Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------ Cycloheptane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1731 -0.95257 -0.95256 C -1.16946 -0.97334 0.5963 C 0.22808 -0.9611 1.26227 C 0.79263 0.46359 1.46991 C 1.24529 1.19117 0.18485 C 0.17958 1.29212 -0.93124 C -0.10337 -0.06017 -1.62983 H -2.16045 -0.63081 -1.278 H -1.03992 -1.96797 -1.3207 H -1.7048 -1.86543 0.91492 H -1.73654 -0.12363 0.96952 H 0.92777 -1.56228 0.68531 H 0.14302 -1.42784 2.24162 H 1.64827 0.40446 2.14039 H 0.03792 1.0647 1.97371 H 2.12287 0.68983 -0.21917 H 1.55589 2.19727 0.46133 H 0.5503 1.99083 -1.67863 H -0.74174 1.71334 -0.53423 H -0.43149 0.13085 -2.64953 H 0.83111 -0.61153 -1.70477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173102 -0.952573 -0.952557 2 6 0 -1.169465 -0.973339 0.596304 3 6 0 0.228076 -0.961096 1.262266 4 6 0 0.792626 0.463587 1.469914 5 6 0 1.245286 1.191171 0.184846 6 6 0 0.179580 1.292120 -0.931235 7 6 0 -0.103369 -0.060166 -1.629831 8 1 0 -2.160452 -0.630811 -1.278001 9 1 0 -1.039919 -1.967972 -1.320704 10 1 0 -1.704803 -1.865430 0.914924 11 1 0 -1.736540 -0.123627 0.969523 12 1 0 0.927772 -1.562281 0.685311 13 1 0 0.143022 -1.427836 2.241620 14 1 0 1.648266 0.404455 2.140385 15 1 0 0.037917 1.064704 1.973708 16 1 0 2.122874 0.689827 -0.219173 17 1 0 1.555889 2.197266 0.461334 18 1 0 0.550297 1.990828 -1.678626 19 1 0 -0.741743 1.713339 -0.534230 20 1 0 -0.431491 0.130854 -2.649528 21 1 0 0.831112 -0.611534 -1.704774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549004 0.000000 3 C 2.620842 1.548153 0.000000 4 C 3.426071 2.584134 1.546466 0.000000 5 C 3.426066 3.268856 2.613006 1.544564 0.000000 6 C 2.620850 3.047229 3.144962 2.613008 1.546466 7 C 1.549006 2.631753 3.047254 3.268875 2.584138 8 H 1.088257 2.147649 3.502443 4.179642 4.130204 9 H 1.088257 2.163561 3.048498 4.130163 4.179596 10 H 2.145577 1.088087 2.162056 3.459694 4.310319 11 H 2.167720 1.087602 2.155637 2.644219 3.351969 12 H 2.732770 2.180179 1.088060 2.176696 2.816519 13 H 3.487237 2.153196 1.088217 2.143594 3.507777 14 H 4.400902 3.496013 2.157027 1.088645 2.146030 15 H 3.754864 2.740188 2.155499 1.088456 2.161888 16 H 3.754835 3.777647 2.917270 2.161887 1.088456 17 H 4.400906 4.183122 3.518499 2.146031 1.088645 18 H 3.487247 4.113292 4.179297 3.507776 2.143593 19 H 2.732793 2.946064 3.364603 2.816516 2.176698 20 H 2.145579 3.507031 4.114549 4.310334 3.459700 21 H 2.167720 3.070532 3.047814 3.352016 2.644229 6 7 8 9 10 6 C 0.000000 7 C 1.548152 0.000000 8 H 3.048551 2.163564 0.000000 9 H 3.502437 2.147652 1.745112 0.000000 10 H 4.114527 3.507043 2.557502 2.334656 0.000000 11 H 3.047744 3.070492 2.342712 3.021925 1.742948 12 H 3.364613 2.946097 3.776157 2.839100 2.659901 13 H 4.179296 4.113316 4.281234 3.792261 2.316477 14 H 3.518499 4.183136 5.221443 4.983361 4.230509 15 H 2.917273 3.777670 4.275652 4.605649 3.569844 16 H 2.155499 2.740183 4.605657 4.275573 4.739897 17 H 2.157027 3.496013 4.983422 5.221406 5.229088 18 H 1.088217 2.153192 3.792314 4.281237 5.165530 19 H 1.088060 2.180180 2.839185 3.776175 3.979337 20 H 2.162054 1.088087 2.334636 2.557543 4.279227 21 H 2.155634 1.087602 3.021913 2.342688 3.855636 11 12 13 14 15 11 H 0.000000 12 H 3.041227 0.000000 13 H 2.617622 1.748144 0.000000 14 H 3.620317 2.550374 2.373458 0.000000 15 H 2.359918 3.058245 2.509100 1.748409 0.000000 16 H 4.119439 2.705245 3.802606 2.423676 3.048984 17 H 4.060159 3.818232 4.278666 2.458031 2.423677 18 H 4.088182 4.284305 5.217419 4.278663 3.802602 19 H 2.573974 3.873532 4.284290 3.818231 2.705245 20 H 3.855573 3.979379 5.165550 5.229102 4.739908 21 H 3.739352 2.574057 4.088256 4.060200 4.119485 16 17 18 19 20 16 H 0.000000 17 H 1.748408 0.000000 18 H 2.509104 2.373449 0.000000 19 H 3.058245 2.550382 1.748144 0.000000 20 H 3.569854 4.230508 2.316476 2.659887 0.000000 21 H 2.359915 3.620315 2.617600 3.041230 1.742948 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786317 -0.000049 -0.000015 2 6 0 -0.969038 -1.248494 0.415741 3 6 0 0.310417 -1.517142 -0.413475 4 6 0 1.551597 -0.763165 0.118077 5 6 0 1.551553 0.763237 -0.118089 6 6 0 0.310342 1.517149 0.413485 7 6 0 -0.969110 1.248462 -0.415723 8 1 0 -2.436699 0.263200 0.831854 9 1 0 -2.436627 -0.263351 -0.831925 10 1 0 -1.626392 -2.112330 0.340855 11 1 0 -0.689318 -1.163753 1.463335 12 1 0 0.141670 -1.272421 -1.460141 13 1 0 0.527937 -2.582469 -0.369006 14 1 0 2.439522 -1.175692 -0.357905 15 1 0 1.645165 -0.959574 1.184569 16 1 0 1.645091 0.959651 -1.184582 17 1 0 2.439465 1.175813 0.357875 18 1 0 0.527815 2.582487 0.369026 19 1 0 0.141616 1.272408 1.460150 20 1 0 -1.626508 2.112259 -0.340790 21 1 0 -0.689397 1.163783 -1.463324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1190276 2.8167637 1.7012059 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.375650731470 -0.000092453972 -0.000029022168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.375650731470 -0.000092453972 -0.000029022168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.375650731470 -0.000092453972 -0.000029022168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.375650731470 -0.000092453972 -0.000029022168 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.831217156131 -2.359312431521 0.785637364357 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.831217156131 -2.359312431521 0.785637364357 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.831217156131 -2.359312431521 0.785637364357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.831217156131 -2.359312431521 0.785637364357 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.586602700697 -2.866982681917 -0.781353918925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.586602700697 -2.866982681917 -0.781353918925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.586602700697 -2.866982681917 -0.781353918925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.586602700697 -2.866982681917 -0.781353918925 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.932093207681 -1.442173172437 0.223132761068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.932093207681 -1.442173172437 0.223132761068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.932093207681 -1.442173172437 0.223132761068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.932093207681 -1.442173172437 0.223132761068 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.932009908312 1.442309848374 -0.223155682406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.932009908312 1.442309848374 -0.223155682406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.932009908312 1.442309848374 -0.223155682406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.932009908312 1.442309848374 -0.223155682406 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.586462037980 2.866996234062 0.781373074027 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.586462037980 2.866996234062 0.781373074027 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.586462037980 2.866996234062 0.781373074027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.586462037980 2.866996234062 0.781373074027 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.831351691071 2.359250935079 -0.785601922680 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -1.831351691071 2.359250935079 -0.785601922680 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -1.831351691071 2.359250935079 -0.785601922680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.831351691071 2.359250935079 -0.785601922680 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 -4.604694411498 0.497375091461 1.571976907659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 -4.604694411498 0.497375091461 1.571976907659 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 -4.604557481693 -0.497660623514 -1.572110270059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 -4.604557481693 -0.497660623514 -1.572110270059 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -3.073434574146 -3.991724586053 0.644122210111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -3.073434574146 -3.991724586053 0.644122210111 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -1.302623148678 -2.199173574645 2.765303097735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -1.302623148678 -2.199173574645 2.765303097735 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.267716676907 -2.404526340377 -2.759266690977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.267716676907 -2.404526340377 -2.759266690977 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.997657003884 -4.880159860696 -0.697320575678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.997657003884 -4.880159860696 -0.697320575678 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.610027773500 -2.221735343753 -0.676342078701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 4.610027773500 -2.221735343753 -0.676342078701 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 3.108912075686 -1.813332284432 2.238510170005 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 3.108912075686 -1.813332284432 2.238510170005 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 3.108772021409 1.813477442175 -2.238536324924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 3.108772021409 1.813477442175 -2.238536324924 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.609919865622 2.221964719766 0.676286421368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.609919865622 2.221964719766 0.676286421368 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 49 S 3 bf 126 - 126 0.997425016864 4.880193026532 0.697358628345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 50 S 1 bf 127 - 127 0.997425016864 4.880193026532 0.697358628345 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 51 S 3 bf 128 - 128 0.267615985501 2.404503197458 2.759283560712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 52 S 1 bf 129 - 129 0.267615985501 2.404503197458 2.759283560712 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 53 S 3 bf 130 - 130 -3.073655435205 3.991590638802 -0.644000079517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 54 S 1 bf 131 - 131 -3.073655435205 3.991590638802 -0.644000079517 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 55 S 3 bf 132 - 132 -1.302771024150 2.199230831260 -2.765280895718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 56 S 1 bf 133 - 133 -1.302771024150 2.199230831260 -2.765280895718 0.1612777588D+00 0.1000000000D+01 There are 133 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9983847772 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 133 RedAO= T NBF= 133 NBsUse= 133 1.00D-06 NBFU= 133 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) 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(RB+HF-LYP) = -275.182168789 A.U. after 11 cycles Convg = 0.7915D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 342 with in-core refinement. Isotropic polarizability for W= 0.000000 70.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17109 -10.17107 -10.17088 -10.17070 -10.17061 Alpha occ. eigenvalues -- -10.17028 -10.17023 -0.81147 -0.74937 -0.74804 Alpha occ. eigenvalues -- -0.63947 -0.63835 -0.55717 -0.54049 -0.46893 Alpha occ. eigenvalues -- -0.44709 -0.44156 -0.42099 -0.39482 -0.39059 Alpha occ. eigenvalues -- -0.36966 -0.36662 -0.32199 -0.31819 -0.31545 Alpha occ. eigenvalues -- -0.30556 -0.29672 -0.29550 Alpha virt. eigenvalues -- 0.08339 0.11137 0.12121 0.13848 0.14021 Alpha virt. eigenvalues -- 0.14597 0.17253 0.17788 0.18371 0.18738 Alpha virt. eigenvalues -- 0.18880 0.19808 0.21427 0.21453 0.23517 Alpha virt. eigenvalues -- 0.23885 0.25695 0.26242 0.29053 0.31149 Alpha virt. eigenvalues -- 0.33758 0.50724 0.52468 0.53273 0.54157 Alpha virt. eigenvalues -- 0.55329 0.57317 0.59887 0.62444 0.63460 Alpha virt. eigenvalues -- 0.65323 0.66723 0.68410 0.73002 0.74987 Alpha virt. eigenvalues -- 0.75106 0.76459 0.78265 0.84790 0.85781 Alpha virt. eigenvalues -- 0.86358 0.87406 0.87739 0.90004 0.91926 Alpha virt. eigenvalues -- 0.93099 0.94382 0.94570 0.96974 0.97774 Alpha virt. eigenvalues -- 0.99209 0.99484 1.01089 1.01664 1.05028 Alpha virt. eigenvalues -- 1.08359 1.16135 1.21232 1.34594 1.42184 Alpha virt. eigenvalues -- 1.50988 1.53276 1.56442 1.59892 1.63952 Alpha virt. eigenvalues -- 1.70988 1.71049 1.73817 1.83464 1.85551 Alpha virt. eigenvalues -- 1.88044 1.89191 1.90199 1.91616 1.96588 Alpha virt. eigenvalues -- 2.00198 2.03038 2.05024 2.08754 2.11993 Alpha virt. eigenvalues -- 2.20586 2.23995 2.25214 2.28115 2.31275 Alpha virt. eigenvalues -- 2.37615 2.37618 2.40186 2.40242 2.46464 Alpha virt. eigenvalues -- 2.47413 2.57138 2.61045 2.65461 2.65784 Alpha virt. eigenvalues -- 2.72140 2.73557 2.76600 4.08847 4.21366 Alpha virt. eigenvalues -- 4.26501 4.45576 4.49297 4.56469 4.62751 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17109 -10.17107 -10.17088 -10.17070 -10.17061 1 1 C 1S 0.01994 0.00005 -0.02403 -0.00001 0.92024 2 2S 0.00096 0.00000 -0.00090 0.00000 0.04634 3 2PX -0.00015 0.00000 0.00012 0.00000 0.00002 4 2PY 0.00000 0.00012 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.00003 0.00000 -0.00001 0.00000 6 3S -0.00074 0.00000 -0.00118 0.00000 -0.01561 7 3PX -0.00034 0.00000 -0.00040 0.00000 -0.00040 8 3PY 0.00000 -0.00099 0.00000 0.00031 0.00000 9 3PZ 0.00000 0.00018 0.00000 -0.00028 0.00000 10 4XX -0.00030 0.00000 0.00032 0.00000 -0.00836 11 4YY -0.00027 0.00000 0.00039 0.00000 -0.00848 12 4ZZ -0.00025 0.00000 0.00040 0.00000 -0.00821 13 4XY 0.00000 -0.00003 0.00000 0.00003 0.00000 14 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00001 0.00000 0.00014 16 2 C 1S 0.07019 0.08542 -0.06204 -0.05805 0.25782 17 2S 0.00310 0.00418 -0.00305 -0.00324 0.01282 18 2PX -0.00012 -0.00001 -0.00006 -0.00017 0.00000 19 2PY -0.00008 0.00011 0.00004 -0.00017 -0.00005 20 2PZ 0.00002 0.00006 0.00003 0.00000 0.00007 21 3S 0.00323 0.00123 -0.00083 0.00151 -0.00157 22 3PX 0.00161 0.00155 -0.00099 0.00059 -0.00148 23 3PY 0.00032 -0.00083 0.00008 0.00105 0.00149 24 3PZ -0.00062 -0.00082 0.00021 0.00016 -0.00019 25 4XX -0.00091 -0.00091 0.00066 0.00049 -0.00255 26 4YY -0.00084 -0.00083 0.00064 0.00037 -0.00257 27 4ZZ -0.00085 -0.00087 0.00063 0.00043 -0.00243 28 4XY 0.00003 0.00009 -0.00004 0.00000 0.00017 29 4XZ 0.00010 0.00010 -0.00005 -0.00005 -0.00002 30 4YZ -0.00003 -0.00001 0.00006 0.00001 0.00009 31 3 C 1S 0.60249 0.66883 -0.34551 -0.19471 -0.05366 32 2S 0.03039 0.03381 -0.01784 -0.00984 -0.00308 33 2PX -0.00001 -0.00001 -0.00007 0.00007 0.00014 34 2PY -0.00004 0.00009 -0.00015 0.00008 -0.00015 35 2PZ -0.00005 0.00004 -0.00001 -0.00003 -0.00006 36 3S -0.01081 -0.01231 0.01052 0.00629 0.00345 37 3PX 0.00061 0.00026 0.00131 0.00160 -0.00075 38 3PY -0.00030 -0.00027 0.00172 0.00051 0.00099 39 3PZ -0.00060 -0.00069 0.00091 0.00044 0.00073 40 4XX -0.00561 -0.00616 0.00286 0.00160 0.00028 41 4YY -0.00545 -0.00594 0.00293 0.00166 0.00032 42 4ZZ -0.00549 -0.00596 0.00295 0.00170 0.00034 43 4XY -0.00006 -0.00006 -0.00004 -0.00001 -0.00001 44 4XZ 0.00001 0.00002 -0.00007 -0.00009 0.00002 45 4YZ -0.00011 -0.00006 0.00000 -0.00003 -0.00002 46 4 C 1S 0.35011 0.20145 0.60787 0.67241 0.01421 47 2S 0.01727 0.01018 0.03079 0.03433 0.00084 48 2PX 0.00007 -0.00003 -0.00005 -0.00009 -0.00001 49 2PY -0.00010 0.00012 0.00004 0.00002 0.00008 50 2PZ 0.00000 0.00005 0.00004 0.00000 0.00004 51 3S -0.00177 -0.00217 -0.01153 -0.01824 -0.00117 52 3PX -0.00113 -0.00100 0.00159 0.00148 0.00065 53 3PY -0.00003 -0.00186 0.00143 -0.00199 -0.00005 54 3PZ -0.00013 -0.00036 0.00030 0.00057 -0.00026 55 4XX -0.00340 -0.00191 -0.00544 -0.00585 -0.00011 56 4YY -0.00350 -0.00187 -0.00562 -0.00575 -0.00006 57 4ZZ -0.00333 -0.00180 -0.00535 -0.00584 -0.00006 58 4XY -0.00010 -0.00007 -0.00002 0.00003 0.00001 59 4XZ -0.00009 -0.00007 -0.00001 -0.00006 -0.00001 60 4YZ -0.00003 -0.00005 0.00008 -0.00001 0.00003 61 5 C 1S 0.35101 -0.19971 0.60812 -0.67224 0.01420 62 2S 0.01732 -0.01010 0.03080 -0.03432 0.00084 63 2PX 0.00007 0.00003 -0.00005 0.00009 -0.00001 64 2PY 0.00010 0.00012 -0.00004 0.00002 -0.00008 65 2PZ 0.00000 0.00005 -0.00004 0.00000 -0.00004 66 3S -0.00178 0.00216 -0.01153 0.01824 -0.00117 67 3PX -0.00114 0.00100 0.00159 -0.00148 0.00065 68 3PY 0.00004 -0.00186 -0.00143 -0.00199 0.00005 69 3PZ 0.00013 -0.00036 -0.00030 0.00057 0.00026 70 4XX -0.00341 0.00190 -0.00544 0.00584 -0.00011 71 4YY -0.00351 0.00185 -0.00562 0.00575 -0.00006 72 4ZZ -0.00334 0.00178 -0.00535 0.00583 -0.00006 73 4XY 0.00011 -0.00007 0.00002 0.00003 -0.00001 74 4XZ 0.00009 -0.00007 0.00001 -0.00006 0.00001 75 4YZ -0.00003 0.00005 0.00008 0.00001 0.00003 76 6 C 1S 0.60556 -0.66614 -0.34542 0.19459 -0.05366 77 2S 0.03054 -0.03367 -0.01784 0.00984 -0.00308 78 2PX -0.00001 0.00001 -0.00007 -0.00007 0.00014 79 2PY 0.00004 0.00009 0.00015 0.00008 0.00015 80 2PZ 0.00005 0.00004 0.00001 -0.00003 0.00006 81 3S -0.01087 0.01227 0.01052 -0.00628 0.00345 82 3PX 0.00062 -0.00026 0.00131 -0.00160 -0.00075 83 3PY 0.00031 -0.00027 -0.00172 0.00051 -0.00099 84 3PZ 0.00060 -0.00069 -0.00091 0.00044 -0.00073 85 4XX -0.00564 0.00614 0.00286 -0.00160 0.00028 86 4YY -0.00547 0.00592 0.00293 -0.00166 0.00032 87 4ZZ -0.00552 0.00594 0.00295 -0.00170 0.00034 88 4XY 0.00006 -0.00006 0.00004 -0.00001 0.00001 89 4XZ -0.00001 0.00002 0.00007 -0.00009 -0.00002 90 4YZ -0.00011 0.00006 0.00000 0.00003 -0.00002 91 7 C 1S 0.07058 -0.08510 -0.06203 0.05803 0.25787 92 2S 0.00312 -0.00417 -0.00305 0.00324 0.01282 93 2PX -0.00012 0.00001 -0.00006 0.00017 0.00000 94 2PY 0.00008 0.00011 -0.00004 -0.00017 0.00005 95 2PZ -0.00002 0.00006 -0.00003 0.00000 -0.00007 96 3S 0.00323 -0.00121 -0.00083 -0.00151 -0.00158 97 3PX 0.00161 -0.00154 -0.00099 -0.00059 -0.00148 98 3PY -0.00032 -0.00083 -0.00008 0.00105 -0.00149 99 3PZ 0.00063 -0.00081 -0.00021 0.00016 0.00019 100 4XX -0.00092 0.00091 0.00066 -0.00049 -0.00255 101 4YY -0.00085 0.00083 0.00064 -0.00036 -0.00257 102 4ZZ -0.00085 0.00087 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0.68186 48 2PX 0.70003 49 2PY 0.68899 50 2PZ 0.71121 51 3S 0.58792 52 3PX 0.28994 53 3PY 0.26535 54 3PZ 0.31421 55 4XX 0.00128 56 4YY -0.00291 57 4ZZ 0.00778 58 4XY 0.00880 59 4XZ 0.00577 60 4YZ 0.00512 61 5 C 1S 1.99215 62 2S 0.68186 63 2PX 0.70003 64 2PY 0.68899 65 2PZ 0.71121 66 3S 0.58792 67 3PX 0.28994 68 3PY 0.26535 69 3PZ 0.31421 70 4XX 0.00128 71 4YY -0.00291 72 4ZZ 0.00778 73 4XY 0.00880 74 4XZ 0.00577 75 4YZ 0.00512 76 6 C 1S 1.99216 77 2S 0.68057 78 2PX 0.68452 79 2PY 0.71236 80 2PZ 0.70542 81 3S 0.59056 82 3PX 0.26028 83 3PY 0.30741 84 3PZ 0.29757 85 4XX -0.00393 86 4YY 0.00709 87 4ZZ 0.00647 88 4XY 0.00663 89 4XZ 0.00703 90 4YZ 0.00230 91 7 C 1S 1.99216 92 2S 0.68100 93 2PX 0.69733 94 2PY 0.69945 95 2PZ 0.70420 96 3S 0.58945 97 3PX 0.27044 98 3PY 0.29453 99 3PZ 0.30721 100 4XX -0.00255 101 4YY 0.00047 102 4ZZ 0.00607 103 4XY 0.01240 104 4XZ 0.00669 105 4YZ 0.00263 106 8 H 1S 0.53581 107 2S 0.33430 108 9 H 1S 0.53581 109 2S 0.33430 110 10 H 1S 0.53553 111 2S 0.33455 112 11 H 1S 0.53607 113 2S 0.33282 114 12 H 1S 0.53426 115 2S 0.33535 116 13 H 1S 0.53590 117 2S 0.33510 118 14 H 1S 0.53570 119 2S 0.33702 120 15 H 1S 0.53541 121 2S 0.33616 122 16 H 1S 0.53541 123 2S 0.33616 124 17 H 1S 0.53570 125 2S 0.33702 126 18 H 1S 0.53590 127 2S 0.33510 128 19 H 1S 0.53426 129 2S 0.33535 130 20 H 1S 0.53553 131 2S 0.33455 132 21 H 1S 0.53607 133 2S 0.33282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991869 0.376279 -0.041195 -0.000209 -0.000209 -0.041195 2 C 0.376279 5.006346 0.374258 -0.038362 -0.001307 0.000533 3 C -0.041195 0.374258 5.000430 0.383661 -0.043671 -0.006847 4 C -0.000209 -0.038362 0.383661 4.983334 0.386970 -0.043670 5 C -0.000209 -0.001307 -0.043671 0.386970 4.983335 0.383661 6 C -0.041195 0.000533 -0.006847 -0.043670 0.383661 5.000428 7 C 0.376276 -0.049124 0.000533 -0.001307 -0.038362 0.374260 8 H 0.373052 -0.036541 0.004893 -0.000147 -0.000160 -0.002647 9 H 0.373052 -0.036888 -0.002648 -0.000160 -0.000147 0.004893 10 H -0.034161 0.369677 -0.034331 0.004300 0.000002 -0.000102 11 H -0.037653 0.376742 -0.045467 -0.008538 -0.000586 0.002142 12 H -0.006169 -0.043092 0.373728 -0.039949 -0.005120 -0.000427 13 H 0.004806 -0.034352 0.369039 -0.034170 0.004808 0.000010 14 H -0.000145 0.005071 -0.035538 0.366903 -0.034781 0.005170 15 H 0.000064 -0.009049 -0.042311 0.373730 -0.039211 -0.004899 16 H 0.000064 -0.000304 -0.004899 -0.039211 0.373730 -0.042311 17 H -0.000145 -0.000186 0.005170 -0.034781 0.366903 -0.035538 18 H 0.004806 -0.000053 0.000010 0.004808 -0.034170 0.369039 19 H -0.006169 -0.000549 -0.000427 -0.005120 -0.039949 0.373728 20 H -0.034161 0.004995 -0.000102 0.000002 0.004300 -0.034331 21 H -0.037652 -0.002606 0.002142 -0.000586 -0.008539 -0.045466 7 8 9 10 11 12 1 C 0.376276 0.373052 0.373052 -0.034161 -0.037653 -0.006169 2 C -0.049124 -0.036541 -0.036888 0.369677 0.376742 -0.043092 3 C 0.000533 0.004893 -0.002648 -0.034331 -0.045467 0.373728 4 C -0.001307 -0.000147 -0.000160 0.004300 -0.008538 -0.039949 5 C -0.038362 -0.000160 -0.000147 0.000002 -0.000586 -0.005120 6 C 0.374260 -0.002647 0.004893 -0.000102 0.002142 -0.000427 7 C 5.006348 -0.036888 -0.036542 0.004995 -0.002606 -0.000549 8 H -0.036888 0.613963 -0.038257 0.000880 -0.007891 0.000089 9 H -0.036542 -0.038257 0.613963 -0.008098 0.005679 0.002476 10 H 0.004995 0.000880 -0.008098 0.612235 -0.038021 0.000620 11 H -0.002606 -0.007891 0.005679 -0.038021 0.610030 0.005620 12 H -0.000549 0.000089 0.002476 0.000620 0.005620 0.610359 13 H -0.000053 -0.000176 -0.000121 -0.007604 0.000293 -0.037798 14 H -0.000186 0.000003 0.000008 -0.000228 0.000205 -0.001695 15 H -0.000304 -0.000013 0.000007 0.000168 0.007678 0.005872 16 H -0.009049 0.000007 -0.000013 -0.000001 0.000065 0.004058 17 H 0.005071 0.000008 0.000003 0.000005 -0.000040 0.000019 18 H -0.034352 -0.000121 -0.000176 -0.000001 -0.000049 -0.000027 19 H -0.043091 0.002476 0.000089 -0.000045 0.001467 0.000173 20 H 0.369678 -0.008099 0.000881 -0.000163 -0.000045 -0.000045 21 H 0.376742 0.005679 -0.007892 -0.000046 -0.000131 0.001467 13 14 15 16 17 18 1 C 0.004806 -0.000145 0.000064 0.000064 -0.000145 0.004806 2 C -0.034352 0.005071 -0.009049 -0.000304 -0.000186 -0.000053 3 C 0.369039 -0.035538 -0.042311 -0.004899 0.005170 0.000010 4 C -0.034170 0.366903 0.373730 -0.039211 -0.034781 0.004808 5 C 0.004808 -0.034781 -0.039211 0.373730 0.366903 -0.034170 6 C 0.000010 0.005170 -0.004899 -0.042311 -0.035538 0.369039 7 C -0.000053 -0.000186 -0.000304 -0.009049 0.005071 -0.034352 8 H -0.000176 0.000003 -0.000013 0.000007 0.000008 -0.000121 9 H -0.000121 0.000008 0.000007 -0.000013 0.000003 -0.000176 10 H -0.007604 -0.000228 0.000168 -0.000001 0.000005 -0.000001 11 H 0.000293 0.000205 0.007678 0.000065 -0.000040 -0.000049 12 H -0.037798 -0.001695 0.005872 0.004058 0.000019 -0.000027 13 H 0.614057 -0.005262 -0.002168 -0.000041 -0.000199 0.000005 14 H -0.005262 0.618336 -0.037577 -0.005130 -0.002214 -0.000199 15 H -0.002168 -0.037577 0.614694 0.005932 -0.005130 -0.000041 16 H -0.000041 -0.005130 0.005932 0.614694 -0.037577 -0.002168 17 H -0.000199 -0.002214 -0.005130 -0.037577 0.618336 -0.005262 18 H 0.000005 -0.000199 -0.000041 -0.002168 -0.005262 0.614058 19 H -0.000027 0.000019 0.004058 0.005872 -0.001695 -0.037798 20 H -0.000001 0.000005 -0.000001 0.000168 -0.000228 -0.007604 21 H -0.000049 -0.000040 0.000065 0.007679 0.000205 0.000293 19 20 21 1 C -0.006169 -0.034161 -0.037652 2 C -0.000549 0.004995 -0.002606 3 C -0.000427 -0.000102 0.002142 4 C -0.005120 0.000002 -0.000586 5 C -0.039949 0.004300 -0.008539 6 C 0.373728 -0.034331 -0.045466 7 C -0.043091 0.369678 0.376742 8 H 0.002476 -0.008099 0.005679 9 H 0.000089 0.000881 -0.007892 10 H -0.000045 -0.000163 -0.000046 11 H 0.001467 -0.000045 -0.000131 12 H 0.000173 -0.000045 0.001467 13 H -0.000027 -0.000001 -0.000049 14 H 0.000019 0.000005 -0.000040 15 H 0.004058 -0.000001 0.000065 16 H 0.005872 0.000168 0.007679 17 H -0.001695 -0.000228 0.000205 18 H -0.037798 -0.007604 0.000293 19 H 0.610359 0.000620 0.005620 20 H 0.000620 0.612235 -0.038021 21 H 0.005620 -0.038021 0.610031 Mulliken atomic charges: 1 1 C -0.261205 2 C -0.261488 3 C -0.256429 4 C -0.257499 5 C -0.257498 6 C -0.256430 7 C -0.261488 8 H 0.129890 9 H 0.129890 10 H 0.129918 11 H 0.131109 12 H 0.130389 13 H 0.129002 14 H 0.127276 15 H 0.128435 16 H 0.128435 17 H 0.127276 18 H 0.129002 19 H 0.130389 20 H 0.129918 21 H 0.131109 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001426 2 C -0.000461 3 C 0.002962 4 C -0.001788 5 C -0.001788 6 C 0.002962 7 C -0.000461 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.128138 2 C 0.105838 3 C 0.099150 4 C 0.126120 5 C 0.126119 6 C 0.099150 7 C 0.105839 8 H -0.061967 9 H -0.061966 10 H -0.061734 11 H -0.045639 12 H -0.041542 13 H -0.063963 14 H -0.066984 15 H -0.053348 16 H -0.053348 17 H -0.066984 18 H -0.063963 19 H -0.041541 20 H -0.061734 21 H -0.045640 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004205 2 C -0.001535 3 C -0.006355 4 C 0.005788 5 C 0.005787 6 C -0.006354 7 C -0.001535 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 819.4636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6616 YY= -46.3436 ZZ= -45.9306 XY= 0.0000 XZ= 0.0000 YZ= 0.0845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3497 YY= -0.0316 ZZ= 0.3813 XY= 0.0000 XZ= 0.0000 YZ= 0.0845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2026 YYY= -0.0001 ZZZ= -0.0001 XYY= -0.3293 XXY= 0.0001 XXZ= 0.0001 XZZ= -0.0168 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.2998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.5935 YYYY= -466.2185 ZZZZ= -129.1285 XXXY= -0.0002 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.1609 ZZZX= 0.0001 ZZZY= -0.6188 XXYY= -164.7759 XXZZ= -108.5433 YYZZ= -103.7319 XXYZ= 2.4314 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 3.279983847772D+02 E-N=-1.291602674237D+03 KE= 2.724965154549D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17109 15.88122 2 (A)--O -10.17107 15.88381 3 (A)--O -10.17088 15.88588 4 (A)--O -10.17070 15.88902 5 (A)--O -10.17061 15.88294 6 (A)--O -10.17028 15.88583 7 (A)--O -10.17023 15.88881 8 (A)--O -0.81147 1.27129 9 (A)--O -0.74937 1.36359 10 (A)--O -0.74804 1.37113 11 (A)--O -0.63947 1.36932 12 (A)--O -0.63835 1.38013 13 (A)--O -0.55717 1.18321 14 (A)--O -0.54049 1.30708 15 (A)--O -0.46893 0.87438 16 (A)--O -0.44709 1.00763 17 (A)--O -0.44156 0.94780 18 (A)--O -0.42099 1.03947 19 (A)--O -0.39482 1.06045 20 (A)--O -0.39059 1.08908 21 (A)--O -0.36966 1.11382 22 (A)--O -0.36662 1.11925 23 (A)--O -0.32199 1.14858 24 (A)--O -0.31819 1.30754 25 (A)--O -0.31545 1.27039 26 (A)--O -0.30556 1.18850 27 (A)--O -0.29672 1.30989 28 (A)--O -0.29550 1.32821 29 (A)--V 0.08339 0.89494 30 (A)--V 0.11137 0.83469 31 (A)--V 0.12121 0.91132 32 (A)--V 0.13848 0.91310 33 (A)--V 0.14021 0.92973 34 (A)--V 0.14597 0.90480 35 (A)--V 0.17253 0.91345 36 (A)--V 0.17788 1.16563 37 (A)--V 0.18371 1.17193 38 (A)--V 0.18738 1.13038 39 (A)--V 0.18880 1.10305 40 (A)--V 0.19808 1.00997 41 (A)--V 0.21427 1.56444 42 (A)--V 0.21453 1.38730 43 (A)--V 0.23517 1.37425 44 (A)--V 0.23885 1.41531 45 (A)--V 0.25695 1.30748 46 (A)--V 0.26242 1.41749 47 (A)--V 0.29053 1.45803 48 (A)--V 0.31149 1.50559 49 (A)--V 0.33758 1.64167 50 (A)--V 0.50724 1.68015 51 (A)--V 0.52468 1.80670 52 (A)--V 0.53273 1.68382 53 (A)--V 0.54157 1.69523 54 (A)--V 0.55329 1.76414 55 (A)--V 0.57317 1.77813 56 (A)--V 0.59887 1.84467 57 (A)--V 0.62444 1.94711 58 (A)--V 0.63460 2.65360 59 (A)--V 0.65323 2.55746 60 (A)--V 0.66723 2.47695 61 (A)--V 0.68410 2.50653 62 (A)--V 0.73002 2.40131 63 (A)--V 0.74987 2.53515 64 (A)--V 0.75106 2.40751 65 (A)--V 0.76459 2.31977 66 (A)--V 0.78265 2.51200 67 (A)--V 0.84790 2.26720 68 (A)--V 0.85781 2.51813 69 (A)--V 0.86358 2.73517 70 (A)--V 0.87406 2.67828 71 (A)--V 0.87739 2.60520 72 (A)--V 0.90004 2.67731 73 (A)--V 0.91926 2.66691 74 (A)--V 0.93099 2.44099 75 (A)--V 0.94382 2.49774 76 (A)--V 0.94570 2.48865 77 (A)--V 0.96974 2.62741 78 (A)--V 0.97774 2.70078 79 (A)--V 0.99209 2.68573 80 (A)--V 0.99484 2.75130 81 (A)--V 1.01089 2.25180 82 (A)--V 1.01664 2.17985 83 (A)--V 1.05028 2.25394 84 (A)--V 1.08359 2.27283 85 (A)--V 1.16135 2.18098 86 (A)--V 1.21232 2.22487 87 (A)--V 1.34594 2.54923 88 (A)--V 1.42184 2.54377 89 (A)--V 1.50988 2.53032 90 (A)--V 1.53276 2.64698 91 (A)--V 1.56442 2.59992 92 (A)--V 1.59892 2.73206 93 (A)--V 1.63952 2.69364 94 (A)--V 1.70988 2.93762 95 (A)--V 1.71049 2.95392 96 (A)--V 1.73817 2.96914 97 (A)--V 1.83464 3.01481 98 (A)--V 1.85551 3.06088 99 (A)--V 1.88044 3.12472 100 (A)--V 1.89191 3.07816 101 (A)--V 1.90199 3.34530 102 (A)--V 1.91616 3.27584 103 (A)--V 1.96588 3.26158 104 (A)--V 2.00198 3.23618 105 (A)--V 2.03038 3.40071 106 (A)--V 2.05024 3.41712 107 (A)--V 2.08754 3.53590 108 (A)--V 2.11993 3.45850 109 (A)--V 2.20586 3.50476 110 (A)--V 2.23995 3.56866 111 (A)--V 2.25214 3.53024 112 (A)--V 2.28115 3.55529 113 (A)--V 2.31275 3.62078 114 (A)--V 2.37615 3.73069 115 (A)--V 2.37618 3.67315 116 (A)--V 2.40186 3.77859 117 (A)--V 2.40242 3.77345 118 (A)--V 2.46464 3.86929 119 (A)--V 2.47413 3.87480 120 (A)--V 2.57138 4.12147 121 (A)--V 2.61045 4.17428 122 (A)--V 2.65461 4.17378 123 (A)--V 2.65784 4.19125 124 (A)--V 2.72140 4.27626 125 (A)--V 2.73557 4.26937 126 (A)--V 2.76600 4.30610 127 (A)--V 4.08847 10.12034 128 (A)--V 4.21366 10.25171 129 (A)--V 4.26501 10.35150 130 (A)--V 4.45576 10.40275 131 (A)--V 4.49297 10.55660 132 (A)--V 4.56469 10.51759 133 (A)--V 4.62751 10.62754 Total kinetic energy from orbitals= 2.724965154549D+02 Exact polarizability: 74.891 0.000 73.557 0.000 0.199 63.009 Approx polarizability: 95.269 0.000 94.979 0.000 0.187 96.195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007594471 0.006167502 0.006167410 2 6 0.010843952 -0.002250942 -0.007329937 3 6 -0.008055042 0.011653221 -0.000925675 4 6 0.002627458 -0.006532014 -0.012612229 5 6 -0.013769591 -0.002515179 0.003565165 6 6 0.008620357 -0.011193762 0.001384375 7 6 -0.008199738 0.004396756 0.009476079 8 1 -0.005939677 0.000990157 -0.002465469 9 1 -0.000216867 -0.005989457 -0.002533529 10 1 -0.004265675 -0.004308159 0.002088004 11 1 -0.003608081 0.004727113 0.003220335 12 1 0.004708058 -0.004517519 -0.002811049 13 1 0.000310176 -0.003437010 0.005337314 14 1 0.004618111 0.000502035 0.004750041 15 1 -0.004735631 0.003617880 0.003765468 16 1 0.005822090 -0.002735809 -0.002883437 17 1 0.003043739 0.005719152 0.001471358 18 1 0.001288149 0.004735096 -0.004039289 19 1 -0.005779798 0.003647176 0.001940840 20 1 -0.000968768 0.000057878 -0.006338058 21 1 0.006062306 -0.002734115 -0.001227717 ------------------------------------------------------------------- Cartesian Forces: Max 0.013769591 RMS 0.005541519 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.007594( 1) 0.006168( 22) 0.006167( 43) 2 C 0.010844( 2) -0.002251( 23) -0.007330( 44) 3 C -0.008055( 3) 0.011653( 24) -0.000926( 45) 4 C 0.002627( 4) -0.006532( 25) -0.012612( 46) 5 C -0.013770( 5) -0.002515( 26) 0.003565( 47) 6 C 0.008620( 6) -0.011194( 27) 0.001384( 48) 7 C -0.008200( 7) 0.004397( 28) 0.009476( 49) 8 H -0.005940( 8) 0.000990( 29) -0.002465( 50) 9 H -0.000217( 9) -0.005989( 30) -0.002534( 51) 10 H -0.004266( 10) -0.004308( 31) 0.002088( 52) 11 H -0.003608( 11) 0.004727( 32) 0.003220( 53) 12 H 0.004708( 12) -0.004518( 33) -0.002811( 54) 13 H 0.000310( 13) -0.003437( 34) 0.005337( 55) 14 H 0.004618( 14) 0.000502( 35) 0.004750( 56) 15 H -0.004736( 15) 0.003618( 36) 0.003765( 57) 16 H 0.005822( 16) -0.002736( 37) -0.002883( 58) 17 H 0.003044( 17) 0.005719( 38) 0.001471( 59) 18 H 0.001288( 18) 0.004735( 39) -0.004039( 60) 19 H -0.005780( 19) 0.003647( 40) 0.001941( 61) 20 H -0.000969( 20) 0.000058( 41) -0.006338( 62) 21 H 0.006062( 21) -0.002734( 42) -0.001228( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.013769591 RMS 0.005541519 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9983847772 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 133 RedAO= T NBF= 133 NBsUse= 133 1.00D-06 NBFU= 133 The nuclear repulsion energy is now 327.9983847772 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -275.182302797 A.U. after 8 cycles Convg = 0.3739D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 70.