Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610422/Gau-7180.inp" -scrdir="/scratch/webmo-5066/610422/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7181. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ------ C12H14 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 15 A19 16 D18 0 H 13 B21 14 A20 15 D19 0 H 11 B22 12 A21 13 D20 0 H 10 B23 1 A22 2 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.54 B2 1.54 B3 1.309 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.309 B11 1.54 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 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 A1 109.47122 A2 120. A3 120. A4 120. A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 109.47122 A24 109.47122 D1 -180. D2 -180. D3 0. D4 0. D5 120. D6 -120. D7 -180. D8 -180. D9 180. D10 -180. D11 180. D12 0. D13 0. D14 0. D15 -180. D16 180. D17 -180. D18 -180. D19 180. D20 0. D21 0. D22 60. D23 -60. 6 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(1,10) 1.54 estimate D2E/DX2 ! ! R3 R(1,25) 1.09 estimate D2E/DX2 ! ! R4 R(1,26) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.09 estimate D2E/DX2 ! ! R7 R(2,9) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.309 estimate D2E/DX2 ! ! R9 R(3,7) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(10,11) 1.309 estimate D2E/DX2 ! ! R13 R(10,24) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.54 estimate D2E/DX2 ! ! R15 R(11,23) 1.09 estimate D2E/DX2 ! ! R16 R(12,13) 1.4245 estimate D2E/DX2 ! ! R17 R(12,17) 1.4245 estimate D2E/DX2 ! ! R18 R(13,14) 1.4245 estimate D2E/DX2 ! ! R19 R(13,22) 1.09 estimate D2E/DX2 ! ! R20 R(14,15) 1.4245 estimate D2E/DX2 ! ! R21 R(14,21) 1.09 estimate D2E/DX2 ! ! R22 R(15,16) 1.4245 estimate D2E/DX2 ! ! R23 R(15,20) 1.09 estimate D2E/DX2 ! ! R24 R(16,17) 1.4245 estimate D2E/DX2 ! ! R25 R(16,19) 1.09 estimate D2E/DX2 ! ! R26 R(17,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,25) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,26) 109.4712 estimate D2E/DX2 ! ! A6 A(25,1,26) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A19 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(1,10,24) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,24) 120.0 estimate D2E/DX2 ! ! A22 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(10,11,23) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,23) 120.0 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(11,12,17) 120.0 estimate D2E/DX2 ! ! A27 A(13,12,17) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A29 A(12,13,22) 120.0 estimate D2E/DX2 ! ! A30 A(14,13,22) 120.0 estimate D2E/DX2 ! ! A31 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A32 A(13,14,21) 120.0 estimate D2E/DX2 ! ! A33 A(15,14,21) 120.0 estimate D2E/DX2 ! ! A34 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A35 A(14,15,20) 120.0 estimate D2E/DX2 ! ! A36 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A37 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A38 A(15,16,19) 120.0 estimate D2E/DX2 ! ! A39 A(17,16,19) 120.0 estimate D2E/DX2 ! ! A40 A(12,17,16) 120.0 estimate D2E/DX2 ! ! A41 A(12,17,18) 120.0 estimate D2E/DX2 ! ! A42 A(16,17,18) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,8) -60.0 estimate D2E/DX2 ! ! D3 D(10,1,2,9) 60.0 estimate D2E/DX2 ! ! D4 D(25,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(25,1,2,8) 180.0 estimate D2E/DX2 ! ! D6 D(25,1,2,9) -60.0 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(26,1,2,8) 60.0 estimate D2E/DX2 ! ! D9 D(26,1,2,9) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,10,24) 0.0 estimate D2E/DX2 ! ! D12 D(25,1,10,11) -60.0 estimate D2E/DX2 ! ! D13 D(25,1,10,24) 120.0 estimate D2E/DX2 ! ! D14 D(26,1,10,11) 60.0 estimate D2E/DX2 ! ! D15 D(26,1,10,24) -120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 0.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 60.0 estimate D2E/DX2 ! ! D19 D(8,2,3,7) -120.0 estimate D2E/DX2 ! ! D20 D(9,2,3,4) -60.0 estimate D2E/DX2 ! ! D21 D(9,2,3,7) 120.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D24 D(7,3,4,5) 0.0 estimate D2E/DX2 ! ! D25 D(7,3,4,6) 180.0 estimate D2E/DX2 ! ! D26 D(1,10,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(1,10,11,23) 0.0 estimate D2E/DX2 ! ! D28 D(24,10,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(24,10,11,23) 180.0 estimate D2E/DX2 ! ! D30 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D31 D(10,11,12,17) 0.0 estimate D2E/DX2 ! ! D32 D(23,11,12,13) 0.0 estimate D2E/DX2 ! ! D33 D(23,11,12,17) 180.0 estimate D2E/DX2 ! ! D34 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D35 D(11,12,13,22) 0.0 estimate D2E/DX2 ! ! D36 D(17,12,13,14) 0.0 estimate D2E/DX2 ! ! D37 D(17,12,13,22) 180.0 estimate D2E/DX2 ! ! D38 D(11,12,17,16) 180.0 estimate D2E/DX2 ! ! D39 D(11,12,17,18) 0.0 estimate D2E/DX2 ! ! D40 D(13,12,17,16) 0.0 estimate D2E/DX2 ! ! D41 D(13,12,17,18) 180.0 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D43 D(12,13,14,21) 180.0 estimate D2E/DX2 ! ! D44 D(22,13,14,15) 180.0 estimate D2E/DX2 ! ! D45 D(22,13,14,21) 0.0 estimate D2E/DX2 ! ! D46 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D47 D(13,14,15,20) 180.0 estimate D2E/DX2 ! ! D48 D(21,14,15,16) 180.0 estimate D2E/DX2 ! ! D49 D(21,14,15,20) 0.0 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D51 D(14,15,16,19) 180.0 estimate D2E/DX2 ! ! D52 D(20,15,16,17) 180.0 estimate D2E/DX2 ! ! D53 D(20,15,16,19) 0.0 estimate D2E/DX2 ! ! D54 D(15,16,17,12) 0.0 estimate D2E/DX2 ! ! D55 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D56 D(19,16,17,12) 180.0 estimate D2E/DX2 ! ! D57 D(19,16,17,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 135 maximum allowed number of steps= 156. 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 1.451926 0.000000 2.053333 4 6 0 1.691119 0.000000 3.340294 5 1 0 2.718781 0.000000 3.703627 6 1 0 0.862632 0.000000 4.048609 7 1 0 2.280413 0.000000 1.345019 8 1 0 -0.513831 0.889981 1.903333 9 1 0 -0.513831 -0.889981 1.903333 10 6 0 -1.451926 0.000000 -0.513333 11 6 0 -1.691119 0.000000 -1.800294 12 6 0 -3.143045 0.000000 -2.313627 13 6 0 -3.403343 0.000000 -3.714143 14 6 0 -4.746374 0.000000 -4.188977 15 6 0 -5.829108 0.000000 -3.263294 16 6 0 -5.568810 0.000000 -1.862778 17 6 0 -4.225778 0.000000 -1.387945 18 1 0 -4.026603 0.000000 -0.316297 19 1 0 -6.397296 0.000000 -1.154463 20 1 0 -6.856769 0.000000 -3.626627 21 1 0 -4.945549 0.000000 -5.260625 22 1 0 -2.574856 0.000000 -4.422458 23 1 0 -0.862632 0.000000 -2.508609 24 1 0 -2.280413 -0.000000 0.194981 25 1 0 0.513831 -0.889981 -0.363333 26 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 2.514809 1.540000 0.000000 4 C 3.743988 2.470008 1.309000 0.000000 5 H 4.594412 3.474630 2.080479 1.090000 0.000000 6 H 4.139489 2.652782 2.080479 1.090000 1.887935 7 H 2.647519 2.288733 1.090000 2.080479 2.399000 8 H 2.163046 1.090000 2.163046 2.778259 3.805641 9 H 2.163046 1.090000 2.163046 2.778259 3.805641 10 C 1.540000 2.514809 3.875582 4.972844 5.931067 11 C 2.470008 3.743988 4.972844 6.153469 7.052685 12 C 3.902768 4.972844 6.339093 7.438815 8.400497 13 C 5.037619 6.260093 7.539060 8.701645 9.617885 14 C 6.330529 7.439707 8.796895 9.906121 10.863781 15 C 6.680388 7.553154 9.015541 10.008056 11.027438 16 C 5.872102 6.526143 8.039071 8.931882 9.983437 17 C 4.447875 5.141017 6.639180 7.574029 8.611097 18 H 4.039007 4.433889 5.969039 6.786973 7.852387 19 H 6.500630 6.941580 8.479402 9.253394 10.329758 20 H 7.756785 8.585414 10.064610 11.027438 12.059179 21 H 7.220293 8.408743 9.717081 10.863755 11.794056 22 H 5.117423 6.494674 7.625670 8.857700 9.698239 23 H 2.652782 4.139489 5.115515 6.382108 7.170662 24 H 2.288733 2.647519 4.169391 5.066168 6.107580 25 H 1.090000 2.163046 2.740870 3.986844 4.711055 26 H 1.090000 2.163046 2.740870 3.986844 4.711055 6 7 8 9 10 6 H 0.000000 7 H 3.052786 0.000000 8 H 2.699800 2.985227 0.000000 9 H 2.699800 2.985227 1.779963 0.000000 10 C 5.115515 4.169391 2.740870 2.740870 0.000000 11 C 6.382108 5.066168 3.986844 3.986844 1.309000 12 C 7.518211 6.542139 5.048523 5.048523 2.470008 13 C 8.857700 7.609218 6.379451 6.379451 3.748761 14 C 9.965880 8.944319 7.471461 7.471461 4.935964 15 C 9.911776 9.327425 7.465807 7.465807 5.169333 16 C 8.735441 8.479402 6.366197 6.366197 4.332405 17 C 7.446343 7.056884 5.040152 5.040152 2.908471 18 H 6.554160 6.522148 4.249517 4.249517 2.582206 19 H 8.931882 9.030506 6.690094 6.690094 4.986756 20 H 10.885697 10.402181 8.461997 8.461997 6.237382 21 H 10.972547 9.790253 8.470802 8.470802 5.894250 22 H 9.141952 7.539060 6.712341 6.712341 4.067214 23 H 6.780386 4.972844 4.514306 4.514306 2.080479 24 H 4.972844 4.703585 2.613684 2.613684 1.090000 25 H 4.514306 2.613684 3.059760 2.488748 2.163046 26 H 4.514306 2.613684 2.488748 3.059760 2.163046 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 C 2.567982 1.424500 0.000000 14 C 3.878194 2.467306 1.424500 0.000000 15 C 4.389000 2.849000 2.467306 1.424500 0.000000 16 C 3.878194 2.467306 2.849000 2.467306 1.424500 17 C 2.567982 1.424500 2.467306 2.849000 2.467306 18 H 2.767081 2.184034 3.454536 3.939000 3.454536 19 H 4.750285 3.454536 3.939000 3.454536 2.184034 20 H 5.479000 3.939000 3.454536 2.184034 1.090000 21 H 4.750285 3.454536 2.184034 1.090000 2.184034 22 H 2.767081 2.184034 1.090000 2.184034 3.454536 23 H 1.090000 2.288733 2.812210 4.231677 5.023488 24 H 2.080479 2.652782 4.067214 5.029916 4.955089 25 H 2.778259 4.238921 5.231084 6.564859 7.030982 26 H 2.778259 4.238921 5.231084 6.564859 7.030982 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 H 2.184034 1.090000 0.000000 19 H 1.090000 2.184034 2.514500 0.000000 20 H 2.184034 3.454536 4.355242 2.514500 0.000000 21 H 3.454536 3.939000 5.029000 4.355242 2.514500 22 H 3.939000 3.454536 4.355242 5.029000 4.355242 23 H 4.750285 3.544946 3.849279 5.697914 6.097512 24 H 3.879166 2.508007 1.819502 4.332405 5.962192 25 H 6.327631 4.930090 4.627075 7.012962 8.109680 26 H 6.327631 4.930090 4.627075 7.012962 8.109680 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.923800 2.567982 0.000000 24 H 6.071786 4.626818 3.052786 0.000000 25 H 7.387852 5.177697 2.699800 2.985227 0.000000 26 H 7.387852 5.177697 2.699800 2.985227 1.779963 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138963 2.313283 -0.000000 2 6 0 1.590889 2.826616 -0.000000 3 6 0 1.590889 4.366616 -0.000000 4 6 0 2.724516 5.021116 -0.000000 5 1 0 2.724516 6.111116 0.000000 6 1 0 3.668484 4.476116 -0.000000 7 1 0 0.646921 4.911616 -0.000000 8 1 0 2.104720 2.463283 0.889981 9 1 0 2.104720 2.463283 -0.889981 10 6 0 0.138963 0.773283 -0.000000 11 6 0 -0.994665 0.118783 -0.000000 12 6 0 -0.994665 -1.421217 0.000000 13 6 0 -2.228318 -2.133467 0.000000 14 6 0 -2.228318 -3.557967 0.000000 15 6 0 -0.994665 -4.270217 0.000000 16 6 0 0.238989 -3.557967 0.000000 17 6 0 0.238989 -2.133467 0.000000 18 1 0 1.182956 -1.588467 0.000000 19 1 0 1.182956 -4.102967 0.000000 20 1 0 -0.994665 -5.360217 0.000000 21 1 0 -3.172285 -4.102967 0.000000 22 1 0 -3.172285 -1.588467 -0.000000 23 1 0 -1.938632 0.663783 -0.000000 24 1 0 1.082930 0.228283 0.000000 25 1 0 -0.374868 2.676616 -0.889981 26 1 0 -0.374868 2.676616 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6825206 0.2860463 0.2663219 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 586.5749366959 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 5.53D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.648413397 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0107 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20287 -10.19444 -10.19355 -10.19177 -10.19145 Alpha occ. eigenvalues -- -10.19140 -10.18646 -10.18526 -10.18460 -10.18215 Alpha occ. eigenvalues -- -10.18116 -10.17042 -0.83972 -0.80990 -0.78052 Alpha occ. eigenvalues -- -0.73978 -0.73329 -0.70099 -0.62337 -0.60436 Alpha occ. eigenvalues -- -0.58291 -0.55853 -0.53858 -0.50795 -0.46340 Alpha occ. eigenvalues -- -0.46030 -0.45644 -0.44238 -0.42969 -0.41337 Alpha occ. eigenvalues -- -0.41254 -0.39440 -0.37403 -0.35855 -0.35569 Alpha occ. eigenvalues -- -0.35224 -0.34106 -0.33538 -0.31211 -0.28444 Alpha occ. eigenvalues -- -0.25429 -0.24234 -0.21514 Alpha virt. eigenvalues -- -0.02364 -0.00154 0.02403 0.05800 0.09501 Alpha virt. eigenvalues -- 0.10543 0.11593 0.12049 0.13162 0.14143 Alpha virt. eigenvalues -- 0.15474 0.15581 0.16357 0.16869 0.17594 Alpha virt. eigenvalues -- 0.18679 0.19363 0.21228 0.23019 0.24698 Alpha virt. eigenvalues -- 0.25754 0.27849 0.29010 0.29870 0.31221 Alpha virt. eigenvalues -- 0.33267 0.35343 0.38085 0.43380 0.45512 Alpha virt. eigenvalues -- 0.51590 0.52192 0.52989 0.53525 0.55052 Alpha virt. eigenvalues -- 0.55486 0.55641 0.57030 0.58816 0.59151 Alpha virt. eigenvalues -- 0.59560 0.60048 0.60109 0.61433 0.61827 Alpha virt. eigenvalues -- 0.62382 0.63462 0.64732 0.64761 0.67505 Alpha virt. eigenvalues -- 0.67900 0.69439 0.70754 0.74600 0.74728 Alpha virt. eigenvalues -- 0.75887 0.76855 0.82393 0.83476 0.83697 Alpha virt. eigenvalues -- 0.84446 0.85066 0.85908 0.86671 0.87857 Alpha virt. eigenvalues -- 0.89095 0.91169 0.91472 0.92904 0.93298 Alpha virt. eigenvalues -- 0.93677 0.94973 0.95643 0.96935 0.97766 Alpha virt. eigenvalues -- 1.00772 1.02921 1.06448 1.06803 1.09318 Alpha virt. eigenvalues -- 1.13730 1.15742 1.16817 1.19469 1.24748 Alpha virt. eigenvalues -- 1.26281 1.28398 1.32154 1.33281 1.35659 Alpha virt. eigenvalues -- 1.35661 1.43584 1.44156 1.44962 1.47258 Alpha virt. eigenvalues -- 1.48087 1.49258 1.51260 1.53376 1.54883 Alpha virt. eigenvalues -- 1.63722 1.68180 1.72259 1.75547 1.78184 Alpha virt. eigenvalues -- 1.79321 1.80108 1.84562 1.87285 1.90931 Alpha virt. eigenvalues -- 1.91368 1.91703 1.95667 1.98286 1.98388 Alpha virt. eigenvalues -- 1.99883 2.02505 2.03779 2.05714 2.10267 Alpha virt. eigenvalues -- 2.12239 2.12365 2.13300 2.18420 2.20088 Alpha virt. eigenvalues -- 2.20940 2.23864 2.24787 2.24895 2.27830 Alpha virt. eigenvalues -- 2.28267 2.29965 2.35000 2.36947 2.48317 Alpha virt. eigenvalues -- 2.48583 2.50283 2.55168 2.57149 2.61373 Alpha virt. eigenvalues -- 2.61837 2.63416 2.67331 2.70118 2.72185 Alpha virt. eigenvalues -- 2.72526 2.82167 2.84368 2.91123 2.93409 Alpha virt. eigenvalues -- 2.97657 3.12932 3.34185 4.05258 4.09254 Alpha virt. eigenvalues -- 4.11365 4.12397 4.16167 4.19772 4.22611 Alpha virt. eigenvalues -- 4.32716 4.33415 4.42369 4.56298 4.68831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050240 0.363925 -0.034216 0.002672 -0.000181 0.000333 2 C 0.363925 5.034188 0.374041 -0.038028 0.005193 -0.013490 3 C -0.034216 0.374041 4.793769 0.673484 -0.023642 -0.038478 4 C 0.002672 -0.038028 0.673484 5.031673 0.361547 0.369527 5 H -0.000181 0.005193 -0.023642 0.361547 0.573361 -0.040362 6 H 0.000333 -0.013490 -0.038478 0.369527 -0.040362 0.579663 7 H -0.002169 -0.057563 0.376012 -0.050632 -0.008610 0.006462 8 H -0.037880 0.374703 -0.034141 -0.006911 -0.000085 0.002415 9 H -0.037880 0.374703 -0.034141 -0.006911 -0.000085 0.002415 10 C 0.344518 -0.034902 0.003542 -0.000147 0.000002 -0.000002 11 C -0.023498 0.001948 -0.000120 0.000004 -0.000000 -0.000000 12 C 0.003804 -0.000125 0.000001 -0.000000 0.000000 0.000000 13 C -0.000160 0.000002 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 C -0.000010 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000467 -0.000011 0.000000 0.000000 -0.000000 -0.000000 18 H 0.000067 -0.000003 -0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000009 0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.009269 0.000210 0.000001 0.000000 -0.000000 0.000000 24 H -0.055000 -0.001542 0.000241 -0.000012 0.000000 0.000002 25 H 0.374252 -0.037809 -0.002028 0.000241 -0.000002 0.000009 26 H 0.374252 -0.037809 -0.002028 0.000241 -0.000002 0.000009 7 8 9 10 11 12 1 C -0.002169 -0.037880 -0.037880 0.344518 -0.023498 0.003804 2 C -0.057563 0.374703 0.374703 -0.034902 0.001948 -0.000125 3 C 0.376012 -0.034141 -0.034141 0.003542 -0.000120 0.000001 4 C -0.050632 -0.006911 -0.006911 -0.000147 0.000004 -0.000000 5 H -0.008610 -0.000085 -0.000085 0.000002 -0.000000 0.000000 6 H 0.006462 0.002415 0.002415 -0.000002 -0.000000 0.000000 7 H 0.599504 0.003356 0.003356 0.000285 -0.000014 0.000000 8 H 0.003356 0.578659 -0.035070 -0.002114 0.000229 -0.000001 9 H 0.003356 -0.035070 0.578659 -0.002114 0.000229 -0.000001 10 C 0.000285 -0.002114 -0.002114 4.955536 0.627956 -0.016010 11 C -0.000014 0.000229 0.000229 0.627956 4.982969 0.376516 12 C 0.000000 -0.000001 -0.000001 -0.016010 0.376516 4.654608 13 C 0.000000 -0.000000 -0.000000 0.005545 -0.043804 0.512536 14 C -0.000000 -0.000000 -0.000000 -0.000248 0.005028 -0.012936 15 C 0.000000 0.000000 0.000000 0.000011 0.000376 -0.030834 16 C 0.000000 -0.000000 -0.000000 0.000356 0.005331 -0.017559 17 C -0.000000 -0.000007 -0.000007 -0.013878 -0.051816 0.525426 18 H -0.000000 -0.000003 -0.000003 0.003470 -0.014455 -0.037799 19 H -0.000000 -0.000000 -0.000000 0.000014 -0.000145 0.003103 20 H 0.000000 0.000000 0.000000 -0.000000 0.000004 0.000503 21 H -0.000000 0.000000 0.000000 0.000002 -0.000132 0.003064 22 H -0.000000 -0.000000 -0.000000 0.000208 -0.007853 -0.042231 23 H 0.000001 0.000009 0.000009 -0.060630 0.359794 -0.039229 24 H 0.000018 0.002095 0.002095 0.362129 -0.044320 -0.018535 25 H 0.002009 0.005505 -0.005710 -0.034698 -0.006746 -0.000040 26 H 0.002009 -0.005710 0.005505 -0.034698 -0.006746 -0.000040 13 14 15 16 17 18 1 C -0.000160 0.000002 0.000000 -0.000010 0.000467 0.000067 2 C 0.000002 -0.000000 -0.000000 -0.000000 -0.000011 -0.000003 3 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000003 9 H -0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000003 10 C 0.005545 -0.000248 0.000011 0.000356 -0.013878 0.003470 11 C -0.043804 0.005028 0.000376 0.005331 -0.051816 -0.014455 12 C 0.512536 -0.012936 -0.030834 -0.017559 0.525426 -0.037799 13 C 5.024889 0.501196 -0.035903 -0.038009 -0.058417 0.005572 14 C 0.501196 4.892221 0.539995 -0.025581 -0.036822 0.000201 15 C -0.035903 0.539995 4.875336 0.534620 -0.035973 0.004085 16 C -0.038009 -0.025581 0.534620 4.891087 0.513676 -0.043545 17 C -0.058417 -0.036822 -0.035973 0.513676 5.007570 0.347265 18 H 0.005572 0.000201 0.004085 -0.043545 0.347265 0.603810 19 H 0.000685 0.004051 -0.041264 0.356262 -0.038491 -0.004330 20 H 0.004197 -0.041725 0.358485 -0.041825 0.004277 -0.000150 21 H -0.037904 0.355877 -0.041205 0.004119 0.000654 0.000013 22 H 0.355391 -0.044779 0.004156 0.000274 0.005094 -0.000146 23 H -0.006084 0.000104 -0.000007 -0.000075 0.004476 -0.000087 24 H 0.000069 0.000009 -0.000018 0.000484 0.004068 0.006040 25 H 0.000003 -0.000000 -0.000000 0.000000 0.000013 0.000000 26 H 0.000003 -0.000000 -0.000000 0.000000 0.000013 0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000009 -0.009269 -0.055000 2 C 0.000000 -0.000000 0.000000 0.000000 0.000210 -0.001542 3 C 0.000000 0.000000 -0.000000 0.000000 0.000001 0.000241 4 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000012 5 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000018 8 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002095 9 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002095 10 C 0.000014 -0.000000 0.000002 0.000208 -0.060630 0.362129 11 C -0.000145 0.000004 -0.000132 -0.007853 0.359794 -0.044320 12 C 0.003103 0.000503 0.003064 -0.042231 -0.039229 -0.018535 13 C 0.000685 0.004197 -0.037904 0.355391 -0.006084 0.000069 14 C 0.004051 -0.041725 0.355877 -0.044779 0.000104 0.000009 15 C -0.041264 0.358485 -0.041205 0.004156 -0.000007 -0.000018 16 C 0.356262 -0.041825 0.004119 0.000274 -0.000075 0.000484 17 C -0.038491 0.004277 0.000654 0.005094 0.004476 0.004068 18 H -0.004330 -0.000150 0.000013 -0.000146 -0.000087 0.006040 19 H 0.593433 -0.004699 -0.000156 0.000014 0.000001 0.000015 20 H -0.004699 0.596342 -0.004715 -0.000151 -0.000000 -0.000000 21 H -0.000156 -0.004715 0.593668 -0.004440 -0.000002 0.000000 22 H 0.000014 -0.000151 -0.004440 0.600436 0.004838 0.000008 23 H 0.000001 -0.000000 -0.000002 0.004838 0.610731 0.006831 24 H 0.000015 -0.000000 0.000000 0.000008 0.006831 0.599784 25 H 0.000000 0.000000 0.000000 0.000000 0.002188 0.003184 26 H 0.000000 0.000000 0.000000 0.000000 0.002188 0.003184 25 26 1 C 0.374252 0.374252 2 C -0.037809 -0.037809 3 C -0.002028 -0.002028 4 C 0.000241 0.000241 5 H -0.000002 -0.000002 6 H 0.000009 0.000009 7 H 0.002009 0.002009 8 H 0.005505 -0.005710 9 H -0.005710 0.005505 10 C -0.034698 -0.034698 11 C -0.006746 -0.006746 12 C -0.000040 -0.000040 13 C 0.000003 0.000003 14 C -0.000000 -0.000000 15 C -0.000000 -0.000000 16 C 0.000000 0.000000 17 C 0.000013 0.000013 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.002188 0.002188 24 H 0.003184 0.003184 25 H 0.579705 -0.035438 26 H -0.035438 0.579705 Mulliken charges: 1 1 C -0.314260 2 C -0.307631 3 C -0.052297 4 C -0.336748 5 H 0.132865 6 H 0.131496 7 H 0.125976 8 H 0.154951 9 H 0.154951 10 C -0.104129 11 C -0.160735 12 C 0.135781 13 C -0.189802 14 C -0.136590 15 C -0.131859 16 C -0.139604 17 C -0.177577 18 H 0.129998 19 H 0.131507 20 H 0.129457 21 H 0.131159 22 H 0.129192 23 H 0.124003 24 H 0.129172 25 H 0.155363 26 H 0.155363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003535 2 C 0.002271 3 C 0.073679 4 C -0.072387 10 C 0.025043 11 C -0.036732 12 C 0.135781 13 C -0.060610 14 C -0.005431 15 C -0.002402 16 C -0.008096 17 C -0.047579 Electronic spatial extent (au): = 3975.0324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0200 Y= 0.2002 Z= -0.0000 Tot= 0.2012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4112 YY= -68.1573 ZZ= -77.2041 XY= -1.8194 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1797 YY= 2.4336 ZZ= -6.6133 XY= -1.8194 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2412 YYY= -23.2724 ZZZ= -0.0000 XYY= -10.6425 XXY= -9.0647 XXZ= 0.0000 XZZ= 1.7952 YZZ= 5.9664 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.1745 YYYY= -4049.3936 ZZZZ= -93.6102 XXXY= -744.7851 XXXZ= 0.0000 YYYX= -780.8323 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -870.0378 XXZZ= -218.0371 YYZZ= -804.1349 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -288.3986 N-N= 5.865749366959D+02 E-N=-2.249949925250D+03 KE= 4.607066830347D+02 Symmetry A' KE= 4.461151629531D+02 Symmetry A" KE= 1.459152008161D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.034374399 -0.000000000 0.015790090 2 6 0.033269492 0.000000000 -0.016509046 3 6 -0.023750839 -0.000000000 -0.016601183 4 6 0.014341419 0.000000000 0.024017572 5 1 -0.003833465 -0.000000000 0.005704004 6 1 0.004843387 0.000000000 0.003465514 7 1 -0.003135480 -0.000000000 -0.002793114 8 1 -0.003903414 0.001666403 0.002612554 9 1 -0.003903414 -0.001666403 0.002612554 10 6 0.034643170 0.000000000 0.022778013 11 6 -0.051581262 -0.000000000 -0.033651346 12 6 0.019582482 0.000000000 -0.002505188 13 6 -0.022839136 -0.000000000 0.012226571 14 6 0.003979623 0.000000000 0.022841982 15 6 0.020189791 0.000000000 0.004999491 16 6 0.021130802 0.000000000 -0.013021133 17 6 -0.016157176 -0.000000000 -0.024776691 18 1 -0.004665606 -0.000000000 -0.005060854 19 1 0.002071279 0.000000000 -0.001512758 20 1 0.002491781 0.000000000 0.000848008 21 1 0.000492602 0.000000000 0.002486128 22 1 -0.001407677 -0.000000000 0.002103419 23 1 -0.004820868 -0.000000000 -0.003710863 24 1 0.008679075 0.000000000 0.002900131 25 1 0.004328916 -0.001721967 -0.002621928 26 1 0.004328916 0.001721967 -0.002621928 ------------------------------------------------------------------- Cartesian Forces: Max 0.051581262 RMS 0.013334116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043843358 RMS 0.009671330 Search for a local minimum. Step number 1 out of a maximum of 135 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 0.01295 Eigenvalues --- 0.01459 0.01459 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03293 0.03293 0.03293 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.21983 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.64754 0.64754 RFO step: Lambda=-3.24001782D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.17801906 RMS(Int)= 0.00475802 Iteration 2 RMS(Cart)= 0.01024363 RMS(Int)= 0.00008080 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00008072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008072 ClnCor: largest displacement from symmetrization is 6.08D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00251 0.00000 0.00746 0.00746 2.91763 R2 2.91018 -0.00676 0.00000 -0.02010 -0.02010 2.89008 R3 2.05980 0.00432 0.00000 0.01072 0.01072 2.07052 R4 2.05980 0.00432 0.00000 0.01072 0.01072 2.07052 R5 2.91018 -0.00628 0.00000 -0.01866 -0.01866 2.89152 R6 2.05980 0.00407 0.00000 0.01010 0.01010 2.06990 R7 2.05980 0.00407 0.00000 0.01010 0.01010 2.06990 R8 2.47365 0.03543 0.00000 0.04918 0.04918 2.52283 R9 2.05980 -0.00057 0.00000 -0.00141 -0.00141 2.05839 R10 2.05980 -0.00171 0.00000 -0.00425 -0.00425 2.05555 R11 2.05980 -0.00143 0.00000 -0.00354 -0.00354 2.05626 R12 2.47365 0.04384 0.00000 0.06085 0.06085 2.53451 R13 2.05980 -0.00471 0.00000 -0.01169 -0.01169 2.04811 R14 2.91018 -0.02299 0.00000 -0.06832 -0.06832 2.84186 R15 2.05980 -0.00125 0.00000 -0.00311 -0.00311 2.05669 R16 2.69191 -0.02021 0.00000 -0.04199 -0.04198 2.64994 R17 2.69191 -0.01602 0.00000 -0.03311 -0.03311 2.65880 R18 2.69191 -0.02556 0.00000 -0.05366 -0.05364 2.63827 R19 2.05980 -0.00244 0.00000 -0.00604 -0.00604 2.05376 R20 2.69191 -0.02806 0.00000 -0.05928 -0.05928 2.63264 R21 2.05980 -0.00253 0.00000 -0.00629 -0.00629 2.05352 R22 2.69191 -0.02506 0.00000 -0.05289 -0.05290 2.63901 R23 2.05980 -0.00263 0.00000 -0.00653 -0.00653 2.05327 R24 2.69191 -0.02747 0.00000 -0.05747 -0.05749 2.63443 R25 2.05980 -0.00256 0.00000 -0.00634 -0.00634 2.05346 R26 2.05980 -0.00583 0.00000 -0.01445 -0.01445 2.04535 A1 1.91063 0.01337 0.00000 0.05705 0.05680 1.96743 A2 1.91063 -0.00320 0.00000 -0.00922 -0.00951 1.90112 A3 1.91063 -0.00320 0.00000 -0.00922 -0.00951 1.90112 A4 1.91063 -0.00342 0.00000 -0.00750 -0.00773 1.90291 A5 1.91063 -0.00342 0.00000 -0.00750 -0.00773 1.90291 A6 1.91063 -0.00013 0.00000 -0.02362 -0.02390 1.88673 A7 1.91063 0.01356 0.00000 0.05750 0.05725 1.96789 A8 1.91063 -0.00315 0.00000 -0.00854 -0.00878 1.90185 A9 1.91063 -0.00315 0.00000 -0.00854 -0.00878 1.90185 A10 1.91063 -0.00365 0.00000 -0.00914 -0.00939 1.90124 A11 1.91063 -0.00365 0.00000 -0.00914 -0.00939 1.90124 A12 1.91063 0.00003 0.00000 -0.02214 -0.02242 1.88821 A13 2.09440 0.01655 0.00000 0.06186 0.06186 2.15626 A14 2.09440 -0.01256 0.00000 -0.05195 -0.05195 2.04244 A15 2.09440 -0.00399 0.00000 -0.00991 -0.00991 2.08448 A16 2.09440 0.00517 0.00000 0.02536 0.02536 2.11976 A17 2.09440 0.00337 0.00000 0.01653 0.01653 2.11092 A18 2.09440 -0.00854 0.00000 -0.04189 -0.04189 2.05251 A19 2.09440 0.01314 0.00000 0.04915 0.04915 2.14355 A20 2.09440 -0.01465 0.00000 -0.06420 -0.06420 2.03019 A21 2.09440 0.00151 0.00000 0.01505 0.01505 2.10945 A22 2.09440 0.03578 0.00000 0.13380 0.13380 2.22819 A23 2.09440 -0.01176 0.00000 -0.03682 -0.03682 2.05757 A24 2.09440 -0.02402 0.00000 -0.09697 -0.09697 1.99742 A25 2.09440 -0.01099 0.00000 -0.03710 -0.03711 2.05728 A26 2.09440 0.02093 0.00000 0.06957 0.06956 2.16395 A27 2.09440 -0.00995 0.00000 -0.03247 -0.03245 2.06195 A28 2.09440 0.00568 0.00000 0.02107 0.02110 2.11550 A29 2.09440 -0.00354 0.00000 -0.01399 -0.01401 2.08039 A30 2.09440 -0.00213 0.00000 -0.00708 -0.00710 2.08730 A31 2.09440 0.00057 0.00000 0.00047 0.00048 2.09488 A32 2.09440 -0.00032 0.00000 -0.00039 -0.00039 2.09400 A33 2.09440 -0.00025 0.00000 -0.00008 -0.00009 2.09431 A34 2.09440 -0.00182 0.00000 -0.00898 -0.00900 2.08540 A35 2.09440 0.00088 0.00000 0.00433 0.00434 2.09874 A36 2.09440 0.00094 0.00000 0.00465 0.00466 2.09905 A37 2.09440 0.00263 0.00000 0.00869 0.00866 2.10306 A38 2.09440 -0.00111 0.00000 -0.00335 -0.00334 2.09106 A39 2.09440 -0.00152 0.00000 -0.00534 -0.00532 2.08907 A40 2.09440 0.00290 0.00000 0.01121 0.01120 2.10559 A41 2.09440 0.00232 0.00000 0.01290 0.01290 2.10730 A42 2.09440 -0.00522 0.00000 -0.02411 -0.02410 2.07029 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00191 0.00000 0.01879 0.01879 -1.02841 D3 1.04720 -0.00191 0.00000 -0.01879 -0.01879 1.02841 D4 1.04720 -0.00204 0.00000 -0.02011 -0.02009 1.02711 D5 3.14159 -0.00013 0.00000 -0.00132 -0.00130 3.14029 D6 -1.04720 -0.00395 0.00000 -0.03890 -0.03887 -1.08607 D7 -1.04720 0.00204 0.00000 0.02011 0.02009 -1.02711 D8 1.04720 0.00395 0.00000 0.03890 0.03887 1.08607 D9 3.14159 0.00013 0.00000 0.00132 0.00130 -3.14029 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -1.04720 0.00218 0.00000 0.01906 0.01907 -1.02813 D13 2.09440 0.00218 0.00000 0.01906 0.01907 2.11347 D14 1.04720 -0.00218 0.00000 -0.01906 -0.01907 1.02813 D15 -2.09440 -0.00218 0.00000 -0.01906 -0.01907 -2.11347 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 1.04720 -0.00222 0.00000 -0.01915 -0.01913 1.02806 D19 -2.09440 -0.00222 0.00000 -0.01915 -0.01913 -2.11353 D20 -1.04720 0.00222 0.00000 0.01915 0.01913 -1.02806 D21 2.09440 0.00222 0.00000 0.01915 0.01913 2.11353 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.043843 0.000450 NO RMS Force 0.009671 0.000300 NO Maximum Displacement 0.659946 0.001800 NO RMS Displacement 0.174785 0.001200 NO Predicted change in Energy=-1.772857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053615 0.000000 0.064553 2 6 0 0.096215 0.000000 1.601211 3 6 0 1.558050 0.000000 2.053241 4 6 0 1.934130 0.000000 3.334201 5 1 0 2.984369 0.000000 3.617404 6 1 0 1.196331 0.000000 4.133992 7 1 0 2.317524 0.000000 1.272425 8 1 0 -0.401404 0.887199 2.007450 9 1 0 -0.401404 -0.887199 2.007450 10 6 0 -1.514928 0.000000 -0.386582 11 6 0 -1.876949 0.000000 -1.678001 12 6 0 -3.271231 -0.000000 -2.241505 13 6 0 -3.414583 -0.000000 -3.636445 14 6 0 -4.676351 -0.000000 -4.234004 15 6 0 -5.822663 -0.000000 -3.442308 16 6 0 -5.697398 -0.000000 -2.051432 17 6 0 -4.437554 -0.000000 -1.454563 18 1 0 -4.375831 -0.000000 -0.373974 19 1 0 -6.588014 -0.000000 -1.428859 20 1 0 -6.806440 -0.000000 -3.903571 21 1 0 -4.764178 -0.000000 -5.317123 22 1 0 -2.525034 -0.000000 -4.260817 23 1 0 -1.088137 0.000000 -2.427863 24 1 0 -2.260673 0.000000 0.399879 25 1 0 0.445509 -0.886989 -0.341182 26 1 0 0.445509 0.886989 -0.341182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543946 0.000000 3 C 2.559755 1.530128 0.000000 4 C 3.826452 2.526101 1.335026 0.000000 5 H 4.674622 3.522281 2.116834 1.087752 0.000000 6 H 4.257077 2.761383 2.111958 1.088124 1.861167 7 H 2.661063 2.245509 1.089254 2.097120 2.437951 8 H 2.164007 1.095344 2.151437 2.828801 3.852601 9 H 2.164007 1.095344 2.151437 2.828801 3.852601 10 C 1.529365 2.558730 3.923764 5.073482 6.022920 11 C 2.522111 3.827089 5.071626 6.296547 7.188444 12 C 3.958656 5.109420 6.462725 7.627863 8.570843 13 C 4.999350 6.305454 7.556429 8.786276 9.672896 14 C 6.312470 7.538376 8.854219 10.048690 10.969558 15 C 6.751295 7.776258 9.201955 10.299947 11.287308 16 C 6.027410 6.848923 8.336058 9.340517 10.368643 17 C 4.639681 5.467433 6.946363 7.970610 8.989426 18 H 4.344406 4.888819 6.411109 7.318892 8.372791 19 H 6.702883 7.338954 8.859084 9.762872 10.821057 20 H 7.832410 8.828889 10.268803 11.348256 12.346052 21 H 7.152051 8.454985 9.710450 10.941331 11.826484 22 H 4.981640 6.421396 7.519236 8.807295 9.613526 23 H 2.698587 4.199539 5.204095 6.506572 7.289071 24 H 2.232386 2.645396 4.161280 5.119240 6.153286 25 H 1.095671 2.163711 2.785276 4.063396 4.785704 26 H 1.095671 2.163711 2.785276 4.063396 4.785704 6 7 8 9 10 6 H 0.000000 7 H 3.073376 0.000000 8 H 2.803937 2.952957 0.000000 9 H 2.803937 2.952957 1.774398 0.000000 10 C 5.271291 4.176122 2.785398 2.785398 0.000000 11 C 6.574521 5.128219 4.067789 4.067789 1.341203 12 C 7.784991 6.601659 5.203523 5.203523 2.554476 13 C 9.035499 7.546792 6.459096 6.459096 3.764347 14 C 10.223099 8.901407 7.616956 7.616956 4.979684 15 C 10.327952 9.406984 7.738024 7.738024 5.281481 16 C 9.261910 8.676808 6.731210 6.731210 4.501642 17 C 7.935528 7.284748 5.391026 5.391026 3.111644 18 H 7.167339 6.892869 4.717453 4.717453 2.860931 19 H 9.567724 9.306210 7.132284 7.132284 5.179049 20 H 11.342256 10.489884 8.760809 8.760809 6.353685 21 H 11.173685 9.673296 8.571480 8.571480 5.904902 22 H 9.182668 7.353036 6.677432 6.677432 4.003750 23 H 6.948147 5.028982 4.575011 4.575011 2.085421 24 H 5.088662 4.660604 2.613099 2.613099 1.083816 25 H 4.623599 2.625818 3.062854 2.496664 2.152236 26 H 4.623599 2.625818 2.496664 3.062854 2.152236 11 12 13 14 15 11 C 0.000000 12 C 1.503848 0.000000 13 C 2.489944 1.402287 0.000000 14 C 3.790751 2.438116 1.396113 0.000000 15 C 4.322202 2.819881 2.415892 1.393131 0.000000 16 C 3.838655 2.433600 2.779120 2.409596 1.396505 17 C 2.570335 1.406978 2.409788 2.789680 2.422737 18 H 2.818670 2.169750 3.401135 3.871711 3.392344 19 H 4.717648 3.414885 3.865759 3.394597 2.154005 20 H 5.408608 3.906425 3.402359 2.155566 1.086546 21 H 4.645352 3.418817 2.155477 1.086674 2.152979 22 H 2.662884 2.152773 1.086802 2.151484 3.397692 23 H 1.088356 2.191035 2.621646 4.017141 4.841986 24 H 2.113015 2.828098 4.198026 5.225741 5.239291 25 H 2.822702 4.267568 5.152263 6.494170 7.049376 26 H 2.822702 4.267568 5.152263 6.494170 7.049376 16 17 18 19 20 16 C 0.000000 17 C 1.394080 0.000000 18 H 2.135510 1.082351 0.000000 19 H 1.086644 2.150613 2.450823 0.000000 20 H 2.158795 3.407236 4.285548 2.484333 0.000000 21 H 3.396415 3.876345 4.958380 4.294761 2.483739 22 H 3.865912 3.395997 4.304998 4.952554 4.296284 23 H 4.624607 3.487967 3.876519 5.589871 5.905650 24 H 4.221374 2.859680 2.252275 4.697889 6.259687 25 H 6.437934 5.086322 4.902361 7.172184 8.128230 26 H 6.437934 5.086322 4.902361 7.172184 8.128230 21 22 23 24 25 21 H 0.000000 22 H 2.475792 0.000000 23 H 4.675585 2.329033 0.000000 24 H 6.241125 4.668188 3.061204 0.000000 25 H 7.258620 4.997440 2.737344 2.942676 0.000000 26 H 7.258620 4.997440 2.737344 2.942676 1.773977 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567875 2.236419 -0.000000 2 6 0 0.532927 3.319009 -0.000000 3 6 0 -0.034579 4.740004 -0.000000 4 6 0 0.725137 5.837787 -0.000000 5 1 0 0.285104 6.832560 -0.000000 6 1 0 1.810946 5.766845 -0.000000 7 1 0 -1.119258 4.839731 -0.000000 8 1 0 1.161689 3.187425 0.887199 9 1 0 1.161689 3.187425 -0.887199 10 6 0 -0.000000 0.816392 -0.000000 11 6 0 -0.776689 -0.277033 -0.000000 12 6 0 -0.338341 -1.715578 0.000000 13 6 0 -1.333007 -2.704034 0.000000 14 6 0 -1.004451 -4.060936 0.000000 15 6 0 0.331888 -4.454650 0.000000 16 6 0 1.334765 -3.482815 0.000000 17 6 0 1.006882 -2.127842 0.000000 18 1 0 1.808410 -1.400493 0.000000 19 1 0 2.378831 -3.784010 0.000000 20 1 0 0.591666 -5.509684 0.000000 21 1 0 -1.791535 -4.810176 0.000000 22 1 0 -2.377802 -2.404799 0.000000 23 1 0 -1.855741 -0.135031 -0.000000 24 1 0 1.080438 0.730891 0.000000 25 1 0 -1.197190 2.369488 -0.886989 26 1 0 -1.197190 2.369488 0.886989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0656910 0.2722512 0.2559846 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 584.8623844032 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 4.57D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610422/Gau-7181.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985548 -0.000000 -0.000000 -0.169395 Ang= -19.51 deg. Initial guess 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.663945440 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012531200 -0.000000000 0.006420300 2 6 0.012309511 0.000000000 -0.007104139 3 6 -0.008165652 -0.000000000 0.002962128 4 6 0.001190164 0.000000000 -0.004666788 5 1 -0.001235185 -0.000000000 0.001164875 6 1 0.001317230 0.000000000 0.001491694 7 1 0.000342613 0.000000000 -0.000863959 8 1 -0.002823236 -0.000282562 0.001673880 9 1 -0.002823236 0.000282562 0.001673880 10 6 0.010619128 0.000000000 -0.003722549 11 6 -0.019307597 -0.000000000 -0.001049360 12 6 0.017718391 0.000000000 0.007315455 13 6 -0.002839157 -0.000000000 -0.002497636 14 6 0.001813604 0.000000000 -0.000085679 15 6 -0.001201623 -0.000000000 -0.000663446 16 6 0.001591591 0.000000000 0.001094104 17 6 -0.001805565 -0.000000000 -0.003012341 18 1 0.001880101 0.000000000 0.002736363 19 1 0.000036862 0.000000000 0.000540752 20 1 -0.000172206 -0.000000000 0.000058166 21 1 0.000475771 0.000000000 -0.000241076 22 1 0.000527489 0.000000000 -0.000228886 23 1 0.000506366 0.000000000 -0.001915620 24 1 -0.003479365 -0.000000000 0.002257703 25 1 0.003027601 0.000274273 -0.001668910 26 1 0.003027601 -0.000274273 -0.001668910 ------------------------------------------------------------------- Cartesian Forces: Max 0.019307597 RMS 0.004369121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018591031 RMS 0.002220187 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-02 DEPred=-1.77D-02 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3621D-01 Trust test= 8.76D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01278 Eigenvalues --- 0.01492 0.01523 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01810 0.03293 0.03293 0.03293 0.03969 Eigenvalues --- 0.03970 0.05277 0.05322 0.09197 0.09205 Eigenvalues --- 0.12761 0.12762 0.15784 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16245 0.20915 0.22000 0.22000 Eigenvalues --- 0.22000 0.22002 0.22006 0.22884 0.23485 Eigenvalues --- 0.25424 0.28092 0.28519 0.28519 0.28906 Eigenvalues --- 0.34689 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 0.35141 0.38224 Eigenvalues --- 0.38652 0.41665 0.41790 0.41790 0.45100 Eigenvalues --- 0.64754 0.67629 RFO step: Lambda=-2.68032302D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05823. Iteration 1 RMS(Cart)= 0.03230791 RMS(Int)= 0.00016497 Iteration 2 RMS(Cart)= 0.00031735 RMS(Int)= 0.00002926 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002926 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91763 -0.00364 0.00043 -0.01324 -0.01281 2.90483 R2 2.89008 -0.00625 -0.00117 -0.02330 -0.02447 2.86561 R3 2.07052 0.00178 0.00062 0.00553 0.00615 2.07667 R4 2.07052 0.00178 0.00062 0.00553 0.00615 2.07667 R5 2.89152 -0.00623 -0.00109 -0.02320 -0.02428 2.86724 R6 2.06990 0.00167 0.00059 0.00522 0.00580 2.07570 R7 2.06990 0.00167 0.00059 0.00522 0.00580 2.07570 R8 2.52283 -0.00157 0.00286 -0.00171 0.00116 2.52399 R9 2.05839 0.00086 -0.00008 0.00256 0.00248 2.06087 R10 2.05555 -0.00089 -0.00025 -0.00275 -0.00300 2.05255 R11 2.05626 0.00020 -0.00021 0.00055 0.00035 2.05660 R12 2.53451 -0.00177 0.00354 -0.00183 0.00172 2.53622 R13 2.04811 0.00403 -0.00068 0.01195 0.01127 2.05938 R14 2.84186 -0.01859 -0.00398 -0.06942 -0.07339 2.76847 R15 2.05669 0.00169 -0.00018 0.00503 0.00485 2.06154 R16 2.64994 0.00214 -0.00244 0.00461 0.00217 2.65211 R17 2.65880 -0.00148 -0.00193 -0.00450 -0.00643 2.65238 R18 2.63827 -0.00122 -0.00312 -0.00384 -0.00696 2.63131 R19 2.05376 0.00056 -0.00035 0.00159 0.00124 2.05500 R20 2.63264 0.00163 -0.00345 0.00330 -0.00015 2.63248 R21 2.05352 0.00020 -0.00037 0.00050 0.00013 2.05365 R22 2.63901 0.00164 -0.00308 0.00327 0.00019 2.63920 R23 2.05327 0.00013 -0.00038 0.00028 -0.00010 2.05318 R24 2.63443 -0.00138 -0.00335 -0.00459 -0.00794 2.62649 R25 2.05346 0.00028 -0.00037 0.00073 0.00037 2.05382 R26 2.04535 0.00284 -0.00084 0.00831 0.00747 2.05281 A1 1.96743 -0.00061 0.00331 0.00449 0.00769 1.97512 A2 1.90112 0.00030 -0.00055 0.00176 0.00108 1.90220 A3 1.90112 0.00030 -0.00055 0.00176 0.00108 1.90220 A4 1.90291 0.00087 -0.00045 0.01072 0.01022 1.91312 A5 1.90291 0.00087 -0.00045 0.01072 0.01022 1.91312 A6 1.88673 -0.00181 -0.00139 -0.03122 -0.03263 1.85411 A7 1.96789 -0.00048 0.00333 0.00489 0.00811 1.97600 A8 1.90185 0.00033 -0.00051 0.00235 0.00173 1.90358 A9 1.90185 0.00033 -0.00051 0.00235 0.00173 1.90358 A10 1.90124 0.00074 -0.00055 0.00937 0.00876 1.91000 A11 1.90124 0.00074 -0.00055 0.00937 0.00876 1.91000 A12 1.88821 -0.00174 -0.00131 -0.03002 -0.03133 1.85688 A13 2.15626 0.00398 0.00360 0.01995 0.02355 2.17981 A14 2.04244 -0.00236 -0.00303 -0.01271 -0.01574 2.02671 A15 2.08448 -0.00162 -0.00058 -0.00724 -0.00782 2.07667 A16 2.11976 0.00062 0.00148 0.00448 0.00596 2.12571 A17 2.11092 0.00172 0.00096 0.01147 0.01243 2.12335 A18 2.05251 -0.00235 -0.00244 -0.01595 -0.01839 2.03412 A19 2.14355 0.00374 0.00286 0.01857 0.02143 2.16497 A20 2.03019 -0.00087 -0.00374 -0.00348 -0.00722 2.02297 A21 2.10945 -0.00286 0.00088 -0.01508 -0.01421 2.09524 A22 2.22819 -0.00149 0.00779 -0.00480 0.00299 2.23118 A23 2.05757 0.00181 -0.00214 0.00985 0.00770 2.06528 A24 1.99742 -0.00033 -0.00565 -0.00505 -0.01069 1.98673 A25 2.05728 0.00339 -0.00216 0.01379 0.01163 2.06891 A26 2.16395 -0.00374 0.00405 -0.01426 -0.01021 2.15375 A27 2.06195 0.00035 -0.00189 0.00047 -0.00142 2.06053 A28 2.11550 -0.00020 0.00123 -0.00040 0.00083 2.11633 A29 2.08039 -0.00002 -0.00082 -0.00063 -0.00145 2.07894 A30 2.08730 0.00022 -0.00041 0.00103 0.00062 2.08791 A31 2.09488 -0.00027 0.00003 -0.00053 -0.00050 2.09438 A32 2.09400 -0.00037 -0.00002 -0.00303 -0.00305 2.09095 A33 2.09431 0.00064 -0.00001 0.00356 0.00355 2.09786 A34 2.08540 -0.00029 -0.00052 -0.00100 -0.00152 2.08387 A35 2.09874 0.00028 0.00025 0.00134 0.00159 2.10033 A36 2.09905 0.00002 0.00027 -0.00034 -0.00007 2.09899 A37 2.10306 0.00003 0.00050 0.00016 0.00066 2.10371 A38 2.09106 0.00046 -0.00019 0.00304 0.00284 2.09390 A39 2.08907 -0.00049 -0.00031 -0.00319 -0.00350 2.08557 A40 2.10559 0.00038 0.00065 0.00130 0.00196 2.10755 A41 2.10730 -0.00195 0.00075 -0.01178 -0.01103 2.09627 A42 2.07029 0.00157 -0.00140 0.01047 0.00907 2.07936 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02841 0.00085 0.00109 0.01669 0.01778 -1.01063 D3 1.02841 -0.00085 -0.00109 -0.01669 -0.01778 1.01063 D4 1.02711 -0.00092 -0.00117 -0.01773 -0.01889 1.00822 D5 3.14029 -0.00006 -0.00008 -0.00104 -0.00111 3.13919 D6 -1.08607 -0.00177 -0.00226 -0.03442 -0.03667 -1.12275 D7 -1.02711 0.00092 0.00117 0.01773 0.01889 -1.00822 D8 1.08607 0.00177 0.00226 0.03442 0.03667 1.12275 D9 -3.14029 0.00006 0.00008 0.00104 0.00111 -3.13919 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.02813 0.00059 0.00111 0.01264 0.01380 -1.01433 D13 2.11347 0.00059 0.00111 0.01264 0.01380 2.12727 D14 1.02813 -0.00059 -0.00111 -0.01264 -0.01380 1.01433 D15 -2.11347 -0.00059 -0.00111 -0.01264 -0.01380 -2.12727 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.02806 -0.00062 -0.00111 -0.01269 -0.01385 1.01422 D19 -2.11353 -0.00062 -0.00111 -0.01269 -0.01385 -2.12737 D20 -1.02806 0.00062 0.00111 0.01269 0.01385 -1.01422 D21 2.11353 0.00062 0.00111 0.01269 0.01385 2.12737 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018591 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.138186 0.001800 NO RMS Displacement 0.032435 0.001200 NO Predicted change in Energy=-1.373678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065651 0.000000 0.054105 2 6 0 0.073316 0.000000 1.584979 3 6 0 1.516091 0.000000 2.054586 4 6 0 1.903573 0.000000 3.332782 5 1 0 2.953071 0.000000 3.612619 6 1 0 1.182778 0.000000 4.148175 7 1 0 2.275730 0.000000 1.272101 8 1 0 -0.443588 0.879487 1.992199 9 1 0 -0.443588 -0.879487 1.992199 10 6 0 -1.508020 0.000000 -0.413965 11 6 0 -1.879416 0.000000 -1.703666 12 6 0 -3.239919 -0.000000 -2.247068 13 6 0 -3.405302 -0.000000 -3.640724 14 6 0 -4.672469 -0.000000 -4.217915 15 6 0 -5.806403 -0.000000 -3.408730 16 6 0 -5.657634 -0.000000 -2.020070 17 6 0 -4.392087 -0.000000 -1.445484 18 1 0 -4.302706 -0.000000 -0.362865 19 1 0 -6.535939 -0.000000 -1.379917 20 1 0 -6.797820 -0.000000 -3.853212 21 1 0 -4.773106 -0.000000 -5.299991 22 1 0 -2.524217 -0.000000 -4.278106 23 1 0 -1.099936 0.000000 -2.466896 24 1 0 -2.263492 0.000000 0.371453 25 1 0 0.453993 -0.878983 -0.352098 26 1 0 0.453993 0.878983 -0.352098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537168 0.000000 3 C 2.550261 1.517278 0.000000 4 C 3.824600 2.530742 1.335637 0.000000 5 H 4.666444 3.521976 2.119523 1.086165 0.000000 6 H 4.280185 2.793006 2.119956 1.088307 1.849529 7 H 2.639238 2.224528 1.090567 2.094017 2.436558 8 H 2.161607 1.098416 2.148891 2.842503 3.864783 9 H 2.161607 1.098416 2.148891 2.842503 3.864783 10 C 1.516417 2.548803 3.903715 5.067255 6.009551 11 C 2.525768 3.824702 5.064971 6.298953 7.184414 12 C 3.920635 5.065778 6.412789 7.588823 8.525787 13 C 4.980465 6.277639 7.527062 8.764356 9.645718 14 C 6.282748 7.496402 8.811501 10.012859 10.930055 15 C 6.704287 7.714157 9.136013 10.241665 11.226207 16 C 5.964266 6.770536 8.250160 9.264171 10.289383 17 C 4.578954 5.396621 6.867099 7.903616 8.918281 18 H 4.257523 4.789955 6.300990 7.223275 8.273498 19 H 6.627296 7.243815 8.753913 9.666172 10.722253 20 H 7.783908 8.762786 10.199176 11.285067 12.280818 21 H 7.129269 8.419656 9.676972 10.913423 11.795271 22 H 4.981224 6.412717 7.511795 8.805165 9.605426 23 H 2.724920 4.218318 5.223734 6.531257 7.306665 24 H 2.220634 2.633118 4.137412 5.112132 6.141472 25 H 1.098928 2.160970 2.773588 4.056135 4.768331 26 H 1.098928 2.160970 2.773588 4.056135 4.768331 6 7 8 9 10 6 H 0.000000 7 H 3.076743 0.000000 8 H 2.840211 2.947327 0.000000 9 H 2.840211 2.947327 1.758975 0.000000 10 C 5.296557 4.142413 2.774191 2.774191 0.000000 11 C 6.604625 5.110815 4.061344 4.061344 1.342112 12 C 7.775563 6.542701 5.154061 5.154061 2.521853 13 C 9.039769 7.510657 6.424568 6.424568 3.743214 14 C 10.211531 8.855379 7.564552 7.564552 4.948108 15 C 10.293467 9.339757 7.661809 7.661809 5.238770 16 C 9.210780 8.589333 6.637625 6.637625 4.449591 17 C 7.897350 7.200351 5.308654 5.308654 3.062984 18 H 7.102114 6.778565 4.605716 4.605716 2.795153 19 H 9.494124 9.202104 7.018647 7.018647 5.119866 20 H 11.300979 10.421043 8.678628 8.678628 6.309548 21 H 11.168723 9.637348 8.526092 8.526092 5.876567 22 H 9.205651 7.337866 6.664776 6.664776 3.995528 23 H 6.997853 5.037382 4.592147 4.592147 2.093098 24 H 5.112768 4.627710 2.590823 2.590823 1.089779 25 H 4.642865 2.594101 3.064898 2.510256 2.150799 26 H 4.642865 2.594101 2.510256 3.064898 2.150799 11 12 13 14 15 11 C 0.000000 12 C 1.465010 0.000000 13 C 2.465871 1.403435 0.000000 14 C 3.758004 2.436480 1.392430 0.000000 15 C 4.281176 2.817144 2.412283 1.393050 0.000000 16 C 3.791443 2.428348 2.774801 2.408542 1.396606 17 C 2.525900 1.403577 2.406829 2.786573 2.419633 18 H 2.769491 2.163270 3.398484 3.872742 3.396821 19 H 4.667763 3.408181 3.861623 3.395107 2.155992 20 H 5.367610 3.903634 3.399166 2.156415 1.086495 21 H 4.615950 3.416284 2.150361 1.086745 2.155126 22 H 2.653961 2.153450 1.087459 2.149095 3.395374 23 H 1.090921 2.151244 2.587003 3.978575 4.799780 24 H 2.110363 2.794649 4.171486 5.183191 5.180927 25 H 2.836221 4.243644 5.146050 6.480568 7.021978 26 H 2.836221 4.243644 5.146050 6.480568 7.021978 16 17 18 19 20 16 C 0.000000 17 C 1.389877 0.000000 18 H 2.140597 1.086302 0.000000 19 H 1.086837 2.144854 2.453920 0.000000 20 H 2.158804 3.403631 4.290467 2.487120 0.000000 21 H 3.397097 3.873293 4.959484 4.298203 2.488501 22 H 3.862257 3.393036 4.300248 4.949082 4.294674 23 H 4.579548 3.446961 3.832060 5.543613 5.864107 24 H 4.152057 2.798603 2.167399 4.617478 6.197413 25 H 6.395836 5.045057 4.837243 7.119563 8.100568 26 H 6.395836 5.045057 4.837243 7.119563 8.100568 21 22 23 24 25 21 H 0.000000 22 H 2.470173 0.000000 23 H 4.638815 2.304139 0.000000 24 H 6.201890 4.656863 3.067586 0.000000 25 H 7.250987 5.005585 2.767612 2.946330 0.000000 26 H 7.250987 5.005585 2.767612 2.946330 1.757966 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500074 2.234539 -0.000000 2 6 0 0.634679 3.271469 0.000000 3 6 0 0.135584 4.704311 0.000000 4 6 0 0.918792 5.786213 0.000000 5 1 0 0.506568 6.791114 0.000000 6 1 0 2.004117 5.705708 0.000000 7 1 0 -0.947045 4.835654 -0.000000 8 1 0 1.271660 3.106322 0.879487 9 1 0 1.271660 3.106322 -0.879487 10 6 0 0.000000 0.802951 0.000000 11 6 0 -0.802101 -0.273106 -0.000000 12 6 0 -0.411541 -1.685096 -0.000000 13 6 0 -1.421060 -2.660031 -0.000000 14 6 0 -1.113876 -4.018154 -0.000000 15 6 0 0.216485 -4.431344 -0.000000 16 6 0 1.232080 -3.472659 0.000000 17 6 0 0.923802 -2.117402 0.000000 18 1 0 1.731670 -1.391178 0.000000 19 1 0 2.273188 -3.784602 0.000000 20 1 0 0.462480 -5.489625 -0.000000 21 1 0 -1.914500 -4.753012 -0.000000 22 1 0 -2.461645 -2.344198 -0.000000 23 1 0 -1.881404 -0.114315 -0.000000 24 1 0 1.082441 0.676701 0.000000 25 1 0 -1.137903 2.402483 -0.878983 26 1 0 -1.137903 2.402483 0.878983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0578041 0.2759020 0.2591627 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 587.3358769600 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 4.49D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610422/Gau-7181.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999883 0.000000 0.000000 0.015323 Ang= 1.76 deg. Initial guess 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.665267945 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002838261 -0.000000000 0.001097642 2 6 0.002286173 0.000000000 -0.001044622 3 6 -0.000956473 -0.000000000 0.002409729 4 6 -0.000774728 -0.000000000 -0.003426402 5 1 0.000232478 0.000000000 0.000030091 6 1 0.000046057 0.000000000 0.000438993 7 1 0.000635621 0.000000000 0.000058715 8 1 -0.000919992 -0.000092093 0.000337891 9 1 -0.000919992 0.000092093 0.000337891 10 6 0.003023479 0.000000000 -0.000559479 11 6 0.001959898 0.000000000 0.002248149 12 6 0.001240837 0.000000000 0.000007791 13 6 -0.000284368 -0.000000000 -0.001835910 14 6 0.000007950 -0.000000000 -0.001474088 15 6 -0.001762993 -0.000000000 -0.000669264 16 6 -0.001555747 -0.000000000 0.001203356 17 6 -0.002341950 -0.000000000 0.001532130 18 1 0.000240502 0.000000000 -0.000143525 19 1 -0.000272355 -0.000000000 0.000020301 20 1 -0.000139486 -0.000000000 0.000002245 21 1 -0.000008365 -0.000000000 -0.000174699 22 1 0.000299936 0.000000000 0.000009890 23 1 0.001465585 0.000000000 0.000710347 24 1 -0.000501155 -0.000000000 -0.000334150 25 1 0.000918674 0.000049386 -0.000391510 26 1 0.000918674 -0.000049386 -0.000391510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426402 RMS 0.001033504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004814299 RMS 0.000869156 Search for a local minimum. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-03 DEPred=-1.37D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0432D-01 Trust test= 9.63D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01277 Eigenvalues --- 0.01498 0.01516 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01823 0.03293 0.03293 0.03293 0.03846 Eigenvalues --- 0.03847 0.04782 0.05278 0.09306 0.09323 Eigenvalues --- 0.12852 0.12854 0.15379 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16144 0.16412 0.19467 0.21940 0.21985 Eigenvalues --- 0.22000 0.22000 0.22030 0.23087 0.23357 Eigenvalues --- 0.25851 0.28152 0.28519 0.28638 0.33002 Eigenvalues --- 0.34533 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34860 0.35658 0.38218 Eigenvalues --- 0.39805 0.41659 0.41790 0.42333 0.46463 Eigenvalues --- 0.64891 0.67939 RFO step: Lambda=-2.68894743D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.05281. Iteration 1 RMS(Cart)= 0.00637012 RMS(Int)= 0.00001285 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ClnCor: largest displacement from symmetrization is 2.72D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90483 -0.00089 0.00068 -0.00426 -0.00358 2.90125 R2 2.86561 -0.00147 0.00129 -0.00772 -0.00643 2.85918 R3 2.07667 0.00054 -0.00033 0.00222 0.00189 2.07856 R4 2.07667 0.00054 -0.00033 0.00222 0.00189 2.07856 R5 2.86724 -0.00093 0.00128 -0.00593 -0.00465 2.86259 R6 2.07570 0.00048 -0.00031 0.00203 0.00172 2.07742 R7 2.07570 0.00048 -0.00031 0.00203 0.00172 2.07742 R8 2.52399 -0.00297 -0.00006 -0.00375 -0.00381 2.52018 R9 2.06087 0.00040 -0.00013 0.00133 0.00120 2.06207 R10 2.05255 0.00023 0.00016 0.00024 0.00040 2.05295 R11 2.05660 0.00030 -0.00002 0.00080 0.00078 2.05738 R12 2.53622 -0.00106 -0.00009 -0.00088 -0.00097 2.53525 R13 2.05938 0.00011 -0.00060 0.00146 0.00086 2.06025 R14 2.76847 0.00481 0.00388 0.00657 0.01045 2.77892 R15 2.06154 0.00055 -0.00026 0.00198 0.00172 2.06327 R16 2.65211 0.00279 -0.00011 0.00614 0.00603 2.65814 R17 2.65238 0.00397 0.00034 0.00789 0.00823 2.66060 R18 2.63131 0.00191 0.00037 0.00295 0.00332 2.63463 R19 2.05500 0.00024 -0.00007 0.00072 0.00065 2.05565 R20 2.63248 0.00192 0.00001 0.00363 0.00363 2.63611 R21 2.05365 0.00017 -0.00001 0.00042 0.00042 2.05407 R22 2.63920 0.00155 -0.00001 0.00292 0.00291 2.64211 R23 2.05318 0.00013 0.00001 0.00027 0.00027 2.05345 R24 2.62649 0.00194 0.00042 0.00295 0.00337 2.62986 R25 2.05382 0.00023 -0.00002 0.00060 0.00058 2.05441 R26 2.05281 -0.00012 -0.00039 0.00040 0.00000 2.05282 A1 1.97512 -0.00060 -0.00041 0.00065 0.00024 1.97536 A2 1.90220 0.00014 -0.00006 0.00038 0.00032 1.90253 A3 1.90220 0.00014 -0.00006 0.00038 0.00032 1.90253 A4 1.91312 0.00043 -0.00054 0.00497 0.00444 1.91756 A5 1.91312 0.00043 -0.00054 0.00497 0.00444 1.91756 A6 1.85411 -0.00054 0.00172 -0.01226 -0.01054 1.84357 A7 1.97600 -0.00079 -0.00043 -0.00017 -0.00060 1.97540 A8 1.90358 0.00016 -0.00009 0.00035 0.00026 1.90384 A9 1.90358 0.00016 -0.00009 0.00035 0.00026 1.90384 A10 1.91000 0.00052 -0.00046 0.00528 0.00482 1.91482 A11 1.91000 0.00052 -0.00046 0.00528 0.00482 1.91482 A12 1.85688 -0.00056 0.00165 -0.01189 -0.01024 1.84664 A13 2.17981 0.00079 -0.00124 0.00664 0.00540 2.18521 A14 2.02671 0.00012 0.00083 -0.00108 -0.00025 2.02646 A15 2.07667 -0.00091 0.00041 -0.00556 -0.00515 2.07152 A16 2.12571 -0.00027 -0.00031 -0.00054 -0.00085 2.12486 A17 2.12335 0.00047 -0.00066 0.00432 0.00366 2.12702 A18 2.03412 -0.00020 0.00097 -0.00378 -0.00281 2.03130 A19 2.16497 0.00087 -0.00113 0.00658 0.00545 2.17042 A20 2.02297 0.00018 0.00038 0.00016 0.00054 2.02351 A21 2.09524 -0.00104 0.00075 -0.00674 -0.00599 2.08926 A22 2.23118 0.00022 -0.00016 0.00261 0.00245 2.23363 A23 2.06528 -0.00169 -0.00041 -0.00897 -0.00938 2.05590 A24 1.98673 0.00147 0.00056 0.00637 0.00693 1.99366 A25 2.06891 0.00107 -0.00061 0.00478 0.00417 2.07308 A26 2.15375 0.00060 0.00054 0.00160 0.00214 2.15588 A27 2.06053 -0.00167 0.00008 -0.00638 -0.00631 2.05422 A28 2.11633 0.00054 -0.00004 0.00253 0.00248 2.11881 A29 2.07894 -0.00046 0.00008 -0.00251 -0.00243 2.07651 A30 2.08791 -0.00008 -0.00003 -0.00002 -0.00005 2.08786 A31 2.09438 0.00043 0.00003 0.00132 0.00135 2.09572 A32 2.09095 -0.00022 0.00016 -0.00109 -0.00093 2.09002 A33 2.09786 -0.00021 -0.00019 -0.00023 -0.00042 2.09744 A34 2.08387 -0.00007 0.00008 -0.00107 -0.00099 2.08288 A35 2.10033 0.00009 -0.00008 0.00098 0.00090 2.10122 A36 2.09899 -0.00003 0.00000 0.00009 0.00010 2.09908 A37 2.10371 -0.00013 -0.00003 -0.00060 -0.00064 2.10307 A38 2.09390 -0.00009 -0.00015 -0.00017 -0.00032 2.09358 A39 2.08557 0.00021 0.00018 0.00077 0.00096 2.08653 A40 2.10755 0.00089 -0.00010 0.00421 0.00411 2.11166 A41 2.09627 -0.00070 0.00058 -0.00453 -0.00395 2.09232 A42 2.07936 -0.00019 -0.00048 0.00032 -0.00016 2.07921 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01063 0.00025 -0.00094 0.00690 0.00596 -1.00467 D3 1.01063 -0.00025 0.00094 -0.00690 -0.00596 1.00467 D4 1.00822 -0.00025 0.00100 -0.00709 -0.00609 1.00213 D5 3.13919 -0.00000 0.00006 -0.00018 -0.00013 3.13906 D6 -1.12275 -0.00049 0.00194 -0.01399 -0.01205 -1.13479 D7 -1.00822 0.00025 -0.00100 0.00709 0.00609 -1.00213 D8 1.12275 0.00049 -0.00194 0.01399 0.01205 1.13479 D9 -3.13919 0.00000 -0.00006 0.00018 0.00013 -3.13906 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.01433 0.00008 -0.00073 0.00454 0.00382 -1.01051 D13 2.12727 0.00008 -0.00073 0.00454 0.00382 2.13108 D14 1.01433 -0.00008 0.00073 -0.00454 -0.00382 1.01051 D15 -2.12727 -0.00008 0.00073 -0.00454 -0.00382 -2.13108 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 1.01422 -0.00004 0.00073 -0.00416 -0.00342 1.01079 D19 -2.12737 -0.00004 0.00073 -0.00416 -0.00342 -2.13080 D20 -1.01422 0.00004 -0.00073 0.00416 0.00342 -1.01079 D21 2.12737 0.00004 -0.00073 0.00416 0.00342 2.13080 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D54 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004814 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.024569 0.001800 NO RMS Displacement 0.006369 0.001200 NO Predicted change in Energy=-1.372745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060708 0.000000 0.056824 2 6 0 0.073566 0.000000 1.586214 3 6 0 1.512894 0.000000 2.058452 4 6 0 1.903670 0.000000 3.333536 5 1 0 2.954453 0.000000 3.609338 6 1 0 1.188087 0.000000 4.154055 7 1 0 2.274622 0.000000 1.277114 8 1 0 -0.450113 0.876831 1.992961 9 1 0 -0.450113 -0.876831 1.992961 10 6 0 -1.498341 0.000000 -0.414793 11 6 0 -1.872494 0.000000 -1.703161 12 6 0 -3.238023 -0.000000 -2.248887 13 6 0 -3.409325 -0.000000 -3.645043 14 6 0 -4.678947 -0.000000 -4.221078 15 6 0 -5.814334 -0.000000 -3.410619 16 6 0 -5.663830 -0.000000 -2.020598 17 6 0 -4.395641 -0.000000 -1.447519 18 1 0 -4.304512 -0.000000 -0.365045 19 1 0 -6.541864 -0.000000 -1.379552 20 1 0 -6.806342 -0.000000 -3.854135 21 1 0 -4.780207 -0.000000 -5.303317 22 1 0 -2.528939 -0.000000 -4.283978 23 1 0 -1.086935 0.000000 -2.461447 24 1 0 -2.257059 0.000000 0.368126 25 1 0 0.465842 -0.876293 -0.349007 26 1 0 0.465842 0.876293 -0.349007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535273 0.000000 3 C 2.546122 1.514818 0.000000 4 C 3.820422 2.530299 1.333621 0.000000 5 H 4.659566 3.520304 2.117390 1.086375 0.000000 6 H 4.283316 2.799279 2.120625 1.088720 1.848449 7 H 2.634933 2.222654 1.091201 2.089612 2.429288 8 H 2.160809 1.099325 2.150934 2.847151 3.869441 9 H 2.160809 1.099325 2.150934 2.847151 3.869441 10 C 1.513014 2.544586 3.896726 5.061980 6.001750 11 C 2.525889 3.821929 5.060690 6.295056 7.177887 12 C 3.925766 5.067013 6.412830 7.589497 8.524410 13 C 4.991698 6.284630 7.533796 8.770888 9.650062 14 C 6.295124 7.504067 8.818809 10.020132 10.935457 15 C 6.717691 7.722416 9.143249 10.249449 11.232605 16 C 5.975840 6.776932 8.254939 9.270049 10.294221 17 C 4.588539 5.401606 6.870416 7.908211 8.921641 18 H 4.264721 4.793222 6.302027 7.226411 8.275765 19 H 6.638416 7.249806 8.757796 9.671621 10.727025 20 H 7.797382 8.771005 10.206290 11.292781 12.287251 21 H 7.141763 8.427618 9.684976 10.921055 11.800864 22 H 4.993469 6.421230 7.520827 8.813316 9.611037 23 H 2.719344 4.210739 5.214268 6.521161 7.292959 24 H 2.218303 2.629744 4.131555 5.109337 6.137207 25 H 1.099929 2.160289 2.767682 4.049242 4.757055 26 H 1.099929 2.160289 2.767682 4.049242 4.757055 6 7 8 9 10 6 H 0.000000 7 H 3.075280 0.000000 8 H 2.850063 2.950500 0.000000 9 H 2.850063 2.950500 1.753663 0.000000 10 C 5.300119 4.134948 2.768554 2.768554 0.000000 11 C 6.608641 5.106918 4.056270 4.056270 1.341598 12 C 7.783837 6.543848 5.151170 5.151170 2.527924 13 C 9.053293 7.518967 6.427508 6.427508 3.753182 14 C 10.225700 8.864662 7.567441 7.567441 4.960249 15 C 10.308162 9.349120 7.664358 7.664358 5.253834 16 C 9.223617 8.596157 6.637796 6.637796 4.464293 17 C 7.909213 7.205278 5.307818 5.307818 3.075853 18 H 7.112728 6.780980 4.602762 4.602762 2.806612 19 H 9.506469 9.208056 7.017985 7.017985 5.134968 20 H 11.315564 10.430418 8.680957 8.680957 6.324867 21 H 11.183131 9.647418 8.529609 8.529609 5.887981 22 H 9.220450 7.348466 6.670107 6.670107 4.004089 23 H 6.995755 5.027614 4.584335 4.584335 2.087594 24 H 5.118817 4.621947 2.583404 2.583404 1.090236 25 H 4.644039 2.585313 3.065491 2.514714 2.151797 26 H 4.644039 2.585313 2.514714 3.065491 2.151797 11 12 13 14 15 11 C 0.000000 12 C 1.470540 0.000000 13 C 2.476439 1.406625 0.000000 14 C 3.770422 2.442498 1.394188 0.000000 15 C 4.295755 2.826128 2.416407 1.394972 0.000000 16 C 3.804602 2.436525 2.778779 2.410831 1.398145 17 C 2.536064 1.407931 2.408720 2.787991 2.422076 18 H 2.775836 2.164777 3.399962 3.874170 3.399277 19 H 4.680571 3.416300 3.865909 3.397753 2.157437 20 H 5.382336 3.912763 3.403446 2.158808 1.086639 21 H 4.627733 3.421677 2.151556 1.086966 2.156785 22 H 2.662994 2.155086 1.087804 2.150928 3.399496 23 H 1.091833 2.161565 2.606605 3.999857 4.821745 24 H 2.106685 2.794825 4.175313 5.189059 5.189713 25 H 2.840676 4.253946 5.162234 6.498437 7.041446 26 H 2.840676 4.253946 5.162234 6.498437 7.041446 16 17 18 19 20 16 C 0.000000 17 C 1.391662 0.000000 18 H 2.142102 1.086303 0.000000 19 H 1.087145 2.147299 2.456618 0.000000 20 H 2.160368 3.406358 4.293355 2.488675 0.000000 21 H 3.399563 3.874928 4.961131 4.301089 2.491054 22 H 3.866578 3.395596 4.302406 4.953711 4.298946 23 H 4.598077 3.460575 3.840273 5.561182 5.886526 24 H 4.160780 2.805370 2.174765 4.627519 6.206727 25 H 6.413656 5.060497 4.850198 7.137076 8.120250 26 H 6.413656 5.060497 4.850198 7.137076 8.120250 21 22 23 24 25 21 H 0.000000 22 H 2.471287 0.000000 23 H 4.660095 2.324005 0.000000 24 H 6.207378 4.660042 3.061972 0.000000 25 H 7.268708 5.022012 2.764310 2.948959 0.000000 26 H 7.268708 5.022012 2.764310 2.948959 1.752587 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482853 2.244626 -0.000000 2 6 0 0.661833 3.267737 0.000000 3 6 0 0.178464 4.703365 0.000000 4 6 0 0.965894 5.779701 0.000000 5 1 0 0.557775 6.786503 0.000000 6 1 0 2.051521 5.697703 0.000000 7 1 0 -0.903404 4.845781 -0.000000 8 1 0 1.301141 3.091757 0.876831 9 1 0 1.301141 3.091757 -0.876831 10 6 0 0.000000 0.810728 -0.000000 11 6 0 -0.808022 -0.260246 -0.000000 12 6 0 -0.427696 -1.680753 -0.000000 13 6 0 -1.443493 -2.653764 -0.000000 14 6 0 -1.144859 -4.015592 -0.000000 15 6 0 0.184021 -4.439883 0.000000 16 6 0 1.207354 -3.487203 0.000000 17 6 0 0.907211 -2.128292 0.000000 18 1 0 1.719738 -1.407283 0.000000 19 1 0 2.246471 -3.806767 0.000000 20 1 0 0.422614 -5.500005 0.000000 21 1 0 -1.951134 -4.744575 -0.000000 22 1 0 -2.482326 -2.331053 -0.000000 23 1 0 -1.885690 -0.084940 -0.000000 24 1 0 1.081332 0.671668 0.000000 25 1 0 -1.123145 2.423454 -0.876293 26 1 0 -1.123145 2.423454 0.876293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0464582 0.2754032 0.2586712 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 586.7817042348 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 4.55D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610422/Gau-7181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.000000 -0.000000 0.004026 Ang= 0.46 deg. Initial guess 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") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.665410111 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000274640 -0.000000000 -0.000183421 2 6 0.000108099 0.000000000 0.000146963 3 6 -0.000095019 -0.000000000 0.000409032 4 6 -0.000258555 -0.000000000 -0.000586270 5 1 0.000149299 0.000000000 -0.000054492 6 1 0.000003592 0.000000000 0.000093365 7 1 0.000166541 0.000000000 0.000062725 8 1 -0.000083163 0.000064850 0.000010148 9 1 -0.000083163 -0.000064850 0.000010148 10 6 0.000010700 0.000000000 -0.000063051 11 6 0.000360560 0.000000000 0.000003211 12 6 -0.000369184 -0.000000000 -0.000183727 13 6 0.000034654 0.000000000 0.000157330 14 6 0.000001522 0.000000000 0.000099451 15 6 0.000021691 0.000000000 -0.000119367 16 6 0.000041009 0.000000000 0.000176980 17 6 -0.000113446 -0.000000000 0.000162001 18 1 0.000052050 0.000000000 -0.000027177 19 1 0.000054036 0.000000000 -0.000006391 20 1 0.000029167 0.000000000 -0.000010696 21 1 0.000038623 0.000000000 0.000008217 22 1 0.000032376 0.000000000 -0.000019994 23 1 0.000109449 0.000000000 0.000086352 24 1 -0.000137390 -0.000000000 -0.000126721 25 1 0.000100596 -0.000089272 -0.000022308 26 1 0.000100596 0.000089272 -0.000022308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586270 RMS 0.000131370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655736 RMS 0.000122745 Search for a local minimum. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-04 DEPred=-1.37D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 8.4853D-01 1.2036D-01 Trust test= 1.04D+00 RLast= 4.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01274 Eigenvalues --- 0.01494 0.01510 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01811 0.03293 0.03293 0.03293 0.03819 Eigenvalues --- 0.03826 0.04694 0.05269 0.09286 0.09329 Eigenvalues --- 0.12864 0.12868 0.15006 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16163 0.16220 0.19467 0.21916 0.21987 Eigenvalues --- 0.22000 0.22000 0.22092 0.23122 0.23644 Eigenvalues --- 0.25950 0.27767 0.28519 0.28654 0.33436 Eigenvalues --- 0.34377 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34852 0.35820 0.38228 Eigenvalues --- 0.40546 0.41623 0.41788 0.42528 0.47908 Eigenvalues --- 0.64748 0.67318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.70708231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05926 -0.05926 Iteration 1 RMS(Cart)= 0.00341455 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.79D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90125 0.00008 -0.00021 0.00049 0.00028 2.90153 R2 2.85918 -0.00020 -0.00038 -0.00050 -0.00088 2.85831 R3 2.07856 0.00013 0.00011 0.00033 0.00044 2.07901 R4 2.07856 0.00013 0.00011 0.00033 0.00044 2.07901 R5 2.86259 -0.00006 -0.00028 -0.00003 -0.00031 2.86228 R6 2.07742 0.00010 0.00010 0.00024 0.00034 2.07776 R7 2.07742 0.00010 0.00010 0.00024 0.00034 2.07776 R8 2.52018 -0.00055 -0.00023 -0.00060 -0.00083 2.51935 R9 2.06207 0.00007 0.00007 0.00016 0.00023 2.06230 R10 2.05295 0.00013 0.00002 0.00037 0.00039 2.05334 R11 2.05738 0.00007 0.00005 0.00016 0.00021 2.05759 R12 2.53525 -0.00040 -0.00006 -0.00042 -0.00047 2.53478 R13 2.06025 0.00000 0.00005 -0.00009 -0.00004 2.06021 R14 2.77892 0.00008 0.00062 -0.00011 0.00051 2.77943 R15 2.06327 0.00002 0.00010 -0.00003 0.00007 2.06334 R16 2.65814 -0.00027 0.00036 -0.00103 -0.00068 2.65746 R17 2.66060 0.00004 0.00049 -0.00029 0.00019 2.66080 R18 2.63463 -0.00010 0.00020 -0.00052 -0.00033 2.63431 R19 2.05565 0.00004 0.00004 0.00007 0.00010 2.05575 R20 2.63611 -0.00001 0.00022 -0.00033 -0.00012 2.63600 R21 2.05407 -0.00001 0.00002 -0.00007 -0.00005 2.05402 R22 2.64211 0.00013 0.00017 0.00007 0.00024 2.64235 R23 2.05345 -0.00002 0.00002 -0.00010 -0.00008 2.05337 R24 2.62986 -0.00014 0.00020 -0.00060 -0.00040 2.62946 R25 2.05441 -0.00005 0.00003 -0.00018 -0.00015 2.05426 R26 2.05282 -0.00002 0.00000 -0.00014 -0.00014 2.05268 A1 1.97536 -0.00011 0.00001 -0.00026 -0.00025 1.97511 A2 1.90253 0.00000 0.00002 -0.00021 -0.00019 1.90233 A3 1.90253 0.00000 0.00002 -0.00021 -0.00019 1.90233 A4 1.91756 0.00006 0.00026 0.00030 0.00056 1.91812 A5 1.91756 0.00006 0.00026 0.00030 0.00056 1.91812 A6 1.84357 -0.00002 -0.00062 0.00012 -0.00051 1.84307 A7 1.97540 -0.00018 -0.00004 -0.00063 -0.00067 1.97473 A8 1.90384 0.00003 0.00002 -0.00012 -0.00011 1.90373 A9 1.90384 0.00003 0.00002 -0.00012 -0.00011 1.90373 A10 1.91482 0.00009 0.00029 0.00036 0.00064 1.91546 A11 1.91482 0.00009 0.00029 0.00036 0.00064 1.91546 A12 1.84664 -0.00003 -0.00061 0.00021 -0.00039 1.84625 A13 2.18521 0.00020 0.00032 0.00092 0.00124 2.18645 A14 2.02646 0.00007 -0.00001 0.00046 0.00045 2.02690 A15 2.07152 -0.00027 -0.00030 -0.00138 -0.00168 2.06983 A16 2.12486 -0.00017 -0.00005 -0.00096 -0.00101 2.12385 A17 2.12702 0.00015 0.00022 0.00087 0.00109 2.12811 A18 2.03130 0.00002 -0.00017 0.00009 -0.00008 2.03123 A19 2.17042 0.00011 0.00032 0.00046 0.00078 2.17120 A20 2.02351 0.00014 0.00003 0.00071 0.00075 2.02426 A21 2.08926 -0.00025 -0.00035 -0.00117 -0.00153 2.08773 A22 2.23363 -0.00066 0.00015 -0.00266 -0.00251 2.23112 A23 2.05590 0.00019 -0.00056 0.00080 0.00024 2.05614 A24 1.99366 0.00047 0.00041 0.00186 0.00227 1.99593 A25 2.07308 0.00008 0.00025 0.00000 0.00025 2.07333 A26 2.15588 -0.00026 0.00013 -0.00083 -0.00070 2.15518 A27 2.05422 0.00018 -0.00037 0.00082 0.00045 2.05467 A28 2.11881 -0.00009 0.00015 -0.00047 -0.00032 2.11849 A29 2.07651 0.00004 -0.00014 0.00025 0.00010 2.07661 A30 2.08786 0.00005 -0.00000 0.00022 0.00022 2.08808 A31 2.09572 0.00003 0.00008 0.00010 0.00018 2.09590 A32 2.09002 -0.00005 -0.00006 -0.00028 -0.00034 2.08969 A33 2.09744 0.00002 -0.00002 0.00018 0.00016 2.09760 A34 2.08288 0.00001 -0.00006 0.00013 0.00008 2.08296 A35 2.10122 -0.00003 0.00005 -0.00023 -0.00018 2.10105 A36 2.09908 0.00001 0.00001 0.00009 0.00010 2.09918 A37 2.10307 -0.00008 -0.00004 -0.00022 -0.00026 2.10282 A38 2.09358 0.00007 -0.00002 0.00030 0.00029 2.09386 A39 2.08653 0.00001 0.00006 -0.00009 -0.00003 2.08650 A40 2.11166 -0.00006 0.00024 -0.00037 -0.00013 2.11153 A41 2.09232 -0.00002 -0.00023 0.00001 -0.00023 2.09209 A42 2.07921 0.00009 -0.00001 0.00036 0.00036 2.07956 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.00467 0.00000 0.00035 -0.00006 0.00029 -1.00437 D3 1.00467 -0.00000 -0.00035 0.00006 -0.00029 1.00437 D4 1.00213 -0.00001 -0.00036 -0.00004 -0.00040 1.00173 D5 3.13906 -0.00001 -0.00001 -0.00011 -0.00011 3.13895 D6 -1.13479 -0.00002 -0.00071 0.00002 -0.00070 -1.13549 D7 -1.00213 0.00001 0.00036 0.00004 0.00040 -1.00173 D8 1.13479 0.00002 0.00071 -0.00002 0.00070 1.13549 D9 -3.13906 0.00001 0.00001 0.00011 0.00011 -3.13895 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.01051 -0.00002 0.00023 -0.00024 -0.00002 -1.01053 D13 2.13108 -0.00002 0.00023 -0.00024 -0.00002 2.13107 D14 1.01051 0.00002 -0.00023 0.00024 0.00002 1.01053 D15 -2.13108 0.00002 -0.00023 0.00024 0.00002 -2.13107 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 1.01079 0.00003 -0.00020 0.00033 0.00013 1.01092 D19 -2.13080 0.00003 -0.00020 0.00033 0.00013 -2.13067 D20 -1.01079 -0.00003 0.00020 -0.00033 -0.00013 -1.01092 D21 2.13080 -0.00003 0.00020 -0.00033 -0.00013 2.13067 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.012099 0.001800 NO RMS Displacement 0.003416 0.001200 NO Predicted change in Energy=-3.353667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060201 0.000000 0.055604 2 6 0 0.070962 0.000000 1.585414 3 6 0 1.509484 0.000000 2.059581 4 6 0 1.899957 0.000000 3.334299 5 1 0 2.951182 0.000000 3.609233 6 1 0 1.185084 0.000000 4.155583 7 1 0 2.272720 0.000000 1.279546 8 1 0 -0.453917 0.876845 1.991071 9 1 0 -0.453917 -0.876845 1.991071 10 6 0 -1.496547 0.000000 -0.418442 11 6 0 -1.869330 0.000000 -1.706948 12 6 0 -3.235928 -0.000000 -2.250723 13 6 0 -3.409629 -0.000000 -3.646220 14 6 0 -4.680285 -0.000000 -4.219552 15 6 0 -5.814085 -0.000000 -3.406982 16 6 0 -5.661041 -0.000000 -2.017109 17 6 0 -4.391862 -0.000000 -1.446749 18 1 0 -4.298109 -0.000000 -0.364573 19 1 0 -6.537662 -0.000000 -1.374266 20 1 0 -6.806814 -0.000000 -3.848775 21 1 0 -4.783422 -0.000000 -5.301589 22 1 0 -2.530385 -0.000000 -4.286818 23 1 0 -1.083162 0.000000 -2.464656 24 1 0 -2.257234 0.000000 0.362533 25 1 0 0.467696 -0.876312 -0.349069 26 1 0 0.467696 0.876312 -0.349069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535422 0.000000 3 C 2.545552 1.514655 0.000000 4 C 3.819955 2.530577 1.333182 0.000000 5 H 4.657972 3.520157 2.116580 1.086583 0.000000 6 H 4.284923 2.801256 2.120957 1.088829 1.848675 7 H 2.634493 2.222901 1.091322 2.088292 2.426469 8 H 2.160995 1.099506 2.151394 2.848481 3.870659 9 H 2.160995 1.099506 2.151394 2.848481 3.870659 10 C 1.512550 2.544115 3.895744 5.061551 6.000371 11 C 2.525774 3.821567 5.059953 6.294576 7.176288 12 C 3.924841 5.064727 6.410745 7.587475 8.521702 13 C 4.992211 6.283670 7.533515 8.770368 9.648912 14 C 6.294611 7.501465 8.817072 10.017996 10.932939 15 C 6.715406 7.717369 9.138817 10.244574 11.227518 16 C 5.972064 6.770084 8.248384 9.263167 10.287182 17 C 4.584795 5.395443 6.864418 7.902240 8.915337 18 H 4.258687 4.784479 6.293224 7.217872 8.267004 19 H 6.633402 7.241106 8.749164 9.662505 10.717902 20 H 7.794931 8.765512 10.201445 11.287356 12.281708 21 H 7.142011 8.425903 9.684394 10.919986 11.799441 22 H 4.995842 6.422625 7.523119 8.815291 9.612242 23 H 2.719956 4.211302 5.214455 6.521264 7.291643 24 H 2.218369 2.629817 4.131361 5.110150 6.137480 25 H 1.100163 2.160449 2.766738 4.048023 4.754342 26 H 1.100163 2.160449 2.766738 4.048023 4.754342 6 7 8 9 10 6 H 0.000000 7 H 3.074823 0.000000 8 H 2.853120 2.951215 0.000000 9 H 2.853120 2.951215 1.753689 0.000000 10 C 5.302155 4.134069 2.767975 2.767975 0.000000 11 C 6.610500 5.106439 4.055563 4.055563 1.341347 12 C 7.783707 6.542782 5.147936 5.147936 2.526400 13 C 9.054254 7.520124 6.425273 6.425273 3.752124 14 C 10.224746 8.864782 7.563258 7.563258 4.958289 15 C 10.304404 9.346654 7.657625 7.657625 5.250953 16 C 9.218002 8.591420 6.629367 6.629367 4.460802 17 C 7.904963 7.200648 5.300459 5.300459 3.072501 18 H 7.106140 6.773398 4.593009 4.593009 2.802081 19 H 9.498423 9.201388 7.007589 7.007589 5.130930 20 H 11.311064 10.427732 8.673635 8.673635 6.321876 21 H 11.183074 9.648858 8.526215 8.526215 5.886312 22 H 9.223819 7.352157 6.670267 6.670267 4.004142 23 H 6.998036 5.028021 4.584573 4.584573 2.087553 24 H 5.122185 4.621839 2.583204 2.583204 1.090215 25 H 4.644830 2.584263 3.065808 2.515079 2.151972 26 H 4.644830 2.584263 2.515079 3.065808 2.151972 11 12 13 14 15 11 C 0.000000 12 C 1.470810 0.000000 13 C 2.476550 1.406267 0.000000 14 C 3.770232 2.441814 1.394014 0.000000 15 C 4.295487 2.825567 2.416328 1.394909 0.000000 16 C 3.804376 2.436340 2.779003 2.410941 1.398273 17 C 2.535916 1.408033 2.408828 2.787763 2.421824 18 H 2.775056 2.164668 3.399794 3.873876 3.399181 19 H 4.680171 3.416084 3.866053 3.397867 2.157661 20 H 5.382023 3.912160 3.403217 2.158610 1.086596 21 H 4.627459 3.420895 2.151174 1.086941 2.156803 22 H 2.663217 2.154872 1.087858 2.150952 3.399529 23 H 1.091871 2.163369 2.609318 4.002368 4.823858 24 H 2.105521 2.790510 4.171105 5.183308 5.182705 25 H 2.841382 4.254532 5.164570 6.500021 7.041273 26 H 2.841382 4.254532 5.164570 6.500021 7.041273 16 17 18 19 20 16 C 0.000000 17 C 1.391448 0.000000 18 H 2.142069 1.086229 0.000000 19 H 1.087066 2.147024 2.456639 0.000000 20 H 2.160508 3.406130 4.293397 2.489104 0.000000 21 H 3.399709 3.874675 4.960811 4.301305 2.490940 22 H 3.866857 3.395745 4.302192 4.953911 4.298805 23 H 4.599704 3.461738 3.840082 5.562420 5.888630 24 H 4.153143 2.798238 2.166530 4.619365 6.199499 25 H 6.411841 5.058471 4.845727 7.134003 8.119998 26 H 6.411841 5.058471 4.845727 7.134003 8.119998 21 22 23 24 25 21 H 0.000000 22 H 2.471019 0.000000 23 H 4.662628 2.326957 0.000000 24 H 6.201927 4.657368 3.061281 0.000000 25 H 7.271150 5.026160 2.765646 2.949499 0.000000 26 H 7.271150 5.026160 2.765646 2.949499 1.752624 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473331 2.246470 0.000000 2 6 0 0.678380 3.261893 0.000000 3 6 0 0.203851 4.700296 0.000000 4 6 0 0.996260 5.772426 0.000000 5 1 0 0.591957 6.780990 0.000000 6 1 0 2.081679 5.686308 0.000000 7 1 0 -0.877178 4.849826 0.000000 8 1 0 1.316683 3.081271 0.876845 9 1 0 1.316683 3.081271 -0.876845 10 6 0 0.000000 0.809889 0.000000 11 6 0 -0.814014 -0.256222 0.000000 12 6 0 -0.438223 -1.678214 -0.000000 13 6 0 -1.456664 -2.647937 -0.000000 14 6 0 -1.161701 -4.010388 -0.000000 15 6 0 0.165906 -4.438442 -0.000000 16 6 0 1.192114 -3.488670 -0.000000 17 6 0 0.895641 -2.129174 -0.000000 18 1 0 1.709776 -1.410093 -0.000000 19 1 0 2.230308 -3.810952 -0.000000 20 1 0 0.401285 -5.499238 -0.000000 21 1 0 -1.970143 -4.736930 -0.000000 22 1 0 -2.494613 -2.322212 -0.000000 23 1 0 -1.890737 -0.074977 0.000000 24 1 0 1.080270 0.662967 0.000000 25 1 0 -1.112639 2.430105 -0.876312 26 1 0 -1.112639 2.430105 0.876312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0406027 0.2756537 0.2588682 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 586.8778921934 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 4.55D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610422/Gau-7181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002390 Ang= 0.27 deg. Initial guess 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 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) = -465.665413878 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000012694 0.000000000 -0.000108919 2 6 -0.000012480 -0.000000000 0.000100535 3 6 -0.000060035 -0.000000000 -0.000021064 4 6 -0.000030349 -0.000000000 0.000017166 5 1 0.000007906 0.000000000 -0.000024703 6 1 0.000023762 0.000000000 0.000011112 7 1 0.000019413 0.000000000 0.000008449 8 1 0.000019960 0.000000687 -0.000016529 9 1 0.000019960 -0.000000687 -0.000016529 10 6 -0.000024947 -0.000000000 0.000041797 11 6 0.000144253 0.000000000 -0.000053938 12 6 -0.000092111 -0.000000000 -0.000023429 13 6 0.000139258 0.000000000 0.000068050 14 6 -0.000116993 -0.000000000 -0.000031158 15 6 -0.000003608 -0.000000000 -0.000066468 16 6 -0.000004441 -0.000000000 0.000026078 17 6 0.000053669 0.000000000 0.000080766 18 1 -0.000003567 -0.000000000 -0.000002374 19 1 -0.000006097 -0.000000000 -0.000000515 20 1 -0.000004820 -0.000000000 -0.000007673 21 1 -0.000006691 -0.000000000 -0.000011529 22 1 -0.000003829 -0.000000000 -0.000002086 23 1 -0.000044796 -0.000000000 0.000006555 24 1 -0.000011362 -0.000000000 -0.000017562 25 1 -0.000007373 -0.000002797 0.000021983 26 1 -0.000007373 0.000002797 0.000021983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144253 RMS 0.000039703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120493 RMS 0.000024187 Search for a local minimum. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.77D-06 DEPred=-3.35D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-03 DXNew= 8.4853D-01 1.6758D-02 Trust test= 1.12D+00 RLast= 5.59D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01274 Eigenvalues --- 0.01492 0.01509 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01810 0.03293 0.03293 0.03293 0.03820 Eigenvalues --- 0.03829 0.04804 0.05266 0.09162 0.09331 Eigenvalues --- 0.12861 0.12867 0.14308 0.15678 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16149 0.16615 0.19161 0.20892 0.21927 Eigenvalues --- 0.21993 0.22002 0.22038 0.22467 0.23401 Eigenvalues --- 0.25730 0.27543 0.28566 0.28807 0.33432 Eigenvalues --- 0.34629 0.34759 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34849 0.35012 0.35800 0.38262 Eigenvalues --- 0.40213 0.41662 0.42125 0.42635 0.48213 Eigenvalues --- 0.64870 0.68204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.60596607D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20789 -0.22506 0.01717 Iteration 1 RMS(Cart)= 0.00068596 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.76D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90153 0.00006 0.00012 0.00013 0.00025 2.90178 R2 2.85831 -0.00002 -0.00007 -0.00001 -0.00008 2.85822 R3 2.07901 -0.00001 0.00006 -0.00008 -0.00002 2.07899 R4 2.07901 -0.00001 0.00006 -0.00008 -0.00002 2.07899 R5 2.86228 -0.00004 0.00002 -0.00018 -0.00016 2.86212 R6 2.07776 -0.00002 0.00004 -0.00008 -0.00004 2.07773 R7 2.07776 -0.00002 0.00004 -0.00008 -0.00004 2.07773 R8 2.51935 0.00000 -0.00011 0.00010 -0.00001 2.51934 R9 2.06230 0.00001 0.00003 0.00000 0.00003 2.06233 R10 2.05334 0.00000 0.00007 -0.00006 0.00002 2.05336 R11 2.05759 -0.00001 0.00003 -0.00005 -0.00002 2.05757 R12 2.53478 0.00000 -0.00008 0.00009 0.00001 2.53479 R13 2.06021 -0.00000 -0.00002 -0.00001 -0.00003 2.06017 R14 2.77943 0.00003 -0.00007 0.00030 0.00023 2.77966 R15 2.06334 -0.00004 -0.00001 -0.00011 -0.00012 2.06321 R16 2.65746 -0.00002 -0.00024 0.00016 -0.00008 2.65738 R17 2.66080 0.00001 -0.00010 0.00014 0.00004 2.66083 R18 2.63431 0.00012 -0.00013 0.00044 0.00032 2.63462 R19 2.05575 -0.00000 0.00001 -0.00002 -0.00001 2.05575 R20 2.63600 -0.00002 -0.00009 0.00002 -0.00007 2.63593 R21 2.05402 0.00001 -0.00002 0.00005 0.00004 2.05406 R22 2.64235 0.00007 0.00000 0.00018 0.00018 2.64253 R23 2.05337 0.00001 -0.00002 0.00004 0.00002 2.05339 R24 2.62946 0.00005 -0.00014 0.00025 0.00011 2.62956 R25 2.05426 0.00000 -0.00004 0.00005 0.00001 2.05427 R26 2.05268 -0.00000 -0.00003 0.00000 -0.00003 2.05265 A1 1.97511 -0.00001 -0.00006 -0.00000 -0.00006 1.97505 A2 1.90233 -0.00001 -0.00005 -0.00010 -0.00015 1.90218 A3 1.90233 -0.00001 -0.00005 -0.00010 -0.00015 1.90218 A4 1.91812 0.00001 0.00004 0.00005 0.00009 1.91821 A5 1.91812 0.00001 0.00004 0.00005 0.00009 1.91821 A6 1.84307 0.00001 0.00008 0.00011 0.00018 1.84325 A7 1.97473 -0.00003 -0.00013 -0.00011 -0.00024 1.97449 A8 1.90373 0.00000 -0.00003 0.00001 -0.00002 1.90371 A9 1.90373 0.00000 -0.00003 0.00001 -0.00002 1.90371 A10 1.91546 0.00001 0.00005 -0.00003 0.00002 1.91549 A11 1.91546 0.00001 0.00005 -0.00003 0.00002 1.91549 A12 1.84625 0.00001 0.00009 0.00017 0.00027 1.84652 A13 2.18645 0.00006 0.00016 0.00019 0.00036 2.18680 A14 2.02690 -0.00001 0.00010 -0.00010 0.00000 2.02690 A15 2.06983 -0.00005 -0.00026 -0.00010 -0.00036 2.06948 A16 2.12385 -0.00005 -0.00020 -0.00021 -0.00041 2.12344 A17 2.12811 0.00005 0.00016 0.00026 0.00042 2.12853 A18 2.03123 0.00000 0.00003 -0.00004 -0.00001 2.03122 A19 2.17120 0.00003 0.00007 0.00013 0.00020 2.17140 A20 2.02426 0.00001 0.00015 -0.00008 0.00007 2.02432 A21 2.08773 -0.00004 -0.00021 -0.00005 -0.00027 2.08746 A22 2.23112 -0.00012 -0.00056 -0.00006 -0.00062 2.23050 A23 2.05614 0.00009 0.00021 0.00026 0.00047 2.05661 A24 1.99593 0.00003 0.00035 -0.00020 0.00015 1.99608 A25 2.07333 -0.00001 -0.00002 -0.00003 -0.00005 2.07328 A26 2.15518 -0.00003 -0.00018 0.00008 -0.00010 2.15508 A27 2.05467 0.00004 0.00020 -0.00005 0.00015 2.05483 A28 2.11849 -0.00001 -0.00011 0.00006 -0.00005 2.11844 A29 2.07661 0.00001 0.00006 -0.00001 0.00005 2.07666 A30 2.08808 0.00000 0.00005 -0.00005 0.00000 2.08808 A31 2.09590 -0.00001 0.00001 -0.00004 -0.00002 2.09588 A32 2.08969 0.00001 -0.00005 0.00010 0.00005 2.08973 A33 2.09760 -0.00000 0.00004 -0.00006 -0.00003 2.09757 A34 2.08296 -0.00001 0.00003 -0.00005 -0.00002 2.08294 A35 2.10105 -0.00000 -0.00005 0.00002 -0.00003 2.10102 A36 2.09918 0.00001 0.00002 0.00003 0.00005 2.09923 A37 2.10282 0.00002 -0.00004 0.00013 0.00008 2.10290 A38 2.09386 -0.00001 0.00006 -0.00014 -0.00007 2.09379 A39 2.08650 -0.00000 -0.00002 0.00001 -0.00001 2.08649 A40 2.11153 -0.00003 -0.00010 -0.00005 -0.00015 2.11139 A41 2.09209 0.00002 0.00002 0.00009 0.00011 2.09220 A42 2.07956 0.00001 0.00008 -0.00004 0.00004 2.07960 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.00437 -0.00001 -0.00004 -0.00011 -0.00015 -1.00452 D3 1.00437 0.00001 0.00004 0.00011 0.00015 1.00452 D4 1.00173 0.00000 0.00002 0.00001 0.00003 1.00176 D5 3.13895 -0.00001 -0.00002 -0.00010 -0.00012 3.13883 D6 -1.13549 0.00001 0.00006 0.00012 0.00018 -1.13531 D7 -1.00173 -0.00000 -0.00002 -0.00001 -0.00003 -1.00176 D8 1.13549 -0.00001 -0.00006 -0.00012 -0.00018 1.13531 D9 -3.13895 0.00001 0.00002 0.00010 0.00012 -3.13883 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -1.01053 -0.00001 -0.00007 -0.00010 -0.00017 -1.01069 D13 2.13107 -0.00001 -0.00007 -0.00010 -0.00017 2.13090 D14 1.01053 0.00001 0.00007 0.00010 0.00017 1.01069 D15 -2.13107 0.00001 0.00007 0.00010 0.00017 -2.13090 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 1.01092 0.00001 0.00009 0.00009 0.00018 1.01110 D19 -2.13067 0.00001 0.00009 0.00009 0.00018 -2.13049 D20 -1.01092 -0.00001 -0.00009 -0.00009 -0.00018 -1.01110 D21 2.13067 -0.00001 -0.00009 -0.00009 -0.00018 2.13049 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002268 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-1.801183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060019 0.000000 0.055432 2 6 0 0.070402 0.000000 1.585440 3 6 0 1.508722 0.000000 2.059940 4 6 0 1.899329 0.000000 3.334611 5 1 0 2.950706 0.000000 3.609004 6 1 0 1.184896 0.000000 4.156264 7 1 0 2.272165 0.000000 1.280085 8 1 0 -0.454543 0.876918 1.990800 9 1 0 -0.454543 -0.876918 1.990800 10 6 0 -1.496116 0.000000 -0.419222 11 6 0 -1.868596 0.000000 -1.707819 12 6 0 -3.235517 -0.000000 -2.251109 13 6 0 -3.409681 -0.000000 -3.646506 14 6 0 -4.680711 -0.000000 -4.219419 15 6 0 -5.814151 -0.000000 -3.406408 16 6 0 -5.660502 -0.000000 -2.016506 17 6 0 -4.391074 -0.000000 -1.446559 18 1 0 -4.296909 -0.000000 -0.364434 19 1 0 -6.536897 -0.000000 -1.373347 20 1 0 -6.807055 -0.000000 -3.847833 21 1 0 -4.784317 -0.000000 -5.301431 22 1 0 -2.530685 -0.000000 -4.287440 23 1 0 -1.082654 0.000000 -2.465667 24 1 0 -2.257184 0.000000 0.361359 25 1 0 0.468091 -0.876367 -0.348822 26 1 0 0.468091 0.876367 -0.348822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535557 0.000000 3 C 2.545388 1.514568 0.000000 4 C 3.819956 2.530726 1.333177 0.000000 5 H 4.657503 3.520080 2.116345 1.086593 0.000000 6 H 4.285631 2.802005 2.121187 1.088820 1.848670 7 H 2.634171 2.222837 1.091338 2.088082 2.425754 8 H 2.161084 1.099485 2.151319 2.848776 3.870825 9 H 2.161084 1.099485 2.151319 2.848776 3.870825 10 C 1.512505 2.544140 3.895548 5.061651 6.000069 11 C 2.525868 3.821684 5.059871 6.294710 7.175952 12 C 3.924783 5.064406 6.410379 7.587287 8.521167 13 C 4.992453 6.283648 7.533540 8.770495 9.648676 14 C 6.294851 7.501297 8.816997 10.017999 10.932645 15 C 6.715234 7.716638 9.138131 10.243979 11.226697 16 C 5.971460 6.768846 8.247132 9.262046 10.285877 17 C 4.584105 5.394236 6.863172 7.901187 8.914059 18 H 4.257644 4.782825 6.291498 7.216391 8.265358 19 H 6.632599 7.239532 8.747540 9.660993 10.716270 20 H 7.794740 8.764694 10.200683 11.286657 12.280811 21 H 7.142477 8.425989 9.684634 10.920273 11.799425 22 H 4.996471 6.423112 7.523699 8.815934 9.612464 23 H 2.720611 4.212007 5.215012 6.521921 7.291750 24 H 2.218361 2.629834 4.131250 5.110463 6.137534 25 H 1.100154 2.160450 2.766417 4.047732 4.753502 26 H 1.100154 2.160450 2.766417 4.047732 4.753502 6 7 8 9 10 6 H 0.000000 7 H 3.074827 0.000000 8 H 2.854116 2.951108 0.000000 9 H 2.854116 2.951108 1.753835 0.000000 10 C 5.303102 4.133713 2.768044 2.768044 0.000000 11 C 6.611451 5.106219 4.055653 4.055653 1.341352 12 C 7.784245 6.542468 5.147484 5.147484 2.526129 13 C 9.055018 7.520284 6.425033 6.425033 3.751945 14 C 10.225332 8.864932 7.562824 7.562824 4.958139 15 C 10.304400 9.346214 7.656647 7.656647 5.250591 16 C 9.217514 8.590385 6.627933 6.627933 4.460205 17 C 7.904623 7.199537 5.299122 5.299122 3.071840 18 H 7.105413 6.771793 4.591284 4.591284 2.801329 19 H 9.497509 9.200015 7.005819 7.005819 5.130286 20 H 11.310917 10.427261 8.672545 8.672545 6.321507 21 H 11.183894 9.649367 8.525994 8.525994 5.886275 22 H 9.225057 7.352870 6.670506 6.670506 4.004178 23 H 6.999411 5.028465 4.585151 4.585151 2.087795 24 H 5.123399 4.621586 2.583327 2.583327 1.090198 25 H 4.645172 2.583803 3.065794 2.514972 2.151996 26 H 4.645172 2.583803 2.514972 3.065794 2.151996 11 12 13 14 15 11 C 0.000000 12 C 1.470930 0.000000 13 C 2.476580 1.406224 0.000000 14 C 3.770427 2.441891 1.394183 0.000000 15 C 4.295649 2.825609 2.416428 1.394874 0.000000 16 C 3.804449 2.436307 2.779046 2.410979 1.398369 17 C 2.535971 1.408053 2.408921 2.787947 2.422015 18 H 2.775138 2.164739 3.399879 3.874044 3.399357 19 H 4.680268 3.416076 3.866101 3.397875 2.157707 20 H 5.382196 3.912213 3.403334 2.158568 1.086607 21 H 4.627685 3.421001 2.151372 1.086961 2.156773 22 H 2.663231 2.154862 1.087855 2.151102 3.399613 23 H 1.091805 2.163528 2.609490 4.002707 4.824112 24 H 2.105350 2.789646 4.170279 5.182375 5.181513 25 H 2.841655 4.254813 5.165255 6.500747 7.041550 26 H 2.841655 4.254813 5.165255 6.500747 7.041550 16 17 18 19 20 16 C 0.000000 17 C 1.391506 0.000000 18 H 2.142132 1.086214 0.000000 19 H 1.087070 2.147072 2.456716 0.000000 20 H 2.160635 3.406330 4.293588 2.489190 0.000000 21 H 3.399769 3.874878 4.960999 4.301323 2.490866 22 H 3.866897 3.395829 4.302270 4.953955 4.298907 23 H 4.599830 3.461824 3.840133 5.562547 5.888901 24 H 4.151724 2.796793 2.165007 4.617916 6.198276 25 H 6.411618 5.058115 4.844945 7.133550 8.120274 26 H 6.411618 5.058115 4.844945 7.133550 8.120274 21 22 23 24 25 21 H 0.000000 22 H 2.471242 0.000000 23 H 4.663032 2.327155 0.000000 24 H 6.201096 4.656837 3.061306 0.000000 25 H 7.272149 5.027265 2.766561 2.949492 0.000000 26 H 7.272149 5.027265 2.766561 2.949492 1.752733 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471190 2.246992 -0.000000 2 6 0 0.682185 3.260728 -0.000000 3 6 0 0.209551 4.699663 -0.000000 4 6 0 1.002966 5.771042 -0.000000 5 1 0 0.599194 6.779830 -0.000000 6 1 0 2.088330 5.684360 -0.000000 7 1 0 -0.871299 4.850599 -0.000000 8 1 0 1.320099 3.079208 0.876918 9 1 0 1.320099 3.079208 -0.876918 10 6 0 0.000000 0.809755 -0.000000 11 6 0 -0.815385 -0.255314 -0.000000 12 6 0 -0.440501 -1.677671 0.000000 13 6 0 -1.459603 -2.646638 0.000000 14 6 0 -1.165508 -4.009450 0.000000 15 6 0 0.161791 -4.438343 0.000000 16 6 0 1.188658 -3.489143 0.000000 17 6 0 0.893129 -2.129381 0.000000 18 1 0 1.707732 -1.410853 0.000000 19 1 0 2.226633 -3.812143 0.000000 20 1 0 0.396458 -5.499308 0.000000 21 1 0 -1.974412 -4.735507 0.000000 22 1 0 -2.497333 -2.320225 0.000000 23 1 0 -1.891896 -0.073205 -0.000000 24 1 0 1.080023 0.661160 -0.000000 25 1 0 -1.110094 2.431716 -0.876367 26 1 0 -1.110094 2.431716 0.876367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0393191 0.2756874 0.2588928 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 586.8807582832 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 4.55D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610422/Gau-7181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000532 Ang= 0.06 deg. Initial guess 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 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) = -465.665414072 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007055 -0.000000000 -0.000022322 2 6 -0.000006654 0.000000000 0.000018050 3 6 -0.000009710 -0.000000000 -0.000014557 4 6 0.000003789 0.000000000 0.000021057 5 1 -0.000000423 -0.000000000 -0.000003910 6 1 0.000005633 0.000000000 -0.000001849 7 1 0.000002619 0.000000000 0.000002404 8 1 0.000002633 -0.000004207 -0.000005298 9 1 0.000002633 0.000004207 -0.000005298 10 6 0.000002292 0.000000000 0.000001297 11 6 0.000013716 0.000000000 0.000000649 12 6 -0.000007364 -0.000000000 -0.000008579 13 6 0.000002997 0.000000000 0.000010137 14 6 -0.000002707 -0.000000000 0.000003416 15 6 0.000013429 0.000000000 0.000000669 16 6 0.000018838 0.000000000 0.000004234 17 6 -0.000015319 -0.000000000 -0.000009695 18 1 -0.000007825 -0.000000000 -0.000001860 19 1 -0.000003309 -0.000000000 -0.000000245 20 1 -0.000000605 -0.000000000 0.000004623 21 1 0.000003626 0.000000000 0.000001632 22 1 -0.000005125 -0.000000000 -0.000002295 23 1 -0.000012112 -0.000000000 -0.000005099 24 1 0.000001048 0.000000000 -0.000000292 25 1 -0.000004579 0.000004246 0.000006567 26 1 -0.000004579 -0.000004246 0.000006567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022322 RMS 0.000006859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022396 RMS 0.000005027 Search for a local minimum. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.94D-07 DEPred=-1.80D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.54D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01275 Eigenvalues --- 0.01492 0.01508 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01810 0.03293 0.03293 0.03293 0.03821 Eigenvalues --- 0.03831 0.04732 0.05270 0.08886 0.09333 Eigenvalues --- 0.12859 0.12866 0.13347 0.15405 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16103 Eigenvalues --- 0.16148 0.16510 0.18820 0.21222 0.21934 Eigenvalues --- 0.22000 0.22039 0.22095 0.22460 0.23327 Eigenvalues --- 0.26096 0.27718 0.28588 0.28614 0.33477 Eigenvalues --- 0.34569 0.34752 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34844 0.34852 0.34961 0.35807 0.38327 Eigenvalues --- 0.40351 0.41478 0.41918 0.43233 0.49536 Eigenvalues --- 0.64949 0.67350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.01588086D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.13448 -0.14226 0.00777 0.00000 Iteration 1 RMS(Cart)= 0.00006586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.74D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 0.00001 0.00003 0.00001 0.00005 2.90183 R2 2.85822 -0.00000 -0.00000 -0.00001 -0.00001 2.85821 R3 2.07899 -0.00001 -0.00001 -0.00002 -0.00002 2.07897 R4 2.07899 -0.00001 -0.00001 -0.00002 -0.00002 2.07897 R5 2.86212 0.00000 -0.00002 0.00002 0.00000 2.86212 R6 2.07773 -0.00001 -0.00001 -0.00001 -0.00002 2.07771 R7 2.07773 -0.00001 -0.00001 -0.00001 -0.00002 2.07771 R8 2.51934 0.00002 0.00001 0.00002 0.00002 2.51936 R9 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R10 2.05336 -0.00000 -0.00000 -0.00000 -0.00000 2.05336 R11 2.05757 -0.00001 -0.00000 -0.00001 -0.00002 2.05756 R12 2.53479 0.00000 0.00000 -0.00000 0.00000 2.53479 R13 2.06017 -0.00000 -0.00000 0.00000 -0.00000 2.06017 R14 2.77966 0.00000 0.00003 -0.00001 0.00002 2.77967 R15 2.06321 -0.00001 -0.00002 -0.00000 -0.00002 2.06319 R16 2.65738 -0.00001 -0.00001 -0.00002 -0.00003 2.65735 R17 2.66083 0.00000 0.00000 0.00001 0.00001 2.66085 R18 2.63462 -0.00001 0.00005 -0.00006 -0.00001 2.63461 R19 2.05575 -0.00000 -0.00000 -0.00001 -0.00001 2.05574 R20 2.63593 -0.00001 -0.00001 -0.00001 -0.00002 2.63591 R21 2.05406 -0.00000 0.00001 -0.00001 -0.00000 2.05405 R22 2.64253 -0.00001 0.00002 -0.00003 -0.00001 2.64252 R23 2.05339 -0.00000 0.00000 -0.00001 -0.00000 2.05339 R24 2.62956 -0.00002 0.00002 -0.00007 -0.00005 2.62951 R25 2.05427 0.00000 0.00000 0.00001 0.00001 2.05427 R26 2.05265 -0.00000 -0.00000 -0.00000 -0.00001 2.05264 A1 1.97505 -0.00000 -0.00001 -0.00001 -0.00002 1.97503 A2 1.90218 -0.00000 -0.00002 -0.00001 -0.00003 1.90215 A3 1.90218 -0.00000 -0.00002 -0.00001 -0.00003 1.90215 A4 1.91821 0.00000 0.00001 0.00001 0.00002 1.91823 A5 1.91821 0.00000 0.00001 0.00001 0.00002 1.91823 A6 1.84325 0.00000 0.00003 0.00002 0.00005 1.84330 A7 1.97449 -0.00000 -0.00003 -0.00001 -0.00004 1.97445 A8 1.90371 -0.00000 -0.00000 -0.00002 -0.00002 1.90369 A9 1.90371 -0.00000 -0.00000 -0.00002 -0.00002 1.90369 A10 1.91549 0.00000 -0.00000 0.00003 0.00003 1.91551 A11 1.91549 0.00000 -0.00000 0.00003 0.00003 1.91551 A12 1.84652 0.00000 0.00004 -0.00001 0.00003 1.84655 A13 2.18680 0.00001 0.00004 0.00004 0.00008 2.18688 A14 2.02690 -0.00000 -0.00000 -0.00000 -0.00000 2.02690 A15 2.06948 -0.00001 -0.00004 -0.00004 -0.00007 2.06940 A16 2.12344 -0.00001 -0.00005 -0.00002 -0.00007 2.12337 A17 2.12853 0.00001 0.00005 0.00001 0.00006 2.12859 A18 2.03122 0.00000 -0.00000 0.00000 0.00000 2.03122 A19 2.17140 0.00001 0.00002 0.00002 0.00004 2.17144 A20 2.02432 -0.00000 0.00000 -0.00001 -0.00001 2.02432 A21 2.08746 -0.00000 -0.00002 -0.00000 -0.00003 2.08743 A22 2.23050 0.00000 -0.00006 0.00005 -0.00002 2.23048 A23 2.05661 0.00001 0.00006 0.00003 0.00009 2.05670 A24 1.99608 -0.00001 0.00000 -0.00008 -0.00007 1.99601 A25 2.07328 -0.00001 -0.00001 -0.00004 -0.00005 2.07322 A26 2.15508 0.00001 -0.00001 0.00006 0.00005 2.15513 A27 2.05483 -0.00000 0.00002 -0.00001 0.00001 2.05483 A28 2.11844 0.00000 -0.00000 0.00000 -0.00000 2.11844 A29 2.07666 0.00000 0.00001 0.00003 0.00003 2.07669 A30 2.08808 -0.00001 -0.00000 -0.00003 -0.00003 2.08805 A31 2.09588 -0.00000 -0.00000 -0.00001 -0.00001 2.09587 A32 2.08973 -0.00000 0.00001 -0.00003 -0.00002 2.08972 A33 2.09757 0.00000 -0.00000 0.00003 0.00003 2.09760 A34 2.08294 0.00000 -0.00000 0.00002 0.00001 2.08295 A35 2.10102 0.00000 -0.00000 0.00002 0.00002 2.10104 A36 2.09923 -0.00001 0.00001 -0.00004 -0.00004 2.09920 A37 2.10290 0.00000 0.00001 -0.00001 0.00000 2.10290 A38 2.09379 -0.00000 -0.00001 -0.00000 -0.00002 2.09378 A39 2.08649 0.00000 -0.00000 0.00002 0.00001 2.08651 A40 2.11139 -0.00000 -0.00002 0.00001 -0.00001 2.11138 A41 2.09220 0.00001 0.00002 0.00004 0.00005 2.09225 A42 2.07960 -0.00001 0.00000 -0.00005 -0.00004 2.07956 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00452 0.00000 -0.00002 0.00001 -0.00001 -1.00453 D3 1.00452 -0.00000 0.00002 -0.00001 0.00001 1.00453 D4 1.00176 0.00000 0.00001 0.00000 0.00001 1.00177 D5 3.13883 0.00000 -0.00002 0.00002 0.00000 3.13883 D6 -1.13531 0.00000 0.00003 -0.00001 0.00002 -1.13529 D7 -1.00176 -0.00000 -0.00001 -0.00000 -0.00001 -1.00177 D8 1.13531 -0.00000 -0.00003 0.00001 -0.00002 1.13529 D9 -3.13883 -0.00000 0.00002 -0.00002 -0.00000 -3.13883 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.01069 -0.00000 -0.00002 -0.00002 -0.00004 -1.01073 D13 2.13090 -0.00000 -0.00002 -0.00002 -0.00004 2.13086 D14 1.01069 0.00000 0.00002 0.00002 0.00004 1.01073 D15 -2.13090 0.00000 0.00002 0.00002 0.00004 -2.13086 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.01110 0.00000 0.00002 0.00001 0.00003 1.01113 D19 -2.13049 0.00000 0.00002 0.00001 0.00003 -2.13046 D20 -1.01110 -0.00000 -0.00002 -0.00001 -0.00003 -1.01113 D21 2.13049 -0.00000 -0.00002 -0.00001 -0.00003 2.13046 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-6.473990D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5125 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,26) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3332 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0866 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0888 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,24) 1.0902 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4709 -DE/DX = 0.0 ! ! R15 R(11,23) 1.0918 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4062 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4081 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3942 -DE/DX = 0.0 ! ! R19 R(13,22) 1.0879 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3949 -DE/DX = 0.0 ! ! R21 R(14,21) 1.087 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3984 -DE/DX = 0.0 ! ! R23 R(15,20) 1.0866 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3915 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0871 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,10) 113.1618 -DE/DX = 0.0 ! ! A2 A(2,1,25) 108.987 -DE/DX = 0.0 ! ! A3 A(2,1,26) 108.987 -DE/DX = 0.0 ! ! A4 A(10,1,25) 109.9055 -DE/DX = 0.0 ! ! A5 A(10,1,26) 109.9055 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.6105 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1299 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0746 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.0746 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.7493 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.7493 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.7975 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.2947 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.133 -DE/DX = 0.0 ! ! A15 A(4,3,7) 118.5723 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.664 -DE/DX = 0.0 ! ! A17 A(3,4,6) 121.9558 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.3802 -DE/DX = 0.0 ! ! A19 A(1,10,11) 124.412 -DE/DX = 0.0 ! ! A20 A(1,10,24) 115.9853 -DE/DX = 0.0 ! ! A21 A(11,10,24) 119.6027 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.798 -DE/DX = 0.0 ! ! A23 A(10,11,23) 117.835 -DE/DX = 0.0 ! ! A24 A(12,11,23) 114.367 -DE/DX = 0.0 ! ! A25 A(11,12,13) 118.7901 -DE/DX = 0.0 ! ! A26 A(11,12,17) 123.477 -DE/DX = 0.0 ! ! A27 A(13,12,17) 117.7329 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.3778 -DE/DX = 0.0 ! ! A29 A(12,13,22) 118.9838 -DE/DX = 0.0 ! ! A30 A(14,13,22) 119.6384 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.085 -DE/DX = 0.0 ! ! A32 A(13,14,21) 119.7329 -DE/DX = 0.0 ! ! A33 A(15,14,21) 120.1821 -DE/DX = 0.0 ! ! A34 A(14,15,16) 119.3435 -DE/DX = 0.0 ! ! A35 A(14,15,20) 120.3793 -DE/DX = 0.0 ! ! A36 A(16,15,20) 120.2772 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4873 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.9655 -DE/DX = 0.0 ! ! A39 A(17,16,19) 119.5471 -DE/DX = 0.0 ! ! A40 A(12,17,16) 120.9735 -DE/DX = 0.0 ! ! A41 A(12,17,18) 119.8741 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.1524 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) -57.555 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 57.555 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 57.3964 -DE/DX = 0.0 ! ! D5 D(25,1,2,8) 179.8415 -DE/DX = 0.0 ! ! D6 D(25,1,2,9) -65.0486 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -57.3964 -DE/DX = 0.0 ! ! D8 D(26,1,2,8) 65.0486 -DE/DX = 0.0 ! ! D9 D(26,1,2,9) -179.8415 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,10,24) 0.0 -DE/DX = 0.0 ! ! D12 D(25,1,10,11) -57.9085 -DE/DX = 0.0 ! ! D13 D(25,1,10,24) 122.0915 -DE/DX = 0.0 ! ! D14 D(26,1,10,11) 57.9085 -DE/DX = 0.0 ! ! D15 D(26,1,10,24) -122.0915 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 57.9317 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) -122.0683 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) -57.9317 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) 122.0683 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D25 D(7,3,4,6) 180.0 -DE/DX = 0.0 ! ! D26 D(1,10,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(1,10,11,23) 0.0 -DE/DX = 0.0 ! ! D28 D(24,10,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(24,10,11,23) 180.0 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D31 D(10,11,12,17) 0.0 -DE/DX = 0.0 ! ! D32 D(23,11,12,13) 0.0 -DE/DX = 0.0 ! ! D33 D(23,11,12,17) 180.0 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D35 D(11,12,13,22) 0.0 -DE/DX = 0.0 ! ! D36 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D37 D(17,12,13,22) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,17,16) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,17,18) 0.0 -DE/DX = 0.0 ! ! D40 D(13,12,17,16) 0.0 -DE/DX = 0.0 ! ! D41 D(13,12,17,18) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,21) 180.0 -DE/DX = 0.0 ! ! D44 D(22,13,14,15) 180.0 -DE/DX = 0.0 ! ! D45 D(22,13,14,21) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,20) 180.0 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 180.0 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 180.0 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,12) 0.0 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(19,16,17,12) 180.0 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060019 0.000000 0.055432 2 6 0 0.070402 0.000000 1.585440 3 6 0 1.508722 0.000000 2.059940 4 6 0 1.899329 0.000000 3.334611 5 1 0 2.950706 0.000000 3.609004 6 1 0 1.184896 0.000000 4.156264 7 1 0 2.272165 0.000000 1.280085 8 