -2.05171 D7 -3.12286 -0.00025 -0.00023 0.00049 0.00026 -3.12260 D8 0.02356 -0.00039 -0.00030 -0.00517 -0.00546 0.01810 D9 0.01758 -0.00033 0.00081 -0.01931 -0.01850 -0.00092 D10 -3.11918 -0.00046 0.00074 -0.02496 -0.02422 3.13978 D11 -3.14132 -0.00020 -0.00001 -0.00719 -0.00720 3.13467 D12 -0.00998 0.00025 0.00012 0.00572 0.00582 -0.00416 D13 -0.00433 -0.00007 0.00006 -0.00181 -0.00175 -0.00608 D14 3.12701 0.00038 0.00018 0.01110 0.01127 3.13828 D15 -3.13909 0.00009 -0.00001 0.00426 0.00426 -3.13483 D16 0.00568 0.00002 -0.00003 -0.00060 -0.00064 0.00505 D17 0.00730 -0.00005 -0.00007 -0.00136 -0.00143 0.00587 D18 -3.13111 -0.00012 -0.00010 -0.00621 -0.00632 -3.13743 D19 -0.01728 0.00043 0.00015 0.01388 0.01401 -0.00327 D20 3.11839 0.00083 0.00028 0.02148 0.02173 3.14012 D21 3.13471 -0.00003 0.00002 0.00079 0.00080 3.13551 D22 -0.01280 0.00037 0.00015 0.00839 0.00852 -0.00428 D23 0.03564 -0.00069 -0.00033 -0.02250 -0.02284 0.01280 D24 -3.12780 0.00017 0.00035 0.00337 0.00365 -3.12415 D25 -3.10008 -0.00108 -0.00046 -0.03004 -0.03050 -3.13058 D26 0.01966 -0.00022 0.00022 -0.00417 -0.00401 0.01565 D27 -0.03277 0.00056 0.00031 0.01941 0.01973 -0.01304 D28 3.10669 0.00072 0.00032 0.02626 0.02659 3.13328 D29 3.13109 -0.00040 -0.00037 -0.00683 -0.00728 3.12381 D30 -0.01264 -0.00024 -0.00037 0.00001 -0.00042 -0.01306 D31 -0.98502 -0.00149 0.00364 -0.14141 -0.13770 -1.12271 D32 1.11039 -0.00117 0.00398 -0.13594 -0.13202 0.97837 D33 3.11323 -0.00027 0.00352 -0.11287 -0.10936 3.00387 D34 2.13427 -0.00060 0.00433 -0.11504 -0.11064 2.02363 D35 -2.05351 -0.00027 0.00467 -0.10957 -0.10496 -2.15848 D36 -0.05067 0.00062 0.00421 -0.08650 -0.08230 -0.13298 D37 0.01134 -0.00018 -0.00011 -0.00757 -0.00769 0.00365 D38 -3.13344 -0.00011 -0.00008 -0.00270 -0.00279 -3.13622 D39 -3.12809 -0.00034 -0.00011 -0.01449 -0.01463 3.14046 D40 0.01031 -0.00027 -0.00009 -0.00962 -0.00973 0.00059 D41 3.12108 0.00065 -0.00072 0.01953 0.01875 3.13983 D42 -0.99738 -0.00032 -0.00079 0.02116 0.02031 -0.97707 D43 1.09033 -0.00001 -0.00086 0.01736 0.01643 1.10677 D44 1.03983 -0.00022 -0.00090 0.00270 0.00180 1.04163 D45 -3.07863 -0.00120 -0.00097 0.00434 0.00336 -3.07527 D46 -0.99091 -0.00089 -0.00104 0.00053 -0.00052 -0.99144 D47 -0.97581 0.00014 -0.00068 -0.00631 -0.00692 -0.98274 D48 1.18891 -0.00084 -0.00075 -0.00468 -0.00536 1.18355 D49 -3.00656 -0.00053 -0.00083 -0.00848 -0.00925 -3.01580 D50 -3.08544 0.00040 -0.00062 0.00868 0.00806 -3.07738 D51 -0.99013 0.00023 -0.00062 0.00645 0.00584 -0.98430 D52 1.11448 0.00037 -0.00060 0.00788 0.00729 1.12177 D53 1.03654 -0.00020 -0.00055 0.00495 0.00440 1.04094 D54 3.13185 -0.00037 -0.00055 0.00272 0.00218 3.13403 D55 -1.04672 -0.00023 -0.00053 0.00415 0.00363 -1.04309 D56 -1.03974 -0.00009 -0.00050 0.00253 0.00203 -1.03771 D57 1.05557 -0.00026 -0.00050 0.00031 -0.00019 1.05537 D58 -3.12300 -0.00012 -0.00048 0.00174 0.00125 -3.12175 D59 -3.08252 -0.00035 -0.00089 -0.00570 -0.00659 -3.08911 D60 -1.00689 -0.00013 -0.00082 -0.00383 -0.00464 -1.01154 D61 1.10571 -0.00021 -0.00090 -0.00288 -0.00378 1.10192 D62 -0.94650 -0.00029 -0.00086 -0.00464 -0.00549 -0.95200 D63 1.12912 -0.00008 -0.00078 -0.00276 -0.00354 1.12558 D64 -3.04146 -0.00016 -0.00087 -0.00182 -0.00269 -3.04415 D65 1.11439 -0.00001 -0.00086 0.00185 0.00099 1.11538 D66 -3.09317 0.00020 -0.00078 0.00372 0.00294 -3.09023 D67 -0.98057 0.00013 -0.00086 0.00467 0.00380 -0.97677 Item Value Threshold Converged? Maximum Force 0.006306 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.305081 0.001800 NO RMS Displacement 0.075003 0.001200 NO Predicted change in Energy=-3.443256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008733 0.435766 0.149732 2 6 0 0.192708 -0.169536 1.490803 3 6 0 1.345631 -0.206163 2.242709 4 6 0 1.320273 -0.868244 3.520335 5 6 0 2.449571 -0.934040 4.296676 6 6 0 3.664754 -0.353894 3.852568 7 6 0 3.699108 0.312295 2.598916 8 6 0 2.580102 0.388269 1.808279 9 1 0 2.626499 0.897063 0.851178 10 1 0 4.630452 0.760974 2.268374 11 6 0 4.881924 -0.462884 4.712336 12 6 0 4.763296 0.276059 6.079557 13 6 0 6.071148 0.086007 6.864191 14 1 0 5.991827 0.540469 7.857438 15 1 0 6.314645 -0.973695 7.002267 16 1 0 6.915889 0.560245 6.349577 17 6 0 4.417786 1.757080 5.896008 18 1 0 4.392330 2.265938 6.864689 19 1 0 5.170548 2.263298 5.278446 20 1 0 3.434929 1.896626 5.422089 21 1 0 3.960123 -0.201578 6.656424 22 1 0 5.062536 -1.531672 4.911962 23 1 0 5.757591 -0.091980 4.169993 24 1 0 2.421264 -1.434844 5.260975 25 1 0 0.391874 -1.318460 3.860379 26 1 0 -0.677214 -0.658391 1.929767 27 1 0 -1.022940 0.348593 -0.192758 28 1 0 0.287804 1.498506 0.155393 29 1 0 0.661290 -0.052192 -0.588448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482804 0.000000 3 C 2.565136 1.376930 0.000000 4 C 3.844677 2.424582 1.439209 0.000000 5 C 5.003119 3.681144 2.442799 1.371987 0.000000 6 C 5.263179 4.203216 2.826978 2.423123 1.417910 7 C 4.430870 3.708761 2.436090 2.810968 2.448894 8 C 3.060224 2.472162 1.437358 2.469237 2.820933 9 H 2.749094 2.733146 2.189540 3.456434 3.905854 10 H 5.094575 4.600439 3.424334 3.896030 3.426854 11 C 6.735943 5.696760 4.320918 3.777638 2.512191 12 C 7.602250 6.491956 5.160850 4.439984 3.161697 13 C 9.053130 7.968353 6.616190 5.887511 4.555047 14 H 9.757925 8.641060 7.325966 6.528273 5.234575 15 H 9.418511 8.276534 6.923409 6.089230 4.718113 16 H 9.282369 8.327150 6.962867 6.430872 5.137634 17 C 7.362425 6.400700 5.161303 4.704332 3.697818 18 H 8.225332 7.242030 6.062702 5.517729 4.539698 19 H 7.502528 6.711469 5.472105 5.265181 4.311677 20 H 6.455283 5.498729 4.346877 3.966477 3.201586 21 H 7.639158 6.393597 5.129958 4.153108 2.895976 22 H 7.217380 6.105323 4.764165 4.047381 2.750150 23 H 7.034940 6.176730 4.815896 4.551311 3.415862 24 H 5.953510 4.558690 3.431701 2.136128 1.086958 25 H 4.122258 2.640944 2.182593 1.086392 2.138282 26 H 2.199143 1.090153 2.096269 2.562011 3.931288 27 H 1.090526 2.140242 3.442293 4.556139 5.818805 28 H 1.098785 2.138861 2.895131 4.241501 5.266948 29 H 1.099475 2.134625 2.916759 4.240555 5.276367 6 7 8 9 10 6 C 0.000000 7 C 1.420082 0.000000 8 C 2.430308 1.372244 0.000000 9 H 3.413387 2.132377 1.084926 0.000000 10 H 2.164527 1.085345 2.134135 2.458209 0.000000 11 C 1.494183 2.542932 3.802157 4.673857 2.744817 12 C 2.561858 3.639873 4.798202 5.682208 3.844204 13 C 3.879963 4.885730 6.151505 6.977087 4.863406 14 H 4.717429 5.741139 6.946608 7.780762 5.756700 15 H 4.162532 5.280559 6.540586 7.412020 5.315574 16 H 4.200069 4.947385 6.281084 6.981740 4.681851 17 C 3.032971 3.670793 4.686177 5.422052 3.767914 18 H 4.057802 4.742794 5.690087 6.415161 4.842285 19 H 3.339198 3.626491 4.718920 5.285782 3.407230 20 H 2.753371 3.248107 4.008178 4.748253 3.558777 21 H 2.823482 4.098240 5.075125 6.056934 4.542118 22 H 2.112645 3.257197 4.413786 5.321935 3.525831 23 H 2.132915 2.620892 3.988079 4.668670 2.369415 24 H 2.167563 3.431025 3.907695 4.992616 4.319466 25 H 3.412065 3.897235 3.451432 4.354007 4.982376 26 H 4.758421 4.532348 3.423502 3.807533 5.504596 27 H 6.231583 5.485662 4.121606 3.835235 6.179650 28 H 5.338940 4.360607 3.036328 2.513035 4.885410 29 H 5.369772 4.418198 3.101636 2.614509 4.957512 11 12 13 14 15 11 C 0.000000 12 C 1.558654 0.000000 13 C 2.519129 1.536960 0.000000 14 H 3.482853 2.177168 1.095156 0.000000 15 H 2.749072 2.195442 1.096049 1.768678 0.000000 16 H 2.804347 2.187997 1.096958 1.768595 1.772137 17 C 2.558269 1.531826 2.542335 2.793735 3.504143 18 H 3.509814 2.171098 2.751459 2.553661 3.769542 19 H 2.799259 2.180998 2.840116 3.208401 3.841697 20 H 2.857417 2.196146 3.508226 3.782567 4.362163 21 H 2.167366 1.098180 2.140630 2.474043 2.501908 22 H 1.102170 2.172721 2.728623 3.719298 2.499698 23 H 1.094759 2.184150 2.718216 3.748614 3.018195 24 H 2.701955 3.013699 4.266725 4.836569 4.289892 25 H 4.649558 5.155247 6.576440 7.126820 6.713385 26 H 6.219722 6.906019 8.393036 9.002813 8.643828 27 H 7.719188 8.533916 10.009773 10.679392 10.361321 28 H 6.761562 7.524634 8.969403 9.631988 9.450623 29 H 6.788280 7.835592 9.210184 10.004942 9.509393 16 17 18 19 20 16 H 0.000000 17 C 2.806895 0.000000 18 H 3.089188 1.094499 0.000000 19 H 2.663442 1.097401 1.766860 0.000000 20 H 3.842295 1.100037 1.770340 1.779735 0.000000 21 H 3.067749 2.150356 2.513725 3.072388 2.490356 22 H 3.142892 3.492841 4.322518 3.814155 3.829172 23 H 2.552966 2.862381 3.832114 2.668450 3.304097 24 H 5.036575 3.818082 4.489185 4.608159 3.485995 25 H 7.231072 5.459918 6.154464 6.138048 4.694241 26 H 8.869893 6.893808 7.655418 7.344811 5.969434 27 H 10.289409 8.286037 9.099940 8.482893 7.334542 28 H 9.120293 7.076600 7.902577 7.118411 6.148250 29 H 9.361158 7.709274 8.651222 7.753410 6.900545 21 22 23 24 25 21 H 0.000000 22 H 2.455119 0.000000 23 H 3.070056 1.762479 0.000000 24 H 2.415846 2.665990 3.758271 0.000000 25 H 4.668800 4.792323 5.512806 2.468529 0.000000 26 H 6.637384 6.526932 6.837116 4.615234 2.303455 27 H 8.487927 8.162510 8.074856 6.692263 4.605289 28 H 7.657651 7.389519 6.968876 6.262839 4.655433 29 H 7.961959 7.198218 6.972563 6.262985 4.633367 26 27 28 29 26 H 0.000000 27 H 2.374585 0.000000 28 H 2.954974 1.778078 0.000000 29 H 2.915559 1.775903 1.759960 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.625871 0.554850 0.280874 2 6 0 -3.550615 -0.465872 0.306600 3 6 0 -2.216633 -0.285329 0.017063 4 6 0 -1.333240 -1.419834 0.079007 5 6 0 0.001070 -1.284076 -0.210016 6 6 0 0.534268 -0.023199 -0.579284 7 6 0 -0.325319 1.105922 -0.632464 8 6 0 -1.662549 0.989959 -0.347119 9 1 0 -2.305012 1.862736 -0.397776 10 1 0 0.090688 2.069693 -0.908251 11 6 0 1.987432 0.085661 -0.909511 12 6 0 2.936691 -0.220911 0.288121 13 6 0 4.393333 -0.077583 -0.180812 14 1 0 5.083849 -0.351065 0.624024 15 1 0 4.611688 -0.722918 -1.039410 16 1 0 4.617197 0.955993 -0.472225 17 6 0 2.634834 0.673212 1.494734 18 1 0 3.346745 0.477169 2.302619 19 1 0 2.722299 1.734570 1.229863 20 1 0 1.624356 0.501372 1.894092 21 1 0 2.786440 -1.268166 0.582539 22 1 0 2.207262 -0.631748 -1.716838 23 1 0 2.207474 1.082146 -1.305866 24 1 0 0.661505 -2.145903 -0.159445 25 1 0 -1.740380 -2.388155 0.356209 26 1 0 -3.847486 -1.481862 0.567494 27 1 0 -5.584322 0.137243 0.591072 28 1 0 -4.382309 1.400489 0.938827 29 1 0 -4.740396 0.971599 -0.730091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7024224 0.3984179 0.3850664 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.1886450792 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995147 0.098375 0.001169 0.001643 Ang= 11.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.264419108 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291896 0.001609250 -0.000428581 2 6 -0.005300508 -0.002043838 -0.003084566 3 6 0.004945978 0.000413359 0.003417124 4 6 -0.000077006 0.000518024 -0.000083291 5 6 -0.001288975 -0.000528493 0.000415407 6 6 -0.000473021 -0.002629910 0.001871618 7 6 0.000449754 0.000570154 -0.000220906 8 6 0.000064514 -0.000212947 0.000531274 9 1 -0.000256893 0.000048334 -0.000282844 10 1 0.000162692 -0.000109308 -0.000054627 11 6 0.001151906 -0.002067166 -0.002517320 12 6 0.002596246 -0.000741861 0.003027149 13 6 0.000487328 0.000351457 -0.000181761 14 1 -0.000455272 0.000271133 -0.000271716 15 1 -0.000564447 0.000118438 -0.000264724 16 1 -0.000338191 0.000096432 -0.000106036 17 6 -0.001040489 0.001388744 -0.000603275 18 1 -0.000198100 0.000032380 0.000029674 19 1 -0.000197525 0.000307740 0.000052623 20 1 0.002288867 0.000127607 0.000900853 21 1 -0.001061800 -0.000229723 -0.000729069 22 1 -0.000547280 0.001599031 0.000472052 23 1 0.000340292 0.001224093 0.000142039 24 1 0.000071726 -0.000009567 -0.001352557 25 1 -0.000178714 -0.000073074 -0.000138172 26 1 -0.000430092 0.000257405 -0.000178445 27 1 0.000023523 -0.000025972 0.000041829 28 1 0.000101193 -0.000174269 -0.000403470 29 1 0.000016189 -0.000087455 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300508 RMS 0.001282967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007123638 RMS 0.000929072 Search for a local minimum. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -4.53D-04 DEPred=-3.44D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 6.0000D-01 8.9457D-01 Trust test= 1.32D+00 RLast= 2.98D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00076 0.00223 0.00237 0.00241 0.00354 Eigenvalues --- 0.01265 0.01348 0.01528 0.01708 0.01736 Eigenvalues --- 0.01764 0.01765 0.01776 0.02035 0.02222 Eigenvalues --- 0.02642 0.03485 0.04075 0.04362 0.04878 Eigenvalues --- 0.04949 0.05303 0.05318 0.05461 0.05501 Eigenvalues --- 0.06808 0.06998 0.08755 0.13028 0.14613 Eigenvalues --- 0.15394 0.15629 0.15966 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16018 0.16036 Eigenvalues --- 0.16056 0.16094 0.16158 0.16438 0.17051 Eigenvalues --- 0.20243 0.21939 0.22707 0.23080 0.23517 Eigenvalues --- 0.24097 0.25220 0.27591 0.28192 0.28447 Eigenvalues --- 0.28587 0.33061 0.34125 0.34525 0.34754 Eigenvalues --- 0.34797 0.34801 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34838 0.34877 0.36360 0.38385 Eigenvalues --- 0.39893 0.40741 0.41471 0.41785 0.44532 Eigenvalues --- 0.60944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.33693916D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64610 -0.64610 Iteration 1 RMS(Cart)= 0.09786717 RMS(Int)= 0.00281010 Iteration 2 RMS(Cart)= 0.00482827 RMS(Int)= 0.00010154 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00010131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80209 0.00128 -0.00058 0.00206 0.00148 2.80357 R2 2.06080 -0.00003 0.00005 0.00011 0.00016 2.06096 R3 2.07640 -0.00014 -0.00010 -0.00101 -0.00111 2.07529 R4 2.07771 0.00005 0.00010 0.00036 0.00046 2.07817 R5 2.60202 0.00712 -0.00103 0.01151 0.01048 2.61250 R6 2.06009 0.00015 0.00011 0.00018 0.00029 2.06038 R7 2.71971 0.00000 0.00022 -0.00094 -0.00071 2.71900 R8 2.71621 -0.00002 -0.00028 -0.00061 -0.00088 2.71533 R9 2.59268 0.00098 -0.00153 0.00058 -0.00094 2.59174 R10 2.05298 0.00014 -0.00002 0.00011 0.00009 2.05307 R11 2.67946 0.00157 0.00134 0.00102 0.00235 2.68182 R12 2.05405 -0.00120 -0.00075 -0.00240 -0.00315 2.05090 R13 2.68357 0.00071 -0.00131 0.00038 -0.00094 2.68262 R14 2.82360 0.00180 -0.00030 0.00188 0.00158 2.82517 R15 2.59316 0.00052 -0.00159 -0.00201 -0.00360 2.58956 R16 2.05101 0.00011 -0.00001 0.00030 0.00029 2.05130 R17 2.05021 0.00026 0.00013 0.00052 0.00066 2.05087 R18 2.94543 0.00233 0.00576 0.01123 0.01699 2.96242 R19 2.08280 -0.00155 -0.00260 -0.00918 -0.01178 2.07102 R20 2.06880 0.00062 0.00018 0.00342 0.00360 2.07239 R21 2.90443 -0.00127 0.00039 -0.00058 -0.00019 2.90424 R22 2.89473 0.00155 -0.00063 0.00307 0.00244 2.89717 R23 2.07526 0.00049 -0.00019 0.00101 0.00081 2.07607 R24 2.06955 -0.00010 0.00017 -0.00022 -0.00005 2.06949 R25 2.07123 -0.00027 -0.00011 -0.00062 -0.00073 2.07050 R26 2.07295 -0.00017 0.00013 -0.00060 -0.00047 2.07248 R27 2.06830 0.00005 0.00016 0.00014 0.00030 2.06860 R28 2.07379 -0.00002 0.00024 0.00031 0.00054 2.07433 R29 2.07877 -0.00242 -0.00113 -0.00544 -0.00657 2.07220 A1 1.94850 -0.00011 -0.00052 -0.00121 -0.00174 1.94676 A2 1.93762 0.00059 0.00090 0.00324 0.00414 1.94176 A3 1.93094 -0.00022 -0.00105 -0.00382 -0.00488 1.92606 A4 1.89569 -0.00008 0.00058 0.00230 0.00287 1.89856 A5 1.89141 0.00003 -0.00019 -0.00160 -0.00180 1.88961 A6 1.85664 -0.00022 0.00033 0.00119 0.00152 1.85816 A7 2.22512 -0.00054 -0.00014 -0.00293 -0.00321 2.22191 A8 2.03557 -0.00018 -0.00006 0.00020 0.00000 2.03557 A9 2.02233 0.00072 0.00010 0.00247 0.00243 2.02476 A10 2.07402 0.00071 -0.00016 0.00064 0.00046 2.07448 A11 2.14489 -0.00016 -0.00027 -0.00053 -0.00081 2.14408 A12 2.06427 -0.00055 0.00043 -0.00011 0.00031 2.06459 A13 2.10584 0.00034 -0.00085 -0.00053 -0.00143 2.10441 A14 2.07552 -0.00035 -0.00002 -0.00007 -0.00014 2.07538 A15 2.10182 0.00001 0.00090 0.00059 0.00144 2.10326 A16 2.10432 0.00034 0.00016 0.00061 0.00072 2.10504 A17 2.09747 -0.00030 0.00062 0.00005 0.00064 2.09811 A18 2.08140 -0.00005 -0.00077 -0.00068 -0.00148 2.07992 A19 2.08195 -0.00121 0.00053 -0.00114 -0.00073 2.08122 A20 2.08067 0.00363 -0.00284 0.01008 0.00717 2.08784 A21 2.12056 -0.00242 0.00244 -0.00883 -0.00645 2.11411 A22 2.11167 0.00043 -0.00048 0.00015 -0.00038 2.11129 A23 2.07550 -0.00028 0.00024 0.00031 0.00055 2.07605 A24 2.09600 -0.00015 0.00024 -0.00047 -0.00024 2.09577 A25 2.09823 0.00064 0.00049 0.00109 0.00156 2.09979 A26 2.09129 -0.00061 -0.00023 -0.00082 -0.00105 2.09024 A27 2.09367 -0.00003 -0.00026 -0.00028 -0.00054 2.09313 A28 1.99123 0.00225 -0.01092 -0.00939 -0.02062 1.97061 A29 1.88435 -0.00085 0.01379 0.01364 0.02746 1.91181 A30 1.91964 0.00003 -0.00275 -0.00256 -0.00612 1.91351 A31 1.88949 -0.00070 0.00057 -0.00102 -0.00017 1.88932 A32 1.91220 -0.00163 -0.00587 -0.01163 -0.01799 1.89421 A33 1.86209 0.00082 0.00712 0.01302 0.02009 1.88218 A34 1.90120 0.00034 -0.00071 0.00002 -0.00067 1.90053 A35 1.95026 0.00107 0.00226 0.00782 0.01009 1.96035 A36 1.88624 -0.00085 -0.00472 -0.01164 -0.01635 1.86989 A37 1.95267 -0.00151 -0.00003 -0.00825 -0.00827 1.94439 A38 1.87590 0.00070 0.00376 0.01036 0.01413 1.89003 A39 1.89493 0.00025 -0.00068 0.00162 0.00098 1.89592 A40 1.92843 -0.00063 -0.00210 -0.00644 -0.00856 1.91987 A41 1.95294 -0.00059 -0.00155 -0.00253 -0.00410 1.94884 A42 1.94156 -0.00019 0.00092 -0.00242 -0.00151 1.94005 A43 1.87869 0.00062 0.00081 0.00383 0.00461 1.88330 A44 1.87743 0.00037 0.00103 0.00316 0.00418 1.88160 A45 1.88179 0.00050 0.00107 0.00506 0.00613 1.88791 A46 1.92698 -0.00010 0.00046 -0.00203 -0.00157 1.92541 A47 1.93767 0.00042 0.00208 0.00340 0.00547 1.94314 A48 1.95605 0.00052 -0.00130 0.00411 0.00280 1.95885 A49 1.87502 -0.00016 -0.00029 -0.00143 -0.00172 1.87330 A50 1.87710 -0.00025 -0.00100 -0.00202 -0.00302 1.87408 A51 1.88801 -0.00048 -0.00001 -0.00241 -0.00243 1.88558 D1 -3.10539 0.00014 0.00541 0.04327 0.04870 -3.05669 D2 0.05625 -0.00024 0.01761 0.05969 0.07730 0.13355 D3 -0.98736 0.00037 0.00641 0.04764 0.05407 -0.93329 D4 2.17428 -0.00002 0.01862 0.06406 0.08268 2.25695 D5 1.06984 0.00033 0.00672 0.04874 0.05546 1.12530 D6 -2.05171 -0.00005 0.01893 0.06516 0.08407 -1.96764 D7 -3.12260 -0.00027 0.00017 -0.01155 -0.01137 -3.13397 D8 0.01810 -0.00032 -0.00353 -0.01595 -0.01946 -0.00136 D9 -0.00092 0.00011 -0.01195 -0.02788 -0.03985 -0.04077 D10 3.13978 0.00005 -0.01565 -0.03228 -0.04794 3.09184 D11 3.13467 -0.00005 -0.00465 -0.00207 -0.00672 3.12795 D12 -0.00416 0.00008 0.00376 0.00441 0.00815 0.00399 D13 -0.00608 0.00000 -0.00113 0.00212 0.00100 -0.00508 D14 3.13828 0.00013 0.00728 0.00860 0.01587 -3.12903 D15 -3.13483 0.00004 0.00275 0.00114 0.00389 -3.13094 D16 0.00505 0.00001 -0.00041 -0.00176 -0.00219 0.00286 D17 0.00587 -0.00001 -0.00092 -0.00323 -0.00415 0.00172 D18 -3.13743 -0.00005 -0.00408 -0.00614 -0.01024 3.13552 D19 -0.00327 0.00007 0.00905 0.00257 0.01160 0.00833 D20 3.14012 0.00028 0.01404 0.01222 0.02623 -3.11683 D21 3.13551 -0.00007 0.00052 -0.00401 -0.00351 3.13200 D22 -0.00428 0.00014 0.00551 0.00564 0.01112 0.00684 D23 0.01280 -0.00013 -0.01476 -0.00615 -0.02092 -0.00812 D24 -3.12415 -0.00015 0.00236 -0.03446 -0.03219 3.12684 D25 -3.13058 -0.00034 -0.01970 -0.01572 -0.03540 3.11720 D26 0.01565 -0.00035 -0.00259 -0.04402 -0.04667 -0.03102 D27 -0.01304 0.00012 0.01275 0.00504 0.01779 0.00476 D28 3.13328 0.00011 0.01718 0.00886 0.02606 -3.12384 D29 3.12381 0.00016 -0.00470 0.03407 0.02928 -3.13010 D30 -0.01306 0.00014 -0.00027 0.03788 0.03754 0.02448 D31 -1.12271 -0.00051 -0.08897 0.00925 -0.07955 -1.20227 D32 0.97837 -0.00055 -0.08530 0.01163 -0.07382 0.90455 D33 3.00387 -0.00003 -0.07066 0.03346 -0.03720 2.96667 D34 2.02363 -0.00053 -0.07148 -0.01973 -0.09106 1.93257 D35 -2.15848 -0.00057 -0.06782 -0.01735 -0.08532 -2.24380 D36 -0.13298 -0.00005 -0.05318 0.00448 -0.04871 -0.18168 D37 0.00365 -0.00005 -0.00497 -0.00033 -0.00532 -0.00167 D38 -3.13622 -0.00001 -0.00180 0.00258 0.00077 -3.13546 D39 3.14046 -0.00003 -0.00945 -0.00419 -0.01368 3.12678 D40 0.00059 0.00000 -0.00629 -0.00128 -0.00759 -0.00700 D41 3.13983 -0.00010 0.01212 -0.09579 -0.08383 3.05600 D42 -0.97707 -0.00106 0.01312 -0.10094 -0.08797 -1.06503 D43 1.10677 -0.00065 0.01062 -0.10172 -0.09129 1.01548 D44 1.04163 0.00002 0.00116 -0.10635 -0.10522 0.93641 D45 -3.07527 -0.00093 0.00217 -0.11150 -0.10935 3.09856 D46 -0.99144 -0.00053 -0.00034 -0.11229 -0.11268 -1.10412 D47 -0.98274 0.00031 -0.00447 -0.11500 -0.11928 -1.10201 D48 1.18355 -0.00064 -0.00347 -0.12016 -0.12341 1.06014 D49 -3.01580 -0.00024 -0.00597 -0.12094 -0.12673 3.14065 D50 -3.07738 0.00029 0.00521 -0.01049 -0.00528 -3.08265 D51 -0.98430 0.00026 0.00377 -0.01169 -0.00790 -0.99219 D52 1.12177 0.00037 0.00471 -0.00866 -0.00394 1.11783 D53 1.04094 -0.00028 0.00285 -0.01484 -0.01201 1.02894 D54 3.13403 -0.00031 0.00141 -0.01604 -0.01463 3.11940 D55 -1.04309 -0.00021 0.00234 -0.01301 -0.01067 -1.05377 D56 -1.03771 -0.00015 0.00131 -0.01860 -0.01729 -1.05500 D57 1.05537 -0.00018 -0.00013 -0.01979 -0.01992 1.03546 D58 -3.12175 -0.00008 0.00081 -0.01676 -0.01596 -3.13771 D59 -3.08911 -0.00022 -0.00426 -0.03659 -0.04084 -3.12995 D60 -1.01154 -0.00021 -0.00300 -0.03752 -0.04051 -1.05205 D61 1.10192 -0.00018 -0.00244 -0.03536 -0.03779 1.06413 D62 -0.95200 -0.00010 -0.00355 -0.03686 -0.04042 -0.99242 D63 1.12558 -0.00009 -0.00229 -0.03779 -0.04009 1.08549 D64 -3.04415 -0.00006 -0.00173 -0.03563 -0.03737 -3.08152 D65 1.11538 0.00002 0.00064 -0.02799 -0.02735 1.08802 D66 -3.09023 0.00003 0.00190 -0.02892 -0.02703 -3.11726 D67 -0.97677 0.00006 0.00245 -0.02676 -0.02431 -1.00108 Item Value Threshold Converged? Maximum Force 0.007124 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.342249 0.001800 NO RMS Displacement 0.098452 0.001200 NO Predicted change in Energy=-4.859245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018104 0.481301 0.198764 2 6 0 0.185605 -0.197781 1.501982 3 6 0 1.345059 -0.237568 2.253860 4 6 0 1.342451 -0.963062 3.496393 5 6 0 2.477605 -1.038863 4.262331 6 6 0 3.672733 -0.394947 3.848753 7 6 0 3.685530 0.323449 2.624432 8 6 0 2.562203 0.406844 1.844045 9 1 0 2.592510 0.955751 0.908309 10 1 0 4.606814 0.800124 2.304546 11 6 0 4.892025 -0.476066 4.710045 12 6 0 4.746426 0.323374 6.050642 13 6 0 5.993878 0.078258 6.914191 14 1 0 5.884605 0.580483 7.881214 15 1 0 6.150381 -0.989282 7.104825 16 1 0 6.894540 0.474855 6.430155 17 6 0 4.515232 1.820322 5.813712 18 1 0 4.430211 2.347694 6.769184 19 1 0 5.351659 2.271552 5.264438 20 1 0 3.594926 2.013884 5.249785 21 1 0 3.875112 -0.086933 6.579229 22 1 0 5.097989 -1.524000 4.955991 23 1 0 5.757027 -0.083257 4.162190 24 1 0 2.475505 -1.606827 5.187139 25 1 0 0.430914 -1.464056 3.810164 26 1 0 -0.658569 -0.765230 1.894587 27 1 0 -1.057295 0.420230 -0.126481 28 1 0 0.274547 1.538510 0.250703 29 1 0 0.612965 0.020863 -0.575273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483586 0.000000 3 C 2.568736 1.382476 0.000000 4 C 3.848590 2.429325 1.438831 0.000000 5 C 5.005201 3.685134 2.441042 1.371489 0.000000 6 C 5.264267 4.207882 2.826042 2.424279 1.419156 7 C 4.430089 3.712284 2.435132 2.811663 2.449018 8 C 3.061123 2.476044 1.436890 2.468743 2.818746 9 H 2.746608 2.734277 2.188756 3.455817 3.903991 10 H 5.091742 4.602936 3.423218 3.896844 3.427583 11 C 6.736287 5.702587 4.320959 3.782802 2.519248 12 C 7.547858 6.462430 5.128304 4.445914 3.193946 13 C 9.022379 7.943818 6.590140 5.865276 4.543621 14 H 9.688748 8.589464 7.276248 6.499258 5.227451 15 H 9.375846 8.221732 6.869356 6.011461 4.644514 16 H 9.306713 8.351595 6.981813 6.442069 5.147826 17 C 7.339738 6.435015 5.192056 4.814949 3.838443 18 H 8.151156 7.227692 6.048958 5.586281 4.643894 19 H 7.596078 6.851408 5.604650 5.446325 4.497026 20 H 6.396531 5.528196 4.371098 4.124347 3.397460 21 H 7.496023 6.277196 5.013250 4.084833 2.868312 22 H 7.268208 6.149842 4.800093 4.068064 2.753712 23 H 7.027062 6.174995 4.809469 4.550365 3.417282 24 H 5.955019 4.561737 3.428834 2.134683 1.085292 25 H 4.126529 2.644113 2.182204 1.086437 2.138736 26 H 2.199966 1.090306 2.102862 2.570797 3.939121 27 H 1.090611 2.139773 3.445291 4.560427 5.821180 28 H 1.098196 2.142036 2.883243 4.234712 5.252568 29 H 1.099720 2.132002 2.933726 4.251908 5.291721 6 7 8 9 10 6 C 0.000000 7 C 1.419583 0.000000 8 C 2.427962 1.370336 0.000000 9 H 3.411375 2.130628 1.085274 0.000000 10 H 2.164550 1.085500 2.132409 2.455834 0.000000 11 C 1.495017 2.538629 3.797572 4.668090 2.737961 12 C 2.552864 3.586700 4.740596 5.610958 3.778891 13 C 3.874087 4.877563 6.131129 6.957724 4.867634 14 H 4.701551 5.704011 6.893178 7.720111 5.725400 15 H 4.134487 5.279458 6.519202 7.405297 5.350444 16 H 4.219032 4.980381 6.309213 7.016374 4.728650 17 C 3.078682 3.619466 4.644405 5.339225 3.655603 18 H 4.077348 4.672374 5.613675 6.297977 4.728546 19 H 3.454442 3.679771 4.791376 5.321663 3.388340 20 H 2.787725 3.123820 3.904889 4.579618 3.342388 21 H 2.755237 3.980550 4.938574 5.906911 4.426644 22 H 2.128871 3.293065 4.454501 5.367525 3.559911 23 H 2.130651 2.611744 3.977549 4.656334 2.356733 24 H 2.166400 3.428935 3.903673 4.988876 4.318013 25 H 3.413777 3.897905 3.450838 4.353013 4.983125 26 H 4.766136 4.537520 3.427781 3.808416 5.508417 27 H 6.232188 5.483729 4.121155 3.831272 6.175464 28 H 5.313368 4.329638 3.008783 2.478912 4.850982 29 H 5.395098 4.446384 3.130753 2.644547 4.985122 11 12 13 14 15 11 C 0.000000 12 C 1.567643 0.000000 13 C 2.525790 1.536859 0.000000 14 H 3.486807 2.170841 1.095127 0.000000 15 H 2.753511 2.192135 1.095663 1.771321 0.000000 16 H 2.805904 2.186634 1.096710 1.771072 1.775571 17 C 2.575549 1.533114 2.536185 2.772534 3.497794 18 H 3.525187 2.171213 2.759786 2.544583 3.769224 19 H 2.840426 2.186280 2.818629 3.160895 3.828580 20 H 2.858957 2.196622 3.503122 3.771165 4.357813 21 H 2.163189 1.098610 2.151431 2.485693 2.503464 22 H 1.095936 2.175924 2.684100 3.688433 2.451722 23 H 1.096664 2.180118 2.766893 3.779942 3.103983 24 H 2.710314 3.102965 4.266282 4.864599 4.190894 25 H 4.656975 5.180569 6.554409 7.106077 6.617590 26 H 6.230530 6.904479 8.376332 8.970160 8.576630 27 H 7.719439 8.476403 9.970308 10.599001 10.306751 28 H 6.727952 7.423850 8.901974 9.519204 9.375188 29 H 6.818495 7.815355 9.222234 9.980758 9.521937 16 17 18 19 20 16 H 0.000000 17 C 2.802033 0.000000 18 H 3.113741 1.094658 0.000000 19 H 2.639602 1.097689 1.766104 0.000000 20 H 3.827445 1.096560 1.765702 1.775589 0.000000 21 H 3.074861 2.152531 2.504321 3.077550 2.501871 22 H 3.065318 3.501396 4.327078 3.816503 3.855144 23 H 2.597901 2.809483 3.803470 2.631425 3.202427 24 H 5.040472 4.037131 4.686361 4.829084 3.790326 25 H 7.238935 5.610971 6.267345 6.346921 4.917270 26 H 8.897114 6.986618 7.703744 7.529992 6.088764 27 H 10.306509 8.264333 9.020978 8.576951 7.286091 28 H 9.118184 7.000706 7.772703 7.173001 6.020109 29 H 9.420208 7.699667 8.598056 7.850035 6.840726 21 22 23 24 25 21 H 0.000000 22 H 2.489074 0.000000 23 H 3.063282 1.772058 0.000000 24 H 2.491364 2.633953 3.760341 0.000000 25 H 4.628897 4.806048 5.513438 2.469170 0.000000 26 H 6.554405 6.563984 6.838638 4.622944 2.311875 27 H 8.339809 8.215782 8.067291 6.695088 4.611125 28 H 7.460320 7.401641 6.927296 6.253460 4.659358 29 H 7.863850 7.286764 6.993981 6.270872 4.633594 26 27 28 29 26 H 0.000000 27 H 2.376765 0.000000 28 H 2.979980 1.779501 0.000000 29 H 2.887031 1.775015 1.760687 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.603065 0.629942 0.251762 2 6 0 -3.551816 -0.409822 0.373390 3 6 0 -2.212374 -0.288554 0.053344 4 6 0 -1.349112 -1.425097 0.235784 5 6 0 -0.017954 -1.348720 -0.085411 6 6 0 0.534749 -0.144639 -0.594051 7 6 0 -0.308663 0.982386 -0.777595 8 6 0 -1.641802 0.923640 -0.465971 9 1 0 -2.272328 1.793712 -0.618390 10 1 0 0.115636 1.895760 -1.182601 11 6 0 1.992573 -0.080122 -0.919109 12 6 0 2.904884 -0.138392 0.354390 13 6 0 4.375496 -0.190235 -0.088947 14 1 0 5.026949 -0.291931 0.785451 15 1 0 4.567952 -1.040162 -0.753072 16 1 0 4.662575 0.727592 -0.616157 17 6 0 2.648992 1.034383 1.308096 18 1 0 3.309973 0.967961 2.178136 19 1 0 2.847376 1.997079 0.819444 20 1 0 1.617747 1.048859 1.680611 21 1 0 2.669584 -1.074762 0.878594 22 1 0 2.260087 -0.919015 -1.571620 23 1 0 2.208690 0.848806 -1.460457 24 1 0 0.623062 -2.216452 0.032909 25 1 0 -1.772367 -2.350364 0.616679 26 1 0 -3.874956 -1.394056 0.713434 27 1 0 -5.555516 0.285670 0.656419 28 1 0 -4.311708 1.553199 0.770166 29 1 0 -4.754198 0.899489 -0.803647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6321796 0.4014321 0.3850591 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 661.8149870082 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996581 0.082598 0.000258 0.001956 Ang= 9.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.264891826 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702382 0.002111061 0.000957588 2 6 -0.000163713 -0.003623732 -0.002476369 3 6 0.000293048 0.001181719 0.001540805 4 6 -0.000074713 -0.000876687 -0.001553332 5 6 0.000691373 -0.000274023 -0.000115957 6 6 0.000528627 -0.003739484 0.002285322 7 6 0.001495548 0.000434677 0.000084672 8 6 -0.001594314 0.000834508 -0.000900806 9 1 -0.000263579 -0.000040986 -0.000055049 10 1 -0.000061425 0.000312003 0.000297193 11 6 0.000474365 0.006636895 -0.002382499 12 6 0.002330413 -0.001825008 0.001302178 13 6 -0.001448957 0.000095441 -0.000247671 14 1 0.000405079 -0.000037794 -0.000012426 15 1 0.000145282 0.000159166 0.000103330 16 1 -0.000192257 -0.000106066 0.000111131 17 6 -0.000346558 0.000336733 -0.000919068 18 1 0.000000772 -0.000223687 0.000138189 19 1 -0.000130283 -0.000454117 0.000068271 20 1 0.000161135 0.000267023 0.000027011 21 1 -0.000127320 0.000288596 0.000600202 22 1 -0.000832596 -0.001166391 0.000383205 23 1 0.000180427 -0.001397648 0.000503055 24 1 -0.000270758 0.000392309 0.000397835 25 1 -0.000169449 0.000183627 0.000124966 26 1 -0.000583781 0.001359102 0.000685613 27 1 0.000048121 -0.000087539 -0.000152903 28 1 0.000254870 -0.000332666 -0.000545338 29 1 -0.000046975 -0.000407032 -0.000249149 ------------------------------------------------------------------- Cartesian Forces: Max 0.006636895 RMS 0.001232183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559436 RMS 0.000574790 Search for a local minimum. Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -4.73D-04 DEPred=-4.86D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 1.0091D+00 1.3234D+00 Trust test= 9.73D-01 RLast= 4.41D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00066 0.00191 0.00237 0.00241 0.00413 Eigenvalues --- 0.01264 0.01371 0.01615 0.01704 0.01737 Eigenvalues --- 0.01765 0.01771 0.01788 0.02021 0.02244 Eigenvalues --- 0.02813 0.03495 0.04324 0.04775 0.04904 Eigenvalues --- 0.05046 0.05271 0.05357 0.05477 0.05566 Eigenvalues --- 0.06797 0.07017 0.08695 0.12911 0.14754 Eigenvalues --- 0.15336 0.15736 0.15978 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16016 0.16047 Eigenvalues --- 0.16083 0.16093 0.16332 0.16833 0.17129 Eigenvalues --- 0.20370 0.21918 0.22401 0.22860 0.23524 Eigenvalues --- 0.24222 0.25220 0.27305 0.28190 0.28475 Eigenvalues --- 0.28570 0.32954 0.34352 0.34529 0.34758 Eigenvalues --- 0.34797 0.34805 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34819 0.34853 0.35032 0.36362 0.38461 Eigenvalues --- 0.39896 0.40766 0.41705 0.42322 0.44529 Eigenvalues --- 0.54715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.19852665D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78635 0.71279 -0.49913 Iteration 1 RMS(Cart)= 0.13455052 RMS(Int)= 0.01580708 Iteration 2 RMS(Cart)= 0.04898550 RMS(Int)= 0.00059929 Iteration 3 RMS(Cart)= 0.00097602 RMS(Int)= 0.00009641 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80357 0.00064 -0.00077 0.00046 -0.00030 2.80327 R2 2.06096 0.00000 0.00001 0.00018 0.00018 2.06114 R3 2.07529 -0.00028 0.00016 -0.00140 -0.00124 2.07405 R4 2.07817 0.00032 -0.00002 0.00155 0.00154 2.07971 R5 2.61250 0.00194 -0.00303 0.00336 0.00033 2.61283 R6 2.06038 -0.00001 0.00002 0.00011 0.00013 2.06051 R7 2.71900 0.00008 0.00032 0.00153 0.00186 2.72085 R8 2.71533 0.00005 -0.00003 0.00058 0.00056 2.71589 R9 2.59174 0.00159 -0.00098 -0.00031 -0.00129 2.59045 R10 2.05307 0.00009 -0.00004 0.00003 -0.00001 2.05306 R11 2.68182 0.00033 0.00053 0.00035 0.00087 2.68269 R12 2.05090 0.00013 0.00010 0.00143 0.00153 2.05243 R13 2.68262 0.00150 -0.00081 0.00001 -0.00081 2.68182 R14 2.82517 0.00018 -0.00057 -0.00749 -0.00806 2.81712 R15 2.58956 0.00238 -0.00046 0.00171 0.00125 2.59081 R16 2.05130 0.00000 -0.00007 -0.00016 -0.00023 2.05107 R17 2.05087 0.00002 -0.00004 0.00009 0.00005 2.05092 R18 2.96242 0.00017 0.00082 0.01501 0.01582 2.97824 R19 2.07102 0.00104 0.00051 -0.00640 -0.00589 2.06513 R20 2.07239 -0.00061 -0.00063 -0.00030 -0.00093 2.07146 R21 2.90424 -0.00093 0.00034 -0.00328 -0.00294 2.90130 R22 2.89717 0.00008 -0.00101 -0.00135 -0.00236 2.89481 R23 2.07607 0.00028 -0.00032 0.00162 0.00130 2.07737 R24 2.06949 -0.00007 0.00014 0.00006 0.00020 2.06969 R25 2.07050 -0.00012 0.00007 -0.00040 -0.00033 2.07017 R26 2.07248 -0.00025 0.00020 -0.00084 -0.00064 2.07184 R27 2.06860 0.00001 0.00006 0.00015 0.00020 2.06881 R28 2.07433 -0.00032 0.00007 -0.00004 0.00003 2.07436 R29 2.07220 -0.00010 0.00053 -0.00064 -0.00011 2.07209 A1 1.94676 0.00006 -0.00003 0.00013 0.00007 1.94683 A2 1.94176 0.00073 -0.00019 0.00827 0.00807 1.94983 A3 1.92606 -0.00037 0.00023 -0.00620 -0.00598 1.92009 A4 1.89856 -0.00006 -0.00017 0.00354 0.00335 1.90191 A5 1.88961 -0.00019 0.00024 -0.00547 -0.00525 1.88436 A6 1.85816 -0.00021 -0.00007 -0.00055 -0.00061 1.85756 A7 2.22191 0.00008 0.00058 0.00233 0.00280 2.22471 A8 2.03557 -0.00018 -0.00005 -0.00191 -0.00207 2.03350 A9 2.02476 0.00014 -0.00044 0.00037 -0.00018 2.02458 A10 2.07448 0.00037 -0.00022 0.00070 0.00047 2.07495 A11 2.14408 0.00004 -0.00003 0.00007 0.00003 2.14412 A12 2.06459 -0.00041 0.00027 -0.00079 -0.00054 2.06405 A13 2.10441 0.00069 -0.00035 -0.00019 -0.00059 2.10382 A14 2.07538 -0.00038 0.00001 -0.00081 -0.00083 2.07455 A15 2.10326 -0.00031 0.00039 0.00114 0.00149 2.10475 A16 2.10504 0.00027 -0.00003 0.00074 0.00068 2.10572 A17 2.09811 -0.00025 0.00034 0.00292 0.00326 2.10137 A18 2.07992 -0.00002 -0.00028 -0.00366 -0.00394 2.07598 A19 2.08122 -0.00092 0.00057 0.00037 0.00083 2.08205 A20 2.08784 0.00167 -0.00373 -0.00783 -0.01162 2.07622 A21 2.11411 -0.00075 0.00326 0.00724 0.01044 2.12454 A22 2.11129 0.00034 -0.00029 -0.00114 -0.00147 2.10982 A23 2.07605 -0.00028 0.00007 0.00048 0.00055 2.07661 A24 2.09577 -0.00005 0.00023 0.00073 0.00096 2.09673 A25 2.09979 0.00003 0.00004 0.00106 0.00108 2.10087 A26 2.09024 -0.00029 0.00005 -0.00148 -0.00143 2.08881 A27 2.09313 0.00026 -0.00008 0.00044 0.00035 2.09349 A28 1.97061 0.00256 -0.00403 -0.02724 -0.03153 1.93908 A29 1.91181 -0.00168 0.00478 0.01028 0.01465 1.92647 A30 1.91351 0.00005 -0.00081 0.01526 0.01378 1.92729 A31 1.88932 -0.00068 0.00048 -0.01245 -0.01177 1.87755 A32 1.89421 -0.00054 -0.00069 0.00057 -0.00030 1.89391 A33 1.88218 0.00020 0.00121 0.01505 0.01603 1.89820 A34 1.90053 0.00048 -0.00040 -0.00141 -0.00181 1.89871 A35 1.96035 -0.00097 -0.00041 0.00090 0.00049 1.96085 A36 1.86989 0.00048 -0.00016 -0.00694 -0.00708 1.86281 A37 1.94439 0.00034 0.00175 0.00078 0.00251 1.94691 A38 1.89003 -0.00042 -0.00011 0.00730 0.00718 1.89721 A39 1.89592 0.00011 -0.00074 -0.00062 -0.00138 1.89453 A40 1.91987 0.00051 0.00021 -0.00253 -0.00232 1.91755 A41 1.94884 0.00023 -0.00032 0.00199 0.00166 1.95050 A42 1.94005 -0.00015 0.00103 -0.00261 -0.00157 1.93848 A43 1.88330 -0.00028 -0.00036 0.00104 0.00067 1.88398 A44 1.88160 -0.00023 -0.00010 0.00044 0.00034 1.88194 A45 1.88791 -0.00011 -0.00048 0.00177 0.00129 1.88921 A46 1.92541 -0.00037 0.00069 -0.00413 -0.00344 1.92197 A47 1.94314 -0.00053 0.00044 0.00228 0.00271 1.94585 A48 1.95885 0.00058 -0.00161 0.00381 0.00220 1.96106 A49 1.87330 0.00036 0.00015 -0.00136 -0.00121 1.87208 A50 1.87408 -0.00002 -0.00013 -0.00129 -0.00141 1.87267 A51 1.88558 -0.00002 0.00051 0.00042 0.00092 1.88651 D1 -3.05669 0.00042 -0.00622 0.12846 0.12224 -2.93446 D2 0.13355 -0.00062 -0.00291 0.10790 0.10499 0.23854 D3 -0.93329 0.00091 -0.00660 0.13892 0.13234 -0.80095 D4 2.25695 -0.00013 -0.00328 0.11836 0.11509 2.37204 D5 1.12530 0.00087 -0.00665 0.13947 0.13280 1.25810 D6 -1.96764 -0.00017 -0.00334 0.11890 0.11555 -1.85209 D7 -3.13397 -0.00001 0.00256 0.00111 0.00366 -3.13031 D8 -0.00136 0.00005 0.00143 -0.00147 -0.00003 -0.00139 D9 -0.04077 0.00101 -0.00072 0.02151 0.02079 -0.01998 D10 3.09184 0.00107 -0.00185 0.01893 0.01709 3.10893 D11 3.12795 0.00022 -0.00216 0.00338 0.00120 3.12915 D12 0.00399 -0.00016 0.00117 -0.00500 -0.00382 0.00017 D13 -0.00508 0.00016 -0.00109 0.00583 0.00473 -0.00035 D14 -3.12903 -0.00022 0.00224 -0.00254 -0.00030 -3.12933 D15 -3.13094 -0.00002 0.00129 0.00053 0.00180 -3.12914 D16 0.00286 -0.00001 0.00015 0.00275 0.00292 0.00577 D17 0.00172 0.00004 0.00018 -0.00203 -0.00187 -0.00015 D18 3.13552 0.00005 -0.00097 0.00020 -0.00076 3.13476 D19 0.00833 -0.00027 0.00452 -0.00779 -0.00325 0.00507 D20 -3.11683 -0.00043 0.00524 -0.00826 -0.00295 -3.11978 D21 3.13200 0.00012 0.00115 0.00070 0.00183 3.13383 D22 0.00684 -0.00004 0.00188 0.00023 0.00213 0.00898 D23 -0.00812 0.00019 -0.00693 0.00588 -0.00108 -0.00920 D24 3.12684 0.00008 0.00870 -0.03195 -0.02309 3.10375 D25 3.11720 0.00035 -0.00766 0.00640 -0.00131 3.11590 D26 -0.03102 0.00024 0.00797 -0.03142 -0.02332 -0.05433 D27 0.00476 0.00002 0.00605 -0.00206 0.00396 0.00872 D28 -3.12384 -0.00027 0.00771 -0.00902 -0.00137 -3.12521 D29 -3.13010 0.00012 -0.00989 0.03641 0.02668 -3.10342 D30 0.02448 -0.00017 -0.00823 0.02945 0.02136 0.04584 D31 -1.20227 0.00014 -0.05173 -0.20495 -0.25656 -1.45882 D32 0.90455 -0.00020 -0.05012 -0.23165 -0.28207 0.62249 D33 2.96667 -0.00092 -0.04664 -0.19819 -0.24468 2.72199 D34 1.93257 0.00003 -0.03577 -0.24353 -0.27916 1.65341 D35 -2.24380 -0.00031 -0.03416 -0.27023 -0.30467 -2.54847 D36 -0.18168 -0.00104 -0.03067 -0.23677 -0.26728 -0.44897 D37 -0.00167 -0.00013 -0.00270 0.00025 -0.00242 -0.00409 D38 -3.13546 -0.00014 -0.00155 -0.00197 -0.00352 -3.13898 D39 3.12678 0.00016 -0.00438 0.00729 0.00297 3.12975 D40 -0.00700 0.00015 -0.00324 0.00507 0.00186 -0.00514 D41 3.05600 -0.00089 0.02727 -0.02516 0.00210 3.05810 D42 -1.06503 -0.00077 0.02893 -0.02458 0.00434 -1.06069 D43 1.01548 -0.00090 0.02771 -0.02928 -0.00160 1.01387 D44 0.93641 0.00005 0.02338 -0.01190 0.01133 0.94774 D45 3.09856 0.00017 0.02504 -0.01132 0.01357 3.11214 D46 -1.10412 0.00004 0.02381 -0.01602 0.00764 -1.09648 D47 -1.10201 0.00047 0.02203 -0.02328 -0.00108 -1.10309 D48 1.06014 0.00059 0.02369 -0.02269 0.00116 1.06130 D49 3.14065 0.00046 0.02246 -0.02740 -0.00477 3.13587 D50 -3.08265 -0.00052 0.00515 -0.01059 -0.00543 -3.08809 D51 -0.99219 -0.00038 0.00460 -0.00967 -0.00506 -0.99726 D52 1.11783 -0.00046 0.00448 -0.00784 -0.00336 1.11447 D53 1.02894 0.00014 0.00476 -0.01125 -0.00648 1.02246 D54 3.11940 0.00028 0.00421 -0.01034 -0.00611 3.11329 D55 -1.05377 0.00020 0.00409 -0.00851 -0.00441 -1.05818 D56 -1.05500 0.00007 0.00471 -0.01560 -0.01091 -1.06591 D57 1.03546 0.00021 0.00416 -0.01468 -0.01054 1.02492 D58 -3.13771 0.00013 0.00404 -0.01285 -0.00884 3.13664 D59 -3.12995 0.00005 0.00543 -0.00342 0.00202 -3.12793 D60 -1.05205 -0.00007 0.00634 -0.00634 -0.00001 -1.05205 D61 1.06413 -0.00006 0.00618 -0.00149 0.00470 1.06883 D62 -0.99242 0.00022 0.00589 -0.00404 0.00186 -0.99055 D63 1.08549 0.00010 0.00680 -0.00696 -0.00016 1.08532 D64 -3.08152 0.00011 0.00664 -0.00211 0.00454 -3.07697 D65 1.08802 -0.00003 0.00634 0.00504 0.01137 1.09940 D66 -3.11726 -0.00015 0.00724 0.00211 0.00935 -3.10791 D67 -1.00108 -0.00013 0.00709 0.00697 0.01405 -0.98702 Item Value Threshold Converged? Maximum Force 0.002559 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.603666 0.001800 NO RMS Displacement 0.180048 0.001200 NO Predicted change in Energy=-4.005178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026914 0.588597 0.290293 2 6 0 0.210905 -0.228104 1.505608 3 6 0 1.362136 -0.284097 2.269314 4 6 0 1.396304 -1.158187 3.412934 5 6 0 2.525098 -1.251130 4.185134 6 6 0 3.678628 -0.483596 3.875982 7 6 0 3.657955 0.377424 2.748052 8 6 0 2.538391 0.483097 1.963803 9 1 0 2.540116 1.144479 1.103310 10 1 0 4.547860 0.950312 2.507398 11 6 0 4.868521 -0.577114 4.769153 12 6 0 4.723264 0.383323 6.010237 13 6 0 5.914550 0.157801 6.952113 14 1 0 5.803222 0.777783 7.848086 15 1 0 5.987164 -0.887466 7.271861 16 1 0 6.858133 0.434790 6.467387 17 6 0 4.602493 1.853695 5.597883 18 1 0 4.517655 2.488148 6.486019 19 1 0 5.487094 2.189169 5.041203 20 1 0 3.718237 2.041621 4.977328 21 1 0 3.801151 0.089470 6.531592 22 1 0 4.978762 -1.595158 5.150839 23 1 0 5.779136 -0.304847 4.223040 24 1 0 2.555303 -1.926274 5.035360 25 1 0 0.516467 -1.751353 3.646115 26 1 0 -0.603845 -0.880712 1.820568 27 1 0 -1.081857 0.596899 0.013394 28 1 0 0.315377 1.622957 0.422702 29 1 0 0.543176 0.178091 -0.556852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483425 0.000000 3 C 2.570522 1.382648 0.000000 4 C 3.850674 2.430661 1.439814 0.000000 5 C 5.006710 3.685367 2.440901 1.370805 0.000000 6 C 5.266669 4.208212 2.826184 2.424560 1.419619 7 C 4.434347 3.713823 2.436715 2.813402 2.449644 8 C 3.064728 2.476478 1.437185 2.469444 2.818161 9 H 2.749481 2.733322 2.188157 3.456144 3.903435 10 H 5.096564 4.604501 3.424805 3.898470 3.428223 11 C 6.736791 5.697887 4.316223 3.772700 2.507391 12 C 7.438016 6.405224 5.073177 4.493428 3.291560 13 C 8.936802 7.895879 6.545865 5.888307 4.596699 14 H 9.547069 8.515447 7.209267 6.545188 5.317876 15 H 9.332212 8.188381 6.839620 6.003382 4.652530 16 H 9.251163 8.321317 6.953171 6.457464 5.179402 17 C 7.155585 6.353475 5.113652 4.911729 3.993917 18 H 7.915076 7.122542 5.951742 5.699337 4.821468 19 H 7.452333 6.795720 5.551188 5.530878 4.619733 20 H 6.172984 5.431930 4.277092 4.251761 3.590733 21 H 7.338734 6.184757 4.924972 4.131097 2.988542 22 H 7.310984 6.155404 4.806458 4.005654 2.659212 23 H 7.069297 6.196411 4.829840 4.538025 3.389049 24 H 5.958865 4.564989 3.430947 2.136704 1.086101 25 H 4.127005 2.644887 2.182562 1.086431 2.139009 26 H 2.198513 1.090374 2.102952 2.571618 3.939374 27 H 1.090709 2.139759 3.440703 4.558341 5.816248 28 H 1.097542 2.147097 2.853513 4.224292 5.224857 29 H 1.100533 2.128178 2.978512 4.274654 5.334522 6 7 8 9 10 6 C 0.000000 7 C 1.419157 0.000000 8 C 2.427151 1.370998 0.000000 9 H 3.410945 2.131458 1.085300 0.000000 10 H 2.164411 1.085379 2.133483 2.457682 0.000000 11 C 1.490753 2.541941 3.797833 4.671590 2.747979 12 C 2.529398 3.431729 4.599701 5.424336 3.552762 13 C 3.856594 4.776461 6.032205 6.824136 4.717139 14 H 4.677883 5.547324 6.735781 7.501622 5.488957 15 H 4.126069 5.243091 6.476724 7.352683 5.305575 16 H 4.203340 4.906922 6.240574 6.922589 4.613527 17 C 3.046539 3.345604 4.398362 4.995755 3.220277 18 H 4.043207 4.377971 5.328053 5.889793 4.265592 19 H 3.431029 3.447711 4.590852 5.028226 2.972725 20 H 2.755223 2.782599 3.591986 4.147390 2.824851 21 H 2.719500 3.797182 4.755438 5.671815 4.182434 22 H 2.133349 3.377720 4.520149 5.462150 3.694979 23 H 2.136477 2.672170 4.028328 4.724882 2.456601 24 H 2.165026 3.428504 3.903820 4.989064 4.316899 25 H 3.414573 3.899635 3.451249 4.352798 4.984757 26 H 4.766760 4.539391 3.428431 3.807932 5.510395 27 H 6.224891 5.476526 4.113787 3.821839 6.167550 28 H 5.260623 4.258101 2.935313 2.375212 4.765745 29 H 5.469818 4.545764 3.229182 2.770887 5.101319 11 12 13 14 15 11 C 0.000000 12 C 1.576016 0.000000 13 C 2.529741 1.535302 0.000000 14 H 3.491309 2.167856 1.095235 0.000000 15 H 2.758845 2.191813 1.095489 1.771701 0.000000 16 H 2.804729 2.183873 1.096372 1.771105 1.775987 17 C 2.581937 1.531867 2.536038 2.768167 3.497639 18 H 3.530802 2.167702 2.756642 2.536387 3.764542 19 H 2.847625 2.187132 2.821480 3.157617 3.832961 20 H 2.867798 2.197028 3.503191 3.766391 4.358034 21 H 2.165595 1.099297 2.155914 2.493035 2.506203 22 H 1.092818 2.172149 2.682006 3.685882 2.452842 23 H 1.096170 2.186897 2.771321 3.783336 3.110953 24 H 2.691110 3.314314 4.393387 5.076646 4.225959 25 H 4.645473 5.276651 6.611640 7.211301 6.619732 26 H 6.223593 6.894142 8.360666 8.951653 8.553247 27 H 7.707305 8.349082 9.863485 10.431655 10.240104 28 H 6.668063 7.224036 8.725286 9.271844 9.240257 29 H 6.902556 7.787292 9.232368 9.933313 9.594851 16 17 18 19 20 16 H 0.000000 17 C 2.803077 0.000000 18 H 3.113593 1.094766 0.000000 19 H 2.644163 1.097705 1.765416 0.000000 20 H 3.828986 1.096501 1.764824 1.776150 0.000000 21 H 3.077095 2.150919 2.503819 3.077727 2.496699 22 H 3.063662 3.498002 4.320730 3.819889 3.852946 23 H 2.597767 2.816734 3.809623 2.640984 3.212814 24 H 5.112697 4.335387 5.044042 5.052950 4.135212 25 H 7.277054 5.788037 6.484437 6.494699 5.139076 26 H 8.888453 6.989352 7.703598 7.542957 6.097996 27 H 10.233462 8.067087 8.765057 8.424091 7.054698 28 H 8.986523 6.724217 7.427752 6.956852 5.700820 29 H 9.449048 7.560851 8.410403 7.734661 6.646872 21 22 23 24 25 21 H 0.000000 22 H 2.476130 0.000000 23 H 3.065505 1.779413 0.000000 24 H 2.802511 2.448699 3.698917 0.000000 25 H 4.743811 4.711758 5.488251 2.473347 0.000000 26 H 6.522192 6.539620 6.844409 4.626910 2.312085 27 H 8.160156 8.241938 8.099845 6.694436 4.611463 28 H 7.198661 7.379613 6.929044 6.236258 4.670845 29 H 7.801813 7.442887 7.106044 6.304748 4.624760 26 27 28 29 26 H 0.000000 27 H 2.382794 0.000000 28 H 3.011205 1.781177 0.000000 29 H 2.844091 1.772375 1.760414 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.537743 0.771931 0.201357 2 6 0 -3.542253 -0.309756 0.400107 3 6 0 -2.198043 -0.285419 0.077270 4 6 0 -1.398303 -1.453443 0.340329 5 6 0 -0.065482 -1.471566 0.020378 6 6 0 0.552478 -0.338119 -0.570164 7 6 0 -0.227314 0.816804 -0.838652 8 6 0 -1.561725 0.853213 -0.526152 9 1 0 -2.144255 1.743514 -0.740391 10 1 0 0.246865 1.674905 -1.304339 11 6 0 2.014565 -0.381140 -0.857904 12 6 0 2.855873 -0.009057 0.421776 13 6 0 4.347020 -0.185940 0.101858 14 1 0 4.946063 0.015635 0.996316 15 1 0 4.572460 -1.204385 -0.232871 16 1 0 4.667563 0.511503 -0.680993 17 6 0 2.552729 1.404858 0.927309 18 1 0 3.165268 1.629923 1.806316 19 1 0 2.783724 2.161962 0.166788 20 1 0 1.503428 1.526710 1.221305 21 1 0 2.575657 -0.727964 1.204786 22 1 0 2.312031 -1.386025 -1.167697 23 1 0 2.267888 0.323904 -1.658110 24 1 0 0.531093 -2.360955 0.201207 25 1 0 -1.871929 -2.323909 0.785637 26 1 0 -3.915089 -1.242371 0.824534 27 1 0 -5.467869 0.562584 0.731155 28 1 0 -4.151117 1.745095 0.530094 29 1 0 -4.772597 0.875676 -0.868809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5362173 0.4137260 0.3873635 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.4713010810 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995451 0.095175 0.003509 0.002662 Ang= 10.