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17464 -10.17444 -10.17180 -10.17180 -10.16801 Alpha occ. eigenvalues -- -10.16800 -10.16626 -0.81169 -0.74922 -0.74814 Alpha occ. eigenvalues -- -0.63931 -0.63829 -0.55903 -0.53875 -0.46909 Alpha occ. eigenvalues -- -0.44740 -0.44087 -0.42190 -0.39494 -0.39067 Alpha occ. eigenvalues -- -0.36921 -0.36629 -0.32369 -0.31784 -0.31632 Alpha occ. eigenvalues -- -0.30341 -0.29645 -0.29571 Alpha virt. eigenvalues -- 0.08334 0.11133 0.12085 0.13861 0.13991 Alpha virt. eigenvalues -- 0.14743 0.17056 0.17866 0.18407 0.18590 Alpha virt. eigenvalues -- 0.18708 0.19758 0.21380 0.21635 0.23658 Alpha virt. eigenvalues -- 0.23842 0.25603 0.26441 0.28989 0.31154 Alpha virt. eigenvalues -- 0.33821 0.50699 0.52459 0.53294 0.53968 Alpha virt. eigenvalues -- 0.55421 0.57264 0.60066 0.62345 0.63514 Alpha virt. eigenvalues -- 0.65197 0.66784 0.68435 0.73026 0.74977 Alpha virt. eigenvalues -- 0.75070 0.76545 0.78350 0.84861 0.85596 Alpha virt. eigenvalues -- 0.86415 0.87259 0.87824 0.89921 0.92040 Alpha virt. eigenvalues -- 0.93217 0.94394 0.94564 0.96950 0.97926 Alpha virt. eigenvalues -- 0.99117 0.99488 1.01082 1.01596 1.04967 Alpha virt. eigenvalues -- 1.08411 1.16037 1.21187 1.34623 1.42245 Alpha virt. eigenvalues -- 1.50931 1.53384 1.56372 1.59853 1.63982 Alpha virt. eigenvalues -- 1.70865 1.71158 1.73913 1.83334 1.85624 Alpha virt. eigenvalues -- 1.88122 1.89148 1.90109 1.91517 1.96562 Alpha virt. eigenvalues -- 2.00244 2.03117 2.05024 2.08662 2.12008 Alpha virt. eigenvalues -- 2.20695 2.24148 2.25372 2.28061 2.31114 Alpha virt. eigenvalues -- 2.37516 2.37650 2.39971 2.40144 2.46648 Alpha virt. eigenvalues -- 2.47517 2.57180 2.60933 2.65229 2.65980 Alpha virt. eigenvalues -- 2.72213 2.73419 2.76732 4.08854 4.21340 Alpha virt. eigenvalues -- 4.26469 4.45697 4.49385 4.56163 4.62891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987332 0.376753 -0.041214 -0.000243 -0.000243 -0.041214 2 C 0.376753 5.004790 0.373904 -0.038204 -0.001278 0.000288 3 C -0.041214 0.373904 5.000780 0.383693 -0.043569 -0.006626 4 C -0.000243 -0.038204 0.383693 4.987342 0.386413 -0.043569 5 C -0.000243 -0.001278 -0.043569 0.386413 4.987343 0.383693 6 C -0.041214 0.000288 -0.006626 -0.043569 0.383693 5.000778 7 C 0.376750 -0.049451 0.000288 -0.001278 -0.038204 0.373905 8 H 0.374983 -0.036301 0.004894 -0.000143 -0.000155 -0.002687 9 H 0.374983 -0.036721 -0.002688 -0.000155 -0.000143 0.004893 10 H -0.033490 0.371584 -0.034260 0.004297 0.000004 -0.000099 11 H -0.037538 0.376553 -0.046289 -0.008796 -0.000590 0.002161 12 H -0.006115 -0.042270 0.374043 -0.040387 -0.005181 -0.000406 13 H 0.004760 -0.034150 0.368346 -0.034571 0.004852 0.000007 14 H -0.000147 0.005095 -0.035742 0.363933 -0.035376 0.005219 15 H 0.000054 -0.008806 -0.042048 0.373158 -0.039381 -0.004830 16 H 0.000054 -0.000307 -0.004830 -0.039381 0.373158 -0.042048 17 H -0.000147 -0.000194 0.005219 -0.035376 0.363933 -0.035742 18 H 0.004760 -0.000044 0.000007 0.004852 -0.034571 0.368347 19 H -0.006115 -0.000480 -0.000406 -0.005181 -0.040387 0.374043 20 H -0.033490 0.004937 -0.000099 0.000004 0.004297 -0.034260 21 H -0.037538 -0.002575 0.002161 -0.000590 -0.008797 -0.046288 7 8 9 10 11 12 1 C 0.376750 0.374983 0.374983 -0.033490 -0.037538 -0.006115 2 C -0.049451 -0.036301 -0.036721 0.371584 0.376553 -0.042270 3 C 0.000288 0.004894 -0.002688 -0.034260 -0.046289 0.374043 4 C -0.001278 -0.000143 -0.000155 0.004297 -0.008796 -0.040387 5 C -0.038204 -0.000155 -0.000143 0.000004 -0.000590 -0.005181 6 C 0.373905 -0.002687 0.004893 -0.000099 0.002161 -0.000406 7 C 5.004792 -0.036720 -0.036301 0.004937 -0.002576 -0.000480 8 H -0.036720 0.603522 -0.036854 0.000792 -0.007816 0.000084 9 H -0.036301 -0.036854 0.603523 -0.007920 0.005607 0.002467 10 H 0.004937 0.000792 -0.007920 0.602739 -0.037549 0.000583 11 H -0.002576 -0.007816 0.005607 -0.037549 0.611977 0.005615 12 H -0.000480 0.000084 0.002467 0.000583 0.005615 0.608682 13 H -0.000044 -0.000174 -0.000122 -0.007533 0.000301 -0.037893 14 H -0.000194 0.000003 0.000008 -0.000230 0.000218 -0.001678 15 H -0.000307 -0.000014 0.000007 0.000165 0.007663 0.005885 16 H -0.008806 0.000007 -0.000014 -0.000001 0.000061 0.004020 17 H 0.005095 0.000008 0.000003 0.000005 -0.000039 0.000023 18 H -0.034150 -0.000122 -0.000174 -0.000001 -0.000048 -0.000026 19 H -0.042269 0.002466 0.000084 -0.000047 0.001437 0.000169 20 H 0.371585 -0.007921 0.000793 -0.000157 -0.000049 -0.000047 21 H 0.376553 0.005607 -0.007817 -0.000049 -0.000133 0.001436 13 14 15 16 17 18 1 C 0.004760 -0.000147 0.000054 0.000054 -0.000147 0.004760 2 C -0.034150 0.005095 -0.008806 -0.000307 -0.000194 -0.000044 3 C 0.368346 -0.035742 -0.042048 -0.004830 0.005219 0.000007 4 C -0.034571 0.363933 0.373158 -0.039381 -0.035376 0.004852 5 C 0.004852 -0.035376 -0.039381 0.373158 0.363933 -0.034571 6 C 0.000007 0.005219 -0.004830 -0.042048 -0.035742 0.368347 7 C -0.000044 -0.000194 -0.000307 -0.008806 0.005095 -0.034150 8 H -0.000174 0.000003 -0.000014 0.000007 0.000008 -0.000122 9 H -0.000122 0.000008 0.000007 -0.000014 0.000003 -0.000174 10 H -0.007533 -0.000230 0.000165 -0.000001 0.000005 -0.000001 11 H 0.000301 0.000218 0.007663 0.000061 -0.000039 -0.000048 12 H -0.037893 -0.001678 0.005885 0.004020 0.000023 -0.000026 13 H 0.617130 -0.005334 -0.002171 -0.000039 -0.000205 0.000005 14 H -0.005334 0.631933 -0.038661 -0.005208 -0.002194 -0.000205 15 H -0.002171 -0.038661 0.618047 0.005990 -0.005208 -0.000039 16 H -0.000039 -0.005208 0.005990 0.618047 -0.038661 -0.002171 17 H -0.000205 -0.002194 -0.005208 -0.038661 0.631933 -0.005334 18 H 0.000005 -0.000205 -0.000039 -0.002171 -0.005334 0.617130 19 H -0.000026 0.000023 0.004020 0.005885 -0.001677 -0.037893 20 H -0.000001 0.000005 -0.000001 0.000165 -0.000230 -0.007533 21 H -0.000048 -0.000039 0.000061 0.007663 0.000218 0.000300 19 20 21 1 C -0.006115 -0.033490 -0.037538 2 C -0.000480 0.004937 -0.002575 3 C -0.000406 -0.000099 0.002161 4 C -0.005181 0.000004 -0.000590 5 C -0.040387 0.004297 -0.008797 6 C 0.374043 -0.034260 -0.046288 7 C -0.042269 0.371585 0.376553 8 H 0.002466 -0.007921 0.005607 9 H 0.000084 0.000793 -0.007817 10 H -0.000047 -0.000157 -0.000049 11 H 0.001437 -0.000049 -0.000133 12 H 0.000169 -0.000047 0.001436 13 H -0.000026 -0.000001 -0.000048 14 H 0.000023 0.000005 -0.000039 15 H 0.004020 -0.000001 0.000061 16 H 0.005885 0.000165 0.007663 17 H -0.001677 -0.000230 0.000218 18 H -0.037893 -0.007533 0.000300 19 H 0.608682 0.000583 0.005615 20 H 0.000583 0.602738 -0.037549 21 H 0.005615 -0.037549 0.611977 Mulliken atomic charges: 1 1 C -0.262937 2 C -0.263124 3 C -0.255565 4 C -0.255817 5 C -0.255816 6 C -0.255565 7 C -0.263124 8 H 0.136541 9 H 0.136540 10 H 0.136229 11 H 0.129832 12 H 0.131475 13 H 0.126911 14 H 0.118569 15 H 0.126416 16 H 0.126416 17 H 0.118569 18 H 0.126911 19 H 0.131475 20 H 0.136230 21 H 0.129832 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010144 2 C 0.002937 3 C 0.002822 4 C -0.010831 5 C -0.010830 6 C 0.002822 7 C 0.002938 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.124791 2 C 0.104787 3 C 0.099162 4 C 0.128880 5 C 0.128879 6 C 0.099162 7 C 0.104788 8 H -0.055751 9 H -0.055750 10 H -0.056142 11 H -0.046622 12 H -0.040709 13 H -0.065725 14 H -0.075091 15 H -0.055187 16 H -0.055187 17 H -0.075091 18 H -0.065725 19 H -0.040709 20 H -0.056141 21 H -0.046622 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013290 2 C 0.002024 3 C -0.007272 4 C -0.001398 5 C -0.001398 6 C -0.007271 7 C 0.002025 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 819.4677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3601 Y= 0.0000 Z= 0.0000 Tot= 0.3601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6773 YY= -46.3375 ZZ= -45.9266 XY= 0.0000 XZ= 0.0000 YZ= 0.0739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3635 YY= -0.0237 ZZ= 0.3872 XY= 0.0000 XZ= 0.0000 YZ= 0.0739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4021 YYY= -0.0001 ZZZ= -0.0001 XYY= -1.1760 XXY= 0.0001 XXZ= 0.0001 XZZ= -0.3714 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.3402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.0251 YYYY= -466.1173 ZZZZ= -129.1299 XXXY= -0.0002 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= -0.0065 ZZZX= 0.0001 ZZZY= -0.5510 XXYY= -164.7826 XXZZ= -108.4288 YYZZ= -103.7575 XXYZ= 2.2288 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 3.279983847772D+02 E-N=-1.291602350785D+03 KE= 2.724964751138D+02 Exact polarizability: 74.918 0.000 73.541 0.000 0.206 62.997 Approx polarizability: 95.314 0.000 94.965 0.000 0.190 96.185 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011338513 0.000000146 0.000000736 2 6 0.001833430 0.006567990 -0.011371148 3 6 0.000256754 0.005943291 0.012883488 4 6 -0.008703984 0.006798481 -0.009544731 5 6 -0.008703318 -0.006799010 0.009544896 6 6 0.000256720 -0.005942756 -0.012883314 7 6 0.001834117 -0.006567875 0.011370098 8 1 -0.004554014 0.001335589 0.004038884 9 1 -0.004553893 -0.001335989 -0.004039009 10 1 -0.003813695 -0.004738186 0.001011483 11 1 0.001881553 -0.000588476 0.006556824 12 1 -0.000785207 0.000534051 -0.006991359 13 1 0.001280376 -0.006248879 -0.000890196 14 1 0.006159205 -0.002789788 -0.001904439 15 1 0.000776000 -0.001767982 0.006852894 16 1 0.000775720 0.001768075 -0.006853007 17 1 0.006158826 0.002789942 0.001904320 18 1 0.001280039 0.006248909 0.000890409 19 1 -0.000784967 -0.000534171 0.006991313 20 1 -0.003813776 0.004737808 -0.001011384 21 1 0.001881602 0.000588832 -0.006556760 ------------------------------------------------------------------- Cartesian Forces: Max 0.012883488 RMS 0.005547902 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9983847772 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 133 RedAO= T NBF= 133 NBsUse= 133 1.00D-06 NBFU= 133 The nuclear repulsion energy is now 327.9983847772 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -275.182302202 A.U. after 8 cycles Convg = 0.4086D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 70.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17488 -10.17262 -10.17261 -10.17027 -10.17027 Alpha occ. eigenvalues -- -10.16724 -10.16704 -0.81153 -0.74939 -0.74805 Alpha occ. eigenvalues -- -0.63968 -0.63844 -0.55531 -0.54220 -0.46899 Alpha occ. eigenvalues -- -0.44842 -0.44085 -0.42020 -0.39479 -0.39040 Alpha occ. eigenvalues -- -0.37006 -0.36702 -0.32088 -0.31890 -0.31412 Alpha occ. eigenvalues -- -0.30758 -0.29654 -0.29489 Alpha virt. eigenvalues -- 0.08255 0.11111 0.12175 0.13812 0.13848 Alpha virt. eigenvalues -- 0.14547 0.17446 0.17714 0.18299 0.18859 Alpha virt. eigenvalues -- 0.19129 0.19860 0.21333 0.21510 0.23362 Alpha virt. eigenvalues -- 0.23943 0.25825 0.26052 0.29131 0.31136 Alpha virt. eigenvalues -- 0.33721 0.50739 0.52447 0.53241 0.54329 Alpha virt. eigenvalues -- 0.55248 0.57356 0.59716 0.62541 0.63398 Alpha virt. eigenvalues -- 0.65444 0.66671 0.68394 0.72983 0.74977 Alpha virt. eigenvalues -- 0.75144 0.76378 0.78202 0.84714 0.85959 Alpha virt. eigenvalues -- 0.86270 0.87538 0.87640 0.90049 0.91804 Alpha virt. eigenvalues -- 0.93008 0.94395 0.94541 0.97004 0.97635 Alpha virt. eigenvalues -- 0.98932 0.99874 1.01125 1.01750 1.05105 Alpha virt. eigenvalues -- 1.08306 1.16234 1.21280 1.34563 1.42117 Alpha virt. eigenvalues -- 1.51037 1.53166 1.56515 1.59929 1.63921 Alpha virt. eigenvalues -- 1.70936 1.71099 1.73729 1.83593 1.85477 Alpha virt. eigenvalues -- 1.87963 1.89226 1.90287 1.91714 1.96602 Alpha virt. eigenvalues -- 2.00152 2.02969 2.05023 2.08849 2.11975 Alpha virt. eigenvalues -- 2.20475 2.23837 2.25052 2.28165 2.31432 Alpha virt. eigenvalues -- 2.37585 2.37715 2.40225 2.40516 2.46284 Alpha virt. eigenvalues -- 2.47309 2.57095 2.61155 2.65584 2.65693 Alpha virt. eigenvalues -- 2.72073 2.73671 2.76495 4.08826 4.21397 Alpha virt. eigenvalues -- 4.26528 4.45456 4.49207 4.56774 4.62615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996902 0.375678 -0.041169 -0.000172 -0.000173 -0.041169 2 C 0.375678 5.008402 0.374366 -0.038525 -0.001336 0.000777 3 C -0.041169 0.374366 5.000579 0.383410 -0.043772 -0.007071 4 C -0.000172 -0.038525 0.383410 4.979813 0.387487 -0.043772 5 C -0.000173 -0.001336 -0.043772 0.387487 4.979814 0.383410 6 C -0.041169 0.000777 -0.007071 -0.043772 0.383410 5.000577 7 C 0.375674 -0.048796 0.000778 -0.001336 -0.038525 0.374368 8 H 0.370981 -0.036777 0.004891 -0.000151 -0.000165 -0.002603 9 H 0.370981 -0.037053 -0.002604 -0.000165 -0.000150 0.004890 10 H -0.034838 0.367636 -0.034390 0.004302 0.000001 -0.000106 11 H -0.037769 0.376908 -0.044652 -0.008277 -0.000582 0.002122 12 H -0.006224 -0.043920 0.373389 -0.039510 -0.005062 -0.000448 13 H 0.004852 -0.034545 0.369700 -0.033765 0.004766 0.000012 14 H -0.000143 0.005045 -0.035318 0.369626 -0.034190 0.005121 15 H 0.000073 -0.009287 -0.042576 0.374287 -0.039043 -0.004967 16 H 0.000073 -0.000302 -0.004967 -0.039043 0.374287 -0.042576 17 H -0.000143 -0.000179 0.005121 -0.034190 0.369626 -0.035318 18 H 0.004852 -0.000062 0.000013 0.004766 -0.033765 0.369700 19 H -0.006224 -0.000619 -0.000448 -0.005062 -0.039510 0.373389 20 H -0.034838 0.005055 -0.000106 0.000001 0.004302 -0.034390 21 H -0.037769 -0.002637 0.002122 -0.000582 -0.008278 -0.044651 7 8 9 10 11 12 1 C 0.375674 0.370981 0.370981 -0.034838 -0.037769 -0.006224 2 C -0.048796 -0.036777 -0.037053 0.367636 0.376908 -0.043920 3 C 0.000778 0.004891 -0.002604 -0.034390 -0.044652 0.373389 4 C -0.001336 -0.000151 -0.000165 0.004302 -0.008277 -0.039510 5 C -0.038525 -0.000165 -0.000150 0.000001 -0.000582 -0.005062 6 C 0.374368 -0.002603 0.004890 -0.000106 0.002122 -0.000448 7 C 5.008404 -0.037052 -0.036777 0.005055 -0.002638 -0.000619 8 H -0.037052 0.624593 -0.039683 0.000970 -0.007966 0.000094 9 H -0.036777 -0.039683 0.624592 -0.008280 0.005751 0.002487 10 H 0.005055 0.000970 -0.008280 0.621894 -0.038498 0.000658 11 H -0.002638 -0.007966 0.005751 -0.038498 0.608091 0.005626 12 H -0.000619 0.000094 0.002487 0.000658 0.005626 0.612050 13 H -0.000062 -0.000179 -0.000120 -0.007677 0.000284 -0.037709 14 H -0.000179 0.000003 0.000007 -0.000226 0.000192 -0.001711 15 H -0.000302 -0.000011 0.000007 0.000170 0.007702 0.005861 16 H -0.009287 0.000007 -0.000011 -0.000001 0.000069 0.004097 17 H 0.005045 0.000007 0.000003 0.000005 -0.000042 0.000015 18 H -0.034546 -0.000120 -0.000179 -0.000001 -0.000049 -0.000027 19 H -0.043920 0.002486 0.000094 -0.000043 0.001500 0.000178 20 H 0.367637 -0.008281 0.000971 -0.000169 -0.000042 -0.000043 21 H 0.376908 0.005751 -0.007967 -0.000042 -0.000130 0.001500 13 14 15 16 17 18 1 C 0.004852 -0.000143 0.000073 0.000073 -0.000143 0.004852 2 C -0.034545 0.005045 -0.009287 -0.000302 -0.000179 -0.000062 3 C 0.369700 -0.035318 -0.042576 -0.004967 0.005121 0.000013 4 C -0.033765 0.369626 0.374287 -0.039043 -0.034190 0.004766 5 C 0.004766 -0.034190 -0.039043 0.374287 0.369626 -0.033765 6 C 0.000012 0.005121 -0.004967 -0.042576 -0.035318 0.369700 7 C -0.000062 -0.000179 -0.000302 -0.009287 0.005045 -0.034546 8 H -0.000179 0.000003 -0.000011 0.000007 0.000007 -0.000120 9 H -0.000120 0.000007 0.000007 -0.000011 0.000003 -0.000179 10 H -0.007677 -0.000226 0.000170 -0.000001 0.000005 -0.000001 11 H 0.000284 0.000192 0.007702 0.000069 -0.000042 -0.000049 12 H -0.037709 -0.001711 0.005861 0.004097 0.000015 -0.000027 13 H 0.611003 -0.005192 -0.002167 -0.000043 -0.000194 0.000005 14 H -0.005192 0.605059 -0.036508 -0.005052 -0.002232 -0.000194 15 H -0.002167 -0.036508 0.611350 0.005875 -0.005052 -0.000043 16 H -0.000043 -0.005052 0.005875 0.611351 -0.036508 -0.002167 17 H -0.000194 -0.002232 -0.005052 -0.036508 0.605059 -0.005192 18 H 0.000005 -0.000194 -0.000043 -0.002167 -0.005192 0.611004 19 H -0.000027 0.000015 0.004097 0.005861 -0.001711 -0.037709 20 H -0.000001 0.000005 -0.000001 0.000170 -0.000226 -0.007677 21 H -0.000049 -0.000042 0.000069 0.007702 0.000192 0.000284 19 20 21 1 C -0.006224 -0.034838 -0.037769 2 C -0.000619 0.005055 -0.002637 3 C -0.000448 -0.000106 0.002122 4 C -0.005062 0.000001 -0.000582 5 C -0.039510 0.004302 -0.008278 6 C 0.373389 -0.034390 -0.044651 7 C -0.043920 0.367637 0.376908 8 H 0.002486 -0.008281 0.005751 9 H 0.000094 0.000971 -0.007967 10 H -0.000043 -0.000169 -0.000042 11 H 0.001500 -0.000042 -0.000130 12 H 0.000178 -0.000043 0.001500 13 H -0.000027 -0.000001 -0.000049 14 H 0.000015 0.000005 -0.000042 15 H 0.004097 -0.000001 0.000069 16 H 0.005861 0.000170 0.007702 17 H -0.001711 -0.000226 0.000192 18 H -0.037709 -0.007677 0.000284 19 H 0.612050 0.000658 0.005626 20 H 0.000658 0.621894 -0.038498 21 H 0.005626 -0.038498 0.608092 Mulliken atomic charges: 1 1 C -0.259437 2 C -0.259830 3 C -0.257296 4 C -0.259143 5 C -0.259143 6 C -0.257296 7 C -0.259830 8 H 0.123205 9 H 0.123206 10 H 0.123579 11 H 0.132400 12 H 0.129317 13 H 0.131106 14 H 0.135914 15 H 0.130466 16 H 0.130466 17 H 0.135913 18 H 0.131106 19 H 0.129318 20 H 0.123579 21 H 0.132400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013026 2 C -0.003850 