1 0 -0.454543 0.876918 1.990800 9 1 0 -0.454543 -0.876918 1.990800 10 6 0 -1.496116 0.000000 -0.419222 11 6 0 -1.868596 0.000000 -1.707819 12 6 0 -3.235517 -0.000000 -2.251109 13 6 0 -3.409681 -0.000000 -3.646506 14 6 0 -4.680711 -0.000000 -4.219419 15 6 0 -5.814151 -0.000000 -3.406408 16 6 0 -5.660502 -0.000000 -2.016506 17 6 0 -4.391074 -0.000000 -1.446559 18 1 0 -4.296909 -0.000000 -0.364434 19 1 0 -6.536897 -0.000000 -1.373347 20 1 0 -6.807055 -0.000000 -3.847833 21 1 0 -4.784317 -0.000000 -5.301431 22 1 0 -2.530685 -0.000000 -4.287440 23 1 0 -1.082654 0.000000 -2.465667 24 1 0 -2.257184 0.000000 0.361359 25 1 0 0.468091 -0.876367 -0.348822 26 1 0 0.468091 0.876367 -0.348822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535557 0.000000 3 C 2.545388 1.514568 0.000000 4 C 3.819956 2.530726 1.333177 0.000000 5 H 4.657503 3.520080 2.116345 1.086593 0.000000 6 H 4.285631 2.802005 2.121187 1.088820 1.848670 7 H 2.634171 2.222837 1.091338 2.088082 2.425754 8 H 2.161084 1.099485 2.151319 2.848776 3.870825 9 H 2.161084 1.099485 2.151319 2.848776 3.870825 10 C 1.512505 2.544140 3.895548 5.061651 6.000069 11 C 2.525868 3.821684 5.059871 6.294710 7.175952 12 C 3.924783 5.064406 6.410379 7.587287 8.521167 13 C 4.992453 6.283648 7.533540 8.770495 9.648676 14 C 6.294851 7.501297 8.816997 10.017999 10.932645 15 C 6.715234 7.716638 9.138131 10.243979 11.226697 16 C 5.971460 6.768846 8.247132 9.262046 10.285877 17 C 4.584105 5.394236 6.863172 7.901187 8.914059 18 H 4.257644 4.782825 6.291498 7.216391 8.265358 19 H 6.632599 7.239532 8.747540 9.660993 10.716270 20 H 7.794740 8.764694 10.200683 11.286657 12.280811 21 H 7.142477 8.425989 9.684634 10.920273 11.799425 22 H 4.996471 6.423112 7.523699 8.815934 9.612464 23 H 2.720611 4.212007 5.215012 6.521921 7.291750 24 H 2.218361 2.629834 4.131250 5.110463 6.137534 25 H 1.100154 2.160450 2.766417 4.047732 4.753502 26 H 1.100154 2.160450 2.766417 4.047732 4.753502 6 7 8 9 10 6 H 0.000000 7 H 3.074827 0.000000 8 H 2.854116 2.951108 0.000000 9 H 2.854116 2.951108 1.753835 0.000000 10 C 5.303102 4.133713 2.768044 2.768044 0.000000 11 C 6.611451 5.106219 4.055653 4.055653 1.341352 12 C 7.784245 6.542468 5.147484 5.147484 2.526129 13 C 9.055018 7.520284 6.425033 6.425033 3.751945 14 C 10.225332 8.864932 7.562824 7.562824 4.958139 15 C 10.304400 9.346214 7.656647 7.656647 5.250591 16 C 9.217514 8.590385 6.627933 6.627933 4.460205 17 C 7.904623 7.199537 5.299122 5.299122 3.071840 18 H 7.105413 6.771793 4.591284 4.591284 2.801329 19 H 9.497509 9.200015 7.005819 7.005819 5.130286 20 H 11.310917 10.427261 8.672545 8.672545 6.321507 21 H 11.183894 9.649367 8.525994 8.525994 5.886275 22 H 9.225057 7.352870 6.670506 6.670506 4.004178 23 H 6.999411 5.028465 4.585151 4.585151 2.087795 24 H 5.123399 4.621586 2.583327 2.583327 1.090198 25 H 4.645172 2.583803 3.065794 2.514972 2.151996 26 H 4.645172 2.583803 2.514972 3.065794 2.151996 11 12 13 14 15 11 C 0.000000 12 C 1.470930 0.000000 13 C 2.476580 1.406224 0.000000 14 C 3.770427 2.441891 1.394183 0.000000 15 C 4.295649 2.825609 2.416428 1.394874 0.000000 16 C 3.804449 2.436307 2.779046 2.410979 1.398369 17 C 2.535971 1.408053 2.408921 2.787947 2.422015 18 H 2.775138 2.164739 3.399879 3.874044 3.399357 19 H 4.680268 3.416076 3.866101 3.397875 2.157707 20 H 5.382196 3.912213 3.403334 2.158568 1.086607 21 H 4.627685 3.421001 2.151372 1.086961 2.156773 22 H 2.663231 2.154862 1.087855 2.151102 3.399613 23 H 1.091805 2.163528 2.609490 4.002707 4.824112 24 H 2.105350 2.789646 4.170279 5.182375 5.181513 25 H 2.841655 4.254813 5.165255 6.500747 7.041550 26 H 2.841655 4.254813 5.165255 6.500747 7.041550 16 17 18 19 20 16 C 0.000000 17 C 1.391506 0.000000 18 H 2.142132 1.086214 0.000000 19 H 1.087070 2.147072 2.456716 0.000000 20 H 2.160635 3.406330 4.293588 2.489190 0.000000 21 H 3.399769 3.874878 4.960999 4.301323 2.490866 22 H 3.866897 3.395829 4.302270 4.953955 4.298907 23 H 4.599830 3.461824 3.840133 5.562547 5.888901 24 H 4.151724 2.796793 2.165007 4.617916 6.198276 25 H 6.411618 5.058115 4.844945 7.133550 8.120274 26 H 6.411618 5.058115 4.844945 7.133550 8.120274 21 22 23 24 25 21 H 0.000000 22 H 2.471242 0.000000 23 H 4.663032 2.327155 0.000000 24 H 6.201096 4.656837 3.061306 0.000000 25 H 7.272149 5.027265 2.766561 2.949492 0.000000 26 H 7.272149 5.027265 2.766561 2.949492 1.752733 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471190 2.246992 0.000000 2 6 0 0.682185 3.260728 0.000000 3 6 0 0.209551 4.699663 0.000000 4 6 0 1.002966 5.771042 0.000000 5 1 0 0.599194 6.779830 0.000000 6 1 0 2.088330 5.684360 0.000000 7 1 0 -0.871299 4.850599 0.000000 8 1 0 1.320099 3.079208 0.876918 9 1 0 1.320099 3.079208 -0.876918 10 6 0 0.000000 0.809755 0.000000 11 6 0 -0.815385 -0.255314 0.000000 12 6 0 -0.440501 -1.677671 -0.000000 13 6 0 -1.459603 -2.646638 -0.000000 14 6 0 -1.165508 -4.009450 -0.000000 15 6 0 0.161791 -4.438343 -0.000000 16 6 0 1.188658 -3.489143 -0.000000 17 6 0 0.893129 -2.129381 -0.000000 18 1 0 1.707732 -1.410853 -0.000000 19 1 0 2.226633 -3.812143 -0.000000 20 1 0 0.396458 -5.499308 -0.000000 21 1 0 -1.974412 -4.735507 -0.000000 22 1 0 -2.497333 -2.320225 -0.000000 23 1 0 -1.891896 -0.073205 0.000000 24 1 0 1.080023 0.661160 0.000000 25 1 0 -1.110094 2.431716 -0.876367 26 1 0 -1.110094 2.431716 0.876367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0393191 0.2756874 0.2588928 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19559 -10.18977 -10.18841 -10.18771 -10.18769 Alpha occ. eigenvalues -- -10.18752 -10.18703 -10.18624 -10.18585 -10.18566 Alpha occ. eigenvalues -- -10.18511 -10.17530 -0.85254 -0.81133 -0.78171 Alpha occ. eigenvalues -- -0.74617 -0.74043 -0.70227 -0.63451 -0.60606 Alpha occ. eigenvalues -- -0.58871 -0.56113 -0.54287 -0.51042 -0.46446 Alpha occ. eigenvalues -- -0.45814 -0.45556 -0.44654 -0.43092 -0.42000 Alpha occ. eigenvalues -- -0.41534 -0.39239 -0.37229 -0.36212 -0.36206 Alpha occ. eigenvalues -- -0.35110 -0.34057 -0.33271 -0.33020 -0.28798 Alpha occ. eigenvalues -- -0.25042 -0.24699 -0.21301 Alpha virt. eigenvalues -- -0.02906 0.00436 0.01834 0.06204 0.09594 Alpha virt. eigenvalues -- 0.10352 0.11713 0.12197 0.13382 0.14145 Alpha virt. eigenvalues -- 0.15434 0.15766 0.16684 0.17645 0.17821 Alpha virt. eigenvalues -- 0.18985 0.20077 0.21123 0.22775 0.25426 Alpha virt. eigenvalues -- 0.26631 0.28841 0.29305 0.30782 0.32186 Alpha virt. eigenvalues -- 0.34347 0.35602 0.39482 0.43200 0.45455 Alpha virt. eigenvalues -- 0.50742 0.51997 0.54053 0.55020 0.55484 Alpha virt. eigenvalues -- 0.55531 0.56626 0.57477 0.58536 0.59284 Alpha virt. eigenvalues -- 0.59824 0.59888 0.60240 0.61641 0.62175 Alpha virt. eigenvalues -- 0.62611 0.63224 0.64923 0.65213 0.67023 Alpha virt. eigenvalues -- 0.67400 0.68323 0.71364 0.74604 0.74900 Alpha virt. eigenvalues -- 0.75866 0.77412 0.83237 0.83301 0.83581 Alpha virt. eigenvalues -- 0.84228 0.85386 0.85817 0.86670 0.87681 Alpha virt. eigenvalues -- 0.89117 0.89591 0.91313 0.92629 0.93336 Alpha virt. eigenvalues -- 0.93829 0.94614 0.95016 0.96746 0.97741 Alpha virt. eigenvalues -- 1.02285 1.02748 1.05381 1.07614 1.09161 Alpha virt. eigenvalues -- 1.13834 1.16079 1.18049 1.20661 1.22467 Alpha virt. eigenvalues -- 1.24903 1.25894 1.31018 1.31644 1.34086 Alpha virt. eigenvalues -- 1.37260 1.43602 1.44766 1.46555 1.47567 Alpha virt. eigenvalues -- 1.48249 1.49631 1.51665 1.55407 1.56563 Alpha virt. eigenvalues -- 1.64803 1.67974 1.74966 1.77549 1.79662 Alpha virt. eigenvalues -- 1.82167 1.82703 1.83459 1.89766 1.90714 Alpha virt. eigenvalues -- 1.91029 1.92276 1.94776 1.96643 1.99322 Alpha virt. eigenvalues -- 1.99623 2.03137 2.05250 2.05573 2.10697 Alpha virt. eigenvalues -- 2.12095 2.14580 2.15629 2.17265 2.19567 Alpha virt. eigenvalues -- 2.19718 2.22758 2.24326 2.25270 2.28255 Alpha virt. eigenvalues -- 2.30881 2.31587 2.33525 2.38995 2.47472 Alpha virt. eigenvalues -- 2.49079 2.53465 2.53913 2.59326 2.63032 Alpha virt. eigenvalues -- 2.65302 2.66502 2.69647 2.72423 2.75556 Alpha virt. eigenvalues -- 2.76989 2.80872 2.84746 2.92513 2.94837 Alpha virt. eigenvalues -- 3.00769 3.19317 3.42437 4.08264 4.10351 Alpha virt. eigenvalues -- 4.11186 4.12061 4.15687 4.20541 4.23777 Alpha virt. eigenvalues -- 4.33205 4.34414 4.43742 4.55913 4.72408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044654 0.366625 -0.027878 0.002432 -0.000136 0.000160 2 C 0.366625 5.036635 0.376244 -0.035729 0.004521 -0.010388 3 C -0.027878 0.376244 4.790064 0.670741 -0.020199 -0.037124 4 C 0.002432 -0.035729 0.670741 5.030217 0.364063 0.369521 5 H -0.000136 0.004521 -0.020199 0.364063 0.565528 -0.043924 6 H 0.000160 -0.010388 -0.037124 0.369521 -0.043924 0.578597 7 H -0.003345 -0.064225 0.375229 -0.047511 -0.008410 0.006074 8 H -0.040169 0.371052 -0.035834 -0.006030 -0.000085 0.001980 9 H -0.040169 0.371052 -0.035834 -0.006030 -0.000085 0.001980 10 C 0.350310 -0.028590 0.003019 -0.000123 0.000001 0.000002 11 C -0.015679 0.001634 -0.000098 0.000002 -0.000000 -0.000000 12 C 0.003293 -0.000106 0.000001 -0.000000 0.000000 0.000000 13 C -0.000170 0.000002 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 C -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000249 -0.000005 0.000000 0.000000 0.000000 -0.000000 18 H -0.000048 -0.000005 0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000013 0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.008724 0.000133 0.000003 0.000000 -0.000000 0.000000 24 H -0.063580 -0.002633 0.000292 -0.000008 0.000000 0.000002 25 H 0.370498 -0.039969 -0.001642 0.000200 -0.000001 0.000007 26 H 0.370498 -0.039969 -0.001642 0.000200 -0.000001 0.000007 7 8 9 10 11 12 1 C -0.003345 -0.040169 -0.040169 0.350310 -0.015679 0.003293 2 C -0.064225 0.371052 0.371052 -0.028590 0.001634 -0.000106 3 C 0.375229 -0.035834 -0.035834 0.003019 -0.000098 0.000001 4 C -0.047511 -0.006030 -0.006030 -0.000123 0.000002 -0.000000 5 H -0.008410 -0.000085 -0.000085 0.000001 -0.000000 0.000000 6 H 0.006074 0.001980 0.001980 0.000002 -0.000000 0.000000 7 H 0.603831 0.003829 0.003829 0.000353 -0.000012 -0.000000 8 H 0.003829 0.587018 -0.037200 -0.001555 0.000196 -0.000001 9 H 0.003829 -0.037200 0.587018 -0.001555 0.000196 -0.000001 10 C 0.000353 -0.001555 -0.001555 4.987063 0.599340 -0.012628 11 C -0.000012 0.000196 0.000196 0.599340 5.005450 0.398380 12 C -0.000000 -0.000001 -0.000001 -0.012628 0.398380 4.583736 13 C 0.000000 -0.000000 -0.000000 0.007229 -0.042774 0.509205 14 C -0.000000 -0.000000 -0.000000 -0.000303 0.006316 -0.010786 15 C -0.000000 0.000000 0.000000 0.000022 0.000453 -0.033814 16 C 0.000000 -0.000000 -0.000000 0.000159 0.007051 -0.009953 17 C -0.000000 -0.000002 -0.000002 -0.015997 -0.063154 0.525949 18 H -0.000000 -0.000001 -0.000001 0.005350 -0.014187 -0.037714 19 H -0.000000 -0.000000 -0.000000 0.000003 -0.000182 0.003170 20 H 0.000000 0.000000 0.000000 -0.000000 0.000006 0.000678 21 H -0.000000 0.000000 0.000000 0.000002 -0.000166 0.003321 22 H -0.000000 -0.000000 -0.000000 0.000242 -0.010373 -0.044957 23 H 0.000002 0.000009 0.000009 -0.065665 0.355383 -0.043325 24 H 0.000024 0.002432 0.002432 0.363145 -0.041313 -0.013791 25 H 0.002433 0.005759 -0.005846 -0.036512 -0.006486 -0.000032 26 H 0.002433 -0.005846 0.005759 -0.036512 -0.006486 -0.000032 13 14 15 16 17 18 1 C -0.000170 0.000002 0.000000 -0.000003 0.000249 -0.000048 2 C 0.000002 -0.000000 -0.000000 -0.000000 -0.000005 -0.000005 3 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 6 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000001 9 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000001 10 C 0.007229 -0.000303 0.000022 0.000159 -0.015997 0.005350 11 C -0.042774 0.006316 0.000453 0.007051 -0.063154 -0.014187 12 C 0.509205 -0.010786 -0.033814 -0.009953 0.525949 -0.037714 13 C 5.046816 0.505768 -0.034708 -0.047083 -0.062379 0.006631 14 C 0.505768 4.875508 0.549094 -0.024999 -0.043421 0.000251 15 C -0.034708 0.549094 4.860551 0.543131 -0.036368 0.004886 16 C -0.047083 -0.024999 0.543131 4.871598 0.520197 -0.049040 17 C -0.062379 -0.043421 -0.036368 0.520197 5.026241 0.349936 18 H 0.006631 0.000251 0.004886 -0.049040 0.349936 0.609087 19 H 0.000883 0.004592 -0.043112 0.357133 -0.039305 -0.005608 20 H 0.004675 -0.043048 0.358665 -0.043071 0.004729 -0.000180 21 H -0.038919 0.357007 -0.043176 0.004629 0.000822 0.000017 22 H 0.353185 -0.046844 0.004822 0.000340 0.006315 -0.000177 23 H -0.010449 0.000335 -0.000009 -0.000153 0.006567 -0.000025 24 H 0.000061 0.000009 -0.000006 0.000130 0.004046 0.005122 25 H 0.000004 -0.000000 -0.000000 0.000000 0.000011 0.000002 26 H 0.000004 -0.000000 -0.000000 0.000000 0.000011 0.000002 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000013 -0.008724 -0.063580 2 C 0.000000 -0.000000 0.000000 0.000000 0.000133 -0.002633 3 C 0.000000 0.000000 -0.000000 0.000000 0.000003 0.000292 4 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000008 5 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000024 8 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002432 9 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002432 10 C 0.000003 -0.000000 0.000002 0.000242 -0.065665 0.363145 11 C -0.000182 0.000006 -0.000166 -0.010373 0.355383 -0.041313 12 C 0.003170 0.000678 0.003321 -0.044957 -0.043325 -0.013791 13 C 0.000883 0.004675 -0.038919 0.353185 -0.010449 0.000061 14 C 0.004592 -0.043048 0.357007 -0.046844 0.000335 0.000009 15 C -0.043112 0.358665 -0.043176 0.004822 -0.000009 -0.000006 16 C 0.357133 -0.043071 0.004629 0.000340 -0.000153 0.000130 17 C -0.039305 0.004729 0.000822 0.006315 0.006567 0.004046 18 H -0.005608 -0.000180 0.000017 -0.000177 -0.000025 0.005122 19 H 0.599470 -0.005451 -0.000191 0.000018 0.000003 0.000005 20 H -0.005451 0.600514 -0.005503 -0.000181 -0.000000 -0.000000 21 H -0.000191 -0.005503 0.599078 -0.005689 -0.000009 0.000000 22 H 0.000018 -0.000181 -0.005689 0.609402 0.007988 0.000007 23 H 0.000003 -0.000000 -0.000009 0.007988 0.630235 0.006729 24 H 0.000005 -0.000000 0.000000 0.000007 0.006729 0.603162 25 H 0.000000 0.000000 0.000000 0.000001 0.002188 0.003717 26 H 0.000000 0.000000 0.000000 0.000001 0.002188 0.003717 25 26 1 C 0.370498 0.370498 2 C -0.039969 -0.039969 3 C -0.001642 -0.001642 4 C 0.000200 0.000200 5 H -0.000001 -0.000001 6 H 0.000007 0.000007 7 H 0.002433 0.002433 8 H 0.005759 -0.005846 9 H -0.005846 0.005759 10 C -0.036512 -0.036512 11 C -0.006486 -0.006486 12 C -0.000032 -0.000032 13 C 0.000004 0.000004 14 C -0.000000 -0.000000 15 C -0.000000 -0.000000 16 C 0.000000 0.000000 17 C 0.000011 0.000011 18 H 0.000002 0.000002 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000001 0.000001 23 H 0.002188 0.002188 24 H 0.003717 0.003717 25 H 0.589176 -0.038228 26 H -0.038228 0.589176 Mulliken charges: 1 1 C -0.308807 2 C -0.306279 3 C -0.055340 4 C -0.341944 5 H 0.138730 6 H 0.133108 7 H 0.125467 8 H 0.154448 9 H 0.154448 10 C -0.116802 11 C -0.173496 12 C 0.179408 13 C -0.197982 14 C -0.129478 15 C -0.130432 16 C -0.130067 17 C -0.184436 18 H 0.125698 19 H 0.128573 20 H 0.128169 21 H 0.128777 22 H 0.125914 23 H 0.116588 24 H 0.126298 25 H 0.154721 26 H 0.154721 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000634 2 C 0.002616 3 C 0.070126 4 C -0.070107 10 C 0.009496 11 C -0.056908 12 C 0.179408 13 C -0.072069 14 C -0.000702 15 C -0.002263 16 C -0.001494 17 C -0.058738 Electronic spatial extent (au): = 4083.5282 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0172 Y= 0.0430 Z= 0.0000 Tot= 0.0463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9201 YY= -68.1648 ZZ= -77.1074 XY= -0.4756 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4773 YY= 2.2326 ZZ= -6.7100 XY= -0.4756 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2105 YYY= -29.8286 ZZZ= 0.0000 XYY= -3.1519 XXY= -4.2912 XXZ= 0.0000 XZZ= -0.0070 YZZ= 4.1465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.4517 YYYY= -4814.1787 ZZZZ= -93.3082 XXXY= -188.2267 XXXZ= 0.0000 YYYX= -211.3985 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -863.6917 XXZZ= -100.3878 YYZZ= -948.2584 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -74.4121 N-N= 5.868807582832D+02 E-N=-2.250701773325D+03 KE= 4.610142676241D+02 Symmetry A' KE= 4.464180562565D+02 Symmetry A" KE= 1.459621136756D+01 B after Tr= 0.024700 0.000000 -0.004468 Rot= 1.000000 -0.000000 -0.000109 -0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 C,11,B11,10,A10,1,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,15,A19,16,D18,0 H,13,B21,14,A20,15,D19,0 H,11,B22,12,A21,13,D20,0 H,10,B23,1,A22,2,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.53555663 B2=1.51456819 B3=1.33317652 B4=1.08659324 B5=1.08881971 B6=1.09133841 B7=1.09948531 B8=1.09948531 B9=1.51250504 B10=1.34135212 B11=1.47093026 B12=1.4062242 B13=1.39418337 B14=1.39487399 B15=1.39836901 B16=1.39150551 B17=1.08621425 B18=1.08707039 B19=1.08660703 B20=1.0869605 B21=1.08785546 B22=1.09180501 B23=1.09019762 B24=1.10015436 B25=1.10015436 A1=113.12986393 A2=125.29468766 A3=121.66404616 A4=121.95576064 A5=116.13302332 A6=109.07457049 A7=109.07457049 A8=113.16177914 A9=124.41198053 A10=127.79799692 A11=118.79005277 A12=121.37779181 A13=120.08496556 A14=119.34346292 A15=120.48734282 A16=119.15235016 A17=119.96552808 A18=120.37934909 A19=120.18211416 A20=119.63842764 A21=114.36701043 A22=115.98527057 A23=108.98697371 A24=108.98697371 D1=180. D2=180. D3=0. D4=0. D5=122.4450432 D6=-122.4450432 D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=0. D14=0. D15=180. D16=180. D17=180. D18=180. D19=180. D20=0. D21=0. D22=57.39643953 D23=-57.39643953 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C12H14\AVANAARTSEN\06-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H14\\0,1\C,-0. 0600186489,0.0000000004,0.0554320659\C,0.0704015797,0.0000000004,1.585 4401513\C,1.5087222218,0.0000000007,2.0599404354\C,1.8993291124,0.0000 000007,3.3346113272\H,2.9507060702,0.0000000009,3.6090040438\H,1.18489 56566,0.0000000006,4.1562640519\H,2.2721649278,0.0000000008,1.28008483 08\H,-0.4545428799,0.8769175289,1.99080037\H,-0.4545428796,-0.87691752 82,1.99080037\C,-1.49611584,0.0000000002,-0.4192218704\C,-1.868596324, 0.0000000001,-1.7078194792\C,-3.2355170872,-0.0000000001,-2.2511089506 \C,-3.4096806243,-0.0000000002,-3.6465062317\C,-4.68071082,-0.00000000 04,-4.2194194066\C,-5.8141507479,-0.0000000006,-3.406408108\C,-5.66050 18242,-0.0000000005,-2.016505994\C,-4.3910737133,-0.0000000003,-1.4465 587651\H,-4.2969091813,-0.0000000003,-0.364433796\H,-6.5368971633,-0.0 000000007,-1.3733471867\H,-6.8070550378,-0.0000000007,-3.8478329739\H, -4.7843170551,-0.0000000004,-5.3014309027\H,-2.5306847273,0.,-4.287439 7012\H,-1.0826537897,0.0000000002,-2.4656667659\H,-2.2571839301,0.,0.3 613588226\H,0.4680914405,-0.8763665326,-0.3488216244\H,0.4680914402,0. 8763665336,-0.3488216244\\Version=ES64L-G16RevB.01\State=1-A'\HF=-465. 6654141\RMSD=4.905e-09\RMSF=6.859e-06\Dipole=0.0176441,0.,0.0046009\Qu adrupole=2.5866756,-4.9886948,2.4020191,0.,-0.9015493,0.\PG=CS [SG(C12 H10),X(H4)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 12 minutes 16.5 seconds. Elapsed time: 0 days 0 hours 12 minutes 16.4 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:28:40 2019. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-5066/610422/Gau-7181.chk" ------ C12H14 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0600186489,0.0000000004,0.0554320659 C,0,0.0704015797,0.0000000004,1.5854401513 C,0,1.5087222218,0.0000000007,2.0599404354 C,0,1.8993291124,0.0000000007,3.3346113272 H,0,2.9507060702,0.0000000009,3.6090040438 H,0,1.1848956566,0.0000000006,4.1562640519 H,0,2.2721649278,0.0000000008,1.2800848308 H,0,-0.4545428799,0.8769175289,1.99080037 H,0,-0.4545428796,-0.8769175282,1.99080037 C,0,-1.49611584,0.0000000002,-0.4192218704 C,0,-1.868596324,0.0000000001,-1.7078194792 C,0,-3.2355170872,-0.0000000001,-2.2511089506 C,0,-3.4096806243,-0.0000000002,-3.6465062317 C,0,-4.68071082,-0.0000000004,-4.2194194066 C,0,-5.8141507479,-0.0000000006,-3.406408108 C,0,-5.6605018242,-0.0000000005,-2.016505994 C,0,-4.3910737133,-0.0000000003,-1.4465587651 H,0,-4.2969091813,-0.0000000003,-0.364433796 H,0,-6.5368971633,-0.0000000007,-1.3733471867 H,0,-6.8070550378,-0.0000000007,-3.8478329739 H,0,-4.7843170551,-0.0000000004,-5.3014309027 H,0,-2.5306847273,0.,-4.2874397012 H,0,-1.0826537897,0.0000000002,-2.4656667659 H,0,-2.2571839301,0.,0.3613588226 H,0,0.4680914405,-0.8763665326,-0.3488216244 H,0,0.4680914402,0.8763665336,-0.3488216244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5125 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3332 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(10,24) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4709 calculate D2E/DX2 analytically ! ! R15 R(11,23) 1.0918 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4062 calculate D2E/DX2 analytically ! ! R17 R(12,17) 1.4081 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.3942 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0879 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.3949 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.087 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.3984 calculate D2E/DX2 analytically ! ! R23 R(15,20) 1.0866 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3915 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0871 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 113.1618 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 108.987 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 108.987 calculate D2E/DX2 analytically ! ! A4 A(10,1,25) 109.9055 calculate D2E/DX2 analytically ! ! A5 A(10,1,26) 109.9055 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 105.6105 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.1299 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.0746 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.0746 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.7493 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.7493 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 105.7975 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 125.2947 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 116.133 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 118.5723 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.664 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 121.9558 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 116.3802 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 124.412 calculate D2E/DX2 analytically ! ! A20 A(1,10,24) 115.9853 calculate D2E/DX2 analytically ! ! A21 A(11,10,24) 119.6027 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 127.798 calculate D2E/DX2 analytically ! ! A23 A(10,11,23) 117.835 calculate D2E/DX2 analytically ! ! A24 A(12,11,23) 114.367 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 118.7901 calculate D2E/DX2 analytically ! ! A26 A(11,12,17) 123.477 calculate D2E/DX2 analytically ! ! A27 A(13,12,17) 117.7329 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 121.3778 calculate D2E/DX2 analytically ! ! A29 A(12,13,22) 118.9838 calculate D2E/DX2 analytically ! ! A30 A(14,13,22) 119.6384 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 120.085 calculate D2E/DX2 analytically ! ! A32 A(13,14,21) 119.7329 calculate D2E/DX2 analytically ! ! A33 A(15,14,21) 120.1821 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 119.3435 calculate D2E/DX2 analytically ! ! A35 A(14,15,20) 120.3793 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 120.2772 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 120.4873 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 119.9655 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 119.5471 calculate D2E/DX2 analytically ! ! A40 A(12,17,16) 120.9735 calculate D2E/DX2 analytically ! ! A41 A(12,17,18) 119.8741 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 119.1524 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,8) -57.555 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,9) 57.555 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,3) 57.3964 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,8) 179.8415 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,9) -65.0486 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -57.3964 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,8) 65.0486 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,9) -179.8415 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,24) 0.0 calculate D2E/DX2 analytically ! ! D12 D(25,1,10,11) -57.9085 calculate D2E/DX2 analytically ! ! D13 D(25,1,10,24) 122.0915 calculate D2E/DX2 analytically ! ! D14 D(26,1,10,11) 57.9085 calculate D2E/DX2 analytically ! ! D15 D(26,1,10,24) -122.0915 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 57.9317 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,7) -122.0683 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,4) -57.9317 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,7) 122.0683 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(1,10,11,23) 0.0 calculate D2E/DX2 analytically ! ! D28 D(24,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(24,10,11,23) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,11,12,17) 0.0 calculate D2E/DX2 analytically ! ! D32 D(23,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D33 D(23,11,12,17) 180.0 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,22) 