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.264986075 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279342 0.003109381 0.001805112 2 6 -0.000661384 -0.002059607 -0.001767996 3 6 0.000399089 0.000269721 0.001367353 4 6 -0.000968695 0.000143666 -0.002029523 5 6 0.000909893 0.000136984 -0.000048692 6 6 -0.000308068 -0.006551362 0.002566894 7 6 0.001291693 0.000597343 -0.001026113 8 6 -0.000912588 0.000703331 -0.000445607 9 1 -0.000044827 -0.000100145 0.000063961 10 1 -0.000053152 0.000037801 0.000101079 11 6 -0.000526293 0.007261791 -0.000870966 12 6 0.001647653 -0.001468858 0.000013574 13 6 -0.001179556 0.000259566 -0.000039589 14 1 0.000404081 -0.000176964 0.000126753 15 1 0.000125483 0.000170213 0.000027646 16 1 0.000034813 -0.000096958 0.000109698 17 6 -0.000324028 0.001190906 0.000063344 18 1 0.000013397 -0.000059424 0.000117767 19 1 0.000019170 -0.000493339 0.000160675 20 1 0.000470219 0.000516881 0.000584663 21 1 0.000493407 0.000185308 0.000497274 22 1 -0.000038056 -0.001852291 -0.000798175 23 1 0.000153588 -0.000538524 0.000503129 24 1 -0.000487342 0.000597155 0.000082868 25 1 -0.000116785 0.000000551 0.000118125 26 1 -0.000234635 0.000359175 0.000078581 27 1 -0.000192626 -0.000403179 -0.000236745 28 1 0.000151620 -0.000740061 -0.000714700 29 1 -0.000345413 -0.000999058 -0.000410386 ------------------------------------------------------------------- Cartesian Forces: Max 0.007261791 RMS 0.001333503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007127985 RMS 0.000961122 Search for a local minimum. Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -9.42D-05 DEPred=-4.01D-04 R= 2.35D-01 Trust test= 2.35D-01 RLast= 7.36D-01 DXMaxT set to 1.01D+00 ITU= 0 1 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00103 0.00218 0.00237 0.00403 0.00440 Eigenvalues --- 0.01261 0.01365 0.01520 0.01709 0.01737 Eigenvalues --- 0.01765 0.01767 0.01784 0.02012 0.02243 Eigenvalues --- 0.02563 0.03487 0.04348 0.04502 0.04911 Eigenvalues --- 0.05108 0.05265 0.05350 0.05478 0.05570 Eigenvalues --- 0.06697 0.07069 0.08401 0.12691 0.14829 Eigenvalues --- 0.15455 0.15717 0.15978 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16012 0.16053 Eigenvalues --- 0.16079 0.16088 0.16346 0.16672 0.17243 Eigenvalues --- 0.20502 0.21852 0.22438 0.22887 0.23643 Eigenvalues --- 0.24517 0.25230 0.27296 0.28203 0.28487 Eigenvalues --- 0.28536 0.33230 0.34351 0.34528 0.34762 Eigenvalues --- 0.34800 0.34804 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34830 0.34866 0.34902 0.36614 0.38318 Eigenvalues --- 0.40252 0.40769 0.41589 0.41838 0.44775 Eigenvalues --- 0.52785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.15444422D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.61220 0.00853 0.00832 0.37095 Iteration 1 RMS(Cart)= 0.10947002 RMS(Int)= 0.00561829 Iteration 2 RMS(Cart)= 0.00726312 RMS(Int)= 0.00013106 Iteration 3 RMS(Cart)= 0.00004036 RMS(Int)= 0.00012797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80327 0.00019 -0.00011 0.00036 0.00025 2.80352 R2 2.06114 0.00024 -0.00016 0.00056 0.00040 2.06154 R3 2.07405 -0.00074 0.00096 -0.00245 -0.00149 2.07257 R4 2.07971 0.00051 -0.00083 0.00281 0.00198 2.08169 R5 2.61283 0.00149 -0.00351 0.00887 0.00536 2.61818 R6 2.06051 -0.00002 -0.00022 0.00029 0.00007 2.06058 R7 2.72085 -0.00056 -0.00057 -0.00041 -0.00104 2.71982 R8 2.71589 0.00013 0.00028 0.00054 0.00078 2.71666 R9 2.59045 0.00205 0.00173 0.00158 0.00332 2.59377 R10 2.05306 0.00012 -0.00001 0.00043 0.00042 2.05348 R11 2.68269 0.00029 -0.00200 0.00139 -0.00056 2.68213 R12 2.05243 -0.00032 0.00103 -0.00256 -0.00153 2.05090 R13 2.68182 0.00198 0.00142 0.00587 0.00734 2.68916 R14 2.81712 0.00102 0.00270 -0.00192 0.00078 2.81789 R15 2.59081 0.00137 0.00180 -0.00014 0.00166 2.59247 R16 2.05107 -0.00005 -0.00002 0.00004 0.00002 2.05109 R17 2.05092 -0.00011 -0.00035 0.00028 -0.00007 2.05085 R18 2.97824 0.00117 -0.01588 0.01225 -0.00363 2.97461 R19 2.06513 0.00144 0.00824 -0.00367 0.00457 2.06970 R20 2.07146 -0.00026 -0.00110 0.00216 0.00106 2.07252 R21 2.90130 -0.00036 0.00099 -0.00533 -0.00434 2.89696 R22 2.89481 0.00085 0.00035 0.00293 0.00329 2.89810 R23 2.07737 -0.00023 -0.00070 0.00237 0.00167 2.07904 R24 2.06969 -0.00004 -0.00015 -0.00042 -0.00057 2.06912 R25 2.07017 -0.00015 0.00047 -0.00089 -0.00042 2.06975 R26 2.07184 -0.00004 0.00035 -0.00076 -0.00041 2.07143 R27 2.06881 0.00006 -0.00028 0.00067 0.00038 2.06919 R28 2.07436 -0.00021 -0.00035 -0.00052 -0.00088 2.07348 R29 2.07209 -0.00062 0.00318 -0.00580 -0.00262 2.06947 A1 1.94683 -0.00024 0.00093 -0.00136 -0.00043 1.94640 A2 1.94983 0.00108 -0.00522 0.01557 0.01034 1.96017 A3 1.92009 -0.00084 0.00477 -0.01120 -0.00642 1.91366 A4 1.90191 0.00015 -0.00272 0.00733 0.00459 1.90650 A5 1.88436 -0.00026 0.00283 -0.00973 -0.00690 1.87746 A6 1.85756 0.00009 -0.00053 -0.00135 -0.00188 1.85567 A7 2.22471 0.00000 0.00021 0.00143 0.00151 2.22623 A8 2.03350 -0.00020 0.00084 -0.00318 -0.00247 2.03103 A9 2.02458 0.00021 -0.00091 0.00237 0.00134 2.02592 A10 2.07495 0.00003 -0.00027 0.00132 0.00109 2.07604 A11 2.14412 0.00026 0.00045 0.00197 0.00246 2.14658 A12 2.06405 -0.00029 -0.00016 -0.00339 -0.00357 2.06048 A13 2.10382 0.00055 0.00126 0.00309 0.00438 2.10819 A14 2.07455 -0.00024 0.00039 -0.00230 -0.00191 2.07263 A15 2.10475 -0.00031 -0.00164 -0.00076 -0.00239 2.10236 A16 2.10572 0.00033 -0.00063 0.00154 0.00103 2.10675 A17 2.10137 -0.00045 -0.00186 -0.00104 -0.00295 2.09841 A18 2.07598 0.00012 0.00253 -0.00045 0.00203 2.07801 A19 2.08205 -0.00124 -0.00035 -0.00571 -0.00614 2.07591 A20 2.07622 0.00347 0.00342 0.02157 0.02465 2.10087 A21 2.12454 -0.00222 -0.00300 -0.01488 -0.01820 2.10634 A22 2.10982 0.00050 0.00099 0.00269 0.00377 2.11359 A23 2.07661 -0.00029 -0.00056 -0.00230 -0.00293 2.07368 A24 2.09673 -0.00021 -0.00042 -0.00034 -0.00082 2.09591 A25 2.10087 0.00015 -0.00129 0.00151 0.00023 2.10110 A26 2.08881 -0.00013 0.00108 -0.00305 -0.00197 2.08684 A27 2.09349 -0.00002 0.00022 0.00154 0.00176 2.09524 A28 1.93908 0.00713 0.02632 0.01125 0.03774 1.97683 A29 1.92647 -0.00337 -0.02401 -0.00219 -0.02590 1.90057 A30 1.92729 -0.00124 -0.00144 0.00296 0.00215 1.92945 A31 1.87755 -0.00125 0.00430 -0.01135 -0.00730 1.87025 A32 1.89391 -0.00191 0.01031 -0.00465 0.00576 1.89968 A33 1.89820 0.00056 -0.01792 0.00348 -0.01417 1.88404 A34 1.89871 -0.00066 0.00136 -0.00001 0.00134 1.90005 A35 1.96085 0.00158 -0.00532 0.00246 -0.00286 1.95799 A36 1.86281 -0.00004 0.01166 -0.00299 0.00864 1.87145 A37 1.94691 -0.00087 0.00218 -0.00553 -0.00335 1.94355 A38 1.89721 0.00004 -0.01030 0.00833 -0.00198 1.89524 A39 1.89453 -0.00004 0.00055 -0.00186 -0.00131 1.89322 A40 1.91755 0.00062 0.00535 -0.00342 0.00195 1.91950 A41 1.95050 0.00007 0.00180 -0.00122 0.00059 1.95109 A42 1.93848 0.00004 0.00066 -0.00187 -0.00121 1.93727 A43 1.88398 -0.00032 -0.00248 0.00276 0.00030 1.88428 A44 1.88194 -0.00029 -0.00230 0.00076 -0.00153 1.88041 A45 1.88921 -0.00016 -0.00344 0.00327 -0.00017 1.88904 A46 1.92197 -0.00025 0.00166 -0.00328 -0.00162 1.92035 A47 1.94585 -0.00081 -0.00432 0.00040 -0.00390 1.94195 A48 1.96106 0.00104 -0.00117 0.00829 0.00714 1.96819 A49 1.87208 0.00032 0.00129 0.00020 0.00148 1.87356 A50 1.87267 -0.00034 0.00227 -0.00374 -0.00147 1.87119 A51 1.88651 0.00002 0.00056 -0.00235 -0.00176 1.88475 D1 -2.93446 -0.00005 -0.06898 0.23237 0.16336 -2.77110 D2 0.23854 -0.00046 -0.08014 0.20721 0.12707 0.36561 D3 -0.80095 0.00074 -0.07551 0.25205 0.17653 -0.62442 D4 2.37204 0.00033 -0.08668 0.22690 0.14025 2.51229 D5 1.25810 0.00099 -0.07639 0.25287 0.17646 1.43456 D6 -1.85209 0.00058 -0.08756 0.22772 0.14018 -1.71191 D7 -3.13031 0.00016 0.00280 0.00791 0.01069 -3.11962 D8 -0.00139 0.00020 0.00942 -0.00129 0.00810 0.00670 D9 -0.01998 0.00057 0.01391 0.03287 0.04682 0.02684 D10 3.10893 0.00061 0.02054 0.02367 0.04423 -3.13002 D11 3.12915 0.00004 0.00475 0.00153 0.00625 3.13540 D12 0.00017 -0.00012 -0.00377 -0.00109 -0.00478 -0.00462 D13 -0.00035 -0.00001 -0.00156 0.01027 0.00867 0.00832 D14 -3.12933 -0.00016 -0.01008 0.00765 -0.00236 -3.13170 D15 -3.12914 0.00005 -0.00376 0.00059 -0.00319 -3.13233 D16 0.00577 -0.00004 -0.00006 0.00158 0.00156 0.00733 D17 -0.00015 0.00010 0.00283 -0.00852 -0.00573 -0.00588 D18 3.13476 0.00001 0.00652 -0.00754 -0.00098 3.13379 D19 0.00507 -0.00009 -0.00833 0.01075 0.00253 0.00760 D20 -3.11978 -0.00030 -0.01686 0.00706 -0.00961 -3.12940 D21 3.13383 0.00007 0.00032 0.01341 0.01376 -3.13559 D22 0.00898 -0.00014 -0.00821 0.00972 0.00161 0.01059 D23 -0.00920 0.00012 0.01683 -0.03330 -0.01644 -0.02564 D24 3.10375 0.00023 0.01981 0.00437 0.02462 3.12837 D25 3.11590 0.00032 0.02525 -0.02967 -0.00448 3.11141 D26 -0.05433 0.00042 0.02823 0.00799 0.03657 -0.01776 D27 0.00872 -0.00003 -0.01560 0.03515 0.01947 0.02818 D28 -3.12521 -0.00003 -0.01922 0.02769 0.00831 -3.11690 D29 -3.10342 -0.00024 -0.01875 -0.00423 -0.02245 -3.12587 D30 0.04584 -0.00023 -0.02237 -0.01169 -0.03361 0.01223 D31 -1.45882 0.00054 0.18074 -0.07493 0.10568 -1.35315 D32 0.62249 0.00136 0.18635 -0.08331 0.10329 0.72578 D33 2.72199 -0.00093 0.14956 -0.07847 0.07083 2.79282 D34 1.65341 0.00066 0.18384 -0.03613 0.14768 1.80109 D35 -2.54847 0.00149 0.18945 -0.04451 0.14529 -2.40318 D36 -0.44897 -0.00080 0.15266 -0.03967 0.11283 -0.33614 D37 -0.00409 -0.00008 0.00581 -0.01424 -0.00835 -0.01243 D38 -3.13898 0.00001 0.00211 -0.01521 -0.01311 3.13110 D39 3.12975 -0.00008 0.00946 -0.00671 0.00294 3.13270 D40 -0.00514 0.00001 0.00576 -0.00767 -0.00182 -0.00696 D41 3.05810 -0.00098 0.02403 -0.08194 -0.05786 3.00024 D42 -1.06069 -0.00149 0.02415 -0.08734 -0.06314 -1.12384 D43 1.01387 -0.00067 0.02915 -0.09011 -0.06089 0.95298 D44 0.94774 -0.00032 0.03485 -0.07874 -0.04379 0.90396 D45 3.11214 -0.00083 0.03496 -0.08414 -0.04907 3.06306 D46 -1.09648 -0.00001 0.03997 -0.08692 -0.04682 -1.14330 D47 -1.10309 0.00071 0.04822 -0.07423 -0.02618 -1.12927 D48 1.06130 0.00020 0.04834 -0.07963 -0.03146 1.02984 D49 3.13587 0.00102 0.05335 -0.08240 -0.02921 3.10666 D50 -3.08809 0.00043 0.00112 -0.03899 -0.03789 -3.12597 D51 -0.99726 0.00050 0.00279 -0.03860 -0.03582 -1.03308 D52 1.11447 0.00037 0.00010 -0.03656 -0.03647 1.07799 D53 1.02246 -0.00052 0.00543 -0.03834 -0.03291 0.98954 D54 3.11329 -0.00045 0.00711 -0.03795 -0.03085 3.08244 D55 -1.05818 -0.00058 0.00441 -0.03591 -0.03150 -1.08968 D56 -1.06591 0.00005 0.01004 -0.03803 -0.02797 -1.09389 D57 1.02492 0.00011 0.01171 -0.03763 -0.02591 0.99901 D58 3.13664 -0.00001 0.00901 -0.03560 -0.02656 3.11008 D59 -3.12793 0.00059 0.01715 -0.01812 -0.00098 -3.12892 D60 -1.05205 0.00032 0.01709 -0.01975 -0.00266 -1.05472 D61 1.06883 0.00051 0.01391 -0.01659 -0.00269 1.06614 D62 -0.99055 0.00024 0.01665 -0.02042 -0.00378 -0.99433 D63 1.08532 -0.00003 0.01658 -0.02205 -0.00546 1.07987 D64 -3.07697 0.00016 0.01341 -0.01888 -0.00548 -3.08246 D65 1.09940 -0.00027 0.00560 -0.01470 -0.00910 1.09030 D66 -3.10791 -0.00054 0.00554 -0.01633 -0.01078 -3.11869 D67 -0.98702 -0.00035 0.00236 -0.01317 -0.01081 -0.99783 Item Value Threshold Converged? Maximum Force 0.007128 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.444195 0.001800 NO RMS Displacement 0.110947 0.001200 NO Predicted change in Energy=-6.921707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041940 0.504988 0.218196 2 6 0 0.190091 -0.250390 1.473788 3 6 0 1.344029 -0.280861 2.239985 4 6 0 1.375559 -1.105158 3.419404 5 6 0 2.501393 -1.169277 4.201908 6 6 0 3.658114 -0.416433 3.870698 7 6 0 3.645084 0.384310 2.694396 8 6 0 2.527504 0.462255 1.902575 9 1 0 2.533185 1.085928 1.014432 10 1 0 4.538738 0.940963 2.430595 11 6 0 4.871350 -0.478727 4.735424 12 6 0 4.743653 0.379871 6.048543 13 6 0 5.947332 0.086690 6.951489 14 1 0 5.868658 0.663522 7.878824 15 1 0 6.007130 -0.974073 7.217600 16 1 0 6.885238 0.370452 6.460200 17 6 0 4.621162 1.879226 5.750420 18 1 0 4.547573 2.442864 6.686289 19 1 0 5.502311 2.251364 5.212809 20 1 0 3.734451 2.121982 5.155363 21 1 0 3.829502 0.051312 6.565045 22 1 0 5.034745 -1.517121 5.042972 23 1 0 5.757218 -0.147314 4.180245 24 1 0 2.519043 -1.802596 5.083071 25 1 0 0.490313 -1.679005 3.679892 26 1 0 -0.644623 -0.848593 1.840402 27 1 0 -1.106515 0.651308 0.030109 28 1 0 0.462027 1.479097 0.219170 29 1 0 0.372159 -0.056966 -0.633984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483559 0.000000 3 C 2.574122 1.385483 0.000000 4 C 3.853519 2.433389 1.439266 0.000000 5 C 5.014147 3.691762 2.444977 1.372562 0.000000 6 C 5.280170 4.218996 2.834182 2.426533 1.419323 7 C 4.443004 3.718832 2.437990 2.809786 2.448317 8 C 3.072622 2.480972 1.437595 2.466684 2.819488 9 H 2.757309 2.736210 2.187278 3.453237 3.904736 10 H 5.105625 4.609288 3.425690 3.894876 3.426578 11 C 6.746367 5.710043 4.325316 3.787464 2.525509 12 C 7.543906 6.485410 5.147729 4.523466 3.292059 13 C 9.021286 7.953909 6.597254 5.898919 4.583901 14 H 9.677062 8.608475 7.291133 6.572868 5.311999 15 H 9.368593 8.206890 6.855779 5.991238 4.628466 16 H 9.325584 8.371066 6.995671 6.463778 5.166115 17 C 7.364683 6.516076 5.265807 4.987397 4.023019 18 H 8.164265 7.308313 6.119721 5.772579 4.838033 19 H 7.663857 6.961231 5.704485 5.613610 4.661353 20 H 6.422727 5.634238 4.470704 4.358022 3.641688 21 H 7.448247 6.265559 4.999405 4.153832 2.972899 22 H 7.289727 6.149338 4.796504 4.024342 2.691887 23 H 7.053621 6.190996 4.822724 4.549206 3.412517 24 H 5.962432 4.567306 3.432123 2.135829 1.085289 25 H 4.127525 2.645367 2.181047 1.086653 2.139338 26 H 2.197035 1.090413 2.106354 2.576860 3.946767 27 H 1.090919 2.139733 3.428945 4.553370 5.808221 28 H 1.096755 2.153867 2.821183 4.213598 5.199529 29 H 1.101581 2.124445 3.042098 4.305284 5.399697 6 7 8 9 10 6 C 0.000000 7 C 1.423041 0.000000 8 C 2.433902 1.371875 0.000000 9 H 3.417720 2.133276 1.085264 0.000000 10 H 2.166084 1.085390 2.133783 2.459427 0.000000 11 C 1.491165 2.532658 3.795273 4.664863 2.727340 12 C 2.560372 3.529473 4.701825 5.543191 3.666928 13 C 3.871037 4.848893 6.109649 6.921237 4.811694 14 H 4.702965 5.648056 6.849771 7.643539 5.615056 15 H 4.126814 5.280516 6.513089 7.402108 5.360873 16 H 4.211774 4.967904 6.306363 7.007757 4.697793 17 C 3.119434 3.539320 4.604033 5.236273 3.450850 18 H 4.110264 4.581194 5.557644 6.170008 4.512949 19 H 3.509910 3.643842 4.796669 5.272601 3.222784 20 H 2.846004 3.013942 3.846042 4.434384 3.076693 21 H 2.740012 3.889322 4.858261 5.793114 4.288143 22 H 2.116802 3.326019 4.479540 5.409510 3.621148 23 H 2.138804 2.636566 3.998800 4.683764 2.393807 24 H 2.165359 3.428746 3.904507 4.989749 4.317629 25 H 3.415473 3.896287 3.448767 4.350041 4.981438 26 H 4.777281 4.544331 3.432868 3.810914 5.515259 27 H 6.212236 5.454118 4.092428 3.795418 6.141263 28 H 5.209766 4.178176 2.852020 2.253157 4.669001 29 H 5.587386 4.688804 3.368863 2.948477 5.267627 11 12 13 14 15 11 C 0.000000 12 C 1.574096 0.000000 13 C 2.527524 1.533007 0.000000 14 H 3.490031 2.167031 1.094931 0.000000 15 H 2.774268 2.190030 1.095267 1.771470 0.000000 16 H 2.784188 2.180811 1.096154 1.769694 1.775522 17 C 2.579293 1.533606 2.532682 2.750325 3.494973 18 H 3.527945 2.168204 2.753401 2.516638 3.753406 19 H 2.842429 2.185520 2.811915 3.124594 3.831119 20 H 2.869246 2.202546 3.502188 3.754888 4.359294 21 H 2.171152 1.100181 2.153090 2.501794 2.493854 22 H 1.095238 2.166676 2.654706 3.673237 2.443244 23 H 1.096731 2.189926 2.787596 3.788055 3.157771 24 H 2.721551 3.262543 4.337460 5.011775 4.172460 25 H 4.663507 5.285866 6.603036 7.214226 6.591478 26 H 6.240506 6.946301 8.393560 9.009543 8.554287 27 H 7.691023 8.397600 9.898538 10.500262 10.242355 28 H 6.608461 7.315888 8.794970 9.411011 9.259819 29 H 7.017916 7.997310 9.415020 10.158667 9.707799 16 17 18 19 20 16 H 0.000000 17 C 2.811801 0.000000 18 H 3.132202 1.094968 0.000000 19 H 2.646942 1.097239 1.766165 0.000000 20 H 3.833786 1.095116 1.762914 1.773518 0.000000 21 H 3.074145 2.152117 2.499969 3.076858 2.506773 22 H 2.999298 3.493809 4.315010 3.801176 3.866065 23 H 2.595902 2.804093 3.801647 2.623895 3.192514 24 H 5.067769 4.291861 4.970832 5.035008 4.109106 25 H 7.268112 5.831982 6.518404 6.551164 5.210465 26 H 8.917815 7.103361 7.827849 7.666007 6.244163 27 H 10.261241 8.187553 8.915330 8.549686 7.201809 28 H 9.024256 6.932044 7.710004 7.137037 5.957186 29 H 9.640038 7.909709 8.790315 8.113682 7.040551 21 22 23 24 25 21 H 0.000000 22 H 2.495857 0.000000 23 H 3.072916 1.772747 0.000000 24 H 2.711185 2.532166 3.747110 0.000000 25 H 4.740073 4.747216 5.507877 2.469804 0.000000 26 H 6.568857 6.554282 6.852023 4.629666 2.315467 27 H 8.211555 8.218634 8.060536 6.685712 4.615315 28 H 7.324520 7.290825 6.809873 6.217585 4.685190 29 H 7.986925 7.489966 7.223837 6.351461 4.610260 26 27 28 29 26 H 0.000000 27 H 2.395874 0.000000 28 H 3.044866 1.783620 0.000000 29 H 2.789822 1.768940 1.759386 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.595800 0.714033 0.207268 2 6 0 -3.572869 -0.344080 0.394239 3 6 0 -2.226358 -0.282972 0.073715 4 6 0 -1.400586 -1.437564 0.311416 5 6 0 -0.063616 -1.421048 0.001309 6 6 0 0.537616 -0.260903 -0.552821 7 6 0 -0.274554 0.878371 -0.812591 8 6 0 -1.611762 0.880093 -0.506139 9 1 0 -2.213168 1.761858 -0.702611 10 1 0 0.182751 1.756245 -1.257879 11 6 0 1.994303 -0.245552 -0.871259 12 6 0 2.906182 -0.056977 0.397872 13 6 0 4.370325 -0.258207 -0.009438 14 1 0 5.020485 -0.146603 0.864467 15 1 0 4.541414 -1.253768 -0.432754 16 1 0 4.677579 0.487551 -0.751727 17 6 0 2.694611 1.307438 1.065372 18 1 0 3.353664 1.406083 1.934206 19 1 0 2.934508 2.128268 0.377897 20 1 0 1.668286 1.451611 1.419138 21 1 0 2.630870 -0.843125 1.116601 22 1 0 2.267984 -1.203456 -1.326302 23 1 0 2.222351 0.548602 -1.592461 24 1 0 0.548237 -2.300659 0.173859 25 1 0 -1.855509 -2.326155 0.740680 26 1 0 -3.917720 -1.277855 0.839371 27 1 0 -5.456055 0.558802 0.859930 28 1 0 -4.190794 1.719166 0.376227 29 1 0 -4.959832 0.697653 -0.832296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5882233 0.4023314 0.3800974 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.5695615931 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 -0.028546 -0.003485 0.001166 Ang= -3.30 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.265799710 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002853855 0.003552052 0.002236209 2 6 -0.000166582 0.001370933 0.000396125 3 6 0.000119587 -0.000312457 -0.000197727 4 6 -0.001049375 0.000752471 -0.000282310 5 6 0.000624119 0.001066455 0.000912280 6 6 0.001108784 -0.002202922 -0.003968525 7 6 -0.000462055 0.000718751 0.001253374 8 6 -0.000830812 0.000372186 -0.000555174 9 1 0.000481957 -0.000227754 0.000189687 10 1 -0.000105672 0.000205153 0.000053282 11 6 -0.000410849 0.001793480 0.002371958 12 6 -0.000754318 0.000189576 -0.001242746 13 6 -0.000340536 0.000104006 0.000233303 14 1 0.000271370 -0.000145939 0.000236582 15 1 0.000201673 -0.000079555 0.000006801 16 1 0.000339366 -0.000056887 0.000145205 17 6 0.000438901 0.000410489 0.000193178 18 1 0.000099948 -0.000053652 -0.000018913 19 1 0.000148527 -0.000241262 0.000078341 20 1 -0.000635836 -0.000427382 -0.000554041 21 1 0.000795096 -0.000008564 -0.000213891 22 1 0.000199147 -0.001327263 -0.000111927 23 1 -0.000898943 -0.000053442 0.000436133 24 1 -0.000293081 -0.000039089 0.000411077 25 1 0.000229886 -0.000323201 0.000000471 26 1 0.000495500 -0.001369645 -0.001108503 27 1 -0.000836220 -0.000727632 -0.000176271 28 1 -0.000516683 -0.001256259 -0.000540114 29 1 -0.001106753 -0.001682647 -0.000183865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968525 RMS 0.000991599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661748 RMS 0.000494082 Search for a local minimum. Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -8.14D-04 DEPred=-6.92D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.6971D+00 1.5592D+00 Trust test= 1.18D+00 RLast= 5.20D-01 DXMaxT set to 1.56D+00 ITU= 1 0 1 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00074 0.00219 0.00238 0.00363 0.00407 Eigenvalues --- 0.01267 0.01365 0.01666 0.01729 0.01739 Eigenvalues --- 0.01764 0.01782 0.01811 0.02181 0.02293 Eigenvalues --- 0.02626 0.03512 0.04292 0.04536 0.04885 Eigenvalues --- 0.05011 0.05249 0.05351 0.05489 0.05566 Eigenvalues --- 0.06501 0.07094 0.08646 0.12865 0.14832 Eigenvalues --- 0.15621 0.15724 0.15971 0.15983 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16029 0.16058 Eigenvalues --- 0.16080 0.16128 0.16251 0.16675 0.17208 Eigenvalues --- 0.20200 0.21915 0.22866 0.23070 0.23592 Eigenvalues --- 0.24217 0.25494 0.27708 0.28238 0.28513 Eigenvalues --- 0.28845 0.33312 0.34445 0.34535 0.34740 Eigenvalues --- 0.34793 0.34801 0.34807 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34816 Eigenvalues --- 0.34829 0.34868 0.34948 0.36585 0.38310 Eigenvalues --- 0.40388 0.40791 0.41496 0.41850 0.44686 Eigenvalues --- 0.53878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.31120200D-04. EnCoef did 5 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.68363 0.24685 0.00000 0.00000 0.06953 Iteration 1 RMS(Cart)= 0.09619184 RMS(Int)= 0.05456574 Iteration 2 RMS(Cart)= 0.05501403 RMS(Int)= 0.01507665 Iteration 3 RMS(Cart)= 0.01993050 RMS(Int)= 0.00069043 Iteration 4 RMS(Cart)= 0.00071741 RMS(Int)= 0.00008822 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00008822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80352 -0.00125 -0.00010 -0.00384 -0.00394 2.79958 R2 2.06154 0.00075 -0.00016 0.00307 0.00291 2.06445 R3 2.07257 -0.00135 0.00064 -0.00742 -0.00678 2.06579 R4 2.08169 0.00058 -0.00078 0.00555 0.00478 2.08646 R5 2.61818 -0.00095 -0.00234 0.00933 0.00700 2.62518 R6 2.06058 0.00000 -0.00006 0.00026 0.00019 2.06077 R7 2.71982 -0.00040 0.00022 -0.00147 -0.00125 2.71857 R8 2.71666 -0.00005 -0.00019 0.00129 0.00110 2.71776 R9 2.59377 0.00015 -0.00073 0.00374 0.00300 2.59677 R10 2.05348 -0.00002 -0.00014 0.00052 0.00039 2.05386 R11 2.68213 -0.00046 -0.00019 -0.00044 -0.00062 2.68151 R12 2.05090 0.00035 0.00068 -0.00127 -0.00059 2.05031 R13 2.68916 -0.00036 -0.00206 0.00841 0.00636 2.69552 R14 2.81789 0.00046 0.00024 -0.00214 -0.00191 2.81599 R15 2.59247 0.00026 -0.00019 0.00210 0.00191 2.59438 R16 2.05109 0.00001 -0.00001 -0.00002 -0.00003 2.05106 R17 2.05085 -0.00028 -0.00004 -0.00085 -0.00089 2.04996 R18 2.97461 -0.00117 -0.00175 0.00819 0.00643 2.98104 R19 2.06970 0.00126 0.00006 0.00267 0.00274 2.07244 R20 2.07252 -0.00096 -0.00054 -0.00089 -0.00143 2.07110 R21 2.89696 0.00078 0.00155 -0.00427 -0.00272 2.89424 R22 2.89810 -0.00027 -0.00098 0.00309 0.00212 2.90021 R23 2.07904 -0.00076 -0.00065 0.00085 0.00020 2.07924 R24 2.06912 0.00010 0.00015 -0.00038 -0.00023 2.06889 R25 2.06975 0.00009 0.00022 -0.00075 -0.00054 2.06922 R26 2.07143 0.00021 0.00019 -0.00030 -0.00011 2.07132 R27 2.06919 -0.00005 -0.00017 0.00067 0.00050 2.06969 R28 2.07348 -0.00001 0.00021 -0.00102 -0.00081 2.07268 R29 2.06947 0.00072 0.00141 -0.00388 -0.00247 2.06700 A1 1.94640 -0.00079 0.00031 -0.00862 -0.00870 1.93770 A2 1.96017 0.00145 -0.00422 0.03640 0.03211 1.99228 A3 1.91366 -0.00138 0.00290 -0.02800 -0.02530 1.88837 A4 1.90650 0.00033 -0.00195 0.01661 0.01443 1.92093 A5 1.87746 -0.00031 0.00269 -0.02554 -0.02340 1.85406 A6 1.85567 0.00070 0.00050 0.00717 0.00780 1.86347 A7 2.22623 0.00086 -0.00044 0.00671 0.00631 2.23254 A8 2.03103 -0.00062 0.00093 -0.00841 -0.00745 2.02358 A9 2.02592 -0.00024 -0.00059 0.00170 0.00114 2.02706 A10 2.07604 -0.00090 -0.00039 -0.00208 -0.00247 2.07357 A11 2.14658 0.00059 -0.00069 0.00577 0.00508 2.15166 A12 2.06048 0.00031 0.00110 -0.00367 -0.00257 2.05791 A13 2.10819 -0.00009 -0.00115 0.00470 0.00356 2.11175 A14 2.07263 0.00028 0.00068 -0.00139 -0.00071 2.07192 A15 2.10236 -0.00019 0.00046 -0.00331 -0.00285 2.09951 A16 2.10675 -0.00013 -0.00044 0.00142 0.00100 2.10775 A17 2.09841 -0.00015 0.00060 -0.00281 -0.00221 2.09620 A18 2.07801 0.00028 -0.00018 0.00140 0.00122 2.07923 A19 2.07591 0.00029 0.00188 -0.00677 -0.00482 2.07108 A20 2.10087 -0.00124 -0.00718 0.02352 0.01637 2.11724 A21 2.10634 0.00096 0.00522 -0.01673 -0.01148 2.09486 A22 2.11359 -0.00001 -0.00101 0.00409 0.00309 2.11669 A23 2.07368 0.00009 0.00082 -0.00294 -0.00212 2.07156 A24 2.09591 -0.00008 0.00018 -0.00117 -0.00099 2.09491 A25 2.10110 -0.00036 -0.00031 0.00015 -0.00017 2.10094 A26 2.08684 0.00062 0.00082 -0.00007 0.00074 2.08758 A27 2.09524 -0.00026 -0.00051 -0.00009 -0.00061 2.09463 A28 1.97683 0.00008 -0.00714 0.02668 0.01959 1.99641 A29 1.90057 -0.00020 0.00378 -0.01452 -0.01069 1.88987 A30 1.92945 -0.00014 -0.00092 0.00356 0.00282 1.93226 A31 1.87025 0.00057 0.00308 -0.00851 -0.00549 1.86476 A32 1.89968 -0.00030 0.00008 -0.00501 -0.00491 1.89477 A33 1.88404 0.00000 0.00121 -0.00387 -0.00263 1.88141 A34 1.90005 0.00029 -0.00017 -0.00132 -0.00149 1.89856 A35 1.95799 -0.00070 -0.00007 -0.00048 -0.00056 1.95742 A36 1.87145 0.00008 -0.00060 0.00055 -0.00005 1.87140 A37 1.94355 0.00043 0.00146 -0.00347 -0.00201 1.94155 A38 1.89524 -0.00032 -0.00126 0.00339 0.00213 1.89737 A39 1.89322 0.00022 0.00052 0.00165 0.00217 1.89539 A40 1.91950 0.00046 0.00037 0.00173 0.00210 1.92160 A41 1.95109 0.00004 0.00015 -0.00022 -0.00007 1.95103 A42 1.93727 0.00032 0.00050 0.00019 0.00069 1.93796 A43 1.88428 -0.00026 -0.00055 0.00038 -0.00017 1.88411 A44 1.88041 -0.00032 0.00006 -0.00162 -0.00156 1.87885 A45 1.88904 -0.00028 -0.00058 -0.00055 -0.00112 1.88791 A46 1.92035 0.00016 0.00081 -0.00334 -0.00253 1.91782 A47 1.94195 -0.00027 0.00044 -0.00482 -0.00438 1.93757 A48 1.96819 -0.00076 -0.00247 0.00844 0.00598 1.97417 A49 1.87356 0.00010 -0.00023 0.00149 0.00125 1.87481 A50 1.87119 0.00039 0.00088 -0.00131 -0.00043 1.87076 A51 1.88475 0.00045 0.00066 -0.00057 0.00010 1.88484 D1 -2.77110 -0.00078 -0.06415 0.49740 0.43340 -2.33770 D2 0.36561 -0.00012 -0.05477 0.49782 0.44317 0.80879 D3 -0.62442 0.00013 -0.06950 0.53950 0.47016 -0.15426 D4 2.51229 0.00079 -0.06012 0.53992 0.47993 2.99222 D5 1.43456 0.00100 -0.06964 0.55277 0.48286 1.91742 D6 -1.71191 0.00166 -0.06026 0.55319 0.49263 -1.21928 D7 -3.11962 0.00008 -0.00286 0.03169 0.02884 -3.09078 D8 0.00670 0.00019 -0.00083 0.03317 0.03237 0.03907 D9 0.02684 -0.00057 -0.01220 0.03130 0.01907 0.04591 D10 -3.13002 -0.00047 -0.01016 0.03278 0.02260 -3.10742 D11 3.13540 -0.00013 -0.00109 -0.00191 -0.00300 3.13240 D12 -0.00462 0.00004 0.00081 -0.00105 -0.00028 -0.00490 D13 0.00832 -0.00023 -0.00302 -0.00340 -0.00640 0.00192 D14 -3.13170 -0.00006 -0.00112 -0.00254 -0.00369 -3.13538 D15 -3.13233 0.00014 0.00032 0.00752 0.00784 -3.12449 D16 0.00733 0.00000 -0.00050 0.00059 0.00005 0.00739 D17 -0.00588 0.00023 0.00233 0.00900 0.01134 0.00546 D18 3.13379 0.00010 0.00151 0.00207 0.00355 3.13734 D19 0.00760 -0.00016 -0.00236 -0.00020 -0.00262 0.00499 D20 -3.12940 -0.00010 -0.00009 -0.00314 -0.00332 -3.13272 D21 -3.13559 -0.00034 -0.00429 -0.00107 -0.00537 -3.14096 D22 0.01059 -0.00027 -0.00202 -0.00400 -0.00608 0.00451 D23 -0.02564 0.00055 0.00832 -0.00132 0.00699 -0.01866 D24 3.12837 -0.00028 -0.00420 -0.00270 -0.00711 3.12126 D25 3.11141 0.00048 0.00609 0.00156 0.00768 3.11909 D26 -0.01776 -0.00034 -0.00643 0.00019 -0.00642 -0.02418 D27 0.02818 -0.00055 -0.00904 0.00705 -0.00194 0.02624 D28 -3.11690 -0.00047 -0.00619 -0.00026 -0.00637 -3.12327 D29 -3.12587 0.00026 0.00372 0.00872 0.01217 -3.11370 D30 0.01223 0.00034 0.00657 0.00141 0.00774 0.01997 D31 -1.35315 -0.00003 -0.00049 -0.04706 -0.04753 -1.40067 D32 0.72578 0.00061 0.00124 -0.05084 -0.04951 0.67627 D33 2.79282 0.00041 0.00479 -0.06234 -0.05756 2.73525 D34 1.80109 -0.00086 -0.01329 -0.04854 -0.06186 1.73922 D35 -2.40318 -0.00023 -0.01155 -0.05232 -0.06385 -2.46702 D36 -0.33614 -0.00042 -0.00800 -0.06381 -0.07190 -0.40803 D37 -0.01243 0.00016 0.00371 -0.01097 -0.00730 -0.01973 D38 3.13110 0.00029 0.00453 -0.00401 0.00052 3.13161 D39 3.13270 0.00008 0.00083 -0.00355 -0.00281 3.12988 D40 -0.00696 0.00021 0.00165 0.00341 0.00501 -0.00195 D41 3.00024 0.00006 0.02268 -0.11588 -0.09317 2.90707 D42 -1.12384 0.00033 0.02438 -0.12159 -0.09718 -1.22102 D43 0.95298 0.00024 0.02458 -0.11949 -0.09488 0.85810 D44 0.90396 -0.00013 0.02026 -0.10821 -0.08793 0.81603 D45 3.06306 0.00014 0.02195 -0.11391 -0.09194 2.97113 D46 -1.14330 0.00005 0.02215 -0.11182 -0.08964 -1.23294 D47 -1.12927 -0.00029 0.01713 -0.09653 -0.07946 -1.20873 D48 1.02984 -0.00001 0.01883 -0.10224 -0.08347 0.94637 D49 3.10666 -0.00010 0.01903 -0.10014 -0.08117 3.02549 D50 -3.12597 -0.00009 0.01217 -0.03349 -0.02132 3.13589 D51 -1.03308 -0.00008 0.01183 -0.03199 -0.02017 -1.05324 D52 1.07799 -0.00019 0.01154 -0.03271 -0.02117 1.05682 D53 0.98954 0.00031 0.01139 -0.02960 -0.01821 0.97134 D54 3.08244 0.00032 0.01105 -0.02810 -0.01705 3.06539 D55 -1.08968 0.00021 0.01076 -0.02881 -0.01805 -1.10773 D56 -1.09389 -0.00001 0.01067 -0.03170 -0.02103 -1.11491 D57 0.99901 0.00000 0.01033 -0.03020 -0.01987 0.97914 D58 3.11008 -0.00011 0.01004 -0.03091 -0.02087 3.08921 D59 -3.12892 -0.00014 0.00347 -0.02063 -0.01716 3.13711 D60 -1.05472 -0.00009 0.00398 -0.02397 -0.01998 -1.07470 D61 1.06614 -0.00024 0.00341 -0.02221 -0.01880 1.04734 D62 -0.99433 0.00004 0.00426 -0.02522 -0.02096 -1.01529 D63 1.07987 0.00009 0.00477 -0.02855 -0.02378 1.05609 D64 -3.08246 -0.00006 0.00420 -0.02680 -0.02260 -3.10506 D65 1.09030 0.00004 0.00392 -0.02208 -0.01816 1.07213 D66 -3.11869 0.00009 0.00444 -0.02542 -0.02098 -3.13967 D67 -0.99783 -0.00006 0.00387 -0.02366 -0.01980 -1.01763 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.886935 0.001800 NO RMS Displacement 0.145765 0.001200 NO Predicted change in Energy=-7.854820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068960 0.473248 0.204654 2 6 0 0.190532 -0.294751 1.444656 3 6 0 1.342991 -0.299657 2.220320 4 6 0 1.407336 -1.174314 3.360678 5 6 0 2.529352 -1.223293 4.152495 6 6 0 3.654174 -0.406075 3.868822 7 6 0 3.606766 0.452059 2.730404 8 6 0 2.490202 0.519192 1.934418 9 1 0 2.473022 1.185902 1.078858 10 1 0 4.473487 1.064571 2.503122 11 6 0 4.867118 -0.430636 4.734113 12 6 0 4.743224 0.424789 6.053735 13 6 0 5.893543 0.051151 6.993337 14 1 0 5.831593 0.637701 7.915690 15 1 0 5.868021 -1.009203 7.265341 16 1 0 6.864298 0.261895 6.530037 17 6 0 4.726977 1.932354 5.766736 18 1 0 4.635532 2.489258 6.705367 19 1 0 5.659500 2.251160 5.285321 20 1 0 3.894470 2.238635 5.126780 21 1 0 3.792093 0.148544 6.532970 22 1 0 5.048299 -1.467157 5.043169 23 1 0 5.747125 -0.088288 4.177740 24 1 0 2.565404 -1.894339 5.004299 25 1 0 0.549887 -1.803247 3.585363 26 1 0 -0.621543 -0.937253 1.786629 27 1 0 -1.051808 0.949109 0.236851 28 1 0 0.699034 1.214565 -0.031246 29 1 0 -0.097187 -0.236299 -0.640805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481473 0.000000 3 C 2.579515 1.389186 0.000000 4 C 3.854140 2.434211 1.438604 0.000000 5 C 5.021446 3.696574 2.448235 1.374152 0.000000 6 C 5.297269 4.229159 2.840854 2.428309 1.418992 7 C 4.459912 3.725792 2.439250 2.807103 2.447441 8 C 3.089255 2.488141 1.438175 2.464707 2.820931 9 H 2.780967 2.745160 2.187874 3.451523 3.905719 10 H 5.125079 4.616471 3.426529 3.892210 3.425553 11 C 6.760019 5.719217 4.330794 3.795981 2.536086 12 C 7.574378 6.518309 5.175082 4.575788 3.351435 13 C 9.045210 7.964411 6.603960 5.901189 4.583925 14 H 9.711006 8.635120 7.311869 6.603452 5.341322 15 H 9.343377 8.162395 6.814073 5.930545 4.569721 16 H 9.387502 8.408929 7.026651 6.471937 5.162387 17 C 7.487773 6.649789 5.386121 5.143979 4.170544 18 H 8.273802 7.428580 6.223706 5.918611 4.973548 19 H 7.860623 7.151362 5.876491 5.789562 4.811751 20 H 6.561454 5.804759 4.626065 4.577463 3.846780 21 H 7.420292 6.249695 4.979752 4.183355 3.023758 22 H 7.304980 6.158062 4.802171 4.021585 2.682883 23 H 7.065945 6.195813 4.824165 4.547616 3.412174 24 H 5.965059 4.568342 3.433342 2.135660 1.084976 25 H 4.122450 2.643354 2.180169 1.086857 2.139221 26 H 2.190321 1.090514 2.110452 2.578794 3.950605 27 H 1.092460 2.132930 3.350914 4.507173 5.733786 28 H 1.093167 2.171381 2.788745 4.208751 5.176573 29 H 1.104109 2.106027 3.203774 4.376681 5.554151 6 7 8 9 10 6 C 0.000000 7 C 1.426407 0.000000 8 C 2.439851 1.372886 0.000000 9 H 3.422486 2.133425 1.084795 0.000000 10 H 2.167766 1.085373 2.134077 2.458680 0.000000 11 C 1.490156 2.526359 3.793441 4.658946 2.714389 12 C 2.578801 3.512380 4.696147 5.521097 3.617864 13 C 3.871231 4.854141 6.115101 6.925943 4.817221 14 H 4.712511 5.645486 6.852340 7.636936 5.596657 15 H 4.098930 5.273919 6.493412 7.390337 5.378103 16 H 4.222931 5.008482 6.349696 7.060626 4.751453 17 C 3.197067 3.558857 4.656915 5.254874 3.386515 18 H 4.170372 4.583544 5.589773 6.167073 4.440142 19 H 3.617831 3.738728 4.926735 5.383563 3.248885 20 H 2.938484 3.002873 3.888397 4.417514 2.932110 21 H 2.724759 3.819160 4.793640 5.706435 4.188447 22 H 2.109164 3.333211 4.489297 5.420935 3.632065 23 H 2.139360 2.639677 4.001135 4.684696 2.399080 24 H 2.165562 3.429376 3.905760 4.990542 4.318775 25 H 3.415997 3.893825 3.447342 4.349256 4.978982 26 H 4.785335 4.549670 3.438899 3.819040 5.520869 27 H 6.097048 5.307275 3.951252 3.631731 5.973123 28 H 5.154595 4.082037 2.748755 2.092889 4.548847 29 H 5.868413 5.055508 3.727884 3.403804 5.698035 11 12 13 14 15 11 C 0.000000 12 C 1.577500 0.000000 13 C 2.527798 1.531565 0.000000 14 H 3.491989 2.167199 1.094812 0.000000 15 H 2.782744 2.188490 1.094983 1.771037 0.000000 16 H 2.773747 2.179989 1.096095 1.768543 1.774523 17 C 2.582571 1.534726 2.530682 2.741223 3.492929 18 H 3.530617 2.167545 2.758602 2.514698 3.751243 19 H 2.850216 2.183038 2.795020 3.090584 3.820200 20 H 2.867967 2.206732 3.502202 3.754125 4.360825 21 H 2.174170 1.100285 2.153489 2.512120 2.487211 22 H 1.096685 2.166512 2.612059 3.646279 2.412408 23 H 1.095977 2.188704 2.822848 3.808735 3.224280 24 H 2.741043 3.350011 4.337939 5.055237 4.099154 25 H 4.673561 5.351736 6.603616 7.253025 6.515772 26 H 6.250577 6.988854 8.398399 9.038187 8.493285 27 H 7.560604 8.227602 9.731101 10.317109 10.055779 28 H 6.541273 7.348892 8.813695 9.477854 9.214323 29 H 7.319278 8.287551 9.708327 10.446431 9.934196 16 17 18 19 20 16 H 0.000000 17 C 2.818013 0.000000 18 H 3.155833 1.095232 0.000000 19 H 2.637808 1.096812 1.766842 0.000000 20 H 3.833602 1.093810 1.761796 1.772180 0.000000 21 H 3.074297 2.154786 2.494003 3.076497 2.521177 22 H 2.915176 3.490483 4.311206 3.775988 3.882165 23 H 2.627547 2.765611 3.777338 2.589871 3.122111 24 H 5.045564 4.460638 5.137605 5.180499 4.343143 25 H 7.266891 6.013417 6.697202 6.740639 5.467999 26 H 8.942912 7.258275 7.973193 7.865007 6.452693 27 H 10.136132 8.058583 8.749834 8.498473 7.073892 28 H 9.053645 7.096206 7.905872 7.344837 6.153434 29 H 10.006570 8.308562 9.153882 8.628203 7.437988 21 22 23 24 25 21 H 0.000000 22 H 2.531413 0.000000 23 H 3.070073 1.771611 0.000000 24 H 2.831073 2.519675 3.750782 0.000000 25 H 4.796850 4.740661 5.504841 2.466573 0.000000 26 H 6.571673 6.559951 6.855515 4.628827 2.314657 27 H 7.984071 8.133286 7.926682 6.625554 4.620976 28 H 7.334327 7.201210 6.700463 6.205266 4.712674 29 H 8.169312 7.765218 7.576033 6.457994 4.553519 26 27 28 29 26 H 0.000000 27 H 2.478972 0.000000 28 H 3.111096 1.791031 0.000000 29 H 2.580451 1.756922 1.763672 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.617728 0.727824 0.190015 2 6 0 -3.595186 -0.324382 0.395034 3 6 0 -2.242604 -0.272732 0.082478 4 6 0 -1.433537 -1.440349 0.309772 5 6 0 -0.093209 -1.442445 0.006766 6 6 0 0.530530 -0.288255 -0.533914 7 6 0 -0.266629 0.868960 -0.778918 8 6 0 -1.604981 0.890233 -0.473667 9 1 0 -2.189901 1.784604 -0.660075 10 1 0 0.206517 1.746223 -1.208542 11 6 0 1.988153 -0.268731 -0.842973 12 6 0 2.916146 -0.023211 0.408848 13 6 0 4.360556 -0.358005 0.025070 14 1 0 5.025335 -0.189270 0.878423 15 1 0 4.467065 -1.402972 -0.284261 16 1 0 4.706931 0.278821 -0.797063 17 6 0 2.800750 1.411181 0.942315 18 1 0 3.455004 1.539181 1.811280 19 1 0 3.115161 2.139133 0.184536 20 1 0 1.786832 1.670804 1.260098 21 1 0 2.590290 -0.718095 1.197252 22 1 0 2.265127 -1.245709 -1.257119 23 1 0 2.213876 0.491819 -1.599133 24 1 0 0.501665 -2.333801 0.176415 25 1 0 -1.903315 -2.328520 0.724162 26 1 0 -3.949884 -1.253674 0.842055 27 1 0 -5.237158 0.851309 1.081379 28 1 0 -4.209824 1.693531 -0.119886 29 1 0 -5.297287 0.396095 -0.614480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5791614 0.3992905 0.3738574 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.7573928884 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020282 -0.001661 0.003339 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.266869549 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007989322 -0.002345582 -0.000099829 2 6 0.002854097 0.003613060 0.000574480 3 6 -0.001771801 -0.000008735 -0.001404314 4 6 -0.000484148 0.000316154 0.000889935 5 6 0.000385305 0.000823621 0.000808560 6 6 0.000388016 0.004188897 -0.006472087 7 6 -0.001555577 -0.000301507 0.002366229 8 6 0.000107396 -0.001109058 -0.001029068 9 1 0.000746893 0.000024656 0.000575309 10 1 -0.000163651 0.000136833 -0.000036752 11 6 0.000184488 -0.002991279 0.004390803 12 6 -0.002631588 0.000662975 -0.002974175 13 6 0.000356314 -0.000009955 0.000513999 14 1 0.000043529 -0.000099323 0.000280151 15 1 0.000162911 -0.000268217 0.000068080 16 1 0.000392009 -0.000004441 0.000045027 17 6 0.000859102 -0.000438520 0.000908499 18 1 0.000137228 0.000011546 -0.000181993 19 1 0.000252035 -0.000011808 -0.000006666 20 1 -0.001481880 -0.000595033 -0.001049626 21 1 0.000952149 0.000032745 -0.000000418 22 1 0.000502014 -0.000391402 -0.000125607 23 1 -0.000815821 0.000203158 -0.000213027 24 1 -0.000121583 -0.000323995 0.000572326 25 1 0.000307966 -0.000147130 0.000095814 26 1 0.000019221 -0.000891350 -0.001357208 27 1 -0.002893886 0.000360533 0.000462924 28 1 -0.002080162 0.000033383 0.001207479 29 1 -0.002639898 -0.000470225 0.001191156 ------------------------------------------------------------------- Cartesian Forces: Max 0.007989322 RMS 0.001690614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004269936 RMS 0.001057688 Search for a local minimum. Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.07D-03 DEPred=-7.85D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 2.6222D+00 3.5733D+00 Trust test= 1.36D+00 RLast= 1.19D+00 DXMaxT set to 2.62D+00 ITU= 1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00219 0.00234 0.00357 0.00414 Eigenvalues --- 0.01261 0.01372 0.01666 0.01693 0.01749 Eigenvalues --- 0.01765 0.01781 0.01812 0.02106 0.02261 Eigenvalues --- 0.02613 0.03532 0.04288 0.04510 0.04883 Eigenvalues --- 0.04983 0.05228 0.05346 0.05510 0.05557 Eigenvalues --- 0.06386 0.07185 0.08799 0.12970 0.14822 Eigenvalues --- 0.15630 0.15709 0.15826 0.15981 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16028 0.16057 Eigenvalues --- 0.16094 0.16107 0.16279 0.16653 0.17173 Eigenvalues --- 0.20205 0.21957 0.22847 0.23066 0.23626 Eigenvalues --- 0.24365 0.25714 0.27707 0.28244 0.28510 Eigenvalues --- 0.29177 0.33443 0.34372 0.34536 0.34568 Eigenvalues --- 0.34775 0.34801 0.34806 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34821 Eigenvalues --- 0.34831 0.34877 0.35261 0.36661 0.38392 Eigenvalues --- 0.40514 0.40783 0.41804 0.42022 0.45282 Eigenvalues --- 0.56310 RFO step: Lambda=-8.51650132D-04 EMin= 7.17928353D-04 Quartic linear search produced a step of 0.02776. Iteration 1 RMS(Cart)= 0.03237267 RMS(Int)= 0.00133871 Iteration 2 RMS(Cart)= 0.00138226 RMS(Int)= 0.00005275 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00005273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79958 -0.00363 -0.00011 -0.01025 -0.01035 2.78922 R2 2.06445 0.00278 0.00008 0.00757 0.00765 2.07210 R3 2.06579 -0.00170 -0.00019 -0.00551 -0.00570 2.06009 R4 2.08646 -0.00055 0.00013 -0.00095 -0.00082 2.08564 R5 2.62518 -0.00380 0.00019 -0.00317 -0.00298 2.62221 R6 2.06077 0.00008 0.00001 0.00026 0.00026 2.06104 R7 2.71857 -0.00011 -0.00003 -0.00061 -0.00063 2.71794 R8 2.71776 -0.00023 0.00003 -0.00024 -0.00020 2.71755 R9 2.59677 -0.00149 0.00008 -0.00054 -0.00045 2.59632 R10 2.05386 -0.00014 0.00001 -0.00018 -0.00017 2.05369 R11 2.68151 -0.00098 -0.00002 -0.00109 -0.00112 2.68039 R12 2.05031 0.00064 -0.00002 0.00110 0.00108 2.05139 R13 2.69552 -0.00245 0.00018 -0.00378 -0.00361 2.69190 R14 2.81599 0.00015 -0.00005 0.00426 0.00421 2.82020 R15 2.59438 -0.00093 0.00005 0.00042 0.00047 2.59484 R16 2.05106 -0.00005 0.00000 -0.00011 -0.00011 2.05095 R17 2.04996 -0.00045 -0.00002 -0.00135 -0.00137 2.04859 R18 2.98104 -0.00233 0.00018 -0.00747 -0.00729 2.97375 R19 2.07244 0.00042 0.00008 0.00426 0.00433 2.07677 R20 2.07110 -0.00048 -0.00004 -0.00239 -0.00243 2.06866 R21 2.89424 0.00137 -0.00008 0.00374 0.00366 2.89790 R22 2.90021 -0.00096 0.00006 -0.00084 -0.00078 2.89943 R23 2.07924 -0.00083 0.00001 -0.00275 -0.00274 2.07650 R24 2.06889 0.00018 -0.00001 0.00042 0.00041 2.06931 R25 2.06922 0.00028 -0.00001 0.00056 0.00054 2.06976 R26 2.07132 0.00033 0.00000 0.00097 0.00097 2.07229 R27 2.06969 -0.00016 0.00001 -0.00045 -0.00044 2.06925 R28 2.07268 0.00021 -0.00002 0.00025 0.00022 2.07290 R29 2.06700 0.00157 -0.00007 0.00306 0.00299 2.07000 A1 1.93770 -0.00179 -0.00024 -0.01754 -0.01787 1.91982 A2 1.99228 0.00112 0.00089 0.01396 0.01480 2.00707 A3 1.88837 -0.00061 -0.00070 -0.00411 -0.00502 1.88334 A4 1.92093 0.00006 0.00040 -0.00031 0.00013 1.92106 A5 1.85406 -0.00065 -0.00065 -0.01644 -0.01736 1.83670 A6 1.86347 0.00189 0.00022 0.02382 0.02389 1.88736 A7 2.23254 0.00298 0.00018 0.01199 0.01213 2.24466 A8 2.02358 -0.00230 -0.00021 -0.01167 -0.01192 2.01166 A9 2.02706 -0.00069 0.00003 -0.00038 -0.00039 2.02667 A10 2.07357 -0.00162 -0.00007 -0.00564 -0.00571 2.06785 A11 2.15166 0.00113 0.00014 0.00434 0.00448 2.15614 A12 2.05791 0.00049 -0.00007 0.00141 0.00129 2.05919 A13 2.11175 -0.00054 0.00010 -0.00076 -0.00070 2.11105 A14 2.07192 0.00056 -0.00002 0.00218 0.00217 2.07409 A15 2.09951 -0.00002 -0.00008 -0.00143 -0.00149 2.09801 A16 2.10775 -0.00040 0.00003 -0.00086 -0.00089 2.10686 A17 2.09620 0.00010 -0.00006 -0.00142 -0.00145 2.09475 A18 2.07923 0.00030 0.00003 0.00226 0.00232 2.08155 A19 2.07108 0.00128 -0.00013 0.00226 0.00190 2.07298 A20 2.11724 -0.00427 0.00045 -0.01027 -0.00991 2.10733 A21 2.09486 0.00299 -0.00032 0.00797 0.00754 2.10240 A22 2.11669 -0.00026 0.00009 0.00018 0.00016 2.11685 A23 2.07156 0.00029 -0.00006 0.00077 0.00072 2.07228 A24 2.09491 -0.00003 -0.00003 -0.00085 -0.00087 2.09404 A25 2.10094 -0.00056 0.00000 -0.00153 -0.00160 2.09934 A26 2.08758 0.00113 0.00002 0.00562 0.00567 2.09324 A27 2.09463 -0.00056 -0.00002 -0.00404 -0.00403 2.09060 A28 1.99641 -0.00366 0.00054 0.00229 0.00281 1.99922 A29 1.88987 0.00167 -0.00030 0.00053 0.00018 1.89006 A30 1.93226 0.00018 0.00008 -0.00698 -0.00691 1.92535 A31 1.86476 0.00122 -0.00015 0.01089 0.01072 1.87548 A32 1.89477 0.00122 -0.00014 -0.00337 -0.00351 1.89127 A33 1.88141 -0.00046 -0.00007 -0.00300 -0.00307 1.87833 A34 1.89856 0.00041 -0.00004 0.00028 0.00024 1.89880 A35 1.95742 -0.00123 -0.00002 -0.00178 -0.00179 1.95563 A36 1.87140 0.00031 0.00000 0.00263 0.00263 1.87403 A37 1.94155 0.00089 -0.00006 0.00198 0.00193 1.94347 A38 1.89737 -0.00046 0.00006 -0.00612 -0.00606 1.89131 A39 1.89539 0.00007 0.00006 0.00283 0.00289 1.89828 A40 1.92160 0.00019 0.00006 0.00363 0.00368 1.92528 A41 1.95103 0.00008 0.00000 -0.00043 -0.00043 1.95060 A42 1.93796 0.00026 0.00002 0.00273 0.00274 1.94070 A43 1.88411 -0.00018 0.00000 -0.00208 -0.00209 1.88202 A44 1.87885 -0.00016 -0.00004 -0.00114 -0.00119 1.87766 A45 1.88791 -0.00021 -0.00003 -0.00296 -0.00299 1.88492 A46 1.91782 0.00046 -0.00007 0.00311 0.00304 1.92086 A47 1.93757 0.00011 -0.00012 -0.00206 -0.00219 1.93538 A48 1.97417 -0.00159 0.00017 -0.00729 -0.00713 1.96704 A49 1.87481 -0.00011 0.00003 0.00090 0.00094 1.87575 A50 1.87076 0.00056 -0.00001 0.00305 0.00305 1.87381 A51 1.88484 0.00064 0.00000 0.00283 0.00281 1.88766 D1 -2.33770 -0.00057 0.01203 0.06724 0.07942 -2.25828 D2 0.80879 -0.00017 0.01230 0.08424 0.09665 0.90544 D3 -0.15426 -0.00108 0.01305 0.06342 0.07642 -0.07784 D4 2.99222 -0.00068 0.01332 0.08043 0.09366 3.08588 D5 1.91742 0.00157 0.01341 0.09924 0.11261 2.03003 D6 -1.21928 0.00197 0.01368 0.11624 0.12985 -1.08943 D7 -3.09078 -0.00041 0.00080 -0.01090 -0.01007 -3.10085 D8 0.03907 -0.00029 0.00090 0.00007 0.00099 0.04006 D9 0.04591 -0.00082 0.00053 -0.02796 -0.02746 0.01846 D10 -3.10742 -0.00069 0.00063 -0.01699 -0.01639 -3.12381 D11 3.13240 -0.00005 -0.00008 0.00019 0.00007 3.13247 D12 -0.00490 0.00009 -0.00001 0.00416 0.00415 -0.00075 D13 0.00192 -0.00017 -0.00018 -0.01022 -0.01039 -0.00848 D14 -3.13538 -0.00003 -0.00010 -0.00625 -0.00632 3.14148 D15 -3.12449 -0.00018 0.00022 -0.00652 -0.00635 -3.13083 D16 0.00739 0.00008 0.00000 -0.00064 -0.00064 0.00675 D17 0.00546 -0.00007 0.00031 0.00432 0.00462 0.01008 D18 3.13734 0.00019 0.00010 0.01020 0.01033 -3.13552 D19 0.00499 0.00001 -0.00007 -0.00747 -0.00751 -0.00252 D20 -3.13272 0.00002 -0.00009 -0.00332 -0.00336 -3.13609 D21 -3.14096 -0.00013 -0.00015 -0.01149 -0.01163 3.13059 D22 0.00451 -0.00012 -0.00017 -0.00735 -0.00749 -0.00298 D23 -0.01866 0.00035 0.00019 0.03037 0.03057 0.01191 D24 3.12126 -0.00017 -0.00020 -0.00072 -0.00078 3.12048 D25 3.11909 0.00034 0.00021 0.02626 0.02645 -3.13765 D26 -0.02418 -0.00018 -0.00018 -0.00483 -0.00490 -0.02908 D27 0.02624 -0.00060 -0.00005 -0.03644 -0.03653 -0.01029 D28 -3.12327 -0.00033 -0.00018 -0.02249 -0.02272 3.13720 D29 -3.11370 -0.00008 0.00034 -0.00574 -0.00525 -3.11895 D30 0.01997 0.00019 0.00021 0.00821 0.00856 0.02853 D31 -1.40067 -0.00014 -0.00132 0.02198 0.02065 -1.38002 D32 0.67627 0.00027 -0.00137 0.03757 0.03618 0.71245 D33 2.73525 0.00083 -0.00160 0.03024 0.02863 2.76388 D34 1.73922 -0.00067 -0.00172 -0.00954 -0.01123 1.72799 D35 -2.46702 -0.00025 -0.00177 0.00606 0.00429 -2.46273 D36 -0.40803 0.00030 -0.00200 -0.00128 -0.00326 -0.41129 D37 -0.01973 0.00047 -0.00020 0.01916 0.01896 -0.00077 D38 3.13161 0.00020 0.00001 0.01319 0.01321 -3.13837 D39 3.12988 0.00020 -0.00008 0.00501 0.00497 3.13486 D40 -0.00195 -0.00007 0.00014 -0.00096 -0.00078 -0.00274 D41 2.90707 0.00077 -0.00259 0.02130 0.01873 2.92580 D42 -1.22102 0.00136 -0.00270 0.02283 0.02014 -1.20087 D43 0.85810 0.00093 -0.00263 0.02694 0.02432 0.88243 D44 0.81603 0.00005 -0.00244 0.01166 0.00920 0.82523 D45 2.97113 0.00063 -0.00255 0.01319 0.01062 2.98174 D46 -1.23294 0.00020 -0.00249 0.01730 0.01480 -1.21814 D47 -1.20873 -0.00066 -0.00221 0.01118 0.00898 -1.19975 D48 0.94637 -0.00007 -0.00232 0.01270 0.01039 0.95676 D49 3.02549 -0.00050 -0.00225 0.01682 0.01457 3.04006 D50 3.13589 -0.00024 -0.00059 0.02112 0.02053 -3.12677 D51 -1.05324 -0.00028 -0.00056 0.02066 0.02009 -1.03315 D52 1.05682 -0.00033 -0.00059 0.01847 0.01788 1.07470 D53 0.97134 0.00044 -0.00051 0.02184 0.02133 0.99267 D54 3.06539 0.00040 -0.00047 0.02137 0.02090 3.08629 D55 -1.10773 0.00035 -0.00050 0.01919 0.01868 -1.08905 D56 -1.11491 0.00011 -0.00058 0.02105 0.02047 -1.09444 D57 0.97914 0.00006 -0.00055 0.02059 0.02004 0.99918 D58 3.08921 0.00002 -0.00058 0.01840 0.01782 3.10703 D59 3.13711 -0.00030 -0.00048 0.00251 0.00203 3.13914 D60 -1.07470 -0.00007 -0.00055 0.00432 0.00376 -1.07094 D61 1.04734 -0.00028 -0.00052 0.00127 0.00075 1.04810 D62 -1.01529 0.00000 -0.00058 0.00304 0.00246 -1.01284 D63 1.05609 0.00022 -0.00066 0.00485 0.00419 1.06028 D64 -3.10506 0.00001 -0.00063 0.00180 0.00118 -3.10388 D65 1.07213 0.00001 -0.00050 -0.00150 -0.00200 1.07013 D66 -3.13967 0.00024 -0.00058 0.00031 -0.00027 -3.13994 D67 -1.01763 0.00003 -0.00055 -0.00273 -0.00328 -1.02091 Item Value Threshold Converged? Maximum Force 0.004270 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.225743 0.001800 NO RMS Displacement 0.032363 0.001200 NO Predicted change in Energy=-4.645248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070185 0.462522 0.197075 2 6 0 0.206077 -0.289369 1.436792 3 6 0 1.357794 -0.289866 2.210752 4 6 0 1.411056 -1.152288 3.360541 5 6 0 2.530167 -1.201115 4.156061 6 6 0 3.664492 -0.402474 3.860534 7 6 0 3.617603 0.463798 2.730685 8 6 0 2.506761 0.526720 1.925970 9 1 0 2.498597 1.192519 1.070488 10 1 0 4.484382 1.077656 2.507571 11 6 0 4.870239 -0.435004 4.739355 12 6 0 4.741540 0.414754 6.057571 13 6 0 5.898749 0.050063 6.995388 14 1 0 5.824664 0.617512 7.928987 15 1 0 5.895307 -1.015364 7.249294 16 1 0 6.867816 0.286711 6.539919 17 6 0 4.708680 1.921629 5.770590 18 1 0 4.616281 2.480465 6.707707 19 1 0 5.635771 2.247225 5.282998 20 1 0 3.867149 2.212206 5.132405 21 1 0 3.798698 0.126735 6.542887 22 1 0 5.053135 -1.477379 5.035590 23 1 0 5.750721 -0.087385 4.189575 24 1 0 2.555878 -1.861371 5.017348 25 1 0 0.550376 -1.775356 3.588740 26 1 0 -0.598933 -0.943709 1.773430 27 1 0 -1.026428 0.991900 0.284777 28 1 0 0.714744 1.155733 -0.105870 29 1 0 -0.216645 -0.267849 -0.617300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475994 0.000000 3 C 2.580718 1.387612 0.000000 4 C 3.848273 2.428459 1.438271 0.000000 5 C 5.020268 3.691490 2.447256 1.373916 0.000000 6 C 5.302543 4.224684 2.838189 2.426971 1.418400 7 C 4.474255 3.725577 2.438252 2.806653 2.446661 8 C 3.103845 2.489668 1.438068 2.465285 2.821217 9 H 2.809696 2.754236 2.190684 3.453289 3.905284 10 H 5.144013 4.617274 3.425460 3.891728 3.424803 11 C 6.770942 5.716864 4.330377 3.792304 2.530434 12 C 7.582902 6.512896 5.171483 4.563082 3.334208 13 C 9.056233 7.963650 6.605192 5.898911 4.579800 14 H 9.723977 8.633629 7.312624 6.594151 5.328797 15 H 9.354413 8.165757 6.819258 5.937142 4.574577 16 H 9.402045 8.411453 7.030965 6.477298 5.168327 17 C 7.485360 6.629008 5.365779 5.111910 4.135717 18 H 8.271843 7.409752 6.206051 5.888454 4.941336 19 H 7.849186 7.121038 5.846077 5.753325 4.775543 20 H 6.551449 5.772251 4.592742 4.526778 3.793617 21 H 7.439781 6.257178 4.989886 4.179002 3.011527 22 H 7.309094 6.152778 4.800567 4.021966 2.686124 23 H 7.079929 6.193681 4.822297 4.544668 3.407856 24 H 5.960848 4.562141 3.432494 2.135047 1.085548 25 H 4.110546 2.637723 2.181159 1.086765 2.138031 26 H 2.177602 1.090654 2.108920 2.569530 3.941378 27 H 1.096509 2.118456 3.322170 4.472045 5.696096 28 H 1.090152 2.174136 2.805353 4.222300 5.197552 29 H 1.103675 2.097249 3.236854 4.388036 5.585780 6 7 8 9 10 6 C 0.000000 7 C 1.424495 0.000000 8 C 2.438499 1.373132 0.000000 9 H 3.418723 2.130601 1.084069 0.000000 10 H 2.166452 1.085315 2.133723 2.453924 0.000000 11 C 1.492384 2.532133 3.798167 4.661984 2.723579 12 C 2.579702 3.511953 4.698606 5.523288 3.620507 13 C 3.876081 4.854122 6.118151 6.926087 4.816314 14 H 4.717947 5.649521 6.859513 7.644106 5.603555 15 H 4.103153 5.271972 6.496001 7.388506 5.371720 16 H 4.232655 5.010540 6.353339 7.058699 4.750387 17 C 3.184352 3.543550 4.644923 5.244714 3.377852 18 H 4.162167 4.569575 5.579623 6.158054 4.430170 19 H 3.595866 3.710515 4.901069 5.357192 3.224373 20 H 2.914665 2.981185 3.869462 4.405889 2.925394 21 H 2.737351 3.831357 4.810926 5.724797 4.202164 22 H 2.112938 3.337890 4.491120 5.419968 3.639033 23 H 2.135392 2.642415 4.003036 4.684353 2.406256 24 H 2.166939 3.429650 3.906661 4.990714 4.319258 25 H 3.414146 3.893321 3.448449 4.352636 4.978455 26 H 4.777628 4.547151 3.439588 3.827831 5.519509 27 H 6.060944 5.275260 3.923434 3.617097 5.942827 28 H 5.182797 4.117208 2.781252 2.137125 4.587630 29 H 5.927255 5.142545 3.810054 3.514804 5.803005 11 12 13 14 15 11 C 0.000000 12 C 1.573641 0.000000 13 C 2.526422 1.533503 0.000000 14 H 3.491771 2.171742 1.095031 0.000000 15 H 2.772612 2.190118 1.095269 1.770101 0.000000 16 H 2.784460 2.184057 1.096607 1.768362 1.773242 17 C 2.577453 1.534311 2.533605 2.757684 3.495794 18 H 3.526877 2.169224 2.763031 2.534228 3.761655 19 H 2.841820 2.181184 2.798027 3.113342 3.818136 20 H 2.858040 2.202573 3.503279 3.767729 4.360258 21 H 2.171745 1.098834 2.149616 2.503332 2.489813 22 H 1.098978 2.172948 2.624681 3.654527 2.413130 23 H 1.094690 2.181742 2.813076 3.805988 3.200614 24 H 2.732777 3.322638 4.329089 5.030652 4.104765 25 H 4.667084 5.334563 6.598674 7.237518 6.522693 26 H 6.242382 6.979967 8.395017 9.032768 8.495021 27 H 7.526619 8.180935 9.689036 10.271882 10.022176 28 H 6.578357 7.399469 8.861393 9.537289 9.254746 29 H 7.389051 8.342868 9.769961 10.503347 9.989897 16 17 18 19 20 16 H 0.000000 17 C 2.815439 0.000000 18 H 3.148035 1.095000 0.000000 19 H 2.634653 1.096931 1.767359 0.000000 20 H 3.833097 1.095394 1.764862 1.775367 0.000000 21 H 3.073286 2.155494 2.497129 3.075489 2.518598 22 H 2.944162 3.494586 4.318721 3.778009 3.876722 23 H 2.629062 2.760724 3.771180 2.580541 3.118475 24 H 5.052256 4.417354 5.094518 5.141680 4.280969 25 H 7.271288 5.976593 6.661198 6.701710 5.411519 26 H 8.943472 7.235897 7.954277 7.833943 6.417819 27 H 10.096691 7.990619 8.678134 8.422763 6.995408 28 H 9.098462 7.146390 7.962521 7.378873 6.204298 29 H 10.085778 8.358096 9.195985 8.682735 7.475771 21 22 23 24 25 21 H 0.000000 22 H 2.533523 0.000000 23 H 3.065015 1.770438 0.000000 24 H 2.797220 2.526673 3.746899 0.000000 25 H 4.785032 4.738882 5.500348 2.463809 0.000000 26 H 6.575160 6.547699 6.847565 4.617135 2.303888 27 H 7.949483 8.101150 7.895697 6.585688 4.589138 28 H 7.401052 7.224232 6.734779 6.224150 4.718945 29 H 8.218696 7.822321 7.664729 6.478846 4.533395 26 27 28 29 26 H 0.000000 27 H 2.478995 0.000000 28 H 3.108885 1.791961 0.000000 29 H 2.513666 1.748273 1.776410 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.627781 0.705170 0.192352 2 6 0 -3.590345 -0.326960 0.384691 3 6 0 -2.239577 -0.265581 0.073044 4 6 0 -1.427665 -1.429025 0.309310 5 6 0 -0.086876 -1.427860 0.009429 6 6 0 0.530533 -0.277402 -0.544746 7 6 0 -0.262302 0.884086 -0.771778 8 6 0 -1.603137 0.901169 -0.476207 9 1 0 -2.184029 1.797484 -0.661651 10 1 0 0.211687 1.765373 -1.191987 11 6 0 1.992198 -0.266328 -0.845784 12 6 0 2.915932 -0.034266 0.406896 13 6 0 4.364817 -0.352256 0.017990 14 1 0 5.028436 -0.213151 0.877846 15 1 0 4.475116 -1.385887 -0.327055 16 1 0 4.715364 0.311151 -0.781732 17 6 0 2.786313 1.390156 0.962172 18 1 0 3.439342 1.514921 1.832236 19 1 0 3.090746 2.131231 0.212915 20 1 0 1.766109 1.627858 1.282440 21 1 0 2.601562 -0.746045 1.182769 22 1 0 2.262528 -1.239463 -1.279006 23 1 0 2.221073 0.502907 -1.590256 24 1 0 0.510629 -2.316163 0.189205 25 1 0 -1.894402 -2.318471 0.724160 26 1 0 -3.942417 -1.266852 0.811511 27 1 0 -5.184731 0.855384 1.124861 28 1 0 -4.262469 1.661125 -0.183320 29 1 0 -5.367200 0.313172 -0.527159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5987465 0.3990260 0.3743038 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.0793421821 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.53D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003939 0.000090 -0.000612 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.267406211 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002691989 -0.002490516 -0.000940667 2 6 0.002798638 0.000825319 0.000432454 3 6 -0.001540368 0.000452347 -0.000517424 4 6 0.000267556 -0.000306880 0.000834486 5 6 0.000100916 -0.000344525 0.000005518 6 6 -0.000918612 0.005366355 -0.001308638 7 6 -0.000391807 -0.001243133 0.000735334 8 6 -0.000020272 -0.000906691 -0.000136426 9 1 -0.000005147 0.000232113 -0.000124520 10 1 -0.000013666 0.000027278 -0.000108092 11 6 0.000760222 -0.004069095 0.001613310 12 6 -0.001246776 0.000175938 -0.001235652 13 6 0.000713090 -0.000153488 0.000189058 14 1 -0.000244913 0.000120194 -0.000062174 15 1 -0.000054733 -0.000144795 0.000030677 16 1 -0.000020265 0.000063501 -0.000095403 17 6 0.000039782 -0.000728819 0.000196483 18 1 0.000025357 0.000003111 -0.000134154 19 1 0.000029285 0.000196859 -0.000060574 20 1 -0.000486547 -0.000204494 -0.000335538 21 1 -0.000132855 0.000068743 0.000054760 22 1 -0.000044059 0.001117250 0.000028352 23 1 0.000311931 0.000238817 -0.000563640 24 1 0.000221115 -0.000203764 0.000110023 25 1 0.000024546 0.000163392 0.000049545 26 1 -0.000125787 -0.000141338 -0.000256363 27 1 -0.001246270 0.000682218 0.000220610 28 1 -0.000405963 0.000699510 0.000745161 29 1 -0.001086387 0.000504591 0.000633494 ------------------------------------------------------------------- Cartesian Forces: Max 0.005366355 RMS 0.001034143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003950414 RMS 0.000650160 Search for a local minimum. Step number 18 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -5.37D-04 DEPred=-4.65D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 4.4101D+00 8.3180D-01 Trust test= 1.16D+00 RLast= 2.77D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00218 0.00236 0.00363 0.00382 Eigenvalues --- 0.01276 0.01342 0.01667 0.01738 0.01757 Eigenvalues --- 0.01764 0.01784 0.01835 0.02129 0.02421 Eigenvalues --- 0.02587 0.03529 0.04073 0.04479 0.04876 Eigenvalues --- 0.05029 0.05260 0.05338 0.05496 0.05526 Eigenvalues --- 0.06013 0.06733 0.08875 0.13045 0.14818 Eigenvalues --- 0.15398 0.15707 0.15925 0.15980 0.15999 Eigenvalues --- 0.16000 0.16002 0.16010 0.16031 0.16040 Eigenvalues --- 0.16079 0.16105 0.16385 0.16665 0.17158 Eigenvalues --- 0.20919 0.21394 0.22119 0.22886 0.23599 Eigenvalues --- 0.24297 0.25722 0.26918 0.28137 0.28487 Eigenvalues --- 0.28727 0.33006 0.34274 0.34478 0.34565 Eigenvalues --- 0.34767 0.34802 0.34807 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34818 0.34822 Eigenvalues --- 0.34837 0.34877 0.35304 0.36650 0.38261 Eigenvalues --- 0.39982 0.40759 0.41357 0.41886 0.44300 Eigenvalues --- 0.51545 RFO step: Lambda=-4.20445886D-04 EMin= 8.55607618D-04 Quartic linear search produced a step of 0.30906. Iteration 1 RMS(Cart)= 0.04474100 RMS(Int)= 0.00053692 Iteration 2 RMS(Cart)= 0.00090830 RMS(Int)= 0.00002783 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78922 -0.00085 -0.00320 -0.00021 -0.00341 2.78581 R2 2.07210 0.00144 0.00236 0.00420 0.00657 2.07867 R3 2.06009 -0.00005 -0.00176 0.00044 -0.00132 2.05877 R4 2.08564 -0.00066 -0.00025 -0.00272 -0.00297 2.08267 R5 2.62221 -0.00264 -0.00092 -0.00454 -0.00546 2.61675 R6 2.06104 0.00010 0.00008 0.00037 0.00045 2.06149 R7 2.71794 0.00022 -0.00019 0.00041 0.00022 2.71816 R8 2.71755 -0.00068 -0.00006 -0.00275 -0.00281 2.71475 R9 2.59632 -0.00096 -0.00014 -0.00038 -0.00052 2.59581 R10 2.05369 -0.00010 -0.00005 -0.00023 -0.00028 2.05341 R11 2.68039 -0.00033 -0.00035 0.00114 0.00079 2.68118 R12 2.05139 0.00022 0.00033 -0.00005 0.00028 2.05167 R13 2.69190 -0.00160 -0.00112 -0.00505 -0.00617 2.68573 R14 2.82020 -0.00043 0.00130 0.00313 0.00443 2.82463 R15 2.59484 -0.00069 0.00014 0.00033 0.00047 2.59531 R16 2.05095 0.00003 -0.00003 0.00015 0.00012 2.05106 R17 2.04859 0.00024 -0.00042 0.00126 0.00083 2.04943 R18 2.97375 -0.00144 -0.00225 -0.00378 -0.00603 2.96772 R19 2.07677 -0.00106 0.00134 -0.00362 -0.00228 2.07448 R20 2.06866 0.00061 -0.00075 0.00153 0.00078 2.06945 R21 2.89790 0.00037 0.00113 0.00115 0.00228 2.90018 R22 2.89943 -0.00066 -0.00024 -0.00124 -0.00148 2.89794 R23 2.07650 0.00012 -0.00085 -0.00016 -0.00101 2.07549 R24 2.06931 0.00002 0.00013 0.00016 0.00028 2.06959 R25 2.06976 0.00015 0.00017 0.00032 0.00049 2.07024 R26 2.07229 0.00004 0.00030 -0.00001 0.00029 2.07258 R27 2.06925 -0.00011 -0.00014 -0.00054 -0.00068 2.06857 R28 2.07290 0.00011 0.00007 0.00030 0.00037 2.07327 R29 2.07000 0.00051 0.00093 0.00031 0.00124 2.07123 A1 1.91982 -0.00054 -0.00552 -0.00686 -0.01245 1.90737 A2 2.00707 -0.00011 0.00457 -0.00489 -0.00045 2.00663 A3 1.88334 0.00053 -0.00155 0.01122 0.00954 1.89289 A4 1.92106 -0.00020 0.00004 -0.00700 -0.00703 1.91403 A5 1.83670 -0.00045 -0.00537 -0.00364 -0.00907 1.82763 A6 1.88736 0.00078 0.00738 0.01210 0.01931 1.90667 A7 2.24466 0.00056 0.00375 -0.00064 0.00309 2.24775 A8 2.01166 -0.00051 -0.00368 -0.00080 -0.00450 2.00716 A9 2.02667 -0.00005 -0.00012 0.00166 0.00152 2.02819 A10 2.06785 0.00030 -0.00177 0.00319 0.00142 2.06928 A11 2.15614 -0.00077 0.00138 -0.00607 -0.00469 2.15145 A12 2.05919 0.00047 0.00040 0.00289 0.00326 2.06246 A13 2.11105 -0.00057 -0.00022 -0.00309 -0.00333 2.10772 A14 2.07409 0.00027 0.00067 0.00099 0.00166 2.07575 A15 2.09801 0.00029 -0.00046 0.00215 0.00169 2.09971 A16 2.10686 -0.00029 -0.00028 -0.00058 -0.00087 2.10599 A17 2.09475 0.00031 -0.00045 0.00122 0.00078 2.09553 A18 2.08155 -0.00003 0.00072 -0.00064 0.00009 2.08163 A19 2.07298 0.00087 0.00059 0.00283 0.00335 2.07633 A20 2.10733 -0.00241 -0.00306 -0.01093 -0.01403 2.09330 A21 2.10240 0.00155 0.00233 0.00850 0.01079 2.11319 A22 2.11685 -0.00029 0.00005 -0.00161 -0.00160 2.11525 A23 2.07228 0.00025 0.00022 0.00177 0.00200 2.07427 A24 2.09404 0.00004 -0.00027 -0.00016 -0.00043 2.09362 A25 2.09934 -0.00020 -0.00049 -0.00031 -0.00083 2.09851 A26 2.09324 0.00014 0.00175 -0.00027 0.00149 2.09473 A27 2.09060 0.00006 -0.00125 0.00059 -0.00065 2.08994 A28 1.99922 -0.00395 0.00087 -0.01586 -0.01502 1.98420 A29 1.89006 0.00178 0.00006 0.00739 0.00747 1.89753 A30 1.92535 0.00060 -0.00214 -0.00032 -0.00253 1.92282 A31 1.87548 0.00075 0.00331 0.00339 0.00672 1.88220 A32 1.89127 0.00142 -0.00108 0.00138 0.00022 1.89148 A33 1.87833 -0.00044 -0.00095 0.00533 0.00437 1.88270 A34 1.89880 0.00024 0.00007 0.00234 0.00241 1.90121 A35 1.95563 -0.00074 -0.00055 -0.00033 -0.00089 1.95474 A36 1.87403 0.00019 0.00081 -0.00082 -0.00001 1.87403 A37 1.94347 0.00054 0.00059 0.00085 0.00145 1.94492 A38 1.89131 -0.00010 -0.00187 0.00058 -0.00129 1.89002 A39 1.89828 -0.00013 0.00089 -0.00267 -0.00177 1.89651 A40 1.92528 -0.00038 0.00114 -0.00238 -0.00125 1.92403 A41 1.95060 0.00003 -0.00013 -0.00035 -0.00048 1.95011 A42 1.94070 -0.00008 0.00085 -0.00067 0.00018 1.94088 A43 1.88202 0.00016 -0.00064 0.00093 0.00028 1.88231 A44 1.87766 0.00020 -0.00037 0.00129 0.00092 1.87858 A45 1.88492 0.00009 -0.00093 0.00137 0.00044 1.88536 A46 1.92086 0.00015 0.00094 0.00111 0.00205 1.92292 A47 1.93538 0.00034 -0.00068 0.00255 0.00187 1.93724 A48 1.96704 -0.00060 -0.00220 -0.00453 -0.00673 1.96031 A49 1.87575 -0.00014 0.00029 -0.00030 -0.00002 1.87573 A50 1.87381 0.00017 0.00094 0.00051 0.00146 1.87526 A51 1.88766 0.00009 0.00087 0.00076 0.00163 1.88928 D1 -2.25828 0.00026 0.02454 -0.02421 0.00034 -2.25795 D2 0.90544 0.00005 0.02987 -0.03696 -0.00708 0.89835 D3 -0.07784 -0.00054 0.02362 -0.04304 -0.01945 -0.09729 D4 3.08588 -0.00074 0.02895 -0.05578 -0.02687 3.05901 D5 2.03003 0.00078 0.03480 -0.02247 0.01238 2.04241 D6 -1.08943 0.00057 0.04013 -0.03521 0.00496 -1.08448 D7 -3.10085 -0.00042 -0.00311 -0.02846 -0.03157 -3.13242 D8 0.04006 -0.00046 0.00031 -0.03381 -0.03350 0.00656 D9 0.01846 -0.00022 -0.00849 -0.01566 -0.02414 -0.00568 D10 -3.12381 -0.00026 -0.00507 -0.02100 -0.02607 3.13330 D11 3.13247 0.00002 0.00002 0.00331 0.00331 3.13579 D12 -0.00075 0.00000 0.00128 -0.00352 -0.00223 -0.00298 D13 -0.00848 0.00006 -0.00321 0.00835 0.00515 -0.00333 D14 3.14148 0.00003 -0.00195 0.00153 -0.00040 3.14108 D15 -3.13083 -0.00010 -0.00196 -0.00297 -0.00494 -3.13578 D16 0.00675 0.00003 -0.00020 -0.00025 -0.00046 0.00630 D17 0.01008 -0.00014 0.00143 -0.00828 -0.00686 0.00322 D18 -3.13552 -0.00001 0.00319 -0.00557 -0.00238 -3.13789 D19 -0.00252 0.00011 -0.00232 -0.00162 -0.00392 -0.00644 D20 -3.13609 0.00010 -0.00104 -0.00169 -0.00272 -3.13880 D21 3.13059 0.00014 -0.00359 0.00529 0.00170 3.13230 D22 -0.00298 0.00013 -0.00231 0.00522 0.00291 -0.00007 D23 0.01191 -0.00020 0.00945 -0.00524 0.00421 0.01612 D24 3.12048 0.00010 -0.00024 0.00881 0.00859 3.12907 D25 -3.13765 -0.00019 0.00817 -0.00516 0.00302 -3.13462 D26 -0.02908 0.00011 -0.00151 0.00890 0.00740 -0.02168 D27 -0.01029 0.00012 -0.01129 0.00527 -0.00602 -0.01631 D28 3.13720 0.00012 -0.00702 0.00550 -0.00153 3.13566 D29 -3.11895 -0.00010 -0.00162 -0.00836 -0.00997 -3.12892 D30 0.02853 -0.00010 0.00265 -0.00814 -0.00548 0.02305 D31 -1.38002 -0.00018 0.00638 -0.01798 -0.01156 -1.39159 D32 0.71245 -0.00050 0.01118 -0.01857 -0.00740 0.70505 D33 2.76388 0.00036 0.00885 -0.00796 0.00087 2.76475 D34 1.72799 0.00011 -0.00347 -0.00380 -0.00724 1.72075 D35 -2.46273 -0.00021 0.00133 -0.00439 -0.00308 -2.46581 D36 -0.41129 0.00065 -0.00101 0.00621 0.00519 -0.40611 D37 -0.00077 0.00005 0.00586 0.00159 0.00744 0.00667 D38 -3.13837 -0.00008 0.00408 -0.00111 0.00296 -3.13541 D39 3.13486 0.00005 0.00154 0.00137 0.00291 3.13776 D40 -0.00274 -0.00008 -0.00024 -0.00133 -0.00157 -0.00431 D41 2.92580 0.00057 0.00579 0.05634 0.06212 2.98792 D42 -1.20087 0.00092 0.00623 0.05887 0.06508 -1.13579 D43 0.88243 0.00045 0.00752 0.05488 0.06238 0.94481 D44 0.82523 0.00028 0.00284 0.05457 0.05742 0.88265 D45 2.98174 0.00063 0.00328 0.05709 0.06038 3.04212 D46 -1.21814 0.00017 0.00457 0.05310 0.05768 -1.16046 D47 -1.19975 -0.00032 0.00277 0.04585 0.04863 -1.15112 D48 0.95676 0.00003 0.00321 0.04837 0.05159 1.00835 D49 3.04006 -0.00044 0.00450 0.04438 0.04889 3.08895 D50 -3.12677 -0.00024 0.00634 0.00550 0.01184 -3.11492 D51 -1.03315 -0.00027 0.00621 0.00483 0.01105 -1.02210 D52 1.07470 -0.00020 0.00553 0.00587 0.01140 1.08611 D53 0.99267 0.00018 0.00659 0.00371 0.01030 1.00297 D54 3.08629 0.00014 0.00646 0.00304 0.00950 3.09579 D55 -1.08905 0.00022 0.00577 0.00408 0.00985 -1.07919 D56 -1.09444 0.00007 0.00633 0.00611 0.01243 -1.08201 D57 0.99918 0.00003 0.00619 0.00544 0.01164 1.01081 D58 3.10703 0.00011 0.00551 0.00648 0.01199 3.11902 D59 3.13914 -0.00023 0.00063 0.00512 0.00574 -3.13831 D60 -1.07094 -0.00009 0.00116 0.00704 0.00821 -1.06273 D61 1.04810 -0.00015 0.00023 0.00669 0.00693 1.05502 D62 -1.01284 -0.00006 0.00076 0.00852 0.00928 -1.00356 D63 1.06028 0.00008 0.00129 0.01045 0.01174 1.07202 D64 -3.10388 0.00002 0.00037 0.01009 0.01046 -3.09342 D65 1.07013 0.00007 -0.00062 0.00805 0.00743 1.07756 D66 -3.13994 0.00021 -0.00008 0.00998 0.00989 -3.13005 D67 -1.02091 0.00015 -0.00101 0.00962 0.00861 -1.01230 Item Value Threshold Converged? Maximum Force 0.003950 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.166820 0.001800 NO RMS Displacement 0.044833 0.001200 NO Predicted change in Energy=-2.508157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052163 0.496307 0.214484 2 6 0 0.226301 -0.277509 1.437962 3 6 0 1.372834 -0.289901 2.214344 4 6 0 1.412023 -1.146322 3.369316 5 6 0 2.528909 -1.199216 4.167226 6 6 0 3.672116 -0.415253 3.864696 7 6 0 3.638120 0.442969 2.732356 8 6 0 2.530593 0.509122 1.922924 9 1 0 2.532285 1.167999 1.061506 10 1 0 4.511688 1.045996 2.505908 11 6 0 4.872792 -0.473288 4.753075 12 6 0 4.737042 0.394756 6.054760 13 6 0 5.919255 0.087267 6.983822 14 1 0 5.831331 0.662171 7.911818 15 1 0 5.960900 -0.974756 7.249436 16 1 0 6.873124 0.357397 6.514733 17 6 0 4.646955 1.892803 5.739415 18 1 0 4.556737 2.468863 6.665836 19 1 0 5.549682 2.240557 5.221887 20 1 0 3.778872 2.135390 5.115791 21 1 0 3.812131 0.085743 6.560045 22 1 0 5.034778 -1.515080 5.058896 23 1 0 5.762403 -0.140934 4.207745 24 1 0 2.547135 -1.851636 5.034838 25 1 0 0.542885 -1.755735 3.601584 26 1 0 -0.581270 -0.936029 1.760811 27 1 0 -1.015795 1.015264 0.324312 28 1 0 0.720544 1.212622 -0.062513 29 1 0 -0.207726 -0.209948 -0.617159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474189 0.000000 3 C 2.578407 1.384724 0.000000 4 C 3.846432 2.427118 1.438386 0.000000 5 C 5.016065 3.687876 2.444813 1.373642 0.000000 6 C 5.293887 4.216829 2.833032 2.426496 1.418818 7 C 4.467742 3.719550 2.436587 2.808393 2.446625 8 C 3.096702 2.482688 1.436583 2.466525 2.820516 9 H 2.801426 2.747503 2.190624 3.455005 3.905024 10 H 5.136294 4.610500 3.423745 3.893540 3.425254 11 C 6.767134 5.711233 4.327643 3.787438 2.522692 12 C 7.553517 6.489495 5.151257 4.543378 3.313515 13 C 9.035989 7.956089 6.600009 5.907752 4.591590 14 H 9.689787 8.614532 7.296975 6.590543 5.328482 15 H 9.370780 8.194206 6.846278 5.981392 4.618329 16 H 9.363335 8.387906 7.011814 6.479078 5.177455 17 C 7.386256 6.538726 5.283010 5.031743 4.064293 18 H 8.170243 7.322971 6.128931 5.815998 4.879544 19 H 7.713440 6.999795 5.735381 5.658904 4.697810 20 H 6.433213 5.654137 4.482125 4.407015 3.685346 21 H 7.440933 6.263056 4.997639 4.178427 3.003891 22 H 7.306913 6.145258 4.796079 4.014351 2.678474 23 H 7.082471 6.191831 4.823293 4.543080 3.402512 24 H 5.958608 4.560884 3.431208 2.135395 1.085696 25 H 4.110745 2.639439 2.182182 1.086615 2.138681 26 H 2.173171 1.090895 2.107533 2.569967 3.941232 27 H 1.099984 2.110517 3.313793 4.454077 5.677749 28 H 1.089454 2.171679 2.804841 4.221399 5.194019 29 H 1.102101 2.101539 3.243759 4.403677 5.599836 6 7 8 9 10 6 C 0.000000 7 C 1.421229 0.000000 8 C 2.434752 1.373380 0.000000 9 H 3.415226 2.130793 1.084510 0.000000 10 H 2.164817 1.085376 2.133738 2.453409 0.000000 11 C 1.494727 2.539143 3.802733 4.668991 2.736491 12 C 2.566430 3.499760 4.685463 5.512843 3.615142 13 C 3.876998 4.837878 6.105217 6.907487 4.790838 14 H 4.711927 5.628947 6.839966 7.620127 5.577871 15 H 4.124081 5.273449 6.506968 7.391703 5.355812 16 H 4.226836 4.977846 6.321812 7.016954 4.703321 17 C 3.129218 3.487430 4.578118 5.184592 3.345287 18 H 4.116682 4.518890 5.517341 6.099112 4.396770 19 H 3.524280 3.617065 4.795406 5.250127 3.143398 20 H 2.842959 2.926578 3.794383 4.350522 2.921521 21 H 2.745089 3.848259 4.829543 5.748323 4.224630 22 H 2.119572 3.346251 4.494736 5.425911 3.653831 23 H 2.135939 2.651470 4.010932 4.695294 2.422672 24 H 2.167490 3.428831 3.906080 4.990569 4.318707 25 H 3.414411 3.894912 3.449415 4.354070 4.980120 26 H 4.773764 4.544094 3.434885 3.822327 5.515597 27 H 6.046255 5.271159 3.922832 3.627073 5.942505 28 H 5.175395 4.112895 2.777256 2.132561 4.582283 29 H 5.931470 5.141603 3.803614 3.496329 5.796879 11 12 13 14 15 11 C 0.000000 12 C 1.570449 0.000000 13 C 2.526962 1.534710 0.000000 14 H 3.490805 2.172014 1.095181 0.000000 15 H 2.768983 2.191037 1.095526 1.770613 0.000000 16 H 2.791918 2.185365 1.096760 1.769199 1.773859 17 C 2.573374 1.533526 2.535203 2.763428 3.497071 18 H 3.523464 2.169757 2.762168 2.537951 3.764410 19 H 2.836004 2.181981 2.806717 3.131510 3.823388 20 H 2.851916 2.197626 3.502227 3.768386 4.357373 21 H 2.168561 1.098300 2.149316 2.497344 2.493416 22 H 1.097769 2.174366 2.656154 3.676151 2.438876 23 H 1.095104 2.179402 2.789854 3.790763 3.160150 24 H 2.718071 3.298819 4.350755 5.038073 4.162590 25 H 4.660332 5.313533 6.613739 7.238235 6.578118 26 H 6.238154 6.963722 8.401417 9.028321 8.539701 27 H 7.516993 8.143598 9.659460 10.226341 10.029546 28 H 6.578247 7.363571 8.828582 9.487522 9.257999 29 H 7.397325 8.326518 9.767453 10.486861 10.025976 16 17 18 19 20 16 H 0.000000 17 C 2.813257 0.000000 18 H 3.137957 1.094642 0.000000 19 H 2.639932 1.097125 1.767216 0.000000 20 H 3.833106 1.096050 1.766046 1.777101 0.000000 21 H 3.073358 2.153098 2.498979 3.074569 2.507595 22 H 3.000858 3.496738 4.322336 3.794273 3.860890 23 H 2.608491 2.779626 3.782444 2.597158 3.152870 24 H 5.077804 4.350459 5.036404 5.079008 4.173740 25 H 7.281737 5.892838 6.583910 6.607855 5.282545 26 H 8.935363 7.153036 7.877289 7.723880 6.300820 27 H 10.049336 7.884171 8.566270 8.282093 6.870355 28 H 9.046867 7.038587 7.846349 7.232019 6.084381 29 H 10.065992 8.270159 9.105940 8.558457 7.366158 21 22 23 24 25 21 H 0.000000 22 H 2.512160 0.000000 23 H 3.064027 1.772618 0.000000 24 H 2.771265 2.510421 3.734774 0.000000 25 H 4.778232 4.728507 5.497125 2.465854 0.000000 26 H 6.586246 6.538552 6.845572 4.620012 2.307398 27 H 7.940859 8.088780 7.896950 6.565260 4.566008 28 H 7.395001 7.230615 6.744446 6.221664 4.718931 29 H 8.231582 7.836123 7.676386 6.498421 4.555290 26 27 28 29 26 H 0.000000 27 H 2.461684 0.000000 28 H 3.104180 1.789821 0.000000 29 H 2.514253 1.743700 1.786904 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.606619 0.716525 0.202016 2 6 0 -3.576965 -0.324442 0.373569 3 6 0 -2.228432 -0.270036 0.063793 4 6 0 -1.417731 -1.431325 0.315041 5 6 0 -0.076458 -1.429379 0.018603 6 6 0 0.537361 -0.283347 -0.549623 7 6 0 -0.253257 0.872913 -0.790201 8 6 0 -1.595635 0.889655 -0.500525 9 1 0 -2.177817 1.782874 -0.698988 10 1 0 0.219460 1.750433 -1.219780 11 6 0 2.001376 -0.293359 -0.850903 12 6 0 2.906178 -0.039356 0.407321 13 6 0 4.371437 -0.289698 0.025644 14 1 0 5.019816 -0.144700 0.896277 15 1 0 4.526217 -1.309992 -0.342078 16 1 0 4.702531 0.406159 -0.754768 17 6 0 2.709356 1.368918 0.981540 18 1 0 3.355092 1.514812 1.853309 19 1 0 2.975102 2.135325 0.242837 20 1 0 1.676950 1.546380 1.303982 21 1 0 2.618760 -0.773858 1.171624 22 1 0 2.269115 -1.274022 -1.265287 23 1 0 2.237007 0.465558 -1.604411 24 1 0 0.524280 -2.313129 0.210526 25 1 0 -1.883590 -2.315245 0.742117 26 1 0 -3.937991 -1.265852 0.790052 27 1 0 -5.155566 0.843696 1.146712 28 1 0 -4.232654 1.681810 -0.137521 29 1 0 -5.360368 0.347319 -0.512251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5985456 0.4021007 0.3778511 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.3914403458 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.53D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000437 0.001113 -0.001612 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.267649871 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682800 0.000009198 0.000298183 2 6 0.000171213 -0.000516873 -0.000271687 3 6 -0.000563755 -0.000023719 -0.000121980 4 6 0.000706222 -0.000047353 0.000868264 5 6 -0.000606180 -0.000163791 -0.000663720 6 6 -0.000224536 0.001030376 0.001602493 7 6 0.000322216 -0.000429719 -0.000686079 8 6 0.000530968 0.000503606 0.000758304 9 1 -0.000024086 -0.000149545 0.000044421 10 1 0.000074598 -0.000122346 -0.000089714 11 6 -0.000133557 -0.000948595 -0.000666881 12 6 0.000121400 0.000172908 0.000122987 13 6 0.000262282 -0.000240580 -0.000153380 14 1 -0.000167092 0.000032322 -0.000118818 15 1 -0.000016460 0.000019002 0.000023558 16 1 -0.000150487 0.000031741 -0.000041891 17 6 -0.000278906 -0.000486982 -0.000074280 18 1 0.000002647 0.000029171 0.000021877 19 1 -0.000057503 0.000186405 -0.000060083 20 1 0.000064734 0.000345540 0.000020944 21 1 -0.000478852 -0.000096918 0.000150764 22 1 -0.000033547 0.000685568 0.000001878 23 1 0.000380288 -0.000045027 -0.000302728 24 1 0.000274568 -0.000144334 -0.000050752 25 1 -0.000031109 0.000059402 -0.000114342 26 1 0.000020256 -0.000030189 0.000096368 27 1 0.000382998 0.000142040 0.000011803 28 1 0.000086523 0.000054258 -0.000520425 29 1 0.000047958 0.000144433 -0.000085084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602493 RMS 0.000381434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052799 RMS 0.000231178 Search for a local minimum. Step number 19 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -2.44D-04 DEPred=-2.51D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.4101D+00 5.9134D-01 Trust test= 9.71D-01 RLast= 1.97D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00079 0.00218 0.00233 0.00336 0.00390 Eigenvalues --- 0.01278 0.01365 0.01669 0.01737 0.01763 Eigenvalues --- 0.01783 0.01787 0.01843 0.02209 0.02440 Eigenvalues --- 0.02629 0.03514 0.04203 0.04504 0.04880 Eigenvalues --- 0.05012 0.05304 0.05347 0.05492 0.05535 Eigenvalues --- 0.06057 0.06870 0.08743 0.12914 0.14812 Eigenvalues --- 0.15677 0.15805 0.15917 0.15984 0.15992 Eigenvalues --- 0.16001 0.16006 0.16012 0.16032 0.16075 Eigenvalues --- 0.16086 0.16307 0.16378 0.16719 0.17290 Eigenvalues --- 0.20954 0.21324 0.22457 0.22911 0.23584 Eigenvalues --- 0.24000 0.25679 0.27113 0.28251 0.28512 Eigenvalues --- 0.28868 0.32638 0.34379 0.34483 0.34579 Eigenvalues --- 0.34763 0.34802 0.34808 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34814 0.34818 0.34828 Eigenvalues --- 0.34835 0.34911 0.35406 0.36600 0.38153 Eigenvalues --- 0.39540 0.40779 0.41159 0.41894 0.43851 Eigenvalues --- 0.51432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-2.08393350D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99211 0.00789 Iteration 1 RMS(Cart)= 0.04932735 RMS(Int)= 0.00401962 Iteration 2 RMS(Cart)= 0.00415716 RMS(Int)= 0.00002176 Iteration 3 RMS(Cart)= 0.00002033 RMS(Int)= 0.00001458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78581 0.00046 0.00003 -0.00247 -0.00245 2.78337 R2 2.07867 -0.00026 -0.00005 0.00422 0.00417 2.08284 R3 2.05877 0.00023 0.00001 -0.00232 -0.00231 2.05646 R4 2.08267 -0.00004 0.00002 -0.00058 -0.00056 2.08211 R5 2.61675 0.00024 0.00004 0.00076 0.00080 2.61755 R6 2.06149 0.00003 0.00000 0.00046 0.00045 2.06195 R7 2.71816 0.00031 0.00000 0.00045 0.00044 2.71860 R8 2.71475 0.00040 0.00002 -0.00025 -0.00022 2.71452 R9 2.59581 -0.00066 0.00000 -0.00093 -0.00093 2.59488 R10 2.05341 -0.00003 0.00000 -0.00008 -0.00008 2.05332 R11 2.68118 -0.00008 -0.00001 0.00071 0.00070 2.68188 R12 2.05167 0.00005 0.00000 -0.00042 -0.00042 2.05125 R13 2.68573 -0.00011 0.00005 -0.00174 -0.00169 2.68404 R14 2.82463 -0.00101 -0.00003 0.00003 -0.00001 2.82462 R15 2.59531 -0.00042 0.00000 0.00012 0.00012 2.59543 R16 2.05106 0.00001 0.00000 0.00005 0.00005 2.05111 R17 2.04943 -0.00013 -0.00001 -0.00030 -0.00030 2.04912 R18 2.96772 -0.00005 0.00005 -0.00049 -0.00045 2.96727 R19 2.07448 -0.00065 0.00002 -0.00222 -0.00220 2.07228 R20 2.06945 0.00045 -0.00001 0.00115 0.00114 2.07059 R21 2.90018 -0.00020 -0.00002 -0.00070 -0.00072 2.89946 R22 2.89794 0.00010 0.00001 0.00062 0.00064 2.89858 R23 2.07549 0.00050 0.00001 0.00091 0.00092 2.07640 R24 2.06959 -0.00007 0.00000 -0.00006 -0.00006 2.06953 R25 2.07024 -0.00001 0.00000 0.00002 0.00001 2.07026 R26 2.07258 -0.00010 0.00000 -0.00021 -0.00021 2.07236 R27 2.06857 0.00003 0.00001 -0.00009 -0.00008 2.06849 R28 2.07327 0.00004 0.00000 0.00011 0.00010 2.07337 R29 2.07123 0.00001 -0.00001 -0.00075 -0.00076 2.07047 A1 1.90737 0.00003 0.00010 -0.01054 -0.01046 1.89692 A2 2.00663 0.00044 0.00000 0.01163 0.01159 2.01822 A3 1.89289 0.00011 -0.00008 -0.00050 -0.00066 1.89223 A4 1.91403 -0.00025 0.00006 -0.00211 -0.00203 1.91200 A5 1.82763 0.00002 0.00007 -0.01151 -0.01150 1.81613 A6 1.90667 -0.00039 -0.00015 0.01094 0.01070 1.91737 A7 2.24775 0.00030 -0.00002 0.00655 0.00652 2.25427 A8 2.00716 -0.00006 0.00004 -0.00639 -0.00636 2.00080 A9 2.02819 -0.00025 -0.00001 -0.00006 -0.00008 2.02811 A10 2.06928 0.00008 -0.00001 -0.00018 -0.00019 2.06909 A11 2.15145 0.00018 0.00004 0.00070 0.00074 2.15219 A12 2.06246 -0.00026 -0.00003 -0.00053 -0.00056 2.06190 A13 2.10772 0.00005 0.00003 -0.00012 -0.00010 2.10762 A14 2.07575 -0.00016 -0.00001 -0.00059 -0.00060 2.07515 A15 2.09971 0.00011 -0.00001 0.00071 0.00070 2.10041 A16 2.10599 0.00004 0.00001 0.00027 0.00028 2.10626 A17 2.09553 0.00019 -0.00001 0.00034 0.00034 2.09586 A18 2.08163 -0.00023 0.00000 -0.00061 -0.00061 2.08103 A19 2.07633 0.00021 -0.00003 0.00013 0.00008 2.07641 A20 2.09330 0.00011 0.00011 -0.00022 -0.00013 2.09317 A21 2.11319 -0.00031 -0.00009 0.00041 0.00030 2.11350 A22 2.11525 -0.00020 0.00001 -0.00022 -0.00021 2.11504 A23 2.07427 0.00009 -0.00002 0.00039 0.00038 2.07465 A24 2.09362 0.00011 0.00000 -0.00016 -0.00016 2.09346 A25 2.09851 0.00017 0.00001 0.00060 0.00060 2.09911 A26 2.09473 -0.00014 -0.00001 0.00027 0.00026 2.09499 A27 2.08994 -0.00003 0.00001 -0.00086 -0.00086 2.08909 A28 1.98420 -0.00105 0.00012 -0.00315 -0.00303 1.98117 A29 1.89753 0.00050 -0.00006 0.00049 0.00042 1.89795 A30 1.92282 0.00019 0.00002 0.00088 0.00091 1.92372 A31 1.88220 -0.00004 -0.00005 -0.00170 -0.00176 1.88045 A32 1.89148 0.00060 0.00000 0.00159 0.00159 1.89308 A33 1.88270 -0.00017 -0.00003 0.00209 0.00206 1.88476 A34 1.90121 -0.00029 -0.00002 0.00018 0.00016 1.90137 A35 1.95474 0.00024 0.00001 0.00115 0.00116 1.95590 A36 1.87403 0.00000 0.00000 -0.00008 -0.00008 1.87394 A37 1.94492 0.00009 -0.00001 -0.00064 -0.00066 1.94426 A38 1.89002 0.00012 0.00001 0.00087 0.00088 1.89090 A39 1.89651 -0.00016 0.00001 -0.00146 -0.00144 1.89506 A40 1.92403 -0.00027 0.00001 -0.00173 -0.00173 1.92231 A41 1.95011 0.00009 0.00000 0.00020 0.00020 1.95031 A42 1.94088 -0.00012 0.00000 -0.00076 -0.00077 1.94011 A43 1.88231 0.00009 0.00000 0.00069 0.00069 1.88300 A44 1.87858 0.00016 -0.00001 0.00063 0.00062 1.87919 A45 1.88536 0.00007 0.00000 0.00109 0.00109 1.88645 A46 1.92292 -0.00012 -0.00002 -0.00064 -0.00066 1.92226 A47 1.93724 0.00019 -0.00001 0.00112 0.00111 1.93835 A48 1.96031 0.00046 0.00005 0.00137 0.00142 1.96173 A49 1.87573 -0.00009 0.00000 -0.00056 -0.00056 1.87517 A50 1.87526 -0.00019 -0.00001 -0.00081 -0.00082 1.87445 A51 1.88928 -0.00030 -0.00001 -0.00062 -0.00064 1.88865 D1 -2.25795 0.00026 0.00000 0.17671 0.17674 -2.08121 D2 0.89835 0.00012 0.00006 0.16733 0.16743 1.06578 D3 -0.09729 0.00028 0.00015 0.17405 0.17416 0.07687 D4 3.05901 0.00014 0.00021 0.16467 0.16485 -3.05933 D5 2.04241 0.00017 -0.00010 0.19599 0.19590 2.23831 D6 -1.08448 0.00002 -0.00004 0.18661 0.18659 -0.89789 D7 -3.13242 0.00002 0.00025 -0.00756 -0.00732 -3.13974 D8 0.00656 0.00000 0.00026 -0.00862 -0.00836 -0.00180 D9 -0.00568 0.00017 0.00019 0.00187 0.00207 -0.00361 D10 3.13330 0.00015 0.00021 0.00081 0.00103 3.13433 D11 3.13579 -0.00003 -0.00003 0.00073 0.00070 3.13649 D12 -0.00298 0.00004 0.00002 0.00125 0.00126 -0.00172 D13 -0.00333 -0.00002 -0.00004 0.00173 0.00169 -0.00164 D14 3.14108 0.00005 0.00000 0.00225 0.00225 -3.13985 D15 -3.13578 0.00007 0.00004 -0.00040 -0.00036 -3.13614 D16 0.00630 -0.00007 0.00000 -0.00306 -0.00306 0.00324 D17 0.00322 0.00006 0.00005 -0.00145 -0.00140 0.00182 D18 -3.13789 -0.00009 0.00002 -0.00411 -0.00410 3.14120 D19 -0.00644 0.00010 0.00003 0.00356 0.00359 -0.00284 D20 -3.13880 0.00012 0.00002 0.00318 0.00320 -3.13560 D21 3.13230 0.00003 -0.00001 0.00304 0.00303 3.13532 D22 -0.00007 0.00005 -0.00002 0.00265 0.00263 0.00256 D23 0.01612 -0.00022 -0.00003 -0.00901 -0.00905 0.00708 D24 3.12907 0.00000 -0.00007 0.00373 0.00366 3.13273 D25 -3.13462 -0.00024 -0.00002 -0.00863 -0.00865 3.13991 D26 -0.02168 -0.00002 -0.00006 0.00412 0.00406 -0.01762 D27 -0.01631 0.00026 0.00005 0.00934 0.00939 -0.00692 D28 3.13566 0.00021 0.00001 0.00792 0.00794 -3.13959 D29 -3.12892 0.00004 0.00008 -0.00354 -0.00346 -3.13238 D30 0.02305 -0.00002 0.00004 -0.00496 -0.00492 0.01813 D31 -1.39159 0.00017 0.00009 -0.01402 -0.01393 -1.40552 D32 0.70505 -0.00020 0.00006 -0.01787 -0.01781 0.68724 D33 2.76475 0.00000 -0.00001 -0.01453 -0.01454 2.75021 D34 1.72075 0.00040 0.00006 -0.00101 -0.00095 1.71979 D35 -2.46581 0.00003 0.00002 -0.00486 -0.00483 -2.47064 D36 -0.40611 0.00023 -0.00004 -0.00152 -0.00156 -0.40767 D37 0.00667 -0.00019 -0.00006 -0.00412 -0.00418 0.00248 D38 -3.13541 -0.00004 -0.00002 -0.00147 -0.00149 -3.13690 D39 3.13776 -0.00013 -0.00002 -0.00268 -0.00271 3.13506 D40 -0.00431 0.00002 0.00001 -0.00003 -0.00002 -0.00433 D41 2.98792 0.00002 -0.00049 0.01363 0.01314 3.00106 D42 -1.13579 0.00008 -0.00051 0.01372 0.01321 -1.12259 D43 0.94481 0.00002 -0.00049 0.01255 0.01206 0.95687 D44 0.88265 0.00008 -0.00045 0.01620 0.01574 0.89839 D45 3.04212 0.00014 -0.00048 0.01629 0.01581 3.05793 D46 -1.16046 0.00008 -0.00045 0.01512 0.01466 -1.14581 D47 -1.15112 -0.00002 -0.00038 0.01380 0.01342 -1.13770 D48 1.00835 0.00005 -0.00041 0.01389 0.01349 1.02184 D49 3.08895 -0.00001 -0.00039 0.01272 0.01234 3.10129 D50 -3.11492 0.00007 -0.00009 0.00109 0.00099 -3.11393 D51 -1.02210 0.00006 -0.00009 0.00093 0.00084 -1.02126 D52 1.08611 0.00012 -0.00009 0.00193 0.00184 1.08794 D53 1.00297 -0.00009 -0.00008 -0.00006 -0.00014 1.00282 D54 3.09579 -0.00010 -0.00007 -0.00022 -0.00030 3.09549 D55 -1.07919 -0.00004 -0.00008 0.00078 0.00070 -1.07849 D56 -1.08201 -0.00002 -0.00010 0.00157 0.00147 -1.08054 D57 1.01081 -0.00003 -0.00009 0.00140 0.00131 1.01212 D58 3.11902 0.00003 -0.00009 0.00240 0.00231 3.12133 D59 -3.13831 0.00009 -0.00005 0.00430 0.00426 -3.13405 D60 -1.06273 0.00003 -0.00006 0.00390 0.00384 -1.05889 D61 1.05502 0.00011 -0.00005 0.00486 0.00480 1.05983 D62 -1.00356 -0.00005 -0.00007 0.00490 0.00482 -0.99874 D63 1.07202 -0.00011 -0.00009 0.00450 0.00440 1.07642 D64 -3.09342 -0.00003 -0.00008 0.00545 0.00537 -3.08805 D65 1.07756 0.00005 -0.00006 0.00465 0.00459 1.08215 D66 -3.13005 -0.00001 -0.00008 0.00425 0.00417 -3.12588 D67 -1.01230 0.00007 -0.00007 0.00521 0.00514 -1.00716 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.354086 0.001800 NO RMS Displacement 0.049457 0.001200 NO Predicted change in Energy=-1.023349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049392 0.498166 0.211375 2 6 0 0.239458 -0.282371 1.426590 3 6 0 1.383699 -0.294341 2.207103 4 6 0 1.421986 -1.156775 3.357916 5 6 0 2.535551 -1.208921 4.159661 6 6 0 3.675338 -0.415092 3.868429 7 6 0 3.644960 0.443427 2.737335 8 6 0 2.540212 0.509244 1.923985 9 1 0 2.544771 1.169922 1.064161 10 1 0 4.518268 1.048419 2.515034 11 6 0 4.874249 -0.476522 4.758954 12 6 0 4.734278 0.393092 6.058856 13 6 0 5.921857 0.099288 6.984872 14 1 0 5.829039 0.675530 7.911521 15 1 0 5.975171 -0.961753 7.252339 16 1 0 6.871032 0.379380 6.512374 17 6 0 4.628690 1.890151 5.742001 18 1 0 4.540292 2.466135 6.668593 19 1 0 5.524241 2.246276 5.217626 20 1 0 3.754343 2.125688 5.125172 21 1 0 3.812916 0.077032 6.567311 22 1 0 5.030608 -1.516947 5.068165 23 1 0 5.766915 -0.147209 4.215557 24 1 0 2.554692 -1.867725 5.022135 25 1 0 0.554502 -1.771267 3.582658 26 1 0 -0.567555 -0.944349 1.744536 27 1 0 -0.923070 1.141775 0.404452 28 1 0 0.772530 1.103466 -0.165862 29 1 0 -0.395100 -0.194100 -0.572992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472894 0.000000 3 C 2.581617 1.385147 0.000000 4 C 3.847662 2.427546 1.438621 0.000000 5 C 5.018469 3.687847 2.444525 1.373150 0.000000 6 C 5.299216 4.217282 2.833054 2.426585 1.419188 7 C 4.475680 3.720522 2.436955 2.808448 2.446232 8 C 3.104707 2.483450 1.436464 2.466213 2.819638 9 H 2.812149 2.748632 2.190541 3.454776 3.903984 10 H 5.145205 4.611282 3.423937 3.893622 3.425134 11 C 6.772941 5.711710 4.327710 3.787317 2.522909 12 C 7.555632 6.489804 5.151209 4.546256 3.317799 13 C 9.038538 7.958004 6.601280 5.914503 4.600032 14 H 9.689152 8.614832 7.296718 6.596574 5.336167 15 H 9.380932 8.203616 6.854302 5.994669 4.632141 16 H 9.359966 8.383370 7.007145 6.480931 5.182118 17 C 7.376307 6.527480 5.272332 5.024995 4.060700 18 H 8.162951 7.316424 6.122843 5.814628 4.880550 19 H 7.693102 6.978176 5.715074 5.645155 4.689343 20 H 6.423599 5.642045 4.471200 4.397460 3.679305 21 H 7.449341 6.271027 5.005040 4.187963 3.013654 22 H 7.311326 6.143319 4.793786 4.009592 2.673120 23 H 7.090797 6.192688 4.823704 4.542376 3.401775 24 H 5.960042 4.560877 3.430914 2.134970 1.085473 25 H 4.108596 2.639071 2.181979 1.086572 2.138626 26 H 2.167931 1.091135 2.108049 2.570291 3.941078 27 H 1.102191 2.103432 3.260853 4.416511 5.620447 28 H 1.088234 2.177295 2.821056 4.236449 5.212056 29 H 1.101807 2.099710 3.301984 4.436281 5.658319 6 7 8 9 10 6 C 0.000000 7 C 1.420335 0.000000 8 C 2.433880 1.373440 0.000000 9 H 3.413849 2.130193 1.084349 0.000000 10 H 2.164271 1.085402 2.133718 2.452445 0.000000 11 C 1.494723 2.538582 3.802172 4.667841 2.736301 12 C 2.563686 3.495948 4.682369 5.508574 3.610372 13 C 3.876035 4.831589 6.100505 6.899694 4.780205 14 H 4.708979 5.621057 6.833347 7.610334 5.565900 15 H 4.127822 5.271591 6.508005 7.389535 5.348403 16 H 4.223042 4.966141 6.310798 7.001750 4.686346 17 C 3.119824 3.476889 4.565731 5.171425 3.336768 18 H 4.109809 4.510849 5.508272 6.088673 4.388902 19 H 3.510221 3.596360 4.771769 5.223701 3.122634 20 H 2.835702 2.922966 3.786107 4.343773 2.925219 21 H 2.746830 3.851125 4.833948 5.752152 4.226353 22 H 2.119011 3.346020 4.493705 5.425006 3.655416 23 H 2.137043 2.652674 4.011713 4.695566 2.424958 24 H 2.167263 3.427888 3.904962 4.989284 4.317995 25 H 3.414747 3.894916 3.448909 4.353687 4.980149 26 H 4.774220 4.544982 3.435601 3.823562 5.516374 27 H 5.963919 5.176575 3.834501 3.530145 5.837073 28 H 5.196904 4.137035 2.800939 2.158289 4.606602 29 H 6.028559 5.261824 3.917352 3.630932 5.934723 11 12 13 14 15 11 C 0.000000 12 C 1.570213 0.000000 13 C 2.526609 1.534330 0.000000 14 H 3.489632 2.170401 1.095148 0.000000 15 H 2.768474 2.190849 1.095532 1.771037 0.000000 16 H 2.791808 2.184395 1.096648 1.769482 1.774473 17 C 2.574456 1.533862 2.534600 2.760971 3.496783 18 H 3.523845 2.169543 2.758752 2.532193 3.761655 19 H 2.836635 2.183117 2.809058 3.133244 3.825551 20 H 2.856537 2.198620 3.501842 3.764448 4.357661 21 H 2.168642 1.098785 2.149997 2.495968 2.494732 22 H 1.096605 2.171987 2.660884 3.678196 2.443574 23 H 1.095709 2.180829 2.784577 3.786939 3.151015 24 H 2.717546 3.307065 4.365694 5.053519 4.182615 25 H 4.660499 5.318509 6.624389 7.248905 6.595871 26 H 6.238494 6.965023 8.406115 9.031730 8.552395 27 H 7.428962 8.033579 9.552053 10.107643 9.945054 28 H 6.601081 7.412637 8.868874 9.539158 9.293132 29 H 7.501697 8.404566 9.854508 10.558558 10.119558 16 17 18 19 20 16 H 0.000000 17 C 2.811405 0.000000 18 H 3.132299 1.094598 0.000000 19 H 2.641120 1.097180 1.766862 0.000000 20 H 3.832450 1.095646 1.765155 1.776408 0.000000 21 H 3.073517 2.152679 2.499429 3.075045 2.506031 22 H 3.011470 3.496271 4.320500 3.798401 3.860167 23 H 2.602256 2.788623 3.788344 2.606108 3.169212 24 H 5.089311 4.352162 5.043390 5.077543 4.170987 25 H 7.287459 5.887933 6.585218 6.596368 5.273006 26 H 8.934042 7.142485 7.871966 7.704052 6.287498 27 H 9.931564 7.737670 8.416752 8.121230 6.717996 28 H 9.072753 7.098710 7.922290 7.270950 6.158830 29 H 10.165036 8.334369 9.158357 8.632803 7.420806 21 22 23 24 25 21 H 0.000000 22 H 2.504193 0.000000 23 H 3.065802 1.773491 0.000000 24 H 2.784381 2.501065 3.732174 0.000000 25 H 4.789741 4.723022 5.496123 2.466203 0.000000 26 H 6.594763 6.535580 6.845939 4.619925 2.306838 27 H 7.845002 8.016564 7.806529 6.517278 4.557415 28 H 7.458762 7.238289 6.760540 6.238541 4.728957 29 H 8.292456 7.937940 7.804027 6.542762 4.545177 26 27 28 29 26 H 0.000000 27 H 2.504821 0.000000 28 H 3.104673 1.789353 0.000000 29 H 2.442038 1.737443 1.792427 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.607737 0.720724 0.202446 2 6 0 -3.576788 -0.318121 0.367863 3 6 0 -2.227327 -0.268192 0.059494 4 6 0 -1.419867 -1.430786 0.316429 5 6 0 -0.078525 -1.433093 0.022597 6 6 0 0.540486 -0.288907 -0.544641 7 6 0 -0.247486 0.865541 -0.797030 8 6 0 -1.590356 0.886702 -0.509643 9 1 0 -2.169908 1.779592 -0.716233 10 1 0 0.227208 1.739045 -1.232638 11 6 0 2.004143 -0.305797 -0.847327 12 6 0 2.906842 -0.038157 0.409285 13 6 0 4.373876 -0.277070 0.028627 14 1 0 5.019392 -0.122950 0.899778 15 1 0 4.537769 -1.297293 -0.335345 16 1 0 4.698409 0.419690 -0.753576 17 6 0 2.698749 1.370822 0.978679 18 1 0 3.347233 1.526040 1.846734 19 1 0 2.953685 2.137606 0.236484 20 1 0 1.667017 1.540681 1.305966 21 1 0 2.625194 -0.771379 1.177651 22 1 0 2.270204 -1.292137 -1.245936 23 1 0 2.241605 0.443123 -1.611073 24 1 0 0.519297 -2.318263 0.215816 25 1 0 -1.889400 -2.311862 0.745243 26 1 0 -3.940233 -1.256577 0.789507 27 1 0 -5.025287 0.964702 1.192876 28 1 0 -4.280700 1.634405 -0.289984 29 1 0 -5.457538 0.283585 -0.345938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5978547 0.4021663 0.3779338 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.4274042000 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003620 -0.000019 -0.000058 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.267627824 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002676418 -0.001977782 -0.000915998 2 6 0.000464802 -0.000639689 0.000484575 3 6 -0.000532384 -0.000255753 -0.000439081 4 6 0.000297443 0.000137791 0.000457473 5 6 -0.000267775 0.000338866 -0.000285737 6 6 0.000253104 -0.000637020 0.001016250 7 6 0.000025884 0.000360436 -0.000626830 8 6 0.000552222 0.000279299 0.000350040 9 1 -0.000184000 -0.000076308 -0.000178593 10 1 0.000020459 -0.000068441 -0.000038742 11 6 -0.000586173 -0.000017495 -0.000609001 12 6 -0.000115232 0.000532707 0.000059238 13 6 0.000086217 -0.000194420 -0.000064471 14 1 -0.000024257 -0.000051892 -0.000022374 15 1 0.000049313 0.000051618 0.000029212 16 1 -0.000051626 -0.000012652 0.000008798 17 6 0.000006122 -0.000431809 0.000111223 18 1 0.000020122 0.000045245 0.000069247 19 1 -0.000012960 0.000101700 -0.000031332 20 1 -0.000154931 0.000259966 -0.000136528 21 1 -0.000187935 -0.000129856 0.000009736 22 1 0.000265817 0.000031849 0.000006663 23 1 0.000017402 -0.000086222 -0.000069947 24 1 0.000198641 -0.000150135 0.000141962 25 1 0.000002749 -0.000031390 -0.000082997 26 1 0.000040824 0.000444228 0.000681063 27 1 0.000603097 0.000470281 0.000256383 28 1 0.000691056 0.000735855 0.000002761 29 1 0.001198418 0.000971022 -0.000182992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676418 RMS 0.000512905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380003 RMS 0.000298233 Search for a local minimum. Step number 20 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= 2.20D-05 DEPred=-1.02D-04 R=-2.15D-01 Trust test=-2.15D-01 RLast= 4.40D-01 DXMaxT set to 1.31D+00 ITU= -1 1 1 1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00190 0.00210 0.00229 0.00286 0.00396 Eigenvalues --- 0.01276 0.01336 0.01666 0.01731 0.01760 Eigenvalues --- 0.01778 0.01788 0.01846 0.02200 0.02385 Eigenvalues --- 0.02637 0.03506 0.04116 0.04486 0.04885 Eigenvalues --- 0.04981 0.05291 0.05348 0.05495 0.05545 Eigenvalues --- 0.05738 0.07620 0.08696 0.12754 0.14806 Eigenvalues --- 0.15701 0.15792 0.15880 0.15973 0.15991 Eigenvalues --- 0.16001 0.16006 0.16012 0.16051 0.16076 Eigenvalues --- 0.16132 0.16293 0.16522 0.16698 0.17264 Eigenvalues --- 0.20543 0.21550 0.22428 0.22914 0.23537 Eigenvalues --- 0.23755 0.25840 0.26998 0.28320 0.28510 Eigenvalues --- 0.29195 0.31951 0.34280 0.34564 0.34597 Eigenvalues --- 0.34769 0.34803 0.34808 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34814 0.34819 0.34831 Eigenvalues --- 0.34866 0.35087 0.35475 0.36300 0.37996 Eigenvalues --- 0.39184 0.40858 0.41013 0.41895 0.43480 Eigenvalues --- 0.50977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.55819103D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43656 0.64575 -0.08231 Iteration 1 RMS(Cart)= 0.02980063 RMS(Int)= 0.00091353 Iteration 2 RMS(Cart)= 0.00095006 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78337 0.00084 0.00110 0.00178 0.00288 2.78625 R2 2.08284 -0.00016 -0.00181 -0.00023 -0.00204 2.08080 R3 2.05646 0.00093 0.00119 0.00120 0.00239 2.05886 R4 2.08211 -0.00086 0.00007 -0.00124 -0.00117 2.08094 R5 2.61755 -0.00045 -0.00090 0.00026 -0.00064 2.61691 R6 2.06195 -0.00010 -0.00022 -0.00001 -0.00023 2.06171 R7 2.71860 0.00015 -0.00023 0.00043 0.00020 2.71880 R8 2.71452 0.00022 -0.00010 0.00053 0.00043 2.71495 R9 2.59488 -0.00025 0.00048 -0.00111 -0.00063 2.59425 R10 2.05332 0.00000 0.00002 -0.00005 -0.00003 2.05329 R11 2.68188 -0.00024 -0.00033 0.00012 -0.00021 2.68167 R12 2.05125 0.00021 0.00026 0.00003 0.00029 2.05154 R13 2.68404 0.00049 0.00044 -0.00021 0.00024 2.68428 R14 2.82462 -0.00093 0.00037 -0.00153 -0.00116 2.82346 R15 2.59543 -0.00037 -0.00003 -0.00055 -0.00058 2.59485 R16 2.05111 -0.00001 -0.00002 0.00003 0.00001 2.05112 R17 2.04912 0.00009 0.00024 -0.00017 0.00007 2.04919 R18 2.96727 0.00014 -0.00024 -0.00100 -0.00125 2.96603 R19 2.07228 0.00001 0.00105 -0.00059 0.00047 2.07275 R20 2.07059 0.00002 -0.00058 0.00043 -0.00015 2.07044 R21 2.89946 0.00006 0.00059 -0.00001 0.00058 2.90005 R22 2.89858 -0.00002 -0.00048 0.00031 -0.00017 2.89841 R23 2.07640 0.00020 -0.00060 0.00076 0.00016 2.07657 R24 2.06953 -0.00005 0.00006 -0.00012 -0.00006 2.06947 R25 2.07026 -0.00004 0.00003 -0.00003 0.00000 2.07025 R26 2.07236 -0.00005 0.00014 -0.00019 -0.00005 2.07231 R27 2.06849 0.00008 -0.00001 0.00010 0.00010 2.06859 R28 2.07337 0.00004 -0.00003 0.00012 0.00009 2.07346 R29 2.07047 0.00026 0.00053 0.00017 0.00070 2.07117 A1 1.89692 -0.00004 0.00487 -0.00110 0.00375 1.90066 A2 2.01822 -0.00079 -0.00657 -0.00134 -0.00791 2.01031 A3 1.89223 0.00138 0.00116 0.00548 0.00664 1.89887 A4 1.91200 -0.00026 0.00056 -0.00368 -0.00314 1.90886 A5 1.81613 0.00042 0.00573 0.00329 0.00900 1.82513 A6 1.91737 -0.00056 -0.00444 -0.00207 -0.00649 1.91088 A7 2.25427 -0.00101 -0.00342 -0.00044 -0.00385 2.25041 A8 2.00080 0.00093 0.00321 0.00136 0.00458 2.00538 A9 2.02811 0.00008 0.00017 -0.00090 -0.00073 2.02738 A10 2.06909 0.00045 0.00022 0.00062 0.00085 2.06993 A11 2.15219 -0.00050 -0.00080 -0.00020 -0.00101 2.15118 A12 2.06190 0.00005 0.00058 -0.00042 0.00017 2.06207 A13 2.10762 -0.00003 -0.00022 0.00001 -0.00020 2.10742 A14 2.07515 -0.00004 0.00048 -0.00063 -0.00016 2.07499 A15 2.10041 0.00007 -0.00026 0.00061 0.00035 2.10076 A16 2.10626 -0.00002 -0.00023 0.00007 -0.00016 2.10611 A17 2.09586 0.00018 -0.00012 0.00064 0.00051 2.09638 A18 2.08103 -0.00016 0.00035 -0.00072 -0.00037 2.08066 A19 2.07641 0.00019 0.00023 0.00048 0.00072 2.07713 A20 2.09317 0.00010 -0.00108 0.00058 -0.00049 2.09268 A21 2.11350 -0.00029 0.00072 -0.00102 -0.00029 2.11320 A22 2.11504 -0.00020 -0.00002 -0.00063 -0.00065 2.11439 A23 2.07465 0.00009 -0.00005 0.00032 0.00027 2.07492 A24 2.09346 0.00011 0.00006 0.00033 0.00038 2.09384 A25 2.09911 0.00002 -0.00041 0.00052 0.00011 2.09922 A26 2.09499 -0.00025 -0.00002 -0.00080 -0.00082 2.09417 A27 2.08909 0.00023 0.00043 0.00027 0.00070 2.08978 A28 1.98117 -0.00047 0.00047 -0.00153 -0.00106 1.98012 A29 1.89795 0.00030 0.00038 0.00068 0.00106 1.89902 A30 1.92372 0.00004 -0.00072 -0.00003 -0.00076 1.92296 A31 1.88045 -0.00005 0.00154 -0.00101 0.00053 1.88098 A32 1.89308 0.00034 -0.00088 0.00235 0.00146 1.89454 A33 1.88476 -0.00015 -0.00080 -0.00046 -0.00126 1.88350 A34 1.90137 -0.00028 0.00011 -0.00064 -0.00054 1.90084 A35 1.95590 0.00026 -0.00072 0.00082 0.00010 1.95600 A36 1.87394 -0.00005 0.00005 -0.00031 -0.00026 1.87368 A37 1.94426 0.00006 0.00049 0.00040 0.00089 1.94516 A38 1.89090 0.00008 -0.00060 0.00011 -0.00049 1.89041 A39 1.89506 -0.00008 0.00067 -0.00043 0.00024 1.89530 A40 1.92231 -0.00002 0.00087 -0.00078 0.00009 1.92240 A41 1.95031 0.00010 -0.00015 0.00039 0.00024 1.95055 A42 1.94011 -0.00003 0.00045 -0.00042 0.00003 1.94014 A43 1.88300 -0.00004 -0.00037 0.00009 -0.00027 1.88273 A44 1.87919 0.00003 -0.00027 0.00037 0.00010 1.87929 A45 1.88645 -0.00003 -0.00058 0.00038 -0.00019 1.88625 A46 1.92226 -0.00008 0.00054 -0.00044 0.00010 1.92236 A47 1.93835 0.00008 -0.00047 0.00082 0.00035 1.93870 A48 1.96173 0.00029 -0.00135 0.00181 0.00046 1.96219 A49 1.87517 -0.00005 0.00031 -0.00069 -0.00038 1.87479 A50 1.87445 -0.00010 0.00058 -0.00053 0.00005 1.87450 A51 1.88865 -0.00017 0.00049 -0.00114 -0.00065 1.88800 D1 -2.08121 0.00064 -0.09955 0.01273 -0.08683 -2.16804 D2 1.06578 0.00037 -0.09492 0.00772 -0.08720 0.97857 D3 0.07687 -0.00031 -0.09973 0.00600 -0.09371 -0.01684 D4 -3.05933 -0.00058 -0.09509 0.00099 -0.09409 3.12976 D5 2.23831 -0.00052 -0.10936 0.00667 -0.10270 2.13561 D6 -0.89789 -0.00080 -0.10472 0.00167 -0.10308 -1.00097 D7 -3.13974 -0.00017 0.00152 -0.00405 -0.00253 3.14092 D8 -0.00180 -0.00012 0.00195 -0.00248 -0.00053 -0.00232 D9 -0.00361 0.00012 -0.00316 0.00103 -0.00213 -0.00574 D10 3.13433 0.00017 -0.00273 0.00260 -0.00013 3.13420 D11 3.13649 0.00003 -0.00012 -0.00037 -0.00049 3.13600 D12 -0.00172 0.00008 -0.00090 0.00408 0.00319 0.00147 D13 -0.00164 -0.00002 -0.00053 -0.00186 -0.00239 -0.00402 D14 -3.13985 0.00003 -0.00130 0.00259 0.00129 -3.13856 D15 -3.13614 -0.00005 -0.00020 0.00047 0.00027 -3.13586 D16 0.00324 -0.00008 0.00168 -0.00445 -0.00277 0.00047 D17 0.00182 0.00000 0.00022 0.00204 0.00226 0.00408 D18 3.14120 -0.00003 0.00211 -0.00289 -0.00077 3.14042 D19 -0.00284 0.00005 -0.00235 0.00368 0.00133 -0.00152 D20 -3.13560 0.00004 -0.00203 0.00475 0.00273 -3.13288 D21 3.13532 -0.00001 -0.00156 -0.00084 -0.00240 3.13292 D22 0.00256 -0.00001 -0.00124 0.00024 -0.00101 0.00155 D23 0.00708 -0.00005 0.00545 -0.00554 -0.00009 0.00698 D24 3.13273 -0.00011 -0.00135 -0.00268 -0.00404 3.12869 D25 3.13991 -0.00004 0.00512 -0.00660 -0.00147 3.13844 D26 -0.01762 -0.00010 -0.00168 -0.00375 -0.00543 -0.02305 D27 -0.00692 0.00003 -0.00579 0.00577 -0.00002 -0.00694 D28 -3.13959 0.00004 -0.00460 0.00442 -0.00017 -3.13976 D29 -3.13238 0.00009 0.00113 0.00286 0.00398 -3.12840 D30 0.01813 0.00010 0.00232 0.00152 0.00383 0.02197 D31 -1.40552 0.00026 0.00690 0.02001 0.02691 -1.37860 D32 0.68724 0.00011 0.00943 0.01822 0.02765 0.71489 D33 2.75021 0.00012 0.00826 0.01806 0.02632 2.77653 D34 1.71979 0.00020 -0.00006 0.02294 0.02288 1.74268 D35 -2.47064 0.00005 0.00247 0.02116 0.02362 -2.44702 D36 -0.40767 0.00007 0.00131 0.02099 0.02229 -0.38537 D37 0.00248 -0.00001 0.00297 -0.00407 -0.00110 0.00138 D38 -3.13690 0.00003 0.00108 0.00084 0.00193 -3.13497 D39 3.13506 -0.00002 0.00177 -0.00271 -0.00095 3.13410 D40 -0.00433 0.00001 -0.00012 0.00220 0.00208 -0.00225 D41 3.00106 -0.00002 -0.00229 0.01061 0.00832 3.00938 D42 -1.12259 0.00004 -0.00208 0.01123 0.00914 -1.11344 D43 0.95687 0.00006 -0.00166 0.01099 0.00933 0.96619 D44 0.89839 -0.00007 -0.00414 0.01142 0.00728 0.90567 D45 3.05793 -0.00001 -0.00394 0.01203 0.00810 3.06603 D46 -1.14581 0.00001 -0.00351 0.01179 0.00828 -1.13752 D47 -1.13770 -0.00004 -0.00356 0.01126 0.00770 -1.13000 D48 1.02184 0.00002 -0.00335 0.01188 0.00852 1.03036 D49 3.10129 0.00004 -0.00293 0.01163 0.00871 3.11000 D50 -3.11393 0.00012 0.00041 0.00524 0.00566 -3.10827 D51 -1.02126 0.00012 0.00044 0.00509 0.00553 -1.01573 D52 1.08794 0.00013 -0.00010 0.00556 0.00546 1.09340 D53 1.00282 -0.00006 0.00093 0.00438 0.00531 1.00813 D54 3.09549 -0.00006 0.00095 0.00423 0.00518 3.10067 D55 -1.07849 -0.00005 0.00042 0.00469 0.00511 -1.07338 D56 -1.08054 -0.00004 0.00020 0.00459 0.00479 -1.07575 D57 1.01212 -0.00005 0.00022 0.00444 0.00466 1.01678 D58 3.12133 -0.00004 -0.00031 0.00490 0.00459 3.12592 D59 -3.13405 0.00009 -0.00192 0.00323 0.00131 -3.13274 D60 -1.05889 0.00003 -0.00149 0.00261 0.00113 -1.05777 D61 1.05983 0.00008 -0.00214 0.00301 0.00087 1.06070 D62 -0.99874 -0.00004 -0.00195 0.00328 0.00133 -0.99741 D63 1.07642 -0.00010 -0.00151 0.00266 0.00115 1.07757 D64 -3.08805 -0.00005 -0.00217 0.00305 0.00089 -3.08716 D65 1.08215 0.00005 -0.00197 0.00339 0.00142 1.08357 D66 -3.12588 -0.00001 -0.00154 0.00277 0.00124 -3.12464 D67 -1.00716 0.00004 -0.00219 0.00317 0.00098 -1.00618 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.180735 0.001800 NO RMS Displacement 0.029804 0.001200 NO Predicted change in Energy=-1.020967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044954 0.500467 0.212759 2 6 0 0.234405 -0.272683 1.436731 3 6 0 1.381159 -0.289424 2.212858 4 6 0 1.413603 -1.136384 3.375416 5 6 0 2.530106 -1.192065 4.172251 6 6 0 3.677969 -0.416219 3.865243 7 6 0 3.653409 0.428284 2.723350 8 6 0 2.545801 0.497198 1.914674 9 1 0 2.554175 1.145059 1.045134 10 1 0 4.533113 1.019493 2.489469 11 6 0 4.877771 -0.477468 4.753549 12 6 0 4.734252 0.384318 6.057476 13 6 0 5.930385 0.099770 6.975854 14 1 0 5.833196 0.666054 7.908137 15 1 0 6.000773 -0.962680 7.233605 16 1 0 6.873207 0.398059 6.501840 17 6 0 4.608398 1.881259 5.747979 18 1 0 4.519302 2.452218 6.677669 19 1 0 5.495956 2.250916 5.219300 20 1 0 3.727165 2.109346 5.137522 21 1 0 3.819665 0.054294 6.569464 22 1 0 5.040411 -1.518949 5.056780 23 1 0 5.767899 -0.141727 4.210085 24 1 0 2.546359 -1.840863 5.042529 25 1 0 0.540366 -1.738664 3.610615 26 1 0 -0.578804 -0.921185 1.766039 27 1 0 -0.960913 1.092087 0.365879 28 1 0 0.759766 1.158348 -0.113785 29 1 0 -0.299459 -0.199240 -0.598566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474418 0.000000 3 C 2.580333 1.384809 0.000000 4 C 3.848255 2.427959 1.438727 0.000000 5 C 5.017287 3.687624 2.444189 1.372816 0.000000 6 C 5.295386 4.216208 2.832277 2.426092 1.419078 7 C 4.470589 3.719722 2.436971 2.808933 2.446763 8 C 3.099764 2.482679 1.436690 2.466623 2.819664 9 H 2.804250 2.746757 2.190271 3.454866 3.904047 10 H 5.139211 4.610516 3.424119 3.894104 3.425606 11 C 6.768186 5.709997 4.326288 3.786011 2.521922 12 C 7.550829 6.483175 5.145702 4.531301 3.301109 13 C 9.033531 7.953917 6.597959 5.906991 4.592486 14 H 9.684983 8.608530 7.291761 6.582335 5.321640 15 H 9.379973 8.205537 6.855801 5.996492 4.633577 16 H 9.350078 8.377285 7.002185 6.475825 5.178610 17 C 7.361992 6.508314 5.255856 4.994191 4.030824 18 H 8.150879 7.297456 6.107298 5.781722 4.849209 19 H 7.670151 6.954157 5.694171 5.615987 4.663336 20 H 6.408640 5.618656 4.451011 4.358021 3.641979 21 H 7.452653 6.269446 5.004445 4.172384 2.993828 22 H 7.307771 6.144560 4.794763 4.015853 2.681581 23 H 7.083804 6.190976 4.822263 4.543776 3.404107 24 H 5.960152 4.561371 3.430991 2.135110 1.085628 25 H 4.111171 2.639788 2.181961 1.086555 2.138520 26 H 2.172273 1.091012 2.107184 2.570232 3.940628 27 H 1.101109 2.106682 3.287127 4.434154 5.647391 28 H 1.089501 2.174386 2.809882 4.227034 5.198908 29 H 1.101186 2.105430 3.276692 4.427793 5.634965 6 7 8 9 10 6 C 0.000000 7 C 1.420460 0.000000 8 C 2.433281 1.373135 0.000000 9 H 3.413725 2.130373 1.084386 0.000000 10 H 2.164554 1.085407 2.133680 2.453174 0.000000 11 C 1.494109 2.537943 3.800956 4.667336 2.736008 12 C 2.561733 3.505217 4.686669 5.518608 3.629680 13 C 3.874986 4.834907 6.101549 6.903974 4.788101 14 H 4.707580 5.629389 6.837915 7.621170 5.583646 15 H 4.127941 5.271365 6.508387 7.390451 5.346949 16 H 4.221875 4.964373 6.307009 6.999120 4.686293 17 C 3.112684 3.488771 4.567731 5.184455 3.371379 18 H 4.104328 4.525784 5.513886 6.107032 4.426501 19 H 3.500308 3.598157 4.764399 5.225003 3.145703 20 H 2.828355 2.942726 3.792281 4.365019 2.974814 21 H 2.748503 3.867828 4.846231 5.771434 4.252878 22 H 2.119438 3.340716 4.490073 5.419558 3.645837 23 H 2.135899 2.646953 4.007374 4.690495 2.415295 24 H 2.167061 3.428290 3.905126 4.989485 4.318211 25 H 3.414418 3.895373 3.449211 4.353501 4.980604 26 H 4.773025 4.544132 3.434685 3.821600 5.515548 27 H 6.003313 5.224009 3.879395 3.580508 5.890604 28 H 5.179560 4.117705 2.782389 2.136159 4.586323 29 H 5.982693 5.201353 3.859651 3.556982 5.863021 11 12 13 14 15 11 C 0.000000 12 C 1.569553 0.000000 13 C 2.525834 1.534640 0.000000 14 H 3.488826 2.170714 1.095114 0.000000 15 H 2.765365 2.191291 1.095532 1.770833 0.000000 16 H 2.793713 2.184668 1.096622 1.769496 1.774326 17 C 2.573917 1.533774 2.535553 2.764622 3.497682 18 H 3.523322 2.169575 2.759362 2.535892 3.763688 19 H 2.836046 2.183328 2.810985 3.139325 3.826155 20 H 2.857085 2.199150 3.503147 3.767594 4.358922 21 H 2.167927 1.098871 2.149968 2.494114 2.496508 22 H 1.096851 2.171991 2.663672 3.678720 2.443419 23 H 1.095628 2.181284 2.781043 3.785811 3.141634 24 H 2.716217 3.281527 4.353783 5.029874 4.183897 25 H 4.659398 5.299326 6.614905 7.229482 6.598807 26 H 6.236691 6.953368 8.399646 9.019891 8.554930 27 H 7.470300 8.082705 9.600336 10.160072 9.992637 28 H 6.582158 7.381065 8.838488 9.504382 9.270979 29 H 7.451594 8.365505 9.811840 10.522461 10.080608 16 17 18 19 20 16 H 0.000000 17 C 2.810258 0.000000 18 H 3.129114 1.094649 0.000000 19 H 2.640986 1.097227 1.766697 0.000000 20 H 3.832420 1.096017 1.765530 1.776331 0.000000 21 H 3.073576 2.152844 2.500248 3.075393 2.506441 22 H 3.020307 3.496542 4.320764 3.800765 3.859489 23 H 2.601003 2.793213 3.791638 2.610979 3.176801 24 H 5.085663 4.313219 4.999673 5.047180 4.124012 25 H 7.282145 5.849876 6.542342 6.562201 5.224395 26 H 8.927523 7.114535 7.841852 7.673979 6.252390 27 H 9.975225 7.785051 8.468849 8.160254 6.766200 28 H 9.039839 7.049457 7.869693 7.215747 6.106233 29 H 10.110374 8.288195 9.121090 8.569578 7.378752 21 22 23 24 25 21 H 0.000000 22 H 2.500705 0.000000 23 H 3.066057 1.772814 0.000000 24 H 2.746717 2.514781 3.736086 0.000000 25 H 4.766895 4.731814 5.498787 2.466745 0.000000 26 H 6.585664 6.539256 6.845549 4.620372 2.307222 27 H 7.900341 8.052201 7.847109 6.540200 4.560186 28 H 7.432881 7.226796 6.742955 6.226938 4.723554 29 H 8.271161 7.889156 7.742045 6.528060 4.559861 26 27 28 29 26 H 0.000000 27 H 2.481878 0.000000 28 H 3.106439 1.787514 0.000000 29 H 2.488091 1.742183 1.788859 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.604997 0.713269 0.207377 2 6 0 -3.572326 -0.326176 0.371861 3 6 0 -2.224383 -0.271040 0.059281 4 6 0 -1.409943 -1.428893 0.316181 5 6 0 -0.070069 -1.424827 0.017276 6 6 0 0.540755 -0.278244 -0.553708 7 6 0 -0.253432 0.872350 -0.804918 8 6 0 -1.595002 0.886963 -0.512548 9 1 0 -2.180927 1.775651 -0.719472 10 1 0 0.215505 1.747585 -1.243290 11 6 0 2.003754 -0.286771 -0.856896 12 6 0 2.904774 -0.047635 0.405830 13 6 0 4.373438 -0.264581 0.017142 14 1 0 5.018316 -0.135793 0.892826 15 1 0 4.543815 -1.270970 -0.380780 16 1 0 4.693367 0.459873 -0.741404 17 6 0 2.685404 1.342593 1.015422 18 1 0 3.334229 1.478921 1.886454 19 1 0 2.932155 2.132715 0.295194 20 1 0 1.652535 1.494575 1.349093 21 1 0 2.629813 -0.805138 1.152893 22 1 0 2.271621 -1.262932 -1.279317 23 1 0 2.239458 0.479699 -1.603468 24 1 0 0.533206 -2.307042 0.207918 25 1 0 -1.874171 -2.312355 0.745821 26 1 0 -3.929940 -1.266087 0.794929 27 1 0 -5.085077 0.896348 1.181259 28 1 0 -4.250618 1.657813 -0.204040 29 1 0 -5.411124 0.315092 -0.428411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5989452 0.4024243 0.3791651 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.6817254484 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006710 0.000135 -0.000684 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.267727499 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690867 -0.000013638 0.000215078 2 6 0.000047815 -0.000380402 -0.000174425 3 6 -0.000490990 0.000203866 -0.000128474 4 6 0.000273212 -0.000192310 0.000056418 5 6 -0.000163180 0.000070776 -0.000205933 6 6 0.000067601 -0.000292615 0.001064744 7 6 0.000102280 0.000140703 -0.000482285 8 6 0.000401707 0.000126979 0.000152270 9 1 -0.000079015 -0.000020987 -0.000003419 10 1 0.000012585 -0.000035124 0.000003322 11 6 -0.000202823 -0.000051804 -0.000829716 12 6 0.000015975 0.000378918 0.000299501 13 6 -0.000000271 -0.000056113 -0.000060920 14 1 -0.000006216 0.000003794 -0.000023467 15 1 -0.000004447 0.000040862 0.000011003 16 1 -0.000056873 -0.000010726 -0.000010115 17 6 -0.000032099 -0.000260683 0.000022256 18 1 0.000008148 0.000013979 0.000050232 19 1 -0.000025608 0.000057449 -0.000009551 20 1 0.000018656 0.000127177 -0.000009007 21 1 -0.000156540 -0.000058488 -0.000022092 22 1 0.000105784 0.000054048 0.000049540 23 1 0.000110680 -0.000085312 0.000006270 24 1 0.000107759 -0.000035167 0.000095682 25 1 -0.000050435 0.000039725 -0.000008421 26 1 -0.000007717 0.000121055 0.000150522 27 1 0.000268212 0.000023932 0.000047175 28 1 0.000140964 -0.000003148 -0.000211610 29 1 0.000285702 0.000093253 -0.000044577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064744 RMS 0.000222729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493928 RMS 0.000104410 Search for a local minimum. Step number 21 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -9.97D-05 DEPred=-1.02D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.2050D+00 7.2915D-01 Trust test= 9.76D-01 RLast= 2.43D-01 DXMaxT set to 1.31D+00 ITU= 1 -1 1 1 1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00196 0.00220 0.00237 0.00317 0.00400 Eigenvalues --- 0.01278 0.01360 0.01601 0.01712 0.01763 Eigenvalues --- 0.01770 0.01788 0.01891 0.02214 0.02312 Eigenvalues --- 0.02597 0.03492 0.04255 0.04514 0.04874 Eigenvalues --- 0.05022 0.05289 0.05343 0.05491 0.05541 Eigenvalues --- 0.06080 0.07021 0.08670 0.12670 0.14813 Eigenvalues --- 0.15469 0.15762 0.15835 0.15935 0.15999 Eigenvalues --- 0.16002 0.16004 0.16016 0.16041 0.16044 Eigenvalues --- 0.16082 0.16145 0.16412 0.16811 0.17182 Eigenvalues --- 0.20965 0.21550 0.22501 0.22913 0.23247 Eigenvalues --- 0.23703 0.25784 0.27279 0.28158 0.28526 Eigenvalues --- 0.28898 0.31881 0.34375 0.34503 0.34564 Eigenvalues --- 0.34607 0.34780 0.34804 0.34809 0.34811 Eigenvalues --- 0.34813 0.34813 0.34814 0.34816 0.34822 Eigenvalues --- 0.34832 0.34960 0.35004 0.36163 0.38043 Eigenvalues --- 0.39077 0.40720 0.41192 0.41902 0.42880 Eigenvalues --- 0.51170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-4.15512220D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32595 -0.11594 -0.30458 0.09457 Iteration 1 RMS(Cart)= 0.00867245 RMS(Int)= 0.00004386 Iteration 2 RMS(Cart)= 0.00005386 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78625 0.00005 0.00075 -0.00069 0.00006 2.78631 R2 2.08080 -0.00020 -0.00041 -0.00002 -0.00043 2.08036 R3 2.05886 0.00017 0.00042 0.00017 0.00059 2.05945 R4 2.08094 -0.00010 -0.00022 -0.00039 -0.00061 2.08033 R5 2.61691 -0.00003 0.00048 -0.00057 -0.00009 2.61682 R6 2.06171 -0.00002 -0.00002 -0.00004 -0.00006 2.06165 R7 2.71880 0.00017 0.00014 0.00038 0.00052 2.71932 R8 2.71495 0.00028 0.00036 0.00038 0.00074 2.71569 R9 2.59425 -0.00002 -0.00035 0.00017 -0.00019 2.59406 R10 2.05329 0.00002 0.00000 0.00006 0.00006 2.05335 R11 2.68167 -0.00006 0.00000 0.00002 0.00002 2.68169 R12 2.05154 0.00010 -0.00002 0.00022 0.00020 2.05174 R13 2.68428 0.00038 0.00031 0.00069 0.00100 2.68528 R14 2.82346 -0.00049 -0.00080 -0.00076 -0.00155 2.82190 R15 2.59485 -0.00008 -0.00021 -0.00005 -0.00026 2.59459 R16 2.05112 -0.00001 0.00000 -0.00003 -0.00003 2.05109 R17 2.04919 -0.00001 -0.00012 0.00010 -0.00002 2.04917 R18 2.96603 0.00034 0.00007 0.00134 0.00141 2.96744 R19 2.07275 -0.00002 -0.00009 0.00009 -0.00001 2.07274 R20 2.07044 0.00006 0.00012 -0.00002 0.00010 2.07053 R21 2.90005 -0.00010 -0.00018 0.00000 -0.00017 2.89988 R22 2.89841 -0.00008 0.00022 -0.00072 -0.00050 2.89791 R23 2.07657 0.00014 0.00034 0.00002 0.00036 2.07692 R24 2.06947 -0.00002 -0.00006 0.00001 -0.00005 2.06942 R25 2.07025 -0.00003 -0.00004 -0.00008 -0.00012 2.07013 R26 2.07231 -0.00005 -0.00009 -0.00008 -0.00017 2.07214 R27 2.06859 0.00005 0.00008 0.00012 0.00020 2.06878 R28 2.07346 0.00000 0.00002 0.00000 0.00001 2.07347 R29 2.07117 0.00001 -0.00005 0.00003 -0.00002 2.07115 A1 1.90066 0.00002 0.00020 -0.00032 -0.00011 1.90055 A2 2.01031 0.00003 -0.00010 -0.00048 -0.00057 2.00974 A3 1.89887 0.00008 0.00112 0.00045 0.00158 1.90045 A4 1.90886 -0.00004 -0.00078 -0.00012 -0.00090 1.90796 A5 1.82513 0.00015 0.00138 0.00131 0.00267 1.82781 A6 1.91088 -0.00022 -0.00169 -0.00065 -0.00233 1.90855 A7 2.25041 -0.00014 -0.00018 -0.00048 -0.00066 2.24975 A8 2.00538 0.00015 0.00058 0.00027 0.00085 2.00623 A9 2.02738 -0.00001 -0.00040 0.00023 -0.00018 2.02721 A10 2.06993 0.00004 0.00010 0.00007 0.00017 2.07010 A11 2.15118 0.00009 0.00027 0.00016 0.00043 2.15162 A12 2.06207 -0.00012 -0.00037 -0.00023 -0.00061 2.06146 A13 2.10742 0.00008 0.00023 0.00021 0.00043 2.10785 A14 2.07499 -0.00009 -0.00034 -0.00028 -0.00062 2.07437 A15 2.10076 0.00001 0.00010 0.00011 0.00020 2.10096 A16 2.10611 0.00002 0.00009 -0.00001 0.00008 2.10618 A17 2.09638 0.00010 0.00016 0.00050 0.00066 2.09704 A18 2.08066 -0.00012 -0.00026 -0.00047 -0.00073 2.07993 A19 2.07713 0.00000 -0.00006 -0.00008 -0.00015 2.07698 A20 2.09268 0.00023 0.00114 0.00028 0.00142 2.09410 A21 2.11320 -0.00023 -0.00105 -0.00020 -0.00125 2.11196 A22 2.11439 -0.00004 -0.00010 0.00003 -0.00007 2.11432 A23 2.07492 0.00000 -0.00002 -0.00011 -0.00014 2.07478 A24 2.09384 0.00004 0.00013 0.00010 0.00023 2.09407 A25 2.09922 0.00006 0.00024 0.00011 0.00035 2.09957 A26 2.09417 -0.00011 -0.00035 -0.00046 -0.00082 2.09335 A27 2.08978 0.00005 0.00011 0.00037 0.00047 2.09026 A28 1.98012 -0.00031 0.00044 -0.00192 -0.00148 1.97864 A29 1.89902 0.00015 -0.00027 0.00146 0.00118 1.90020 A30 1.92296 0.00014 0.00018 0.00108 0.00127 1.92423 A31 1.88098 -0.00004 -0.00083 -0.00061 -0.00144 1.87954 A32 1.89454 0.00017 0.00079 0.00036 0.00116 1.89571 A33 1.88350 -0.00009 -0.00039 -0.00036 -0.00075 1.88275 A34 1.90084 -0.00012 -0.00037 0.00007 -0.00030 1.90054 A35 1.95600 0.00019 0.00036 0.00056 0.00092 1.95692 A36 1.87368 -0.00006 -0.00010 -0.00078 -0.00088 1.87280 A37 1.94516 -0.00005 0.00002 -0.00015 -0.00014 1.94502 A38 1.89041 0.00008 0.00015 0.00049 0.00064 1.89105 A39 1.89530 -0.00005 -0.00006 -0.00021 -0.00027 1.89503 A40 1.92240 -0.00001 -0.00022 0.00020 -0.00002 1.92238 A41 1.95055 0.00003 0.00017 -0.00009 0.00007 1.95062 A42 1.94014 -0.00005 -0.00017 -0.00027 -0.00044 1.93970 A43 1.88273 0.00000 0.00003 0.00005 0.00008 1.88281 A44 1.87929 0.00003 0.00007 0.00008 0.00016 1.87945 A45 1.88625 0.00001 0.00012 0.00005 0.00017 1.88643 A46 1.92236 -0.00008 -0.00030 -0.00026 -0.00056 1.92180 A47 1.93870 0.00006 0.00017 0.00036 0.00053 1.93923 A48 1.96219 0.00018 0.00108 0.00010 0.00119 1.96337 A49 1.87479 -0.00002 -0.00024 -0.00013 -0.00036 1.87443 A50 1.87450 -0.00005 -0.00029 0.00006 -0.00023 1.87427 A51 1.88800 -0.00011 -0.00050 -0.00016 -0.00066 1.88734 D1 -2.16804 0.00016 0.00878 0.00561 0.01440 -2.15363 D2 0.97857 0.00005 0.00741 0.00182 0.00924 0.98781 D3 -0.01684 0.00014 0.00787 0.00485 0.01273 -0.00412 D4 3.12976 0.00003 0.00649 0.00106 0.00756 3.13732 D5 2.13561 -0.00007 0.00650 0.00400 0.01049 2.14610 D6 -1.00097 -0.00018 0.00512 0.00021 0.00532 -0.99565 D7 3.14092 0.00001 0.00063 -0.00104 -0.00041 3.14051 D8 -0.00232 -0.00001 0.00124 -0.00350 -0.00226 -0.00458 D9 -0.00574 0.00012 0.00202 0.00279 0.00481 -0.00093 D10 3.13420 0.00011 0.00264 0.00032 0.00296 3.13716 D11 3.13600 0.00005 -0.00033 0.00393 0.00361 3.13961 D12 0.00147 -0.00001 0.00151 -0.00175 -0.00023 0.00123 D13 -0.00402 0.00007 -0.00091 0.00627 0.00536 0.00134 D14 -3.13856 0.00001 0.00093 0.00059 0.00152 -3.13704 D15 -3.13586 -0.00003 0.00048 -0.00340 -0.00292 -3.13878 D16 0.00047 -0.00001 -0.00150 0.00148 -0.00002 0.00045 D17 0.00408 -0.00004 0.00109 -0.00586 -0.00476 -0.00068 D18 3.14042 -0.00002 -0.00089 -0.00098 -0.00186 3.13856 D19 -0.00152 -0.00002 0.00156 -0.00210 -0.00054 -0.00206 D20 -3.13288 -0.00004 0.00182 -0.00403 -0.00221 -3.13509 D21 3.13292 0.00005 -0.00031 0.00366 0.00335 3.13627 D22 0.00155 0.00002 -0.00005 0.00174 0.00169 0.00324 D23 0.00698 -0.00006 -0.00233 -0.00257 -0.00490 0.00209 D24 3.12869 -0.00004 -0.00136 -0.00218 -0.00353 3.12515 D25 3.13844 -0.00003 -0.00258 -0.00066 -0.00324 3.13519 D26 -0.02305 -0.00001 -0.00162 -0.00027 -0.00188 -0.02493 D27 -0.00694 0.00008 0.00254 0.00297 0.00551 -0.00143 D28 -3.13976 0.00004 0.00176 0.00082 0.00257 -3.13718 D29 -3.12840 0.00006 0.00151 0.00257 0.00409 -3.12430 D30 0.02197 0.00001 0.00073 0.00042 0.00116 0.02313 D31 -1.37860 0.00012 0.00694 0.00171 0.00865 -1.36996 D32 0.71489 -0.00003 0.00597 0.00073 0.00670 0.72159 D33 2.77653 0.00002 0.00544 0.00179 0.00724 2.78377 D34 1.74268 0.00014 0.00794 0.00211 0.01005 1.75273 D35 -2.44702 -0.00001 0.00698 0.00113 0.00810 -2.43891 D36 -0.38537 0.00004 0.00645 0.00219 0.00864 -0.37673 D37 0.00138 -0.00003 -0.00194 0.00132 -0.00062 0.00076 D38 -3.13497 -0.00005 0.00004 -0.00355 -0.00351 -3.13848 D39 3.13410 0.00001 -0.00115 0.00349 0.00234 3.13645 D40 -0.00225 -0.00001 0.00082 -0.00137 -0.00055 -0.00280 D41 3.00938 -0.00005 -0.00040 -0.00229 -0.00269 3.00670 D42 -1.11344 -0.00007 -0.00040 -0.00204 -0.00244 -1.11589 D43 0.96619 -0.00005 -0.00033 -0.00247 -0.00280 0.96339 D44 0.90567 -0.00001 0.00025 -0.00250 -0.00225 0.90341 D45 3.06603 -0.00003 0.00025 -0.00226 -0.00201 3.06402 D46 -1.13752 -0.00001 0.00032 -0.00269 -0.00237 -1.13989 D47 -1.13000 0.00003 0.00073 -0.00194 -0.00121 -1.13121 D48 1.03036 0.00002 0.00073 -0.00170 -0.00097 1.02940 D49 3.11000 0.00004 0.00081 -0.00213 -0.00132 3.10868 D50 -3.10827 0.00006 0.00093 -0.00338 -0.00245 -3.11071 D51 -1.01573 0.00007 0.00093 -0.00325 -0.00231 -1.01805 D52 1.09340 0.00007 0.00109 -0.00344 -0.00235 1.09105 D53 1.00813 -0.00007 0.00073 -0.00405 -0.00332 1.00482 D54 3.10067 -0.00006 0.00073 -0.00391 -0.00318 3.09748 D55 -1.07338 -0.00006 0.00088 -0.00410 -0.00322 -1.07660 D56 -1.07575 -0.00003 0.00069 -0.00400 -0.00331 -1.07906 D57 1.01678 -0.00002 0.00069 -0.00387 -0.00317 1.01361 D58 3.12592 -0.00002 0.00085 -0.00406 -0.00321 3.12271 D59 -3.13274 0.00004 0.00078 -0.00116 -0.00039 -3.13313 D60 -1.05777 0.00000 0.00040 -0.00126 -0.00086 -1.05863 D61 1.06070 0.00004 0.00064 -0.00114 -0.00050 1.06020 D62 -0.99741 -0.00002 0.00057 -0.00077 -0.00020 -0.99761 D63 1.07757 -0.00005 0.00019 -0.00087 -0.00068 1.07688 D64 -3.08716 -0.00002 0.00043 -0.00075 -0.00032 -3.08747 D65 1.08357 0.00002 0.00072 -0.00040 0.00032 1.08390 D66 -3.12464 -0.00001 0.00034 -0.00050 -0.00015 -3.12479 D67 -1.00618 0.00002 0.00058 -0.00037 0.00021 -1.00596 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.032819 0.001800 NO RMS Displacement 0.008667 0.001200 NO Predicted change in Energy=-7.453163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046127 0.503111 0.216825 2 6 0 0.233934 -0.270576 1.440337 3 6 0 1.383292 -0.290779 2.212428 4 6 0 1.416903 -1.136743 3.376018 5 6 0 2.534219 -1.192795 4.171516 6 6 0 3.682749 -0.418835 3.862193 7 6 0 3.659924 0.419927 2.715387 8 6 0 2.551199 0.489506 1.908531 9 1 0 2.559192 1.134949 1.037207 10 1 0 4.540972 1.007853 2.478378 11 6 0 4.882169 -0.475638 4.749926 12 6 0 4.731774 0.383431 6.055770 13 6 0 5.926626 0.101401 6.976436 14 1 0 5.826274 0.667265 7.908609 15 1 0 5.999026 -0.960884 7.234029 16 1 0 6.869395 0.402122 6.504065 17 6 0 4.600571 1.880465 5.750288 18 1 0 4.506488 2.447890 6.681772 19 1 0 5.488051 2.255982 5.225612 20 1 0 3.720505 2.107891 5.137920 21 1 0 3.816720 0.048262 6.563974 22 1 0 5.050243 -1.516271 5.053088 23 1 0 5.771572 -0.135433 4.207950 24 1 0 2.550816 -1.839162 5.043725 25 1 0 0.541930 -1.735200 3.614641 26 1 0 -0.582091 -0.912226 1.775937 27 1 0 -0.950778 1.109454 0.377733 28 1 0 0.765359 1.148389 -0.119028 29 1 0 -0.316424 -0.193738 -0.591410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474451 0.000000 3 C 2.579910 1.384759 0.000000 4 C 3.848387 2.428276 1.439001 0.000000 5 C 5.017357 3.687973 2.444645 1.372717 0.000000 6 C 5.295584 4.216835 2.832953 2.426070 1.419090 7 C 4.470408 3.720209 2.437442 2.809056 2.447120 8 C 3.099703 2.483273 1.437082 2.466744 2.819845 9 H 2.803558 2.746787 2.190111 3.454771 3.904217 10 H 5.139151 4.611127 3.424634 3.894208 3.425877 11 C 6.767205 5.709774 4.326107 3.785862 2.522250 12 C 7.545591 6.477694 5.141805 4.525524 3.296081 13 C 9.029258 7.949435 6.594805 5.902001 4.588131 14 H 9.678615 8.601882 7.287278 6.575818 5.316326 15 H 9.377010 8.202420 6.853504 5.992581 4.630082 16 H 9.346873 8.373960 6.999684 6.471665 5.174775 17 C 7.355822 6.501552 5.251822 4.987628 4.025824 18 H 8.142728 7.288170 6.101614 5.772619 4.842088 19 H 7.667309 6.951083 5.693357 5.613005 4.661578 20 H 6.401564 5.611186 4.446874 4.351842 3.638096 21 H 7.444111 6.260166 4.997247 4.162502 2.984776 22 H 7.310290 6.148216 4.797677 4.019672 2.685551 23 H 7.083956 6.192203 4.823197 4.545093 3.405847 24 H 5.960647 4.562106 3.431740 2.135508 1.085731 25 H 4.111083 2.639619 2.181844 1.086587 2.138581 26 H 2.172847 1.090981 2.107001 2.570340 3.940673 27 H 1.100880 2.106455 3.282475 4.431820 5.642548 28 H 1.089813 2.174280 2.808689 4.226308 5.197959 29 H 1.100864 2.106369 3.280238 4.431046 5.640013 6 7 8 9 10 6 C 0.000000 7 C 1.420988 0.000000 8 C 2.433575 1.373000 0.000000 9 H 3.414260 2.130529 1.084373 0.000000 10 H 2.164932 1.085393 2.133684 2.453687 0.000000 11 C 1.493286 2.536783 3.799796 4.666315 2.734427 12 C 2.560442 3.508326 4.686763 5.520042 3.636487 13 C 3.873518 4.836935 6.101459 6.905235 4.793143 14 H 4.706145 5.632389 6.838031 7.622908 5.590654 15 H 4.126528 5.272206 6.507847 7.390911 5.349585 16 H 4.219973 4.965390 6.306615 7.000101 4.689842 17 C 3.113531 3.496943 4.570973 5.190005 3.386798 18 H 4.104471 4.534480 5.517450 6.113664 4.443356 19 H 3.503237 3.607544 4.769546 5.232367 3.162606 20 H 2.830768 2.953229 3.796763 4.371626 2.992727 21 H 2.745132 3.869670 4.844522 5.771258 4.258809 22 H 2.119584 3.338667 4.489610 5.418635 3.641386 23 H 2.136128 2.644849 4.006080 4.689015 2.410995 24 H 2.166706 3.428521 3.905398 4.989748 4.318243 25 H 3.414505 3.895525 3.449245 4.353190 4.980740 26 H 4.773338 4.544435 3.435103 3.821558 5.515968 27 H 5.995557 5.215232 3.871888 3.571476 5.880676 28 H 5.178559 4.116196 2.781069 2.134220 4.584923 29 H 5.989878 5.207959 3.865202 3.561877 5.870410 11 12 13 14 15 11 C 0.000000 12 C 1.570302 0.000000 13 C 2.526107 1.534549 0.000000 14 H 3.489247 2.170601 1.095089 0.000000 15 H 2.766514 2.191211 1.095466 1.770811 0.000000 16 H 2.792228 2.184203 1.096532 1.769505 1.774310 17 C 2.575120 1.533507 2.535139 2.762708 3.497203 18 H 3.524228 2.169014 2.758555 2.533296 3.761967 19 H 2.838154 2.183475 2.810685 3.136382 3.826625 20 H 2.859131 2.199744 3.503300 3.766482 4.359210 21 H 2.168047 1.099061 2.150501 2.495900 2.495959 22 H 1.096847 2.171558 2.661612 3.677507 2.442365 23 H 1.095680 2.182851 2.782921 3.787109 3.144878 24 H 2.716748 3.274253 4.347097 5.021789 4.178392 25 H 4.659726 5.291739 6.608307 7.220408 6.593894 26 H 6.236454 6.944988 8.392618 9.009529 8.550102 27 H 7.460017 8.065891 9.584244 10.140910 9.979723 28 H 6.579688 7.378735 8.836315 9.501963 9.268643 29 H 7.458868 8.366745 9.815043 10.522566 10.085183 16 17 18 19 20 16 H 0.000000 17 C 2.810915 0.000000 18 H 3.130507 1.094753 0.000000 19 H 2.641846 1.097233 1.766549 0.000000 20 H 3.832950 1.096007 1.765459 1.775905 0.000000 21 H 3.073700 2.152551 2.499574 3.075482 2.506982 22 H 3.015772 3.496585 4.320052 3.801491 3.861341 23 H 2.601216 2.795334 3.793914 2.614361 3.178714 24 H 5.079968 4.305386 4.988654 5.042880 4.117800 25 H 7.276932 5.840084 6.528649 6.556590 5.214697 26 H 8.922295 7.103138 7.826317 7.667100 6.239902 27 H 9.959285 7.763780 8.444766 8.140944 6.743674 28 H 9.037783 7.049372 7.869919 7.217738 6.106475 29 H 10.116166 8.288322 9.117996 8.575010 7.376958 21 22 23 24 25 21 H 0.000000 22 H 2.500425 0.000000 23 H 3.066927 1.772368 0.000000 24 H 2.734235 2.520215 3.738245 0.000000 25 H 4.754319 4.737293 5.500947 2.467531 0.000000 26 H 6.572471 6.544294 6.847417 4.620904 2.306847 27 H 7.881925 8.047709 7.836471 6.536587 4.560461 28 H 7.428566 7.225747 6.740408 6.226342 4.722848 29 H 8.266859 7.900036 7.752480 6.533240 4.561112 26 27 28 29 26 H 0.000000 27 H 2.485577 0.000000 28 H 3.106871 1.787013 0.000000 29 H 2.488199 1.743545 1.787374 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.602897 0.712228 0.214721 2 6 0 -3.569772 -0.327224 0.376574 3 6 0 -2.223241 -0.271983 0.058201 4 6 0 -1.406804 -1.429101 0.313610 5 6 0 -0.067404 -1.423773 0.013059 6 6 0 0.541658 -0.276774 -0.559001 7 6 0 -0.255644 0.871225 -0.815160 8 6 0 -1.596585 0.884571 -0.520495 9 1 0 -2.184513 1.771790 -0.727979 10 1 0 0.211421 1.745915 -1.256573 11 6 0 2.004216 -0.280408 -0.860355 12 6 0 2.901832 -0.048050 0.406983 13 6 0 4.371455 -0.262990 0.021174 14 1 0 5.014127 -0.136590 0.898793 15 1 0 4.543366 -1.267920 -0.379585 16 1 0 4.692374 0.464193 -0.734205 17 6 0 2.681365 1.338185 1.024552 18 1 0 3.327925 1.468141 1.898368 19 1 0 2.930997 2.133102 0.310612 20 1 0 1.647862 1.489837 1.356371 