3 C 0.003128 4 C 0.007236 5 C 0.007236 6 C 0.003127 7 C -0.003851 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.131525 2 C 0.106834 3 C 0.099052 4 C 0.123400 5 C 0.123399 6 C 0.099052 7 C 0.106835 8 H -0.068223 9 H -0.068221 10 H -0.067326 11 H -0.044622 12 H -0.042292 13 H -0.062150 14 H -0.058952 15 H -0.051483 16 H -0.051483 17 H -0.058953 18 H -0.062150 19 H -0.042292 20 H -0.067326 21 H -0.044623 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004920 2 C -0.005114 3 C -0.005390 4 C 0.012965 5 C 0.012964 6 C -0.005390 7 C -0.005114 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 819.4642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3593 Y= 0.0000 Z= 0.0000 Tot= 0.3593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6509 YY= -46.3505 ZZ= -45.9353 XY= 0.0000 XZ= 0.0000 YZ= 0.0948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3387 YY= -0.0383 ZZ= 0.3770 XY= 0.0000 XZ= 0.0000 YZ= 0.0948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8040 YYY= -0.0001 ZZZ= -0.0001 XYY= 0.5177 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.3383 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.2601 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.2290 YYYY= -466.3295 ZZZZ= -129.1301 XXXY= -0.0002 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.3286 ZZZX= 0.0001 ZZZY= -0.6872 XXYY= -164.7843 XXZZ= -108.6656 YYZZ= -103.7078 XXYZ= 2.6303 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 3.279983847772D+02 E-N=-1.291602487776D+03 KE= 2.724965714816D+02 Exact polarizability: 74.868 0.000 73.568 0.000 0.192 63.017 Approx polarizability: 95.251 0.000 95.002 0.000 0.187 96.211 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011800247 0.000000154 0.000000726 2 6 0.002190377 0.006547164 -0.011374949 3 6 0.000606906 0.005929317 0.012884002 4 6 -0.008271899 0.006840024 -0.009445642 5 6 -0.008271235 -0.006840550 0.009445811 6 6 0.000606885 -0.005928791 -0.012883830 7 6 0.002191049 -0.006547045 0.011373893 8 1 -0.004839624 0.001561833 0.004518377 9 1 -0.004839421 -0.001562247 -0.004518489 10 1 -0.004171929 -0.005106132 0.001028802 11 1 0.001860232 -0.000462757 0.006401821 12 1 -0.000849735 0.000508991 -0.007087306 13 1 0.001157913 -0.006105044 -0.000866903 14 1 0.005535621 -0.002536672 -0.001588446 15 1 0.000881646 -0.001841377 0.006678882 16 1 0.000881363 0.001841481 -0.006679020 17 1 0.005535260 0.002536800 0.001588350 18 1 0.001157588 0.006105107 0.000867118 19 1 -0.000849498 -0.000509116 0.007087250 20 1 -0.004172049 0.005105758 -0.001028679 21 1 0.001860304 0.000463100 -0.006401767 ------------------------------------------------------------------- Cartesian Forces: Max 0.012884002 RMS 0.005540704 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9983847772 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 133 RedAO= T NBF= 133 NBsUse= 133 1.00D-06 NBFU= 133 The nuclear repulsion energy is now 327.9983847772 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -275.182300114 A.U. after 8 cycles Convg = 0.4863D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 70.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17463 -10.17325 -10.17264 -10.17057 -10.16904 Alpha occ. eigenvalues -- -10.16751 -10.16729 -0.81159 -0.74942 -0.74798 Alpha occ. eigenvalues -- -0.63950 -0.63838 -0.55734 -0.54029 -0.46908 Alpha occ. eigenvalues -- -0.44725 -0.44163 -0.42091 -0.39473 -0.39064 Alpha occ. eigenvalues -- -0.36971 -0.36664 -0.32234 -0.31805 -0.31557 Alpha occ. eigenvalues -- -0.30540 -0.29655 -0.29526 Alpha virt. eigenvalues -- 0.08299 0.11126 0.12101 0.13670 0.14188 Alpha virt. eigenvalues -- 0.14604 0.17223 0.17759 0.18331 0.18735 Alpha virt. eigenvalues -- 0.18932 0.19839 0.21332 0.21569 0.23508 Alpha virt. eigenvalues -- 0.23923 0.25696 0.26255 0.29031 0.31177 Alpha virt. eigenvalues -- 0.33762 0.50722 0.52464 0.53247 0.54143 Alpha virt. eigenvalues -- 0.55344 0.57327 0.59886 0.62443 0.63450 Alpha virt. eigenvalues -- 0.65319 0.66735 0.68411 0.72993 0.74980 Alpha virt. eigenvalues -- 0.75102 0.76482 0.78270 0.84779 0.85773 Alpha virt. eigenvalues -- 0.86337 0.87390 0.87744 0.90010 0.91942 Alpha virt. eigenvalues -- 0.93096 0.94370 0.94568 0.96955 0.97727 Alpha virt. eigenvalues -- 0.99267 0.99500 1.01113 1.01666 1.05031 Alpha virt. eigenvalues -- 1.08366 1.16136 1.21232 1.34594 1.42181 Alpha virt. eigenvalues -- 1.50985 1.53274 1.56439 1.59893 1.63952 Alpha virt. eigenvalues -- 1.70974 1.71062 1.73816 1.83464 1.85551 Alpha virt. eigenvalues -- 1.88041 1.89190 1.90192 1.91615 1.96593 Alpha virt. eigenvalues -- 2.00197 2.03038 2.05016 2.08760 2.11992 Alpha virt. eigenvalues -- 2.20585 2.23990 2.25216 2.28114 2.31275 Alpha virt. eigenvalues -- 2.37479 2.37743 2.40152 2.40285 2.46440 Alpha virt. eigenvalues -- 2.47439 2.57129 2.61047 2.65464 2.65781 Alpha virt. eigenvalues -- 2.72131 2.73563 2.76608 4.08841 4.21364 Alpha virt. eigenvalues -- 4.26504 4.45571 4.49294 4.56471 4.62756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992120 0.376653 -0.041333 -0.000318 -0.000103 -0.041053 2 C 0.376653 5.003458 0.374497 -0.038408 -0.001528 0.000748 3 C -0.041333 0.374497 4.997628 0.383987 -0.043712 -0.006850 4 C -0.000318 -0.038408 0.383987 4.981181 0.386813 -0.043629 5 C -0.000103 -0.001528 -0.043712 0.386813 4.985980 0.383226 6 C -0.041053 0.000748 -0.006850 -0.043629 0.383226 5.003620 7 C 0.375661 -0.049124 0.000328 -0.001087 -0.038308 0.373979 8 H 0.372559 -0.036271 0.004880 -0.000149 -0.000164 -0.002719 9 H 0.373522 -0.036318 -0.002578 -0.000156 -0.000144 0.004907 10 H -0.033986 0.372096 -0.033787 0.004251 0.000005 -0.000111 11 H -0.038137 0.376629 -0.045269 -0.008591 -0.000572 0.002092 12 H -0.006279 -0.043290 0.373458 -0.040375 -0.005271 -0.000416 13 H 0.004760 -0.033754 0.371905 -0.033656 0.004786 0.000011 14 H -0.000143 0.005018 -0.035063 0.368115 -0.034929 0.005190 15 H 0.000057 -0.008989 -0.041738 0.374265 -0.039576 -0.005035 16 H 0.000071 -0.000309 -0.004763 -0.038840 0.373166 -0.042889 17 H -0.000147 -0.000189 0.005150 -0.034620 0.365627 -0.036018 18 H 0.004852 -0.000049 0.000008 0.004829 -0.034676 0.365873 19 H -0.006059 -0.000486 -0.000439 -0.004967 -0.039525 0.374003 20 H -0.034321 0.004991 -0.000093 0.000000 0.004349 -0.034876 21 H -0.037167 -0.002552 0.002194 -0.000599 -0.008487 -0.045668 7 8 9 10 11 12 1 C 0.375661 0.372559 0.373522 -0.033986 -0.038137 -0.006279 2 C -0.049124 -0.036271 -0.036318 0.372096 0.376629 -0.043290 3 C 0.000328 0.004880 -0.002578 -0.033787 -0.045269 0.373458 4 C -0.001087 -0.000149 -0.000156 0.004251 -0.008591 -0.040375 5 C -0.038308 -0.000164 -0.000144 0.000005 -0.000572 -0.005271 6 C 0.373979 -0.002719 0.004907 -0.000111 0.002092 -0.000416 7 C 5.009686 -0.037459 -0.036808 0.004997 -0.002660 -0.000609 8 H -0.037459 0.616932 -0.038259 0.000838 -0.007871 0.000089 9 H -0.036808 -0.038259 0.611007 -0.008001 0.005647 0.002474 10 H 0.004997 0.000838 -0.008001 0.600042 -0.037172 0.000591 11 H -0.002660 -0.007871 0.005647 -0.037172 0.609461 0.005634 12 H -0.000609 0.000089 0.002474 0.000591 0.005634 0.611246 13 H -0.000057 -0.000173 -0.000116 -0.007424 0.000258 -0.036852 14 H -0.000184 0.000004 0.000008 -0.000221 0.000202 -0.001668 15 H -0.000300 -0.000013 0.000007 0.000162 0.007690 0.005850 16 H -0.009113 0.000007 -0.000012 -0.000001 0.000065 0.004068 17 H 0.005126 0.000008 0.000003 0.000005 -0.000042 0.000020 18 H -0.034950 -0.000127 -0.000180 -0.000001 -0.000048 -0.000027 19 H -0.042901 0.002479 0.000090 -0.000047 0.001488 0.000173 20 H 0.367057 -0.008197 0.000925 -0.000163 -0.000048 -0.000043 21 H 0.376852 0.005712 -0.007915 -0.000043 -0.000131 0.001450 13 14 15 16 17 18 1 C 0.004760 -0.000143 0.000057 0.000071 -0.000147 0.004852 2 C -0.033754 0.005018 -0.008989 -0.000309 -0.000189 -0.000049 3 C 0.371905 -0.035063 -0.041738 -0.004763 0.005150 0.000008 4 C -0.033656 0.368115 0.374265 -0.038840 -0.034620 0.004829 5 C 0.004786 -0.034929 -0.039576 0.373166 0.365627 -0.034676 6 C 0.000011 0.005190 -0.005035 -0.042889 -0.036018 0.365873 7 C -0.000057 -0.000184 -0.000300 -0.009113 0.005126 -0.034950 8 H -0.000173 0.000004 -0.000013 0.000007 0.000008 -0.000127 9 H -0.000116 0.000008 0.000007 -0.000012 0.000003 -0.000180 10 H -0.007424 -0.000221 0.000162 -0.000001 0.000005 -0.000001 11 H 0.000258 0.000202 0.007690 0.000065 -0.000042 -0.000048 12 H -0.036852 -0.001668 0.005850 0.004068 0.000020 -0.000027 13 H 0.598999 -0.005197 -0.002166 -0.000040 -0.000197 0.000005 14 H -0.005197 0.612082 -0.036928 -0.005138 -0.002215 -0.000202 15 H -0.002166 -0.036928 0.611268 0.005933 -0.005122 -0.000041 16 H -0.000040 -0.005138 0.005933 0.618145 -0.038236 -0.002169 17 H -0.000197 -0.002215 -0.005122 -0.038236 0.624661 -0.005327 18 H 0.000005 -0.000202 -0.000041 -0.002169 -0.005327 0.629516 19 H -0.000026 0.000018 0.004051 0.005895 -0.001725 -0.038753 20 H -0.000001 0.000005 -0.000001 0.000174 -0.000235 -0.007787 21 H -0.000050 -0.000039 0.000064 0.007668 0.000207 0.000328 19 20 21 1 C -0.006059 -0.034321 -0.037167 2 C -0.000486 0.004991 -0.002552 3 C -0.000439 -0.000093 0.002194 4 C -0.004967 0.000000 -0.000599 5 C -0.039525 0.004349 -0.008487 6 C 0.374003 -0.034876 -0.045668 7 C -0.042901 0.367057 0.376852 8 H 0.002479 -0.008197 0.005712 9 H 0.000090 0.000925 -0.007915 10 H -0.000047 -0.000163 -0.000043 11 H 0.001488 -0.000048 -0.000131 12 H 0.000173 -0.000043 0.001450 13 H -0.000026 -0.000001 -0.000050 14 H 0.000018 0.000005 -0.000039 15 H 0.004051 -0.000001 0.000064 16 H 0.005895 0.000174 0.007668 17 H -0.001725 -0.000235 0.000207 18 H -0.038753 -0.007787 0.000328 19 H 0.609457 0.000649 0.005605 20 H 0.000649 0.624684 -0.038880 21 H 0.005605 -0.038880 0.610591 Mulliken atomic charges: 1 1 C -0.261210 2 C -0.262821 3 C -0.258411 4 C -0.258044 5 C -0.256954 6 C -0.254385 7 C -0.260123 8 H 0.127894 9 H 0.131899 10 H 0.137971 11 H 0.131375 12 H 0.129777 13 H 0.138985 14 H 0.131285 15 H 0.130560 16 H 0.126320 17 H 0.123265 18 H 0.118925 19 H 0.131020 20 H 0.121812 21 H 0.130859 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001417 2 C 0.006525 3 C 0.010352 4 C 0.003801 5 C -0.007369 6 C -0.004441 7 C -0.007451 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.128107 2 C 0.103736 3 C 0.097049 4 C 0.124320 5 C 0.127875 6 C 0.101283 7 C 0.107897 8 H -0.063530 9 H -0.060389 10 H -0.054536 11 H -0.045061 12 H -0.041483 13 H -0.055095 14 H -0.063184 15 H -0.051361 16 H -0.055309 17 H -0.070783 18 H -0.072886 19 H -0.041518 20 H -0.068952 21 H -0.046180 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004187 2 C 0.004139 3 C 0.000472 4 C 0.009776 5 C 0.001783 6 C -0.013122 7 C -0.007235 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 819.4662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3533 Z= -0.0010 Tot= 0.3533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6621 YY= -46.3466 ZZ= -45.9306 XY= 0.0025 XZ= -0.0113 YZ= 0.0844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3490 YY= -0.0335 ZZ= 0.3825 XY= 0.0025 XZ= -0.0113 YZ= 0.0844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2030 YYY= -2.5319 ZZZ= 0.0341 XYY= -0.3290 XXY= -0.8874 XXZ= -0.0461 XZZ= -0.0169 YZZ= -0.2606 YYZ= -0.0451 XYZ= -0.3001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.5983 YYYY= -466.2617 ZZZZ= -129.1284 XXXY= 0.0292 XXXZ= -0.0683 YYYX= 0.0483 YYYZ= 0.1591 ZZZX= 0.0458 ZZZY= -0.6189 XXYY= -164.7835 XXZZ= -108.5439 YYZZ= -103.7340 XXYZ= 2.4313 YYXZ= -0.2415 ZZXY= -0.0267 N-N= 3.279983847772D+02 E-N=-1.291602399531D+03 KE= 2.724965192146D+02 Exact polarizability: 74.888 -0.014 73.559 0.007 0.199 63.006 Approx polarizability: 95.273 -0.019 94.993 0.004 0.187 96.196 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011559781 -0.000219300 -0.000024312 2 6 0.002025764 0.006353130 -0.011354339 3 6 0.000428878 0.005763581 0.012851540 4 6 -0.008491789 0.006586628 -0.009455525 5 6 -0.008474022 -0.007033541 0.009540469 6 6 0.000424435 -0.006134102 -0.012918946 7 6 0.002012588 -0.006758767 0.011388455 8 1 -0.004740311 0.001500806 0.004307018 9 1 -0.004633990 -0.001398121 -0.004244829 10 1 -0.003817146 -0.004662140 0.001038744 11 1 0.001796546 -0.000563231 0.006474646 12 1 -0.000796568 0.000430135 -0.007081963 13 1 0.001154499 -0.005796770 -0.000887625 14 1 0.005714608 -0.002567859 -0.001655759 15 1 0.000871865 -0.001767445 0.006668251 16 1 0.000781976 0.001841306 -0.006863971 17 1 0.005956409 0.002758627 0.001833411 18 1 0.001283841 0.006590889 0.000872556 19 1 -0.000834464 -0.000609943 0.006996678 20 1 -0.004162608 0.005197953 -0.001001477 21 1 0.001939707 0.000488163 -0.006483023 ------------------------------------------------------------------- Cartesian Forces: Max 0.012918946 RMS 0.005544041 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9983847772 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 133 RedAO= T NBF= 133 NBsUse= 133 1.00D-06 NBFU= 133 The nuclear repulsion energy is now 327.9983847772 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -275.182300116 A.U. after 8 cycles Convg = 0.4863D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 70.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17463 -10.17325 -10.17264 -10.17057 -10.16904 Alpha occ. eigenvalues -- -10.16751 -10.16729 -0.81159 -0.74942 -0.74798 Alpha occ. eigenvalues -- -0.63950 -0.63838 -0.55734 -0.54029 -0.46908 Alpha occ. eigenvalues -- -0.44724 -0.44163 -0.42091 -0.39473 -0.39064 Alpha occ. eigenvalues -- -0.36971 -0.36664 -0.32234 -0.31805 -0.31557 Alpha occ. eigenvalues -- -0.30540 -0.29655 -0.29526 Alpha virt. eigenvalues -- 0.08299 0.11126 0.12101 0.13670 0.14188 Alpha virt. eigenvalues -- 0.14604 0.17223 0.17758 0.18331 0.18735 Alpha virt. eigenvalues -- 0.18932 0.19839 0.21332 0.21569 0.23508 Alpha virt. eigenvalues -- 0.23923 0.25696 0.26255 0.29031 0.31177 Alpha virt. eigenvalues -- 0.33762 0.50722 0.52464 0.53247 0.54143 Alpha virt. eigenvalues -- 0.55344 0.57327 0.59886 0.62443 0.63450 Alpha virt. eigenvalues -- 0.65319 0.66735 0.68411 0.72993 0.74980 Alpha virt. eigenvalues -- 0.75102 0.76482 0.78270 0.84779 0.85773 Alpha virt. eigenvalues -- 0.86337 0.87390 0.87744 0.90010 0.91942 Alpha virt. eigenvalues -- 0.93096 0.94370 0.94568 0.96955 0.97727 Alpha virt. eigenvalues -- 0.99267 0.99500 1.01113 1.01666 1.05031 Alpha virt. eigenvalues -- 1.08366 1.16136 1.21232 1.34594 1.42181 Alpha virt. eigenvalues -- 1.50985 1.53274 1.56439 1.59893 1.63952 Alpha virt. eigenvalues -- 1.70974 1.71061 1.73816 1.83464 1.85551 Alpha virt. eigenvalues -- 1.88041 1.89191 1.90192 1.91615 1.96593 Alpha virt. eigenvalues -- 2.00197 2.03038 2.05016 2.08760 2.11992 Alpha virt. eigenvalues -- 2.20585 2.23990 2.25216 2.28114 2.31275 Alpha virt. eigenvalues -- 2.37480 2.37743 2.40152 2.40285 2.46440 Alpha virt. eigenvalues -- 2.47439 2.57129 2.61047 2.65464 2.65781 Alpha virt. eigenvalues -- 2.72132 2.73563 2.76608 4.08841 4.21364 Alpha virt. eigenvalues -- 4.26504 4.45571 4.49294 4.56471 4.62756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.992120 0.375664 -0.041053 -0.000103 -0.000318 -0.041333 2 C 0.375664 5.009684 0.373977 -0.038308 -0.001088 0.000327 3 C -0.041053 0.373977 5.003622 0.383227 -0.043629 -0.006850 4 C -0.000103 -0.038308 0.383227 4.985978 0.386813 -0.043712 5 C -0.000318 -0.001088 -0.043629 0.386813 4.981182 0.383987 6 C -0.041333 0.000327 -0.006850 -0.043712 0.383987 4.997627 7 C 0.376649 -0.049124 0.000748 -0.001528 -0.038409 0.374499 8 H 0.373521 -0.036808 0.004907 -0.000144 -0.000156 -0.002577 9 H 0.372560 -0.037459 -0.002720 -0.000164 -0.000149 0.004880 10 H -0.034321 0.367056 -0.034876 0.004349 0.000000 -0.000093 11 H -0.037167 0.376852 -0.045668 -0.008487 -0.000599 0.002194 12 H -0.006059 -0.042901 0.374004 -0.039525 -0.004967 -0.000439 13 H 0.004852 -0.034950 0.365873 -0.034675 0.004829 0.000008 14 H -0.000147 0.005126 -0.036018 0.365627 -0.034620 0.005150 15 H 0.000071 -0.009113 -0.042889 0.373167 -0.038840 -0.004763 16 H 0.000057 -0.000300 -0.005035 -0.039576 0.374265 -0.041738 17 H -0.000143 -0.000184 0.005190 -0.034929 0.368115 -0.035063 18 H 0.004760 -0.000057 0.000011 0.004786 -0.033657 0.371905 19 H -0.006279 -0.000609 -0.000416 -0.005271 -0.040375 0.373458 20 H -0.033986 0.004997 -0.000111 0.000005 0.004251 -0.033787 21 H -0.038137 -0.002660 0.002092 -0.000572 -0.008592 -0.045269 7 8 9 10 11 12 1 C 0.376649 0.373521 0.372560 -0.034321 -0.037167 -0.006059 2 C -0.049124 -0.036808 -0.037459 0.367056 0.376852 -0.042901 3 C 0.000748 