0.0 calculate D2E/DX2 analytically ! ! D36 D(17,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(17,12,13,22) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,16) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,17,18) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,12,17,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,12,17,18) 180.0 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,21) 180.0 calculate D2E/DX2 analytically ! ! D44 D(22,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D45 D(22,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,20) 180.0 calculate D2E/DX2 analytically ! ! D48 D(21,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(21,14,15,20) 0.0 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,19) 180.0 calculate D2E/DX2 analytically ! ! D52 D(20,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,12) 0.0 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D56 D(19,16,17,12) 180.0 calculate D2E/DX2 analytically ! ! D57 D(19,16,17,18) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.060019 0.000000 0.055432 2 6 0 0.070402 0.000000 1.585440 3 6 0 1.508722 0.000000 2.059940 4 6 0 1.899329 0.000000 3.334611 5 1 0 2.950706 0.000000 3.609004 6 1 0 1.184896 0.000000 4.156264 7 1 0 2.272165 0.000000 1.280085 8 1 0 -0.454543 0.876918 1.990800 9 1 0 -0.454543 -0.876918 1.990800 10 6 0 -1.496116 0.000000 -0.419222 11 6 0 -1.868596 0.000000 -1.707819 12 6 0 -3.235517 -0.000000 -2.251109 13 6 0 -3.409681 -0.000000 -3.646506 14 6 0 -4.680711 -0.000000 -4.219419 15 6 0 -5.814151 -0.000000 -3.406408 16 6 0 -5.660502 -0.000000 -2.016506 17 6 0 -4.391074 -0.000000 -1.446559 18 1 0 -4.296909 -0.000000 -0.364434 19 1 0 -6.536897 -0.000000 -1.373347 20 1 0 -6.807055 -0.000000 -3.847833 21 1 0 -4.784317 -0.000000 -5.301431 22 1 0 -2.530685 -0.000000 -4.287440 23 1 0 -1.082654 0.000000 -2.465667 24 1 0 -2.257184 0.000000 0.361359 25 1 0 0.468091 -0.876367 -0.348822 26 1 0 0.468091 0.876367 -0.348822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535557 0.000000 3 C 2.545388 1.514568 0.000000 4 C 3.819956 2.530726 1.333177 0.000000 5 H 4.657503 3.520080 2.116345 1.086593 0.000000 6 H 4.285631 2.802005 2.121187 1.088820 1.848670 7 H 2.634171 2.222837 1.091338 2.088082 2.425754 8 H 2.161084 1.099485 2.151319 2.848776 3.870825 9 H 2.161084 1.099485 2.151319 2.848776 3.870825 10 C 1.512505 2.544140 3.895548 5.061651 6.000069 11 C 2.525868 3.821684 5.059871 6.294710 7.175952 12 C 3.924783 5.064406 6.410379 7.587287 8.521167 13 C 4.992453 6.283648 7.533540 8.770495 9.648676 14 C 6.294851 7.501297 8.816997 10.017999 10.932645 15 C 6.715234 7.716638 9.138131 10.243979 11.226697 16 C 5.971460 6.768846 8.247132 9.262046 10.285877 17 C 4.584105 5.394236 6.863172 7.901187 8.914059 18 H 4.257644 4.782825 6.291498 7.216391 8.265358 19 H 6.632599 7.239532 8.747540 9.660993 10.716270 20 H 7.794740 8.764694 10.200683 11.286657 12.280811 21 H 7.142477 8.425989 9.684634 10.920273 11.799425 22 H 4.996471 6.423112 7.523699 8.815934 9.612464 23 H 2.720611 4.212007 5.215012 6.521921 7.291750 24 H 2.218361 2.629834 4.131250 5.110463 6.137534 25 H 1.100154 2.160450 2.766417 4.047732 4.753502 26 H 1.100154 2.160450 2.766417 4.047732 4.753502 6 7 8 9 10 6 H 0.000000 7 H 3.074827 0.000000 8 H 2.854116 2.951108 0.000000 9 H 2.854116 2.951108 1.753835 0.000000 10 C 5.303102 4.133713 2.768044 2.768044 0.000000 11 C 6.611451 5.106219 4.055653 4.055653 1.341352 12 C 7.784245 6.542468 5.147484 5.147484 2.526129 13 C 9.055018 7.520284 6.425033 6.425033 3.751945 14 C 10.225332 8.864932 7.562824 7.562824 4.958139 15 C 10.304400 9.346214 7.656647 7.656647 5.250591 16 C 9.217514 8.590385 6.627933 6.627933 4.460205 17 C 7.904623 7.199537 5.299122 5.299122 3.071840 18 H 7.105413 6.771793 4.591284 4.591284 2.801329 19 H 9.497509 9.200015 7.005819 7.005819 5.130286 20 H 11.310917 10.427261 8.672545 8.672545 6.321507 21 H 11.183894 9.649367 8.525994 8.525994 5.886275 22 H 9.225057 7.352870 6.670506 6.670506 4.004178 23 H 6.999411 5.028465 4.585151 4.585151 2.087795 24 H 5.123399 4.621586 2.583327 2.583327 1.090198 25 H 4.645172 2.583803 3.065794 2.514972 2.151996 26 H 4.645172 2.583803 2.514972 3.065794 2.151996 11 12 13 14 15 11 C 0.000000 12 C 1.470930 0.000000 13 C 2.476580 1.406224 0.000000 14 C 3.770427 2.441891 1.394183 0.000000 15 C 4.295649 2.825609 2.416428 1.394874 0.000000 16 C 3.804449 2.436307 2.779046 2.410979 1.398369 17 C 2.535971 1.408053 2.408921 2.787947 2.422015 18 H 2.775138 2.164739 3.399879 3.874044 3.399357 19 H 4.680268 3.416076 3.866101 3.397875 2.157707 20 H 5.382196 3.912213 3.403334 2.158568 1.086607 21 H 4.627685 3.421001 2.151372 1.086961 2.156773 22 H 2.663231 2.154862 1.087855 2.151102 3.399613 23 H 1.091805 2.163528 2.609490 4.002707 4.824112 24 H 2.105350 2.789646 4.170279 5.182375 5.181513 25 H 2.841655 4.254813 5.165255 6.500747 7.041550 26 H 2.841655 4.254813 5.165255 6.500747 7.041550 16 17 18 19 20 16 C 0.000000 17 C 1.391506 0.000000 18 H 2.142132 1.086214 0.000000 19 H 1.087070 2.147072 2.456716 0.000000 20 H 2.160635 3.406330 4.293588 2.489190 0.000000 21 H 3.399769 3.874878 4.960999 4.301323 2.490866 22 H 3.866897 3.395829 4.302270 4.953955 4.298907 23 H 4.599830 3.461824 3.840133 5.562547 5.888901 24 H 4.151724 2.796793 2.165007 4.617916 6.198276 25 H 6.411618 5.058115 4.844945 7.133550 8.120274 26 H 6.411618 5.058115 4.844945 7.133550 8.120274 21 22 23 24 25 21 H 0.000000 22 H 2.471242 0.000000 23 H 4.663032 2.327155 0.000000 24 H 6.201096 4.656837 3.061306 0.000000 25 H 7.272149 5.027265 2.766561 2.949492 0.000000 26 H 7.272149 5.027265 2.766561 2.949492 1.752733 26 26 H 0.000000 Stoichiometry C12H14 Framework group CS[SG(C12H10),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471190 2.246992 -0.000000 2 6 0 0.682185 3.260728 -0.000000 3 6 0 0.209551 4.699663 -0.000000 4 6 0 1.002966 5.771042 -0.000000 5 1 0 0.599194 6.779830 -0.000000 6 1 0 2.088330 5.684360 -0.000000 7 1 0 -0.871299 4.850599 -0.000000 8 1 0 1.320099 3.079208 0.876918 9 1 0 1.320099 3.079208 -0.876918 10 6 0 0.000000 0.809755 -0.000000 11 6 0 -0.815385 -0.255314 -0.000000 12 6 0 -0.440501 -1.677671 0.000000 13 6 0 -1.459603 -2.646638 0.000000 14 6 0 -1.165508 -4.009450 0.000000 15 6 0 0.161791 -4.438343 0.000000 16 6 0 1.188658 -3.489143 0.000000 17 6 0 0.893129 -2.129381 0.000000 18 1 0 1.707732 -1.410853 0.000000 19 1 0 2.226633 -3.812143 0.000000 20 1 0 0.396458 -5.499308 0.000000 21 1 0 -1.974412 -4.735507 0.000000 22 1 0 -2.497333 -2.320225 0.000000 23 1 0 -1.891896 -0.073205 -0.000000 24 1 0 1.080023 0.661160 0.000000 25 1 0 -1.110094 2.431716 -0.876367 26 1 0 -1.110094 2.431716 0.876367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0393191 0.2756874 0.2588928 Standard basis: 6-31G(d) (6D, 7F) There are 156 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 586.8807582832 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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= 208 RedAO= T EigKep= 4.55D-04 NBF= 156 52 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 156 52 Initial guess from the checkpoint file: "/scratch/webmo-5066/610422/Gau-7181.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 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) = -465.665414072 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 208 NBasis= 208 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 208 NOA= 43 NOB= 43 NVA= 165 NVB= 165 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 75. 75 vectors produced by pass 0 Test12= 9.46D-15 1.33D-09 XBig12= 2.52D+02 1.21D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.46D-15 1.33D-09 XBig12= 3.73D+01 1.46D+00. 75 vectors produced by pass 2 Test12= 9.46D-15 1.33D-09 XBig12= 2.90D-01 7.10D-02. 75 vectors produced by pass 3 Test12= 9.46D-15 1.33D-09 XBig12= 6.44D-04 2.88D-03. 75 vectors produced by pass 4 Test12= 9.46D-15 1.33D-09 XBig12= 5.18D-07 5.56D-05. 48 vectors produced by pass 5 Test12= 9.46D-15 1.33D-09 XBig12= 4.07D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 9.46D-15 1.33D-09 XBig12= 2.44D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 426 with 75 vectors. Isotropic polarizability for W= 0.000000 130.66 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19559 -10.18976 -10.18841 -10.18771 -10.18769 Alpha occ. eigenvalues -- -10.18752 -10.18703 -10.18624 -10.18585 -10.18566 Alpha occ. eigenvalues -- -10.18511 -10.17530 -0.85254 -0.81133 -0.78171 Alpha occ. eigenvalues -- -0.74617 -0.74043 -0.70227 -0.63451 -0.60606 Alpha occ. eigenvalues -- -0.58871 -0.56113 -0.54287 -0.51042 -0.46446 Alpha occ. eigenvalues -- -0.45814 -0.45556 -0.44654 -0.43092 -0.42000 Alpha occ. eigenvalues -- -0.41534 -0.39239 -0.37229 -0.36212 -0.36206 Alpha occ. eigenvalues -- -0.35110 -0.34057 -0.33271 -0.33020 -0.28798 Alpha occ. eigenvalues -- -0.25042 -0.24699 -0.21301 Alpha virt. eigenvalues -- -0.02906 0.00436 0.01834 0.06204 0.09594 Alpha virt. eigenvalues -- 0.10352 0.11713 0.12197 0.13382 0.14145 Alpha virt. eigenvalues -- 0.15434 0.15766 0.16684 0.17645 0.17821 Alpha virt. eigenvalues -- 0.18985 0.20077 0.21123 0.22775 0.25426 Alpha virt. eigenvalues -- 0.26631 0.28841 0.29305 0.30782 0.32186 Alpha virt. eigenvalues -- 0.34347 0.35602 0.39482 0.43200 0.45455 Alpha virt. eigenvalues -- 0.50742 0.51997 0.54053 0.55020 0.55484 Alpha virt. eigenvalues -- 0.55531 0.56626 0.57477 0.58536 0.59284 Alpha virt. eigenvalues -- 0.59824 0.59888 0.60240 0.61641 0.62175 Alpha virt. eigenvalues -- 0.62611 0.63224 0.64923 0.65213 0.67023 Alpha virt. eigenvalues -- 0.67400 0.68323 0.71364 0.74604 0.74900 Alpha virt. eigenvalues -- 0.75866 0.77412 0.83237 0.83301 0.83581 Alpha virt. eigenvalues -- 0.84228 0.85386 0.85817 0.86670 0.87681 Alpha virt. eigenvalues -- 0.89117 0.89591 0.91313 0.92629 0.93336 Alpha virt. eigenvalues -- 0.93829 0.94614 0.95016 0.96746 0.97741 Alpha virt. eigenvalues -- 1.02285 1.02748 1.05381 1.07614 1.09161 Alpha virt. eigenvalues -- 1.13834 1.16079 1.18049 1.20661 1.22467 Alpha virt. eigenvalues -- 1.24903 1.25894 1.31018 1.31644 1.34086 Alpha virt. eigenvalues -- 1.37260 1.43602 1.44766 1.46555 1.47567 Alpha virt. eigenvalues -- 1.48249 1.49631 1.51665 1.55407 1.56563 Alpha virt. eigenvalues -- 1.64803 1.67974 1.74966 1.77549 1.79662 Alpha virt. eigenvalues -- 1.82167 1.82703 1.83459 1.89766 1.90714 Alpha virt. eigenvalues -- 1.91029 1.92276 1.94776 1.96643 1.99322 Alpha virt. eigenvalues -- 1.99623 2.03137 2.05250 2.05573 2.10697 Alpha virt. eigenvalues -- 2.12095 2.14580 2.15629 2.17265 2.19567 Alpha virt. eigenvalues -- 2.19718 2.22758 2.24326 2.25270 2.28255 Alpha virt. eigenvalues -- 2.30881 2.31587 2.33525 2.38995 2.47472 Alpha virt. eigenvalues -- 2.49079 2.53465 2.53913 2.59326 2.63032 Alpha virt. eigenvalues -- 2.65302 2.66502 2.69647 2.72423 2.75556 Alpha virt. eigenvalues -- 2.76989 2.80872 2.84746 2.92513 2.94837 Alpha virt. eigenvalues -- 3.00769 3.19317 3.42437 4.08264 4.10351 Alpha virt. eigenvalues -- 4.11186 4.12061 4.15687 4.20541 4.23777 Alpha virt. eigenvalues -- 4.33205 4.34414 4.43742 4.55913 4.72408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044654 0.366625 -0.027878 0.002432 -0.000136 0.000160 2 C 0.366625 5.036635 0.376244 -0.035729 0.004521 -0.010388 3 C -0.027878 0.376244 4.790065 0.670741 -0.020199 -0.037124 4 C 0.002432 -0.035729 0.670741 5.030217 0.364063 0.369521 5 H -0.000136 0.004521 -0.020199 0.364063 0.565528 -0.043924 6 H 0.000160 -0.010388 -0.037124 0.369521 -0.043924 0.578597 7 H -0.003345 -0.064225 0.375229 -0.047511 -0.008410 0.006074 8 H -0.040169 0.371052 -0.035834 -0.006030 -0.000085 0.001980 9 H -0.040169 0.371052 -0.035834 -0.006030 -0.000085 0.001980 10 C 0.350310 -0.028590 0.003019 -0.000123 0.000001 0.000002 11 C -0.015679 0.001634 -0.000098 0.000002 -0.000000 -0.000000 12 C 0.003293 -0.000106 0.000001 -0.000000 0.000000 0.000000 13 C -0.000170 0.000002 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 C -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000249 -0.000005 0.000000 0.000000 0.000000 -0.000000 18 H -0.000048 -0.000005 0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000013 0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.008724 0.000133 0.000003 0.000000 -0.000000 0.000000 24 H -0.063580 -0.002633 0.000292 -0.000008 0.000000 0.000002 25 H 0.370498 -0.039969 -0.001642 0.000200 -0.000001 0.000007 26 H 0.370498 -0.039969 -0.001642 0.000200 -0.000001 0.000007 7 8 9 10 11 12 1 C -0.003345 -0.040169 -0.040169 0.350310 -0.015679 0.003293 2 C -0.064225 0.371052 0.371052 -0.028590 0.001634 -0.000106 3 C 0.375229 -0.035834 -0.035834 0.003019 -0.000098 0.000001 4 C -0.047511 -0.006030 -0.006030 -0.000123 0.000002 -0.000000 5 H -0.008410 -0.000085 -0.000085 0.000001 -0.000000 0.000000 6 H 0.006074 0.001980 0.001980 0.000002 -0.000000 0.000000 7 H 0.603831 0.003829 0.003829 0.000353 -0.000012 -0.000000 8 H 0.003829 0.587018 -0.037200 -0.001555 0.000196 -0.000001 9 H 0.003829 -0.037200 0.587018 -0.001555 0.000196 -0.000001 10 C 0.000353 -0.001555 -0.001555 4.987062 0.599340 -0.012628 11 C -0.000012 0.000196 0.000196 0.599340 5.005450 0.398380 12 C -0.000000 -0.000001 -0.000001 -0.012628 0.398380 4.583737 13 C 0.000000 -0.000000 -0.000000 0.007229 -0.042774 0.509205 14 C -0.000000 -0.000000 -0.000000 -0.000303 0.006316 -0.010786 15 C -0.000000 0.000000 0.000000 0.000022 0.000453 -0.033814 16 C 0.000000 -0.000000 -0.000000 0.000159 0.007051 -0.009953 17 C -0.000000 -0.000002 -0.000002 -0.015997 -0.063154 0.525949 18 H -0.000000 -0.000001 -0.000001 0.005350 -0.014187 -0.037714 19 H -0.000000 -0.000000 -0.000000 0.000003 -0.000182 0.003170 20 H 0.000000 0.000000 0.000000 -0.000000 0.000006 0.000678 21 H -0.000000 0.000000 0.000000 0.000002 -0.000166 0.003321 22 H -0.000000 -0.000000 -0.000000 0.000242 -0.010373 -0.044957 23 H 0.000002 0.000009 0.000009 -0.065665 0.355383 -0.043325 24 H 0.000024 0.002432 0.002432 0.363145 -0.041313 -0.013791 25 H 0.002433 0.005759 -0.005846 -0.036512 -0.006486 -0.000032 26 H 0.002433 -0.005846 0.005759 -0.036512 -0.006486 -0.000032 13 14 15 16 17 18 1 C -0.000170 0.000002 0.000000 -0.000003 0.000249 -0.000048 2 C 0.000002 -0.000000 -0.000000 -0.000000 -0.000005 -0.000005 3 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 6 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000001 9 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000001 10 C 0.007229 -0.000303 0.000022 0.000159 -0.015997 0.005350 11 C -0.042774 0.006316 0.000453 0.007051 -0.063154 -0.014187 12 C 0.509205 -0.010786 -0.033814 -0.009953 0.525949 -0.037714 13 C 5.046816 0.505768 -0.034708 -0.047083 -0.062379 0.006631 14 C 0.505768 4.875508 0.549094 -0.024999 -0.043421 0.000251 15 C -0.034708 0.549094 4.860550 0.543131 -0.036368 0.004886 16 C -0.047083 -0.024999 0.543131 4.871598 0.520197 -0.049040 17 C -0.062379 -0.043421 -0.036368 0.520197 5.026241 0.349936 18 H 0.006631 0.000251 0.004886 -0.049040 0.349936 0.609087 19 H 0.000883 0.004592 -0.043112 0.357133 -0.039305 -0.005608 20 H 0.004675 -0.043048 0.358665 -0.043071 0.004729 -0.000180 21 H -0.038919 0.357007 -0.043176 0.004629 0.000822 0.000017 22 H 0.353185 -0.046844 0.004822 0.000340 0.006315 -0.000177 23 H -0.010449 0.000335 -0.000009 -0.000153 0.006567 -0.000025 24 H 0.000061 0.000009 -0.000006 0.000130 0.004046 0.005122 25 H 0.000004 -0.000000 -0.000000 0.000000 0.000011 0.000002 26 H 0.000004 -0.000000 -0.000000 0.000000 0.000011 0.000002 19 20 21 22 23 24 1 C -0.000000 -0.000000 -0.000000 -0.000013 -0.008724 -0.063580 2 C 0.000000 -0.000000 0.000000 0.000000 0.000133 -0.002633 3 C 0.000000 0.000000 -0.000000 0.000000 0.000003 0.000292 4 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000008 5 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000024 8 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002432 9 H -0.000000 0.000000 0.000000 -0.000000 0.000009 0.002432 10 C 0.000003 -0.000000 0.000002 0.000242 -0.065665 0.363145 11 C -0.000182 0.000006 -0.000166 -0.010373 0.355383 -0.041313 12 C 0.003170 0.000678 0.003321 -0.044957 -0.043325 -0.013791 13 C 0.000883 0.004675 -0.038919 0.353185 -0.010449 0.000061 14 C 0.004592 -0.043048 0.357007 -0.046844 0.000335 0.000009 15 C -0.043112 0.358665 -0.043176 0.004822 -0.000009 -0.000006 16 C 0.357133 -0.043071 0.004629 0.000340 -0.000153 0.000130 17 C -0.039305 0.004729 0.000822 0.006315 0.006567 0.004046 18 H -0.005608 -0.000180 0.000017 -0.000177 -0.000025 0.005122 19 H 0.599470 -0.005451 -0.000191 0.000018 0.000003 0.000005 20 H -0.005451 0.600514 -0.005503 -0.000181 -0.000000 -0.000000 21 H -0.000191 -0.005503 0.599078 -0.005689 -0.000009 0.000000 22 H 0.000018 -0.000181 -0.005689 0.609402 0.007988 0.000007 23 H 0.000003 -0.000000 -0.000009 0.007988 0.630235 0.006729 24 H 0.000005 -0.000000 0.000000 0.000007 0.006729 0.603163 25 H 0.000000 0.000000 0.000000 0.000001 0.002188 0.003717 26 H 0.000000 0.000000 0.000000 0.000001 0.002188 0.003717 25 26 1 C 0.370498 0.370498 2 C -0.039969 -0.039969 3 C -0.001642 -0.001642 4 C 0.000200 0.000200 5 H -0.000001 -0.000001 6 H 0.000007 0.000007 7 H 0.002433 0.002433 8 H 0.005759 -0.005846 9 H -0.005846 0.005759 10 C -0.036512 -0.036512 11 C -0.006486 -0.006486 12 C -0.000032 -0.000032 13 C 0.000004 0.000004 14 C -0.000000 -0.000000 15 C -0.000000 -0.000000 16 C 0.000000 0.000000 17 C 0.000011 0.000011 18 H 0.000002 0.000002 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000001 0.000001 23 H 0.002188 0.002188 24 H 0.003717 0.003717 25 H 0.589176 -0.038228 26 H -0.038228 0.589176 Mulliken charges: 1 1 C -0.308807 2 C -0.306279 3 C -0.055341 4 C -0.341944 5 H 0.138730 6 H 0.133108 7 H 0.125467 8 H 0.154448 9 H 0.154448 10 C -0.116801 11 C -0.173496 12 C 0.179407 13 C -0.197982 14 C -0.129478 15 C -0.130432 16 C -0.130067 17 C -0.184436 18 H 0.125698 19 H 0.128573 20 H 0.128169 21 H 0.128776 22 H 0.125914 23 H 0.116588 24 H 0.126298 25 H 0.154720 26 H 0.154720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000634 2 C 0.002616 3 C 0.070126 4 C -0.070107 10 C 0.009497 11 C -0.056909 12 C 0.179407 13 C -0.072069 14 C -0.000702 15 C -0.002262 16 C -0.001494 17 C -0.058738 APT charges: 1 1 C 0.172931 2 C 0.137112 3 C 0.063071 4 C -0.115759 5 H 0.004180 6 H 0.017890 7 H -0.004156 8 H -0.051852 9 H -0.051852 10 C -0.002766 11 C 0.012340 12 C 0.108836 13 C -0.078827 14 C 0.023872 15 C -0.064375 16 C 0.000244 17 C -0.082278 18 H 0.024329 19 H 0.008989 20 H 0.011966 21 H 0.007427 22 H 0.019209 23 H -0.006423 24 H 0.008358 25 H -0.081235 26 H -0.081235 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010462 2 C 0.033408 3 C 0.058915 4 C -0.093688 10 C 0.005592 11 C 0.005918 12 C 0.108836 13 C -0.059618 14 C 0.031299 15 C -0.052409 16 C 0.009234 17 C -0.057949 Electronic spatial extent (au): = 4083.5282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0172 Y= 0.0430 Z= -0.0000 Tot= 0.0463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9201 YY= -68.1648 ZZ= -77.1074 XY= -0.4756 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4773 YY= 2.2327 ZZ= -6.7100 XY= -0.4756 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2105 YYY= -29.8288 ZZZ= 0.0000 XYY= -3.1519 XXY= -4.2912 XXZ= 0.0000 XZZ= -0.0070 YZZ= 4.1465 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.4517 YYYY= -4814.1779 ZZZZ= -93.3083 XXXY= -188.2267 XXXZ= 0.0000 YYYX= -211.3983 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -863.6916 XXZZ= -100.3878 YYZZ= -948.2584 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -74.4121 N-N= 5.868807582832D+02 E-N=-2.250701772826D+03 KE= 4.610142670220D+02 Symmetry A' KE= 4.464180557843D+02 Symmetry A" KE= 1.459621123769D+01 Exact polarizability: 123.581 12.139 215.509 0.000 0.000 52.889 Approx polarizability: 206.403 20.665 284.823 0.000 -0.000 80.062 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -138.8312 -93.2061 -0.0006 0.0008 0.0011 1.4870 Low frequencies --- 2.5941 6.9456 19.3165 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8247450 3.2967008 8.5781832 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 -- -138.8303 -93.2053 19.3033 Red. masses -- 1.9847 2.0166 2.7461 Frc consts -- 0.0225 0.0103 0.0006 IR Inten -- 0.0175 0.2891 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.14 -0.00 0.00 -0.09 0.00 -0.00 -0.11 2 6 -0.00 -0.00 0.15 0.00 -0.00 -0.03 0.00 0.00 0.08 3 6 0.00 -0.00 0.14 0.00 -0.00 -0.11 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.11 0.00 -0.00 0.16 -0.00 0.00 0.13 5 1 0.00 -0.00 -0.05 0.00 -0.00 0.05 -0.00 0.00 0.06 6 1 0.00 0.00 -0.38 0.00 -0.00 0.50 -0.00 0.00 0.30 7 1 0.00 0.00 0.41 0.00 0.00 -0.45 -0.00 -0.00 -0.18 8 1 -0.19 -0.05 0.28 -0.04 0.02 0.01 -0.15 0.00 0.19 9 1 0.19 0.05 0.28 0.04 -0.02 0.01 0.15 -0.00 0.19 10 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.14 0.00 -0.00 -0.01 11 6 -0.00 -0.00 0.05 -0.00 -0.00 0.13 0.00 0.00 -0.17 12 6 0.00 0.00 0.02 -0.00 -0.00 0.06 0.00 -0.00 -0.09 13 6 -0.00 0.00 0.02 0.00 -0.00 0.05 -0.00 0.00 0.08 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.19 15 6 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.00 -0.00 0.12 16 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.06 17 6 -0.00 0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 -0.17 18 1 -0.00 0.00 0.04 -0.00 0.00 0.08 0.00 -0.00 -0.34 19 1 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.00 -0.00 -0.13 20 1 0.00 -0.00 -0.02 0.00 0.00 -0.07 -0.00 -0.00 0.20 21 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.32 22 1 -0.00 -0.00 0.03 -0.00 -0.00 0.08 0.00 0.00 0.13 23 1 -0.00 0.00 0.22 -0.00 -0.00 0.41 0.00 0.00 -0.35 24 1 -0.00 -0.00 -0.32 -0.00 -0.00 -0.47 0.00 -0.00 0.21 25 1 0.19 0.05 -0.26 0.05 0.03 -0.12 0.15 -0.01 -0.22 26 1 -0.19 -0.05 -0.26 -0.05 -0.03 -0.12 -0.15 0.01 -0.22 4 5 6 A" A' A" Frequencies -- 60.8964 62.7627 153.5933 Red. masses -- 2.2520 4.1053 2.3773 Frc consts -- 0.0049 0.0095 0.0330 IR Inten -- 0.0332 0.0311 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 -0.15 0.02 0.00 0.00 0.00 0.19 2 6 0.00 0.00 0.18 -0.06 -0.07 0.00 0.00 0.00 0.12 3 6 -0.00 0.00 -0.16 0.11 -0.02 -0.00 0.00 0.00 -0.03 4 6 -0.00 0.00 -0.12 0.25 -0.13 -0.00 -0.00 0.00 -0.05 5 1 -0.00 0.00 -0.39 0.39 -0.07 -0.00 -0.00 0.00 -0.20 6 1 -0.00 0.00 0.17 0.24 -0.27 0.00 -0.00 0.00 0.07 7 1 -0.00 -0.00 -0.46 0.13 0.12 -0.00 0.00 -0.00 -0.16 8 1 -0.20 0.13 0.35 -0.08 -0.14 -0.00 0.01 0.07 0.12 9 1 0.20 -0.13 0.35 -0.08 -0.14 0.00 -0.01 -0.07 0.12 10 6 0.00 -0.00 0.15 -0.20 0.01 0.00 -0.00 0.00 -0.15 11 6 0.00 0.00 0.06 -0.17 -0.01 -0.00 0.00 -0.00 -0.01 12 6 0.00 -0.00 0.04 -0.08 0.01 -0.00 0.00 -0.00 -0.12 13 6 -0.00 0.00 0.01 -0.00 -0.07 0.00 0.00 -0.00 -0.10 14 6 -0.00 0.00 -0.04 0.11 -0.05 0.00 0.00 -0.00 0.02 15 6 -0.00 -0.00 -0.09 0.15 0.06 -0.00 -0.00 -0.00 0.12 16 6 -0.00 -0.00 -0.06 0.07 0.14 -0.00 -0.00 -0.00 0.04 17 6 0.00 -0.00 -0.00 -0.04 0.12 -0.00 0.00 -0.00 -0.09 18 1 0.00 -0.00 -0.01 -0.10 0.18 -0.00 0.00 -0.00 -0.09 19 1 -0.00 -0.00 -0.10 0.09 0.23 -0.00 -0.00 -0.00 0.11 20 1 -0.00 -0.00 -0.14 0.23 0.08 -0.00 -0.00 -0.00 0.26 21 1 -0.00 0.00 -0.06 0.17 -0.11 0.00 -0.00 0.00 0.07 22 1 0.00 0.00 0.04 -0.03 -0.15 0.00 0.00 0.00 -0.14 23 1 0.00 0.00 -0.03 -0.18 -0.06 -0.00 -0.00 -0.00 0.31 24 1 0.00 -0.00 0.25 -0.20 0.01 0.00 -0.00 -0.00 -0.50 25 1 0.13 -0.03 -0.05 -0.14 0.06 -0.00 -0.16 0.15 0.33 26 1 -0.13 0.03 -0.05 -0.14 0.06 0.00 0.16 -0.15 0.33 7 8 9 A' A' A" Frequencies -- 178.5350 253.4618 278.6996 Red. masses -- 3.5894 5.2031 3.5842 Frc consts -- 0.0674 0.1969 0.1640 IR Inten -- 0.3842 0.1726 0.2203 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.03 0.00 0.04 0.12 -0.00 -0.00 0.00 -0.08 2 6 0.22 -0.07 -0.00 0.06 0.19 -0.00 0.00 0.00 -0.07 3 6 0.05 -0.12 0.00 0.09 0.24 0.00 0.00 0.00 -0.00 4 6 -0.17 0.04 -0.00 0.05 0.29 -0.00 0.00 0.00 0.01 5 1 -0.39 -0.05 0.00 -0.01 0.26 0.00 -0.00 0.00 0.11 6 1 -0.15 0.28 -0.00 0.06 0.36 -0.00 0.00 0.00 -0.06 7 1 0.03 -0.31 0.00 0.09 0.25 0.00 0.00 0.00 0.08 8 1 0.22 -0.04 0.01 0.06 0.20 -0.00 0.00 -0.02 -0.08 9 1 0.22 -0.04 -0.01 0.06 0.20 0.00 -0.00 0.02 -0.08 10 6 0.01 -0.07 0.00 -0.09 0.01 0.00 -0.00 -0.00 0.20 11 6 -0.11 0.02 0.00 -0.08 -0.04 -0.00 -0.00 -0.00 0.27 12 6 -0.14 0.01 -0.00 -0.08 -0.10 0.00 0.00 -0.00 -0.05 13 6 -0.07 -0.05 -0.00 -0.02 -0.20 0.00 0.00 -0.00 -0.18 14 6 0.04 -0.03 -0.00 0.05 -0.20 -0.00 -0.00 -0.00 -0.06 15 6 0.07 0.07 -0.00 0.06 -0.17 -0.00 0.00 -0.00 0.18 16 6 0.00 0.14 0.00 -0.01 -0.10 -0.00 0.00 -0.00 -0.02 17 6 -0.11 0.11 0.00 -0.08 -0.11 0.00 0.00 -0.00 -0.19 18 1 -0.16 0.16 0.00 -0.09 -0.09 0.00 0.00 -0.00 -0.29 19 1 0.03 0.22 0.00 0.02 -0.03 -0.00 0.00 -0.00 0.01 20 1 0.15 0.08 0.00 0.11 -0.15 -0.00 -0.00 -0.00 0.42 21 1 0.10 -0.09 -0.00 0.07 -0.23 -0.00 -0.00 -0.00 -0.06 22 1 -0.10 -0.13 -0.00 -0.05 -0.28 0.00 0.00 -0.00 -0.26 23 1 -0.10 0.09 0.00 -0.09 -0.06 -0.00 0.00 -0.00 0.41 24 1 -0.01 -0.20 0.00 -0.09 -0.03 0.00 -0.00 0.00 0.06 25 1 0.20 0.03 0.00 0.04 0.15 0.00 0.17 -0.16 -0.25 26 1 0.20 0.03 -0.00 0.04 0.15 -0.00 -0.17 0.16 -0.25 10 11 12 A' A" A' Frequencies -- 336.6598 413.9240 469.2769 Red. masses -- 3.3196 2.9720 3.1780 Frc consts -- 0.2217 0.3000 0.4123 IR Inten -- 0.0411 0.0067 6.