21 1 0 2.623815 -0.810016 1.148636 22 1 0 2.276056 -1.253421 -1.287464 23 1 0 2.240450 0.490383 -1.602371 24 1 0 0.537951 -2.304541 0.204386 25 1 0 -1.869178 -2.311759 0.746965 26 1 0 -3.923987 -1.265006 0.807080 27 1 0 -5.068619 0.907318 1.192974 28 1 0 -4.251752 1.651891 -0.211217 29 1 0 -5.417374 0.311250 -0.407970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5924345 0.4026036 0.3796940 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.7112997204 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000817 0.000004 -0.000190 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.267736583 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086508 0.000099592 0.000003141 2 6 0.000054539 -0.000103726 0.000070137 3 6 -0.000016811 -0.000157891 -0.000171232 4 6 -0.000029367 0.000132438 0.000091619 5 6 0.000005491 0.000067820 -0.000020365 6 6 0.000066177 -0.000196417 0.000176554 7 6 -0.000060556 0.000084511 -0.000101067 8 6 0.000032115 0.000167996 0.000153049 9 1 0.000011870 -0.000041745 -0.000028690 10 1 0.000016148 -0.000034989 -0.000010131 11 6 -0.000027425 0.000033483 -0.000268012 12 6 -0.000037004 0.000129537 0.000166510 13 6 -0.000061025 -0.000026003 -0.000043057 14 1 0.000009561 0.000005443 -0.000002144 15 1 0.000007751 0.000003324 0.000009538 16 1 0.000006726 0.000005014 0.000005828 17 6 0.000022678 -0.000032125 -0.000010281 18 1 0.000002590 -0.000005981 -0.000001057 19 1 -0.000002010 0.000004313 -0.000004519 20 1 -0.000021811 0.000019521 -0.000024738 21 1 -0.000012848 -0.000028467 -0.000012003 22 1 0.000007434 -0.000022927 0.000013420 23 1 0.000007582 -0.000020766 0.000031811 24 1 0.000018728 -0.000023520 0.000023106 25 1 0.000016131 -0.000035438 -0.000017488 26 1 0.000001216 0.000023688 0.000032104 27 1 0.000031669 -0.000010344 -0.000013687 28 1 0.000011841 -0.000023500 -0.000031713 29 1 0.000025117 -0.000012840 -0.000016633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268012 RMS 0.000069174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157286 RMS 0.000030232 Search for a local minimum. Step number 22 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -9.08D-06 DEPred=-7.45D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 2.2050D+00 1.1584D-01 Trust test= 1.22D+00 RLast= 3.86D-02 DXMaxT set to 1.31D+00 ITU= 1 1 -1 1 1 1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00190 0.00219 0.00237 0.00316 0.00391 Eigenvalues --- 0.01302 0.01359 0.01566 0.01715 0.01765 Eigenvalues --- 0.01775 0.01792 0.02055 0.02272 0.02380 Eigenvalues --- 0.02516 0.03475 0.04165 0.04507 0.04826 Eigenvalues --- 0.05034 0.05278 0.05346 0.05491 0.05537 Eigenvalues --- 0.05985 0.06999 0.08599 0.12738 0.14816 Eigenvalues --- 0.15151 0.15748 0.15843 0.15938 0.15997 Eigenvalues --- 0.16001 0.16002 0.16019 0.16043 0.16068 Eigenvalues --- 0.16079 0.16153 0.16421 0.16784 0.17186 Eigenvalues --- 0.20894 0.21502 0.22350 0.22827 0.22995 Eigenvalues --- 0.23725 0.25911 0.26752 0.27879 0.28528 Eigenvalues --- 0.29031 0.31737 0.34369 0.34414 0.34584 Eigenvalues --- 0.34759 0.34780 0.34804 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34814 0.34822 0.34826 Eigenvalues --- 0.34836 0.34973 0.35196 0.36111 0.38011 Eigenvalues --- 0.38834 0.40496 0.41291 0.41900 0.42315 Eigenvalues --- 0.51162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.12950518D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93446 0.20325 -0.05245 -0.12105 0.03580 Iteration 1 RMS(Cart)= 0.00228657 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78631 0.00008 0.00031 -0.00006 0.00025 2.78656 R2 2.08036 -0.00003 -0.00013 0.00007 -0.00006 2.08030 R3 2.05945 0.00001 0.00014 -0.00006 0.00008 2.05953 R4 2.08033 0.00001 -0.00006 -0.00003 -0.00010 2.08023 R5 2.61682 -0.00005 0.00018 -0.00035 -0.00017 2.61664 R6 2.06165 -0.00001 -0.00001 -0.00001 -0.00002 2.06164 R7 2.71932 0.00001 0.00002 0.00006 0.00009 2.71940 R8 2.71569 0.00005 0.00009 0.00007 0.00016 2.71585 R9 2.59406 -0.00002 -0.00014 0.00008 -0.00006 2.59400 R10 2.05335 0.00000 -0.00001 0.00002 0.00001 2.05336 R11 2.68169 -0.00007 0.00000 -0.00009 -0.00009 2.68160 R12 2.05174 0.00003 -0.00002 0.00008 0.00006 2.05180 R13 2.68528 0.00009 0.00004 0.00024 0.00028 2.68556 R14 2.82190 -0.00016 -0.00022 -0.00029 -0.00051 2.82140 R15 2.59459 -0.00006 -0.00007 -0.00007 -0.00014 2.59446 R16 2.05109 0.00000 0.00000 -0.00001 -0.00001 2.05108 R17 2.04917 0.00000 -0.00004 0.00005 0.00001 2.04918 R18 2.96744 0.00011 -0.00009 0.00059 0.00050 2.96794 R19 2.07274 0.00003 -0.00004 0.00014 0.00010 2.07284 R20 2.07053 -0.00002 0.00004 -0.00009 -0.00005 2.07049 R21 2.89988 -0.00004 -0.00005 -0.00005 -0.00010 2.89978 R22 2.89791 -0.00002 0.00012 -0.00027 -0.00016 2.89775 R23 2.07692 0.00001 0.00011 -0.00007 0.00004 2.07696 R24 2.06942 0.00000 -0.00002 0.00002 -0.00001 2.06941 R25 2.07013 0.00000 -0.00001 0.00000 -0.00001 2.07012 R26 2.07214 0.00000 -0.00002 0.00002 -0.00001 2.07214 R27 2.06878 0.00000 0.00002 0.00000 0.00001 2.06880 R28 2.07347 0.00000 0.00001 -0.00001 0.00000 2.07347 R29 2.07115 0.00003 -0.00001 0.00008 0.00007 2.07122 A1 1.90055 0.00002 0.00008 -0.00004 0.00004 1.90059 A2 2.00974 0.00001 -0.00005 -0.00006 -0.00011 2.00963 A3 1.90045 -0.00001 0.00041 -0.00017 0.00025 1.90070 A4 1.90796 0.00000 -0.00029 0.00016 -0.00013 1.90783 A5 1.82781 0.00001 0.00041 -0.00001 0.00039 1.82820 A6 1.90855 -0.00003 -0.00052 0.00012 -0.00039 1.90816 A7 2.24975 0.00000 -0.00004 -0.00004 -0.00008 2.24967 A8 2.00623 0.00002 0.00019 -0.00003 0.00016 2.00639 A9 2.02721 -0.00002 -0.00015 0.00007 -0.00008 2.02712 A10 2.07010 -0.00003 0.00004 -0.00008 -0.00004 2.07006 A11 2.15162 0.00004 0.00006 0.00010 0.00016 2.15178 A12 2.06146 -0.00002 -0.00010 -0.00001 -0.00012 2.06134 A13 2.10785 0.00002 0.00005 0.00006 0.00012 2.10797 A14 2.07437 0.00000 -0.00009 0.00000 -0.00009 2.07427 A15 2.10096 -0.00002 0.00003 -0.00007 -0.00003 2.10093 A16 2.10618 0.00000 0.00003 -0.00004 -0.00001 2.10617 A17 2.09704 0.00002 0.00003 0.00010 0.00013 2.09717 A18 2.07993 -0.00001 -0.00006 -0.00007 -0.00012 2.07981 A19 2.07698 0.00001 0.00000 -0.00003 -0.00004 2.07694 A20 2.09410 0.00000 0.00033 -0.00015 0.00018 2.09428 A21 2.11196 0.00000 -0.00032 0.00016 -0.00016 2.11179 A22 2.11432 0.00000 -0.00004 0.00006 0.00002 2.11434 A23 2.07478 -0.00001 0.00001 -0.00011 -0.00010 2.07468 A24 2.09407 0.00001 0.00004 0.00004 0.00008 2.09415 A25 2.09957 -0.00001 0.00007 -0.00005 0.00003 2.09960 A26 2.09335 0.00000 -0.00009 -0.00005 -0.00014 2.09321 A27 2.09026 0.00001 0.00002 0.00010 0.00011 2.09037 A28 1.97864 -0.00013 0.00023 -0.00083 -0.00060 1.97804 A29 1.90020 0.00003 -0.00016 0.00024 0.00008 1.90028 A30 1.92423 0.00007 -0.00002 0.00069 0.00067 1.92490 A31 1.87954 0.00002 -0.00022 -0.00015 -0.00038 1.87917 A32 1.89571 0.00004 0.00025 0.00011 0.00037 1.89607 A33 1.88275 -0.00002 -0.00011 -0.00005 -0.00015 1.88260 A34 1.90054 -0.00002 -0.00013 0.00002 -0.00011 1.90043 A35 1.95692 -0.00001 0.00008 -0.00014 -0.00006 1.95686 A36 1.87280 0.00000 0.00001 -0.00023 -0.00022 1.87258 A37 1.94502 0.00003 0.00002 0.00011 0.00013 1.94515 A38 1.89105 0.00000 0.00001 0.00006 0.00008 1.89112 A39 1.89503 0.00001 -0.00001 0.00018 0.00017 1.89521 A40 1.92238 0.00001 -0.00009 0.00016 0.00007 1.92244 A41 1.95062 0.00001 0.00006 0.00001 0.00007 1.95069 A42 1.93970 0.00000 -0.00004 0.00000 -0.00004 1.93966 A43 1.88281 -0.00001 0.00001 -0.00002 -0.00001 1.88279 A44 1.87945 -0.00001 0.00002 -0.00010 -0.00008 1.87937 A45 1.88643 -0.00001 0.00004 -0.00005 -0.00002 1.88641 A46 1.92180 -0.00002 -0.00008 -0.00005 -0.00012 1.92168 A47 1.93923 0.00000 0.00004 0.00003 0.00007 1.93930 A48 1.96337 0.00002 0.00035 -0.00016 0.00019 1.96356 A49 1.87443 0.00000 -0.00007 0.00005 -0.00002 1.87441 A50 1.87427 0.00000 -0.00010 0.00011 0.00001 1.87428 A51 1.88734 -0.00001 -0.00016 0.00003 -0.00013 1.88721 D1 -2.15363 0.00001 0.00216 0.00110 0.00326 -2.15037 D2 0.98781 -0.00001 0.00191 0.00041 0.00233 0.99014 D3 -0.00412 0.00003 0.00181 0.00124 0.00305 -0.00107 D4 3.13732 0.00001 0.00156 0.00055 0.00212 3.13944 D5 2.14610 0.00000 0.00143 0.00122 0.00265 2.14875 D6 -0.99565 -0.00002 0.00119 0.00054 0.00172 -0.99393 D7 3.14051 -0.00002 0.00019 -0.00138 -0.00120 3.13931 D8 -0.00458 0.00002 0.00056 0.00072 0.00128 -0.00330 D9 -0.00093 0.00000 0.00043 -0.00069 -0.00026 -0.00118 D10 3.13716 0.00004 0.00081 0.00141 0.00222 3.13939 D11 3.13961 -0.00001 -0.00036 0.00064 0.00028 3.13988 D12 0.00123 0.00003 0.00064 0.00150 0.00214 0.00337 D13 0.00134 -0.00005 -0.00072 -0.00136 -0.00208 -0.00074 D14 -3.13704 0.00000 0.00028 -0.00050 -0.00021 -3.13725 D15 -3.13878 0.00001 0.00037 -0.00076 -0.00039 -3.13917 D16 0.00045 -0.00004 -0.00062 -0.00178 -0.00241 -0.00195 D17 -0.00068 0.00005 0.00075 0.00133 0.00208 0.00140 D18 3.13856 0.00000 -0.00025 0.00031 0.00006 3.13862 D19 -0.00206 0.00002 0.00067 0.00029 0.00096 -0.00111 D20 -3.13509 0.00003 0.00089 0.00049 0.00138 -3.13371 D21 3.13627 -0.00003 -0.00035 -0.00058 -0.00094 3.13533 D22 0.00324 -0.00002 -0.00013 -0.00039 -0.00051 0.00273 D23 0.00209 0.00002 -0.00061 0.00082 0.00021 0.00229 D24 3.12515 -0.00001 -0.00032 -0.00040 -0.00072 3.12443 D25 3.13519 0.00000 -0.00084 0.00062 -0.00021 3.13498 D26 -0.02493 -0.00002 -0.00054 -0.00060 -0.00114 -0.02607 D27 -0.00143 -0.00002 0.00065 -0.00084 -0.00019 -0.00163 D28 -3.13718 0.00000 0.00054 -0.00005 0.00049 -3.13669 D29 -3.12430 0.00001 0.00034 0.00040 0.00074 -3.12356 D30 0.02313 0.00003 0.00023 0.00119 0.00142 0.02456 D31 -1.36996 0.00004 0.00237 0.00138 0.00374 -1.36622 D32 0.72159 0.00000 0.00211 0.00082 0.00293 0.72452 D33 2.78377 0.00003 0.00188 0.00131 0.00319 2.78695 D34 1.75273 0.00002 0.00267 0.00012 0.00279 1.75552 D35 -2.43891 -0.00002 0.00242 -0.00043 0.00199 -2.43692 D36 -0.37673 0.00001 0.00218 0.00005 0.00224 -0.37449 D37 0.00076 -0.00002 -0.00073 -0.00025 -0.00098 -0.00022 D38 -3.13848 0.00003 0.00026 0.00077 0.00104 -3.13745 D39 3.13645 -0.00004 -0.00062 -0.00105 -0.00167 3.13477 D40 -0.00280 0.00001 0.00038 -0.00003 0.00034 -0.00245 D41 3.00670 -0.00003 0.00022 -0.00139 -0.00117 3.00553 D42 -1.11589 -0.00002 0.00022 -0.00134 -0.00112 -1.11701 D43 0.96339 -0.00002 0.00026 -0.00134 -0.00108 0.96231 D44 0.90341 0.00000 0.00044 -0.00107 -0.00063 0.90278 D45 3.06402 0.00001 0.00043 -0.00102 -0.00058 3.06343 D46 -1.13989 0.00001 0.00048 -0.00102 -0.00054 -1.14043 D47 -1.13121 0.00000 0.00054 -0.00099 -0.00044 -1.13165 D48 1.02940 0.00001 0.00054 -0.00094 -0.00040 1.02900 D49 3.10868 0.00001 0.00059 -0.00094 -0.00036 3.10832 D50 -3.11071 0.00000 0.00060 -0.00127 -0.00067 -3.11139 D51 -1.01805 0.00000 0.00059 -0.00119 -0.00060 -1.01864 D52 1.09105 0.00000 0.00065 -0.00125 -0.00060 1.09046 D53 1.00482 0.00001 0.00057 -0.00117 -0.00061 1.00421 D54 3.09748 0.00001 0.00056 -0.00109 -0.00053 3.09695 D55 -1.07660 0.00001 0.00062 -0.00115 -0.00053 -1.07713 D56 -1.07906 -0.00002 0.00056 -0.00150 -0.00095 -1.08001 D57 1.01361 -0.00001 0.00054 -0.00142 -0.00087 1.01273 D58 3.12271 -0.00001 0.00061 -0.00148 -0.00087 3.12183 D59 -3.13313 0.00000 0.00036 -0.00046 -0.00010 -3.13323 D60 -1.05863 0.00000 0.00024 -0.00041 -0.00016 -1.05880 D61 1.06020 0.00000 0.00031 -0.00046 -0.00015 1.06005 D62 -0.99761 -0.00001 0.00028 -0.00046 -0.00019 -0.99780 D63 1.07688 -0.00001 0.00016 -0.00041 -0.00025 1.07663 D64 -3.08747 -0.00001 0.00023 -0.00046 -0.00024 -3.08771 D65 1.08390 0.00001 0.00030 -0.00020 0.00010 1.08399 D66 -3.12479 0.00001 0.00018 -0.00015 0.00003 -3.12476 D67 -1.00596 0.00001 0.00025 -0.00020 0.00005 -1.00592 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008231 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-9.899987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046417 0.502505 0.217071 2 6 0 0.233983 -0.270467 1.441115 3 6 0 1.383973 -0.291054 2.212093 4 6 0 1.417295 -1.134913 3.377274 5 6 0 2.535044 -1.191149 4.172096 6 6 0 3.684037 -0.418584 3.861223 7 6 0 3.661088 0.419255 2.713561 8 6 0 2.551945 0.488985 1.907417 9 1 0 2.560103 1.132880 1.034945 10 1 0 4.542708 1.005749 2.475161 11 6 0 4.883555 -0.474644 4.748420 12 6 0 4.731258 0.382895 6.055367 13 6 0 5.925591 0.100732 6.976577 14 1 0 5.824452 0.665856 7.909110 15 1 0 5.998387 -0.961699 7.233438 16 1 0 6.868506 0.402280 6.505032 17 6 0 4.598940 1.880068 5.751463 18 1 0 4.503466 2.446244 6.683574 19 1 0 5.486553 2.257089 5.228095 20 1 0 3.719280 2.107562 5.138475 21 1 0 3.816058 0.046091 6.562274 22 1 0 5.052927 -1.515316 5.050915 23 1 0 5.772773 -0.132992 4.207104 24 1 0 2.551886 -1.836890 5.044806 25 1 0 0.542256 -1.732996 3.616625 26 1 0 -0.582600 -0.910384 1.778634 27 1 0 -0.948377 1.112421 0.379367 28 1 0 0.766592 1.144433 -0.121647 29 1 0 -0.320780 -0.194339 -0.589725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474583 0.000000 3 C 2.579896 1.384668 0.000000 4 C 3.848438 2.428210 1.439047 0.000000 5 C 5.017433 3.687925 2.444739 1.372686 0.000000 6 C 5.295710 4.216839 2.833053 2.425996 1.419044 7 C 4.470457 3.720199 2.437470 2.809014 2.447183 8 C 3.099829 2.483375 1.437166 2.466770 2.819913 9 H 2.803612 2.746851 2.190102 3.454765 3.904287 10 H 5.139290 4.611192 3.424691 3.894156 3.425882 11 C 6.767021 5.709507 4.325938 3.785625 2.522110 12 C 7.544945 6.476394 5.140942 4.523083 3.293582 13 C 9.028689 7.948178 6.593944 5.899706 4.585835 14 H 9.677875 8.600291 7.286257 6.572925 5.313563 15 H 9.376191 8.201046 6.852481 5.990527 4.628089 16 H 9.346907 8.373335 6.999296 6.470049 5.173056 17 C 7.355714 6.500519 5.251374 4.984953 4.023238 18 H 8.142188 7.286452 6.100670 5.768948 4.838682 19 H 7.668291 6.951205 5.693897 5.611602 4.660139 20 H 6.401320 5.610061 4.446429 4.349093 3.635629 21 H 7.442354 6.257615 4.995276 4.158493 2.980724 22 H 7.310333 6.148376 4.797807 4.020398 2.686474 23 H 7.084292 6.192559 4.823548 4.545619 3.406437 24 H 5.960786 4.562120 3.431894 2.135587 1.085766 25 H 4.111079 2.639482 2.181833 1.086594 2.138539 26 H 2.173068 1.090972 2.106861 2.570145 3.940456 27 H 1.100849 2.106577 3.281536 4.431068 5.641405 28 H 1.089855 2.174359 2.808580 4.226261 5.197941 29 H 1.100812 2.106625 3.281116 4.432005 5.641303 6 7 8 9 10 6 C 0.000000 7 C 1.421136 0.000000 8 C 2.433654 1.372927 0.000000 9 H 3.414398 2.130535 1.084378 0.000000 10 H 2.164996 1.085387 2.133663 2.453794 0.000000 11 C 1.493018 2.536559 3.799511 4.666096 2.734126 12 C 2.559943 3.509167 4.686806 5.520962 3.638870 13 C 3.872942 4.837637 6.101525 6.906144 4.795223 14 H 4.705611 5.633355 6.838195 7.624187 5.593407 15 H 4.125897 5.272503 6.507607 7.391236 5.350799 16 H 4.219524 4.966193 6.307003 7.001283 4.691841 17 C 3.113495 3.498913 4.571869 5.192368 3.391424 18 H 4.104189 4.536440 5.518240 6.116256 4.448293 19 H 3.503802 3.610103 4.771270 5.235500 3.167861 20 H 2.830906 2.955330 3.797656 4.374088 2.997544 21 H 2.743908 3.869866 4.843742 5.771473 4.260688 22 H 2.119445 3.338114 4.489289 5.418037 3.640138 23 H 2.136355 2.644780 4.006139 4.688952 2.410273 24 H 2.166617 3.428589 3.905496 4.989848 4.318222 25 H 3.414425 3.895488 3.449267 4.353162 4.980691 26 H 4.773179 4.544328 3.435140 3.821594 5.515931 27 H 5.993877 5.213071 3.869866 3.569262 5.878414 28 H 5.178587 4.116114 2.781042 2.134132 4.584942 29 H 5.991643 5.209940 3.867196 3.563784 5.872585 11 12 13 14 15 11 C 0.000000 12 C 1.570567 0.000000 13 C 2.526179 1.534495 0.000000 14 H 3.489411 2.170600 1.095086 0.000000 15 H 2.766837 2.191210 1.095462 1.770797 0.000000 16 H 2.791901 2.184126 1.096528 1.769451 1.774294 17 C 2.575222 1.533425 2.535141 2.762541 3.497190 18 H 3.524326 2.168857 2.758571 2.533125 3.761810 19 H 2.838320 2.183450 2.810662 3.135927 3.826744 20 H 2.859277 2.199833 3.503398 3.766522 4.359308 21 H 2.168129 1.099082 2.150526 2.496342 2.495728 22 H 1.096900 2.171544 2.661077 3.677233 2.442088 23 H 1.095654 2.183340 2.783516 3.787569 3.145847 24 H 2.716660 3.270832 4.343732 5.017736 4.175457 25 H 4.659538 5.288875 6.605463 7.216753 6.591328 26 H 6.236053 6.942629 8.390323 9.006530 8.547919 27 H 7.457803 8.062719 9.581134 10.137439 9.976863 28 H 6.579388 7.379296 8.836818 9.502844 9.268481 29 H 7.460528 8.367410 9.815964 10.523023 10.085762 16 17 18 19 20 16 H 0.000000 17 C 2.811166 0.000000 18 H 3.130988 1.094761 0.000000 19 H 2.642098 1.097231 1.766539 0.000000 20 H 3.833158 1.096043 1.765499 1.775851 0.000000 21 H 3.073693 2.152624 2.499595 3.075565 2.507237 22 H 3.014624 3.496499 4.319889 3.801377 3.861545 23 H 2.601465 2.795593 3.794273 2.614734 3.178737 24 H 5.077337 4.301810 4.983921 5.040490 4.114643 25 H 7.274871 5.836819 6.524064 6.554670 5.211468 26 H 8.920813 7.100588 7.822624 7.665917 6.237203 27 H 9.956492 7.760246 8.440658 8.138105 6.739913 28 H 9.038641 7.051345 7.872101 7.220511 6.108589 29 H 10.118171 8.289601 9.118493 8.577975 7.377880 21 22 23 24 25 21 H 0.000000 22 H 2.500409 0.000000 23 H 3.067186 1.772291 0.000000 24 H 2.728820 2.521637 3.738867 0.000000 25 H 4.749714 4.738220 5.501544 2.467612 0.000000 26 H 6.568581 6.544687 6.847815 4.620746 2.306556 27 H 7.878150 8.046367 7.834314 6.535794 4.560507 28 H 7.428351 7.225118 6.740307 6.226379 4.722774 29 H 8.265733 7.901806 7.755303 6.534380 4.561324 26 27 28 29 26 H 0.000000 27 H 2.486661 0.000000 28 H 3.107033 1.786940 0.000000 29 H 2.488050 1.743743 1.787117 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.603071 0.710522 0.216086 2 6 0 -3.569151 -0.328489 0.376903 3 6 0 -2.223041 -0.272387 0.057300 4 6 0 -1.405369 -1.428577 0.313213 5 6 0 -0.066188 -1.422460 0.011845 6 6 0 0.541818 -0.275124 -0.560550 7 6 0 -0.256394 0.872590 -0.815965 8 6 0 -1.597084 0.885118 -0.520460 9 1 0 -2.185943 1.771659 -0.728224 10 1 0 0.209840 1.747364 -1.258074 11 6 0 2.004087 -0.277295 -0.861995 12 6 0 2.901136 -0.048891 0.406790 13 6 0 4.370799 -0.263605 0.021220 14 1 0 5.013172 -0.139348 0.899360 15 1 0 4.542544 -1.267706 -0.381671 16 1 0 4.692348 0.465113 -0.732405 17 6 0 2.680922 1.335676 1.027976 18 1 0 3.326931 1.462763 1.902631 19 1 0 2.931559 2.132479 0.316497 20 1 0 1.647245 1.487164 1.359450 21 1 0 2.622101 -0.812906 1.145980 22 1 0 2.276427 -1.249082 -1.291704 23 1 0 2.240637 0.495506 -1.601778 24 1 0 0.539850 -2.302973 0.202373 25 1 0 -1.867112 -2.311837 0.746032 26 1 0 -3.922119 -1.266250 0.808455 27 1 0 -5.065706 0.907686 1.195353 28 1 0 -4.253298 1.649381 -0.212851 29 1 0 -5.419266 0.308514 -0.403593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5922391 0.4026244 0.3798202 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.7309654134 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000699 -0.000014 -0.000064 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 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) = -467.267737224 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019879 0.000055024 -0.000000190 2 6 -0.000003724 -0.000024095 0.000013679 3 6 -0.000013112 0.000042824 0.000045158 4 6 0.000007613 -0.000022886 -0.000043099 5 6 0.000023450 0.000029758 0.000015448 6 6 0.000013976 -0.000021548 0.000023937 7 6 -0.000031475 0.000016769 -0.000019839 8 6 0.000033058 -0.000030258 -0.000018055 9 1 0.000006901 -0.000005933 0.000000476 10 1 -0.000000612 0.000008609 0.000012583 11 6 0.000010157 -0.000032551 -0.000084848 12 6 -0.000017443 0.000046309 0.000084412 13 6 -0.000034542 -0.000009234 -0.000026570 14 1 0.000003641 0.000007597 0.000002249 15 1 0.000002769 0.000000718 0.000004172 16 1 0.000009766 0.000005157 0.000006602 17 6 0.000010782 0.000014947 -0.000015125 18 1 -0.000000173 0.000002063 -0.000007065 19 1 0.000000811 -0.000005205 -0.000001838 20 1 -0.000008285 -0.000003431 -0.000011465 21 1 0.000004112 -0.000006953 -0.000010519 22 1 -0.000001388 -0.000012732 0.000004122 23 1 -0.000011547 0.000003350 0.000018508 24 1 -0.000011378 0.000006961 0.000018148 25 1 0.000005391 -0.000004392 0.000007122 26 1 0.000000279 0.000001067 -0.000002242 27 1 -0.000002501 -0.000017369 -0.000010674 28 1 -0.000005216 -0.000018981 0.000002759 29 1 -0.000011188 -0.000025583 -0.000007844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084848 RMS 0.000021992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060447 RMS 0.000011850 Search for a local minimum. Step number 23 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -6.41D-07 DEPred=-9.90D-07 R= 6.48D-01 Trust test= 6.48D-01 RLast= 1.20D-02 DXMaxT set to 1.31D+00 ITU= 0 1 1 -1 1 1 1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00189 0.00217 0.00238 0.00317 0.00377 Eigenvalues --- 0.01358 0.01382 0.01566 0.01707 0.01764 Eigenvalues --- 0.01780 0.01792 0.02191 0.02337 0.02442 Eigenvalues --- 0.02778 0.03481 0.04128 0.04532 0.04751 Eigenvalues --- 0.05034 0.05287 0.05346 0.05493 0.05536 Eigenvalues --- 0.06032 0.07015 0.08551 0.12736 0.14816 Eigenvalues --- 0.15140 0.15758 0.15857 0.15946 0.15989 Eigenvalues --- 0.16001 0.16004 0.16019 0.16046 0.16077 Eigenvalues --- 0.16092 0.16167 0.16429 0.16780 0.17175 Eigenvalues --- 0.20600 0.21631 0.22091 0.22859 0.22984 Eigenvalues --- 0.23712 0.25696 0.26351 0.27911 0.28545 Eigenvalues --- 0.29213 0.31567 0.34381 0.34431 0.34585 Eigenvalues --- 0.34757 0.34794 0.34804 0.34809 0.34812 Eigenvalues --- 0.34813 0.34815 0.34815 0.34823 0.34831 Eigenvalues --- 0.34836 0.34998 0.35147 0.36007 0.38011 Eigenvalues --- 0.38669 0.40460 0.41277 0.41735 0.42068 Eigenvalues --- 0.51333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.94431769D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98841 0.04573 -0.05549 0.00565 0.01570 Iteration 1 RMS(Cart)= 0.00062292 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78656 0.00001 -0.00002 0.00013 0.00011 2.78667 R2 2.08030 -0.00001 -0.00004 0.00000 -0.00004 2.08026 R3 2.05953 -0.00001 0.00000 -0.00002 -0.00002 2.05951 R4 2.08023 0.00002 0.00001 0.00004 0.00005 2.08028 R5 2.61664 0.00001 0.00000 0.00000 0.00000 2.61664 R6 2.06164 0.00000 0.00000 -0.00001 -0.00001 2.06163 R7 2.71940 -0.00001 0.00001 -0.00003 -0.00003 2.71938 R8 2.71585 0.00001 0.00002 0.00001 0.00003 2.71588 R9 2.59400 0.00000 0.00002 -0.00004 -0.00002 2.59398 R10 2.05336 0.00000 0.00000 -0.00001 0.00000 2.05336 R11 2.68160 -0.00003 0.00000 -0.00005 -0.00006 2.68155 R12 2.05180 0.00001 0.00001 0.00001 0.00001 2.05181 R13 2.68556 0.00001 0.00005 0.00000 0.00005 2.68561 R14 2.82140 -0.00004 -0.00002 -0.00013 -0.00015 2.82125 R15 2.59446 -0.00002 0.00000 -0.00006 -0.00006 2.59440 R16 2.05108 0.00000 0.00000 0.00001 0.00000 2.05109 R17 2.04918 0.00000 0.00000 -0.00001 -0.00001 2.04917 R18 2.96794 0.00004 0.00008 0.00017 0.00024 2.96819 R19 2.07284 0.00001 0.00002 0.00001 0.00004 2.07288 R20 2.07049 -0.00002 -0.00001 -0.00004 -0.00005 2.07043 R21 2.89978 -0.00002 -0.00001 -0.00005 -0.00006 2.89972 R22 2.89775 0.00000 -0.00002 0.00002 0.00000 2.89775 R23 2.07696 -0.00001 -0.00001 -0.00002 -0.00002 2.07694 R24 2.06941 0.00000 0.00000 0.00001 0.00001 2.06942 R25 2.07012 0.00000 0.00000 0.00001 0.00001 2.07013 R26 2.07214 0.00001 0.00000 0.00002 0.00002 2.07216 R27 2.06880 0.00000 0.00001 -0.00001 -0.00001 2.06879 R28 2.07347 0.00000 0.00000 -0.00001 -0.00001 2.07346 R29 2.07122 0.00001 0.00000 0.00003 0.00003 2.07125 A1 1.90059 0.00001 0.00008 0.00002 0.00010 1.90069 A2 2.00963 0.00000 -0.00003 0.00001 -0.00002 2.00962 A3 1.90070 -0.00002 -0.00008 -0.00004 -0.00012 1.90058 A4 1.90783 0.00001 0.00007 0.00003 0.00010 1.90793 A5 1.82820 -0.00001 0.00008 -0.00009 -0.00001 1.82818 A6 1.90816 0.00001 -0.00010 0.00006 -0.00005 1.90811 A7 2.24967 0.00001 -0.00004 0.00003 -0.00001 2.24966 A8 2.00639 -0.00001 0.00003 -0.00001 0.00002 2.00641 A9 2.02712 0.00000 0.00001 -0.00002 -0.00001 2.02712 A10 2.07006 -0.00002 -0.00001 -0.00006 -0.00006 2.07000 A11 2.15178 0.00002 0.00002 0.00004 0.00007 2.15184 A12 2.06134 0.00000 -0.00001 0.00001 0.00000 2.06134 A13 2.10797 0.00000 0.00002 0.00000 0.00002 2.10799 A14 2.07427 0.00001 -0.00001 0.00004 0.00004 2.07431 A15 2.10093 -0.00001 -0.00001 -0.00005 -0.00006 2.10087 A16 2.10617 0.00000 0.00000 -0.00001 -0.00001 2.10616 A17 2.09717 0.00000 0.00000 -0.00003 -0.00003 2.09714 A18 2.07981 0.00001 -0.00001 0.00004 0.00004 2.07985 A19 2.07694 0.00001 -0.00002 0.00002 0.00000 2.07694 A20 2.09428 -0.00003 0.00006 -0.00012 -0.00006 2.09422 A21 2.11179 0.00002 -0.00004 0.00009 0.00005 2.11185 A22 2.11434 0.00000 0.00001 0.00000 0.00001 2.11435 A23 2.07468 -0.00001 -0.00002 -0.00004 -0.00005 2.07463 A24 2.09415 0.00001 0.00000 0.00004 0.00004 2.09419 A25 2.09960 -0.00001 0.00000 -0.00002 -0.00002 2.09958 A26 2.09321 0.00001 -0.00001 0.00004 0.00002 2.09323 A27 2.09037 0.00000 0.00001 -0.00002 0.00000 2.09036 A28 1.97804 -0.00006 0.00003 -0.00031 -0.00028 1.97776 A29 1.90028 0.00001 0.00001 0.00004 0.00005 1.90033 A30 1.92490 0.00003 0.00004 0.00014 0.00018 1.92508 A31 1.87917 0.00002 -0.00003 0.00006 0.00003 1.87920 A32 1.89607 0.00001 -0.00002 -0.00002 -0.00004 1.89603 A33 1.88260 -0.00001 -0.00003 0.00010 0.00007 1.88267 A34 1.90043 0.00000 0.00000 -0.00005 -0.00005 1.90038 A35 1.95686 -0.00003 0.00001 -0.00019 -0.00018 1.95668 A36 1.87258 0.00000 -0.00002 -0.00007 -0.00009 1.87249 A37 1.94515 0.00002 -0.00001 0.00014 0.00013 1.94528 A38 1.89112 -0.00001 0.00002 0.00001 0.00003 1.89115 A39 1.89521 0.00001 0.00001 0.00015 0.00016 1.89537 A40 1.92244 0.00000 0.00002 0.00000 0.00002 1.92246 A41 1.95069 0.00000 -0.00001 0.00003 0.00002 1.95071 A42 1.93966 0.00001 0.00000 0.00007 0.00006 1.93972 A43 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88278 A44 1.87937 -0.00001 -0.00001 -0.00007 -0.00007 1.87930 A45 1.88641 -0.00001 -0.00001 -0.00002 -0.00003 1.88638 A46 1.92168 0.00000 -0.00001 0.00004 0.00004 1.92171 A47 1.93930 -0.00001 -0.00001 -0.00005 -0.00006 1.93924 A48 1.96356 -0.00001 0.00001 -0.00003 -0.00003 1.96354 A49 1.87441 0.00000 0.00000 0.00003 0.00003 1.87444 A50 1.87428 0.00000 0.00000 0.00002 0.00002 1.87430 A51 1.88721 0.00001 0.00000 0.00000 0.00000 1.88721 D1 -2.15037 -0.00001 -0.00047 0.00000 -0.00047 -2.15084 D2 0.99014 -0.00001 -0.00048 0.00001 -0.00047 0.98967 D3 -0.00107 0.00000 -0.00033 0.00006 -0.00027 -0.00134 D4 3.13944 0.00001 -0.00035 0.00007 -0.00027 3.13917 D5 2.14875 0.00000 -0.00056 0.00012 -0.00044 2.14831 D6 -0.99393 0.00000 -0.00057 0.00013 -0.00044 -0.99437 D7 3.13931 0.00001 0.00017 0.00024 0.00040 3.13972 D8 -0.00330 0.00000 0.00005 -0.00017 -0.00012 -0.00342 D9 -0.00118 0.00001 0.00018 0.00022 0.00040 -0.00078 D10 3.13939 0.00000 0.00006 -0.00018 -0.00012 3.13927 D11 3.13988 0.00000 0.00012 -0.00002 0.00010 3.13999 D12 0.00337 0.00000 -0.00012 0.00000 -0.00012 0.00325 D13 -0.00074 0.00001 0.00023 0.00037 0.00060 -0.00014 D14 -3.13725 0.00001 -0.00001 0.00038 0.00037 -3.13688 D15 -3.13917 0.00000 -0.00010 0.00001 -0.00009 -3.13926 D16 -0.00195 0.00001 0.00013 0.00005 0.00018 -0.00177 D17 0.00140 -0.00001 -0.00021 -0.00040 -0.00061 0.00079 D18 3.13862 0.00000 0.00002 -0.00036 -0.00034 3.13828 D19 -0.00111 -0.00001 -0.00011 -0.00032 -0.00043 -0.00154 D20 -3.13371 -0.00001 -0.00020 -0.00028 -0.00047 -3.13418 D21 3.13533 0.00000 0.00013 -0.00033 -0.00020 3.13513 D22 0.00273 0.00000 0.00004 -0.00029 -0.00025 0.00248 D23 0.00229 0.00001 -0.00003 0.00028 0.00025 0.00255 D24 3.12443 0.00000 -0.00008 0.00006 -0.00002 3.12441 D25 3.13498 0.00001 0.00006 0.00024 0.00030 3.13528 D26 -0.02607 0.00000 0.00000 0.00002 0.00002 -0.02605 D27 -0.00163 -0.00001 0.00004 -0.00031 -0.00027 -0.00190 D28 -3.13669 -0.00001 -0.00004 -0.00026 -0.00030 -3.13699 D29 -3.12356 0.00000 0.00010 -0.00009 0.00001 -3.12355 D30 0.02456 0.00000 0.00002 -0.00004 -0.00002 0.02454 D31 -1.36622 0.00000 -0.00010 0.00060 0.00049 -1.36572 D32 0.72452 0.00000 -0.00012 0.00050 0.00039 0.72491 D33 2.78695 0.00001 -0.00012 0.00074 0.00061 2.78756 D34 1.75552 -0.00001 -0.00016 0.00037 0.00021 1.75573 D35 -2.43692 -0.00001 -0.00017 0.00028 0.00010 -2.43682 D36 -0.37449 0.00001 -0.00018 0.00051 0.00033 -0.37416 D37 -0.00022 0.00001 0.00008 0.00038 0.00046 0.00024 D38 -3.13745 0.00000 -0.00015 0.00034 0.00019 -3.13726 D39 3.13477 0.00001 0.00016 0.00033 0.00049 3.13527 D40 -0.00245 0.00000 -0.00007 0.00029 0.00022 -0.00223 D41 3.00553 -0.00001 -0.00046 -0.00027 -0.00074 3.00479 D42 -1.11701 0.00000 -0.00047 -0.00025 -0.00073 -1.11773 D43 0.96231 0.00000 -0.00047 -0.00022 -0.00069 0.96162 D44 0.90278 0.00000 -0.00047 -0.00017 -0.00064 0.90214 D45 3.06343 0.00001 -0.00048 -0.00015 -0.00064 3.06279 D46 -1.14043 0.00000 -0.00048 -0.00012 -0.00060 -1.14104 D47 -1.13165 -0.00001 -0.00041 -0.00031 -0.00072 -1.13237 D48 1.02900 0.00000 -0.00042 -0.00030 -0.00072 1.02828 D49 3.10832 0.00000 -0.00042 -0.00026 -0.00068 3.10764 D50 -3.11139 -0.00001 -0.00021 0.00028 0.00007 -3.11132 D51 -1.01864 -0.00001 -0.00020 0.00028 0.00008 -1.01856 D52 1.09046 0.00000 -0.00022 0.00032 0.00010 1.09056 D53 1.00421 0.00001 -0.00022 0.00046 0.00024 1.00445 D54 3.09695 0.00001 -0.00021 0.00046 0.00025 3.09720 D55 -1.07713 0.00001 -0.00022 0.00050 0.00028 -1.07686 D56 -1.08001 -0.00001 -0.00023 0.00017 -0.00005 -1.08006 D57 1.01273 -0.00001 -0.00022 0.00018 -0.00004 1.01269 D58 3.12183 0.00000 -0.00023 0.00022 -0.00002 3.12182 D59 -3.13323 0.00000 -0.00011 -0.00008 -0.00019 -3.13341 D60 -1.05880 0.00000 -0.00011 -0.00005 -0.00016 -1.05896 D61 1.06005 -0.00001 -0.00011 -0.00011 -0.00022 1.05983 D62 -0.99780 0.00000 -0.00011 -0.00017 -0.00028 -0.99809 D63 1.07663 0.00000 -0.00011 -0.00014 -0.00026 1.07637 D64 -3.08771 -0.00001 -0.00011 -0.00021 -0.00032 -3.08803 D65 1.08399 0.00001 -0.00009 0.00002 -0.00007 1.08392 D66 -3.12476 0.00001 -0.00010 0.00005 -0.00004 -3.12481 D67 -1.00592 0.00000 -0.00009 -0.00001 -0.00011 -1.00602 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002284 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-8.641717D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046738 0.502425 0.217392 2 6 0 0.233893 -0.270357 1.441573 3 6 0 1.384044 -0.290829 2.212310 4 6 0 1.417684 -1.134867 3.377334 5 6 0 2.535503 -1.190984 4.172050 6 6 0 3.684449 -0.418505 3.860921 7 6 0 3.661274 0.419383 2.713264 8 6 0 2.552082 0.488979 1.907229 9 1 0 2.560146 1.132770 1.034683 10 1 0 4.542803 1.006019 2.474866 11 6 0 4.883947 -0.474451 4.748020 12 6 0 4.731054 0.382955 6.055141 13 6 0 5.924780 0.100316 6.976938 14 1 0 5.823244 0.665213 7.909571 15 1 0 5.997240 -0.962199 7.233570 16 1 0 6.868066 0.401809 6.506076 17 6 0 4.599259 1.880157 5.751164 18 1 0 4.503156 2.446362 6.683187 19 1 0 5.487366 2.256957 5.228484 20 1 0 3.720128 2.107801 5.137449 21 1 0 3.815497 0.046168 6.561387 22 1 0 5.053576 -1.515134 5.050407 23 1 0 5.773126 -0.132379 4.206964 24 1 0 2.552378 -1.836554 5.044894 25 1 0 0.542755 -1.733055 3.616821 26 1 0 -0.582629 -0.910183 1.779395 27 1 0 -0.948893 1.112067 0.379486 28 1 0 0.766132 1.144447 -0.121445 29 1 0 -0.320842 -0.194713 -0.589275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474641 0.000000 3 C 2.579939 1.384666 0.000000 4 C 3.848440 2.428149 1.439032 0.000000 5 C 5.017462 3.687881 2.444733 1.372677 0.000000 6 C 5.295769 4.216815 2.833034 2.425954 1.419014 7 C 4.470529 3.720198 2.437444 2.808982 2.447182 8 C 3.099935 2.483430 1.437181 2.466768 2.819923 9 H 2.803774 2.746958 2.190127 3.454767 3.904294 10 H 5.139425 4.611240 3.424691 3.894125 3.425859 11 C 6.767018 5.709399 4.325837 3.785486 2.521973 12 C 7.544592 6.475822 5.140409 4.522482 3.292986 13 C 9.028410 7.947569 6.593403 5.898876 4.584981 14 H 9.677438 8.599484 7.285554 6.571941 5.312605 15 H 9.375582 8.200124 6.851669 5.989382 4.626972 16 H 9.347309 8.373365 6.999333 6.469703 5.172598 17 C 7.355683 6.500285 5.251122 4.984763 4.023009 18 H 8.141679 7.285718 6.099985 5.768363 4.838157 19 H 7.669142 6.951761 5.694363 5.611911 4.660241 20 H 6.401053 5.609721 4.446027 4.349040 3.635563 21 H 7.441190 6.256243 4.993997 4.157228 2.979575 22 H 7.310389 6.148374 4.797832 4.020384 2.686499 23 H 7.084524 6.192699 4.823670 4.545673 3.406474 24 H 5.960788 4.562046 3.431880 2.135568 1.085772 25 H 4.111081 2.639428 2.181841 1.086593 2.138496 26 H 2.173129 1.090967 2.106850 2.570048 3.940355 27 H 1.100828 2.106682 3.281761 4.431308 5.641684 28 H 1.089845 2.174391 2.808603 4.226258 5.197982 29 H 1.100838 2.106608 3.280968 4.431743 5.641053 6 7 8 9 10 6 C 0.000000 7 C 1.421165 0.000000 8 C 2.433659 1.372896 0.000000 9 H 3.414400 2.130501 1.084374 0.000000 10 H 2.164991 1.085389 2.133662 2.453797 0.000000 11 C 1.492940 2.536553 3.799459 4.666056 2.734117 12 C 2.559750 3.509116 4.686612 5.520874 3.638957 13 C 3.872702 4.837787 6.101484 6.906310 4.795707 14 H 4.705364 5.633485 6.838104 7.624335 5.593897 15 H 4.125453 5.272444 6.507299 7.391123 5.351123 16 H 4.219618 4.966814 6.307512 7.002043 4.692820 17 C 3.113478 3.498931 4.571887 5.192471 3.391376 18 H 4.104014 4.536266 5.517954 6.116078 4.448160 19 H 3.504117 3.610765 4.772041 5.236447 3.168510 20 H 2.830728 2.954809 3.797267 4.373663 2.996676 21 H 2.743285 3.869255 4.842881 5.770708 4.260275 22 H 2.119430 3.338128 4.489267 5.417991 3.640125 23 H 2.136396 2.644901 4.006244 4.689052 2.410354 24 H 2.166619 3.428615 3.905515 4.989863 4.318223 25 H 3.414362 3.895454 3.449280 4.353189 4.980660 26 H 4.773097 4.544290 3.435172 3.821687 5.515937 27 H 5.994239 5.213441 3.870279 3.569744 5.878826 28 H 5.178671 4.116205 2.781146 2.134305 4.585111 29 H 5.991384 5.209714 3.866996 3.563642 5.872458 11 12 13 14 15 11 C 0.000000 12 C 1.570696 0.000000 13 C 2.526216 1.534464 0.000000 14 H 3.489487 2.170590 1.095090 0.000000 15 H 2.766817 2.191201 1.095467 1.770797 0.000000 16 H 2.792010 2.184152 1.096538 1.769416 1.774289 17 C 2.575175 1.533423 2.535224 2.762779 3.497265 18 H 3.524348 2.168878 2.758847 2.533602 3.762113 19 H 2.838231 2.183404 2.810609 3.136031 3.826657 20 H 2.859048 2.199824 3.503457 3.766804 4.359342 21 H 2.168163 1.099070 2.150509 2.496370 2.495723 22 H 1.096920 2.171693 2.660864 3.677107 2.441810 23 H 1.095626 2.183402 2.783865 3.787871 3.146295 24 H 2.716555 3.270083 4.342506 5.016351 4.173952 25 H 4.659361 5.288170 6.604380 7.215466 6.589879 26 H 6.235868 6.941860 8.389394 9.005339 8.546660 27 H 7.458093 8.062658 9.581096 10.137243 9.976462 28 H 6.579432 7.379071 8.836793 9.502698 9.268155 29 H 7.460214 8.366815 9.815417 10.522340 10.084844 16 17 18 19 20 16 H 0.000000 17 C 2.811207 0.000000 18 H 3.131192 1.094756 0.000000 19 H 2.641996 1.097227 1.766552 0.000000 20 H 3.833153 1.096057 1.765521 1.775857 0.000000 21 H 3.073713 2.152733 2.499728 3.075608 2.507394 22 H 3.014302 3.496493 4.319998 3.801126 3.861518 23 H 2.601954 2.795143 3.793997 2.614209 3.177895 24 H 5.076464 4.301451 4.983263 5.040307 4.114625 25 H 7.274270 5.836604 6.523413 6.554909 5.211543 26 H 8.920520 7.100205 7.821687 7.666279 6.236864 27 H 9.957129 7.760598 8.440488 8.139348 6.740138 28 H 9.039311 7.051360 7.871681 7.221459 6.108201 29 H 10.118311 8.289369 9.117836 8.578594 7.377423 21 22 23 24 25 21 H 0.000000 22 H 2.500713 0.000000 23 H 3.067165 1.772332 0.000000 24 H 2.727612 2.521772 3.738925 0.000000 25 H 4.748363 4.738161 5.501565 2.467527 0.000000 26 H 6.567006 6.544639 6.847897 4.620597 2.306456 27 H 7.877275 8.046697 7.834780 6.536000 4.560709 28 H 7.427321 7.225207 6.740579 6.226404 4.722769 29 H 8.264338 7.901512 7.755271 6.534132 4.561089 26 27 28 29 26 H 0.000000 27 H 2.486642 0.000000 28 H 3.107066 1.786979 0.000000 29 H 2.488177 1.743737 1.787100 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.603103 0.710073 0.216471 2 6 0 -3.568900 -0.328752 0.377191 3 6 0 -2.222841 -0.272346 0.057432 4 6 0 -1.405062 -1.428557 0.312826 5 6 0 -0.065896 -1.422211 0.011435 6 6 0 0.541878 -0.274786 -0.560954 7 6 0 -0.256497 0.872919 -0.816061 8 6 0 -1.597156 0.885212 -0.520552 9 1 0 -2.186149 1.771676 -0.728242 10 1 0 0.209680 1.747854 -1.257916 11 6 0 2.004076 -0.276763 -0.862357 12 6 0 2.900803 -0.048874 0.406907 13 6 0 4.370461 -0.264332 0.021858 14 1 0 5.012599 -0.140538 0.900240 15 1 0 4.541830 -1.268471 -0.381112 16 1 0 4.692760 0.464309 -0.731536 17 6 0 2.680859 1.335822 1.027897 18 1 0 3.326354 1.462669 1.902961 19 1 0 2.932322 2.132430 0.316498 20 1 0 1.647016 1.487809 1.358668 21 1 0 2.621043 -0.812845 1.145850 22 1 0 2.276540 -1.248379 -1.292426 23 1 0 2.240816 0.496402 -1.601658 24 1 0 0.540283 -2.302627 0.202000 25 1 0 -1.866631 -2.311989 0.745474 26 1 0 -3.921593 -1.266588 0.808793 27 1 0 -5.066060 0.906873 1.195635 28 1 0 -4.253515 1.649079 -0.212269 29 1 0 -5.419024 0.307908 -0.403514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5920360 0.4026552 0.3798530 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.7401701238 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 0.000003 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 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) = -467.267737313 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022756 0.000012578 0.000014776 2 6 -0.000004458 0.000007423 -0.000011680 3 6 0.000008958 -0.000012545 -0.000004244 4 6 -0.000009754 0.000001642 -0.000009910 5 6 0.000014194 0.000005610 0.000012027 6 6 0.000000422 0.000013316 0.000004979 7 6 -0.000002085 -0.000002707 -0.000001015 8 6 -0.000004136 -0.000002927 -0.000005907 9 1 0.000001204 -0.000000319 0.000001012 10 1 0.000002017 -0.000002368 0.000001025 11 6 0.000009070 -0.000020030 -0.000023810 12 6 0.000002111 0.000007351 0.000030180 13 6 -0.000014322 0.000003265 -0.000009434 14 1 0.000000689 0.000007440 0.000002201 15 1 -0.000001399 0.000004014 0.000003198 16 1 0.000001312 0.000002660 0.000002686 17 6 0.000001063 0.000007409 -0.000008280 18 1 0.000000424 0.000004599 -0.000004364 19 1 0.000001296 -0.000002778 -0.000001237 20 1 -0.000001862 -0.000002932 -0.000003142 21 1 -0.000000998 0.000004233 -0.000001605 22 1 -0.000003506 0.000002176 0.000002047 23 1 -0.000002432 0.000000863 0.000005901 24 1 -0.000002836 -0.000001277 0.000006389 25 1 -0.000000746 0.000002911 0.000006839 26 1 -0.000001725 -0.000001069 -0.000005478 27 1 -0.000004552 -0.000010041 -0.000006276 28 1 -0.000002280 -0.000011311 0.000003442 29 1 -0.000008427 -0.000017185 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030180 RMS 0.000008128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020867 RMS 0.000004928 Search for a local minimum. Step number 24 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -8.87D-08 DEPred=-8.64D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.15D-03 DXMaxT set to 1.31D+00 ITU= 0 0 1 1 -1 1 1 1 1 0 1 1 0 -1 0 0 -1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00190 0.00217 0.00239 0.00318 0.00366 Eigenvalues --- 0.01360 0.01426 0.01582 0.01745 0.01765 Eigenvalues --- 0.01792 0.01821 0.02196 0.02360 0.02512 Eigenvalues --- 0.02894 0.03483 0.04070 0.04509 0.04721 Eigenvalues --- 0.05062 0.05272 0.05345 0.05492 0.05534 Eigenvalues --- 0.06037 0.07009 0.08449 0.12600 0.14816 Eigenvalues --- 0.15314 0.15684 0.15801 0.15859 0.15970 Eigenvalues --- 0.16001 0.16003 0.16024 0.16043 0.16056 Eigenvalues --- 0.16082 0.16206 0.16419 0.16764 0.17218 Eigenvalues --- 0.18126 0.21485 0.21851 0.22476 0.22951 Eigenvalues --- 0.23718 0.25613 0.26221 0.27985 0.28564 Eigenvalues --- 0.29783 0.31577 0.34391 0.34493 0.34531 Eigenvalues --- 0.34610 0.34774 0.34803 0.34807 0.34810 Eigenvalues --- 0.34812 0.34813 0.34815 0.34821 0.34829 Eigenvalues --- 0.34850 0.34978 0.35057 0.35801 0.38005 Eigenvalues --- 0.38613 0.40555 0.41233 0.41671 0.42071 Eigenvalues --- 0.51329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.73215548D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17332 -0.14821 -0.04181 0.01475 0.00194 Iteration 1 RMS(Cart)= 0.00030540 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78667 -0.00002 0.00002 -0.00007 -0.00005 2.78661 R2 2.08026 0.00000 0.00000 -0.00001 -0.00001 2.08025 R3 2.05951 -0.00001 -0.00002 -0.00001 -0.00003 2.05948 R4 2.08028 0.00001 0.00002 0.00002 0.00004 2.08032 R5 2.61664 0.00000 0.00000 0.00001 0.00001 2.61665 R6 2.06163 0.00000 0.00000 0.00000 0.00000 2.06162 R7 2.71938 0.00000 -0.00001 0.00000 -0.00001 2.71937 R8 2.71588 0.00000 0.00000 0.00001 0.00001 2.71588 R9 2.59398 0.00001 0.00000 0.00003 0.00003 2.59401 R10 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R11 2.68155 -0.00001 -0.00001 0.00000 -0.00001 2.68154 R12 2.05181 0.00000 0.00000 0.00001 0.00001 2.05182 R13 2.68561 0.00000 0.00000 0.00001 0.00001 2.68563 R14 2.82125 0.00000 -0.00001 -0.00002 -0.00003 2.82122 R15 2.59440 0.00001 -0.00001 0.00002 0.00001 2.59441 R16 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R17 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R18 2.96819 0.00002 0.00003 0.00010 0.00013 2.96832 R19 2.07288 0.00000 0.00001 -0.00001 -0.00001 2.07287 R20 2.07043 0.00000 -0.00001 -0.00001 -0.00002 2.07041 R21 2.89972 -0.00001 -0.00001 -0.00004 -0.00005 2.89967 R22 2.89775 0.00000 0.00000 -0.00001 0.00000 2.89775 R23 2.07694 0.00000 -0.00001 0.00000 -0.00001 2.07693 R24 2.06942 0.00000 0.00000 0.00001 0.00001 2.06943 R25 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R26 2.07216 0.00000 0.00001 0.00000 0.00001 2.07216 R27 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R28 2.07346 0.00000 0.00000 0.00000 -0.00001 2.07345 R29 2.07125 0.00000 0.00001 0.00000 0.00000 2.07125 A1 1.90069 0.00000 0.00001 0.00002 0.00004 1.90073 A2 2.00962 0.00000 0.00002 -0.00001 0.00001 2.00963 A3 1.90058 -0.00001 -0.00005 -0.00007 -0.00013 1.90045 A4 1.90793 0.00000 0.00004 0.00005 0.00009 1.90802 A5 1.82818 0.00000 -0.00005 -0.00001 -0.00007 1.82812 A6 1.90811 0.00001 0.00003 0.00002 0.00005 1.90816 A7 2.24966 0.00000 0.00001 -0.00001 0.00001 2.24966 A8 2.00641 -0.00001 -0.00002 -0.00002 -0.00004 2.00638 A9 2.02712 0.00000 0.00000 0.00003 0.00003 2.02715 A10 2.07000 0.00000 -0.00002 0.00000 -0.00001 2.06998 A11 2.15184 0.00000 0.00001 0.00000 0.00001 2.15186 A12 2.06134 0.00000 0.00001 -0.00001 0.00000 2.06134 A13 2.10799 0.00000 0.00000 0.00001 0.00001 2.10800 A14 2.07431 0.00000 0.00001 0.00001 0.00002 2.07433 A15 2.10087 0.00000 -0.00001 -0.00001 -0.00003 2.10084 A16 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A17 2.09714 0.00000 -0.00001 0.00000 -0.00002 2.09713 A18 2.07985 0.00000 0.00002 0.00000 0.00002 2.07987 A19 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 A20 2.09422 -0.00002 -0.00003 -0.00004 -0.00007 2.09415 A21 2.11185 0.00001 0.00003 0.00005 0.00007 2.11192 A22 2.11435 0.00000 0.00000 0.00000 0.00001 2.11435 A23 2.07463 0.00000 -0.00001 -0.00001 -0.00002 2.07460 A24 2.09419 0.00000 0.00000 0.00001 0.00002 2.09421 A25 2.09958 0.00000 -0.00001 0.00000 -0.00001 2.09958 A26 2.09323 0.00000 0.00002 0.00000 0.00001 2.09325 A27 2.09036 0.00000 -0.00001 0.00000 -0.00001 2.09036 A28 1.97776 -0.00002 -0.00004 -0.00010 -0.00014 1.97762 A29 1.90033 0.00000 -0.00001 0.00002 0.00001 1.90034 A30 1.92508 0.00001 0.00003 0.00005 0.00008 1.92516 A31 1.87920 0.00001 0.00002 0.00001 0.00003 1.87922 A32 1.89603 0.00000 -0.00002 -0.00001 -0.00003 1.89601 A33 1.88267 0.00000 0.00002 0.00003 0.00005 1.88272 A34 1.90038 0.00001 -0.00001 0.00004 0.00003 1.90041 A35 1.95668 -0.00001 -0.00005 -0.00007 -0.00012 1.95657 A36 1.87249 0.00000 -0.00001 0.00000 -0.00001 1.87248 A37 1.94528 0.00001 0.00003 0.00002 0.00005 1.94532 A38 1.89115 0.00000 0.00000 0.00002 0.00002 1.89117 A39 1.89537 0.00000 0.00004 -0.00001 0.00003 1.89540 A40 1.92246 0.00000 0.00001 0.00001 0.00001 1.92248 A41 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A42 1.93972 