0.004907 -0.002720 -0.034876 -0.045668 0.374004 4 C -0.001528 -0.000144 -0.000164 0.004349 -0.008487 -0.039525 5 C -0.038409 -0.000156 -0.000149 0.000000 -0.000599 -0.004967 6 C 0.374499 -0.002577 0.004880 -0.000093 0.002194 -0.000439 7 C 5.003460 -0.036318 -0.036271 0.004991 -0.002553 -0.000486 8 H -0.036318 0.611008 -0.038259 0.000924 -0.007914 0.000090 9 H -0.036271 -0.038259 0.616933 -0.008196 0.005712 0.002479 10 H 0.004991 0.000924 -0.008196 0.624685 -0.038880 0.000649 11 H -0.002553 -0.007914 0.005712 -0.038880 0.610590 0.005605 12 H -0.000486 0.000090 0.002479 0.000649 0.005605 0.609458 13 H -0.000049 -0.000180 -0.000126 -0.007787 0.000329 -0.038753 14 H -0.000189 0.000003 0.000008 -0.000235 0.000207 -0.001725 15 H -0.000309 -0.000012 0.000007 0.000174 0.007668 0.005895 16 H -0.008989 0.000007 -0.000013 -0.000001 0.000064 0.004051 17 H 0.005018 0.000008 0.000004 0.000005 -0.000039 0.000018 18 H -0.033754 -0.000116 -0.000173 -0.000001 -0.000050 -0.000026 19 H -0.043290 0.002473 0.000089 -0.000043 0.001450 0.000173 20 H 0.372096 -0.008002 0.000839 -0.000163 -0.000043 -0.000047 21 H 0.376629 0.005647 -0.007872 -0.000048 -0.000131 0.001487 13 14 15 16 17 18 1 C 0.004852 -0.000147 0.000071 0.000057 -0.000143 0.004760 2 C -0.034950 0.005126 -0.009113 -0.000300 -0.000184 -0.000057 3 C 0.365873 -0.036018 -0.042889 -0.005035 0.005190 0.000011 4 C -0.034675 0.365627 0.373167 -0.039576 -0.034929 0.004786 5 C 0.004829 -0.034620 -0.038840 0.374265 0.368115 -0.033657 6 C 0.000008 0.005150 -0.004763 -0.041738 -0.035063 0.371905 7 C -0.000049 -0.000189 -0.000309 -0.008989 0.005018 -0.033754 8 H -0.000180 0.000003 -0.000012 0.000007 0.000008 -0.000116 9 H -0.000126 0.000008 0.000007 -0.000013 0.000004 -0.000173 10 H -0.007787 -0.000235 0.000174 -0.000001 0.000005 -0.000001 11 H 0.000329 0.000207 0.007668 0.000064 -0.000039 -0.000050 12 H -0.038753 -0.001725 0.005895 0.004051 0.000018 -0.000026 13 H 0.629516 -0.005327 -0.002169 -0.000041 -0.000202 0.000005 14 H -0.005327 0.624660 -0.038236 -0.005122 -0.002215 -0.000197 15 H -0.002169 -0.038236 0.618145 0.005933 -0.005138 -0.000040 16 H -0.000041 -0.005122 0.005933 0.611268 -0.036928 -0.002166 17 H -0.000202 -0.002215 -0.005138 -0.036928 0.612081 -0.005198 18 H 0.000005 -0.000197 -0.000040 -0.002166 -0.005198 0.598999 19 H -0.000027 0.000020 0.004068 0.005850 -0.001667 -0.036852 20 H -0.000001 0.000005 -0.000001 0.000162 -0.000221 -0.007424 21 H -0.000048 -0.000042 0.000065 0.007690 0.000202 0.000257 19 20 21 1 C -0.006279 -0.033986 -0.038137 2 C -0.000609 0.004997 -0.002660 3 C -0.000416 -0.000111 0.002092 4 C -0.005271 0.000005 -0.000572 5 C -0.040375 0.004251 -0.008592 6 C 0.373458 -0.033787 -0.045269 7 C -0.043290 0.372096 0.376629 8 H 0.002473 -0.008002 0.005647 9 H 0.000089 0.000839 -0.007872 10 H -0.000043 -0.000163 -0.000048 11 H 0.001450 -0.000043 -0.000131 12 H 0.000173 -0.000047 0.001487 13 H -0.000027 -0.000001 -0.000048 14 H 0.000020 0.000005 -0.000042 15 H 0.004068 -0.000001 0.000065 16 H 0.005850 0.000162 0.007690 17 H -0.001667 -0.000221 0.000202 18 H -0.036852 -0.007424 0.000257 19 H 0.611246 0.000591 0.005634 20 H 0.000591 0.600042 -0.037172 21 H 0.005634 -0.037172 0.609461 Mulliken atomic charges: 1 1 C -0.261210 2 C -0.260122 3 C -0.254385 4 C -0.256955 5 C -0.258044 6 C -0.258412 7 C -0.262822 8 H 0.131898 9 H 0.127894 10 H 0.121811 11 H 0.130860 12 H 0.131019 13 H 0.118925 14 H 0.123266 15 H 0.126320 16 H 0.130560 17 H 0.131286 18 H 0.138985 19 H 0.129777 20 H 0.137971 21 H 0.131375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001418 2 C -0.007451 3 C -0.004440 4 C -0.007369 5 C 0.003802 6 C 0.010351 7 C 0.006525 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.128107 2 C 0.107896 3 C 0.101283 4 C 0.127875 5 C 0.124319 6 C 0.097049 7 C 0.103737 8 H -0.060391 9 H -0.063530 10 H -0.068953 11 H -0.046179 12 H -0.041519 13 H -0.072886 14 H -0.070783 15 H -0.055309 16 H -0.051360 17 H -0.063183 18 H -0.055095 19 H -0.041482 20 H -0.054536 21 H -0.045062 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004187 2 C -0.007235 3 C -0.013122 4 C 0.001784 5 C 0.009776 6 C 0.000473 7 C 0.004139 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 819.4662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3533 Z= 0.0010 Tot= 0.3533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6621 YY= -46.3466 ZZ= -45.9306 XY= -0.0025 XZ= 0.0112 YZ= 0.0844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3490 YY= -0.0335 ZZ= 0.3825 XY= -0.0025 XZ= 0.0112 YZ= 0.0844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2030 YYY= 2.5318 ZZZ= -0.0343 XYY= -0.3290 XXY= 0.8875 XXZ= 0.0463 XZZ= -0.0169 YZZ= 0.2606 YYZ= 0.0452 XYZ= -0.3001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.5982 YYYY= -466.2617 ZZZZ= -129.1284 XXXY= -0.0296 XXXZ= 0.0674 YYYX= -0.0483 YYYZ= 0.1592 ZZZX= -0.0456 ZZZY= -0.6189 XXYY= -164.7835 XXZZ= -108.5439 YYZZ= -103.7340 XXYZ= 2.4313 YYXZ= 0.2415 ZZXY= 0.0268 N-N= 3.279983847772D+02 E-N=-1.291602399590D+03 KE= 2.724965192035D+02 Exact polarizability: 74.888 0.014 73.559 -0.007 0.199 63.006 Approx polarizability: 95.273 0.019 94.993 -0.004 0.187 96.196 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011559794 0.000219599 0.000025775 2 6 0.002011910 0.006758877 -0.011389504 3 6 0.000424457 0.006134638 0.012919119 4 6 -0.008474684 0.007033014 -0.009540299 5 6 -0.008491124 -0.006587156 0.009455690 6 6 0.000428848 -0.005763058 -0.012851368 7 6 0.002026442 -0.006353002 0.011353281 8 1 -0.004634159 0.001397724 0.004244732 9 1 -0.004740158 -0.001501223 -0.004307160 10 1 -0.004162501 -0.005198351 0.001001604 11 1 0.001939637 -0.000487803 0.006483058 12 1 -0.000834705 0.000609816 -0.006996738 13 1 0.001284186 -0.006590836 -0.000872337 14 1 0.005956766 -0.002758471 -0.001833512 15 1 0.000782264 -0.001841212 0.006863842 16 1 0.000871590 0.001767548 -0.006668373 17 1 0.005714227 0.002567986 0.001655645 18 1 0.001154182 0.005796810 0.000887835 19 1 -0.000796333 -0.000430253 0.007081921 20 1 -0.003817238 0.004661783 -0.001038649 21 1 0.001796597 0.000563570 -0.006474562 ------------------------------------------------------------------- Cartesian Forces: Max 0.012919119 RMS 0.005544042 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9983847772 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 133 RedAO= T NBF= 133 NBsUse= 133 1.00D-06 NBFU= 133 The nuclear repulsion energy is now 327.9983847772 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -275.182281287 A.U. after 8 cycles Convg = 0.3992D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 70.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17186 -10.17118 -10.17112 -10.17056 -10.17056 Alpha occ. eigenvalues -- -10.17020 -10.16944 -0.81148 -0.74943 -0.74801 Alpha occ. eigenvalues -- -0.63955 -0.63829 -0.55719 -0.54050 -0.46894 Alpha occ. eigenvalues -- -0.44710 -0.44157 -0.42101 -0.39486 -0.39056 Alpha occ. eigenvalues -- -0.36976 -0.36652 -0.32200 -0.31821 -0.31545 Alpha occ. eigenvalues -- -0.30555 -0.29673 -0.29550 Alpha virt. eigenvalues -- 0.08322 0.11130 0.12111 0.13864 0.14020 Alpha virt. eigenvalues -- 0.14587 0.17255 0.17789 0.18344 0.18719 Alpha virt. eigenvalues -- 0.18902 0.19833 0.21390 0.21490 0.23518 Alpha virt. eigenvalues -- 0.23887 0.25696 0.26243 0.29056 0.31151 Alpha virt. eigenvalues -- 0.33760 0.50721 0.52468 0.53272 0.54156 Alpha virt. eigenvalues -- 0.55328 0.57316 0.59886 0.62441 0.63461 Alpha virt. eigenvalues -- 0.65323 0.66722 0.68410 0.73002 0.74986 Alpha virt. eigenvalues -- 0.75105 0.76459 0.78265 0.84784 0.85777 Alpha virt. eigenvalues -- 0.86361 0.87404 0.87737 0.90002 0.91928 Alpha virt. eigenvalues -- 0.93095 0.94346 0.94602 0.96970 0.97783 Alpha virt. eigenvalues -- 0.99207 0.99490 1.01090 1.01665 1.05028 Alpha virt. eigenvalues -- 1.08361 1.16134 1.21232 1.34594 1.42183 Alpha virt. eigenvalues -- 1.50988 1.53275 1.56441 1.59891 1.63952 Alpha virt. eigenvalues -- 1.70986 1.71050 1.73816 1.83463 1.85550 Alpha virt. eigenvalues -- 1.88044 1.89191 1.90198 1.91615 1.96587 Alpha virt. eigenvalues -- 2.00197 2.03037 2.05023 2.08753 2.11992 Alpha virt. eigenvalues -- 2.20585 2.23994 2.25213 2.28114 2.31274 Alpha virt. eigenvalues -- 2.37599 2.37632 2.40185 2.40243 2.46463 Alpha virt. eigenvalues -- 2.47413 2.57137 2.61045 2.65460 2.65783 Alpha virt. eigenvalues -- 2.72140 2.73556 2.76599 4.08846 4.21365 Alpha virt. eigenvalues -- 4.26500 4.45575 4.49297 4.56468 4.62750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991978 0.375857 -0.041124 -0.000245 -0.000176 -0.041255 2 C 0.375857 5.009451 0.374249 -0.038247 -0.001351 0.000372 3 C -0.041124 0.374249 4.997126 0.383650 -0.043524 -0.006848 4 C -0.000245 -0.038247 0.383650 4.984917 0.386972 -0.043810 5 C -0.000176 -0.001351 -0.043524 0.386972 4.981948 0.383640 6 C -0.041255 0.000372 -0.006848 -0.043810 0.383640 5.003996 7 C 0.376675 -0.049119 0.000691 -0.001265 -0.038461 0.374179 8 H 0.370886 -0.037146 0.004937 -0.000148 -0.000158 -0.002698 9 H 0.375102 -0.036528 -0.002598 -0.000162 -0.000146 0.004849 10 H -0.033997 0.369747 -0.033971 0.004326 0.000000 -0.000098 11 H -0.038087 0.374067 -0.045699 -0.008906 -0.000576 0.002134 12 H -0.005962 -0.042828 0.376351 -0.039545 -0.004966 -0.000445 13 H 0.004785 -0.034673 0.369016 -0.034400 0.004790 0.000014 14 H -0.000144 0.005064 -0.035066 0.368147 -0.034436 0.005157 15 H 0.000069 -0.009372 -0.042717 0.371019 -0.039752 -0.005045 16 H 0.000059 -0.000306 -0.004758 -0.038671 0.376245 -0.041899 17 H -0.000146 -0.000184 0.005183 -0.035128 0.365636 -0.036016 18 H 0.004828 -0.000051 0.000005 0.004826 -0.033942 0.369075 19 H -0.006383 -0.000578 -0.000408 -0.005280 -0.040351 0.370900 20 H -0.034326 0.005037 -0.000107 0.000005 0.004274 -0.034693 21 H -0.037218 -0.002582 0.002149 -0.000595 -0.008183 -0.045222 7 8 9 10 11 12 1 C 0.376675 0.370886 0.375102 -0.033997 -0.038087 -0.005962 2 C -0.049119 -0.037146 -0.036528 0.369747 0.374067 -0.042828 3 C 0.000691 0.004937 -0.002598 -0.033971 -0.045699 0.376351 4 C -0.001265 -0.000148 -0.000162 0.004326 -0.008906 -0.039545 5 C -0.038461 -0.000158 -0.000146 0.000000 -0.000576 -0.004966 6 C 0.374179 -0.002698 0.004849 -0.000098 0.002134 -0.000445 7 C 5.003496 -0.037248 -0.035941 0.004952 -0.002630 -0.000520 8 H -0.037248 0.623902 -0.038254 0.000928 -0.008059 0.000092 9 H -0.035941 -0.038254 0.604170 -0.008052 0.005700 0.002386 10 H 0.004952 0.000928 -0.008052 0.612476 -0.038959 0.000560 11 H -0.002630 -0.008059 0.005700 -0.038959 0.622589 0.005618 12 H -0.000520 0.000092 0.002386 0.000560 0.005618 0.597853 13 H -0.000055 -0.000179 -0.000115 -0.007610 0.000357 -0.036814 14 H -0.000188 0.000003 0.000007 -0.000226 0.000200 -0.001724 15 H -0.000302 -0.000013 0.000007 0.000165 0.007927 0.005866 16 H -0.008736 0.000007 -0.000012 -0.000001 0.000065 0.003929 17 H 0.005078 0.000008 0.000003 0.000005 -0.000042 0.000022 18 H -0.034033 -0.000127 -0.000174 -0.000001 -0.000048 -0.000026 19 H -0.043348 0.002569 0.000086 -0.000047 0.001490 0.000173 20 H 0.369620 -0.008146 0.000833 -0.000163 -0.000048 -0.000044 21 H 0.379221 0.005657 -0.007728 -0.000043 -0.000131 0.001444 13 14 15 16 17 18 1 C 0.004785 -0.000144 0.000069 0.000059 -0.000146 0.004828 2 C -0.034673 0.005064 -0.009372 -0.000306 -0.000184 -0.000051 3 C 0.369016 -0.035066 -0.042717 -0.004758 0.005183 0.000005 4 C -0.034400 0.368147 0.371019 -0.038671 -0.035128 0.004826 5 C 0.004790 -0.034436 -0.039752 0.376245 0.365636 -0.033942 6 C 0.000014 0.005157 -0.005045 -0.041899 -0.036016 0.369075 7 C -0.000055 -0.000188 -0.000302 -0.008736 0.005078 -0.034033 8 H -0.000179 0.000003 -0.000013 0.000007 0.000008 -0.000127 9 H -0.000115 0.000007 0.000007 -0.000012 0.000003 -0.000174 10 H -0.007610 -0.000226 0.000165 -0.000001 0.000005 -0.000001 11 H 0.000357 0.000200 0.007927 0.000065 -0.000042 -0.000048 12 H -0.036814 -0.001724 0.005866 0.003929 0.000022 -0.000026 13 H 0.613573 -0.005247 -0.002139 -0.000036 -0.000201 0.000005 14 H -0.005247 0.613021 -0.038135 -0.005091 -0.002215 -0.000198 15 H -0.002139 -0.038135 0.627275 0.005932 -0.005168 -0.000045 16 H -0.000036 -0.005091 0.005932 0.602359 -0.037019 -0.002196 17 H -0.000201 -0.002215 -0.005168 -0.037019 0.623676 -0.005277 18 H 0.000005 -0.000198 -0.000045 -0.002196 -0.005277 0.614526 19 H -0.000027 0.000016 0.004192 0.005877 -0.001665 -0.038792 20 H -0.000001 0.000005 -0.000001 0.000170 -0.000230 -0.007599 21 H -0.000049 -0.000039 0.000064 0.007438 0.000209 0.000229 19 20 21 1 C -0.006383 -0.034326 -0.037218 2 C -0.000578 0.005037 -0.002582 3 C -0.000408 -0.000107 0.002149 4 C -0.005280 0.000005 -0.000595 5 C -0.040351 0.004274 -0.008183 6 C 0.370900 -0.034693 -0.045222 7 C -0.043348 0.369620 0.379221 8 H 0.002569 -0.008146 0.005657 9 H 0.000086 0.000833 -0.007728 10 H -0.000047 -0.000163 -0.000043 11 H 0.001490 -0.000048 -0.000131 12 H 0.000173 -0.000044 0.001444 13 H -0.000027 -0.000001 -0.000049 14 H 0.000016 0.000005 -0.000039 15 H 0.004192 -0.000001 0.000064 16 H 0.005877 0.000170 0.007438 17 H -0.001665 -0.000230 0.000209 18 H -0.038792 -0.007599 0.000229 19 H 0.623130 0.000681 0.005621 20 H 0.000681 0.611976 -0.037092 21 H 0.005621 -0.037092 0.597722 Mulliken atomic charges: 1 1 C -0.261174 2 C -0.260879 3 C -0.256538 4 C -0.257462 5 C -0.257484 6 C -0.256286 7 C -0.262065 8 H 0.123186 9 H 0.136566 10 H 0.130007 11 H 0.123038 12 H 0.138580 13 H 0.129007 14 H 0.131087 15 H 0.120174 16 H 0.136643 17 H 0.123470 18 H 0.129014 19 H 0.122142 20 H 0.129846 21 H 0.139128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001423 2 C -0.007834 3 C 0.011050 4 C -0.006201 5 C 0.002629 6 C -0.005130 7 C 0.006910 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.128150 2 C 0.107832 3 C 0.096787 4 C 0.127637 5 C 0.124610 6 C 0.101475 7 C 0.103788 8 H -0.067045 9 H -0.056912 10 H -0.062256 11 H -0.051612 12 H -0.035200 13 H -0.063346 14 H -0.064254 15 H -0.059570 16 H -0.047153 17 H -0.069703 18 H -0.064522 19 H -0.047859 20 H -0.061165 21 H -0.039682 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004193 2 C -0.006036 3 C -0.001759 4 C 0.003813 5 C 0.007754 6 C -0.010906 7 C 0.002941 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 819.4650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0010 Z= -0.3026 Tot= 0.3026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6619 YY= -46.3432 ZZ= -45.9327 XY= -0.0134 XZ= 0.0025 YZ= 0.0847 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3493 YY= -0.0306 ZZ= 0.3800 XY= -0.0134 XZ= 0.0025 YZ= 0.0847 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2034 YYY= -0.0398 ZZZ= -0.9866 XYY= -0.3295 XXY= -0.0609 XXZ= -0.7168 XZZ= -0.0169 YZZ= 0.0459 YYZ= -0.5451 XYZ= -0.2993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.5995 YYYY= -466.2151 ZZZZ= -129.1419 XXXY= -0.1210 XXXZ= 0.1595 YYYX= -0.1593 YYYZ= 0.1617 ZZZX= 0.0002 ZZZY= -0.6179 XXYY= -164.7758 XXZZ= -108.5475 YYZZ= -103.7353 XXYZ= 2.4317 YYXZ= -0.0681 ZZXY= -0.0009 N-N= 3.279983847772D+02 E-N=-1.291602395660D+03 KE= 2.724964872281D+02 Exact polarizability: 74.887 0.007 73.552 -0.010 0.199 63.008 Approx polarizability: 95.271 0.012 94.980 -0.014 0.187 96.201 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011570691 -0.000040134 -0.000275387 2 6 0.001968242 0.006530419 -0.011600053 3 6 0.000418606 0.005947080 0.012694441 4 6 -0.008479434 0.006836254 -0.009784376 5 6 -0.008489437 -0.006796257 0.009232980 6 6 0.000446040 -0.005926149 -0.013096784 7 6 0.002050764 -0.006575847 0.011162016 8 1 -0.004854926 0.001503819 0.004438263 9 1 -0.004525397 -0.001392824 -0.004124376 10 1 -0.004001637 -0.004952096 0.000924004 11 1 0.001992935 -0.000466946 0.006775423 12 1 -0.000763592 0.000404034 -0.006757843 13 1 0.001201822 -0.006141158 -0.000976217 14 1 0.005708375 -0.002600241 -0.001772199 15 1 0.000823900 -0.001851827 0.007094138 16 1 0.000832741 0.001757748 -0.006457593 17 1 0.005960515 0.002720649 0.001717471 18 1 0.001231970 0.006211015 0.000784931 19 1 -0.000869992 -0.000638292 0.007343552 20 1 -0.003968824 0.004885392 -0.001118505 21 1 0.001746639 0.000585360 -0.006203887 ------------------------------------------------------------------- Cartesian Forces: Max 0.013096784 RMS 0.005546773 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9983847772 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 133 RedAO= T NBF= 133 NBsUse= 133 1.00D-06 NBFU= 133 The nuclear repulsion energy is now 327.9983847772 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 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(RB+HF-LYP) = -275.182281288 A.U. after 8 cycles Convg = 0.3992D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 70.