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.11 0.00 0.00 0.00 0.00 -0.13 -0.16 0.00 2 6 -0.11 0.10 0.00 0.00 0.00 0.00 -0.12 -0.10 -0.00 3 6 -0.15 0.10 -0.00 -0.00 -0.00 0.00 0.18 0.05 -0.00 4 6 0.08 -0.07 0.00 0.00 -0.00 -0.00 0.03 0.20 0.00 5 1 0.37 0.05 0.00 0.00 -0.00 -0.01 -0.30 0.08 0.00 6 1 0.05 -0.38 0.00 -0.00 -0.00 0.00 0.05 0.56 -0.00 7 1 -0.13 0.21 -0.00 -0.00 -0.00 -0.00 0.19 0.11 -0.00 8 1 -0.07 0.20 -0.00 0.00 -0.00 0.00 -0.13 -0.20 -0.01 9 1 -0.07 0.20 0.00 -0.00 0.00 0.00 -0.13 -0.20 0.01 10 6 0.23 -0.08 -0.00 0.00 0.00 -0.01 0.08 -0.10 0.00 11 6 0.09 0.02 0.00 -0.00 0.00 -0.01 0.08 -0.09 0.00 12 6 -0.12 -0.03 -0.00 -0.00 0.00 0.01 -0.01 -0.05 -0.00 13 6 -0.10 -0.06 -0.00 0.00 -0.00 0.22 -0.06 0.01 0.00 14 6 0.01 -0.05 -0.00 0.00 -0.00 -0.21 -0.04 0.03 0.00 15 6 0.04 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.09 -0.00 16 6 -0.01 0.09 0.00 -0.00 -0.00 0.22 0.02 0.06 0.00 17 6 -0.11 0.05 -0.00 -0.00 -0.00 -0.20 0.01 0.04 -0.00 18 1 -0.17 0.11 0.00 0.00 -0.00 -0.47 -0.04 0.09 0.00 19 1 0.01 0.16 0.00 -0.00 0.00 0.43 0.01 0.04 0.00 20 1 0.10 0.05 0.00 0.00 -0.00 -0.04 -0.00 0.10 -0.00 21 1 0.07 -0.11 0.00 -0.00 -0.00 -0.45 0.00 -0.01 0.00 22 1 -0.12 -0.13 0.00 -0.00 -0.00 0.45 -0.04 0.06 0.00 23 1 0.12 0.21 0.00 -0.00 0.00 -0.00 0.09 -0.02 0.00 24 1 0.22 -0.09 -0.00 0.00 0.00 0.02 0.09 -0.01 -0.00 25 1 0.06 -0.23 0.00 -0.01 0.01 0.02 -0.15 -0.26 -0.01 26 1 0.06 -0.23 -0.00 0.01 -0.01 0.02 -0.15 -0.26 0.01 13 14 15 A' A" A" Frequencies -- 496.2801 507.1672 568.7125 Red. masses -- 3.8818 2.8597 1.2986 Frc consts -- 0.5633 0.4334 0.2475 IR Inten -- 0.6431 1.9767 12.2439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.13 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 2 6 -0.03 -0.08 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.08 -0.12 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.15 4 6 -0.04 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 5 1 -0.21 -0.11 -0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.64 6 1 -0.02 0.14 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.35 7 1 0.08 -0.15 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.33 8 1 -0.06 -0.21 0.00 -0.02 -0.01 0.03 -0.27 0.17 0.22 9 1 -0.06 -0.21 -0.00 0.02 0.01 0.03 0.27 -0.17 0.22 10 6 0.14 0.22 -0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.00 11 6 0.20 0.16 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.00 12 6 -0.09 0.03 0.00 0.00 -0.00 0.29 -0.00 0.00 0.00 13 6 -0.05 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.05 -0.09 -0.00 -0.00 0.00 -0.13 -0.00 0.00 -0.00 15 6 0.06 -0.10 0.00 -0.00 0.00 0.19 0.00 0.00 0.00 16 6 -0.03 -0.02 -0.00 0.00 0.00 -0.13 0.00 -0.00 -0.00 17 6 -0.13 -0.04 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 18 1 -0.15 -0.02 -0.00 0.00 0.00 -0.31 -0.00 0.00 -0.00 19 1 0.01 0.10 -0.00 0.00 -0.00 -0.45 0.00 -0.00 -0.00 20 1 0.09 -0.09 0.00 -0.00 0.00 0.27 -0.00 0.00 0.00 21 1 0.07 -0.10 -0.00 -0.00 0.00 -0.43 0.00 -0.00 -0.00 22 1 -0.09 -0.19 -0.00 0.00 0.00 -0.28 -0.00 0.00 -0.00 23 1 0.22 0.30 -0.00 -0.00 -0.00 -0.29 0.00 -0.00 0.01 24 1 0.17 0.45 0.00 -0.00 -0.00 0.18 -0.00 0.00 -0.00 25 1 -0.12 0.12 -0.01 -0.13 0.09 0.11 -0.10 -0.01 0.09 26 1 -0.12 0.12 0.01 0.13 -0.09 0.11 0.10 0.01 0.09 16 17 18 A' A' A" Frequencies -- 628.3304 635.2618 700.0572 Red. masses -- 4.9004 6.4076 2.2096 Frc consts -- 1.1399 1.5235 0.6380 IR Inten -- 4.8345 0.0040 5.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 2 6 -0.09 -0.05 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 3 6 0.04 0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 0.02 4 6 0.02 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.07 0.02 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.08 6 1 0.03 0.16 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.05 7 1 0.04 0.09 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 8 1 -0.08 -0.06 -0.01 0.01 0.01 0.00 -0.11 -0.04 0.06 9 1 -0.08 -0.06 0.01 0.01 0.01 -0.00 0.11 0.04 0.06 10 6 0.07 -0.06 -0.00 -0.04 -0.02 0.00 0.00 -0.00 -0.05 11 6 -0.19 0.18 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.06 12 6 -0.03 0.24 0.00 -0.13 -0.04 0.00 -0.00 0.00 0.12 13 6 0.20 0.09 -0.00 -0.26 0.19 0.00 0.00 0.00 -0.12 14 6 0.16 0.06 -0.00 0.17 0.31 0.00 0.00 0.00 0.16 15 6 0.04 -0.24 0.00 0.13 0.04 0.00 -0.00 -0.00 -0.12 16 6 -0.13 -0.07 -0.00 0.30 -0.20 0.00 -0.00 -0.00 0.16 17 6 -0.10 -0.02 0.00 -0.14 -0.28 -0.00 -0.00 0.00 -0.10 18 1 0.07 -0.22 0.00 -0.26 -0.14 -0.00 0.00 -0.00 -0.47 19 1 -0.07 0.11 0.00 0.35 -0.06 0.00 -0.00 -0.00 -0.04 20 1 -0.00 -0.25 0.00 -0.29 -0.05 -0.00 -0.00 -0.00 -0.50 21 1 -0.02 0.27 0.00 0.29 0.18 -0.00 -0.00 0.00 -0.01 22 1 0.15 -0.08 0.00 -0.30 0.05 -0.00 0.00 -0.00 -0.45 23 1 -0.17 0.28 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.09 24 1 0.03 -0.29 -0.00 -0.04 -0.05 -0.00 0.00 -0.00 0.24 25 1 -0.00 -0.28 0.00 0.01 0.01 0.00 -0.19 0.05 0.12 26 1 -0.00 -0.28 -0.00 0.01 0.01 -0.00 0.19 -0.05 0.12 19 20 21 A" A" A" Frequencies -- 729.2857 775.0075 842.6611 Red. masses -- 1.2155 1.5795 1.6015 Frc consts -- 0.3809 0.5590 0.6700 IR Inten -- 33.1479 19.8818 0.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.01 2 6 -0.00 0.00 -0.03 0.00 -0.00 0.06 -0.00 0.00 0.05 3 6 0.00 -0.00 0.04 -0.00 -0.00 -0.05 0.00 -0.00 -0.03 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 -0.00 -0.16 0.00 -0.00 0.18 -0.00 -0.00 0.13 6 1 -0.00 0.00 0.08 -0.00 0.00 -0.09 0.00 0.00 -0.04 7 1 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.02 8 1 -0.22 -0.08 0.11 0.27 0.09 -0.13 0.20 0.04 -0.09 9 1 0.22 0.08 0.11 -0.27 -0.09 -0.13 -0.20 -0.04 -0.09 10 6 -0.00 0.00 -0.04 -0.00 -0.00 -0.05 0.00 0.00 -0.11 11 6 0.00 -0.00 0.07 0.00 -0.00 -0.02 -0.00 0.00 0.13 12 6 0.00 -0.00 0.00 0.00 -0.00 0.15 -0.00 0.00 -0.10 13 6 -0.00 -0.00 -0.02 0.00 0.00 -0.06 -0.00 -0.00 -0.04 14 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.04 15 6 0.00 0.00 -0.03 0.00 -0.00 -0.09 -0.00 0.00 0.05 16 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.04 17 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.07 0.00 -0.00 0.07 18 1 -0.00 0.00 0.24 -0.00 0.00 0.07 0.00 -0.00 -0.24 19 1 -0.00 0.00 0.29 -0.00 0.00 0.39 0.00 -0.00 -0.38 20 1 0.00 0.00 0.36 0.00 -0.00 0.40 -0.00 0.00 -0.21 21 1 0.00 0.00 0.31 0.00 0.00 0.40 0.00 -0.00 0.15 22 1 -0.00 -0.00 0.27 0.00 -0.00 0.05 -0.00 -0.00 0.45 23 1 0.00 -0.00 -0.17 0.00 -0.00 -0.13 -0.00 0.00 -0.26 24 1 -0.00 0.00 0.29 -0.00 0.00 0.04 0.00 -0.00 0.47 25 1 -0.32 0.03 0.18 0.28 0.07 -0.14 0.10 0.16 -0.03 26 1 0.32 -0.03 0.18 -0.28 -0.07 -0.14 -0.10 -0.16 -0.03 22 23 24 A' A" A" Frequencies -- 847.1253 855.7892 921.3045 Red. masses -- 4.3446 1.3519 1.4585 Frc consts -- 1.8370 0.5833 0.7294 IR Inten -- 0.1118 0.0008 0.3003 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 2 6 -0.10 -0.01 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.01 3 6 0.03 -0.03 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 4 6 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 5 1 -0.16 -0.09 -0.00 -0.00 -0.00 0.07 0.00 0.00 0.06 6 1 0.03 0.16 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.03 7 1 0.04 0.07 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 8 1 -0.09 -0.02 -0.01 0.11 0.02 -0.05 0.03 -0.00 -0.01 9 1 -0.09 -0.02 0.01 -0.11 -0.02 -0.05 -0.03 0.00 -0.01 10 6 0.08 0.06 0.00 0.00 0.00 -0.07 0.00 0.00 -0.03 11 6 -0.20 0.26 -0.00 -0.00 0.00 0.07 0.00 0.00 0.04 12 6 -0.02 0.04 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.09 13 6 -0.08 -0.08 -0.00 -0.00 -0.00 0.07 -0.00 0.00 0.10 14 6 -0.15 -0.15 -0.00 -0.00 -0.00 0.06 0.00 -0.00 0.00 15 6 -0.04 0.11 -0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.10 16 6 0.22 -0.10 0.00 0.00 -0.00 -0.06 0.00 0.00 -0.02 17 6 0.19 -0.02 0.00 0.00 -0.00 -0.07 0.00 -0.00 0.10 18 1 0.21 -0.03 -0.00 0.00 0.00 0.54 0.00 -0.00 -0.50 19 1 0.14 -0.38 0.00 0.00 -0.00 0.33 -0.00 -0.00 0.06 20 1 -0.07 0.10 0.00 -0.00 0.00 -0.17 -0.00 -0.00 0.59 21 1 -0.01 -0.31 0.00 -0.00 -0.00 -0.49 0.00 0.00 -0.05 22 1 -0.08 -0.03 0.00 -0.00 -0.00 -0.35 -0.00 0.00 -0.55 23 1 -0.17 0.44 0.00 -0.00 0.00 -0.17 0.00 0.00 0.08 24 1 0.04 -0.17 -0.00 0.00 -0.00 0.31 0.00 0.00 0.20 25 1 0.03 -0.13 -0.00 0.04 0.10 -0.01 -0.00 0.04 0.01 26 1 0.03 -0.13 0.00 -0.04 -0.10 -0.01 0.00 -0.04 0.01 25 26 27 A' A" A" Frequencies -- 928.7239 934.1053 961.5439 Red. masses -- 1.9072 1.3511 1.3488 Frc consts -- 0.9692 0.6946 0.7347 IR Inten -- 0.0690 31.9500 0.0467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 2 6 0.12 -0.15 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 3 6 -0.06 0.09 -0.00 -0.00 0.00 0.05 -0.00 0.00 0.00 4 6 -0.05 0.13 0.00 -0.00 0.00 -0.17 -0.00 0.00 -0.00 5 1 0.57 0.38 -0.00 0.00 0.00 0.72 0.00 0.00 0.00 6 1 -0.09 -0.48 -0.00 -0.00 -0.00 0.65 -0.00 -0.00 0.01 7 1 -0.10 -0.17 0.00 -0.00 -0.00 -0.07 -0.00 -0.00 -0.00 8 1 0.08 -0.26 0.01 0.01 -0.07 -0.01 -0.01 0.00 0.00 9 1 0.08 -0.26 -0.01 -0.01 0.07 -0.01 0.01 -0.00 0.00 10 6 0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 11 6 -0.00 0.05 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 12 6 -0.01 0.02 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 14 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 17 6 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.08 18 1 0.02 -0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.44 19 1 0.02 -0.04 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.56 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.03 21 1 -0.01 -0.04 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.50 22 1 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.46 23 1 0.01 0.10 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.01 24 1 0.01 0.08 -0.00 0.00 0.00 -0.04 -0.00 0.00 -0.05 25 1 -0.04 -0.04 -0.01 -0.04 -0.00 0.02 0.00 -0.01 -0.00 26 1 -0.04 -0.04 0.01 0.04 0.00 0.02 -0.00 0.01 -0.00 28 29 30 A" A" A' Frequencies -- 988.5838 1012.1769 1015.6159 Red. masses -- 1.2337 1.1251 6.0359 Frc consts -- 0.7104 0.6792 3.6682 IR Inten -- 1.9674 23.8154 0.0156 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 -0.01 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 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 6 1 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 8 1 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 0.00 9 1 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.00 10 6 -0.00 0.00 0.01 0.00 -0.00 -0.04 0.01 -0.00 -0.00 11 6 0.00 0.00 0.02 -0.00 -0.00 -0.08 -0.01 0.02 -0.00 12 6 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.00 13 6 0.00 -0.00 -0.03 -0.00 0.00 -0.03 0.39 -0.10 -0.00 14 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.08 -0.04 0.00 15 6 -0.00 0.00 -0.08 0.00 -0.00 -0.02 -0.07 0.34 -0.00 16 6 -0.00 -0.00 0.07 -0.00 0.00 0.02 0.09 -0.02 0.00 17 6 -0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.31 -0.24 -0.00 18 1 -0.00 -0.00 0.22 0.00 0.00 0.14 -0.42 -0.13 0.00 19 1 -0.00 -0.00 -0.47 -0.00 -0.00 -0.15 0.09 0.04 -0.00 20 1 -0.00 0.00 0.51 -0.00 -0.00 0.12 -0.08 0.35 0.00 21 1 0.00 -0.00 -0.51 0.00 0.00 -0.15 -0.12 0.03 -0.00 22 1 0.00 -0.00 0.26 -0.00 0.00 0.17 0.43 -0.00 0.00 23 1 -0.00 -0.00 -0.28 0.00 0.00 0.76 -0.02 -0.04 0.00 24 1 -0.00 -0.00 -0.20 0.00 0.00 0.55 0.01 -0.04 0.00 25 1 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 26 1 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 31 32 33 A" A" A' Frequencies -- 1025.5497 1054.5037 1058.1500 Red. masses -- 1.0680 1.8332 2.3041 Frc consts -- 0.6618 1.2010 1.5200 IR Inten -- 12.3568 0.3812 2.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.00 -0.00 0.16 -0.03 -0.06 -0.00 2 6 -0.00 -0.00 -0.03 0.00 0.00 -0.16 0.04 0.04 0.00 3 6 0.00 -0.00 -0.06 0.00 -0.00 0.12 0.00 -0.01 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.00 5 1 0.00 0.00 -0.34 -0.00 -0.00 0.03 -0.04 -0.03 -0.00 6 1 -0.00 -0.00 0.54 0.00 0.00 -0.01 0.01 0.03 0.00 7 1 -0.00 -0.00 0.74 0.00 -0.00 -0.29 0.00 -0.01 0.00 8 1 -0.04 0.09 0.02 -0.32 0.27 0.14 0.06 0.11 0.00 9 1 0.04 -0.09 0.02 0.32 -0.27 0.14 0.06 0.11 -0.00 10 6 0.00 0.00 -0.02 -0.00 0.00 -0.10 -0.03 0.01 0.00 11 6 -0.00 0.00 0.01 0.00 -0.00 0.03 0.02 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.07 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.17 -0.07 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.16 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.19 0.02 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.05 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.28 0.30 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 0.01 0.31 0.38 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.17 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.43 0.20 -0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.12 0.37 0.00 23 1 -0.00 0.00 -0.02 0.00 -0.00 -0.13 0.02 -0.04 0.00 24 1 0.00 0.00 0.03 -0.00 0.00 0.15 -0.02 0.10 -0.00 25 1 0.07 -0.03 -0.03 0.32 -0.29 -0.14 -0.04 -0.08 0.00 26 1 -0.07 0.03 -0.03 -0.32 0.29 -0.14 -0.04 -0.08 -0.00 34 35 36 A' A' A' Frequencies -- 1061.6651 1082.0582 1115.1454 Red. masses -- 3.4122 2.7164 1.6096 Frc consts -- 2.2660 1.8739 1.1793 IR Inten -- 0.9503 4.6136 2.9843 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.01 -0.00 -0.00 0.26 0.00 -0.02 0.04 -0.00 2 6 -0.17 -0.24 0.00 -0.10 -0.05 -0.00 -0.01 0.03 0.00 3 6 -0.08 0.07 -0.00 0.02 -0.01 -0.00 0.03 -0.02 -0.00 4 6 0.04 0.04 0.00 -0.03 0.03 0.00 -0.02 0.01 0.00 5 1 -0.07 0.00 -0.00 0.14 0.10 -0.00 0.06 0.04 -0.00 6 1 0.06 0.22 0.00 -0.05 -0.16 -0.00 -0.02 -0.09 0.00 7 1 -0.05 0.41 0.00 0.01 -0.10 0.00 0.02 -0.11 0.00 8 1 -0.17 -0.26 -0.01 -0.16 -0.27 0.00 -0.03 -0.03 -0.00 9 1 -0.17 -0.26 0.01 -0.16 -0.27 -0.00 -0.03 -0.03 0.00 10 6 -0.11 0.12 0.00 0.16 -0.16 -0.00 0.02 -0.03 0.00 11 6 0.07 -0.01 -0.00 -0.07 -0.05 -0.00 -0.01 0.00 -0.00 12 6 0.04 -0.01 0.00 -0.03 -0.05 0.00 0.06 0.04 0.00 13 6 -0.03 0.02 0.00 0.04 0.01 -0.00 -0.07 0.09 -0.00 14 6 -0.04 -0.02 0.00 -0.02 0.03 0.00 -0.05 -0.07 0.00 15 6 0.03 -0.03 0.00 -0.02 -0.06 0.00 0.09 0.02 -0.00 16 6 0.00 0.02 0.00 0.06 0.01 0.00 -0.06 0.03 0.00 17 6 -0.04 -0.01 0.00 0.01 0.05 0.00 -0.02 -0.10 -0.00 18 1 -0.08 0.03 -0.00 -0.08 0.14 -0.00 0.23 -0.40 0.00 19 1 0.04 0.16 -0.00 0.09 0.09 -0.00 0.01 0.25 -0.00 20 1 0.12 -0.01 -0.00 -0.15 -0.10 -0.00 0.56 0.12 0.00 21 1 -0.04 -0.02 -0.00 -0.18 0.21 -0.00 0.10 -0.26 -0.00 22 1 0.01 0.13 -0.00 0.07 0.07 0.00 0.03 0.44 0.00 23 1 0.02 -0.25 0.00 -0.04 0.12 0.00 -0.02 -0.07 0.00 24 1 -0.12 0.05 0.00 0.14 -0.37 0.00 -0.00 -0.22 0.00 25 1 0.30 0.14 0.02 0.05 0.35 -0.02 -0.02 0.00 -0.00 26 1 0.30 0.14 -0.02 0.05 0.35 0.02 -0.02 0.00 0.00 37 38 39 A' A' A" Frequencies -- 1155.0137 1192.7547 1197.7839 Red. masses -- 2.1050 1.0982 1.1423 Frc consts -- 1.6545 0.9205 0.9656 IR Inten -- 0.4991 0.1006 0.0091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 2 6 0.14 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 3 6 -0.16 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 4 6 0.08 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 5 1 -0.33 -0.22 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 6 1 0.11 0.43 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 7 1 -0.10 0.55 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 8 1 0.13 -0.01 0.03 0.00 0.00 0.00 0.01 0.49 0.04 9 1 0.13 -0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.49 0.04 10 6 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 11 6 -0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 12 6 -0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 13 6 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.02 0.00 -0.03 0.04 -0.00 -0.00 0.00 0.00 15 6 0.01 0.01 -0.00 0.06 0.01 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 17 6 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.09 -0.11 0.00 -0.11 0.12 -0.00 -0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.14 -0.44 -0.00 -0.00 -0.00 -0.00 20 1 0.09 0.02 0.00 0.64 0.14 -0.00 0.00 0.00 0.00 21 1 0.02 -0.04 -0.00 -0.35 0.40 -0.00 -0.00 0.00 -0.00 22 1 0.02 0.09 0.00 -0.05 -0.16 -0.00 -0.00 -0.00 0.00 23 1 0.02 0.21 -0.00 -0.00 0.03 -0.00 0.00 -0.00 0.04 24 1 0.07 0.01 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.06 25 1 -0.03 0.23 -0.02 0.00 0.00 -0.00 0.02 0.49 0.03 26 1 -0.03 0.23 0.02 0.00 0.00 0.00 -0.02 -0.49 0.03 40 41 42 A' A' A' Frequencies -- 1217.2632 1244.6995 1266.4325 Red. masses -- 1.1457 2.1882 1.3666 Frc consts -- 1.0002 1.9974 1.2914 IR Inten -- 0.1514 0.1605 35.2238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.04 -0.00 -0.00 -0.07 -0.00 2 6 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.07 -0.05 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.04 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 5 1 0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.13 0.09 -0.00 6 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.08 0.00 7 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.05 0.00 0.00 8 1 -0.00 0.01 -0.00 -0.02 -0.05 0.00 0.05 0.36 -0.01 9 1 -0.00 0.01 0.00 -0.02 -0.05 -0.00 0.05 0.36 0.01 10 6 0.00 -0.01 -0.00 0.00 -0.05 -0.00 -0.02 -0.06 -0.00 11 6 -0.02 0.01 0.00 0.09 -0.06 0.00 0.01 -0.04 0.00 12 6 -0.00 -0.05 -0.00 0.01 0.26 -0.00 -0.05 0.07 -0.00 13 6 0.02 0.06 0.00 -0.03 0.02 0.00 0.01 0.02 0.00 14 6 0.04 -0.03 -0.00 -0.04 -0.06 -0.00 -0.00 -0.03 -0.00 15 6 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 16 6 -0.02 -0.04 -0.00 0.06 -0.08 0.00 0.02 -0.00 0.00 17 6 -0.03 0.04 0.00 -0.06 0.07 0.00 0.01 -0.00 0.00 18 1 -0.33 0.38 -0.00 -0.07 0.10 -0.00 0.12 -0.13 -0.00 19 1 -0.15 -0.44 0.00 -0.04 -0.42 -0.00 0.01 -0.05 -0.00 20 1 0.03 -0.01 -0.00 -0.05 -0.01 0.00 0.03 0.01 0.00 21 1 0.29 -0.31 0.00 0.17 -0.30 -0.00 -0.00 -0.03 0.00 22 1 0.17 0.53 0.00 -0.15 -0.34 -0.00 -0.01 -0.04 0.00 23 1 -0.00 0.12 -0.00 0.01 -0.56 0.00 0.07 0.27 -0.00 24 1 0.01 0.09 -0.00 -0.04 -0.33 0.00 0.04 0.37 -0.00 25 1 0.01 0.01 -0.00 -0.02 0.04 0.00 0.13 0.44 0.01 26 1 0.01 0.01 0.00 -0.02 0.04 -0.00 0.13 0.44 -0.01 43 44 45 A' A" A' Frequencies -- 1325.2692 1329.1914 1346.7915 Red. masses -- 1.8965 1.1082 1.3683 Frc consts -- 1.9625 1.1536 1.4623 IR Inten -- 13.5652 0.0077 0.2271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.00 0.00 0.00 -0.06 0.00 0.02 -0.00 2 6 -0.01 -0.08 0.00 0.00 0.00 0.06 0.02 -0.00 0.00 3 6 0.04 -0.03 0.00 -0.00 0.00 0.02 0.08 -0.01 0.00 4 6 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.10 -0.02 -0.00 5 1 0.09 0.07 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 6 1 -0.04 -0.09 0.00 0.00 0.00 0.01 -0.13 -0.37 -0.00 7 1 0.08 0.31 -0.00 -0.00 -0.00 -0.00 0.20 0.78 -0.00 8 1 0.12 0.39 0.00 0.23 0.44 -0.02 0.02 0.01 -0.00 9 1 0.12 0.39 -0.00 -0.23 -0.44 -0.02 0.02 0.01 0.00 10 6 0.06 0.03 -0.00 -0.00 -0.00 -0.02 -0.03 0.02 -0.00 11 6 -0.03 0.10 0.00 0.00 -0.00 0.00 0.05 -0.01 0.00 12 6 0.16 -0.06 0.00 -0.00 0.00 -0.00 -0.07 -0.01 0.00 13 6 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.02 0.02 -0.00 14 6 -0.04 0.07 -0.00 0.00 -0.00 -0.00 0.03 -0.03 0.00 15 6 0.05 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 16 6 -0.05 -0.05 0.00 0.00 0.00 0.00 0.02 0.04 0.00 17 6 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 18 1 -0.24 0.24 -0.00 0.00 -0.00 -0.00 0.09 -0.09 -0.00 19 1 0.03 0.22 0.00 -0.00 -0.00 0.00 -0.03 -0.13 -0.00 20 1 -0.05 -0.02 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 21 1 0.07 -0.05 -0.00 -0.00 0.00 0.00 -0.07 0.08 -0.00 22 1 -0.05 -0.10 0.00 0.00 0.00 -0.00 0.04 0.10 0.00 23 1 -0.10 -0.30 -0.00 0.00 0.00 -0.01 0.06 0.08 -0.00 24 1 0.00 -0.37 0.00 0.00 0.00 0.00 -0.07 -0.24 0.00 25 1 0.01 0.15 -0.01 -0.23 -0.44 0.02 -0.04 -0.12 0.00 26 1 0.01 0.15 0.01 0.23 0.44 0.02 -0.04 -0.12 -0.00 46 47 48 A' A' A' Frequencies -- 1355.4617 1369.0345 1377.4196 Red. masses -- 1.3122 2.4722 1.2957 Frc consts -- 1.4204 2.7300 1.4484 IR Inten -- 4.1032 0.9947 0.4802 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 -0.03 0.00 0.00 -0.03 0.00 2 6 0.02 0.04 -0.00 0.01 0.07 -0.00 0.00 0.05 -0.00 3 6 0.03 0.01 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 4 6 -0.04 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 5 1 -0.07 -0.04 -0.00 -0.09 -0.05 -0.00 -0.06 -0.03 0.00 6 1 -0.06 -0.19 0.00 -0.03 -0.13 0.00 -0.02 -0.07 -0.00 7 1 0.08 0.33 0.00 0.03 0.10 0.00 0.01 0.03 -0.00 8 1 -0.04 -0.20 0.00 -0.07 -0.25 -0.01 -0.05 -0.16 -0.01 9 1 -0.04 -0.20 -0.00 -0.07 -0.25 0.01 -0.05 -0.16 0.01 10 6 0.06 -0.03 0.00 -0.07 -0.04 0.00 -0.07 -0.03 0.00 11 6 -0.10 -0.03 -0.00 0.04 -0.03 -0.00 0.04 0.01 -0.00 12 6 0.05 0.03 -0.00 0.10 0.04 -0.00 0.06 0.01 -0.00 13 6 -0.01 0.01 0.00 -0.04 -0.15 0.00 0.01 0.05 0.00 14 6 -0.03 0.02 -0.00 -0.08 0.08 -0.00 -0.01 0.00 -0.00 15 6 0.00 0.00 0.00 0.16 0.04 -0.00 -0.06 -0.01 0.00 16 6 -0.01 -0.03 0.00 -0.03 -0.12 0.00 -0.01 -0.01 0.00 17 6 0.00 -0.01 0.00 -0.10 0.13 0.00 0.03 -0.05 0.00 18 1 -0.09 0.09 -0.00 0.24 -0.25 -0.00 -0.29 0.31 -0.00 19 1 0.04 0.16 -0.00 -0.01 -0.05 -0.00 0.07 0.26 -0.00 20 1 0.09 0.02 -0.00 -0.30 -0.06 0.00 0.23 0.05 -0.00 21 1 0.10 -0.12 -0.00 -0.03 0.03 -0.00 0.16 -0.19 -0.00 22 1 -0.06 -0.15 -0.00 0.11 0.29 -0.00 -0.13 -0.40 -0.00 23 1 -0.13 -0.23 0.00 0.14 0.57 0.00 0.14 0.52 0.00 24 1 0.17 0.72 -0.00 -0.06 -0.01 0.00 -0.10 -0.23 -0.00 25 1 0.01 -0.03 0.00 0.03 0.09 0.01 0.03 0.10 0.01 26 1 0.01 -0.03 -0.00 0.03 0.09 -0.01 0.03 0.10 -0.01 49 50 51 A' A' A' Frequencies -- 1407.2421 1474.1980 1497.6574 Red. masses -- 1.5723 1.2268 2.2386 Frc consts -- 1.8345 1.5709 2.9584 IR Inten -- 12.6263 1.2421 5.5985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 2 6 -0.01 -0.10 -0.00 0.02 0.07 0.00 -0.00 0.00 0.00 3 6 -0.01 -0.03 -0.00 -0.03 -0.11 0.00 -0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.00 5 1 0.15 0.08 -0.00 0.65 0.27 -0.00 -0.01 -0.00 0.00 6 1 0.02 0.14 0.00 0.03 0.60 -0.00 0.00 -0.01 -0.00 7 1 -0.01 0.02 -0.00 0.02 0.29 0.00 -0.00 -0.00 -0.00 8 1 0.07 0.31 0.02 -0.04 -0.13 0.00 0.03 -0.01 -0.02 9 1 0.07 0.31 -0.02 -0.04 -0.13 -0.00 0.03 -0.01 0.02 10 6 -0.03 -0.04 0.00 -0.00 0.00 -0.00 0.02 0.05 -0.00 11 6 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 12 6 0.02 0.04 -0.00 0.00 -0.00 -0.00 -0.15 -0.04 0.00 13 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.08 -0.07 -0.00 14 6 -0.03 0.02 -0.00 0.00 -0.00 0.00 -0.05 0.15 -0.00 15 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.11 -0.04 -0.00 16 6 -0.00 -0.04 -0.00 -0.00 0.00 0.00 0.04 -0.13 -0.00 17 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.02 0.11 -0.00 18 1 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.24 -0.11 0.00 19 1 0.04 0.10 0.00 -0.00 -0.00 -0.00 0.19 0.30 0.00 20 1 0.07 0.02 0.00 -0.00 -0.00 -0.00 0.59 0.12 0.00 21 1 0.09 -0.12 -0.00 -0.00 0.00 -0.00 0.37 -0.29 0.00 22 1 -0.02 -0.11 0.00 0.00 0.00 -0.00 0.16 0.12 0.00 23 1 0.07 0.38 -0.00 -0.00 -0.00 0.00 -0.02 -0.19 -0.00 24 1 0.00 0.20 -0.00 0.00 -0.00 0.00 -0.01 -0.13 0.00 25 1 -0.13 -0.46 -0.01 -0.01 0.04 0.02 -0.01 0.05 0.02 26 1 -0.13 -0.46 0.01 -0.01 0.04 -0.02 -0.01 0.05 -0.02 52 53 54 A' A' A' Frequencies -- 1506.3766 1516.1732 1547.1719 Red. masses -- 1.0715 1.0893 2.1966 Frc consts -- 1.4325 1.4753 3.0980 IR Inten -- 0.1359 2.8429 13.4179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 -0.05 0.02 0.00 0.00 -0.01 -0.00 2 6 0.05 -0.00 -0.00 -0.06 0.02 -0.00 0.00 -0.00 0.00 3 6 0.01 -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 1 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 6 1 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 8 1 -0.36 0.08 0.30 0.39 -0.10 -0.33 -0.01 0.00 0.01 9 1 -0.36 0.08 -0.30 0.39 -0.10 0.33 -0.01 0.00 -0.01 10 6 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.02 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.14 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.10 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.13 0.07 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.10 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.14 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 0.04 -0.00 18 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.24 -0.38 0.00 19 1 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.11 -0.48 -0.00 20 1 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.13 -0.00 21 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.25 -0.36 -0.00 22 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.10 -0.47 -0.00 23 1 0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 0.08 -0.00 24 1 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 25 1 0.39 -0.10 -0.32 0.35 -0.10 -0.30 -0.02 0.01 0.02 26 1 0.39 -0.10 0.32 0.35 -0.10 0.30 -0.02 0.01 -0.02 55 56 57 A' A' A' Frequencies -- 1635.1356 1662.1769 1723.0360 Red. masses -- 5.1568 5.4517 5.6223 Frc consts -- 8.1235 8.8744 9.8345 IR Inten -- 1.3669 7.4506 0.6522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.02 0.06 0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.13 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.11 -0.00 5 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.17 -0.03 0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.18 0.00 7 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.13 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 10 6 0.02 0.07 -0.00 -0.00 -0.01 0.00 -0.18 -0.37 0.00 11 6 0.01 -0.05 -0.00 -0.00 0.05 0.00 0.19 0.39 -0.00 12 6 -0.26 -0.05 0.00 0.05 -0.20 -0.00 -0.07 -0.07 0.00 13 6 0.15 0.15 -0.00 0.01 0.29 0.00 0.03 -0.03 -0.00 14 6 -0.21 0.00 0.00 0.13 -0.25 -0.00 -0.04 0.04 0.00 15 6 0.35 0.08 -0.00 -0.04 0.13 0.00 0.03 -0.01 0.00 16 6 -0.18 -0.11 0.00 -0.01 -0.28 -0.00 -0.02 0.01 0.00 17 6 0.19 -0.06 0.00 -0.14 0.27 0.00 0.04 -0.01 0.00 18 1 -0.12 0.30 -0.00 0.34 -0.25 -0.00 0.04 -0.00 -0.00 19 1 -0.10 0.22 -0.00 0.19 0.30 0.00 -0.01 0.02 -0.00 20 1 -0.51 -0.11 0.00 -0.02 0.15 0.00 -0.01 -0.02 -0.00 21 1 -0.02 -0.23 -0.00 -0.28 0.20 0.00 0.04 -0.05 -0.00 22 1 0.00 -0.32 -0.00 -0.19 -0.34 0.00 0.04 0.01 -0.00 23 1 -0.01 -0.10 0.00 -0.02 -0.03 -0.00 0.08 -0.51 0.00 24 1 -0.00 -0.15 -0.00 0.00 0.05 -0.00 -0.11 0.45 0.00 25 1 0.01 0.02 0.00 -0.01 -0.00 0.01 -0.01 -0.04 0.01 26 1 0.01 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.04 -0.01 58 59 60 A' A' A' Frequencies -- 1728.7923 3013.6530 3024.1433 Red. masses -- 4.6366 1.0593 1.0595 Frc consts -- 8.1647 5.6683 5.7089 IR Inten -- 4.8571 10.2471 29.