Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2140. 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 18-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; ------------ Cycloheptene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15249 -0.91749 -0.82443 C -1.13922 -0.94911 0.70246 C 0.28291 -0.93309 1.31765 C 0.98456 0.44248 1.25907 C 1.32871 0.94637 -0.16065 C 0.09325 1.26585 -1.03971 C -0.62711 0.02669 -1.56707 H -1.6421 -1.75573 -1.30567 H -1.64929 -1.84951 1.03688 H -1.70213 -0.10192 1.09511 H 0.90045 -1.68005 0.82251 H 0.20453 -1.22455 2.36366 H 1.90948 0.37655 1.82957 H 0.35788 1.18155 1.75536 H 1.95425 0.2138 -0.66712 H 1.91855 1.85578 -0.05919 H 0.41843 1.86656 -1.88596 H -0.59959 1.87952 -0.46338 H -0.69417 -0.05215 -2.64561 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 -1.152485 -0.917495 -0.824430 2 6 0 -1.139222 -0.949114 0.702455 3 6 0 0.282911 -0.933090 1.317650 4 6 0 0.984557 0.442480 1.259065 5 6 0 1.328714 0.946370 -0.160647 6 6 0 0.093254 1.265850 -1.039713 7 6 0 -0.627109 0.026688 -1.567075 8 1 0 -1.642104 -1.755732 -1.305667 9 1 0 -1.649289 -1.849509 1.036883 10 1 0 -1.702128 -0.101916 1.095107 11 1 0 0.900448 -1.680045 0.822507 12 1 0 0.204529 -1.224547 2.363662 13 1 0 1.909480 0.376549 1.829569 14 1 0 0.357879 1.181552 1.755360 15 1 0 1.954252 0.213805 -0.667118 16 1 0 1.918549 1.855782 -0.059190 17 1 0 0.418428 1.866558 -1.885959 18 1 0 -0.599585 1.879521 -0.463375 19 1 0 -0.694171 -0.052155 -2.645612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527270 0.000000 3 C 2.578588 1.549576 0.000000 4 C 3.279853 2.599382 1.545293 0.000000 5 C 3.173476 3.229321 2.609873 1.545294 0.000000 6 C 2.522936 3.075747 3.229314 2.599373 1.549576 7 C 1.311115 2.522938 3.173476 3.279850 2.578584 8 H 1.083493 2.221728 3.356220 4.278941 4.175905 9 H 2.140082 1.087530 2.156862 3.498532 4.256703 10 H 2.156826 1.090313 2.163505 2.746184 3.444100 11 H 2.740150 2.170006 1.088330 2.168588 2.836910 12 H 3.478462 2.154330 1.088683 2.146522 3.514087 13 H 4.253691 3.510321 2.150102 1.088717 2.150104 14 H 3.652741 2.808854 2.160769 1.088697 2.160768 15 H 3.310046 3.577387 2.836909 2.168590 1.088330 16 H 4.208077 4.218710 3.514087 2.146523 1.088683 17 H 3.368318 4.129671 4.256702 3.498525 2.156865 18 H 2.873909 3.106694 3.444071 2.746159 2.163504 19 H 2.067745 3.494590 4.175905 4.278936 3.356213 6 7 8 9 10 6 C 0.000000 7 C 1.527271 0.000000 8 H 3.494589 2.067745 0.000000 9 H 4.129670 3.368318 2.344438 0.000000 10 H 3.106709 2.873920 2.915892 1.749361 0.000000 11 H 3.577391 3.310056 3.316537 2.564339 3.055848 12 H 4.218699 4.208076 4.142002 2.363803 2.550465 13 H 3.510315 4.253690 5.195197 4.271829 3.716460 14 H 2.808838 3.652737 4.690144 3.705707 2.515324 15 H 2.170009 2.740138 4.149770 4.488474 4.071146 16 H 2.154332 3.478459 5.222546 5.259281 4.274844 17 H 1.087530 2.140084 4.207555 5.160196 4.154324 18 H 1.090313 2.156826 3.874450 4.154313 2.751465 19 H 2.221730 1.083493 2.365630 4.207554 3.874459 11 12 13 14 15 11 H 0.000000 12 H 1.751268 0.000000 13 H 2.502379 2.399087 0.000000 14 H 3.058323 2.486536 1.749572 0.000000 15 H 2.629858 3.783651 2.502387 3.058324 0.000000 16 H 3.783649 4.277441 2.399088 2.486538 1.751269 17 H 4.488489 5.259274 4.271828 3.705686 2.564356 18 H 4.071130 4.274807 3.716440 2.515290 3.055847 19 H 4.149782 5.222546 5.195193 4.690138 3.316521 16 17 18 19 16 H 0.000000 17 H 2.363803 0.000000 18 H 2.550476 1.749361 0.000000 19 H 4.141993 2.344442 2.915900 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 1.545412 0.655396 -0.178496 2 6 0 0.429731 1.537831 0.377487 3 6 0 -0.947333 1.305034 -0.293845 4 6 0 -1.652536 0.000169 0.139685 5 6 0 -0.947602 -1.304839 -0.293853 6 6 0 0.429407 -1.537915 0.377494 7 6 0 1.545274 -0.655719 -0.178496 8 1 0 2.392573 1.182564 -0.600834 9 1 0 0.708396 2.580026 0.240019 10 1 0 0.329825 1.375712 1.451041 11 1 0 -0.829448 1.315018 -1.375725 12 1 0 -1.597565 2.138884 -0.034762 13 1 0 -2.656252 0.000274 -0.282046 14 1 0 -1.763645 0.000176 1.222698 15 1 0 -0.829708 -1.314840 -1.375732 16 1 0 -1.598007 -2.138557 -0.034782 17 1 0 0.707858 -2.580170 0.240050 18 1 0 0.329525 -1.375754 1.451045 19 1 0 2.392323 -1.183066 -0.600835 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2050657 3.1095268 1.7655253 