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17186 -10.17118 -10.17112 -10.17056 -10.17056 Alpha occ. eigenvalues -- -10.17020 -10.16944 -0.81148 -0.74943 -0.74801 Alpha occ. eigenvalues -- -0.63955 -0.63829 -0.55719 -0.54050 -0.46894 Alpha occ. eigenvalues -- -0.44710 -0.44157 -0.42101 -0.39486 -0.39056 Alpha occ. eigenvalues -- -0.36976 -0.36652 -0.32200 -0.31821 -0.31545 Alpha occ. eigenvalues -- -0.30555 -0.29673 -0.29550 Alpha virt. eigenvalues -- 0.08322 0.11130 0.12111 0.13864 0.14020 Alpha virt. eigenvalues -- 0.14587 0.17255 0.17789 0.18344 0.18719 Alpha virt. eigenvalues -- 0.18902 0.19833 0.21390 0.21490 0.23518 Alpha virt. eigenvalues -- 0.23887 0.25696 0.26243 0.29056 0.31151 Alpha virt. eigenvalues -- 0.33760 0.50721 0.52468 0.53272 0.54156 Alpha virt. eigenvalues -- 0.55328 0.57316 0.59886 0.62441 0.63461 Alpha virt. eigenvalues -- 0.65322 0.66722 0.68410 0.73002 0.74986 Alpha virt. eigenvalues -- 0.75105 0.76459 0.78265 0.84784 0.85777 Alpha virt. eigenvalues -- 0.86361 0.87404 0.87737 0.90002 0.91928 Alpha virt. eigenvalues -- 0.93095 0.94346 0.94602 0.96970 0.97782 Alpha virt. eigenvalues -- 0.99207 0.99490 1.01090 1.01665 1.05028 Alpha virt. eigenvalues -- 1.08361 1.16134 1.21232 1.34594 1.42183 Alpha virt. eigenvalues -- 1.50988 1.53275 1.56441 1.59891 1.63952 Alpha virt. eigenvalues -- 1.70985 1.71050 1.73816 1.83463 1.85550 Alpha virt. eigenvalues -- 1.88044 1.89191 1.90198 1.91615 1.96587 Alpha virt. eigenvalues -- 2.00197 2.03037 2.05023 2.08753 2.11992 Alpha virt. eigenvalues -- 2.20585 2.23994 2.25213 2.28114 2.31274 Alpha virt. eigenvalues -- 2.37599 2.37632 2.40184 2.40243 2.46463 Alpha virt. eigenvalues -- 2.47413 2.57137 2.61045 2.65460 2.65783 Alpha virt. eigenvalues -- 2.72140 2.73556 2.76599 4.08846 4.21365 Alpha virt. eigenvalues -- 4.26500 4.45575 4.49297 4.56468 4.62750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991978 0.376679 -0.041255 -0.000176 -0.000245 -0.041124 2 C 0.376679 5.003494 0.374177 -0.038461 -0.001265 0.000690 3 C -0.041255 0.374177 5.003997 0.383640 -0.043810 -0.006848 4 C -0.000176 -0.038461 0.383640 4.981946 0.386972 -0.043524 5 C -0.000245 -0.001265 -0.043810 0.386972 4.984919 0.383650 6 C -0.041124 0.000690 -0.006848 -0.043524 0.383650 4.997124 7 C 0.375853 -0.049119 0.000372 -0.001350 -0.038247 0.374251 8 H 0.375102 -0.035941 0.004849 -0.000146 -0.000162 -0.002597 9 H 0.370886 -0.037248 -0.002699 -0.000158 -0.000148 0.004937 10 H -0.034326 0.369620 -0.034693 0.004274 0.000005 -0.000107 11 H -0.037219 0.379221 -0.045223 -0.008183 -0.000595 0.002149 12 H -0.006383 -0.043348 0.370901 -0.040351 -0.005280 -0.000408 13 H 0.004828 -0.034032 0.369075 -0.033941 0.004826 0.000005 14 H -0.000146 0.005078 -0.036016 0.365636 -0.035129 0.005183 15 H 0.000059 -0.008736 -0.041898 0.376246 -0.038671 -0.004758 16 H 0.000069 -0.000303 -0.005045 -0.039752 0.371018 -0.042717 17 H -0.000144 -0.000188 0.005157 -0.034436 0.368147 -0.035066 18 H 0.004785 -0.000055 0.000014 0.004790 -0.034400 0.369016 19 H -0.005962 -0.000520 -0.000445 -0.004966 -0.039546 0.376350 20 H -0.033997 0.004952 -0.000098 0.000000 0.004326 -0.033972 21 H -0.038087 -0.002629 0.002134 -0.000576 -0.008907 -0.045698 7 8 9 10 11 12 1 C 0.375853 0.375102 0.370886 -0.034326 -0.037219 -0.006383 2 C -0.049119 -0.035941 -0.037248 0.369620 0.379221 -0.043348 3 C 0.000372 0.004849 -0.002699 -0.034693 -0.045223 0.370901 4 C -0.001350 -0.000146 -0.000158 0.004274 -0.008183 -0.040351 5 C -0.038247 -0.000162 -0.000148 0.000005 -0.000595 -0.005280 6 C 0.374251 -0.002597 0.004937 -0.000107 0.002149 -0.000408 7 C 5.009453 -0.036528 -0.037146 0.005038 -0.002583 -0.000578 8 H -0.036528 0.604171 -0.038254 0.000833 -0.007727 0.000086 9 H -0.037146 -0.038254 0.623903 -0.008145 0.005657 0.002570 10 H 0.005038 0.000833 -0.008145 0.611976 -0.037092 0.000681 11 H -0.002583 -0.007727 0.005657 -0.037092 0.597722 0.005621 12 H -0.000578 0.000086 0.002570 0.000681 0.005621 0.623130 13 H -0.000051 -0.000174 -0.000127 -0.007600 0.000229 -0.038792 14 H -0.000184 0.000003 0.000008 -0.000230 0.000209 -0.001665 15 H -0.000306 -0.000012 0.000007 0.000170 0.007438 0.005877 16 H -0.009372 0.000007 -0.000013 -0.000001 0.000064 0.004192 17 H 0.005064 0.000007 0.000003 0.000005 -0.000039 0.000016 18 H -0.034674 -0.000115 -0.000179 -0.000001 -0.000049 -0.000027 19 H -0.042827 0.002386 0.000092 -0.000044 0.001444 0.000173 20 H 0.369747 -0.008053 0.000929 -0.000163 -0.000043 -0.000047 21 H 0.374067 0.005700 -0.008060 -0.000048 -0.000131 0.001490 13 14 15 16 17 18 1 C 0.004828 -0.000146 0.000059 0.000069 -0.000144 0.004785 2 C -0.034032 0.005078 -0.008736 -0.000303 -0.000188 -0.000055 3 C 0.369075 -0.036016 -0.041898 -0.005045 0.005157 0.000014 4 C -0.033941 0.365636 0.376246 -0.039752 -0.034436 0.004790 5 C 0.004826 -0.035129 -0.038671 0.371018 0.368147 -0.034400 6 C 0.000005 0.005183 -0.004758 -0.042717 -0.035066 0.369016 7 C -0.000051 -0.000184 -0.000306 -0.009372 0.005064 -0.034674 8 H -0.000174 0.000003 -0.000012 0.000007 0.000007 -0.000115 9 H -0.000127 0.000008 0.000007 -0.000013 0.000003 -0.000179 10 H -0.007600 -0.000230 0.000170 -0.000001 0.000005 -0.000001 11 H 0.000229 0.000209 0.007438 0.000064 -0.000039 -0.000049 12 H -0.038792 -0.001665 0.005877 0.004192 0.000016 -0.000027 13 H 0.614525 -0.005277 -0.002197 -0.000045 -0.000198 0.000005 14 H -0.005277 0.623677 -0.037019 -0.005168 -0.002215 -0.000201 15 H -0.002197 -0.037019 0.602359 0.005932 -0.005091 -0.000036 16 H -0.000045 -0.005168 0.005932 0.627275 -0.038135 -0.002139 17 H -0.000198 -0.002215 -0.005091 -0.038135 0.613021 -0.005248 18 H 0.000005 -0.000201 -0.000036 -0.002139 -0.005248 0.613573 19 H -0.000026 0.000022 0.003929 0.005866 -0.001724 -0.036814 20 H -0.000001 0.000005 -0.000001 0.000165 -0.000226 -0.007609 21 H -0.000048 -0.000042 0.000065 0.007927 0.000200 0.000357 19 20 21 1 C -0.005962 -0.033997 -0.038087 2 C -0.000520 0.004952 -0.002629 3 C -0.000445 -0.000098 0.002134 4 C -0.004966 0.000000 -0.000576 5 C -0.039546 0.004326 -0.008907 6 C 0.376350 -0.033972 -0.045698 7 C -0.042827 0.369747 0.374067 8 H 0.002386 -0.008053 0.005700 9 H 0.000092 0.000929 -0.008060 10 H -0.000044 -0.000163 -0.000048 11 H 0.001444 -0.000043 -0.000131 12 H 0.000173 -0.000047 0.001490 13 H -0.000026 -0.000001 -0.000048 14 H 0.000022 0.000005 -0.000042 15 H 0.003929 -0.000001 0.000065 16 H 0.005866 0.000165 0.007927 17 H -0.001724 -0.000226 0.000200 18 H -0.036814 -0.007609 0.000357 19 H 0.597853 0.000560 0.005618 20 H 0.000560 0.612475 -0.038959 21 H 0.005618 -0.038959 0.622590 Mulliken atomic charges: 1 1 C -0.261174 2 C -0.262065 3 C -0.256286 4 C -0.257485 5 C -0.257461 6 C -0.256538 7 C -0.260880 8 H 0.136565 9 H 0.123186 10 H 0.129846 11 H 0.139128 12 H 0.122142 13 H 0.129014 14 H 0.123470 15 H 0.136643 16 H 0.120174 17 H 0.131087 18 H 0.129007 19 H 0.138580 20 H 0.130008 21 H 0.123037 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001423 2 C 0.006910 3 C -0.005129 4 C 0.002628 5 C -0.006200 6 C 0.011049 7 C -0.007834 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.128150 2 C 0.103787 3 C 0.101475 4 C 0.124610 5 C 0.127636 6 C 0.096787 7 C 0.107833 8 H -0.056913 9 H -0.067044 10 H -0.061165 11 H -0.039682 12 H -0.047860 13 H -0.064521 14 H -0.069703 15 H -0.047154 16 H -0.059570 17 H -0.064254 18 H -0.063346 19 H -0.035199 20 H -0.062255 21 H -0.051613 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004192 2 C 0.002941 3 C -0.010907 4 C 0.007754 5 C 0.003812 6 C -0.001758 7 C -0.006035 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 819.4650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0010 Z= 0.3026 Tot= 0.3026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6619 YY= -46.3432 ZZ= -45.9327 XY= 0.0134 XZ= -0.0025 YZ= 0.0847 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3493 YY= -0.0306 ZZ= 0.3799 XY= 0.0134 XZ= -0.0025 YZ= 0.0847 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2034 YYY= 0.0397 ZZZ= 0.9865 XYY= -0.3295 XXY= 0.0610 XXZ= 0.7169 XZZ= -0.0169 YZZ= -0.0459 YYZ= 0.5451 XYZ= -0.2993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.5994 YYYY= -466.2150 ZZZZ= -129.1419 XXXY= 0.1206 XXXZ= -0.1605 YYYX= 0.1594 YYYZ= 0.1617 ZZZX= 0.0001 ZZZY= -0.6178 XXYY= -164.7758 XXZZ= -108.5476 YYZZ= -103.7353 XXYZ= 2.4317 YYXZ= 0.0682 ZZXY= 0.0010 N-N= 3.279983847772D+02 E-N=-1.291602395405D+03 KE= 2.724964872150D+02 Exact polarizability: 74.887 -0.007 73.552 0.010 0.199 63.008 Approx polarizability: 95.271 -0.012 94.980 0.013 0.187 96.201 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011570683 0.000040435 0.000276851 2 6 0.002050076 0.006575966 -0.011163073 3 6 0.000446068 0.005926680 0.013096958 4 6 -0.008490100 0.006795729 -0.009232809 5 6 -0.008478768 -0.006836781 0.009784541 6 6 0.000418580 -0.005946553 -0.012694269 7 6 0.001968911 -0.006530304 0.011599004 8 1 -0.004525545 0.001392433 0.004124281 9 1 -0.004854752 -0.001504241 -0.004438408 10 1 -0.003968715 -0.004885755 0.001118616 11 1 0.001746577 -0.000585031 0.006203951 12 1 -0.000870241 0.000638163 -0.007343603 13 1 0.001232302 -0.006210964 -0.000784718 14 1 0.005960893 -0.002720504 -0.001717584 15 1 0.000833013 -0.001757649 0.006457469 16 1 0.000823609 0.001851926 -0.007094264 17 1 0.005708014 0.002600377 0.001772098 18 1 0.001201492 0.006141200 0.000976432 19 1 -0.000763364 -0.000404149 0.006757793 20 1 -0.004001727 0.004951706 -0.000923894 21 1 0.001992993 0.000467316 -0.006775369 ------------------------------------------------------------------- Cartesian Forces: Max 0.013096958 RMS 0.005546774 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 3.9799437964D-05 Isotropic polarizability= 70.48 Bohr**3. 1 2 3 1 0.748874D+02 2 0.189343D-04 0.735516D+02 3 -0.481179D-04 0.198594D+00 0.630063D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.9201496669D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 5.4539240596D-04 Max difference in off-diagonal hyperpolarizabilities= 4.0886728244D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.131657D+02 K= 2 block: 1 2 1 0.121678D-02 2 -0.715988D+01 -0.125940D-02 K= 3 block: 1 2 3 1 0.133491D-02 2 0.370471D+01 0.160763D-02 3 -0.523939D+01 -0.202979D-03 -0.281953D-02 Full mass-weighted force constant matrix: Low frequencies --- -79.5482 -77.4678 -69.0660 -22.8242 -0.0010 -0.0004 Low frequencies --- 0.0005 107.3569 218.9308 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8732171 0.9259620 0.9599631 Diagonal vibrational hyperpolarizability: -1.2413121 0.0001449 0.0003982 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 -- -66.3156 107.3568 218.9250 Red. masses -- 1.7048 1.8125 1.6198 Frc consts -- 0.0044 0.0123 0.0457 IR Inten -- 0.0107 0.0346 0.1728 Raman Activ -- 0.0173 0.0152 0.0359 Depolar (P) -- 0.7500 0.1410 0.7500 Depolar (U) -- 0.8571 0.2472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.16 0.01 0.00 0.00 0.00 0.06 0.01 2 6 -0.03 -0.07 -0.07 -0.03 -0.07 -0.10 -0.06 -0.02 -0.04 3 6 0.00 0.04 -0.06 0.05 -0.03 0.03 0.02 -0.06 0.09 4 6 -0.03 0.02 0.05 -0.02 0.02 0.12 0.02 0.06 -0.06 5 6 0.03 0.02 0.05 -0.02 -0.02 -0.12 -0.02 0.06 -0.06 6 6 0.00 0.04 -0.06 0.05 0.03 -0.03 -0.02 -0.06 0.09 7 6 0.03 -0.07 -0.07 -0.03 0.07 0.10 0.06 -0.02 -0.04 8 1 0.28 0.13 0.35 0.01 -0.09 0.02 0.10 0.12 0.07 9 1 -0.28 0.13 0.35 0.01 0.09 -0.02 -0.10 0.12 0.07 10 1 -0.04 -0.05 -0.26 -0.05 -0.04 -0.32 -0.09 0.02 -0.22 11 1 -0.05 -0.29 -0.04 -0.16 -0.24 -0.05 -0.18 -0.16 0.00 12 1 0.03 0.13 -0.04 0.16 -0.07 0.01 0.04 -0.34 0.02 13 1 0.02 0.04 -0.16 0.08 -0.03 0.09 0.07 -0.04 0.38 14 1 0.01 0.00 0.13 0.06 -0.05 0.33 -0.03 0.06 -0.14 15 1 -0.13 0.01 0.06 -0.19 0.20 0.17 0.14 0.10 -0.06 16 1 0.13 0.01 0.06 -0.19 -0.20 -0.17 -0.14 0.10 -0.06 17 1 -0.01 0.00 0.13 0.06 0.05 -0.33 0.03 0.06 -0.14 18 1 -0.02 0.04 -0.16 0.08 0.03 -0.09 -0.07 -0.04 0.38 19 1 -0.03 0.13 -0.04 0.16 0.07 -0.01 -0.04 -0.34 0.02 20 1 0.04 -0.05 -0.26 -0.05 0.04 0.32 0.09 0.02 -0.22 21 1 0.05 -0.29 -0.04 -0.16 0.24 0.05 0.18 -0.16 0.00 4 5 6 A A A Frequencies -- 278.6738 322.8029 369.1976 Red. masses -- 1.9592 2.9105 2.2945 Frc consts -- 0.0896 0.1787 0.1843 IR Inten -- 0.0162 0.0793 0.0001 Raman Activ -- 0.7952 0.7224 0.7245 Depolar (P) -- 0.2014 0.7500 0.2762 Depolar (U) -- 0.3353 0.8571 0.4328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.12 0.05 0.14 0.00 0.00 2 6 0.00 0.06 0.03 0.12 0.12 -0.07 0.10 -0.01 0.03 3 6 0.00 0.16 -0.03 0.12 -0.08 -0.02 -0.03 -0.08 -0.10 4 6 0.04 0.02 0.09 0.09 -0.11 0.04 -0.14 0.00 0.03 5 6 0.04 -0.02 -0.09 -0.09 -0.11 0.04 -0.14 0.00 -0.03 6 6 0.00 -0.16 0.03 -0.12 -0.08 -0.02 -0.03 0.08 0.10 7 6 0.00 -0.06 -0.03 -0.12 0.12 -0.07 0.10 0.01 -0.03 8 1 -0.06 0.04 -0.01 0.27 0.10 0.27 0.14 0.03 -0.01 9 1 -0.06 -0.04 0.01 -0.27 0.10 0.27 0.14 -0.03 0.01 10 1 0.07 0.00 0.08 0.09 0.14 0.05 0.02 0.03 0.26 11 1 0.02 0.12 0.02 0.19 0.17 -0.09 0.28 0.12 -0.03 12 1 0.01 0.43 0.04 0.24 -0.15 -0.06 -0.06 -0.01 -0.08 13 1 -0.07 0.14 -0.30 0.00 -0.10 0.11 0.00 -0.07 -0.15 14 1 0.06 -0.10 0.25 0.14 0.00 0.02 -0.01 0.03 0.26 15 1 -0.13 0.15 0.13 0.09 -0.14 0.03 -0.37 0.09 0.07 16 1 -0.13 -0.15 -0.13 -0.09 -0.14 0.03 -0.37 -0.09 -0.07 17 1 0.06 0.10 -0.25 -0.14 0.00 0.02 -0.01 -0.03 -0.26 18 1 -0.07 -0.14 0.30 0.00 -0.10 0.11 0.00 0.07 0.15 19 1 0.01 -0.43 -0.04 -0.24 -0.15 -0.06 -0.06 0.01 0.08 20 1 0.07 0.00 -0.08 -0.09 0.14 0.05 0.02 -0.03 -0.26 21 1 0.02 -0.12 -0.02 -0.19 0.17 -0.09 0.28 -0.12 0.03 7 8 9 A A A Frequencies -- 442.7061 487.3090 698.5962 Red. masses -- 1.3990 1.8470 1.2675 Frc consts -- 0.1615 0.2584 0.3644 IR Inten -- 0.3166 0.2402 1.2035 Raman Activ -- 0.2183 0.9857 0.5187 Depolar (P) -- 0.7500 0.5866 0.7500 Depolar (U) -- 0.8571 0.7395 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.16 0.00 0.00 0.00 -0.04 -0.07 2 6 -0.03 -0.01 0.00 0.00 -0.11 0.10 -0.05 -0.04 -0.04 3 6 0.02 0.06 0.04 -0.04 0.02 0.05 -0.03 0.00 0.02 4 6 0.09 -0.06 0.01 -0.02 0.00 0.00 -0.01 0.03 0.03 5 6 -0.09 -0.06 0.01 -0.02 0.00 0.00 0.01 0.03 0.03 6 6 -0.02 0.06 0.04 -0.04 -0.02 -0.05 0.03 0.00 0.02 7 6 0.03 -0.01 0.00 0.00 0.11 -0.10 0.05 -0.04 -0.04 8 1 -0.05 0.02 -0.06 0.15 0.10 -0.04 0.37 0.12 0.18 9 1 0.05 0.02 -0.06 0.15 -0.10 0.04 -0.37 0.12 0.18 10 1 -0.01 -0.01 -0.18 -0.09 -0.01 -0.19 0.00 -0.10 0.32 11 1 -0.15 -0.12 0.04 -0.14 -0.34 0.15 0.07 0.32 -0.09 12 1 0.04 0.27 0.09 -0.18 0.29 0.13 0.02 0.04 0.02 13 1 -0.05 0.03 -0.18 0.00 0.02 -0.26 0.04 0.01 -0.03 14 1 -0.02 0.07 -0.30 -0.07 0.01 -0.09 -0.10 0.07 -0.16 15 1 0.38 -0.21 -0.04 0.09 -0.02 -0.01 0.16 -0.08 0.00 16 1 -0.38 -0.21 -0.04 0.09 0.02 0.01 -0.16 -0.08 0.00 17 1 0.02 0.07 -0.30 -0.07 -0.01 0.09 0.10 0.07 -0.16 18 1 0.05 0.03 -0.18 0.00 -0.02 0.26 -0.04 0.01 -0.03 19 1 -0.04 0.27 0.09 -0.18 -0.29 -0.13 -0.02 0.04 0.02 20 1 0.01 -0.01 -0.18 -0.09 0.01 0.19 0.00 -0.10 0.32 21 1 0.15 -0.12 0.04 -0.14 0.34 -0.15 -0.07 0.32 -0.09 10 11 12 A A A Frequencies -- 719.0884 793.0388 819.7529 Red. masses -- 2.8332 1.7466 1.7581 Frc consts -- 0.8632 0.6472 0.6961 IR Inten -- 0.0291 2.5167 1.6544 Raman Activ -- 15.3833 0.2426 1.4558 Depolar (P) -- 0.0937 0.7500 0.1726 Depolar (U) -- 0.1714 0.8571 0.2944 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.00 -0.08 0.04 0.07 0.00 0.00 2 6 0.07 0.12 -0.05 0.07 0.03 -0.05 -0.03 0.06 0.03 3 6 -0.02 0.17 0.05 -0.05 0.10 0.01 -0.07 0.00 -0.05 4 6 -0.11 0.09 -0.04 -0.09 -0.02 0.04 0.12 -0.06 -0.03 5 6 -0.11 -0.09 0.04 0.09 -0.02 0.04 0.12 0.06 0.03 6 6 -0.02 -0.17 -0.05 0.05 0.10 0.01 -0.07 0.00 0.05 7 6 0.07 -0.12 0.05 -0.07 0.03 -0.05 -0.03 -0.06 -0.03 8 1 0.14 0.02 -0.01 -0.06 -0.18 0.02 0.06 0.10 -0.04 9 1 0.14 -0.02 0.01 0.06 -0.18 0.02 0.06 -0.10 0.04 10 1 0.09 0.13 -0.30 0.13 -0.01 -0.11 -0.10 0.13 -0.15 11 1 -0.05 -0.10 0.00 0.12 -0.08 -0.06 -0.07 -0.14 0.06 12 1 0.00 -0.17 -0.03 0.07 -0.20 -0.08 -0.20 -0.21 -0.08 13 1 0.02 0.19 0.39 -0.01 0.11 0.33 -0.17 -0.02 0.14 14 1 -0.15 0.07 -0.09 -0.24 -0.05 -0.22 0.19 -0.25 0.26 15 1 -0.09 0.02 -0.05 0.07 -0.30 -0.03 -0.26 -0.02 0.01 16 1 -0.09 -0.02 0.05 -0.07 -0.30 -0.03 -0.26 0.02 -0.01 17 1 -0.15 -0.07 0.09 0.24 -0.05 -0.22 0.19 0.25 -0.26 18 1 0.02 -0.19 -0.39 0.01 0.11 0.33 -0.17 0.02 -0.14 19 1 0.00 0.17 0.03 -0.07 -0.20 -0.08 -0.20 0.21 0.08 20 1 0.09 -0.13 0.30 -0.13 -0.01 -0.11 -0.10 -0.13 0.15 21 1 -0.05 0.10 0.00 -0.12 -0.08 -0.06 -0.07 0.14 -0.06 13 14 15 A A A Frequencies -- 828.7247 844.9821 947.2433 Red. masses -- 2.2091 1.8259 2.0750 Frc consts -- 0.8939 0.7681 1.0970 IR Inten -- 0.0005 0.1875 1.3915 Raman Activ -- 1.9709 0.7471 0.5316 Depolar (P) -- 0.1063 0.7500 0.7422 Depolar (U) -- 0.1921 0.8571 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.00 0.07 0.09 -0.11 0.00 0.00 2 6 -0.01 0.10 -0.11 -0.06 -0.02 0.02 0.06 0.13 0.04 3 6 -0.06 -0.05 0.05 -0.01 -0.06 -0.11 0.09 -0.08 0.00 4 6 0.01 -0.08 0.08 0.02 0.06 0.08 -0.06 -0.05 -0.02 5 6 0.01 0.08 -0.08 -0.02 0.06 0.08 -0.06 0.05 0.02 6 6 -0.06 0.05 -0.05 0.01 -0.06 -0.11 0.09 0.08 0.00 7 6 -0.01 -0.10 0.11 0.06 -0.02 0.02 0.06 -0.13 -0.04 8 1 0.13 -0.15 0.04 -0.32 0.03 -0.15 -0.10 0.14 -0.03 9 1 0.13 0.15 -0.04 0.32 0.03 -0.15 -0.10 -0.14 0.03 10 1 -0.15 0.20 0.01 -0.18 0.05 0.16 0.11 0.12 -0.37 11 1 -0.01 0.16 -0.11 0.18 -0.06 -0.04 -0.23 -0.18 0.14 12 1 0.14 0.21 0.08 0.10 -0.15 -0.15 -0.01 0.14 0.07 13 1 -0.28 -0.10 -0.16 0.07 -0.04 0.03 -0.13 -0.14 -0.19 14 1 -0.11 -0.07 -0.14 0.00 0.27 -0.14 0.09 0.20 0.03 15 1 0.27 -0.04 0.06 0.15 -0.24 0.01 -0.07 -0.05 -0.02 16 1 0.27 0.04 -0.06 -0.15 -0.24 0.01 -0.07 0.05 0.02 17 1 -0.11 0.07 0.14 0.00 0.27 -0.14 0.09 -0.20 -0.03 18 1 -0.28 0.10 0.16 -0.07 -0.04 0.03 -0.13 0.14 0.19 19 1 0.14 -0.21 -0.08 -0.10 -0.15 -0.15 -0.01 -0.14 -0.07 20 1 -0.15 -0.20 -0.01 0.18 0.05 0.16 0.11 -0.12 0.37 21 1 -0.01 -0.16 0.11 -0.18 -0.06 -0.04 -0.23 0.18 -0.14 16 17 18 A A A Frequencies -- 952.6477 1003.2811 1008.3574 Red. masses -- 2.3349 2.1235 2.2023 Frc consts -- 1.2485 1.2594 1.3193 IR Inten -- 1.8100 0.3420 0.0198 Raman Activ -- 0.5283 9.8467 9.2980 Depolar (P) -- 0.7500 0.7500 0.7488 Depolar (U) -- 0.8571 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 0.00 0.13 -0.01 0.11 0.00 0.00 2 6 -0.13 -0.02 0.01 0.00 -0.07 0.04 -0.14 0.06 0.03 3 6 0.03 0.14 -0.04 0.13 0.03 0.02 0.06 -0.03 -0.06 4 6 0.11 -0.07 -0.04 -0.12 -0.04 -0.04 0.02 0.13 -0.02 5 6 -0.11 -0.07 -0.04 0.12 -0.04 -0.04 0.02 -0.13 0.02 6 6 -0.03 0.14 -0.04 -0.13 0.03 0.02 0.06 0.03 0.06 7 6 0.13 -0.02 0.01 0.00 -0.07 0.04 -0.14 -0.06 -0.03 8 1 -0.04 0.13 -0.04 -0.09 0.26 -0.12 0.08 0.04 -0.03 9 1 0.04 0.13 -0.04 0.09 0.26 -0.12 0.08 -0.04 0.03 10 1 0.10 -0.21 0.17 0.03 -0.09 0.11 -0.37 0.23 0.09 11 1 0.02 0.13 -0.04 0.04 0.04 0.02 -0.16 0.10 0.03 12 1 0.15 -0.20 -0.13 0.24 0.07 0.01 0.09 0.03 -0.05 13 1 -0.07 0.13 0.32 0.37 0.07 -0.04 0.17 -0.01 -0.10 14 1 0.22 -0.09 0.18 -0.23 -0.22 -0.10 0.14 0.33 0.01 15 1 -0.15 0.00 0.00 -0.05 -0.08 -0.05 0.05 0.15 -0.02 16 1 0.15 0.00 0.00 0.05 -0.08 -0.05 0.05 -0.15 0.02 17 1 -0.22 -0.09 0.18 0.23 -0.22 -0.10 0.14 -0.33 -0.01 18 1 0.07 0.13 0.32 -0.37 0.07 -0.04 0.17 0.01 0.10 19 1 -0.15 -0.20 -0.13 -0.24 0.07 0.01 0.09 -0.03 0.05 20 1 -0.10 -0.21 0.17 -0.03 -0.09 0.11 -0.37 -0.23 -0.09 21 1 -0.02 0.13 -0.04 -0.04 0.04 0.02 -0.16 -0.10 -0.03 19 20 21 A A A Frequencies -- 1012.9931 1038.8393 1106.4285 Red. masses -- 1.2978 1.3396 2.0460 Frc consts -- 0.7846 0.8517 1.4757 IR Inten -- 0.4312 0.3008 0.0196 Raman Activ -- 0.9986 1.7928 1.2057 Depolar (P) -- 0.7500 0.0115 0.6920 Depolar (U) -- 0.8571 0.0227 0.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.09 -0.02 0.00 0.00 -0.06 0.00 0.00 2 6 -0.03 0.01 -0.07 -0.02 0.00 0.05 0.08 0.01 -0.03 3 6 -0.01 -0.01 0.04 0.00 0.02 -0.07 -0.11 -0.05 -0.02 4 6 -0.01 0.00 -0.01 -0.01 -0.03 0.08 0.06 0.13 0.04 5 6 0.01 0.00 -0.01 -0.01 0.03 -0.08 0.06 -0.13 -0.04 6 6 0.01 -0.01 0.04 0.00 -0.02 0.07 -0.11 0.05 0.02 7 6 0.03 0.01 -0.07 -0.02 0.00 -0.05 0.08 -0.01 0.03 8 1 -0.19 -0.11 -0.03 -0.02 0.33 -0.10 -0.05 0.03 0.00 9 1 0.19 -0.11 -0.03 -0.02 -0.33 0.10 -0.05 -0.03 0.00 10 1 -0.06 0.02 0.12 -0.06 0.04 -0.02 0.10 -0.01 -0.09 11 1 0.20 0.01 -0.13 0.22 -0.26 0.01 0.15 -0.16 -0.04 12 1 0.33 0.16 0.03 0.34 -0.08 -0.15 -0.27 -0.05 0.01 13 1 -0.14 -0.04 -0.06 -0.08 0.01 0.14 -0.21 -0.07 -0.01 14 1 -0.08 -0.17 -0.01 -0.11 -0.01 -0.13 0.11 0.31 -0.02 15 1 0.15 0.37 0.04 0.20 -0.05 0.05 0.25 0.29 0.05 16 1 -0.15 0.37 0.04 0.20 0.05 -0.05 0.25 -0.29 -0.05 17 1 0.08 -0.17 -0.01 -0.11 0.01 0.13 0.11 -0.31 0.02 18 1 0.14 -0.04 -0.06 -0.08 -0.01 -0.14 -0.21 0.07 0.01 19 1 -0.33 0.16 0.03 0.34 0.08 0.15 -0.27 0.05 -0.01 20 1 0.06 0.02 0.12 -0.06 -0.04 0.02 0.10 0.01 0.09 21 1 -0.20 0.01 -0.13 0.22 0.26 -0.01 0.15 0.16 0.04 22 23 24 A A A Frequencies -- 1126.8111 1199.0961 1208.4284 Red. masses -- 2.1904 1.6488 1.2308 Frc consts -- 1.6386 1.3968 1.0590 IR Inten -- 0.1120 1.5274 0.0054 Raman Activ -- 4.8588 0.2338 2.8052 Depolar (P) -- 0.7500 0.7500 0.6567 Depolar (U) -- 0.8571 0.8571 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.03 0.00 -0.01 0.14 -0.05 0.00 0.00 2 6 0.10 -0.11 -0.04 -0.03 0.02 -0.10 0.04 0.04 0.01 3 6 -0.09 0.02 0.04 0.04 -0.03 0.07 -0.01 -0.03 -0.03 4 6 0.05 0.00 0.02 -0.01 0.01 -0.02 0.01 0.04 0.04 5 6 -0.05 0.00 0.02 0.01 0.01 -0.02 0.01 -0.04 -0.04 6 6 0.09 0.02 0.04 -0.04 -0.03 0.07 -0.01 0.03 0.03 7 6 -0.10 -0.11 -0.04 0.03 0.02 -0.10 0.04 -0.04 -0.01 8 1 -0.11 0.31 -0.16 -0.24 -0.03 -0.04 -0.04 -0.06 0.03 9 1 0.11 0.31 -0.16 0.24 -0.03 -0.04 -0.04 0.06 -0.03 10 1 0.24 -0.22 0.05 0.13 -0.11 0.05 -0.13 0.17 -0.07 11 1 0.29 -0.08 -0.09 -0.11 0.27 -0.10 -0.08 -0.02 0.04 12 1 -0.24 -0.07 0.05 -0.32 0.06 0.14 -0.18 -0.05 -0.01 13 1 -0.13 0.01 0.06 0.08 -0.02 -0.12 0.41 0.05 -0.08 14 1 0.06 -0.01 0.05 0.06 0.11 0.03 -0.26 -0.36 -0.10 15 1 0.03 0.08 0.04 -0.19 -0.28 -0.06 0.08 -0.04 0.02 16 1 -0.03 0.08 0.04 0.19 -0.28 -0.06 0.08 0.04 -0.02 17 1 -0.06 -0.01 0.05 -0.06 0.11 0.03 -0.26 0.36 0.10 18 1 0.13 0.01 0.06 -0.08 -0.02 -0.12 0.41 -0.05 0.08 19 1 0.24 -0.07 0.05 0.32 0.06 0.14 -0.18 0.05 0.01 20 1 -0.24 -0.22 0.05 -0.13 -0.11 0.05 -0.13 -0.17 0.07 21 1 -0.29 -0.08 -0.09 0.11 0.27 -0.10 -0.08 0.02 -0.04 25 26 27 A A A Frequencies -- 1216.5473 1224.1494 1300.7696 Red. masses -- 1.2140 1.4969 1.1769 Frc consts -- 1.0586 1.3216 1.1732 IR Inten -- 0.7247 0.9845 1.5460 Raman Activ -- 0.9955 1.9053 9.7781 Depolar (P) -- 0.7500 0.3895 0.7500 Depolar (U) -- 0.8571 0.5607 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.03 0.00 0.00 0.00 0.01 -0.05 2 6 -0.01 0.04 0.03 0.00 -0.02 0.04 -0.01 -0.01 0.01 3 6 0.02 -0.04 -0.03 0.01 0.03 -0.08 0.01 0.00 0.06 4 6 -0.05 0.01 0.01 0.00 -0.03 0.11 -0.02 0.02 -0.05 5 6 0.05 0.01 0.01 0.00 0.03 -0.11 0.02 0.02 -0.05 6 6 -0.02 -0.04 -0.03 0.01 -0.03 0.08 -0.01 0.00 0.05 7 6 0.01 0.04 0.03 0.00 0.02 -0.04 0.01 -0.01 0.01 8 1 -0.01 0.26 -0.08 0.02 -0.26 0.07 0.06 -0.03 0.02 9 1 0.01 0.26 -0.08 0.02 0.26 -0.07 -0.06 -0.04 0.02 10 1 0.39 -0.26 -0.12 0.12 -0.10 -0.05 -0.06 0.02 0.05 11 1 -0.14 0.05 0.06 -0.30 0.18 0.11 0.21 -0.18 -0.03 12 1 0.13 0.01 -0.04 -0.21 -0.18 -0.09 0.26 0.14 0.05 13 1 -0.31 -0.10 -0.01 -0.05 0.02 0.10 -0.29 -0.06 0.02 14 1 -0.04 0.11 -0.05 0.04 0.25 -0.06 0.12 0.23 0.04 15 1 0.09 0.07 0.01 0.13 -0.23 0.05 -0.25 -0.29 -0.08 16 1 -0.09 0.07 0.01 0.13 0.23 -0.05 0.25 -0.29 -0.08 17 1 0.04 0.11 -0.05 0.04 -0.25 0.06 -0.12 0.23 0.04 18 1 0.31 -0.10 -0.01 -0.05 -0.02 -0.10 0.29 -0.06 0.02 19 1 -0.13 0.01 -0.04 -0.21 0.18 0.09 -0.26 0.14 0.05 20 1 -0.39 -0.26 -0.12 0.12 0.10 0.05 0.06 0.02 0.05 21 1 0.14 0.05 0.06 -0.30 -0.18 -0.11 -0.21 -0.18 -0.03 28 29 30 A A A Frequencies -- 1300.8868 1307.4796 1348.8203 Red. masses -- 1.2065 1.1196 1.2969 Frc consts -- 1.2029 1.1277 1.3901 IR Inten -- 1.5047 0.1494 0.1419 Raman Activ -- 5.0884 33.7175 1.6667 Depolar (P) -- 0.7116 0.7306 0.7500 Depolar (U) -- 0.8315 0.8444 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 0.02 2 6 -0.02 0.01 -0.07 -0.04 0.01 -0.02 0.05 -0.06 -0.01 3 6 0.03 0.01 0.03 0.00 -0.03 -0.02 0.07 0.02 -0.02 4 6 0.00 -0.02 0.05 0.00 0.03 -0.01 0.00 0.03 0.01 5 6 0.00 0.02 -0.04 0.00 -0.03 0.01 0.00 0.03 0.01 6 6 0.03 -0.01 -0.03 0.00 0.03 0.02 -0.07 0.02 -0.02 7 6 -0.02 -0.01 0.07 -0.04 -0.01 0.02 -0.05 -0.06 -0.01 8 1 0.01 0.39 -0.12 0.06 0.33 -0.10 -0.02 0.13 -0.05 9 1 0.01 -0.39 0.12 0.06 -0.33 0.10 0.02 0.13 -0.05 10 1 -0.04 0.01 0.05 0.33 -0.26 -0.08 -0.29 0.19 0.08 11 1 0.14 0.01 -0.11 -0.21 0.23 0.01 -0.17 0.13 0.03 12 1 -0.36 -0.02 0.09 0.00 -0.04 -0.03 -0.14 -0.04 0.00 13 1 0.15 0.03 -0.03 -0.04 -0.04 -0.07 -0.45 -0.08 0.07 14 1 0.07 0.16 0.01 -0.12 -0.19 -0.05 -0.13 -0.18 -0.05 15 1 -0.05 -0.30 0.00 0.06 0.16 0.01 -0.01 -0.04 0.00 16 1 -0.05 0.30 0.00 0.06 -0.16 -0.01 0.01 -0.04 0.00 17 1 0.07 -0.16 -0.01 -0.12 0.19 0.05 0.13 -0.18 -0.05 18 1 0.15 -0.03 0.03 -0.04 0.04 0.07 0.45 -0.08 0.07 19 1 -0.36 0.02 -0.09 0.00 0.04 0.03 0.14 -0.04 0.00 20 1 -0.04 -0.01 -0.05 0.33 0.26 0.08 0.29 0.19 0.08 21 1 0.14 -0.01 0.11 -0.21 -0.23 -0.01 0.17 0.13 0.03 31 32 33 A A A Frequencies -- 1366.6396 1369.1714 1372.9123 Red. masses -- 1.3672 1.3558 1.5380 Frc consts -- 1.5044 1.4974 1.7080 IR Inten -- 1.3272 1.4082 0.0284 Raman Activ -- 2.3722 8.5647 2.5823 Depolar (P) -- 0.7455 0.7500 0.7500 Depolar (U) -- 0.8542 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.09 0.02 0.00 -0.06 0.03 2 6 -0.02 -0.01 0.00 0.05 -0.07 0.00 0.05 0.01 0.00 3 6 0.11 0.03 -0.02 -0.05 0.02 -0.01 -0.09 -0.03 0.01 4 6 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 0.08 0.06 -0.01 5 6 -0.03 0.04 0.01 0.03 -0.03 -0.01 -0.08 0.06 -0.01 6 6 0.11 -0.03 0.02 0.05 0.02 -0.01 0.09 -0.03 0.01 7 6 -0.02 0.01 0.00 -0.05 -0.07 0.00 -0.05 0.01 0.00 8 1 -0.04 -0.03 -0.01 -0.07 -0.24 0.07 -0.03 0.26 -0.09 9 1 -0.04 0.03 0.01 0.07 -0.24 0.07 0.03 0.26 -0.09 10 1 -0.14 0.08 0.07 -0.04 0.00 0.00 0.00 0.05 -0.04 11 1 0.10 -0.04 -0.03 -0.37 0.31 0.08 -0.18 0.07 0.06 12 1 -0.38 -0.11 0.02 0.26 0.01 -0.06 0.35 0.09 -0.04 13 1 -0.27 -0.04 0.02 -0.02 0.02 0.06 0.18 0.02 -0.03 14 1 -0.11 -0.14 -0.06 0.12 0.28 0.00 -0.09 -0.28 -0.02 15 1 0.16 0.37 0.04 -0.01 0.08 0.00 -0.22 -0.22 -0.03 16 1 0.16 -0.37 -0.04 0.01 0.08 0.00 0.22 -0.22 -0.03 17 1 -0.11 0.14 0.06 -0.12 0.28 0.00 0.09 -0.28 -0.02 18 1 -0.27 0.04 -0.02 0.02 0.02 0.06 -0.18 0.02 -0.03 19 1 -0.38 0.11 -0.02 -0.26 0.01 -0.06 -0.35 0.09 -0.04 20 1 -0.14 -0.08 -0.07 0.04 0.00 0.00 0.00 0.05 -0.04 21 1 0.10 0.04 0.03 0.37 0.31 0.08 0.18 0.07 0.06 34 35 36 A A A Frequencies -- 1381.6521 1391.0133 1392.0060 Red. masses -- 1.3968 1.3593 1.4138 Frc consts -- 1.5710 1.5496 1.6141 IR Inten -- 3.8940 5.4919 1.7826 Raman Activ -- 3.5493 0.6302 2.2041 Depolar (P) -- 0.7492 0.7500 0.7499 Depolar (U) -- 0.8566 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 0.00 2 6 0.01 -0.02 0.00 -0.04 -0.01 0.02 0.10 -0.07 -0.03 3 6 0.05 -0.02 0.00 0.02 -0.01 -0.01 -0.03 0.03 0.00 4 6 0.02 0.12 0.02 0.04 0.06 0.01 0.00 -0.03 -0.01 5 6 0.02 -0.12 -0.02 -0.04 0.06 0.01 0.00 0.03 0.01 6 6 0.05 0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.03 0.00 7 6 0.01 0.02 0.00 0.04 -0.01 0.02 0.10 0.07 0.03 8 1 -0.02 0.00 0.00 0.01 -0.43 0.15 -0.01 0.30 -0.06 9 1 -0.02 0.00 0.00 -0.01 -0.43 0.15 -0.01 -0.30 0.06 10 1 -0.09 0.04 0.07 0.21 -0.20 0.00 -0.31 0.23 0.05 11 1 -0.06 -0.01 0.02 -0.03 0.02 0.02 -0.36 0.26 0.06 12 1 0.01 0.07 0.03 0.01 -0.05 -0.03 0.11 -0.03 -0.04 13 1 -0.44 -0.11 0.05 -0.15 -0.05 -0.05 -0.06 0.02 0.05 14 1 -0.16 -0.18 -0.06 -0.17 -0.34 -0.04 0.04 0.07 -0.01 15 1 -0.20 -0.38 -0.06 -0.07 -0.13 -0.01 0.00 0.12 0.01 16 1 -0.20 0.38 0.06 0.07 -0.13 -0.01 0.00 -0.12 -0.01 17 1 -0.16 0.18 0.06 0.17 -0.34 -0.04 0.04 -0.07 0.01 18 1 -0.44 0.11 -0.05 0.15 -0.05 -0.05 -0.06 -0.02 -0.05 19 1 0.01 -0.07 -0.03 -0.01 -0.05 -0.03 0.11 0.03 0.04 20 1 -0.09 -0.04 -0.07 -0.21 -0.20 0.00 -0.31 -0.23 -0.05 21 1 -0.06 0.01 -0.02 0.03 0.02 0.02 -0.36 -0.26 -0.06 37 38 39 A A A Frequencies -- 1494.5632 1498.1888 1499.8431 Red. masses -- 1.0810 1.0864 1.0803 Frc consts -- 1.4226 1.4367 1.4318 IR Inten -- 1.1016 0.3839 0.1864 Raman Activ -- 20.8866 24.2929 22.1692 Depolar (P) -- 0.7500 0.7500 0.7460 Depolar (U) -- 0.8571 0.8571 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 0.03 3 6 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 0.02 0.03 4 6 -0.03 0.03 -0.03 -0.03 0.01 -0.02 0.00 0.01 0.00 5 6 0.03 0.03 -0.03 -0.03 -0.01 0.02 0.00 -0.01 0.00 6 6 0.01 0.00 0.00 0.00 0.02 0.03 0.00 -0.02 -0.03 7 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.03 -0.03 8 1 0.00 0.00 0.00 -0.15 -0.01 -0.12 -0.26 -0.06 -0.19 9 1 0.00 0.00 0.00 -0.15 0.01 0.12 -0.26 0.06 0.19 10 1 -0.03 0.03 -0.16 -0.02 0.01 -0.08 -0.07 0.07 -0.35 11 1 0.07 0.15 -0.03 0.02 0.10 -0.02 0.21 0.28 -0.06 12 1 0.04 0.00 -0.01 -0.06 0.32 0.07 0.06 -0.23 -0.05 13 1 -0.01 0.00 0.00 0.03 0.01 0.34 -0.05 -0.01 -0.25 14 1 0.15 -0.15 0.43 0.09 -0.11 0.30 0.01 -0.02 0.06 15 1 0.40 -0.22 -0.10 0.30 -0.09 -0.06 0.04 -0.07 -0.02 16 1 -0.40 -0.22 -0.10 0.30 0.09 0.06 0.04 0.07 0.02 17 1 -0.15 -0.15 0.43 0.09 0.11 -0.30 0.01 0.02 -0.06 18 1 0.01 0.00 0.00 0.03 -0.01 -0.34 -0.05 0.01 0.25 19 1 -0.04 0.00 -0.01 -0.06 -0.32 -0.07 0.06 0.23 0.05 20 1 0.03 0.03 -0.16 -0.02 -0.01 0.08 -0.07 -0.07 0.35 21 1 -0.07 0.15 -0.03 0.02 -0.10 0.02 0.21 -0.28 0.06 40 41 42 A A A Frequencies -- 1500.7493 1508.3340 1518.2142 Red. masses -- 1.0880 1.0909 1.0797 Frc consts -- 1.4437 1.4623 1.4662 IR Inten -- 4.5894 2.4199 12.8021 Raman Activ -- 0.7699 3.6790 0.4582 Depolar (P) -- 0.7500 0.6976 0.7500 Depolar (U) -- 0.8571 0.8219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 0.04 3 6 0.00 -0.03 -0.04 0.00 0.02 0.02 0.00 0.01 0.03 4 6 0.01 0.00 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.01 5 6 -0.01 0.00 0.00 -0.03 -0.02 0.02 -0.01 -0.01 0.01 6 6 0.00 -0.03 -0.04 0.00 -0.02 -0.02 0.00 0.01 0.03 7 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.04 8 1 0.00 -0.02 0.01 0.33 0.07 0.26 0.00 0.02 0.00 9 1 0.00 -0.02 0.01 0.33 -0.07 -0.26 0.00 0.02 0.00 10 1 -0.01 0.01 -0.23 -0.02 0.01 0.02 -0.05 0.06 -0.40 11 1 0.14 0.18 -0.05 -0.01 -0.02 0.00 0.26 0.31 -0.08 12 1 -0.09 0.42 0.10 0.03 -0.20 -0.04 0.04 -0.23 -0.04 13 1 0.04 0.00 0.43 -0.05 -0.01 -0.19 -0.03 -0.01 -0.24 14 1 -0.03 -0.01 -0.07 0.09 -0.11 0.31 -0.05 0.05 -0.13 15 1 -0.07 0.03 0.01 0.30 -0.14 -0.07 -0.14 0.05 0.03 16 1 0.07 0.03 0.01 0.30 0.14 0.07 0.14 0.05 0.03 17 1 0.03 -0.01 -0.07 0.09 0.11 -0.31 0.05 0.05 -0.13 18 1 -0.04 0.00 0.43 -0.05 0.01 0.19 0.03 -0.01 -0.24 19 1 0.09 0.42 0.10 0.03 0.20 0.04 -0.04 -0.23 -0.04 20 1 0.01 0.01 -0.23 -0.02 -0.01 -0.02 0.05 0.06 -0.40 21 1 -0.14 0.18 -0.05 -0.01 0.02 0.00 -0.26 0.31 -0.08 43 44 45 A A A Frequencies -- 1525.7524 3112.0215 3113.3195 Red. masses -- 1.0909 1.0608 1.0607 Frc consts -- 1.4963 6.0527 6.0576 IR Inten -- 0.4254 15.4316 7.4764 Raman Activ -- 4.5658 18.8973 6.6824 Depolar (P) -- 0.4405 0.7500 0.5662 Depolar (U) -- 0.6116 0.8571 0.