0.00000 0.00002 0.00001 0.00003 1.93975 A43 1.88278 0.00000 0.00000 0.00000 0.00000 1.88278 A44 1.87930 0.00000 -0.00002 -0.00002 -0.00003 1.87927 A45 1.88638 0.00000 -0.00001 0.00000 -0.00001 1.88638 A46 1.92171 0.00000 0.00001 0.00003 0.00004 1.92175 A47 1.93924 0.00000 -0.00002 -0.00003 -0.00005 1.93919 A48 1.96354 -0.00001 -0.00002 -0.00003 -0.00005 1.96349 A49 1.87444 0.00000 0.00001 0.00000 0.00002 1.87445 A50 1.87430 0.00000 0.00001 0.00001 0.00002 1.87432 A51 1.88721 0.00001 0.00001 0.00002 0.00003 1.88724 D1 -2.15084 -0.00001 -0.00007 -0.00039 -0.00046 -2.15129 D2 0.98967 -0.00001 -0.00001 -0.00033 -0.00033 0.98934 D3 -0.00134 0.00000 0.00000 -0.00030 -0.00030 -0.00164 D4 3.13917 0.00000 0.00006 -0.00024 -0.00018 3.13899 D5 2.14831 0.00000 0.00001 -0.00034 -0.00033 2.14798 D6 -0.99437 0.00000 0.00008 -0.00028 -0.00021 -0.99458 D7 3.13972 0.00000 0.00005 -0.00009 -0.00004 3.13968 D8 -0.00342 0.00000 0.00005 0.00015 0.00020 -0.00322 D9 -0.00078 0.00000 -0.00001 -0.00015 -0.00016 -0.00094 D10 3.13927 0.00000 -0.00001 0.00009 0.00007 3.13934 D11 3.13999 0.00000 -0.00003 0.00017 0.00013 3.14012 D12 0.00325 0.00000 0.00003 -0.00001 0.00002 0.00327 D13 -0.00014 0.00000 -0.00003 -0.00006 -0.00009 -0.00023 D14 -3.13688 0.00000 0.00003 -0.00024 -0.00021 -3.13708 D15 -3.13926 0.00000 0.00002 -0.00013 -0.00011 -3.13937 D16 -0.00177 0.00000 -0.00002 0.00000 -0.00002 -0.00179 D17 0.00079 0.00000 0.00002 0.00011 0.00013 0.00092 D18 3.13828 0.00000 -0.00003 0.00024 0.00021 3.13849 D19 -0.00154 0.00000 -0.00004 0.00000 -0.00004 -0.00158 D20 -3.13418 0.00000 -0.00002 0.00000 -0.00002 -3.13420 D21 3.13513 0.00000 -0.00011 0.00018 0.00007 3.13520 D22 0.00248 0.00000 -0.00008 0.00018 0.00010 0.00258 D23 0.00255 0.00000 0.00013 0.00001 0.00014 0.00269 D24 3.12441 0.00000 0.00004 0.00007 0.00011 3.12452 D25 3.13528 0.00000 0.00010 0.00001 0.00012 3.13539 D26 -0.02605 0.00000 0.00002 0.00007 0.00008 -0.02596 D27 -0.00190 0.00000 -0.00014 0.00004 -0.00011 -0.00200 D28 -3.13699 0.00000 -0.00008 -0.00006 -0.00014 -3.13714 D29 -3.12355 0.00000 -0.00006 -0.00002 -0.00007 -3.12362 D30 0.02454 0.00000 0.00001 -0.00011 -0.00011 0.02443 D31 -1.36572 0.00000 -0.00002 0.00002 0.00001 -1.36572 D32 0.72491 0.00000 -0.00003 -0.00002 -0.00004 0.72486 D33 2.78756 0.00000 0.00001 0.00006 0.00008 2.78764 D34 1.75573 0.00000 -0.00011 0.00008 -0.00003 1.75571 D35 -2.43682 0.00000 -0.00011 0.00004 -0.00007 -2.43690 D36 -0.37416 0.00000 -0.00007 0.00012 0.00005 -0.37412 D37 0.00024 0.00000 0.00007 -0.00010 -0.00003 0.00021 D38 -3.13726 0.00000 0.00011 -0.00023 -0.00012 -3.13737 D39 3.13527 0.00000 0.00001 0.00000 0.00000 3.13527 D40 -0.00223 0.00000 0.00005 -0.00013 -0.00008 -0.00231 D41 3.00479 0.00000 -0.00013 -0.00015 -0.00028 3.00452 D42 -1.11773 0.00000 -0.00013 -0.00014 -0.00028 -1.11801 D43 0.96162 0.00000 -0.00012 -0.00019 -0.00031 0.96131 D44 0.90214 0.00000 -0.00010 -0.00012 -0.00023 0.90191 D45 3.06279 0.00000 -0.00011 -0.00012 -0.00022 3.06257 D46 -1.14104 0.00000 -0.00009 -0.00016 -0.00026 -1.14129 D47 -1.13237 0.00000 -0.00013 -0.00016 -0.00029 -1.13266 D48 1.02828 0.00000 -0.00013 -0.00015 -0.00029 1.02800 D49 3.10764 0.00000 -0.00012 -0.00020 -0.00032 3.10732 D50 -3.11132 -0.00001 0.00002 -0.00019 -0.00017 -3.11149 D51 -1.01856 0.00000 0.00003 -0.00019 -0.00017 -1.01873 D52 1.09056 0.00000 0.00003 -0.00019 -0.00015 1.09041 D53 1.00445 0.00000 0.00007 -0.00015 -0.00008 1.00437 D54 3.09720 0.00000 0.00007 -0.00015 -0.00007 3.09713 D55 -1.07686 0.00000 0.00008 -0.00014 -0.00006 -1.07692 D56 -1.08006 0.00000 0.00001 -0.00017 -0.00015 -1.08021 D57 1.01269 0.00000 0.00001 -0.00016 -0.00015 1.01254 D58 3.12182 0.00000 0.00002 -0.00016 -0.00014 3.12168 D59 -3.13341 0.00000 -0.00003 0.00006 0.00003 -3.13338 D60 -1.05896 0.00000 -0.00002 0.00007 0.00005 -1.05891 D61 1.05983 0.00000 -0.00004 0.00005 0.00002 1.05985 D62 -0.99809 0.00000 -0.00005 0.00008 0.00002 -0.99806 D63 1.07637 0.00000 -0.00004 0.00008 0.00004 1.07641 D64 -3.08803 0.00000 -0.00006 0.00007 0.00001 -3.08802 D65 1.08392 0.00000 -0.00002 0.00011 0.00009 1.08401 D66 -3.12481 0.00000 -0.00001 0.00011 0.00011 -3.12470 D67 -1.00602 0.00000 -0.00002 0.00010 0.00008 -1.00595 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.432968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4746 -DE/DX = 0.0 ! ! R2 R(1,27) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,29) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3847 -DE/DX = 0.0 ! ! R6 R(2,26) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.439 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4372 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3727 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.419 -DE/DX = 0.0 ! ! R12 R(5,24) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4212 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3729 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0854 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5707 -DE/DX = 0.0 ! ! R19 R(11,22) 1.0969 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0956 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5345 -DE/DX = 0.0 ! ! R22 R(12,17) 1.5334 -DE/DX = 0.0 ! ! R23 R(12,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R26 R(13,16) 1.0965 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0948 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0972 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,27) 108.9014 -DE/DX = 0.0 ! ! A2 A(2,1,28) 115.1426 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.8949 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.3165 -DE/DX = 0.0 ! ! A5 A(27,1,29) 104.7472 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.3267 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.8957 -DE/DX = 0.0 ! ! A8 A(1,2,26) 114.959 -DE/DX = 0.0 ! ! A9 A(3,2,26) 116.1452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6022 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.2915 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.1062 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7791 -DE/DX = 0.0 ! ! A14 A(3,4,25) 118.8492 -DE/DX = 0.0 ! ! A15 A(5,4,25) 120.3711 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.6742 -DE/DX = 0.0 ! ! A17 A(4,5,24) 120.1575 -DE/DX = 0.0 ! ! A18 A(6,5,24) 119.1663 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9902 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.9999 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1431 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.8675 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9884 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2972 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.9334 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.769 -DE/DX = 0.0 ! ! A28 A(6,11,12) 113.3172 -DE/DX = 0.0 ! ! A29 A(6,11,22) 108.8808 -DE/DX = 0.0 ! ! A30 A(6,11,23) 110.2991 -DE/DX = 0.0 ! ! A31 A(12,11,22) 107.67 -DE/DX = 0.0 ! ! A32 A(12,11,23) 108.6346 -DE/DX = 0.0 ! ! A33 A(22,11,23) 107.869 -DE/DX = 0.0 ! ! A34 A(11,12,13) 108.8838 -DE/DX = 0.0 ! ! A35 A(11,12,17) 112.1096 -DE/DX = 0.0 ! ! A36 A(11,12,21) 107.2856 -DE/DX = 0.0 ! ! A37 A(13,12,17) 111.4562 -DE/DX = 0.0 ! ! A38 A(13,12,21) 108.355 -DE/DX = 0.0 ! ! A39 A(17,12,21) 108.5966 -DE/DX = 0.0 ! ! A40 A(12,13,14) 110.1491 -DE/DX = 0.0 ! ! A41 A(12,13,15) 111.7675 -DE/DX = 0.0 ! ! A42 A(12,13,16) 111.138 -DE/DX = 0.0 ! ! A43 A(14,13,15) 107.8754 -DE/DX = 0.0 ! ! A44 A(14,13,16) 107.676 -DE/DX = 0.0 ! ! A45 A(15,13,16) 108.0818 -DE/DX = 0.0 ! ! A46 A(12,17,18) 110.1061 -DE/DX = 0.0 ! ! A47 A(12,17,19) 111.1103 -DE/DX = 0.0 ! ! A48 A(12,17,20) 112.5024 -DE/DX = 0.0 ! ! A49 A(18,17,19) 107.3974 -DE/DX = 0.0 ! ! A50 A(18,17,20) 107.3896 -DE/DX = 0.0 ! ! A51 A(19,17,20) 108.1293 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -123.2339 -DE/DX = 0.0 ! ! D2 D(27,1,2,26) 56.7039 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -0.0767 -DE/DX = 0.0 ! ! D4 D(28,1,2,26) 179.8611 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 123.0889 -DE/DX = 0.0 ! ! D6 D(29,1,2,26) -56.9734 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.8926 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -0.1961 -DE/DX = 0.0 ! ! D9 D(26,2,3,4) -0.0446 -DE/DX = 0.0 ! ! D10 D(26,2,3,8) 179.8667 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.908 -DE/DX = 0.0 ! ! D12 D(2,3,4,25) 0.1862 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.008 -DE/DX = 0.0 ! ! D14 D(8,3,4,25) -179.7298 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8664 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.1016 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0453 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.8101 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0881 -DE/DX = 0.0 ! ! D20 D(3,4,5,24) -179.5753 -DE/DX = 0.0 ! ! D21 D(25,4,5,6) 179.6295 -DE/DX = 0.0 ! ! D22 D(25,4,5,24) 0.1422 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1459 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.0153 -DE/DX = 0.0 ! ! D25 D(24,5,6,7) 179.6382 -DE/DX = 0.0 ! ! D26 D(24,5,6,11) -1.4924 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1086 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.7365 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -178.9663 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 1.4058 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) -78.2503 -DE/DX = 0.0 ! ! D32 D(5,6,11,22) 41.534 -DE/DX = 0.0 ! ! D33 D(5,6,11,23) 159.7157 -DE/DX = 0.0 ! ! D34 D(7,6,11,12) 100.5962 -DE/DX = 0.0 ! ! D35 D(7,6,11,22) -139.6196 -DE/DX = 0.0 ! ! D36 D(7,6,11,23) -21.4379 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.0137 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -179.7515 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) 179.6375 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.1278 -DE/DX = 0.0 ! ! D41 D(6,11,12,13) 172.1619 -DE/DX = 0.0 ! ! D42 D(6,11,12,17) -64.0415 -DE/DX = 0.0 ! ! D43 D(6,11,12,21) 55.0968 -DE/DX = 0.0 ! ! D44 D(22,11,12,13) 51.6886 -DE/DX = 0.0 ! ! D45 D(22,11,12,17) 175.4852 -DE/DX = 0.0 ! ! D46 D(22,11,12,21) -65.3766 -DE/DX = 0.0 ! ! D47 D(23,11,12,13) -64.8803 -DE/DX = 0.0 ! ! D48 D(23,11,12,17) 58.9163 -DE/DX = 0.0 ! ! D49 D(23,11,12,21) 178.0545 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -178.2653 -DE/DX = 0.0 ! ! D51 D(11,12,13,15) -58.3594 -DE/DX = 0.0 ! ! D52 D(11,12,13,16) 62.4845 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 57.5508 -DE/DX = 0.0 ! ! D54 D(17,12,13,15) 177.4567 -DE/DX = 0.0 ! ! D55 D(17,12,13,16) -61.6993 -DE/DX = 0.0 ! ! D56 D(21,12,13,14) -61.8829 -DE/DX = 0.0 ! ! D57 D(21,12,13,15) 58.023 -DE/DX = 0.0 ! ! D58 D(21,12,13,16) 178.8669 -DE/DX = 0.0 ! ! D59 D(11,12,17,18) -179.5313 -DE/DX = 0.0 ! ! D60 D(11,12,17,19) -60.6737 -DE/DX = 0.0 ! ! D61 D(11,12,17,20) 60.7237 -DE/DX = 0.0 ! ! D62 D(13,12,17,18) -57.1861 -DE/DX = 0.0 ! ! D63 D(13,12,17,19) 61.6716 -DE/DX = 0.0 ! ! D64 D(13,12,17,20) -176.9311 -DE/DX = 0.0 ! ! D65 D(21,12,17,18) 62.1041 -DE/DX = 0.0 ! ! D66 D(21,12,17,19) -179.0382 -DE/DX = 0.0 ! ! D67 D(21,12,17,20) -57.6408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046738 0.502425 0.217392 2 6 0 0.233893 -0.270357 1.441573 3 6 0 1.384044 -0.290829 2.212310 4 6 0 1.417684 -1.134867 3.377334 5 6 0 2.535503 -1.190984 4.172050 6 6 0 3.684449 -0.418505 3.860921 7 6 0 3.661274 0.419383 2.713264 8 6 0 2.552082 0.488979 1.907229 9 1 0 2.560146 1.132770 1.034683 10 1 0 4.542803 1.006019 2.474866 11 6 0 4.883947 -0.474451 4.748020 12 6 0 4.731054 0.382955 6.055141 13 6 0 5.924780 0.100316 6.976938 14 1 0 5.823244 0.665213 7.909571 15 1 0 5.997240 -0.962199 7.233570 16 1 0 6.868066 0.401809 6.506076 17 6 0 4.599259 1.880157 5.751164 18 1 0 4.503156 2.446362 6.683187 19 1 0 5.487366 2.256957 5.228484 20 1 0 3.720128 2.107801 5.137449 21 1 0 3.815497 0.046168 6.561387 22 1 0 5.053576 -1.515134 5.050407 23 1 0 5.773126 -0.132379 4.206964 24 1 0 2.552378 -1.836554 5.044894 25 1 0 0.542755 -1.733055 3.616821 26 1 0 -0.582629 -0.910183 1.779395 27 1 0 -0.948893 1.112067 0.379486 28 1 0 0.766132 1.144447 -0.121445 29 1 0 -0.320842 -0.194713 -0.589275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474641 0.000000 3 C 2.579939 1.384666 0.000000 4 C 3.848440 2.428149 1.439032 0.000000 5 C 5.017462 3.687881 2.444733 1.372677 0.000000 6 C 5.295769 4.216815 2.833034 2.425954 1.419014 7 C 4.470529 3.720198 2.437444 2.808982 2.447182 8 C 3.099935 2.483430 1.437181 2.466768 2.819923 9 H 2.803774 2.746958 2.190127 3.454767 3.904294 10 H 5.139425 4.611240 3.424691 3.894125 3.425859 11 C 6.767018 5.709399 4.325837 3.785486 2.521973 12 C 7.544592 6.475822 5.140409 4.522482 3.292986 13 C 9.028410 7.947569 6.593403 5.898876 4.584981 14 H 9.677438 8.599484 7.285554 6.571941 5.312605 15 H 9.375582 8.200124 6.851669 5.989382 4.626972 16 H 9.347309 8.373365 6.999333 6.469703 5.172598 17 C 7.355683 6.500285 5.251122 4.984763 4.023009 18 H 8.141679 7.285718 6.099985 5.768363 4.838157 19 H 7.669142 6.951761 5.694363 5.611911 4.660241 20 H 6.401053 5.609721 4.446027 4.349040 3.635563 21 H 7.441190 6.256243 4.993997 4.157228 2.979575 22 H 7.310389 6.148374 4.797832 4.020384 2.686499 23 H 7.084524 6.192699 4.823670 4.545673 3.406474 24 H 5.960788 4.562046 3.431880 2.135568 1.085772 25 H 4.111081 2.639428 2.181841 1.086593 2.138496 26 H 2.173129 1.090967 2.106850 2.570048 3.940355 27 H 1.100828 2.106682 3.281761 4.431308 5.641684 28 H 1.089845 2.174391 2.808603 4.226258 5.197982 29 H 1.100838 2.106608 3.280968 4.431743 5.641053 6 7 8 9 10 6 C 0.000000 7 C 1.421165 0.000000 8 C 2.433659 1.372896 0.000000 9 H 3.414400 2.130501 1.084374 0.000000 10 H 2.164991 1.085389 2.133662 2.453797 0.000000 11 C 1.492940 2.536553 3.799459 4.666056 2.734117 12 C 2.559750 3.509116 4.686612 5.520874 3.638957 13 C 3.872702 4.837787 6.101484 6.906310 4.795707 14 H 4.705364 5.633485 6.838104 7.624335 5.593897 15 H 4.125453 5.272444 6.507299 7.391123 5.351123 16 H 4.219618 4.966814 6.307512 7.002043 4.692820 17 C 3.113478 3.498931 4.571887 5.192471 3.391376 18 H 4.104014 4.536266 5.517954 6.116078 4.448160 19 H 3.504117 3.610765 4.772041 5.236447 3.168510 20 H 2.830728 2.954809 3.797267 4.373663 2.996676 21 H 2.743285 3.869255 4.842881 5.770708 4.260275 22 H 2.119430 3.338128 4.489267 5.417991 3.640125 23 H 2.136396 2.644901 4.006244 4.689052 2.410354 24 H 2.166619 3.428615 3.905515 4.989863 4.318223 25 H 3.414362 3.895454 3.449280 4.353189 4.980660 26 H 4.773097 4.544290 3.435172 3.821687 5.515937 27 H 5.994239 5.213441 3.870279 3.569744 5.878826 28 H 5.178671 4.116205 2.781146 2.134305 4.585111 29 H 5.991384 5.209714 3.866996 3.563642 5.872458 11 12 13 14 15 11 C 0.000000 12 C 1.570696 0.000000 13 C 2.526216 1.534464 0.000000 14 H 3.489487 2.170590 1.095090 0.000000 15 H 2.766817 2.191201 1.095467 1.770797 0.000000 16 H 2.792010 2.184152 1.096538 1.769416 1.774289 17 C 2.575175 1.533423 2.535224 2.762779 3.497265 18 H 3.524348 2.168878 2.758847 2.533602 3.762113 19 H 2.838231 2.183404 2.810609 3.136031 3.826657 20 H 2.859048 2.199824 3.503457 3.766804 4.359342 21 H 2.168163 1.099070 2.150509 2.496370 2.495723 22 H 1.096920 2.171693 2.660864 3.677107 2.441810 23 H 1.095626 2.183402 2.783865 3.787871 3.146295 24 H 2.716555 3.270083 4.342506 5.016351 4.173952 25 H 4.659361 5.288170 6.604380 7.215466 6.589879 26 H 6.235868 6.941860 8.389394 9.005339 8.546660 27 H 7.458093 8.062658 9.581096 10.137243 9.976462 28 H 6.579432 7.379071 8.836793 9.502698 9.268155 29 H 7.460214 8.366815 9.815417 10.522340 10.084844 16 17 18 19 20 16 H 0.000000 17 C 2.811207 0.000000 18 H 3.131192 1.094756 0.000000 19 H 2.641996 1.097227 1.766552 0.000000 20 H 3.833153 1.096057 1.765521 1.775857 0.000000 21 H 3.073713 2.152733 2.499728 3.075608 2.507394 22 H 3.014302 3.496493 4.319998 3.801126 3.861518 23 H 2.601954 2.795143 3.793997 2.614209 3.177895 24 H 5.076464 4.301451 4.983263 5.040307 4.114625 25 H 7.274270 5.836604 6.523413 6.554909 5.211543 26 H 8.920520 7.100205 7.821687 7.666279 6.236864 27 H 9.957129 7.760598 8.440488 8.139348 6.740138 28 H 9.039311 7.051360 7.871681 7.221459 6.108201 29 H 10.118311 8.289369 9.117836 8.578594 7.377423 21 22 23 24 25 21 H 0.000000 22 H 2.500713 0.000000 23 H 3.067165 1.772332 0.000000 24 H 2.727612 2.521772 3.738925 0.000000 25 H 4.748363 4.738161 5.501565 2.467527 0.000000 26 H 6.567006 6.544639 6.847897 4.620597 2.306456 27 H 7.877275 8.046697 7.834780 6.536000 4.560709 28 H 7.427321 7.225207 6.740579 6.226404 4.722769 29 H 8.264338 7.901512 7.755271 6.534132 4.561089 26 27 28 29 26 H 0.000000 27 H 2.486642 0.000000 28 H 3.107066 1.786979 0.000000 29 H 2.488177 1.743737 1.787100 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.603103 0.710073 0.216471 2 6 0 -3.568900 -0.328752 0.377191 3 6 0 -2.222841 -0.272346 0.057432 4 6 0 -1.405062 -1.428557 0.312826 5 6 0 -0.065896 -1.422211 0.011435 6 6 0 0.541878 -0.274786 -0.560954 7 6 0 -0.256497 0.872919 -0.816061 8 6 0 -1.597156 0.885212 -0.520552 9 1 0 -2.186149 1.771676 -0.728242 10 1 0 0.209680 1.747854 -1.257916 11 6 0 2.004076 -0.276763 -0.862357 12 6 0 2.900803 -0.048874 0.406907 13 6 0 4.370461 -0.264332 0.021858 14 1 0 5.012599 -0.140538 0.900240 15 1 0 4.541830 -1.268471 -0.381112 16 1 0 4.692760 0.464309 -0.731536 17 6 0 2.680859 1.335822 1.027897 18 1 0 3.326354 1.462669 1.902961 19 1 0 2.932322 2.132430 0.316498 20 1 0 1.647016 1.487809 1.358668 21 1 0 2.621043 -0.812845 1.145850 22 1 0 2.276540 -1.248379 -1.292426 23 1 0 2.240816 0.496402 -1.601658 24 1 0 0.540283 -2.302627 0.202000 25 1 0 -1.866631 -2.311989 0.745474 26 1 0 -3.921593 -1.266588 0.808793 27 1 0 -5.066060 0.906873 1.195635 28 1 0 -4.253515 1.649079 -0.212269 29 1 0 -5.419024 0.307908 -0.403514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5920360 0.4026552 0.3798530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.42460 -10.39337 -10.38554 -10.38272 -10.38220 Alpha occ. eigenvalues -- -10.36185 -10.36066 -10.35449 -10.32725 -10.31968 Alpha occ. eigenvalues -- -10.28470 -10.27844 -1.04369 -0.98653 -0.93648 Alpha occ. eigenvalues -- -0.92748 -0.89838 -0.84356 -0.79673 -0.78729 Alpha occ. eigenvalues -- -0.77499 -0.73847 -0.68914 -0.67103 -0.64952 Alpha occ. eigenvalues -- -0.62773 -0.60247 -0.59594 -0.58863 -0.58430 Alpha occ. eigenvalues -- -0.56735 -0.55849 -0.54778 -0.53633 -0.53101 Alpha occ. eigenvalues -- -0.51663 -0.50363 -0.49243 -0.48125 -0.46437 Alpha occ. eigenvalues -- -0.44786 -0.44449 -0.43036 -0.42666 Alpha virt. eigenvalues -- -0.28571 -0.17074 -0.14546 -0.05681 -0.04930 Alpha virt. eigenvalues -- -0.03565 -0.02186 -0.01547 -0.00513 0.00865 Alpha virt. eigenvalues -- 0.01896 0.02732 0.03063 0.03504 0.04709 Alpha virt. eigenvalues -- 0.05139 0.05467 0.06245 0.07221 0.07831 Alpha virt. eigenvalues -- 0.08520 0.09469 0.10209 0.11732 0.12268 Alpha virt. eigenvalues -- 0.14211 0.16765 0.17034 0.18283 0.19178 Alpha virt. eigenvalues -- 0.25948 0.30249 0.33438 0.33903 0.34773 Alpha virt. eigenvalues -- 0.35659 0.37475 0.37861 0.39784 0.40016 Alpha virt. eigenvalues -- 0.40885 0.41292 0.41911 0.42882 0.43787 Alpha virt. eigenvalues -- 0.44580 0.45759 0.46706 0.50140 0.52178 Alpha virt. eigenvalues -- 0.52800 0.53961 0.54880 0.55598 0.58546 Alpha virt. eigenvalues -- 0.59706 0.59880 0.61725 0.62383 0.65565 Alpha virt. eigenvalues -- 0.67313 0.68219 0.68834 0.69223 0.70632 Alpha virt. eigenvalues -- 0.71369 0.72922 0.74537 0.75272 0.76522 Alpha virt. eigenvalues -- 0.78353 0.78952 0.80057 0.80415 0.81465 Alpha virt. eigenvalues -- 0.82312 0.82905 0.83232 0.84285 0.85028 Alpha virt. eigenvalues -- 0.86835 0.88813 0.90276 0.91217 0.95058 Alpha virt. eigenvalues -- 0.99595 1.00873 1.04257 1.07080 1.08298 Alpha virt. eigenvalues -- 1.13040 1.18388 1.18613 1.23415 1.25865 Alpha virt. eigenvalues -- 1.27426 1.27620 1.29089 1.32516 1.32898 Alpha virt. eigenvalues -- 1.34929 1.35448 1.39262 1.44435 1.50645 Alpha virt. eigenvalues -- 1.54105 1.59054 1.61089 1.65120 1.65765 Alpha virt. eigenvalues -- 1.67498 1.69083 1.72254 1.73153 1.74135 Alpha virt. eigenvalues -- 1.75501 1.77919 1.79660 1.82063 1.84136 Alpha virt. eigenvalues -- 1.85292 1.87272 1.88301 1.89603 1.94682 Alpha virt. eigenvalues -- 1.95670 1.97628 1.98786 1.98948 2.03603 Alpha virt. eigenvalues -- 2.06927 2.08245 2.12904 2.13276 2.14559 Alpha virt. eigenvalues -- 2.15145 2.15824 2.19362 2.21086 2.22074 Alpha virt. eigenvalues -- 2.29853 2.30742 2.34157 2.36619 2.37984 Alpha virt. eigenvalues -- 2.40480 2.45050 2.46629 2.48548 2.56453 Alpha virt. eigenvalues -- 2.59191 2.61523 2.67358 2.69083 2.74702 Alpha virt. eigenvalues -- 2.77724 2.97145 3.21919 3.89093 3.94300 Alpha virt. eigenvalues -- 3.95797 3.98969 4.04036 4.13291 4.15298 Alpha virt. eigenvalues -- 4.18354 4.21986 4.31609 4.46629 4.55818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142111 0.355011 -0.026011 0.005200 -0.000239 0.000007 2 C 0.355011 5.034807 0.511660 -0.040740 0.007421 0.000171 3 C -0.026011 0.511660 4.617220 0.447159 -0.024058 -0.019966 4 C 0.005200 -0.040740 0.447159 5.001054 0.504821 -0.019195 5 C -0.000239 0.007421 -0.024058 0.504821 4.968725 0.497824 6 C 0.000007 0.000171 -0.019966 -0.019195 0.497824 4.660779 7 C 0.000340 0.007329 -0.022904 -0.042780 -0.036804 0.501793 8 C -0.009126 -0.054496 0.468111 -0.048450 -0.040827 -0.023164 9 H 0.004278 -0.008911 -0.039015 0.004499 0.000219 0.003153 10 H 0.000001 -0.000178 0.002964 0.000336 0.004962 -0.036603 11 C 0.000000 -0.000006 0.000253 0.006266 -0.056300 0.362761 12 C 0.000000 0.000000 0.000021 -0.000042 -0.003526 -0.028027 13 C 0.000000 0.000000 0.000000 0.000003 0.000083 0.004103 14 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000124 15 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000056 16 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000104 17 C 0.000000 0.000000 0.000004 -0.000002 -0.000623 -0.004454 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000159 19 H 0.000000 0.000000 0.000000 0.000000 0.000043 -0.001115 20 H 0.000000 -0.000002 -0.000018 -0.000023 0.000370 0.004394 21 H 0.000000 0.000000 -0.000003 -0.000081 0.004723 -0.007102 22 H 0.000000 0.000000 0.000013 0.000098 -0.006281 -0.029995 23 H 0.000000 0.000000 0.000009 -0.000219 0.004566 -0.035283 24 H 0.000002 -0.000161 0.003045 -0.034164 0.363325 -0.038857 25 H 0.000169 -0.006749 -0.043801 0.360054 -0.029868 0.003119 26 H -0.044839 0.356172 -0.036647 -0.006775 0.000405 0.000003 27 H 0.359653 -0.022753 0.000158 -0.000140 0.000004 0.000000 28 H 0.376299 -0.031928 -0.008085 0.000082 0.000006 -0.000004 29 H 0.359614 -0.022760 0.000138 -0.000138 0.000004 0.000000 7 8 9 10 11 12 1 C 0.000340 -0.009126 0.004278 0.000001 0.000000 0.000000 2 C 0.007329 -0.054496 -0.008911 -0.000178 -0.000006 0.000000 3 C -0.022904 0.468111 -0.039015 0.002964 0.000253 0.000021 4 C -0.042780 -0.048450 0.004499 0.000336 0.006266 -0.000042 5 C -0.036804 -0.040827 0.000219 0.004962 -0.056300 -0.003526 6 C 0.501793 -0.023164 0.003153 -0.036603 0.362761 -0.028027 7 C 4.957233 0.507631 -0.029538 0.363237 -0.049296 -0.002426 8 C 0.507631 4.991166 0.355300 -0.035888 0.006842 -0.000197 9 H -0.029538 0.355300 0.512936 -0.004027 -0.000138 0.000000 10 H 0.363237 -0.035888 -0.004027 0.509957 -0.006879 0.000063 11 C -0.049296 0.006842 -0.000138 -0.006879 5.221035 0.336630 12 C -0.002426 -0.000197 0.000000 0.000063 0.336630 4.887950 13 C -0.000052 0.000003 0.000000 -0.000026 -0.047964 0.379173 14 H 0.000000 0.000000 0.000000 0.000000 0.004631 -0.028870 15 H -0.000003 0.000000 0.000000 0.000000 -0.004671 -0.029559 16 H 0.000002 0.000000 0.000000 0.000001 -0.006433 -0.034382 17 C 0.000888 -0.000192 -0.000001 0.000419 -0.052085 0.378415 18 H -0.000036 0.000001 0.000000 -0.000005 0.004817 -0.028247 19 H 0.000348 0.000024 -0.000001 0.000499 -0.005050 -0.035652 20 H 0.002126 0.000158 -0.000004 0.000014 -0.006554 -0.029185 21 H 0.000178 0.000018 0.000000 0.000032 -0.050924 0.381812 22 H 0.003646 -0.000268 0.000003 0.000050 0.360039 -0.027432 23 H -0.004648 0.000313 -0.000007 0.005187 0.360921 -0.027748 24 H 0.004882 0.000269 0.000014 -0.000113 -0.006181 0.000618 25 H 0.000300 0.004215 -0.000105 0.000014 -0.000137 -0.000001 26 H -0.000154 0.005142 -0.000012 0.000002 0.000000 0.000000 27 H -0.000002 0.000016 -0.000137 0.000000 0.000000 0.000000 28 H 0.000149 0.003269 0.005323 0.000005 0.000000 0.000000 29 H -0.000002 0.000025 -0.000139 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 4 C 0.000003 0.000000 0.000000 0.000000 -0.000002 -0.000002 5 C 0.000083 -0.000003 -0.000004 0.000002 -0.000623 -0.000002 6 C 0.004103 -0.000124 0.000056 0.000104 -0.004454 0.000159 7 C -0.000052 0.000000 -0.000003 0.000002 0.000888 -0.000036 8 C 0.000003 0.000000 0.000000 0.000000 -0.000192 0.000001 9 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 10 H -0.000026 0.000000 0.000000 0.000001 0.000419 -0.000005 11 C -0.047964 0.004631 -0.004671 -0.006433 -0.052085 0.004817 12 C 0.379173 -0.028870 -0.029559 -0.034382 0.378415 -0.028247 13 C 5.092921 0.375579 0.372189 0.377280 -0.054540 -0.003461 14 H 0.375579 0.530179 -0.026080 -0.027547 -0.003230 0.003713 15 H 0.372189 -0.026080 0.551395 -0.029215 0.004765 0.000002 16 H 0.377280 -0.027547 -0.029215 0.549817 -0.004916 -0.000246 17 C -0.054540 -0.003230 0.004765 -0.004916 5.116870 0.378710 18 H -0.003461 0.003713 0.000002 -0.000246 0.378710 0.521253 19 H -0.004346 -0.000220 -0.000029 0.004221 0.375290 -0.026815 20 H 0.004840 -0.000036 -0.000173 -0.000018 0.365695 -0.026978 21 H -0.040268 -0.003303 -0.003179 0.005218 -0.045485 -0.003251 22 H -0.005188 0.000053 0.004805 -0.000433 0.005107 -0.000131 23 H -0.003499 -0.000053 -0.000226 0.004211 -0.006688 0.000007 24 H -0.000110 0.000003 0.000007 0.000001 0.000028 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 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 2 C 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000161 3 C 0.000000 -0.000018 -0.000003 0.000013 0.000009 0.003045 4 C 0.000000 -0.000023 -0.000081 0.000098 -0.000219 -0.034164 5 C 0.000043 0.000370 0.004723 -0.006281 0.004566 0.363325 6 C -0.001115 0.004394 -0.007102 -0.029995 -0.035283 -0.038857 7 C 0.000348 0.002126 0.000178 0.003646 -0.004648 0.004882 8 C 0.000024 0.000158 0.000018 -0.000268 0.000313 0.000269 9 H -0.000001 -0.000004 0.000000 0.000003 -0.000007 0.000014 10 H 0.000499 0.000014 0.000032 0.000050 0.005187 -0.000113 11 C -0.005050 -0.006554 -0.050924 0.360039 0.360921 -0.006181 12 C -0.035652 -0.029185 0.381812 -0.027432 -0.027748 0.000618 13 C -0.004346 0.004840 -0.040268 -0.005188 -0.003499 -0.000110 14 H -0.000220 -0.000036 -0.003303 0.000053 -0.000053 0.000003 15 H -0.000029 -0.000173 -0.003179 0.004805 -0.000226 0.000007 16 H 0.004221 -0.000018 0.005218 -0.000433 0.004211 0.000001 17 C 0.375290 0.365695 -0.045485 0.005107 -0.006688 0.000028 18 H -0.026815 -0.026978 -0.003251 -0.000131 0.000007 0.000000 19 H 0.556195 -0.031697 0.005376 -0.000023 0.004681 0.000002 20 H -0.031697 0.580255 -0.002927 -0.000052 -0.000093 -0.000009 21 H 0.005376 -0.002927 0.608430 -0.003386 0.005490 0.001471 22 H -0.000023 -0.000052 -0.003386 0.539090 -0.030721 0.003335 23 H 0.004681 -0.000093 0.005490 -0.030721 0.544543 0.000073 24 H 0.000002 -0.000009 0.001471 0.003335 0.000073 0.511498 25 H 0.000000 0.000000 0.000003 -0.000004 0.000002 -0.004108 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000169 -0.044839 0.359653 0.376299 0.359614 2 C -0.006749 0.356172 -0.022753 -0.031928 -0.022760 3 C -0.043801 -0.036647 0.000158 -0.008085 0.000138 4 C 0.360054 -0.006775 -0.000140 0.000082 -0.000138 5 C -0.029868 0.000405 0.000004 0.000006 0.000004 6 C 0.003119 0.000003 0.000000 -0.000004 0.000000 7 C 0.000300 -0.000154 -0.000002 0.000149 -0.000002 8 C 0.004215 0.005142 0.000016 0.003269 0.000025 9 H -0.000105 -0.000012 -0.000137 0.005323 -0.000139 10 H 0.000014 0.000002 0.000000 0.000005 0.000000 11 C -0.000137 0.000000 0.000000 0.000000 0.000000 12 C -0.000001 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000003 0.000000 0.000000 0.000000 0.000000 22 H -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.004108 -0.000014 0.000000 0.000000 0.000000 25 H 0.509664 0.006356 -0.000010 0.000005 -0.000010 26 H 0.006356 0.500162 -0.001565 0.003675 -0.001521 27 H -0.000010 -0.001565 0.470099 -0.021301 -0.021428 28 H 0.000005 0.003675 -0.021301 0.487234 -0.021214 29 H -0.000010 -0.001521 -0.021428 -0.021214 0.469607 Mulliken charges: 1 1 C -0.522470 2 C -0.083888 3 C 0.169753 4 C -0.136822 5 C -0.158967 6 C 0.205463 7 C -0.161437 8 C -0.129891 9 H 0.196309 10 H 0.195976 11 C -0.371577 12 C -0.089387 13 C -0.446719 14 H 0.175308 15 H 0.159921 16 H 0.162332 17 C -0.453977 18 H 0.180512 19 H 0.158269 20 H 0.139916 21 H 0.147158 22 H 0.187676 23 H 0.179182 24 H 0.195144 25 H 0.200892 26 H 0.219609 27 H 0.237407 28 H 0.206487 29 H 0.237822 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159246 2 C 0.135721 3 C 0.169753 4 C 0.064070 5 C 0.036177 6 C 0.205463 7 C 0.034539 8 C 0.066418 11 C -0.004719 12 C 0.057771 13 C 0.050842 17 C 0.024719 Electronic spatial extent (au): = 3050.0615 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5643 Y= -0.5916 Z= 0.0684 Tot= 6.5913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6547 YY= -61.2776 ZZ= -69.7107 XY= -0.9936 XZ= -3.9549 YZ= -3.3237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.2263 YY= -11.3966 ZZ= -19.8297 XY= -0.9936 XZ= -3.9549 YZ= -3.3237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -149.2364 YYY= -6.8372 ZZZ= 2.5558 XYY= -12.2641 XXY= 6.4224 XXZ= 18.8361 XZZ= -0.1960 YZZ= 2.7383 YYZ= -0.2113 XYZ= 5.5772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2388.8605 YYYY= -423.9539 ZZZZ= -251.7158 XXXY= -36.8736 XXXZ= -47.3030 YYYX= -4.3202 YYYZ= -20.1767 ZZZX= -6.7236 ZZZY= -1.5427 XXYY= -583.5003 XXZZ= -564.5082 YYZZ= -113.5957 XXYZ= -4.7588 YYXZ= -10.7126 ZZXY= 1.8535 N-N= 6.607401701238D+02 E-N=-2.387290742754D+03 KE= 4.625614601095D+02 B after Tr= -0.053523 0.120676 0.043939 Rot= 0.999227 0.025504 -0.003846 0.029667 Ang= 4.51 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,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 C,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 C,12,B12,11,A11,6,D10,0 H,13,B13,12,A12,11,D11,0 H,13,B14,12,A13,11,D12,0 H,13,B15,12,A14,11,D13,0 C,12,B16,11,A15,6,D14,0 H,17,B17,12,A16,11,D15,0 H,17,B18,12,A17,11,D16,0 H,17,B19,12,A18,11,D17,0 H,12,B20,11,A19,6,D18,0 H,11,B21,12,A20,13,D19,0 H,11,B22,12,A21,13,D20,0 H,5,B23,6,A22,7,D21,0 H,4,B24,5,A23,6,D22,0 H,2,B25,1,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.47464065 B2=1.38466621 B3=1.43903201 B4=1.37267674 B5=1.41901448 B6=1.42116498 B7=1.43718076 B8=1.0843744 B9=1.08538867 B10=1.49293984 B11=1.57069592 B12=1.53446364 B13=1.09509017 B14=1.09546691 B15=1.09653845 B16=1.53342316 B17=1.09475612 B18=1.09722694 B19=1.09605658 B20=1.09906975 B21=1.09691968 B22=1.09562573 B23=1.08577216 B24=1.08659267 B25=1.09096704 B26=1.10082751 B27=1.08984518 B28=1.10083844 A1=128.89574493 A2=118.60216967 A3=120.77907811 A4=120.67417451 A5=119.00001319 A6=118.1062389 A7=119.93335035 A8=119.98837697 A9=119.99020439 A10=113.31717163 A11=108.88375651 A12=110.14910273 A13=111.76751033 A14=111.13803076 A15=112.10963595 A16=110.10606025 A17=111.11026585 A18=112.50241649 A19=107.28559115 A20=107.6699556 A21=108.6346191 A22=119.16634508 A23=120.37108557 A24=114.95901914 A25=108.90141951 A26=115.14258266 A27=108.8949499 D1=179.89256516 D2=179.90795659 D3=-0.0880816 D4=0.14589768 D5=-0.00799656 D6=179.81013266 D7=179.63747014 D8=179.0153409 D9=-78.25025302 D10=172.16194888 D11=-178.26534424 D12=-58.35941258 D13=62.48453766 D14=-64.04145758 D15=-179.53133936 D16=-60.67368 D17=60.7236762 D18=55.09676436 D19=51.6886239 D20=-64.88027594 D21=179.63818181 D22=179.62945509 D23=179.93776569 D24=-123.23385878 D25=-0.07665139 D26=123.08887088 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C12H17(1+)\BESSELMAN\26-Dec- 2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H17(+1) ibupr ofen synthesis cation\\1,1\C,-0.0148562788,0.509531411,0.190905734\C,0 .2657754504,-0.2632504144,1.4150867387\C,1.415926091,-0.2837225824,2.1 858233307\C,1.4495665953,-1.1277607688,3.3508473589\C,2.567385448,-1.1 838775747,4.1455632548\C,3.7163312676,-0.4113982231,3.8344342562\C,3.6 931563266,0.4264892708,2.6867769124\C,2.5839642688,0.4960855841,1.8807 420895\H,2.5920286162,1.1398770038,1.0081967222\H,4.5746854108,1.01312 53006,2.448379766\C,4.9158288855,-0.4673448055,4.7215333487\C,4.762935 7995,0.3900612763,6.0286539203\C,5.9566626425,0.1074225415,6.950451196 \H,5.8551259541,0.6723194894,7.8830841499\H,6.0291222402,-0.9550921777 ,7.2070828872\H,6.8999479464,0.4089159954,6.4795891133\C,4.6311414612, 1.887263717,5.7246774648\H,4.535038556,2.4534689587,6.6567004305\H,5.5 192485791,2.2640635552,5.2019972712\H,3.7520099471,2.1149077397,5.1109 625509\H,3.8473795051,0.0532747625,6.5349007241\H,5.0854584704,-1.5080 27495,5.0239207314\H,5.8050085227,-0.1252728166,4.180476905\H,2.584260 1655,-1.8294472932,5.0184069747\H,0.5746371368,-1.725948267,3.59033387 64\H,-0.5507469038,-0.9030759259,1.7529086332\H,-0.917011007,1.1191735 961,0.3529996982\H,0.7980141389,1.1515540882,-0.1479321048\H,-0.288959 4544,-0.1876063466,-0.6157612778\\Version=EM64L-G09RevD.01\State=1-A\H F=-467.2677373\RMSD=5.282e-09\RMSF=8.128e-06\Dipole=-1.8582326,-0.3486 212,-1.7748689\Quadrupole=7.0090603,-12.0794142,5.070354,3.0563734,17. 3818662,-2.7417499\PG=C01 [X(C12H17)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 1 hours 27 minutes 1.1 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 26 06:49:06 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" ------------------------------------- C12H17(+1) ibuprofen synthesis cation ------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.046738464,0.5024248029,0.2173924291 C,0,0.2338932651,-0.2703570225,1.4415734338 C,0,1.3840439057,-0.2908291904,2.2123100258 C,0,1.4176844101,-1.1348673768,3.3773340541 C,0,2.5355032627,-1.1909841827,4.1720499499 C,0,3.6844490823,-0.4185048312,3.8609209514 C,0,3.6612741413,0.4193826627,2.7132636075 C,0,2.5520820836,0.488978976,1.9072287847 H,0,2.5601464309,1.1327703957,1.0346834173 H,0,4.5428032255,1.0060186925,2.4748664611 C,0,4.8839467003,-0.4744514136,4.7480200438 C,0,4.7310536142,0.3829546682,6.0551406155 C,0,5.9247804572,0.1003159334,6.9769378911 H,0,5.8232437688,0.6652128813,7.9095708451 H,0,5.9972400549,-0.9621987857,7.2335695823 H,0,6.8680657611,0.4018093873,6.5060758084 C,0,4.5992592759,1.880157109,5.7511641599 H,0,4.5031563708,2.4463623507,6.6831871257 H,0,5.4873663938,2.2569569471,5.2284839663 H,0,3.7201277618,2.1078011316,5.1374492461 H,0,3.8154973198,0.0461681544,6.5613874193 H,0,5.0535762851,-1.5151341031,5.0504074266 H,0,5.7731263374,-0.1323794247,4.2069636002 H,0,2.5523779802,-1.8365539013,5.0448936698 H,0,0.5427549516,-1.7330548751,3.6168205715 H,0,-0.5826290891,-0.910182534,1.7793953283 H,0,-0.9488931923,1.112066988,0.3794863933 H,0,0.7661319537,1.1444474801,-0.1214454097 H,0,-0.3208416397,-0.1947129547,-0.5892745827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4746 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3847 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.091 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.439 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4372 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3727 calculate D2E/DX2 analytically ! ! R10 R(4,25) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.419 calculate D2E/DX2 analytically ! ! R12 R(5,24) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4212 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.4929 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3729 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5707 calculate D2E/DX2 analytically ! ! R19 R(11,22) 1.0969 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0956 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.5345 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.5334 calculate D2E/DX2 analytically ! ! R23 R(12,21) 1.0991 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.0951 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0955 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.0965 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.0948 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.0972 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 108.9014 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 115.1426 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 108.8949 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 109.3165 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 104.7472 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 109.3267 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 128.8957 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 114.959 calculate D2E/DX2 analytically ! ! A9 A(3,2,26) 116.1452 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.6022 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 123.2915 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.1062 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.7791 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 118.8492 calculate D2E/DX2 analytically ! ! A15 A(5,4,25) 120.3711 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.6742 calculate D2E/DX2 analytically ! ! A17 A(4,5,24) 120.1575 calculate D2E/DX2 analytically ! ! A18 A(6,5,24) 119.1663 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.0 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9902 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.9999 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.1431 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 118.8675 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9884 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2972 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.9334 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.769 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 113.3172 calculate D2E/DX2 analytically ! ! A29 A(6,11,22) 108.8808 calculate D2E/DX2 analytically ! ! A30 A(6,11,23) 110.2991 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 107.67 calculate D2E/DX2 analytically ! ! A32 A(12,11,23) 108.6346 calculate D2E/DX2 analytically ! ! A33 A(22,11,23) 107.869 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 108.8838 calculate D2E/DX2 analytically ! ! A35 A(11,12,17) 112.1096 calculate D2E/DX2 analytically ! ! A36 A(11,12,21) 107.2856 calculate D2E/DX2 analytically ! ! A37 A(13,12,17) 111.4562 calculate D2E/DX2 analytically ! ! A38 A(13,12,21) 108.355 calculate D2E/DX2 analytically ! ! A39 A(17,12,21) 108.5966 calculate D2E/DX2 analytically ! ! A40 A(12,13,14) 110.1491 calculate D2E/DX2 analytically ! ! A41 A(12,13,15) 111.7675 calculate D2E/DX2 analytically ! ! A42 A(12,13,16) 111.138 calculate D2E/DX2 analytically ! ! A43 A(14,13,15) 107.8754 calculate D2E/DX2 analytically ! ! A44 A(14,13,16) 107.676 calculate D2E/DX2 analytically ! ! A45 A(15,13,16) 108.0818 calculate D2E/DX2 analytically ! ! A46 A(12,17,18) 110.1061 calculate D2E/DX2 analytically ! ! A47 A(12,17,19) 111.1103 calculate D2E/DX2 analytically ! ! A48 A(12,17,20) 112.5024 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 107.3974 calculate D2E/DX2 analytically ! ! A50 A(18,17,20) 107.3896 calculate D2E/DX2 analytically ! ! A51 A(19,17,20) 108.1293 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) -123.2339 calculate D2E/DX2 analytically ! ! D2 D(27,1,2,26) 56.7039 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -0.0767 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,26) 179.8611 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 123.0889 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,26) -56.9734 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.8926 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -0.1961 calculate D2E/DX2 analytically ! ! D9 D(26,2,3,4) -0.0446 calculate D2E/DX2 analytically ! ! D10 D(26,2,3,8) 179.8667 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.908 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,25) 0.1862 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -0.008 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,25) -179.7298 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) -179.8664 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) -0.1016 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0453 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 179.8101 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0881 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,24) -179.5753 calculate D2E/DX2 analytically ! ! D21 D(25,4,5,6) 179.6295 calculate D2E/DX2 analytically ! ! D22 D(25,4,5,24) 0.1422 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.1459 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 179.0153 calculate D2E/DX2 analytically ! ! D25 D(24,5,6,7) 179.6382 calculate D2E/DX2 analytically ! ! D26 D(24,5,6,11) -1.4924 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.1086 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -179.7365 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) -178.9663 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 1.4058 calculate D2E/DX2 analytically ! ! D31 D(5,6,11,12) -78.2503 calculate D2E/DX2 analytically ! ! D32 D(5,6,11,22) 41.534 calculate D2E/DX2 analytically ! ! D33 D(5,6,11,23) 159.7157 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,12) 100.5962 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,22) -139.6196 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,23) -21.4379 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,3) 0.0137 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) -179.7515 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,3) 179.6375 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) -0.1278 calculate D2E/DX2 analytically ! ! D41 D(6,11,12,13) 172.1619 calculate D2E/DX2 analytically ! ! D42 D(6,11,12,17) -64.0415 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,21) 55.0968 calculate D2E/DX2 analytically ! ! D44 D(22,11,12,13) 51.6886 calculate D2E/DX2 analytically ! ! D45 D(22,11,12,17) 175.4852 calculate D2E/DX2 analytically ! ! D46 D(22,11,12,21) -65.3766 calculate D2E/DX2 analytically ! ! D47 D(23,11,12,13) -64.8803 calculate D2E/DX2 analytically ! ! D48 D(23,11,12,17) 58.9163 calculate D2E/DX2 analytically ! ! D49 D(23,11,12,21) 178.0545 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) -178.2653 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,15) -58.3594 calculate D2E/DX2 analytically ! ! D52 D(11,12,13,16) 62.4845 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 57.5508 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,15) 177.4567 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,16) -61.6993 calculate D2E/DX2 analytically ! ! D56 D(21,12,13,14) -61.8829 calculate D2E/DX2 analytically ! ! D57 D(21,12,13,15) 58.023 calculate D2E/DX2 analytically ! ! D58 D(21,12,13,16) 