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.00 -0.06 0.02 -0.00 -0.02 0.01 0.00 2 6 -0.02 -0.07 0.00 0.02 -0.01 0.00 -0.06 0.02 -0.00 3 6 0.18 0.35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.20 -0.30 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.44 -0.08 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 6 1 -0.18 0.48 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 7 1 0.12 -0.36 -0.00 -0.02 -0.00 0.00 -0.03 0.00 -0.00 8 1 0.01 0.07 0.00 -0.14 0.04 -0.20 0.37 -0.10 0.54 9 1 0.01 0.07 -0.00 -0.14 0.04 0.20 0.37 -0.10 -0.54 10 6 0.05 0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.06 -0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.02 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.01 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 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.02 0.15 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 24 1 0.03 -0.14 -0.00 -0.00 0.00 -0.00 -0.03 0.00 0.00 25 1 0.02 0.03 -0.00 0.37 -0.10 0.54 0.14 -0.04 0.20 26 1 0.02 0.03 0.00 0.37 -0.10 -0.54 0.14 -0.04 -0.20 61 62 63 A" A" A' Frequencies -- 3034.2449 3059.2994 3130.6016 Red. masses -- 1.1013 1.1042 1.0888 Frc consts -- 5.9741 6.0888 6.2871 IR Inten -- 2.2827 48.7777 15.3494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 0.00 -0.00 -0.05 -0.00 0.00 0.00 2 6 -0.00 0.00 0.05 0.00 -0.00 -0.08 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 8 1 -0.23 0.06 -0.30 0.35 -0.09 0.47 -0.00 0.00 -0.00 9 1 0.23 -0.06 -0.30 -0.35 0.09 0.47 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 0.01 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 0.01 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 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 0.02 0.02 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 -0.06 0.02 0.00 23 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.97 -0.16 -0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 0.02 0.00 25 1 0.35 -0.10 0.47 0.23 -0.06 0.30 0.01 -0.00 0.01 26 1 -0.35 0.10 0.47 -0.23 0.06 0.30 0.01 -0.00 -0.01 64 65 66 A' A' A' Frequencies -- 3138.2124 3151.3105 3153.7986 Red. masses -- 1.0822 1.0868 1.0679 Frc consts -- 6.2797 6.3590 6.2579 IR Inten -- 20.1724 22.4802 9.7658 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 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.00 4 6 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.00 5 1 -0.10 0.23 0.00 0.02 -0.04 0.00 -0.21 0.50 0.00 6 1 0.16 -0.02 0.00 -0.06 0.01 0.00 0.79 -0.07 0.00 7 1 0.94 -0.13 -0.00 0.02 -0.00 0.00 -0.26 0.03 -0.00 8 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 9 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 10 6 0.00 0.00 -0.00 -0.08 0.01 -0.00 -0.01 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.01 0.01 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -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 0.01 0.01 -0.00 0.00 0.00 0.00 18 1 -0.00 -0.00 0.00 -0.08 -0.07 -0.00 -0.01 -0.01 -0.00 19 1 0.00 -0.00 0.00 0.03 -0.01 -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 -0.03 0.01 -0.00 -0.00 0.00 -0.00 23 1 0.01 -0.00 -0.00 0.16 -0.03 0.00 0.01 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.96 -0.13 0.00 0.08 -0.01 0.00 25 1 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 26 1 0.01 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 67 68 69 A' A' A' Frequencies -- 3174.5045 3181.7255 3191.8181 Red. masses -- 1.0859 1.0865 1.0906 Frc consts -- 6.4474 6.4802 6.5464 IR Inten -- 10.4209 0.2321 18.0500 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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 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 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 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 -0.06 0.02 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 14 6 0.03 0.03 -0.00 -0.00 0.00 -0.00 0.04 0.04 -0.00 15 6 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 -0.04 -0.00 16 6 -0.02 0.01 -0.00 -0.06 0.02 -0.00 0.03 -0.01 -0.00 17 6 0.01 0.00 0.00 0.02 0.02 -0.00 -0.03 -0.02 0.00 18 1 -0.07 -0.06 -0.00 -0.28 -0.25 -0.00 0.29 0.26 0.00 19 1 0.22 -0.07 -0.00 0.68 -0.21 0.00 -0.30 0.09 0.00 20 1 -0.06 0.27 -0.00 -0.09 0.40 -0.00 -0.10 0.48 0.00 21 1 -0.38 -0.34 -0.00 -0.01 -0.01 0.00 -0.43 -0.39 0.00 22 1 0.74 -0.23 0.00 -0.39 0.12 0.00 -0.39 0.12 0.00 23 1 0.05 -0.01 0.00 -0.03 0.01 -0.00 -0.02 0.01 -0.00 24 1 0.00 0.00 -0.00 -0.07 0.01 0.00 0.05 -0.01 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 70 71 72 A' A' A' Frequencies -- 3200.8803 3209.4421 3232.6961 Red. masses -- 1.0930 1.0976 1.1152 Frc consts -- 6.5980 6.6614 6.8662 IR Inten -- 40.7731 21.6385 21.9445 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 0.01 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 -0.07 -0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.30 0.75 -0.00 6 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.58 0.04 0.00 7 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.11 0.01 -0.00 8 1 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 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.02 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 14 6 -0.03 -0.03 -0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 15 6 0.01 -0.03 0.00 0.01 -0.06 0.00 -0.00 0.00 -0.00 16 6 -0.03 0.01 -0.00 0.04 -0.01 -0.00 -0.00 0.00 -0.00 17 6 -0.05 -0.04 0.00 0.03 0.03 -0.00 0.00 0.00 -0.00 18 1 0.53 0.48 -0.00 -0.30 -0.27 0.00 -0.00 -0.00 0.00 19 1 0.29 -0.09 -0.00 -0.47 0.14 0.00 0.00 -0.00 0.00 20 1 -0.08 0.33 0.00 -0.13 0.61 0.00 0.00 -0.00 0.00 21 1 0.36 0.32 -0.00 0.31 0.28 0.00 -0.00 -0.00 0.00 22 1 0.18 -0.06 -0.00 0.14 -0.05 0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.07 -0.01 0.00 -0.03 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 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 Molecular mass: 158.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 446.793424 6546.332266 6970.998947 X 0.085356 0.996351 0.000000 Y 0.996351 -0.085356 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19386 0.01323 0.01242 Rotational constants (GHZ): 4.03932 0.27569 0.25889 2 imaginary frequencies ignored. Zero-point vibrational energy 585831.2 (Joules/Mol) 140.01701 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.77 87.62 90.30 220.99 256.87 (Kelvin) 364.68 400.99 484.38 595.54 675.18 714.04 729.70 818.25 904.03 914.00 1007.23 1049.28 1115.06 1212.40 1218.82 1231.29 1325.55 1336.23 1343.97 1383.45 1422.35 1456.30 1461.24 1475.54 1517.20 1522.44 1527.50 1556.84 1604.45 1661.81 1716.11 1723.34 1751.37 1790.84 1822.11 1906.77 1912.41 1937.73 1950.21 1969.74 1981.80 2024.71 2121.04 2154.80 2167.34 2181.44 2226.04 2352.60 2391.50 2479.06 2487.35 4335.97 4351.07 4365.60 4401.65 4504.24 4515.19 4534.03 4537.61 4567.40 4577.79 4592.31 4605.35 4617.67 4651.13 Zero-point correction= 0.223131 (Hartree/Particle) Thermal correction to Energy= 0.233634 Thermal correction to Enthalpy= 0.234578 Thermal correction to Gibbs Free Energy= 0.184849 Sum of electronic and zero-point Energies= -465.442283 Sum of electronic and thermal Energies= -465.431780 Sum of electronic and thermal Enthalpies= -465.430836 Sum of electronic and thermal Free Energies= -465.480565 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.608 40.387 104.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.084 Rotational 0.889 2.981 31.389 Vibrational 144.830 34.425 32.191 Vibration 1 0.593 1.986 6.705 Vibration 2 0.597 1.973 4.428 Vibration 3 0.597 1.972 4.368 Vibration 4 0.619 1.899 2.627 Vibration 5 0.629 1.869 2.344 Vibration 6 0.665 1.757 1.706 Vibration 7 0.679 1.713 1.542 Vibration 8 0.717 1.602 1.228 Vibration 9 0.778 1.440 0.913 Vibration 10 0.826 1.318 0.740 Vibration 11 0.852 1.258 0.667 Vibration 12 0.862 1.234 0.640 Vibration 13 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.944975D-85 -85.024580 -195.776330 Total V=0 0.406075D+18 17.608606 40.545315 Vib (Bot) 0.748141D-99 -99.126016 -228.246088 Vib (Bot) 1 0.107313D+02 1.030652 2.373164 Vib (Bot) 2 0.339069D+01 0.530288 1.221033 Vib (Bot) 3 0.328913D+01 0.517081 1.190622 Vib (Bot) 4 0.131878D+01 0.120173 0.276708 Vib (Bot) 5 0.112556D+01 0.051368 0.118280 Vib (Bot) 6 0.768753D+00 -0.114213 -0.262986 Vib (Bot) 7 0.690325D+00 -0.160947 -0.370593 Vib (Bot) 8 0.552710D+00 -0.257502 -0.592921 Vib (Bot) 9 0.426168D+00 -0.370419 -0.852922 Vib (Bot) 10 0.359653D+00 -0.444117 -1.022617 Vib (Bot) 11 0.332261D+00 -0.478520 -1.101834 Vib (Bot) 12 0.321993D+00 -0.492153 -1.133225 Vib (Bot) 13 0.270964D+00 -0.567088 -1.305768 Vib (V=0) 0.321492D+04 3.507170 8.075557 Vib (V=0) 1 0.112429D+02 1.050880 2.419740 Vib (V=0) 2 0.392736D+01 0.594100 1.367967 Vib (V=0) 3 0.382691D+01 0.582849 1.342059 Vib (V=0) 4 0.191038D+01 0.281121 0.647305 Vib (V=0) 5 0.173162D+01 0.238452 0.549056 Vib (V=0) 6 0.141705D+01 0.151385 0.348577 Vib (V=0) 7 0.135238D+01 0.131098 0.301864 Vib (V=0) 8 0.124531D+01 0.095278 0.219386 Vib (V=0) 9 0.115698D+01 0.063325 0.145811 Vib (V=0) 10 0.111591D+01 0.047631 0.109674 Vib (V=0) 11 0.110033D+01 0.041523 0.095611 Vib (V=0) 12 0.109471D+01 0.039299 0.090489 Vib (V=0) 13 0.106870D+01 0.028857 0.066445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.781432D+08 7.892891 18.174053 Rotational 0.161639D+07 6.208546 14.295704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006992 -0.000000000 -0.000022327 2 6 -0.000006681 -0.000000000 0.000018034 3 6 -0.000009725 -0.000000000 -0.000014544 4 6 0.000003784 0.000000000 0.000021076 5 1 -0.000000420 -0.000000000 -0.000003913 6 1 0.000005641 0.000000000 -0.000001859 7 1 0.000002635 0.000000000 0.000002392 8 1 0.000002644 -0.000004216 -0.000005299 9 1 0.000002644 0.000004216 -0.000005299 10 6 0.000002341 0.000000000 0.000001349 11 6 0.000013794 0.000000000 0.000000739 12 6 -0.000007357 -0.000000000 -0.000008624 13 6 0.000002941 0.000000000 0.000010047 14 6 -0.000002812 -0.000000000 0.000003493 15 6 0.000013517 0.000000000 0.000000611 16 6 0.000018809 0.000000000 0.000004147 17 6 -0.000015384 -0.000000000 -0.000009619 18 1 -0.000007817 -0.000000000 -0.000001854 19 1 -0.000003307 -0.000000000 -0.000000228 20 1 -0.000000582 -0.000000000 0.000004643 21 1 0.000003640 0.000000000 0.000001648 22 1 -0.000005102 -0.000000000 -0.000002288 23 1 -0.000012102 -0.000000000 -0.000005136 24 1 0.000001051 0.000000000 -0.000000314 25 1 -0.000004571 0.000004240 0.000006562 26 1 -0.000004571 -0.000004240 0.000006562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022327 RMS 0.000006862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022371 RMS 0.000005030 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 --- -0.00261 -0.00242 0.00043 0.00298 0.01619 Eigenvalues --- 0.01704 0.01769 0.01798 0.01921 0.02275 Eigenvalues --- 0.02315 0.02423 0.02540 0.02669 0.02709 Eigenvalues --- 0.02822 0.02848 0.03122 0.03805 0.03909 Eigenvalues --- 0.04365 0.04465 0.04471 0.08002 0.08202 Eigenvalues --- 0.10740 0.10863 0.11057 0.11210 0.11384 Eigenvalues --- 0.11946 0.12175 0.12504 0.12989 0.13095 Eigenvalues --- 0.13377 0.14103 0.15104 0.15719 0.17308 Eigenvalues --- 0.17896 0.19360 0.19468 0.20019 0.22447 Eigenvalues --- 0.23039 0.28664 0.29779 0.30586 0.31826 Eigenvalues --- 0.32121 0.32397 0.33355 0.33673 0.33902 Eigenvalues --- 0.34842 0.34998 0.35427 0.35693 0.35767 Eigenvalues --- 0.35943 0.36005 0.36196 0.36376 0.36936 Eigenvalues --- 0.41901 0.42736 0.46716 0.47203 0.51272 Eigenvalues --- 0.61017 0.64063 Eigenvalue 1 is -2.61D-03 should be greater than 0.000000 Eigenvector: D19 D21 D17 D18 D20 1 0.33943 0.33943 0.33073 0.32673 0.32673 D16 D13 D15 D11 D12 1 0.31802 0.24626 0.24626 0.23905 0.23625 Eigenvalue 2 is -2.42D-03 should be greater than 0.000000 Eigenvector: D15 D13 D11 D14 D12 1 0.33891 0.33891 0.33299 0.32503 0.32503 D10 D21 D19 D17 D20 1 0.31911 -0.24481 -0.24481 -0.24172 -0.23555 Angle between quadratic step and forces= 35.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.33D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 0.00001 0.00000 0.00006 0.00006 2.90184 R2 2.85822 -0.00000 0.00000 -0.00001 -0.00001 2.85821 R3 2.07899 -0.00001 0.00000 -0.00003 -0.00003 2.07896 R4 2.07899 -0.00001 0.00000 -0.00003 -0.00003 2.07896 R5 2.86212 0.00000 0.00000 -0.00000 -0.00000 2.86211 R6 2.07773 -0.00001 0.00000 -0.00002 -0.00002 2.07770 R7 2.07773 -0.00001 0.00000 -0.00002 -0.00002 2.07770 R8 2.51934 0.00002 0.00000 0.00003 0.00003 2.51937 R9 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R10 2.05336 -0.00000 0.00000 -0.00000 -0.00000 2.05336 R11 2.05757 -0.00001 0.00000 -0.00002 -0.00002 2.05755 R12 2.53479 0.00000 0.00000 -0.00000 -0.00000 2.53479 R13 2.06017 -0.00000 0.00000 -0.00000 -0.00000 2.06017 R14 2.77966 0.00000 0.00000 0.00002 0.00002 2.77967 R15 2.06321 -0.00001 0.00000 -0.00002 -0.00002 2.06320 R16 2.65738 -0.00001 0.00000 -0.00003 -0.00003 2.65735 R17 2.66083 0.00000 0.00000 0.00001 0.00001 2.66084 R18 2.63462 -0.00001 0.00000 -0.00001 -0.00001 2.63462 R19 2.05575 -0.00000 0.00000 -0.00001 -0.00001 2.05574 R20 2.63593 -0.00001 0.00000 -0.00003 -0.00003 2.63590 R21 2.05406 -0.00000 0.00000 -0.00001 -0.00001 2.05405 R22 2.64253 -0.00001 0.00000 -0.00001 -0.00001 2.64253 R23 2.05339 -0.00000 0.00000 -0.00000 -0.00000 2.05339 R24 2.62956 -0.00002 0.00000 -0.00005 -0.00005 2.62952 R25 2.05427 0.00000 0.00000 0.00001 0.00001 2.05427 R26 2.05265 -0.00000 0.00000 -0.00000 -0.00000 2.05264 A1 1.97505 -0.00000 0.00000 -0.00002 -0.00002 1.97503 A2 1.90218 -0.00000 0.00000 -0.00003 -0.00003 1.90215 A3 1.90218 -0.00000 0.00000 -0.00003 -0.00003 1.90215 A4 1.91821 0.00000 0.00000 0.00002 0.00002 1.91823 A5 1.91821 0.00000 0.00000 0.00002 0.00002 1.91823 A6 1.84325 0.00000 0.00000 0.00005 0.00005 1.84330 A7 1.97449 -0.00000 0.00000 -0.00004 -0.00004 1.97444 A8 1.90371 -0.00000 0.00000 -0.00002 -0.00002 1.90369 A9 1.90371 -0.00000 0.00000 -0.00002 -0.00002 1.90369 A10 1.91549 0.00000 0.00000 0.00003 0.00003 1.91552 A11 1.91549 0.00000 0.00000 0.00003 0.00003 1.91552 A12 1.84652 0.00000 0.00000 0.00003 0.00003 1.84655 A13 2.18680 0.00001 0.00000 0.00010 0.00010 2.18690 A14 2.02690 -0.00000 0.00000 -0.00001 -0.00001 2.02689 A15 2.06948 -0.00001 0.00000 -0.00008 -0.00008 2.06939 A16 2.12344 -0.00001 0.00000 -0.00007 -0.00007 2.12336 A17 2.12853 0.00001 0.00000 0.00007 0.00007 2.12859 A18 2.03122 0.00000 0.00000 0.00001 0.00001 2.03123 A19 2.17140 0.00001 0.00000 0.00005 0.00005 2.17145 A20 2.02432 -0.00000 0.00000 -0.00001 -0.00001 2.02431 A21 2.08746 -0.00000 0.00000 -0.00003 -0.00003 2.08743 A22 2.23050 0.00000 0.00000 0.00000 0.00000 2.23050 A23 2.05661 0.00001 0.00000 0.00010 0.00010 2.05671 A24 1.99608 -0.00001 0.00000 -0.00010 -0.00010 1.99598 A25 2.07328 -0.00001 0.00000 -0.00006 -0.00006 2.07322 A26 2.15508 0.00001 0.00000 0.00006 0.00006 2.15514 A27 2.05483 -0.00000 0.00000 -0.00000 -0.00000 2.05482 A28 2.11844 0.00000 0.00000 0.00001 0.00001 2.11845 A29 2.07666 0.00000 0.00000 0.00004 0.00004 2.07669 A30 2.08808 -0.00001 0.00000 -0.00005 -0.00005 2.08804 A31 2.09588 -0.00000 0.00000 -0.00002 -0.00002 2.09586 A32 2.08973 -0.00000 0.00000 -0.00002 -0.00002 2.08971 A33 2.09757 0.00000 0.00000 0.00004 0.00004 2.09761 A34 2.08294 0.00000 0.00000 0.00001 0.00001 2.08294 A35 2.10102 0.00000 0.00000 0.00004 0.00004 2.10105 A36 2.09923 -0.00001 0.00000 -0.00005 -0.00005 2.09919 A37 2.10290 0.00000 0.00000 0.00001 0.00001 2.10291 A38 2.09379 -0.00000 0.00000 -0.00003 -0.00003 2.09377 A39 2.08649 0.00000 0.00000 0.00002 0.00002 2.08651 A40 2.11139 -0.00000 0.00000 -0.00001 -0.00001 2.11138 A41 2.09220 0.00001 0.00000 0.00005 0.00005 2.09225 A42 2.07960 -0.00001 0.00000 -0.00005 -0.00005 2.07955 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.00452 0.00000 0.00000 -0.00001 -0.00001 -1.00453 D3 1.00452 -0.00000 0.00000 0.00001 0.00001 1.00453 D4 1.00176 0.00000 0.00000 0.00001 0.00001 1.00177 D5 3.13883 0.00000 0.00000 0.00001 0.00001 3.13883 D6 -1.13531 0.00000 0.00000 0.00002 0.00002 -1.13529 D7 -1.00176 -0.00000 0.00000 -0.00001 -0.00001 -1.00177 D8 1.13531 -0.00000 0.00000 -0.00002 -0.00002 1.13529 D9 -3.13883 -0.00000 0.00000 -0.00001 -0.00001 -3.13883 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.01069 -0.00000 0.00000 -0.00004 -0.00004 -1.01073 D13 2.13090 -0.00000 0.00000 -0.00004 -0.00004 2.13086 D14 1.01069 0.00000 0.00000 0.00004 0.00004 1.01073 D15 -2.13090 0.00000 0.00000 0.00004 0.00004 -2.13086 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 1.01110 0.00000 0.00000 0.00004 0.00004 1.01113 D19 -2.13049 0.00000 0.00000 0.00004 0.00004 -2.13046 D20 -1.01110 -0.00000 0.00000 -0.00004 -0.00004 -1.01113 D21 2.13049 -0.00000 0.00000 -0.00004 -0.00004 2.13046 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D54 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-7.527162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5125 -DE/DX = 0.0 ! ! R3 R(1,25) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,26) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3332 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0866 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0888 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,24) 1.0902 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4709 -DE/DX = 0.0 ! ! R15 R(11,23) 1.0918 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4062 -DE/DX = 0.0 ! ! R17 R(12,17) 1.4081 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3942 -DE/DX = 0.0 ! ! R19 R(13,22) 1.0879 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3949 -DE/DX = 0.0 ! ! R21 R(14,21) 1.087 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3984 -DE/DX = 0.0 ! ! R23 R(15,20) 1.0866 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3915 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0871 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,10) 113.1618 -DE/DX = 0.0 ! ! A2 A(2,1,25) 108.987 -DE/DX = 0.0 ! ! A3 A(2,1,26) 108.987 -DE/DX = 0.0 ! ! A4 A(10,1,25) 109.9055 -DE/DX = 0.0 ! ! A5 A(10,1,26) 109.9055 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.6105 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1299 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0746 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.0746 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.7493 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.7493 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.7975 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.2947 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.133 -DE/DX = 0.0 ! ! A15 A(4,3,7) 118.5723 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.664 -DE/DX = 0.0 ! ! A17 A(3,4,6) 121.9558 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.3802 -DE/DX = 0.0 ! ! A19 A(1,10,11) 124.412 -DE/DX = 0.0 ! ! A20 A(1,10,24) 115.9853 -DE/DX = 0.0 ! ! A21 A(11,10,24) 119.6027 -DE/DX = 0.0 ! ! A22 A(10,11,12) 127.798 -DE/DX = 0.0 ! ! A23 A(10,11,23) 117.835 -DE/DX = 0.0 ! ! A24 A(12,11,23) 114.367 -DE/DX = 0.0 ! ! A25 A(11,12,13) 118.7901 -DE/DX = 0.0 ! ! A26 A(11,12,17) 123.477 -DE/DX = 0.0 ! ! A27 A(13,12,17) 117.7329 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.3778 -DE/DX = 0.0 ! ! A29 A(12,13,22) 118.9838 -DE/DX = 0.0 ! ! A30 A(14,13,22) 119.6384 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.085 -DE/DX = 0.0 ! ! A32 A(13,14,21) 119.7329 -DE/DX = 0.0 ! ! A33 A(15,14,21) 120.1821 -DE/DX = 0.0 ! ! A34 A(14,15,16) 119.3435 -DE/DX = 0.0 ! ! A35 A(14,15,20) 120.3793 -DE/DX = 0.0 ! ! A36 A(16,15,20) 120.2772 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.4873 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.9655 -DE/DX = 0.0 ! ! A39 A(17,16,19) 119.5471 -DE/DX = 0.0 ! ! A40 A(12,17,16) 120.9735 -DE/DX = 0.0 ! ! A41 A(12,17,18) 119.8741 -DE/DX = 0.0 ! ! A42 A(16,17,18) 119.1524 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) -57.555 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 57.555 -DE/DX = 0.0 ! ! D4 D(25,1,2,3) 57.3964 -DE/DX = 0.0 ! ! D5 D(25,1,2,8) 179.8415 -DE/DX = 0.0 ! ! D6 D(25,1,2,9) -65.0486 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -57.3964 -DE/DX = 0.0 ! ! D8 D(26,1,2,8) 65.0486 -DE/DX = 0.0 ! ! D9 D(26,1,2,9) -179.8415 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,10,24) 0.0 -DE/DX = 0.0 ! ! D12 D(25,1,10,11) -57.9085 -DE/DX = 0.0 ! ! D13 D(25,1,10,24) 122.0915 -DE/DX = 0.0 ! ! D14 D(26,1,10,11) 57.9085 -DE/DX = 0.0 ! ! D15 D(26,1,10,24) -122.0915 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 57.9317 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) -122.0683 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) -57.9317 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) 122.0683 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D25 D(7,3,4,6) 180.0 -DE/DX = 0.0 ! ! D26 D(1,10,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(1,10,11,23) 0.0 -DE/DX = 0.0 ! ! D28 D(24,10,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(24,10,11,23) 180.0 -DE/DX = 0.0 ! ! D30 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D31 D(10,11,12,17) 0.0 -DE/DX = 0.0 ! ! D32 D(23,11,12,13) 0.0 -DE/DX = 0.0 ! ! D33 D(23,11,12,17) 180.0 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D35 D(11,12,13,22) 0.0 -DE/DX = 0.0 ! ! D36 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D37 D(17,12,13,22) 180.0 -DE/DX = 0.0 ! ! D38 D(11,12,17,16) 180.0 -DE/DX = 0.0 ! ! D39 D(11,12,17,18) 0.0 -DE/DX = 0.0 ! ! D40 D(13,12,17,16) 0.0 -DE/DX = 0.0 ! ! D41 D(13,12,17,18) 180.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,21) 180.0 -DE/DX = 0.0 ! ! D44 D(22,13,14,15) 180.0 -DE/DX = 0.0 ! ! D45 D(22,13,14,21) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,20) 180.0 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 180.0 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 180.0 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,12) 0.0 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(19,16,17,12) 180.0 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.182328D-01 0.463432D-01 0.154584D+00 x 0.176427D-01 0.448433D-01 0.149581D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.460104D-02 0.116947D-01 0.390092D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.130660D+03 0.193618D+02 0.215429D+02 aniso 0.142789D+03 0.211592D+02 0.235428D+02 xx 0.171472D+03 0.254096D+02 0.282720D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.528887D+02 0.783730D+01 0.872017D+01 zx 0.475007D+02 0.703887D+01 0.783180D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.167618D+03 0.248384D+02 0.276364D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.12998243 0.00000000 -0.08331419 6 -2.86551168 0.00000000 0.88478472 6 -3.04727379 0.00000000 3.74112646 6 -5.19182626 -0.00000000 5.06323127 1 -5.19220048 -0.00000000 7.11659487 1 -7.03496636 -0.00000000 4.14866404 1 -1.25719145 0.00000000 4.76524225 1 -3.85707104 1.65713396 0.11819300 1 -3.85707104 -1.65713396 0.11819300 6 0.05312094 0.00000000 -2.93566347 6 2.23178331 0.00000000 -4.23126418 6 2.57337963 0.00000000 -6.98985000 6 5.04190403 0.00000000 -7.97374449 6 5.48339673 0.00000000 -10.57111464 6 3.45624596 0.00000000 -12.25598429 6 0.98798702 0.00000000 -11.31222264 6 0.55115376 0.00000000 -8.71919638 1 -1.38268033 0.00000000 -8.03097600 1 -0.60599988 0.00000000 -12.60806669 1 3.78993365 0.00000000 -14.28207949 1 7.41252085 0.00000000 -11.27654570 1 6.63306187 0.00000000 -6.67208394 1 3.99235148 0.00000000 -3.15551080 1 -1.73715489 0.00000000 -3.95509134 1 0.86106316 -1.65609273 0.68959377 1 0.86106316 1.65609273 0.68959377 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.182328D-01 0.463432D-01 0.154584D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.182328D-01 0.463432D-01 0.154584D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.130660D+03 0.193618D+02 0.215429D+02 aniso 0.142789D+03 0.211592D+02 0.235428D+02 xx 0.144666D+03 0.214372D+02 0.238521D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.528887D+02 0.783730D+01 0.872017D+01 zx -0.405098D+02 -0.600293D+01 -0.667916D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.194424D+03 0.288107D+02 0.320563D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C12H14\AVANAARTSEN\06-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C12H14\\0,1\C,-0.0600186489,0.0000000004,0.0554320659\C,0.07040 15797,0.0000000004,1.5854401513\C,1.5087222218,0.0000000007,2.05994043 54\C,1.8993291124,0.0000000007,3.3346113272\H,2.9507060702,0.000000000 9,3.6090040438\H,1.1848956566,0.0000000006,4.1562640519\H,2.2721649278 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THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 21 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 21 minutes 38.6 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:50:18 2019.