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 2 6 0.02 0.02 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.02 3 6 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 0.01 4 6 -0.01 0.01 -0.01 -0.04 0.02 -0.01 0.01 0.00 0.00 5 6 -0.01 -0.01 0.01 0.04 0.02 -0.01 0.01 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 7 6 0.02 -0.02 0.03 0.00 0.00 0.00 -0.01 0.02 -0.02 8 1 -0.32 -0.06 -0.26 -0.01 0.00 0.01 -0.26 0.11 0.36 9 1 -0.32 0.06 0.26 0.01 0.00 0.01 -0.26 -0.11 -0.36 10 1 0.05 -0.04 0.32 -0.03 -0.04 0.00 0.23 0.30 0.04 11 1 -0.21 -0.25 0.06 -0.01 0.00 -0.02 -0.07 -0.03 -0.22 12 1 0.04 -0.17 -0.04 0.02 -0.03 0.09 -0.02 0.04 -0.13 13 1 0.00 0.01 -0.17 -0.05 0.22 -0.01 0.05 -0.24 0.02 14 1 0.05 -0.04 0.13 0.42 -0.19 -0.24 -0.08 0.04 0.04 15 1 0.13 -0.06 -0.03 0.02 -0.07 0.39 0.00 0.01 -0.05 16 1 0.13 0.06 0.03 -0.02 -0.07 0.39 0.00 -0.01 0.05 17 1 0.05 0.04 -0.13 -0.42 -0.19 -0.24 -0.08 -0.04 -0.04 18 1 0.00 -0.01 0.17 0.05 0.22 -0.01 0.05 0.24 -0.02 19 1 0.04 0.17 0.04 -0.02 -0.03 0.09 -0.02 -0.04 0.13 20 1 0.05 0.04 -0.32 0.03 -0.04 0.00 0.23 -0.30 -0.04 21 1 -0.21 0.25 -0.06 0.01 0.00 -0.02 -0.07 0.03 0.22 46 47 48 A A A Frequencies -- 3117.6782 3120.0519 3122.8740 Red. masses -- 1.0602 1.0612 1.0615 Frc consts -- 6.0714 6.0866 6.0995 IR Inten -- 7.1496 26.2016 55.8910 Raman Activ -- 86.4523 68.6324 54.1119 Depolar (P) -- 0.4969 0.7500 0.1963 Depolar (U) -- 0.6639 0.8571 0.3282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 0.01 -0.01 3 6 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.02 4 6 -0.03 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 5 6 -0.03 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 6 6 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 0.02 0.02 7 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 8 1 -0.14 0.06 0.19 0.03 -0.01 -0.04 -0.20 0.09 0.27 9 1 -0.14 -0.06 -0.19 -0.03 -0.01 -0.04 -0.20 -0.09 -0.27 10 1 0.04 0.05 0.01 -0.25 -0.33 -0.04 -0.07 -0.10 -0.02 11 1 -0.03 -0.01 -0.08 0.08 0.03 0.29 0.04 0.01 0.14 12 1 0.03 -0.05 0.18 0.04 -0.06 0.23 0.05 -0.07 0.28 13 1 -0.06 0.30 -0.02 -0.07 0.36 -0.02 -0.05 0.28 -0.02 14 1 0.28 -0.13 -0.16 -0.08 0.03 0.05 -0.13 0.06 0.08 15 1 0.03 -0.07 0.40 -0.01 0.03 -0.17 -0.03 0.07 -0.37 16 1 0.03 0.07 -0.40 0.01 0.03 -0.17 -0.03 -0.07 0.37 17 1 0.28 0.13 0.16 0.08 0.03 0.05 -0.13 -0.06 -0.08 18 1 -0.06 -0.30 0.02 0.07 0.36 -0.02 -0.05 -0.28 0.02 19 1 0.03 0.05 -0.18 -0.04 -0.06 0.23 0.05 0.07 -0.28 20 1 0.04 -0.05 -0.01 0.25 -0.33 -0.04 -0.07 0.10 0.02 21 1 -0.03 0.01 0.08 -0.08 0.03 0.29 0.04 -0.01 -0.14 49 50 51 A A A Frequencies -- 3122.9664 3133.1578 3150.4574 Red. masses -- 1.0615 1.0624 1.1037 Frc consts -- 6.0999 6.1446 6.4544 IR Inten -- 59.1277 14.2139 17.4365 Raman Activ -- 8.4605 383.4035 42.9162 Depolar (P) -- 0.7500 0.0226 0.7500 Depolar (U) -- 0.8571 0.0443 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 -0.02 -0.07 2 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.03 0.03 0.02 3 6 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 0.01 0.01 4 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.01 7 6 0.00 -0.01 0.03 0.01 -0.02 0.03 -0.03 0.03 0.02 8 1 -0.06 0.02 0.07 -0.18 0.08 0.24 -0.31 0.13 0.39 9 1 0.06 0.02 0.07 -0.18 -0.08 -0.24 0.31 0.13 0.39 10 1 0.16 0.21 0.03 -0.18 -0.24 -0.03 -0.23 -0.30 -0.03 11 1 -0.11 -0.04 -0.38 0.11 0.04 0.39 -0.07 -0.02 -0.25 12 1 0.06 -0.10 0.38 -0.05 0.07 -0.28 -0.01 0.02 -0.06 13 1 -0.06 0.27 -0.02 0.03 -0.16 0.01 0.02 -0.09 0.01 14 1 -0.07 0.03 0.04 0.03 -0.01 -0.02 -0.05 0.02 0.03 15 1 -0.01 0.02 -0.13 0.01 -0.03 0.17 0.01 -0.01 0.07 16 1 0.01 0.02 -0.13 0.01 0.03 -0.17 -0.01 -0.01 0.07 17 1 0.07 0.03 0.04 0.03 0.01 0.02 0.05 0.02 0.03 18 1 0.06 0.27 -0.02 0.03 0.16 -0.01 -0.02 -0.09 0.01 19 1 -0.06 -0.10 0.38 -0.05 -0.07 0.28 0.01 0.02 -0.06 20 1 -0.16 0.20 0.03 -0.18 0.24 0.03 0.23 -0.30 -0.03 21 1 0.11 -0.04 -0.38 0.11 -0.04 -0.39 0.07 -0.02 -0.25 52 53 54 A A A Frequencies -- 3154.1686 3162.0885 3166.3175 Red. masses -- 1.1021 1.1040 1.1037 Frc consts -- 6.4603 6.5037 6.5194 IR Inten -- 63.2563 60.5653 19.7605 Raman Activ -- 81.8303 31.7810 60.5027 Depolar (P) -- 0.3550 0.7500 0.4505 Depolar (U) -- 0.5239 0.8571 0.6212 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 -0.01 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.03 -0.03 -0.04 3 6 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 0.01 -0.02 4 6 0.04 -0.01 -0.05 -0.02 0.01 0.04 0.01 0.00 -0.02 5 6 0.04 0.01 0.05 0.02 0.01 0.04 0.01 0.00 0.02 6 6 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 -0.01 0.02 7 6 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.03 0.04 8 1 -0.01 0.00 0.02 0.01 -0.01 -0.02 0.05 -0.02 -0.07 9 1 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.05 0.02 0.07 10 1 -0.07 -0.10 -0.01 -0.07 -0.09 -0.01 0.24 0.32 0.03 11 1 -0.04 -0.01 -0.15 0.01 0.00 0.02 0.12 0.04 0.44 12 1 0.00 0.00 -0.01 0.05 -0.07 0.33 0.04 -0.06 0.24 13 1 -0.03 0.15 -0.01 0.08 -0.40 0.01 0.01 -0.07 0.00 14 1 -0.46 0.21 0.24 0.27 -0.13 -0.14 -0.12 0.06 0.07 15 1 0.03 -0.06 0.33 -0.03 0.06 -0.29 0.02 -0.03 0.16 16 1 0.03 0.06 -0.33 0.03 0.06 -0.29 0.02 0.03 -0.16 17 1 -0.46 -0.21 -0.24 -0.27 -0.13 -0.14 -0.12 -0.06 -0.07 18 1 -0.03 -0.15 0.01 -0.08 -0.40 0.01 0.01 0.07 0.00 19 1 0.00 0.00 0.01 -0.05 -0.07 0.33 0.04 0.06 -0.24 20 1 -0.07 0.10 0.01 0.07 -0.09 -0.01 0.24 -0.32 -0.03 21 1 -0.04 0.01 0.15 -0.01 0.00 0.02 0.12 -0.04 -0.44 55 56 57 A A A Frequencies -- 3167.8727 3171.1328 3182.5522 Red. masses -- 1.1039 1.1052 1.1027 Frc consts -- 6.5272 6.5483 6.5808 IR Inten -- 0.2164 40.1539 158.9751 Raman Activ -- 173.7622 63.5691 13.9749 Depolar (P) -- 0.5370 0.7500 0.7500 Depolar (U) -- 0.6988 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.00 0.01 0.04 2 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.02 0.02 0.03 3 6 0.01 -0.05 0.04 0.01 -0.02 0.02 0.01 -0.02 0.02 4 6 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 0.00 0.03 5 6 0.00 0.00 -0.01 0.01 0.00 0.04 0.01 0.00 0.03 6 6 0.01 0.05 -0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.02 7 6 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.03 8 1 0.03 -0.01 -0.04 -0.20 0.08 0.26 0.20 -0.08 -0.25 9 1 0.03 0.01 0.04 0.20 0.08 0.26 -0.20 -0.08 -0.25 10 1 0.15 0.20 0.02 0.13 0.17 0.01 -0.14 -0.18 -0.01 11 1 0.03 0.01 0.11 0.05 0.01 0.17 -0.10 -0.03 -0.37 12 1 -0.07 0.10 -0.44 -0.04 0.06 -0.24 -0.05 0.07 -0.28 13 1 -0.09 0.44 -0.01 -0.04 0.20 -0.01 -0.02 0.12 0.00 14 1 -0.01 0.01 0.01 0.21 -0.10 -0.11 0.12 -0.06 -0.06 15 1 -0.01 0.01 -0.09 -0.03 0.07 -0.36 -0.02 0.05 -0.25 16 1 -0.01 -0.01 0.09 0.03 0.07 -0.36 0.02 0.05 -0.25 17 1 -0.01 -0.01 -0.01 -0.21 -0.10 -0.11 -0.12 -0.06 -0.06 18 1 -0.09 -0.44 0.01 0.04 0.20 -0.01 0.02 0.12 0.00 19 1 -0.07 -0.10 0.44 0.04 0.06 -0.24 0.05 0.07 -0.28 20 1 0.15 -0.20 -0.02 -0.13 0.17 0.01 0.14 -0.18 -0.01 21 1 0.03 -0.01 -0.11 -0.05 0.01 0.17 0.10 -0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 Molecular mass: 98.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 578.62303 640.714451060.85998 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00184 Z 0.00000 0.00184 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14969 0.13518 0.08164 Rotational constants (GHZ): 3.11903 2.81676 1.70121 1 imaginary frequencies ignored. Zero-point vibrational energy 526653.8 (Joules/Mol) 125.87327 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.46 314.98 400.95 464.44 531.19 (Kelvin) 636.95 701.13 1005.12 1034.61 1141.00 1179.44 1192.35 1215.74 1362.87 1370.65 1443.50 1450.80 1457.47 1494.66 1591.90 1621.23 1725.23 1738.66 1750.34 1761.28 1871.52 1871.68 1881.17 1940.65 1966.29 1969.93 1975.31 1987.89 2001.36 2002.78 2150.34 2155.56 2157.94 2159.24 2170.15 2184.37 2195.21 4477.50 4479.37 4485.64 4489.05 4493.11 4493.25 4507.91 4532.80 4538.14 4549.53 4555.62 4557.86 4562.55 4578.98 Zero-point correction= 0.200592 (Hartree/Particle) Thermal correction to Energy= 0.207333 Thermal correction to Enthalpy= 0.208277 Thermal correction to Gibbs Free Energy= 0.170099 Sum of electronic and zero-point Energies= -274.981577 Sum of electronic and thermal Energies= -274.974836 Sum of electronic and thermal Enthalpies= -274.973892 Sum of electronic and thermal Free Energies= -275.012070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.103 26.737 80.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.661 Rotational 0.889 2.981 27.466 Vibrational 128.326 20.775 13.225 Vibration 1 0.606 1.943 3.316 Vibration 2 0.647 1.812 1.968 Vibration 3 0.679 1.713 1.542 Vibration 4 0.708 1.630 1.296 Vibration 5 0.741 1.536 1.083 Vibration 6 0.802 1.377 0.818 Vibration 7 0.843 1.278 0.691 Q Log10(Q) Ln(Q) Total Bot 0.575567D-78 -78.239904 -180.154037 Total V=0 0.106105D+15 14.025736 32.295450 Vib (Bot) 0.671225D-91 -91.173132 -209.933894 Vib (Bot) 1 0.190883D+01 0.280766 0.646488 Vib (Bot) 2 0.903929D+00 -0.043866 -0.101004 Vib (Bot) 3 0.690399D+00 -0.160900 -0.370486 Vib (Bot) 4 0.581366D+00 -0.235550 -0.542375 Vib (Bot) 5 0.493391D+00 -0.306809 -0.706454 Vib (Bot) 6 0.389645D+00 -0.409331 -0.942519 Vib (Bot) 7 0.341046D+00 -0.467187 -1.075737 Vib (V=0) 0.123739D+02 1.092508 2.515593 Vib (V=0) 1 0.247322D+01 0.393263 0.905523 Vib (V=0) 2 0.153300D+01 0.185542 0.427226 Vib (V=0) 3 0.135244D+01 0.131117 0.301909 Vib (V=0) 4 0.126680D+01 0.102709 0.236496 Vib (V=0) 5 0.120245D+01 0.080067 0.184360 Vib (V=0) 6 0.113390D+01 0.054573 0.125659 Vib (V=0) 7 0.110524D+01 0.043456 0.100060 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381964D+08 7.582022 17.458251 Rotational 0.224494D+06 5.351206 12.321606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007594471 0.006167502 0.006167410 2 6 0.010843952 -0.002250942 -0.007329937 3 6 -0.008055042 0.011653221 -0.000925675 4 6 0.002627458 -0.006532014 -0.012612229 5 6 -0.013769591 -0.002515179 0.003565165 6 6 0.008620357 -0.011193762 0.001384375 7 6 -0.008199738 0.004396756 0.009476079 8 1 -0.005939677 0.000990157 -0.002465469 9 1 -0.000216867 -0.005989457 -0.002533529 10 1 -0.004265675 -0.004308159 0.002088004 11 1 -0.003608081 0.004727113 0.003220335 12 1 0.004708058 -0.004517519 -0.002811049 13 1 0.000310176 -0.003437010 0.005337314 14 1 0.004618111 0.000502035 0.004750041 15 1 -0.004735631 0.003617880 0.003765468 16 1 0.005822090 -0.002735809 -0.002883437 17 1 0.003043739 0.005719152 0.001471358 18 1 0.001288149 0.004735096 -0.004039289 19 1 -0.005779798 0.003647176 0.001940840 20 1 -0.000968768 0.000057878 -0.006338058 21 1 0.006062306 -0.002734115 -0.001227717 ------------------------------------------------------------------- Cartesian Forces: Max 0.013769591 RMS 0.005541519 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.007594( 1) 0.006168( 22) 0.006167( 43) 2 C 0.010844( 2) -0.002251( 23) -0.007330( 44) 3 C -0.008055( 3) 0.011653( 24) -0.000926( 45) 4 C 0.002627( 4) -0.006532( 25) -0.012612( 46) 5 C -0.013770( 5) -0.002515( 26) 0.003565( 47) 6 C 0.008620( 6) -0.011194( 27) 0.001384( 48) 7 C -0.008200( 7) 0.004397( 28) 0.009476( 49) 8 H -0.005940( 8) 0.000990( 29) -0.002465( 50) 9 H -0.000217( 9) -0.005989( 30) -0.002534( 51) 10 H -0.004266( 10) -0.004308( 31) 0.002088( 52) 11 H -0.003608( 11) 0.004727( 32) 0.003220( 53) 12 H 0.004708( 12) -0.004518( 33) -0.002811( 54) 13 H 0.000310( 13) -0.003437( 34) 0.005337( 55) 14 H 0.004618( 14) 0.000502( 35) 0.004750( 56) 15 H -0.004736( 15) 0.003618( 36) 0.003765( 57) 16 H 0.005822( 16) -0.002736( 37) -0.002883( 58) 17 H 0.003044( 17) 0.005719( 38) 0.001471( 59) 18 H 0.001288( 18) 0.004735( 39) -0.004039( 60) 19 H -0.005780( 19) 0.003647( 40) 0.001941( 61) 20 H -0.000969( 20) 0.000058( 41) -0.006338( 62) 21 H 0.006062( 21) -0.002734( 42) -0.001228( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.013769591 RMS 0.005541519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- -0.00027 0.00079 0.00289 0.00505 0.00914 Eigenvalues --- 0.01260 0.01299 0.02252 0.03369 0.04203 Eigenvalues --- 0.04233 0.04641 0.04655 0.04906 0.05002 Eigenvalues --- 0.05151 0.05360 0.05695 0.06047 0.06250 Eigenvalues --- 0.06548 0.07110 0.07265 0.09138 0.09231 Eigenvalues --- 0.09656 0.09917 0.11963 0.12430 0.15035 Eigenvalues --- 0.15774 0.16881 0.18201 0.18257 0.18639 Eigenvalues --- 0.21188 0.21272 0.30800 0.32068 0.45145 Eigenvalues --- 0.46441 0.57599 0.59393 0.65762 0.67752 Eigenvalues --- 0.71200 0.75388 0.75772 0.76610 0.79530 Eigenvalues --- 0.80992 0.86244 0.86409 0.89451 0.90143 Eigenvalues --- 0.95205 0.96288 Eigenvalue 1 out of range, new value = 0.000275 Eigenvector: 1 X1 0.10757 Y1 -0.11415 Z1 -0.01830 X2 -0.02257 Y2 0.09709 Z2 -0.02690 X3 -0.05865 Y3 0.01270 Z3 0.04910 X4 0.04736 Y4 -0.02856 Z4 0.01710 X5 0.01456 Y5 -0.05525 Z5 -0.00956 X6 -0.05132 Y6 0.01864 Z6 0.05502 X7 -0.05230 Y7 0.07301 Z7 -0.05103 X8 0.04658 Y8 -0.43700 Z8 -0.14848 X9 0.41649 Y9 -0.13660 Z9 0.15186 X10 -0.16361 Y10 0.20874 Z10 0.04873 X11 0.05334 Y11 0.22286 Z11 -0.19603 X12 -0.08318 Y12 -0.06996 Z12 0.10425 X13 -0.14056 Y13 0.06174 Z13 0.06562 X14 0.08700 Y14 -0.09237 Z14 -0.03852 X15 0.12350 Y15 0.02399 Z15 0.06787 X16 -0.04737 Y16 -0.11486 Z16 -0.07085 X17 0.10373 Y17 -0.07891 Z17 -0.02505 X18 -0.10846 Y18 0.08775 Z18 0.09163 X19 -0.03540 Y19 -0.03115 Z19 0.14301 X20 -0.20293 Y20 0.17698 Z20 0.01692 X21 -0.01151 Y21 0.17028 Z21 -0.24877 Quadratic step=3.123D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.703D-05. Angle between NR and scaled steps= 1.74 degrees. Angle between quadratic step and forces= 77.75 degrees. Linear search not attempted -- first point. TrRot= -0.000044 -0.000037 -0.000038 -0.887705 0.000576 0.888068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.21684 0.00759 0.00000 0.01389 0.01384 -2.20300 Y1 -1.80010 0.00617 0.00000 0.01140 0.01136 -1.78874 Z1 -1.80007 0.00617 0.00000 0.01134 0.01130 -1.78877 X2 -2.20997 0.01084 0.00000 0.02522 0.02627 -2.18370 Y2 -1.83934 -0.00225 0.00000 -0.04250 -0.04383 -1.88318 Z2 1.12685 -0.00733 0.00000 -0.00086 -0.00094 1.12591 X3 0.43100 -0.00806 0.00000 -0.01009 -0.00860 0.42241 Y3 -1.81621 0.01165 0.00000 0.00183 0.00086 -1.81534 Z3 2.38534 -0.00093 0.00000 0.03570 0.03470 2.42003 X4 1.49785 0.00263 0.00000 -0.00835 -0.00770 1.49014 Y4 0.87605 -0.00653 0.00000 -0.00651 -0.00723 0.86882 Z4 2.77774 -0.01261 0.00000 -0.01692 -0.01711 2.76063 X5 2.35325 -0.01377 0.00000 -0.01527 -0.01600 2.33725 Y5 2.25099 -0.00252 0.00000 -0.01260 -0.01194 2.23905 Z5 0.34931 0.00357 0.00000 -0.00225 -0.00214 0.34717 X6 0.33936 0.00862 0.00000 0.02772 0.02614 0.36550 Y6 2.44175 -0.01119 0.00000 0.01243 0.01332 2.45507 Z6 -1.75978 0.00138 0.00000 -0.02149 -0.02056 -1.78034 X7 -0.19534 -0.00820 0.00000 -0.03376 -0.03490 -0.23024 Y7 -0.11370 0.00440 0.00000 0.03542 0.03668 -0.07702 Z7 -3.07994 0.00948 0.00000 -0.00607 -0.00606 -3.08600 X8 -4.08266 -0.00594 0.00000 -0.02070 -0.02118 -4.10384 Y8 -1.19206 0.00099 0.00000 -0.01339 -0.01385 -1.20591 Z8 -2.41507 -0.00247 0.00000 0.02847 0.02938 -2.38569 X9 -1.96516 -0.00022 0.00000 0.01288 0.01327 -1.95189 Y9 -3.71893 -0.00599 0.00000 0.00764 0.00802 -3.71091 Z9 -2.49577 -0.00253 0.00000 -0.03460 -0.03558 -2.53135 X10 -3.22161 -0.00427 0.00000 0.02749 0.02938 -3.19223 Y10 -3.52515 -0.00431 0.00000 -0.07493 -0.07689 -3.60204 Z10 1.72896 0.00209 0.00000 -0.02489 -0.02538 1.70358 X11 -3.28159 -0.00361 0.00000 -0.02628 -0.02553 -3.30712 Y11 -0.23362 0.00473 0.00000 -0.07027 -0.07235 -0.30597 Z11 1.83213 0.00322 0.00000 0.04490 0.04592 1.87806 X12 1.75324 0.00471 0.00000 0.02526 0.02682 1.78005 Y12 -2.95228 -0.00452 0.00000 -0.05951 -0.05952 -3.01181 Z12 1.29505 -0.00281 0.00000 0.10137 0.09934 1.39439 X13 0.27027 0.00031 0.00000 -0.03688 -0.03439 0.23588 Y13 -2.69822 -0.00344 0.00000 0.03974 0.03786 -2.66035 Z13 4.23605 0.00534 0.00000 0.07208 0.07077 4.30681 X14 3.11477 0.00462 0.00000 -0.00759 -0.00644 3.10833 Y14 0.76431 0.00050 0.00000 0.02871 0.02799 0.79230 Z14 4.04474 0.00475 0.00000 0.01563 0.01482 4.05956 X15 0.07165 -0.00474 0.00000 -0.02650 -0.02593 0.04573 Y15 2.01200 0.00362 0.00000 0.00601 0.00433 2.01633 Z15 3.72977 0.00377 0.00000 -0.01116 -0.01031 3.71945 X16 4.01165 0.00582 0.00000 0.00009 -0.00057 4.01108 Y16 1.30358 -0.00274 0.00000 -0.02737 -0.02576 1.27783 Z16 -0.41418 -0.00288 0.00000 -0.01027 -0.01119 -0.42537 X17 2.94021 0.00304 0.00000 0.03199 0.03076 2.97096 Y17 4.15223 0.00572 0.00000 -0.00871 -0.00806 4.14417 Z17 0.87179 0.00147 0.00000 0.00429 0.00502 0.87682 X18 1.03991 0.00129 0.00000 0.08347 0.08090 1.12081 Y18 3.76212 0.00474 0.00000 -0.00206 -0.00025 3.76186 Z18 -3.17214 -0.00404 0.00000 -0.03442 -0.03318 -3.20532 X19 -1.40169 -0.00578 0.00000 0.02588 0.02423 -1.37746 Y19 3.23774 0.00365 0.00000 0.10102 0.10096 3.33870 Z19 -1.00955 0.00194 0.00000 -0.06001 -0.05805 -1.06760 X20 -0.81540 -0.00097 0.00000 -0.07341 -0.07539 -0.89079 Y20 0.24728 0.00006 0.00000 0.03719 0.03907 0.28635 Z20 -5.00688 -0.00634 0.00000 -0.01264 -0.01223 -5.01911 X21 1.57057 0.00606 0.00000 -0.01414 -0.01498 1.55560 Y21 -1.15563 -0.00273 0.00000 0.03723 0.03923 -1.11640 Z21 -3.22156 -0.00123 0.00000 -0.07741 -0.07851 -3.30007 Item Value Threshold Converged? Maximum Force 0.013770 0.000450 NO RMS Force 0.005542 0.000300 NO Maximum Displacement 0.100960 0.001800 NO RMS Displacement 0.037788 0.001200 NO Predicted change in Energy=-1.402202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H14|PCUSER|18-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cycloheptane||0,1|C,-1.17310213,-0 .9525732941,-0.9525573349|C,-1.1694648161,-0.9733388371,0.5963036322|C ,0.2280762896,-0.9610964007,1.2622655534|C,0.7926262126,0.4635865146,1 .4699140691|C,1.2452859983,1.1911705786,0.1848460191|C,0.1795804605,1. 2921203428,-0.931235323|C,-0.1033688977,-0.0601659327,-1.6298314429|H, -2.1604516402,-0.6308107323,-1.278000722|H,-1.0399188891,-1.9679716772 ,-1.3207041121|H,-1.7048028603,-1.8654302305,0.9149236583|H,-1.7365400 687,-0.1236269197,0.9695232415|H,0.9277723536,-1.562281484,0.685311009 8|H,0.143021743,-1.4278364128,2.2416198158|H,1.6482657299,0.4044553691 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718,-0.00194084,0.00096877,-0.00005788,0.00633806,-0.00606231,0.002734 11,0.00122772|||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 1 hours 29 minutes 40.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 01:13:16 2010.