178.8669 calculate D2E/DX2 analytically ! ! D59 D(11,12,17,18) -179.5313 calculate D2E/DX2 analytically ! ! D60 D(11,12,17,19) -60.6737 calculate D2E/DX2 analytically ! ! D61 D(11,12,17,20) 60.7237 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,18) -57.1861 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,19) 61.6716 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,20) -176.9311 calculate D2E/DX2 analytically ! ! D65 D(21,12,17,18) 62.1041 calculate D2E/DX2 analytically ! ! D66 D(21,12,17,19) -179.0382 calculate D2E/DX2 analytically ! ! D67 D(21,12,17,20) -57.6408 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046738 0.502425 0.217392 2 6 0 0.233893 -0.270357 1.441573 3 6 0 1.384044 -0.290829 2.212310 4 6 0 1.417684 -1.134867 3.377334 5 6 0 2.535503 -1.190984 4.172050 6 6 0 3.684449 -0.418505 3.860921 7 6 0 3.661274 0.419383 2.713264 8 6 0 2.552082 0.488979 1.907229 9 1 0 2.560146 1.132770 1.034683 10 1 0 4.542803 1.006019 2.474866 11 6 0 4.883947 -0.474451 4.748020 12 6 0 4.731054 0.382955 6.055141 13 6 0 5.924780 0.100316 6.976938 14 1 0 5.823244 0.665213 7.909571 15 1 0 5.997240 -0.962199 7.233570 16 1 0 6.868066 0.401809 6.506076 17 6 0 4.599259 1.880157 5.751164 18 1 0 4.503156 2.446362 6.683187 19 1 0 5.487366 2.256957 5.228484 20 1 0 3.720128 2.107801 5.137449 21 1 0 3.815497 0.046168 6.561387 22 1 0 5.053576 -1.515134 5.050407 23 1 0 5.773126 -0.132379 4.206964 24 1 0 2.552378 -1.836554 5.044894 25 1 0 0.542755 -1.733055 3.616821 26 1 0 -0.582629 -0.910183 1.779395 27 1 0 -0.948893 1.112067 0.379486 28 1 0 0.766132 1.144447 -0.121445 29 1 0 -0.320842 -0.194713 -0.589275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474641 0.000000 3 C 2.579939 1.384666 0.000000 4 C 3.848440 2.428149 1.439032 0.000000 5 C 5.017462 3.687881 2.444733 1.372677 0.000000 6 C 5.295769 4.216815 2.833034 2.425954 1.419014 7 C 4.470529 3.720198 2.437444 2.808982 2.447182 8 C 3.099935 2.483430 1.437181 2.466768 2.819923 9 H 2.803774 2.746958 2.190127 3.454767 3.904294 10 H 5.139425 4.611240 3.424691 3.894125 3.425859 11 C 6.767018 5.709399 4.325837 3.785486 2.521973 12 C 7.544592 6.475822 5.140409 4.522482 3.292986 13 C 9.028410 7.947569 6.593403 5.898876 4.584981 14 H 9.677438 8.599484 7.285554 6.571941 5.312605 15 H 9.375582 8.200124 6.851669 5.989382 4.626972 16 H 9.347309 8.373365 6.999333 6.469703 5.172598 17 C 7.355683 6.500285 5.251122 4.984763 4.023009 18 H 8.141679 7.285718 6.099985 5.768363 4.838157 19 H 7.669142 6.951761 5.694363 5.611911 4.660241 20 H 6.401053 5.609721 4.446027 4.349040 3.635563 21 H 7.441190 6.256243 4.993997 4.157228 2.979575 22 H 7.310389 6.148374 4.797832 4.020384 2.686499 23 H 7.084524 6.192699 4.823670 4.545673 3.406474 24 H 5.960788 4.562046 3.431880 2.135568 1.085772 25 H 4.111081 2.639428 2.181841 1.086593 2.138496 26 H 2.173129 1.090967 2.106850 2.570048 3.940355 27 H 1.100828 2.106682 3.281761 4.431308 5.641684 28 H 1.089845 2.174391 2.808603 4.226258 5.197982 29 H 1.100838 2.106608 3.280968 4.431743 5.641053 6 7 8 9 10 6 C 0.000000 7 C 1.421165 0.000000 8 C 2.433659 1.372896 0.000000 9 H 3.414400 2.130501 1.084374 0.000000 10 H 2.164991 1.085389 2.133662 2.453797 0.000000 11 C 1.492940 2.536553 3.799459 4.666056 2.734117 12 C 2.559750 3.509116 4.686612 5.520874 3.638957 13 C 3.872702 4.837787 6.101484 6.906310 4.795707 14 H 4.705364 5.633485 6.838104 7.624335 5.593897 15 H 4.125453 5.272444 6.507299 7.391123 5.351123 16 H 4.219618 4.966814 6.307512 7.002043 4.692820 17 C 3.113478 3.498931 4.571887 5.192471 3.391376 18 H 4.104014 4.536266 5.517954 6.116078 4.448160 19 H 3.504117 3.610765 4.772041 5.236447 3.168510 20 H 2.830728 2.954809 3.797267 4.373663 2.996676 21 H 2.743285 3.869255 4.842881 5.770708 4.260275 22 H 2.119430 3.338128 4.489267 5.417991 3.640125 23 H 2.136396 2.644901 4.006244 4.689052 2.410354 24 H 2.166619 3.428615 3.905515 4.989863 4.318223 25 H 3.414362 3.895454 3.449280 4.353189 4.980660 26 H 4.773097 4.544290 3.435172 3.821687 5.515937 27 H 5.994239 5.213441 3.870279 3.569744 5.878826 28 H 5.178671 4.116205 2.781146 2.134305 4.585111 29 H 5.991384 5.209714 3.866996 3.563642 5.872458 11 12 13 14 15 11 C 0.000000 12 C 1.570696 0.000000 13 C 2.526216 1.534464 0.000000 14 H 3.489487 2.170590 1.095090 0.000000 15 H 2.766817 2.191201 1.095467 1.770797 0.000000 16 H 2.792010 2.184152 1.096538 1.769416 1.774289 17 C 2.575175 1.533423 2.535224 2.762779 3.497265 18 H 3.524348 2.168878 2.758847 2.533602 3.762113 19 H 2.838231 2.183404 2.810609 3.136031 3.826657 20 H 2.859048 2.199824 3.503457 3.766804 4.359342 21 H 2.168163 1.099070 2.150509 2.496370 2.495723 22 H 1.096920 2.171693 2.660864 3.677107 2.441810 23 H 1.095626 2.183402 2.783865 3.787871 3.146295 24 H 2.716555 3.270083 4.342506 5.016351 4.173952 25 H 4.659361 5.288170 6.604380 7.215466 6.589879 26 H 6.235868 6.941860 8.389394 9.005339 8.546660 27 H 7.458093 8.062658 9.581096 10.137243 9.976462 28 H 6.579432 7.379071 8.836793 9.502698 9.268155 29 H 7.460214 8.366815 9.815417 10.522340 10.084844 16 17 18 19 20 16 H 0.000000 17 C 2.811207 0.000000 18 H 3.131192 1.094756 0.000000 19 H 2.641996 1.097227 1.766552 0.000000 20 H 3.833153 1.096057 1.765521 1.775857 0.000000 21 H 3.073713 2.152733 2.499728 3.075608 2.507394 22 H 3.014302 3.496493 4.319998 3.801126 3.861518 23 H 2.601954 2.795143 3.793997 2.614209 3.177895 24 H 5.076464 4.301451 4.983263 5.040307 4.114625 25 H 7.274270 5.836604 6.523413 6.554909 5.211543 26 H 8.920520 7.100205 7.821687 7.666279 6.236864 27 H 9.957129 7.760598 8.440488 8.139348 6.740138 28 H 9.039311 7.051360 7.871681 7.221459 6.108201 29 H 10.118311 8.289369 9.117836 8.578594 7.377423 21 22 23 24 25 21 H 0.000000 22 H 2.500713 0.000000 23 H 3.067165 1.772332 0.000000 24 H 2.727612 2.521772 3.738925 0.000000 25 H 4.748363 4.738161 5.501565 2.467527 0.000000 26 H 6.567006 6.544639 6.847897 4.620597 2.306456 27 H 7.877275 8.046697 7.834780 6.536000 4.560709 28 H 7.427321 7.225207 6.740579 6.226404 4.722769 29 H 8.264338 7.901512 7.755271 6.534132 4.561089 26 27 28 29 26 H 0.000000 27 H 2.486642 0.000000 28 H 3.107066 1.786979 0.000000 29 H 2.488177 1.743737 1.787100 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.603103 0.710073 0.216471 2 6 0 -3.568900 -0.328752 0.377191 3 6 0 -2.222841 -0.272346 0.057432 4 6 0 -1.405062 -1.428557 0.312826 5 6 0 -0.065896 -1.422211 0.011435 6 6 0 0.541878 -0.274786 -0.560954 7 6 0 -0.256497 0.872919 -0.816061 8 6 0 -1.597156 0.885212 -0.520552 9 1 0 -2.186149 1.771676 -0.728242 10 1 0 0.209680 1.747854 -1.257916 11 6 0 2.004076 -0.276763 -0.862357 12 6 0 2.900803 -0.048874 0.406907 13 6 0 4.370461 -0.264332 0.021858 14 1 0 5.012599 -0.140538 0.900240 15 1 0 4.541830 -1.268471 -0.381112 16 1 0 4.692760 0.464309 -0.731536 17 6 0 2.680859 1.335822 1.027897 18 1 0 3.326354 1.462669 1.902961 19 1 0 2.932322 2.132430 0.316498 20 1 0 1.647016 1.487809 1.358668 21 1 0 2.621043 -0.812845 1.145850 22 1 0 2.276540 -1.248379 -1.292426 23 1 0 2.240816 0.496402 -1.601658 24 1 0 0.540283 -2.302627 0.202000 25 1 0 -1.866631 -2.311989 0.745474 26 1 0 -3.921593 -1.266588 0.808793 27 1 0 -5.066060 0.906873 1.195635 28 1 0 -4.253515 1.649079 -0.212269 29 1 0 -5.419024 0.307908 -0.403514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5920360 0.4026552 0.3798530 Standard basis: 6-31G(d) (6D, 7F) There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.7401701238 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Initial guess from the checkpoint file: "/scratch/webmo-13362/323237/Gau-3858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=269755739. Requested convergence on RMS density matrix=1.00D-08 within 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) = -467.267737313 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 214 NBasis= 214 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 214 NOA= 44 NOB= 44 NVA= 170 NVB= 170 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=269604333. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.31D-15 1.11D-09 XBig12= 4.50D+02 1.76D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.31D-15 1.11D-09 XBig12= 7.36D+01 1.57D+00. 87 vectors produced by pass 2 Test12= 8.31D-15 1.11D-09 XBig12= 6.56D-01 1.11D-01. 87 vectors produced by pass 3 Test12= 8.31D-15 1.11D-09 XBig12= 1.31D-03 3.30D-03. 87 vectors produced by pass 4 Test12= 8.31D-15 1.11D-09 XBig12= 9.66D-07 7.57D-05. 44 vectors produced by pass 5 Test12= 8.31D-15 1.11D-09 XBig12= 7.00D-10 2.68D-06. 3 vectors produced by pass 6 Test12= 8.31D-15 1.11D-09 XBig12= 4.58D-13 7.27D-08. 1 vectors produced by pass 7 Test12= 8.31D-15 1.11D-09 XBig12= 4.21D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 90 vectors. Isotropic polarizability for W= 0.000000 142.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.42460 -10.39337 -10.38554 -10.38272 -10.38220 Alpha occ. eigenvalues -- -10.36185 -10.36066 -10.35449 -10.32725 -10.31968 Alpha occ. eigenvalues -- -10.28470 -10.27844 -1.04369 -0.98653 -0.93648 Alpha occ. eigenvalues -- -0.92748 -0.89838 -0.84356 -0.79673 -0.78729 Alpha occ. eigenvalues -- -0.77499 -0.73847 -0.68914 -0.67103 -0.64952 Alpha occ. eigenvalues -- -0.62773 -0.60247 -0.59594 -0.58863 -0.58430 Alpha occ. eigenvalues -- -0.56735 -0.55849 -0.54778 -0.53633 -0.53101 Alpha occ. eigenvalues -- -0.51663 -0.50363 -0.49243 -0.48125 -0.46437 Alpha occ. eigenvalues -- -0.44786 -0.44449 -0.43036 -0.42666 Alpha virt. eigenvalues -- -0.28571 -0.17074 -0.14546 -0.05681 -0.04930 Alpha virt. eigenvalues -- -0.03565 -0.02186 -0.01547 -0.00513 0.00865 Alpha virt. eigenvalues -- 0.01896 0.02732 0.03063 0.03504 0.04709 Alpha virt. eigenvalues -- 0.05139 0.05467 0.06245 0.07221 0.07831 Alpha virt. eigenvalues -- 0.08520 0.09469 0.10209 0.11732 0.12268 Alpha virt. eigenvalues -- 0.14211 0.16765 0.17034 0.18283 0.19178 Alpha virt. eigenvalues -- 0.25948 0.30249 0.33438 0.33903 0.34773 Alpha virt. eigenvalues -- 0.35659 0.37475 0.37861 0.39784 0.40016 Alpha virt. eigenvalues -- 0.40885 0.41292 0.41911 0.42882 0.43787 Alpha virt. eigenvalues -- 0.44580 0.45759 0.46706 0.50140 0.52178 Alpha virt. eigenvalues -- 0.52800 0.53961 0.54880 0.55598 0.58546 Alpha virt. eigenvalues -- 0.59706 0.59880 0.61725 0.62383 0.65565 Alpha virt. eigenvalues -- 0.67313 0.68219 0.68834 0.69223 0.70632 Alpha virt. eigenvalues -- 0.71369 0.72922 0.74537 0.75272 0.76522 Alpha virt. eigenvalues -- 0.78353 0.78952 0.80057 0.80415 0.81465 Alpha virt. eigenvalues -- 0.82312 0.82905 0.83232 0.84285 0.85028 Alpha virt. eigenvalues -- 0.86835 0.88813 0.90276 0.91217 0.95058 Alpha virt. eigenvalues -- 0.99595 1.00873 1.04257 1.07080 1.08298 Alpha virt. eigenvalues -- 1.13040 1.18388 1.18613 1.23415 1.25865 Alpha virt. eigenvalues -- 1.27426 1.27620 1.29089 1.32516 1.32898 Alpha virt. eigenvalues -- 1.34929 1.35448 1.39262 1.44435 1.50645 Alpha virt. eigenvalues -- 1.54105 1.59054 1.61089 1.65120 1.65765 Alpha virt. eigenvalues -- 1.67498 1.69083 1.72254 1.73153 1.74135 Alpha virt. eigenvalues -- 1.75501 1.77919 1.79660 1.82063 1.84136 Alpha virt. eigenvalues -- 1.85292 1.87272 1.88301 1.89603 1.94682 Alpha virt. eigenvalues -- 1.95670 1.97628 1.98786 1.98948 2.03603 Alpha virt. eigenvalues -- 2.06927 2.08245 2.12904 2.13276 2.14559 Alpha virt. eigenvalues -- 2.15145 2.15824 2.19362 2.21086 2.22074 Alpha virt. eigenvalues -- 2.29853 2.30742 2.34157 2.36619 2.37984 Alpha virt. eigenvalues -- 2.40480 2.45050 2.46629 2.48548 2.56453 Alpha virt. eigenvalues -- 2.59191 2.61523 2.67358 2.69083 2.74702 Alpha virt. eigenvalues -- 2.77724 2.97145 3.21919 3.89093 3.94300 Alpha virt. eigenvalues -- 3.95797 3.98969 4.04036 4.13291 4.15298 Alpha virt. eigenvalues -- 4.18354 4.21986 4.31609 4.46629 4.55818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142111 0.355011 -0.026011 0.005200 -0.000239 0.000007 2 C 0.355011 5.034806 0.511660 -0.040740 0.007421 0.000171 3 C -0.026011 0.511660 4.617220 0.447159 -0.024058 -0.019966 4 C 0.005200 -0.040740 0.447159 5.001054 0.504821 -0.019195 5 C -0.000239 0.007421 -0.024058 0.504821 4.968724 0.497824 6 C 0.000007 0.000171 -0.019966 -0.019195 0.497824 4.660778 7 C 0.000340 0.007329 -0.022904 -0.042780 -0.036804 0.501793 8 C -0.009126 -0.054496 0.468111 -0.048450 -0.040827 -0.023164 9 H 0.004278 -0.008911 -0.039015 0.004499 0.000219 0.003153 10 H 0.000001 -0.000178 0.002964 0.000336 0.004962 -0.036603 11 C 0.000000 -0.000006 0.000253 0.006266 -0.056300 0.362761 12 C 0.000000 0.000000 0.000021 -0.000042 -0.003526 -0.028027 13 C 0.000000 0.000000 0.000000 0.000003 0.000083 0.004103 14 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000124 15 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000056 16 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000104 17 C 0.000000 0.000000 0.000004 -0.000002 -0.000623 -0.004454 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000159 19 H 0.000000 0.000000 0.000000 0.000000 0.000043 -0.001115 20 H 0.000000 -0.000002 -0.000018 -0.000023 0.000370 0.004394 21 H 0.000000 0.000000 -0.000003 -0.000081 0.004723 -0.007102 22 H 0.000000 0.000000 0.000013 0.000098 -0.006281 -0.029995 23 H 0.000000 0.000000 0.000009 -0.000219 0.004566 -0.035283 24 H 0.000002 -0.000161 0.003045 -0.034164 0.363325 -0.038857 25 H 0.000169 -0.006749 -0.043801 0.360054 -0.029868 0.003119 26 H -0.044839 0.356172 -0.036647 -0.006775 0.000405 0.000003 27 H 0.359653 -0.022753 0.000158 -0.000140 0.000004 0.000000 28 H 0.376299 -0.031928 -0.008085 0.000082 0.000006 -0.000004 29 H 0.359614 -0.022760 0.000138 -0.000138 0.000004 0.000000 7 8 9 10 11 12 1 C 0.000340 -0.009126 0.004278 0.000001 0.000000 0.000000 2 C 0.007329 -0.054496 -0.008911 -0.000178 -0.000006 0.000000 3 C -0.022904 0.468111 -0.039015 0.002964 0.000253 0.000021 4 C -0.042780 -0.048450 0.004499 0.000336 0.006266 -0.000042 5 C -0.036804 -0.040827 0.000219 0.004962 -0.056300 -0.003526 6 C 0.501793 -0.023164 0.003153 -0.036603 0.362761 -0.028027 7 C 4.957234 0.507631 -0.029538 0.363237 -0.049296 -0.002426 8 C 0.507631 4.991167 0.355300 -0.035888 0.006842 -0.000197 9 H -0.029538 0.355300 0.512936 -0.004027 -0.000138 0.000000 10 H 0.363237 -0.035888 -0.004027 0.509957 -0.006879 0.000063 11 C -0.049296 0.006842 -0.000138 -0.006879 5.221035 0.336630 12 C -0.002426 -0.000197 0.000000 0.000063 0.336630 4.887950 13 C -0.000052 0.000003 0.000000 -0.000026 -0.047964 0.379173 14 H 0.000000 0.000000 0.000000 0.000000 0.004631 -0.028870 15 H -0.000003 0.000000 0.000000 0.000000 -0.004671 -0.029559 16 H 0.000002 0.000000 0.000000 0.000001 -0.006433 -0.034382 17 C 0.000888 -0.000192 -0.000001 0.000419 -0.052085 0.378415 18 H -0.000036 0.000001 0.000000 -0.000005 0.004817 -0.028247 19 H 0.000348 0.000024 -0.000001 0.000499 -0.005050 -0.035652 20 H 0.002126 0.000158 -0.000004 0.000014 -0.006554 -0.029185 21 H 0.000178 0.000018 0.000000 0.000032 -0.050924 0.381812 22 H 0.003646 -0.000268 0.000003 0.000050 0.360039 -0.027432 23 H -0.004648 0.000313 -0.000007 0.005187 0.360921 -0.027748 24 H 0.004882 0.000269 0.000014 -0.000113 -0.006181 0.000618 25 H 0.000300 0.004215 -0.000105 0.000014 -0.000137 -0.000001 26 H -0.000154 0.005142 -0.000012 0.000002 0.000000 0.000000 27 H -0.000002 0.000016 -0.000137 0.000000 0.000000 0.000000 28 H 0.000149 0.003269 0.005323 0.000005 0.000000 0.000000 29 H -0.000002 0.000025 -0.000139 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 4 C 0.000003 0.000000 0.000000 0.000000 -0.000002 -0.000002 5 C 0.000083 -0.000003 -0.000004 0.000002 -0.000623 -0.000002 6 C 0.004103 -0.000124 0.000056 0.000104 -0.004454 0.000159 7 C -0.000052 0.000000 -0.000003 0.000002 0.000888 -0.000036 8 C 0.000003 0.000000 0.000000 0.000000 -0.000192 0.000001 9 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 10 H -0.000026 0.000000 0.000000 0.000001 0.000419 -0.000005 11 C -0.047964 0.004631 -0.004671 -0.006433 -0.052085 0.004817 12 C 0.379173 -0.028870 -0.029559 -0.034382 0.378415 -0.028247 13 C 5.092921 0.375579 0.372189 0.377280 -0.054540 -0.003461 14 H 0.375579 0.530179 -0.026080 -0.027547 -0.003230 0.003713 15 H 0.372189 -0.026080 0.551395 -0.029215 0.004765 0.000002 16 H 0.377280 -0.027547 -0.029215 0.549817 -0.004916 -0.000246 17 C -0.054540 -0.003230 0.004765 -0.004916 5.116870 0.378710 18 H -0.003461 0.003713 0.000002 -0.000246 0.378710 0.521253 19 H -0.004346 -0.000220 -0.000029 0.004221 0.375290 -0.026815 20 H 0.004840 -0.000036 -0.000173 -0.000018 0.365695 -0.026978 21 H -0.040268 -0.003303 -0.003179 0.005218 -0.045485 -0.003251 22 H -0.005188 0.000053 0.004805 -0.000433 0.005107 -0.000131 23 H -0.003499 -0.000053 -0.000226 0.004211 -0.006688 0.000007 24 H -0.000110 0.000003 0.000007 0.000001 0.000028 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 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 2 C 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000161 3 C 0.000000 -0.000018 -0.000003 0.000013 0.000009 0.003045 4 C 0.000000 -0.000023 -0.000081 0.000098 -0.000219 -0.034164 5 C 0.000043 0.000370 0.004723 -0.006281 0.004566 0.363325 6 C -0.001115 0.004394 -0.007102 -0.029995 -0.035283 -0.038857 7 C 0.000348 0.002126 0.000178 0.003646 -0.004648 0.004882 8 C 0.000024 0.000158 0.000018 -0.000268 0.000313 0.000269 9 H -0.000001 -0.000004 0.000000 0.000003 -0.000007 0.000014 10 H 0.000499 0.000014 0.000032 0.000050 0.005187 -0.000113 11 C -0.005050 -0.006554 -0.050924 0.360039 0.360921 -0.006181 12 C -0.035652 -0.029185 0.381812 -0.027432 -0.027748 0.000618 13 C -0.004346 0.004840 -0.040268 -0.005188 -0.003499 -0.000110 14 H -0.000220 -0.000036 -0.003303 0.000053 -0.000053 0.000003 15 H -0.000029 -0.000173 -0.003179 0.004805 -0.000226 0.000007 16 H 0.004221 -0.000018 0.005218 -0.000433 0.004211 0.000001 17 C 0.375290 0.365695 -0.045485 0.005107 -0.006688 0.000028 18 H -0.026815 -0.026978 -0.003251 -0.000131 0.000007 0.000000 19 H 0.556195 -0.031697 0.005376 -0.000023 0.004681 0.000002 20 H -0.031697 0.580255 -0.002927 -0.000052 -0.000093 -0.000009 21 H 0.005376 -0.002927 0.608430 -0.003386 0.005490 0.001471 22 H -0.000023 -0.000052 -0.003386 0.539090 -0.030721 0.003335 23 H 0.004681 -0.000093 0.005490 -0.030721 0.544543 0.000073 24 H 0.000002 -0.000009 0.001471 0.003335 0.000073 0.511498 25 H 0.000000 0.000000 0.000003 -0.000004 0.000002 -0.004108 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000169 -0.044839 0.359653 0.376299 0.359614 2 C -0.006749 0.356172 -0.022753 -0.031928 -0.022760 3 C -0.043801 -0.036647 0.000158 -0.008085 0.000138 4 C 0.360054 -0.006775 -0.000140 0.000082 -0.000138 5 C -0.029868 0.000405 0.000004 0.000006 0.000004 6 C 0.003119 0.000003 0.000000 -0.000004 0.000000 7 C 0.000300 -0.000154 -0.000002 0.000149 -0.000002 8 C 0.004215 0.005142 0.000016 0.003269 0.000025 9 H -0.000105 -0.000012 -0.000137 0.005323 -0.000139 10 H 0.000014 0.000002 0.000000 0.000005 0.000000 11 C -0.000137 0.000000 0.000000 0.000000 0.000000 12 C -0.000001 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000003 0.000000 0.000000 0.000000 0.000000 22 H -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.004108 -0.000014 0.000000 0.000000 0.000000 25 H 0.509664 0.006356 -0.000010 0.000005 -0.000010 26 H 0.006356 0.500162 -0.001565 0.003675 -0.001521 27 H -0.000010 -0.001565 0.470099 -0.021301 -0.021428 28 H 0.000005 0.003675 -0.021301 0.487234 -0.021214 29 H -0.000010 -0.001521 -0.021428 -0.021214 0.469607 Mulliken charges: 1 1 C -0.522470 2 C -0.083888 3 C 0.169753 4 C -0.136822 5 C -0.158967 6 C 0.205464 7 C -0.161437 8 C -0.129892 9 H 0.196309 10 H 0.195976 11 C -0.371577 12 C -0.089387 13 C -0.446720 14 H 0.175308 15 H 0.159921 16 H 0.162332 17 C -0.453976 18 H 0.180512 19 H 0.158269 20 H 0.139916 21 H 0.147158 22 H 0.187676 23 H 0.179182 24 H 0.195144 25 H 0.200892 26 H 0.219609 27 H 0.237407 28 H 0.206487 29 H 0.237822 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159246 2 C 0.135721 3 C 0.169753 4 C 0.064070 5 C 0.036177 6 C 0.205464 7 C 0.034539 8 C 0.066417 11 C -0.004719 12 C 0.057771 13 C 0.050842 17 C 0.024720 APT charges: 1 1 C -0.316754 2 C 0.790221 3 C -0.629859 4 C 0.360323 5 C -0.378332 6 C 0.716856 7 C -0.372723 8 C 0.307128 9 H 0.063738 10 H 0.069180 11 C -0.304723 12 C 0.306612 13 C 0.044932 14 H -0.026055 15 H -0.007731 16 H -0.005486 17 C 0.001942 18 H 0.009442 19 H -0.003762 20 H -0.029188 21 H -0.064116 22 H 0.009968 23 H 0.002037 24 H 0.070486 25 H 0.063058 26 H 0.048046 27 H 0.116118 28 H 0.041195 29 H 0.117450 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041991 2 C 0.838267 3 C -0.629859 4 C 0.423380 5 C -0.307846 6 C 0.716856 7 C -0.303543 8 C 0.370866 11 C -0.292718 12 C 0.242495 13 C 0.005659 17 C -0.021566 Electronic spatial extent (au): = 3050.0615 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5643 Y= -0.5916 Z= 0.0684 Tot= 6.5913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6547 YY= -61.2776 ZZ= -69.7107 XY= -0.9936 XZ= -3.9549 YZ= -3.3237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.2263 YY= -11.3966 ZZ= -19.8297 XY= -0.9936 XZ= -3.9549 YZ= -3.3237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -149.2364 YYY= -6.8372 ZZZ= 2.5558 XYY= -12.2641 XXY= 6.4224 XXZ= 18.8361 XZZ= -0.1960 YZZ= 2.7383 YYZ= -0.2113 XYZ= 5.5772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2388.8603 YYYY= -423.9539 ZZZZ= -251.7158 XXXY= -36.8735 XXXZ= -47.3030 YYYX= -4.3202 YYYZ= -20.1767 ZZZX= -6.7236 ZZZY= -1.5427 XXYY= -583.5002 XXZZ= -564.5082 YYZZ= -113.5957 XXYZ= -4.7588 YYXZ= -10.7126 ZZXY= 1.8535 N-N= 6.607401701238D+02 E-N=-2.387290744538D+03 KE= 4.625614607696D+02 Exact polarizability: 238.434 -6.045 109.930 -15.991 -10.325 79.674 Approx polarizability: 365.511 -8.726 176.500 -40.540 -24.184 124.088 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 0.0002 0.0006 2.8031 4.4761 23.8431 Low frequencies --- 46.5666 50.5118 65.1819 Diagonal vibrational polarizability: 33.9915137 3.8780747 12.7327174 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1737 50.3949 65.1707 Red. masses -- 3.0306 3.1115 2.9947 Frc consts -- 0.0038 0.0047 0.0075 IR Inten -- 0.4077 0.7280 0.1284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.15 0.08 0.09 0.12 -0.01 -0.07 0.10 2 6 -0.02 -0.01 -0.01 0.05 0.06 0.08 0.03 -0.03 0.07 3 6 -0.01 0.03 0.03 0.03 0.00 -0.02 0.01 -0.01 -0.02 4 6 0.03 0.08 0.14 0.02 0.00 0.00 0.07 0.04 0.01 5 6 0.03 0.09 0.14 0.01 -0.02 -0.02 0.06 0.08 -0.02 6 6 -0.01 0.06 0.04 0.01 -0.05 -0.08 0.00 0.09 -0.08 7 6 -0.04 0.02 -0.04 0.01 -0.07 -0.15 -0.06 0.03 -0.15 8 6 -0.04 0.00 -0.05 0.02 -0.04 -0.12 -0.06 -0.02 -0.12 9 1 -0.06 -0.03 -0.12 0.02 -0.05 -0.16 -0.10 -0.06 -0.16 10 1 -0.06 0.00 -0.10 0.01 -0.10 -0.20 -0.11 0.02 -0.21 11 6 -0.02 0.06 -0.01 0.02 -0.04 -0.03 0.01 0.12 -0.04 12 6 0.05 -0.07 -0.04 -0.03 -0.03 0.01 -0.05 -0.01 0.02 13 6 0.03 0.02 -0.15 0.00 0.16 0.03 -0.05 -0.19 0.14 14 1 0.08 -0.08 -0.18 -0.04 0.15 0.06 -0.11 -0.26 0.19 15 1 0.04 0.07 -0.30 0.12 0.22 -0.06 -0.14 -0.22 0.17 16 1 -0.03 0.12 -0.08 -0.06 0.27 0.11 0.10 -0.24 0.16 17 6 0.04 -0.16 0.14 -0.20 -0.10 0.11 0.06 0.01 0.02 18 1 0.08 -0.24 0.13 -0.22 -0.09 0.12 -0.03 -0.09 0.10 19 1 -0.02 -0.06 0.23 -0.29 -0.02 0.18 0.24 -0.02 0.06 20 1 0.05 -0.23 0.21 -0.22 -0.25 0.12 0.04 0.14 -0.10 21 1 0.11 -0.17 -0.12 0.03 -0.12 -0.06 -0.20 0.01 -0.01 22 1 -0.06 0.09 -0.11 0.06 -0.04 -0.02 0.01 0.16 -0.13 23 1 -0.03 0.11 0.03 0.04 -0.03 -0.02 0.03 0.19 0.03 24 1 0.05 0.12 0.21 0.01 -0.02 0.01 0.10 0.12 0.02 25 1 0.06 0.10 0.21 0.02 0.03 0.06 0.12 0.05 0.08 26 1 0.01 0.02 0.07 0.05 0.10 0.15 0.10 -0.02 0.15 27 1 -0.12 -0.01 -0.19 0.19 0.18 0.16 0.09 -0.01 0.14 28 1 -0.09 -0.09 -0.22 0.07 0.05 0.02 -0.08 -0.09 0.00 29 1 -0.01 -0.17 -0.16 -0.01 0.09 0.24 -0.07 -0.14 0.22 4 5 6 A A A Frequencies -- 120.1857 154.4139 203.2657 Red. masses -- 2.8610 1.1508 2.7754 Frc consts -- 0.0243 0.0162 0.0676 IR Inten -- 0.9841 2.1736 0.0434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.12 -0.01 -0.02 -0.06 -0.10 -0.12 0.12 2 6 0.06 0.02 0.08 0.01 0.01 0.02 0.00 -0.05 -0.13 3 6 0.07 0.06 0.14 0.01 0.01 0.02 0.01 0.08 -0.07 4 6 0.06 0.04 0.08 0.01 0.00 0.00 0.00 0.09 0.00 5 6 0.03 0.00 -0.06 0.00 -0.01 -0.04 0.02 0.09 0.10 6 6 0.01 -0.01 -0.09 0.00 0.00 -0.01 0.03 0.04 0.03 7 6 0.03 0.03 0.01 0.02 0.02 0.05 0.06 0.06 0.02 8 6 0.06 0.06 0.13 0.01 0.02 0.04 0.05 0.10 -0.01 9 1 0.07 0.09 0.22 0.02 0.03 0.07 0.06 0.10 -0.04 10 1 0.02 0.03 0.01 0.02 0.04 0.09 0.09 0.05 0.02 11 6 0.00 -0.02 -0.11 0.00 -0.01 -0.02 0.02 -0.10 -0.02 12 6 -0.08 -0.03 -0.05 -0.01 0.00 -0.01 0.01 -0.06 -0.02 13 6 -0.05 -0.03 0.08 -0.01 0.00 0.01 0.03 -0.01 0.04 14 1 -0.14 -0.04 0.15 -0.02 -0.01 0.02 -0.02 -0.05 0.09 15 1 -0.02 -0.02 0.08 0.00 0.00 0.01 0.07 0.01 0.00 16 1 0.02 -0.02 0.12 0.00 0.00 0.01 0.06 0.03 0.10 17 6 -0.15 -0.03 -0.06 -0.02 0.00 -0.01 -0.10 -0.05 -0.09 18 1 -0.21 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.11 -0.18 19 1 -0.12 -0.03 -0.04 -0.02 0.00 -0.01 -0.30 -0.07 -0.18 20 1 -0.17 -0.05 -0.12 -0.02 -0.01 -0.01 -0.08 -0.17 0.03 21 1 -0.14 -0.03 -0.07 -0.02 0.00 -0.01 0.02 -0.05 -0.01 22 1 0.01 -0.02 -0.10 0.00 -0.01 -0.01 -0.06 -0.16 0.06 23 1 0.03 -0.01 -0.09 0.00 0.00 -0.01 0.08 -0.18 -0.08 24 1 0.02 -0.02 -0.14 -0.01 -0.03 -0.07 0.01 0.10 0.18 25 1 0.08 0.05 0.11 0.00 0.00 0.00 -0.02 0.10 -0.02 26 1 0.07 0.02 0.09 0.03 0.04 0.10 0.08 -0.15 -0.29 27 1 -0.34 -0.21 -0.26 0.37 0.40 0.04 0.08 -0.26 0.24 28 1 0.03 0.01 0.06 -0.12 -0.21 -0.55 -0.23 -0.04 0.18 29 1 0.26 -0.10 -0.43 -0.26 -0.24 0.41 -0.20 -0.10 0.25 7 8 9 A A A Frequencies -- 211.4431 231.6460 252.7579 Red. masses -- 2.9458 1.0634 1.1882 Frc consts -- 0.0776 0.0336 0.0447 IR Inten -- 0.8096 0.0365 1.1137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.13 0.02 0.00 -0.01 0.01 -0.04 0.00 0.01 2 6 0.01 0.07 0.16 0.01 -0.01 -0.02 -0.03 0.00 -0.02 3 6 -0.02 0.10 0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 4 6 -0.06 0.06 -0.06 0.01 0.01 0.00 -0.02 0.01 0.01 5 6 -0.08 -0.04 -0.14 0.01 0.01 0.01 -0.02 -0.01 0.02 6 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.03 0.00 7 6 0.02 -0.01 -0.06 0.01 0.01 0.00 0.00 -0.02 0.00 8 6 0.01 0.05 -0.07 0.01 0.02 0.00 0.00 0.00 0.02 9 1 0.05 0.08 -0.06 0.02 0.02 0.01 0.02 0.02 0.02 10 1 0.06 -0.03 -0.05 0.02 0.00 0.00 0.01 -0.03 -0.01 11 6 0.04 -0.07 0.08 0.00 0.00 0.00 0.01 -0.02 -0.03 12 6 0.07 0.00 0.06 -0.01 -0.01 0.00 0.02 0.00 -0.03 13 6 0.07 0.04 0.00 -0.02 0.00 -0.03 0.05 0.05 0.03 14 1 0.10 0.13 -0.04 0.06 0.49 -0.15 -0.03 -0.15 0.12 15 1 0.10 0.02 0.06 0.07 -0.16 0.42 0.08 0.15 -0.19 16 1 -0.01 0.01 -0.06 -0.18 -0.30 -0.40 0.12 0.23 0.23 17 6 0.09 0.01 0.04 -0.02 -0.02 0.02 0.03 -0.01 -0.02 18 1 0.15 0.03 -0.01 -0.22 -0.14 0.19 -0.31 -0.21 0.26 19 1 0.04 0.00 0.01 0.22 0.00 0.13 0.51 -0.02 0.14 20 1 0.11 0.01 0.10 -0.09 0.06 -0.21 -0.07 0.20 -0.45 21 1 0.12 0.01 0.09 0.00 -0.01 0.00 0.01 -0.01 -0.05 22 1 0.04 -0.11 0.15 0.00 0.00 -0.01 0.01 -0.02 -0.02 23 1 0.09 -0.13 0.03 0.00 0.00 0.01 -0.02 -0.03 -0.05 24 1 -0.14 -0.10 -0.21 0.01 0.01 0.02 -0.03 -0.02 0.03 25 1 -0.09 0.08 -0.06 0.00 0.01 0.00 -0.03 0.01 0.01 26 1 0.15 0.10 0.33 0.01 -0.02 -0.05 -0.03 -0.01 -0.05 27 1 -0.35 -0.17 -0.06 0.03 -0.03 0.03 0.00 -0.01 0.03 28 1 -0.31 -0.09 -0.03 -0.02 0.00 0.02 -0.05 0.01 0.02 29 1 0.01 -0.36 -0.07 -0.02 -0.01 0.03 -0.06 0.01 0.04 10 11 12 A A A Frequencies -- 293.0767 308.5482 362.0553 Red. masses -- 2.5334 2.7478 2.7550 Frc consts -- 0.1282 0.1541 0.2128 IR Inten -- 3.1481 0.2274 0.2050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.02 0.05 -0.01 -0.01 0.10 0.00 -0.03 2 6 -0.08 0.01 0.05 0.07 0.04 0.14 0.00 -0.08 0.01 3 6 -0.08 -0.05 0.01 0.00 -0.05 -0.15 0.00 -0.03 0.08 4 6 -0.02 -0.02 -0.01 0.01 -0.03 -0.08 0.03 0.00 -0.01 5 6 -0.01 0.03 -0.01 0.02 0.04 0.04 0.00 0.11 -0.08 6 6 0.01 0.04 0.01 0.01 0.07 0.12 -0.04 0.14 -0.04 7 6 -0.06 0.01 0.03 0.03 0.10 0.16 -0.10 0.10 -0.09 8 6 -0.08 -0.05 0.01 -0.03 -0.03 -0.13 -0.08 0.01 0.05 9 1 -0.09 -0.06 0.01 -0.06 -0.08 -0.21 -0.15 -0.02 0.09 10 1 -0.12 0.05 0.05 0.07 0.14 0.29 -0.19 0.12 -0.15 11 6 0.04 0.05 -0.06 -0.02 -0.01 0.04 -0.01 -0.15 0.11 12 6 0.11 -0.06 -0.08 0.00 -0.04 0.00 0.01 -0.09 0.09 13 6 0.19 0.03 0.14 -0.02 -0.03 -0.04 0.01 0.04 -0.01 14 1 0.02 0.33 0.22 0.01 -0.12 -0.05 0.06 0.07 -0.05 15 1 0.40 -0.05 0.42 -0.05 0.00 -0.13 0.10 0.09 -0.08 16 1 0.23 -0.10 0.02 -0.02 0.03 0.01 -0.13 0.13 0.01 17 6 0.00 -0.08 -0.08 -0.10 -0.02 -0.07 0.03 -0.03 -0.04 18 1 0.06 0.05 -0.15 -0.29 0.01 0.07 -0.03 0.03 0.00 19 1 -0.18 -0.06 -0.13 0.06 -0.06 -0.05 0.13 -0.13 -0.11 20 1 0.01 -0.21 0.01 -0.17 0.00 -0.31 0.01 0.06 -0.14 21 1 0.09 -0.08 -0.11 0.01 -0.03 0.01 0.08 -0.06 0.15 22 1 -0.01 0.09 -0.19 -0.11 -0.03 0.03 -0.18 -0.29 0.33 23 1 -0.01 0.12 0.00 0.00 -0.03 0.03 0.22 -0.35 -0.03 24 1 0.00 0.03 -0.02 0.05 0.05 0.03 0.07 0.14 -0.15 25 1 0.03 -0.05 -0.02 0.00 -0.04 -0.11 0.10 -0.05 -0.03 26 1 -0.12 0.05 0.10 0.14 0.15 0.44 -0.05 -0.10 -0.07 27 1 -0.08 0.11 -0.05 -0.18 0.02 -0.13 0.13 0.09 -0.03 28 1 0.02 0.03 -0.03 0.05 -0.03 -0.04 0.22 -0.05 -0.04 29 1 -0.02 0.08 -0.05 0.21 -0.13 -0.16 0.06 0.10 -0.02 13 14 15 A A A Frequencies -- 386.5817 403.7062 418.1911 Red. masses -- 2.3146 2.6609 2.0075 Frc consts -- 0.2038 0.2555 0.2068 IR Inten -- 0.7654 0.1473 0.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.02 0.02 0.01 -0.03 0.02 0.00 2 6 -0.03 0.02 0.00 -0.05 -0.03 -0.08 -0.04 0.00 0.03 3 6 0.00 0.02 0.07 -0.01 0.00 0.05 -0.04 -0.05 -0.02 4 6 -0.01 -0.02 -0.07 0.05 0.07 0.19 0.01 -0.02 -0.02 5 6 0.02 0.01 0.01 -0.03 -0.06 -0.19 0.02 0.06 0.02 6 6 0.03 0.01 0.03 0.02 0.00 -0.02 0.03 0.03 -0.05 7 6 -0.02 -0.06 -0.11 0.02 0.04 0.12 0.00 0.02 0.01 8 6 0.01 0.01 0.07 -0.03 -0.07 -0.12 -0.01 -0.03 0.03 9 1 0.04 0.04 0.14 -0.09 -0.17 -0.38 -0.01 -0.02 0.08 10 1 -0.06 -0.09 -0.21 0.02 0.09 0.21 -0.05 0.06 0.03 11 6 0.06 0.09 0.10 0.04 0.01 0.03 0.04 -0.11 -0.07 12 6 0.11 0.01 0.07 0.05 0.02 0.03 0.04 0.14 -0.08 13 6 0.07 -0.10 -0.08 0.03 -0.04 -0.03 0.04 -0.07 -0.02 14 1 0.20 -0.27 -0.15 0.09 -0.12 -0.07 0.02 -0.18 0.01 15 1 -0.14 -0.10 -0.18 -0.07 -0.05 -0.07 -0.15 -0.13 0.05 16 1 0.08 -0.10 -0.08 0.05 -0.05 -0.04 0.24 -0.18 -0.04 17 6 -0.14 0.02 -0.04 -0.05 0.02 0.00 -0.04 0.07 0.11 18 1 -0.37 0.23 0.10 -0.15 0.09 0.06 -0.08 -0.10 0.17 19 1 -0.16 0.01 -0.06 -0.06 0.03 0.01 -0.09 0.26 0.32 20 1 -0.25 -0.15 -0.29 -0.10 -0.06 -0.09 -0.06 -0.11 0.14 21 1 0.14 0.01 0.09 0.06 0.02 0.04 0.03 0.14 -0.08 22 1 0.08 0.15 -0.03 0.05 0.01 0.03 -0.01 -0.27 0.28 23 1 0.04 0.18 0.20 0.06 0.02 0.05 0.09 -0.37 -0.33 24 1 0.01 0.00 0.02 -0.07 -0.12 -0.35 0.04 0.08 0.05 25 1 -0.02 -0.07 -0.18 0.13 0.16 0.46 0.06 -0.05 -0.03 26 1 -0.05 -0.01 -0.07 -0.07 -0.04 -0.13 -0.06 0.03 0.07 27 1 -0.02 0.04 0.00 0.08 -0.08 0.09 -0.07 0.05 -0.02 28 1 -0.06 0.01 -0.04 0.01 0.07 0.14 -0.02 0.01 -0.02 29 1 -0.05 -0.02 0.02 -0.11 0.16 0.04 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 454.0557 524.7444 567.3261 Red. masses -- 3.3701 2.6586 3.1022 Frc consts -- 0.4094 0.4313 0.5883 IR Inten -- 1.2233 9.2609 5.4709 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.10 -0.01 -0.08 0.03 -0.01 0.03 -0.02 -0.01 2 6 0.10 -0.11 0.00 0.05 0.11 -0.06 -0.12 -0.14 0.08 3 6 0.05 0.11 0.02 0.11 0.02 0.17 -0.09 0.10 0.15 4 6 -0.10 0.05 0.00 0.04 -0.12 -0.03 -0.02 0.12 -0.11 5 6 -0.12 -0.07 0.00 0.04 -0.03 -0.02 0.02 0.06 0.01 6 6 -0.11 -0.03 0.10 0.00 0.09 0.18 0.15 0.01 0.10 7 6 -0.05 0.00 -0.02 0.01 0.03 -0.03 0.05 -0.08 0.06 8 6 -0.04 0.12 -0.05 0.02 -0.06 -0.05 0.00 -0.02 -0.06 9 1 -0.04 0.10 -0.14 -0.13 -0.23 -0.33 0.08 -0.05 -0.43 10 1 0.04 -0.08 -0.10 -0.05 -0.07 -0.28 -0.03 -0.14 -0.16 11 6 -0.11 0.02 0.02 -0.08 -0.01 0.01 0.12 -0.01 -0.07 12 6 0.07 0.08 -0.10 -0.03 0.02 -0.08 -0.05 0.00 -0.01 13 6 0.11 -0.04 0.02 -0.02 0.01 0.02 -0.08 0.01 0.00 14 1 -0.01 -0.07 0.12 -0.11 0.04 0.08 -0.05 0.02 -0.03 15 1 0.06 -0.09 0.12 0.03 0.00 0.07 -0.08 0.02 -0.02 16 1 0.32 -0.12 0.03 0.06 -0.01 0.03 -0.13 0.02 -0.01 17 6 -0.03 0.02 0.03 0.01 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.09 -0.05 0.08 0.03 -0.12 -0.01 0.06 -0.06 -0.03 19 1 -0.09 0.15 0.16 0.01 0.03 0.06 0.03 -0.01 0.00 20 1 -0.06 -0.14 0.01 0.02 -0.02 0.04 0.03 0.06 0.05 21 1 0.09 0.07 -0.09 -0.03 0.01 -0.08 -0.10 -0.01 -0.04 22 1 -0.13 0.01 0.02 -0.20 -0.08 0.09 0.12 -0.01 -0.05 23 1 -0.25 -0.02 -0.06 -0.11 -0.11 -0.11 0.10 0.00 -0.06 24 1 -0.17 -0.11 -0.07 0.07 -0.07 -0.31 -0.15 -0.09 -0.13 25 1 -0.23 0.11 -0.04 -0.01 -0.22 -0.30 -0.04 0.00 -0.38 26 1 0.16 -0.16 -0.06 -0.02 0.07 -0.20 -0.10 -0.20 -0.04 27 1 0.22 -0.03 -0.02 -0.02 -0.11 0.06 0.01 0.20 -0.06 28 1 0.32 -0.14 -0.01 -0.29 0.13 0.03 0.35 -0.14 -0.02 29 1 0.17 0.00 -0.02 -0.08 -0.10 0.07 -0.02 0.18 -0.07 19 20 21 A A A Frequencies -- 633.5022 714.3347 764.2094 Red. masses -- 6.6659 3.4352 3.4968 Frc consts -- 1.5762 1.0328 1.2032 IR Inten -- 2.5744 2.9598 32.2487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 0.06 -0.02 -0.01 0.11 -0.04 -0.01 2 6 0.02 0.05 -0.02 0.09 0.08 -0.04 0.11 0.11 -0.07 3 6 0.01 0.10 -0.05 0.08 0.06 0.14 0.00 -0.03 -0.10 4 6 0.28 0.15 -0.11 -0.09 -0.07 -0.06 -0.08 0.08 0.07 5 6 0.31 -0.20 0.00 -0.04 0.03 0.12 -0.10 0.06 -0.05 6 6 -0.01 -0.11 0.04 -0.04 -0.06 -0.18 0.11 0.06 0.12 7 6 -0.27 -0.16 0.12 -0.07 0.05 0.13 -0.12 -0.13 0.01 8 6 -0.28 0.19 0.00 -0.11 -0.02 -0.06 -0.09 -0.06 0.11 9 1 -0.19 0.24 -0.02 -0.25 -0.17 -0.30 -0.10 -0.06 0.18 10 1 -0.15 -0.22 0.13 -0.13 0.07 0.11 -0.29 -0.10 -0.11 11 6 -0.03 -0.05 0.02 0.08 -0.05 -0.15 0.20 0.02 -0.01 12 6 0.01 0.00 0.01 0.03 -0.04 0.12 -0.01 0.02 -0.05 13 6 0.01 0.00 0.00 0.05 -0.02 0.00 -0.08 0.02 0.01 14 1 0.00 0.00 0.01 0.22 -0.02 -0.12 -0.06 0.00 -0.01 15 1 0.02 0.00 0.00 0.01 0.01 -0.09 -0.13 0.01 0.00 16 1 0.01 0.00 0.00 -0.12 0.02 -0.04 -0.09 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.06 0.05 0.01 -0.05 -0.03 18 1 0.00 0.00 0.01 -0.02 0.20 0.04 0.03 -0.12 -0.04 19 1 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.01 0.01 20 1 0.00 -0.01 0.00 -0.02 0.11 0.00 0.02 -0.06 0.00 21 1 0.02 0.01 0.03 -0.02 -0.04 0.09 -0.07 0.01 -0.08 22 1 -0.06 -0.11 0.14 0.21 0.02 -0.22 0.13 -0.04 0.10 23 1 0.00 -0.15 -0.07 0.15 0.06 -0.01 0.20 -0.06 -0.10 24 1 0.26 -0.24 0.03 -0.05 0.04 0.18 -0.26 -0.08 -0.19 25 1 0.17 0.22 -0.09 -0.18 -0.10 -0.23 -0.11 0.07 0.03 26 1 0.02 0.05 -0.01 0.03 0.04 -0.20 0.09 0.19 0.06 27 1 -0.03 0.02 0.00 0.07 -0.16 0.03 0.13 -0.33 0.07 28 1 -0.12 0.09 -0.01 -0.17 0.07 0.01 -0.24 0.10 0.02 29 1 -0.03 0.03 0.00 0.08 -0.19 0.07 0.13 -0.27 0.11 22 23 24 A A A Frequencies -- 803.7178 822.6030 836.6174 Red. masses -- 2.2260 1.2517 4.3438 Frc consts -- 0.8472 0.4990 1.7913 IR Inten -- 23.2755 1.2260 5.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.01 0.03 0.05 -0.02 -0.01 2 6 0.01 0.02 0.00 0.01 0.01 0.03 0.02 0.06 -0.03 3 6 0.02 0.04 0.11 -0.01 -0.01 -0.04 -0.01 0.01 0.03 4 6 -0.02 -0.01 -0.10 -0.01 -0.01 -0.06 0.06 0.21 -0.10 5 6 -0.01 0.03 -0.01 -0.01 -0.01 -0.05 0.00 0.20 -0.07 6 6 -0.01 -0.03 -0.09 0.01 0.01 0.02 -0.01 -0.01 -0.02 7 6 0.00 -0.03 0.03 0.01 0.01 0.04 0.01 -0.20 0.06 8 6 -0.02 -0.06 -0.06 0.02 0.02 0.08 0.07 -0.24 0.03 9 1 0.03 0.01 0.09 -0.09 -0.16 -0.41 0.22 -0.12 0.15 10 1 0.06 0.12 0.39 -0.10 -0.15 -0.37 -0.07 -0.08 0.23 11 6 0.04 0.05 0.16 -0.01 -0.02 -0.01 -0.24 -0.03 0.01 12 6 0.00 0.07 -0.09 0.00 -0.01 0.00 -0.03 -0.06 0.03 13 6 -0.08 0.03 0.00 0.01 0.00 0.00 0.10 -0.03 -0.02 14 1 -0.23 -0.01 0.11 0.01 0.00 0.00 0.03 0.03 0.02 15 1 -0.11 -0.02 0.10 0.01 0.00 -0.01 0.23 -0.01 -0.02 16 1 0.14 -0.04 0.02 0.00 0.00 0.00 0.08 0.02 0.02 17 6 0.02 -0.10 -0.07 0.00 0.01 0.01 -0.02 0.08 0.05 18 1 0.01 -0.22 -0.05 0.00 0.01 0.00 0.00 0.13 0.03 19 1 -0.01 0.02 0.05 0.00 0.01 0.00 0.01 0.01 -0.01 20 1 0.02 -0.22 -0.04 0.00 0.03 0.01 -0.01 0.17 0.05 21 1 0.09 0.08 -0.03 0.00 0.00 0.01 0.02 -0.05 0.05 22 1 0.08 0.02 0.26 -0.02 0.00 -0.06 -0.32 0.00 -0.11 23 1 0.06 -0.04 0.07 -0.02 0.02 0.02 -0.30 0.04 0.07 24 1 0.08 0.19 0.47 0.07 0.12 0.31 -0.08 0.17 0.01 25 1 0.07 0.11 0.23 0.11 0.17 0.45 0.21 0.14 -0.12 26 1 -0.05 -0.06 -0.22 -0.07 -0.11 -0.31 0.01 0.07 -0.01 27 1 -0.01 -0.01 -0.01 -0.16 0.15 -0.08 0.09 -0.21 0.05 28 1 -0.04 0.01 -0.02 -0.03 -0.04 -0.11 -0.12 0.06 0.03 29 1 0.04 -0.08 0.02 0.14 -0.20 -0.02 0.04 -0.14 0.08 25 26 27 A A A Frequencies -- 879.0751 885.3788 897.9718 Red. masses -- 1.3301 1.5799 1.4722 Frc consts -- 0.6056 0.7297 0.6994 IR Inten -- 0.9381 26.2288 14.5411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 -0.01 -0.02 -0.06 -0.01 -0.01 -0.01 2 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.01 0.02 0.06 0.00 0.01 0.01 4 6 0.01 0.01 -0.02 -0.03 -0.05 -0.07 -0.02 -0.01 -0.02 5 6 0.01 0.02 0.01 -0.02 -0.04 -0.06 -0.01 -0.03 0.00 6 6 -0.02 -0.03 -0.07 0.03 0.04 0.10 0.00 0.01 0.00 7 6 0.01 0.02 0.06 -0.01 0.00 -0.04 0.01 -0.03 0.02 8 6 0.02 0.01 0.08 -0.02 0.02 -0.03 0.03 -0.01 0.01 9 1 -0.08 -0.15 -0.36 0.01 0.09 0.19 0.05 -0.01 -0.06 10 1 -0.09 -0.14 -0.37 0.03 0.06 0.12 0.01 -0.05 -0.02 11 6 -0.02 -0.01 0.05 0.05 -0.04 -0.04 -0.05 0.14 -0.07 12 6 0.01 0.03 -0.01 -0.03 -0.04 -0.02 0.03 0.03 0.06 13 6 -0.02 0.02 -0.01 0.02 -0.02 0.00 0.00 0.00 0.03 14 1 -0.09 -0.02 0.05 0.07 0.02 -0.04 0.14 0.02 -0.08 15 1 -0.07 -0.02 0.06 0.09 0.01 -0.06 -0.04 0.02 -0.04 16 1 0.10 -0.03 0.01 -0.08 0.03 0.00 -0.14 0.02 -0.02 17 6 0.01 -0.03 -0.02 -0.03 0.06 0.03 0.03 -0.06 0.02 18 1 0.00 -0.08 -0.01 0.03 -0.01 -0.01 -0.06 0.29 0.03 19 1 -0.01 0.02 0.03 0.02 0.06 0.04 -0.04 -0.24 -0.21 20 1 0.01 -0.09 -0.02 0.01 0.16 0.09 -0.03 -0.10 -0.18 21 1 0.10 0.05 0.05 -0.07 -0.02 -0.01 -0.15 -0.12 -0.16 22 1 0.07 0.04 -0.01 -0.06 -0.01 -0.17 -0.10 -0.12 0.47 23 1 -0.01 0.06 0.12 0.01 0.03 0.02 0.01 -0.26 -0.47 24 1 0.01 0.04 0.04 0.11 0.16 0.46 0.00 0.00 0.13 25 1 0.01 -0.02 -0.09 0.06 0.12 0.38 -0.01 0.06 0.11 26 1 0.11 0.19 0.51 0.07 0.12 0.33 0.04 0.04 0.11 27 1 0.23 -0.21 0.10 0.23 -0.19 0.10 0.07 -0.04 0.03 28 1 0.03 0.06 0.16 0.04 0.06 0.15 0.04 0.00 0.05 29 1 -0.20 0.24 0.03 -0.20 0.25 0.03 -0.06 0.09 0.00 28 29 30 A A A Frequencies -- 937.4259 950.5149 974.6698 Red. masses -- 1.7147 1.3871 1.4843 Frc consts -- 0.8878 0.7384 0.8308 IR Inten -- 4.9779 8.3990 0.0845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 6 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 0.00 9 1 -0.02 -0.02 -0.09 -0.01 -0.03 -0.12 0.01 -0.01 0.00 10 1 0.00 -0.02 -0.04 0.01 -0.03 -0.02 0.00 -0.01 0.00 11 6 0.05 0.06 0.08 0.03 0.06 0.06 -0.02 0.01 0.00 12 6 -0.14 -0.03 -0.05 -0.05 -0.04 -0.05 -0.06 0.07 0.05 13 6 0.11 0.00 -0.07 0.04 -0.10 -0.02 0.10 0.02 0.07 14 1 -0.05 -0.05 0.06 -0.02 0.22 -0.02 0.55 -0.10 -0.24 15 1 0.09 -0.06 0.06 0.57 0.06 -0.18 -0.24 0.04 -0.13 16 1 0.35 -0.09 -0.05 -0.31 0.20 0.11 -0.17 -0.05 -0.12 17 6 -0.09 0.01 0.05 0.01 0.06 -0.03 -0.05 -0.07 -0.09 18 1 0.17 -0.02 -0.14 -0.07 -0.10 0.06 0.13 -0.50 -0.16 19 1 0.18 -0.28 -0.18 -0.11 0.29 0.19 0.10 0.06 0.12 20 1 0.03 0.58 0.15 -0.01 -0.19 0.03 0.06 0.06 0.18 21 1 0.01 -0.24 -0.21 -0.33 0.15 0.05 -0.22 0.21 0.13 22 1 0.07 -0.02 0.26 0.00 -0.01 0.21 -0.02 0.00 0.01 23 1 0.14 -0.08 -0.04 0.11 -0.07 -0.04 -0.04 0.01 -0.02 24 1 -0.01 -0.03 -0.02 -0.01 -0.03 -0.03 0.00 0.00 -0.01 25 1 -0.04 -0.03 -0.05 -0.04 -0.02 -0.05 0.01 0.01 0.00 26 1 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 29 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1003.9782 1007.6369 1012.1686 Red. masses -- 1.3697 1.8097 1.3549 Frc consts -- 0.8134 1.0826 0.8178 IR Inten -- 0.4082 38.0223 0.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.16 0.01 0.03 -0.01 0.00 -0.01 2 6 0.00 -0.01 -0.02 0.12 -0.03 -0.02 0.01 0.00 0.01 3 6 0.01 0.00 0.00 0.12 0.02 -0.04 0.01 0.00 0.01 4 6 0.02 0.03 0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.07 5 6 -0.02 -0.03 -0.10 -0.05 0.05 0.00 0.02 -0.02 0.06 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 7 6 0.01 0.02 0.08 -0.05 -0.07 0.03 0.02 0.07 0.08 8 6 -0.01 -0.02 -0.06 0.00 -0.04 0.02 -0.01 -0.07 -0.07 9 1 0.07 0.11 0.28 -0.06 -0.09 0.01 0.07 0.13 0.54 10 1 -0.10 -0.16 -0.40 -0.11 -0.01 0.08 -0.18 -0.14 -0.54 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.01 0.00 -0.02 0.00 0.01 -0.03 0.01 0.01 15 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 20 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 21 1 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 22 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 0.03 23 1 0.00 0.00 -0.01 0.03 0.01 0.01 0.03 0.01 0.02 24 1 0.13 0.22 0.55 -0.05 0.05 -0.04 -0.12 -0.19 -0.29 25 1 -0.11 -0.19 -0.49 -0.06 0.03 0.02 0.03 0.20 0.35 26 1 0.02 -0.01 -0.01 0.49 -0.17 -0.04 0.01 -0.03 -0.06 27 1 -0.07 0.06 -0.02 -0.12 0.47 -0.06 0.03 -0.01 0.01 28 1 0.01 -0.03 -0.05 0.33 -0.17 -0.01 0.02 0.00 0.02 29 1 0.05 -0.03 -0.02 -0.15 0.41 -0.21 -0.04 0.05 0.00 34 35 36 A A A Frequencies -- 1014.9018 1075.4175 1097.9225 Red. masses -- 2.5842 1.7870 1.6560 Frc consts -- 1.5683 1.2177 1.1761 IR Inten -- 0.3300 0.0446 35.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 -0.05 -0.13 -0.02 0.06 -0.02 2 6 0.00 -0.01 0.00 0.04 0.07 0.19 0.03 -0.06 0.02 3 6 0.01 0.00 -0.01 -0.01 -0.03 -0.07 0.05 -0.06 0.01 4 6 0.01 0.18 -0.04 0.01 0.01 0.03 0.03 0.05 -0.02 5 6 0.02 -0.18 0.03 0.00 0.00 -0.01 -0.03 0.07 -0.02 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.08 0.04 7 6 -0.01 0.16 -0.10 0.00 0.00 0.00 0.01 0.04 -0.02 8 6 0.04 -0.16 0.09 0.00 0.00 0.00 -0.03 0.03 -0.01 9 1 -0.28 -0.40 0.00 -0.01 -0.01 -0.03 -0.24 -0.09 0.09 10 1 -0.19 0.39 0.13 0.00 0.00 0.01 0.13 -0.02 -0.02 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 14 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.16 0.04 -0.08 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.10 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.05 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.25 0.04 19 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.19 -0.16 20 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.14 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.26 -0.03 -0.24 22 1 0.02 0.00 0.00 0.01 0.00 0.00 0.43 0.08 -0.01 23 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.45 0.05 0.01 24 1 -0.17 -0.26 0.32 0.01 0.02 0.05 -0.13 0.02 0.01 25 1 -0.29 0.26 -0.21 -0.03 -0.05 -0.14 0.18 -0.03 -0.03 26 1 0.06 -0.02 0.02 -0.14 -0.23 -0.62 -0.05 -0.04 0.02 27 1 -0.03 0.05 -0.01 0.36 -0.17 0.10 -0.03 -0.01 -0.01 28 1 0.02 -0.01 -0.01 0.07 0.11 0.30 -0.17 0.12 -0.01 29 1 0.00 0.02 -0.02 -0.32 0.25 0.10 -0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1127.4115 1138.2511 1183.0709 Red. masses -- 2.1468 1.9718 1.7073 Frc consts -- 1.6077 1.5052 1.4080 IR Inten -- 118.0331 9.6697 91.4690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.12 -0.04 0.01 -0.06 0.02 2 6 0.02 -0.02 0.00 0.05 -0.15 0.04 -0.01 0.08 -0.03 3 6 0.01 -0.02 0.01 0.07 -0.08 0.01 -0.03 -0.01 0.01 4 6 0.00 -0.01 0.00 0.01 0.05 -0.02 0.02 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.06 0.02 0.01 -0.02 0.02 0.00 6 6 0.08 0.01 0.05 0.01 -0.02 -0.01 0.06 -0.05 0.00 7 6 -0.01 0.00 -0.02 0.03 -0.02 0.01 0.01 0.04 -0.02 8 6 -0.02 0.03 -0.01 -0.02 0.05 -0.01 -0.03 0.02 0.00 9 1 -0.06 0.01 0.04 -0.19 -0.05 0.06 -0.15 -0.04 0.05 10 1 0.00 0.05 0.06 0.28 -0.16 -0.02 0.02 0.04 -0.02 11 6 -0.05 -0.02 -0.10 -0.01 0.07 -0.03 -0.04 0.02 0.00 12 6 -0.10 0.10 0.17 0.06 -0.07 0.03 0.14 0.03 0.03 13 6 0.05 -0.02 -0.13 -0.03 0.01 0.00 -0.06 -0.07 0.00 14 1 -0.35 0.06 0.16 -0.07 -0.02 0.03 -0.14 0.13 0.04 15 1 0.35 -0.06 0.11 -0.06 -0.01 0.05 0.20 0.00 -0.04 16 1 0.39 0.05 0.09 0.02 -0.01 0.01 -0.21 0.12 0.12 17 6 0.02 -0.08 -0.03 -0.04 0.04 -0.04 -0.10 0.00 -0.02 18 1 -0.03 -0.08 0.01 0.04 -0.20 -0.05 0.15 -0.24 -0.16 19 1 -0.01 -0.08 -0.04 0.06 0.16 0.13 0.19 -0.05 0.02 20 1 0.00 -0.18 -0.05 0.03 0.08 0.14 0.03 0.29 0.19 21 1 -0.08 0.29 0.37 0.20 -0.07 0.08 0.21 -0.05 -0.02 22 1 0.31 0.01 0.12 -0.30 -0.05 0.07 0.13 0.02 0.12 23 1 0.03 0.08 0.03 0.23 -0.07 -0.10 -0.32 -0.02 -0.14 24 1 -0.11 -0.03 0.10 -0.32 -0.13 0.12 -0.24 -0.11 0.10 25 1 0.06 -0.03 0.03 0.05 0.03 -0.03 0.33 -0.18 -0.01 26 1 0.00 -0.01 0.01 -0.10 -0.10 0.06 0.04 0.07 -0.04 27 1 -0.01 0.00 0.00 -0.06 -0.08 -0.01 0.04 0.07 0.01 28 1 -0.07 0.05 0.00 -0.40 0.28 -0.02 0.20 -0.14 0.01 29 1 0.00 0.00 0.00 -0.04 -0.05 0.08 0.02 0.05 -0.07 40 41 42 A A A Frequencies -- 1195.5137 1220.0621 1243.7243 Red. masses -- 1.4675 1.3818 1.3965 Frc consts -- 1.2357 1.2119 1.2728 IR Inten -- 3.9716 100.3948 6.8320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.02 0.01 -0.03 0.01 0.00 -0.01 0.00 2 6 0.02 -0.09 0.03 -0.03 0.03 -0.01 -0.01 0.00 0.00 3 6 0.02 0.03 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 4 6 -0.04 -0.01 0.01 0.00 0.04 -0.02 -0.03 0.00 0.01 5 6 0.03 0.00 0.00 0.02 0.02 -0.01 0.03 0.03 -0.02 6 6 0.00 0.02 -0.01 -0.13 0.00 0.04 0.03 -0.04 0.02 7 6 -0.03 -0.02 0.01 0.04 -0.02 0.00 0.00 0.01 -0.01 8 6 0.04 -0.02 0.00 -0.02 -0.03 0.01 -0.01 0.00 0.00 9 1 0.25 0.10 -0.09 -0.33 -0.21 0.16 -0.15 -0.08 0.07 10 1 -0.31 0.14 0.03 0.56 -0.31 -0.01 -0.03 0.04 0.00 11 6 0.00 -0.02 0.00 0.05 0.01 -0.04 -0.03 0.02 -0.01 12 6 0.08 0.06 0.00 0.02 0.04 0.01 -0.01 -0.11 0.06 13 6 -0.03 -0.06 0.00 -0.01 -0.03 -0.01 0.00 0.05 -0.01 14 1 -0.08 0.12 0.01 -0.06 0.05 0.01 -0.01 -0.11 0.02 15 1 0.19 0.01 -0.06 0.10 0.00 -0.01 -0.12 -0.02 0.09 16 1 -0.17 0.10 0.09 -0.03 0.04 0.05 0.13 -0.07 -0.06 17 6 -0.06 -0.03 0.01 -0.02 -0.02 0.01 0.01 0.07 -0.06 18 1 0.10 -0.08 -0.10 0.04 -0.02 -0.04 -0.07 -0.15 0.03 19 1 0.12 -0.14 -0.06 0.05 -0.08 -0.03 -0.04 0.29 0.18 20 1 0.00 0.20 0.08 0.00 0.08 0.02 0.03 -0.12 0.10 21 1 0.11 0.06 0.01 0.09 0.09 0.10 0.00 -0.30 -0.13 22 1 0.12 0.02 -0.01 0.06 0.02 -0.05 0.45 0.03 0.27 23 1 -0.18 0.01 -0.03 0.18 -0.03 -0.04 -0.34 -0.03 -0.16 24 1 0.35 0.18 -0.15 0.33 0.21 -0.16 0.27 0.18 -0.11 25 1 -0.41 0.18 0.02 -0.20 0.15 0.00 -0.21 0.10 0.02 26 1 -0.01 -0.08 0.03 -0.08 0.05 0.00 -0.04 0.02 0.00 27 1 -0.04 -0.09 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 28 1 -0.22 0.16 -0.01 0.10 -0.07 0.01 0.01 -0.01 0.00 29 1 -0.02 -0.06 0.07 0.00 0.03 -0.02 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1255.5068 1301.7499 1306.8421 Red. masses -- 1.9482 1.4967 1.4174 Frc consts -- 1.8093 1.4943 1.4262 IR Inten -- 0.3975 10.1947 44.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.04 0.05 -0.03 -0.01 -0.01 0.01 2 6 -0.01 0.01 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 3 6 0.02 -0.01 0.00 -0.11 0.13 -0.03 0.02 -0.02 0.00 4 6 -0.06 -0.03 0.03 -0.02 -0.03 0.02 0.01 0.02 -0.01 5 6 0.05 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.00 6 6 0.22 0.00 -0.08 0.01 -0.02 -0.01 -0.06 -0.04 0.00 7 6 0.06 -0.02 0.00 0.04 0.01 -0.01 -0.02 0.02 0.01 8 6 -0.08 0.04 0.00 -0.02 -0.04 0.02 0.03 0.00 0.00 9 1 -0.45 -0.16 0.15 -0.29 -0.19 0.14 0.10 0.04 -0.05 10 1 0.11 -0.04 -0.02 0.04 0.01 -0.02 -0.09 0.04 -0.02 11 6 -0.07 -0.01 0.06 0.02 0.01 0.01 0.13 0.02 0.04 12 6 -0.01 0.03 -0.02 0.00 0.00 0.01 0.00 -0.02 0.06 13 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.05 14 1 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.15 -0.04 0.07 15 1 -0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.04 0.11 16 1 -0.01 0.00 -0.01 0.03 0.00 0.00 0.15 0.00 0.00 17 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.01 0.07 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 19 1 -0.01 -0.09 -0.06 0.00 -0.01 -0.01 0.01 -0.02 -0.01 20 1 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 -0.03 0.03 21 1 -0.13 0.10 0.01 -0.06 0.04 0.04 -0.28 0.14 0.13 22 1 -0.48 -0.03 -0.16 -0.13 0.00 -0.07 -0.40 0.02 -0.32 23 1 -0.19 0.00 0.03 -0.09 -0.04 -0.07 -0.52 -0.19 -0.40 24 1 0.02 -0.02 -0.01 0.22 0.10 -0.09 0.02 0.02 -0.03 25 1 -0.50 0.18 0.03 0.34 -0.24 0.01 0.04 0.00 -0.02 26 1 -0.12 0.05 0.00 0.61 -0.27 -0.03 -0.12 0.05 0.01 27 1 0.00 0.05 -0.01 -0.03 -0.09 -0.03 0.00 0.01 0.01 28 1 0.03 -0.04 0.01 -0.20 0.15 -0.01 0.05 -0.03 0.00 29 1 0.00 0.04 -0.03 0.00 -0.04 0.08 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 1353.9242 1372.2891 1381.3286 Red. masses -- 1.2923 1.3819 1.4006 Frc consts -- 1.3957 1.5333 1.5746 IR Inten -- 78.3055 7.9594 27.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.03 -0.01 -0.03 0.03 0.00 2 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 3 6 0.03 0.01 -0.01 -0.06 -0.04 0.03 -0.05 -0.05 0.03 4 6 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 5 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 6 6 0.01 -0.06 0.02 0.00 0.08 -0.03 0.02 0.02 -0.01 7 6 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.03 -0.01 8 6 0.02 0.02 -0.01 -0.05 -0.03 0.02 -0.04 -0.01 0.01 9 1 -0.12 -0.06 0.05 0.26 0.15 -0.11 0.20 0.13 -0.09 10 1 -0.22 0.12 0.00 0.35 -0.17 -0.02 0.22 -0.09 -0.02 11 6 0.02 0.05 -0.01 0.03 -0.02 0.02 -0.02 0.02 0.00 12 6 -0.10 -0.02 -0.05 -0.08 0.05 0.04 0.04 -0.10 -0.08 13 6 0.01 -0.02 0.04 0.01 -0.03 0.01 0.00 0.04 0.00 14 1 0.11 0.01 -0.04 0.05 0.06 -0.03 -0.03 -0.10 0.04 15 1 0.03 0.03 -0.10 0.09 0.00 -0.05 -0.11 0.01 0.03 16 1 -0.11 -0.03 -0.03 -0.05 0.02 0.04 -0.01 -0.06 -0.09 17 6 0.02 -0.01 0.02 0.02 0.01 -0.03 -0.02 -0.02 0.04 18 1 -0.04 0.05 0.06 -0.05 -0.10 0.04 0.02 0.15 -0.01 19 1 -0.09 -0.02 -0.04 -0.05 0.04 -0.01 0.01 -0.04 0.02 20 1 -0.01 0.00 -0.07 0.01 -0.13 -0.01 -0.01 0.18 0.00 21 1 0.73 0.14 0.43 0.42 -0.31 -0.14 -0.14 0.48 0.46 22 1 -0.03 0.02 0.01 -0.02 0.03 -0.13 0.25 0.04 0.13 23 1 -0.10 -0.09 -0.20 -0.29 -0.05 -0.13 -0.12 -0.03 -0.08 24 1 0.06 0.05 -0.05 -0.16 -0.13 0.08 -0.06 -0.04 0.03 25 1 0.09 -0.05 0.00 -0.21 0.11 0.01 -0.15 0.08 0.01 26 1 -0.12 0.04 0.01 0.31 -0.11 -0.03 0.26 -0.08 -0.03 27 1 -0.03 0.02 -0.01 0.09 -0.05 0.05 0.15 -0.04 0.08 28 1 0.00 -0.01 0.00 0.02 0.01 -0.01 0.05 0.00 -0.01 29 1 -0.02 0.03 0.01 0.07 -0.09 -0.04 0.11 -0.11 -0.09 49 50 51 A A A Frequencies -- 1398.8285 1425.6546 1434.3095 Red. masses -- 1.2916 2.2951 1.2445 Frc consts -- 1.4890 2.7484 1.5084 IR Inten -- 134.7305 14.0848 4.5196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 -0.05 -0.06 0.03 -0.01 0.00 0.00 3 6 -0.03 -0.04 0.02 0.06 0.18 -0.08 0.01 0.01 -0.01 4 6 -0.04 0.04 -0.01 0.09 -0.08 0.01 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 -0.03 0.02 0.00 0.00 0.00 6 6 0.01 -0.08 0.02 -0.04 0.17 -0.05 0.00 0.01 0.00 7 6 0.00 0.02 -0.01 0.05 -0.09 0.02 0.00 0.00 0.00 8 6 0.01 0.02 -0.01 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 -0.05 -0.01 0.01 -0.22 -0.16 0.11 -0.01 -0.01 0.00 10 1 -0.10 0.08 -0.01 -0.05 -0.04 0.03 0.00 0.00 0.00 11 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 12 6 -0.01 0.03 0.01 0.00 -0.02 0.00 0.02 -0.02 -0.01 13 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.10 0.02 0.02 14 1 0.01 0.03 -0.01 -0.05 -0.03 0.04 0.34 -0.12 -0.26 15 1 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.42 0.11 -0.02 16 1 0.01 0.01 0.02 -0.05 0.01 -0.02 0.40 -0.20 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.08 0.04 18 1 0.01 -0.03 0.00 -0.04 0.06 0.01 0.16 -0.32 -0.04 19 1 0.00 0.00 -0.01 -0.01 0.04 0.05 0.09 -0.24 -0.26 20 1 0.00 -0.04 -0.01 0.02 0.07 0.04 -0.11 -0.30 -0.11 21 1 0.00 -0.09 -0.11 0.01 0.05 0.07 -0.04 0.06 0.06 22 1 -0.16 -0.03 -0.01 0.25 0.05 0.00 0.05 0.01 0.01 23 1 0.17 0.02 0.06 -0.26 -0.02 -0.08 -0.02 -0.01 -0.02 24 1 0.20 0.12 -0.09 -0.27 -0.16 0.12 -0.03 -0.02 0.01 25 1 0.09 -0.03 -0.01 -0.01 -0.03 0.02 -0.01 0.00 0.00 26 1 0.00 0.00 0.00 -0.38 0.07 0.06 -0.01 0.00 0.00 27 1 0.54 -0.04 0.30 0.35 -0.08 0.20 0.02 -0.01 0.01 28 1 0.15 -0.05 -0.01 0.13 -0.03 -0.01 0.02 0.00 0.00 29 1 0.39 -0.30 -0.38 0.25 -0.24 -0.21 0.01 -0.02 -0.01 52 53 54 A A A Frequencies -- 1454.6500 1471.7811 1473.1506 Red. masses -- 1.2250 1.0514 1.4128 Frc consts -- 1.5272 1.3418 1.8065 IR Inten -- 3.0072 17.6115 178.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.01 -0.08 0.02 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.09 -0.02 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.05 -0.06 0.03 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.05 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 0.02 9 1 0.01 0.00 0.00 -0.01 0.00 0.03 0.12 0.08 -0.05 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.07 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.28 0.03 0.24 0.00 0.00 0.00 0.02 -0.02 -0.01 15 1 -0.34 -0.09 0.02 0.00 0.00 0.00 0.03 0.01 -0.01 16 1 -0.35 0.13 -0.06 0.00 0.00 0.00 0.01 -0.02 -0.01 17 6 -0.01 0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.42 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 19 1 0.06 -0.29 -0.35 0.00 0.00 0.00 -0.01 0.01 0.01 20 1 -0.12 -0.37 -0.12 0.00 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.02 0.03 0.00 0.00 0.00 0.01 0.01 0.01 22 1 0.06 0.02 0.01 -0.01 0.00 0.00 0.03 0.01 0.00 23 1 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.08 0.00 -0.01 24 1 0.01 0.01 0.00 -0.02 -0.01 0.01 0.19 0.08 -0.08 25 1 0.01 0.00 0.00 -0.02 0.01 0.01 0.14 -0.04 -0.02 26 1 -0.02 0.01 0.00 0.05 0.02 0.08 -0.27 0.14 0.02 27 1 0.00 0.02 0.00 -0.01 0.42 -0.12 0.15 0.52 -0.04 28 1 -0.01 0.01 0.00 0.20 0.22 0.64 -0.49 0.19 0.16 29 1 0.00 0.01 -0.01 0.00 -0.48 0.26 0.09 0.26 -0.28 55 56 57 A A A Frequencies -- 1498.4996 1512.7546 1516.9431 Red. masses -- 2.7684 1.0577 1.0858 Frc consts -- 3.6627 1.4261 1.4720 IR Inten -- 35.8369 1.9178 4.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 0.06 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.12 -0.05 0.05 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.21 0.09 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.03 0.02 0.01 0.00 0.00 0.02 0.01 0.00 7 6 -0.19 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.18 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.11 -0.20 0.10 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 0.21 -0.19 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.03 0.00 0.03 -0.05 0.00 0.04 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 -0.03 0.01 14 1 0.00 0.02 0.00 0.19 -0.12 -0.15 0.02 0.43 -0.08 15 1 -0.01 0.00 -0.01 -0.01 -0.19 0.45 -0.23 0.04 -0.23 16 1 0.00 0.00 0.01 -0.05 0.34 0.29 0.26 0.01 0.14 17 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.01 -0.02 18 1 -0.01 0.00 0.01 0.10 -0.19 -0.02 -0.29 -0.05 0.22 19 1 0.02 -0.02 -0.02 -0.37 0.09 -0.02 -0.01 -0.12 -0.16 20 1 0.00 -0.02 0.02 -0.05 0.24 -0.30 0.11 0.02 0.31 21 1 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.06 0.03 0.01 22 1 0.03 0.02 -0.03 0.13 0.14 -0.18 0.20 0.20 -0.28 23 1 0.02 -0.03 -0.02 0.14 -0.19 -0.13 0.19 -0.29 -0.20 24 1 -0.40 -0.29 0.20 -0.01 -0.01 0.01 0.02 0.00 0.00 25 1 -0.07 -0.10 0.05 0.00 0.00 0.00 0.05 -0.03 0.00 26 1 -0.06 0.00 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 27 1 0.20 0.27 0.03 0.00 0.01 0.00 -0.01 -0.02 0.00 28 1 -0.39 0.14 0.04 -0.01 0.00 0.00 0.03 -0.01 0.00 29 1 0.13 0.15 -0.26 0.00 0.00 -0.01 -0.01 -0.01 0.02 58 59 60 A A A Frequencies -- 1518.6702 1524.7304 1535.1646 Red. masses -- 1.7624 1.0955 1.0568 Frc consts -- 2.3949 1.5006 1.4675 IR Inten -- 28.7489 4.5194 5.6698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.06 0.06 -0.04 0.01 0.02 -0.01 0.00 0.01 0.00 4 6 -0.12 0.04 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.01 -0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.09 0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.10 0.07 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 8 6 -0.01 -0.07 0.03 0.00 -0.02 0.01 -0.01 -0.01 0.01 9 1 0.22 0.05 -0.07 0.05 0.00 -0.02 0.02 0.01 -0.01 10 1 0.40 -0.21 -0.01 0.10 -0.05 0.00 0.01 0.00 -0.01 11 6 -0.02 -0.01 0.02 0.04 0.00 -0.04 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.02 -0.01 13 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.03 -0.01 14 1 -0.02 -0.14 0.04 0.06 0.39 -0.10 0.12 0.31 -0.14 15 1 0.09 0.01 0.03 -0.24 -0.01 -0.11 -0.25 -0.09 0.06 16 1 -0.08 -0.04 -0.08 0.23 0.09 0.21 0.17 0.21 0.28 17 6 0.00 -0.01 0.00 0.02 0.01 0.01 -0.04 0.00 0.01 18 1 0.07 0.05 -0.06 -0.03 -0.21 0.08 0.32 0.29 -0.28 19 1 0.04 0.04 0.07 -0.33 0.00 -0.11 0.42 0.08 0.25 20 1 -0.03 -0.02 -0.06 0.00 0.20 -0.13 -0.11 -0.31 -0.13 21 1 0.03 -0.02 -0.01 -0.02 0.04 0.05 0.03 0.00 0.04 22 1 0.02 0.04 -0.06 -0.17 -0.22 0.34 0.02 0.01 -0.01 23 1 -0.03 -0.05 -0.04 -0.24 0.31 0.21 -0.01 -0.02 -0.02 24 1 0.21 0.05 -0.07 0.03 0.01 -0.01 -0.01 0.00 0.00 25 1 0.39 -0.23 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 26 1 -0.36 0.13 0.03 -0.06 0.02 0.01 -0.01 0.00 0.00 27 1 -0.14 -0.17 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 28 1 0.29 -0.10 -0.03 0.03 -0.01 0.00 -0.01 0.00 0.00 29 1 -0.10 -0.10 0.16 -0.01 -0.01 0.02 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 1536.2154 1557.3835 1617.5836 Red. masses -- 1.0507 4.1092 3.3041 Frc consts -- 1.4609 5.8722 5.0938 IR Inten -- 14.6294 3.2703 50.4991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 0.05 0.00 2 6 0.01 0.00 0.00 -0.01 0.03 -0.01 0.29 -0.05 -0.04 3 6 0.00 0.00 0.00 0.00 -0.20 0.07 -0.24 0.02 0.04 4 6 -0.01 0.00 0.00 -0.18 0.14 -0.01 -0.04 -0.03 0.02 5 6 0.00 0.00 0.00 0.05 -0.15 0.04 0.13 0.05 -0.05 6 6 0.00 0.00 -0.01 -0.02 0.26 -0.09 -0.10 0.00 0.02 7 6 0.00 0.00 0.00 -0.01 -0.15 0.06 0.12 -0.04 -0.01 8 6 0.00 0.00 0.00 0.15 0.15 -0.09 -0.03 0.02 0.00 9 1 0.01 0.00 0.00 -0.40 -0.16 0.15 -0.16 -0.05 0.06 10 1 0.02 -0.01 0.00 -0.20 -0.07 0.07 -0.20 0.13 -0.01 11 6 0.02 0.00 -0.01 0.02 -0.04 0.01 0.02 0.00 -0.01 12 6 -0.01 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.17 -0.18 -0.12 0.02 0.11 -0.03 -0.01 0.00 0.01 15 1 0.03 -0.16 0.41 -0.07 -0.01 -0.03 0.00 0.00 -0.01 16 1 -0.10 0.28 0.20 0.06 0.02 0.05 0.00 0.00 0.00 17 6 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.32 0.10 0.20 0.07 0.01 -0.05 0.01 -0.01 -0.01 19 1 0.24 -0.18 -0.15 0.01 0.03 0.04 0.00 0.00 0.00 20 1 0.12 -0.15 0.45 -0.03 -0.01 -0.07 -0.01 0.00 -0.02 21 1 0.05 0.06 0.04 0.01 0.00 0.03 -0.01 0.00 0.00 22 1 -0.08 -0.10 0.15 0.18 -0.01 0.06 0.02 -0.01 0.01 23 1 -0.08 0.14 0.11 -0.32 0.07 0.02 0.01 0.01 0.01 24 1 0.02 0.00 -0.01 0.19 -0.08 -0.01 -0.20 -0.15 0.10 25 1 0.02 -0.01 0.00 0.38 -0.15 -0.03 -0.09 -0.01 0.03 26 1 -0.02 0.01 0.00 0.22 -0.06 -0.02 -0.43 0.26 0.00 27 1 -0.01 -0.01 0.00 -0.04 -0.05 -0.01 -0.26 -0.16 -0.06 28 1 0.02 -0.01 0.00 0.09 -0.04 -0.01 0.39 -0.14 -0.03 29 1 -0.01 -0.01 0.01 -0.02 -0.03 0.05 -0.19 -0.05 0.24 64 65 66 A A A Frequencies -- 1667.1120 3029.7126 3033.9452 Red. masses -- 5.0595 1.0438 1.0834 Frc consts -- 8.2850 5.6450 5.8758 IR Inten -- 652.6452 40.7098 9.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.06 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.11 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.22 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.25 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.13 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.25 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.26 -0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 0.26 -0.16 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.20 0.23 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.06 -0.05 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.04 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.10 -0.10 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.02 -0.02 -0.01 -0.01 -0.02 0.02 -0.25 -0.68 0.65 22 1 -0.02 -0.05 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.01 0.07 0.05 0.00 0.00 0.00 0.03 0.09 -0.09 24 1 -0.17 -0.23 0.12 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.29 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.11 -0.09 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 27 1 0.11 0.10 0.03 -0.27 0.13 0.61 0.01 0.00 -0.02 28 1 -0.16 0.06 0.01 0.10 0.24 -0.11 0.00 -0.01 0.00 29 1 0.07 0.04 -0.12 -0.49 -0.25 -0.39 0.01 0.01 0.01 67 68 69 A A A Frequencies -- 3047.5824 3051.9568 3057.3310 Red. masses -- 1.0371 1.0409 1.0548 Frc consts -- 5.6750 5.7125 5.8093 IR Inten -- 20.1868 7.7842 8.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.03 -0.02 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 6 -0.02 0.00 0.01 0.04 0.00 -0.02 0.02 0.00 -0.01 14 1 0.10 0.02 0.15 -0.24 -0.05 -0.35 -0.12 -0.02 -0.18 15 1 0.02 -0.17 -0.07 -0.07 0.45 0.17 -0.03 0.22 0.09 16 1 0.06 0.16 -0.16 -0.15 -0.37 0.37 -0.07 -0.17 0.18 17 6 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.25 -0.04 -0.33 -0.07 -0.01 -0.09 -0.06 -0.01 -0.08 19 1 -0.15 -0.45 0.41 -0.04 -0.13 0.12 -0.03 -0.09 0.08 20 1 0.52 -0.06 -0.16 0.16 -0.02 -0.05 0.14 -0.02 -0.04 21 1 -0.02 -0.04 0.04 0.00 -0.01 0.01 -0.03 -0.07 0.07 22 1 0.01 -0.05 -0.02 0.10 -0.33 -0.14 -0.19 0.65 0.27 23 1 0.01 0.04 -0.03 0.06 0.20 -0.18 -0.10 -0.35 0.32 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3067.5591 3108.4726 3111.8261 Red. masses -- 1.0949 1.1045 1.1026 Frc consts -- 6.0705 6.2877 6.2904 IR Inten -- 2.0052 1.5263 29.2901 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.08 0.02 0.00 -0.03 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 14 1 0.00 0.00 0.00 0.01 0.01 0.01 0.06 0.02 0.09 15 1 0.00 0.00 0.00 0.01 -0.10 -0.04 0.03 -0.17 -0.07 16 1 0.00 0.00 0.00 -0.03 -0.07 0.07 -0.06 -0.15 0.15 17 6 0.00 0.00 0.00 0.03 0.01 -0.03 -0.06 -0.03 0.05 18 1 0.00 0.00 0.00 0.04 0.01 0.03 -0.04 -0.01 -0.02 19 1 0.00 0.00 0.00 -0.07 -0.22 0.20 0.13 0.42 -0.38 20 1 0.00 0.00 0.00 -0.31 0.04 0.09 0.60 -0.09 -0.18 21 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 0.07 -0.07 22 1 0.00 0.00 0.00 -0.13 0.44 0.20 -0.05 0.19 0.08 23 1 0.00 0.00 0.00 0.16 0.51 -0.48 0.07 0.23 -0.22 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.31 -0.12 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.53 -0.25 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3121.6380 3127.2273 3131.3066 Red. masses -- 1.1024 1.1025 1.1009 Frc consts -- 6.3294 6.3528 6.3602 IR Inten -- 30.4757 10.9473 23.9772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.07 -0.04 -0.02 -0.04 -0.05 -0.02 -0.02 -0.06 14 1 0.16 0.05 0.21 0.33 0.06 0.46 0.34 0.06 0.46 15 1 0.08 -0.49 -0.21 -0.08 0.47 0.18 -0.04 0.26 0.09 16 1 -0.20 -0.45 0.47 0.00 -0.01 -0.01 -0.06 -0.13 0.12 17 6 0.03 0.00 0.00 0.04 -0.01 0.04 -0.04 0.01 -0.05 18 1 -0.11 -0.02 -0.16 -0.34 -0.06 -0.45 0.39 0.08 0.53 19 1 -0.01 -0.06 0.05 0.05 0.14 -0.12 -0.06 -0.17 0.15 20 1 -0.20 0.03 0.07 -0.19 0.02 0.07 0.20 -0.02 -0.07 21 1 -0.04 -0.10 0.09 0.01 0.03 -0.02 -0.02 -0.05 0.05 22 1 0.03 -0.12 -0.05 -0.01 0.04 0.02 0.00 -0.01 -0.01 23 1 -0.04 -0.14 0.13 0.01 0.04 -0.04 -0.01 -0.02 0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3166.7015 3187.0090 3208.2518 Red. masses -- 1.0913 1.0956 1.0890 Frc consts -- 6.4478 6.5565 6.6044 IR Inten -- 0.0415 8.7759 0.1205 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.04 0.06 -0.03 0.00 0.00 0.00 2 6 -0.03 -0.07 0.03 0.01 0.03 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.02 0.03 -0.01 -0.06 0.09 -0.02 -0.01 0.01 0.00 10 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.30 0.45 -0.10 25 1 -0.02 -0.03 0.02 0.02 0.03 -0.01 -0.35 -0.68 0.33 26 1 0.29 0.77 -0.36 -0.13 -0.37 0.17 -0.02 -0.04 0.02 27 1 -0.02 0.02 0.06 -0.06 0.04 0.15 0.00 0.00 0.00 28 1 -0.14 -0.35 0.16 -0.29 -0.74 0.34 0.00 -0.01 0.01 29 1 -0.04 -0.02 -0.04 -0.12 -0.05 -0.11 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3220.1466 3222.7094 3239.4799 Red. masses -- 1.0900 1.0960 1.0942 Frc consts -- 6.6593 6.7065 6.7657 IR Inten -- 0.4042 0.3840 0.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.02 0.04 -0.02 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.04 0.06 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.06 0.03 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.05 -0.07 0.01 9 1 0.19 -0.28 0.07 0.06 -0.09 0.02 -0.51 0.75 -0.17 10 1 0.39 0.73 -0.37 0.07 0.14 -0.07 0.16 0.29 -0.15 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.10 0.15 -0.03 0.45 -0.66 0.14 0.02 -0.03 0.01 25 1 0.04 0.07 -0.04 -0.23 -0.44 0.21 -0.01 -0.01 0.01 26 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 28 1 -0.02 -0.05 0.02 -0.01 -0.02 0.01 0.03 0.08 -0.04 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 161.13303 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 696.263936 4482.100982 4751.156866 X 0.999995 -0.002986 -0.000577 Y 0.002981 0.999957 -0.008807 Z 0.000603 0.008806 0.999961 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12440 0.01932 0.01823 Rotational constants (GHZ): 2.59204 0.40266 0.37985 Zero-point vibrational energy 680207.1 (Joules/Mol) 162.57339 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.43 72.51 93.77 172.92 222.17 (Kelvin) 292.45 304.22 333.29 363.66 421.67 443.93 520.92 556.20 580.84 601.68 653.28 754.99 816.25 911.47 1027.77 1099.53 1156.37 1183.54 1203.70 1264.79 1273.86 1291.98 1348.75 1367.58 1402.33 1444.50 1449.76 1456.28 1460.22 1547.28 1579.66 1622.09 1637.69 1702.17 1720.08 1755.40 1789.44 1806.39 1872.93 1880.25 1947.99 1974.42 1987.42 2012.60 2051.20 2063.65 2092.91 2117.56 2119.53 2156.00 2176.51 2182.54 2185.03 2193.74 2208.76 2210.27 2240.72 2327.34 2398.60 4359.08 4365.17 4384.79 4391.08 4398.81 4413.53 4472.39 4477.22 4491.34 4499.38 4505.25 4556.17 4585.39 4615.95 4633.07 4636.75 4660.88 Zero-point correction= 0.259077 (Hartree/Particle) Thermal correction to Energy= 0.271870 Thermal correction to Enthalpy= 0.272814 Thermal correction to Gibbs Free Energy= 0.219707 Sum of electronic and zero-point Energies= -467.008660 Sum of electronic and thermal Energies= -466.995867 Sum of electronic and thermal Enthalpies= -466.994923 Sum of electronic and thermal Free Energies= -467.048030 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 170.601 48.393 111.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.140 Rotational 0.889 2.981 31.073 Vibrational 168.824 42.431 39.561 Vibration 1 0.595 1.979 4.975 Vibration 2 0.595 1.977 4.802 Vibration 3 0.597 1.971 4.294 Vibration 4 0.609 1.932 3.097 Vibration 5 0.620 1.898 2.617 Vibration 6 0.639 1.835 2.103 Vibration 7 0.643 1.823 2.031 Vibration 8 0.653 1.793 1.866 Vibration 9 0.664 1.758 1.711 Vibration 10 0.688 1.687 1.456 Vibration 11 0.698 1.657 1.370 Vibration 12 0.736 1.550 1.113 Vibration 13 0.755 1.499 1.013 Vibration 14 0.769 1.462 0.949 Vibration 15 0.781 1.431 0.898 Vibration 16 0.812 1.352 0.784 Vibration 17 0.880 1.195 0.599 Vibration 18 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.874931-101 -101.058026 -232.694705 Total V=0 0.128516D+19 18.108958 41.697416 Vib (Bot) 0.789528-115 -115.102632 -265.033605 Vib (Bot) 1 0.447867D+01 0.651149 1.499326 Vib (Bot) 2 0.410190D+01 0.612985 1.411451 Vib (Bot) 3 0.316666D+01 0.500601 1.152677 Vib (Bot) 4 0.170028D+01 0.230519 0.530790 Vib (Bot) 5 0.131146D+01 0.117754 0.271138 Vib (Bot) 6 0.979726D+00 -0.008895 -0.020482 Vib (Bot) 7 0.938792D+00 -0.027431 -0.063161 Vib (Bot) 8 0.849642D+00 -0.070764 -0.162940 Vib (Bot) 9 0.771155D+00 -0.112858 -0.259866 Vib (Bot) 10 0.651404D+00 -0.186150 -0.428626 Vib (Bot) 11 0.613363D+00 -0.212283 -0.488799 Vib (Bot) 12 0.505556D+00 -0.296230 -0.682096 Vib (Bot) 13 0.465540D+00 -0.332043 -0.764558 Vib (Bot) 14 0.440299D+00 -0.356252 -0.820300 Vib (Bot) 15 0.420458D+00 -0.376277 -0.866410 Vib (Bot) 16 0.376433D+00 -0.424312 -0.977015 Vib (Bot) 17 0.306264D+00 -0.513903 -1.183306 Vib (Bot) 18 0.271998D+00 -0.565434 -1.301960 Vib (V=0) 0.115972D+05 4.064352 9.358516 Vib (V=0) 1 0.500649D+01 0.699534 1.610736 Vib (V=0) 2 0.463226D+01 0.665793 1.533046 Vib (V=0) 3 0.370589D+01 0.568893 1.309924 Vib (V=0) 4 0.227227D+01 0.356460 0.820779 Vib (V=0) 5 0.190354D+01 0.279561 0.643714 Vib (V=0) 6 0.159994D+01 0.204103 0.469965 Vib (V=0) 7 0.156364D+01 0.194137 0.447017 Vib (V=0) 8 0.148585D+01 0.171974 0.395984 Vib (V=0) 9 0.141906D+01 0.152002 0.349998 Vib (V=0) 10 0.132117D+01 0.120960 0.278521 Vib (V=0) 11 0.129134D+01 0.111039 0.255678 Vib (V=0) 12 0.121105D+01 0.083161 0.191485 Vib (V=0) 13 0.118317D+01 0.073049 0.168201 Vib (V=0) 14 0.116623D+01 0.066785 0.153777 Vib (V=0) 15 0.115329D+01 0.061938 0.142617 Vib (V=0) 16 0.112586D+01 0.051485 0.118548 Vib (V=0) 17 0.108634D+01 0.035967 0.082817 Vib (V=0) 18 0.106920D+01 0.029057 0.066906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803956D+08 7.905232 18.202469 Rotational 0.137840D+07 6.139374 14.136431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022754 0.000012557 0.000014799 2 6 -0.000004480 0.000007434 -0.000011705 3 6 0.000008868 -0.000012594 -0.000004242 4 6 -0.000009683 0.000001626 -0.000009846 5 6 0.000014251 0.000005673 0.000011986 6 6 0.000000347 0.000013241 0.000005036 7 6 -0.000002010 -0.000002740 -0.000000921 8 6 -0.000004129 -0.000002896 -0.000005950 9 1 0.000001207 -0.000000296 0.000000983 10 1 0.000002014 -0.000002353 0.000001006 11 6 0.000009050 -0.000020056 -0.000023884 12 6 0.000002090 0.000007363 0.000030149 13 6 -0.000014292 0.000003257 -0.000009425 14 1 0.000000686 0.000007445 0.000002209 15 1 -0.000001402 0.000004014 0.000003198 16 1 0.000001307 0.000002660 0.000002687 17 6 0.000001092 0.000007420 -0.000008277 18 1 0.000000422 0.000004599 -0.000004358 19 1 0.000001288 -0.000002785 -0.000001232 20 1 -0.000001873 -0.000002935 -0.000003148 21 1 -0.000000999 0.000004231 -0.000001594 22 1 -0.000003504 0.000002199 0.000002050 23 1 -0.000002440 0.000000861 0.000005921 24 1 -0.000002846 -0.000001260 0.000006365 25 1 -0.000000752 0.000002918 0.000006827 26 1 -0.000001718 -0.000001060 -0.000005474 27 1 -0.000004553 -0.000010038 -0.000006277 28 1 -0.000002270 -0.000011302 0.000003436 29 1 -0.000008424 -0.000017182 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030149 RMS 0.000008127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020877 RMS 0.000004928 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00166 0.00219 0.00290 0.00311 0.00342 Eigenvalues --- 0.01023 0.01358 0.01413 0.01658 0.02111 Eigenvalues --- 0.02206 0.02283 0.02410 0.02517 0.02730 Eigenvalues --- 0.02881 0.03574 0.04051 0.04300 0.04470 Eigenvalues --- 0.04593 0.04700 0.04768 0.04891 0.04908 Eigenvalues --- 0.05053 0.05668 0.07362 0.11298 0.11599 Eigenvalues --- 0.11870 0.12179 0.12351 0.12464 0.12733 Eigenvalues --- 0.12894 0.12902 0.13052 0.13191 0.13212 Eigenvalues --- 0.14699 0.15192 0.15502 0.17093 0.17430 Eigenvalues --- 0.18073 0.18286 0.18913 0.19450 0.19930 Eigenvalues --- 0.20279 0.24638 0.24921 0.28608 0.30031 Eigenvalues --- 0.31046 0.31228 0.32230 0.32981 0.33058 Eigenvalues --- 0.33495 0.33590 0.33813 0.33893 0.34043 Eigenvalues --- 0.34173 0.34398 0.34724 0.34825 0.35360 Eigenvalues --- 0.35822 0.35994 0.36396 0.36572 0.36672 Eigenvalues --- 0.37182 0.40756 0.42478 0.45119 0.52516 Eigenvalues --- 0.53817 Angle between quadratic step and forces= 68.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029428 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78667 -0.00002 0.00000 -0.00006 -0.00006 2.78660 R2 2.08026 0.00000 0.00000 -0.00001 -0.00001 2.08026 R3 2.05951 -0.00001 0.00000 -0.00003 -0.00003 2.05948 R4 2.08028 0.00001 0.00000 0.00005 0.00005 2.08033 R5 2.61664 0.00000 0.00000 0.00001 0.00001 2.61665 R6 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R7 2.71938 0.00000 0.00000 -0.00001 -0.00001 2.71937 R8 2.71588 0.00000 0.00000 0.00000 0.00000 2.71588 R9 2.59398 0.00001 0.00000 0.00002 0.00002 2.59401 R10 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R11 2.68155 -0.00001 0.00000 -0.00001 -0.00001 2.68154 R12 2.05181 0.00000 0.00000 0.00001 0.00001 2.05182 R13 2.68561 0.00000 0.00000 0.00000 0.00000 2.68561 R14 2.82125 0.00000 0.00000 -0.00002 -0.00002 2.82123 R15 2.59440 0.00001 0.00000 0.00001 0.00001 2.59441 R16 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R17 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R18 2.96819 0.00002 0.00000 0.00012 0.00012 2.96831 R19 2.07288 0.00000 0.00000 -0.00001 -0.00001 2.07287 R20 2.07043 0.00000 0.00000 -0.00002 -0.00002 2.07042 R21 2.89972 -0.00001 0.00000 -0.00006 -0.00006 2.89965 R22 2.89775 0.00000 0.00000 0.00001 0.00001 2.89776 R23 2.07694 0.00000 0.00000 -0.00001 -0.00001 2.07694 R24 2.06942 0.00000 0.00000 0.00001 0.00001 2.06943 R25 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R26 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R27 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R28 2.07346 0.00000 0.00000 -0.00001 -0.00001 2.07345 R29 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A1 1.90069 0.00000 0.00000 0.00006 0.00006 1.90075 A2 2.00962 0.00000 0.00000 0.00004 0.00004 2.00965 A3 1.90058 -0.00001 0.00000 -0.00016 -0.00016 1.90042 A4 1.90793 0.00000 0.00000 0.00011 0.00011 1.90804 A5 1.82818 0.00000 0.00000 -0.00011 -0.00011 1.82807 A6 1.90811 0.00001 0.00000 0.00005 0.00005 1.90816 A7 2.24966 0.00000 0.00000 0.00002 0.00002 2.24968 A8 2.00641 -0.00001 0.00000 -0.00005 -0.00005 2.00636 A9 2.02712 0.00000 0.00000 0.00003 0.00003 2.02714 A10 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 A11 2.15184 0.00000 0.00000 0.00000 0.00000 2.15184 A12 2.06134 0.00000 0.00000 0.00000 0.00000 2.06135 A13 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A14 2.07431 0.00000 0.00000 0.00003 0.00003 2.07434 A15 2.10087 0.00000 0.00000 -0.00003 -0.00003 2.10085 A16 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A17 2.09714 0.00000 0.00000 -0.00002 -0.00002 2.09713 A18 2.07985 0.00000 0.00000 0.00002 0.00002 2.07987 A19 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 A20 2.09422 -0.00002 0.00000 -0.00008 -0.00008 2.09414 A21 2.11185 0.00001 0.00000 0.00008 0.00008 2.11193 A22 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A23 2.07463 0.00000 0.00000 -0.00002 -0.00002 2.07461 A24 2.09419 0.00000 0.00000 0.00001 0.00001 2.09420 A25 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09958 A26 2.09323 0.00000 0.00000 0.00002 0.00002 2.09325 A27 2.09036 0.00000 0.00000 -0.00001 -0.00001 2.09035 A28 1.97776 -0.00002 0.00000 -0.00013 -0.00013 1.97762 A29 1.90033 0.00000 0.00000 0.00000 0.00000 1.90033 A30 1.92508 0.00001 0.00000 0.00008 0.00008 1.92516 A31 1.87920 0.00001 0.00000 0.00003 0.00003 1.87923 A32 1.89603 0.00000 0.00000 -0.00003 -0.00003 1.89601 A33 1.88267 0.00000 0.00000 0.00005 0.00005 1.88272 A34 1.90038 0.00001 0.00000 0.00004 0.00004 1.90042 A35 1.95668 -0.00001 0.00000 -0.00013 -0.00013 1.95655 A36 1.87249 0.00000 0.00000 0.00000 0.00000 1.87248 A37 1.94528 0.00001 0.00000 0.00005 0.00005 1.94533 A38 1.89115 0.00000 0.00000 0.00003 0.00003 1.89118 A39 1.89537 0.00000 0.00000 0.00002 0.00002 1.89539 A40 1.92246 0.00000 0.00000 0.00001 0.00001 1.92247 A41 1.95071 0.00000 0.00000 0.00001 0.00001 1.95072 A42 1.93972 0.00000 0.00000 0.00003 0.00003 1.93976 A43 1.88278 0.00000 0.00000 -0.00001 -0.00001 1.88277 A44 1.87930 0.00000 0.00000 -0.00003 -0.00003 1.87927 A45 1.88638 0.00000 0.00000 -0.00001 -0.00001 1.88637 A46 1.92171 0.00000 0.00000 0.00004 0.00004 1.92176 A47 1.93924 0.00000 0.00000 -0.00004 -0.00004 1.93920 A48 1.96354 -0.00001 0.00000 -0.00005 -0.00005 1.96348 A49 1.87444 0.00000 0.00000 0.00001 0.00001 1.87445 A50 1.87430 0.00000 0.00000 0.00001 0.00001 1.87432 A51 1.88721 0.00001 0.00000 0.00003 0.00003 1.88725 D1 -2.15084 -0.00001 0.00000 -0.00059 -0.00059 -2.15142 D2 0.98967 -0.00001 0.00000 -0.00044 -0.00044 0.98923 D3 -0.00134 0.00000 0.00000 -0.00038 -0.00038 -0.00171 D4 3.13917 0.00000 0.00000 -0.00023 -0.00023 3.13894 D5 2.14831 0.00000 0.00000 -0.00040 -0.00040 2.14790 D6 -0.99437 0.00000 0.00000 -0.00026 -0.00026 -0.99463 D7 3.13972 0.00000 0.00000 0.00003 0.00003 3.13975 D8 -0.00342 0.00000 0.00000 0.00017 0.00017 -0.00325 D9 -0.00078 0.00000 0.00000 -0.00012 -0.00012 -0.00090 D10 3.13927 0.00000 0.00000 0.00002 0.00002 3.13929 D11 3.13999 0.00000 0.00000 0.00003 0.00003 3.14002 D12 0.00325 0.00000 0.00000 -0.00003 -0.00003 0.00322 D13 -0.00014 0.00000 0.00000 -0.00010 -0.00010 -0.00024 D14 -3.13688 0.00000 0.00000 -0.00016 -0.00016 -3.13704 D15 -3.13926 0.00000 0.00000 -0.00001 -0.00001 -3.13927 D16 -0.00177 0.00000 0.00000 0.00005 0.00005 -0.00173 D17 0.00079 0.00000 0.00000 0.00013 0.00013 0.00092 D18 3.13828 0.00000 0.00000 0.00019 0.00019 3.13846 D19 -0.00154 0.00000 0.00000 -0.00003 -0.00003 -0.00157 D20 -3.13418 0.00000 0.00000 0.00001 0.00001 -3.13417 D21 3.13513 0.00000 0.00000 0.00003 0.00003 3.13516 D22 0.00248 0.00000 0.00000 0.00008 0.00008 0.00256 D23 0.00255 0.00000 0.00000 0.00013 0.00013 0.00267 D24 3.12441 0.00000 0.00000 0.00013 0.00013 3.12453 D25 3.13528 0.00000 0.00000 0.00009 0.00009 3.13536 D26 -0.02605 0.00000 0.00000 0.00008 0.00008 -0.02596 D27 -0.00190 0.00000 0.00000 -0.00010 -0.00010 -0.00199 D28 -3.13699 0.00000 0.00000 -0.00011 -0.00011 -3.13711 D29 -3.12355 0.00000 0.00000 -0.00009 -0.00009 -3.12364 D30 0.02454 0.00000 0.00000 -0.00011 -0.00011 0.02443 D31 -1.36572 0.00000 0.00000 0.00005 0.00005 -1.36568 D32 0.72491 0.00000 0.00000 0.00000 0.00000 0.72491 D33 2.78756 0.00000 0.00000 0.00012 0.00012 2.78768 D34 1.75573 0.00000 0.00000 0.00005 0.00005 1.75578 D35 -2.43682 0.00000 0.00000 0.00000 0.00000 -2.43682 D36 -0.37416 0.00000 0.00000 0.00011 0.00011 -0.37405 D37 0.00024 0.00000 0.00000 -0.00003 -0.00003 0.00021 D38 -3.13726 0.00000 0.00000 -0.00009 -0.00009 -3.13734 D39 3.13527 0.00000 0.00000 -0.00002 -0.00002 3.13525 D40 -0.00223 0.00000 0.00000 -0.00007 -0.00007 -0.00230 D41 3.00479 0.00000 0.00000 -0.00024 -0.00024 3.00456 D42 -1.11773 0.00000 0.00000 -0.00023 -0.00023 -1.11796 D43 0.96162 0.00000 0.00000 -0.00029 -0.00029 0.96133 D44 0.90214 0.00000 0.00000 -0.00018 -0.00018 0.90196 D45 3.06279 0.00000 0.00000 -0.00017 -0.00017 3.06262 D46 -1.14104 0.00000 0.00000 -0.00023 -0.00023 -1.14127 D47 -1.13237 0.00000 0.00000 -0.00024 -0.00024 -1.13262 D48 1.02828 0.00000 0.00000 -0.00024 -0.00024 1.02805 D49 3.10764 0.00000 0.00000 -0.00029 -0.00029 3.10734 D50 -3.11132 -0.00001 0.00000 -0.00017 -0.00017 -3.11149 D51 -1.01856 0.00000 0.00000 -0.00017 -0.00017 -1.01873 D52 1.09056 0.00000 0.00000 -0.00015 -0.00015 1.09041 D53 1.00445 0.00000 0.00000 -0.00007 -0.00007 1.00439 D54 3.09720 0.00000 0.00000 -0.00006 -0.00006 3.09714 D55 -1.07686 0.00000 0.00000 -0.00005 -0.00005 -1.07691 D56 -1.08006 0.00000 0.00000 -0.00014 -0.00014 -1.08020 D57 1.01269 0.00000 0.00000 -0.00014 -0.00014 1.01256 D58 3.12182 0.00000 0.00000 -0.00012 -0.00012 3.12169 D59 -3.13341 0.00000 0.00000 0.00001 0.00001 -3.13340 D60 -1.05896 0.00000 0.00000 0.00002 0.00002 -1.05893 D61 1.05983 0.00000 0.00000 0.00000 0.00000 1.05983 D62 -0.99809 0.00000 0.00000 0.00001 0.00001 -0.99808 D63 1.07637 0.00000 0.00000 0.00002 0.00002 1.07639 D64 -3.08803 0.00000 0.00000 0.00000 0.00000 -3.08803 D65 1.08392 0.00000 0.00000 0.00008 0.00008 1.08401 D66 -3.12481 0.00000 0.00000 0.00010 0.00010 -3.12471 D67 -1.00602 0.00000 0.00000 0.00007 0.00007 -1.00595 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001069 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.556310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4746 -DE/DX = 0.0 ! ! R2 R(1,27) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,29) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3847 -DE/DX = 0.0 ! ! R6 R(2,26) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.439 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4372 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3727 -DE/DX = 0.0 ! ! R10 R(4,25) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.419 -DE/DX = 0.0 ! ! R12 R(5,24) 1.0858 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4212 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3729 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0854 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0844 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5707 -DE/DX = 0.0 ! ! R19 R(11,22) 1.0969 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0956 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5345 -DE/DX = 0.0 ! ! R22 R(12,17) 1.5334 -DE/DX = 0.0 ! ! R23 R(12,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R26 R(13,16) 1.0965 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0948 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0972 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,27) 108.9014 -DE/DX = 0.0 ! ! A2 A(2,1,28) 115.1426 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.8949 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.3165 -DE/DX = 0.0 ! ! A5 A(27,1,29) 104.7472 -DE/DX = 0.0 ! ! A6 A(28,1,29) 109.3267 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.8957 -DE/DX = 0.0 ! ! A8 A(1,2,26) 114.959 -DE/DX = 0.0 ! ! A9 A(3,2,26) 116.1452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.6022 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.2915 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.1062 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7791 -DE/DX = 0.0 ! ! A14 A(3,4,25) 118.8492 -DE/DX = 0.0 ! ! A15 A(5,4,25) 120.3711 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.6742 -DE/DX = 0.0 ! ! A17 A(4,5,24) 120.1575 -DE/DX = 0.0 ! ! A18 A(6,5,24) 119.1663 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9902 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.9999 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1431 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.8675 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9884 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2972 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.9334 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.769 -DE/DX = 0.0 ! ! A28 A(6,11,12) 113.3172 -DE/DX = 0.0 ! ! A29 A(6,11,22) 108.8808 -DE/DX = 0.0 ! ! A30 A(6,11,23) 110.2991 -DE/DX = 0.0 ! ! A31 A(12,11,22) 107.67 -DE/DX = 0.0 ! ! A32 A(12,11,23) 108.6346 -DE/DX = 0.0 ! ! A33 A(22,11,23) 107.869 -DE/DX = 0.0 ! ! A34 A(11,12,13) 108.8838 -DE/DX = 0.0 ! ! A35 A(11,12,17) 112.1096 -DE/DX = 0.0 ! ! A36 A(11,12,21) 107.2856 -DE/DX = 0.0 ! ! A37 A(13,12,17) 111.4562 -DE/DX = 0.0 ! ! A38 A(13,12,21) 108.355 -DE/DX = 0.0 ! ! A39 A(17,12,21) 108.5966 -DE/DX = 0.0 ! ! A40 A(12,13,14) 110.1491 -DE/DX = 0.0 ! ! A41 A(12,13,15) 111.7675 -DE/DX = 0.0 ! ! A42 A(12,13,16) 111.138 -DE/DX = 0.0 ! ! A43 A(14,13,15) 107.8754 -DE/DX = 0.0 ! ! A44 A(14,13,16) 107.676 -DE/DX = 0.0 ! ! A45 A(15,13,16) 108.0818 -DE/DX = 0.0 ! ! A46 A(12,17,18) 110.1061 -DE/DX = 0.0 ! ! A47 A(12,17,19) 111.1103 -DE/DX = 0.0 ! ! A48 A(12,17,20) 112.5024 -DE/DX = 0.0 ! ! A49 A(18,17,19) 107.3974 -DE/DX = 0.0 ! ! A50 A(18,17,20) 107.3896 -DE/DX = 0.0 ! ! A51 A(19,17,20) 108.1293 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -123.2339 -DE/DX = 0.0 ! ! D2 D(27,1,2,26) 56.7039 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -0.0767 -DE/DX = 0.0 ! ! D4 D(28,1,2,26) 179.8611 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 123.0889 -DE/DX = 0.0 ! ! D6 D(29,1,2,26) -56.9734 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.8926 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -0.1961 -DE/DX = 0.0 ! ! D9 D(26,2,3,4) -0.0446 -DE/DX = 0.0 ! ! D10 D(26,2,3,8) 179.8667 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.908 -DE/DX = 0.0 ! ! D12 D(2,3,4,25) 0.1862 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.008 -DE/DX = 0.0 ! ! D14 D(8,3,4,25) -179.7298 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -179.8664 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.1016 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0453 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.8101 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0881 -DE/DX = 0.0 ! ! D20 D(3,4,5,24) -179.5753 -DE/DX = 0.0 ! ! D21 D(25,4,5,6) 179.6295 -DE/DX = 0.0 ! ! D22 D(25,4,5,24) 0.1422 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1459 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.0153 -DE/DX = 0.0 ! ! D25 D(24,5,6,7) 179.6382 -DE/DX = 0.0 ! ! D26 D(24,5,6,11) -1.4924 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1086 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.7365 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -178.9663 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 1.4058 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) -78.2503 -DE/DX = 0.0 ! ! D32 D(5,6,11,22) 41.534 -DE/DX = 0.0 ! ! D33 D(5,6,11,23) 159.7157 -DE/DX = 0.0 ! ! D34 D(7,6,11,12) 100.5962 -DE/DX = 0.0 ! ! D35 D(7,6,11,22) -139.6196 -DE/DX = 0.0 ! ! D36 D(7,6,11,23) -21.4379 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.0137 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -179.7515 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) 179.6375 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.1278 -DE/DX = 0.0 ! ! D41 D(6,11,12,13) 172.1619 -DE/DX = 0.0 ! ! D42 D(6,11,12,17) -64.0415 -DE/DX = 0.0 ! ! D43 D(6,11,12,21) 55.0968 -DE/DX = 0.0 ! ! D44 D(22,11,12,13) 51.6886 -DE/DX = 0.0 ! ! D45 D(22,11,12,17) 175.4852 -DE/DX = 0.0 ! ! D46 D(22,11,12,21) -65.3766 -DE/DX = 0.0 ! ! D47 D(23,11,12,13) -64.8803 -DE/DX = 0.0 ! ! D48 D(23,11,12,17) 58.9163 -DE/DX = 0.0 ! ! D49 D(23,11,12,21) 178.0545 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -178.2653 -DE/DX = 0.0 ! ! D51 D(11,12,13,15) -58.3594 -DE/DX = 0.0 ! ! D52 D(11,12,13,16) 62.4845 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 57.5508 -DE/DX = 0.0 ! ! D54 D(17,12,13,15) 177.4567 -DE/DX = 0.0 ! ! D55 D(17,12,13,16) -61.6993 -DE/DX = 0.0 ! ! D56 D(21,12,13,14) -61.8829 -DE/DX = 0.0 ! ! D57 D(21,12,13,15) 58.023 -DE/DX = 0.0 ! ! D58 D(21,12,13,16) 178.8669 -DE/DX = 0.0 ! ! D59 D(11,12,17,18) -179.5313 -DE/DX = 0.0 ! ! D60 D(11,12,17,19) -60.6737 -DE/DX = 0.0 ! ! D61 D(11,12,17,20) 60.7237 -DE/DX = 0.0 ! ! D62 D(13,12,17,18) -57.1861 -DE/DX = 0.0 ! ! D63 D(13,12,17,19) 61.6716 -DE/DX = 0.0 ! ! D64 D(13,12,17,20) -176.9311 -DE/DX = 0.0 ! ! D65 D(21,12,17,18) 62.1041 -DE/DX = 0.0 ! ! D66 D(21,12,17,19) -179.0382 -DE/DX = 0.0 ! ! D67 D(21,12,17,20) -57.6408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C12H17(1+)\BESSELMAN\26-Dec- 2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C12H17(+1) ibuprofen synthesis cation\\1,1\C,-0.046738464,0.50 24248029,0.2173924291\C,0.2338932651,-0.2703570225,1.4415734338\C,1.38 40439057,-0.2908291904,2.2123100258\C,1.4176844101,-1.1348673768,3.377 3340541\C,2.5355032627,-1.1909841827,4.1720499499\C,3.6844490823,-0.41 85048312,3.8609209514\C,3.6612741413,0.4193826627,2.7132636075\C,2.552 0820836,0.488978976,1.9072287847\H,2.5601464309,1.1327703957,1.0346834 173\H,4.5428032255,1.0060186925,2.4748664611\C,4.8839467003,-0.4744514 136,4.7480200438\C,4.7310536142,0.3829546682,6.0551406155\C,5.92478045 72,0.1003159334,6.9769378911\H,5.8232437688,0.6652128813,7.9095708451\ 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File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 26 06:51:03 2018.