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.920406252014 1.238518883448 -0.337308541228 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 2.920406252014 1.238518883448 -0.337308541228 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 2.920406252014 1.238518883448 -0.337308541228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.920406252014 1.238518883448 -0.337308541228 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.812073009355 2.906079663484 0.713346539482 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 0.812073009355 2.906079663484 0.713346539482 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 0.812073009355 2.906079663484 0.713346539482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.812073009355 2.906079663484 0.713346539482 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.790199973138 2.466156009590 -0.555286337093 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 -1.790199973138 2.466156009590 -0.555286337093 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 -1.790199973138 2.466156009590 -0.555286337093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.790199973138 2.466156009590 -0.555286337093 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.122839832085 0.000318484360 0.263966994685 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 -3.122839832085 0.000318484360 0.263966994685 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 -3.122839832085 0.000318484360 0.263966994685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.122839832085 0.000318484360 0.263966994685 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.790707701467 -2.465788510295 -0.555301771718 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 -1.790707701467 -2.465788510295 -0.555301771718 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 -1.790707701467 -2.465788510295 -0.555301771718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.790707701467 -2.465788510295 -0.555301771718 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.811461421420 -2.906238875569 0.713361221003 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 0.811461421420 -2.906238875569 0.713361221003 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 0.811461421420 -2.906238875569 0.713361221003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.811461421420 -2.906238875569 0.713361221003 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 2.920145555424 -1.239129665285 -0.337307692471 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 2.920145555424 -1.239129665285 -0.337307692471 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 2.920145555424 -1.239129665285 -0.337307692471 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 2.920145555424 -1.239129665285 -0.337307692471 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 4.521308169972 2.234721799842 -1.135410779592 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 4.521308169972 2.234721799842 -1.135410779592 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 1.338673548718 4.875542569948 0.453570411820 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 1.338673548718 4.875542569948 0.453570411820 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 0.623279068515 2.599718149893 2.742070396129 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 0.623279068515 2.599718149893 2.742070396129 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -1.567428986183 2.485024559788 -2.599743809710 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 -1.567428986183 2.485024559788 -2.599743809710 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.018959426780 4.041904342452 -0.065690729839 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 -3.018959426780 4.041904342452 -0.065690729839 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.019588776425 0.000518658080 -0.532989883334 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 -5.019588776425 0.000518658080 -0.532989883334 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.332805224076 0.000332472976 2.310564611360 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 -3.332805224076 0.000332472976 2.310564611360 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -1.567920914393 -2.484687236065 -2.599757452119 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 -1.567920914393 -2.484687236065 -2.599757452119 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -3.019794744130 -4.041287906153 -0.065727997391 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 -3.019794744130 -4.041287906153 -0.065727997391 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 1.337657166467 -4.875815032259 0.453628130583 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 1.337657166467 -4.875815032259 0.453628130583 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 49 S 3 bf 126 - 126 0.622712497107 -2.599797685424 2.742077450031 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 0.622712497107 -2.599797685424 2.742077450031 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 51 S 3 bf 128 - 128 4.520835232066 -2.235670631478 -1.135412823893 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 4.520835232066 -2.235670631478 -1.135412823893 0.1612777588D+00 0.1000000000D+01 There are 129 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7492326909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 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) 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) 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) = -273.953357339 A.U. after 12 cycles Convg = 0.7527D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 68.89 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17726 -10.17725 -10.17461 -10.17460 -10.17354 Alpha occ. eigenvalues -- -10.17041 -10.16937 -0.81628 -0.75384 -0.75016 Alpha occ. eigenvalues -- -0.64869 -0.62968 -0.55841 -0.50896 -0.48379 Alpha occ. eigenvalues -- -0.45247 -0.42169 -0.42076 -0.39870 -0.39520 Alpha occ. eigenvalues -- -0.35466 -0.35048 -0.32498 -0.31888 -0.31394 Alpha occ. eigenvalues -- -0.30054 -0.23572 Alpha virt. eigenvalues -- 0.03067 0.08702 0.11779 0.12807 0.14105 Alpha virt. eigenvalues -- 0.15782 0.16837 0.17243 0.18194 0.19215 Alpha virt. eigenvalues -- 0.19755 0.21263 0.21544 0.21882 0.23572 Alpha virt. eigenvalues -- 0.25028 0.28254 0.31082 0.34078 0.42223 Alpha virt. eigenvalues -- 0.49036 0.52067 0.53391 0.54601 0.54891 Alpha virt. eigenvalues -- 0.58298 0.58795 0.62575 0.63941 0.65329 Alpha virt. eigenvalues -- 0.67468 0.69189 0.69699 0.71005 0.74474 Alpha virt. eigenvalues -- 0.80543 0.82145 0.83365 0.86103 0.86983 Alpha virt. eigenvalues -- 0.88190 0.89035 0.89417 0.90571 0.94620 Alpha virt. eigenvalues -- 0.94996 0.95190 0.95841 0.98491 0.99249 Alpha virt. eigenvalues -- 1.01481 1.09891 1.10208 1.14972 1.15639 Alpha virt. eigenvalues -- 1.32164 1.39915 1.40104 1.49105 1.51273 Alpha virt. eigenvalues -- 1.54366 1.56528 1.67130 1.68420 1.77202 Alpha virt. eigenvalues -- 1.77819 1.80426 1.87529 1.87597 1.88634 Alpha virt. eigenvalues -- 1.90751 1.92179 1.99023 2.01119 2.05156 Alpha virt. eigenvalues -- 2.10666 2.12033 2.16532 2.21283 2.28400 Alpha virt. eigenvalues -- 2.33050 2.35122 2.37058 2.37295 2.37768 Alpha virt. eigenvalues -- 2.41767 2.46909 2.54636 2.59449 2.63085 Alpha virt. eigenvalues -- 2.67255 2.68331 2.74315 2.84617 3.01544 Alpha virt. eigenvalues -- 4.09380 4.20342 4.22382 4.41291 4.43793 Alpha virt. eigenvalues -- 4.53820 4.60642 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17726 -10.17725 -10.17461 -10.17460 -10.17354 1 1 C 1S 0.01005 0.01093 -0.00147 0.00106 0.00060 2 2S 0.00040 0.00031 -0.00023 0.00026 0.00018 3 2PX 0.00001 0.00013 0.00012 -0.00010 -0.00004 4 2PY -0.00010 0.00000 0.00003 0.00003 -0.00005 5 2PZ -0.00001 -0.00007 -0.00001 0.00006 -0.00001 6 3S 0.00351 0.00297 0.00034 -0.00051 -0.00062 7 3PX -0.00270 -0.00125 -0.00033 0.00046 0.00060 8 3PY 0.00205 0.00079 -0.00008 -0.00011 0.00013 9 3PZ 0.00114 0.00052 0.00016 -0.00034 -0.00019 10 4XX -0.00022 -0.00026 -0.00003 0.00001 -0.00001 11 4YY -0.00032 -0.00023 -0.00005 0.00009 0.00005 12 4ZZ -0.00018 -0.00030 -0.00009 0.00009 0.00008 13 4XY 0.00014 0.00010 -0.00003 -0.00001 0.00002 14 4XZ 0.00005 0.00001 0.00002 -0.00002 0.00002 15 4YZ -0.00010 -0.00007 0.00005 -0.00005 -0.00001 16 2 C 1S 0.70798 0.69533 -0.02525 0.02487 0.00352 17 2S 0.03612 0.03505 -0.00138 0.00156 -0.00014 18 2PX 0.00000 0.00001 0.00004 -0.00002 0.00014 19 2PY -0.00016 0.00002 -0.00001 -0.00005 0.00016 20 2PZ 0.00002 -0.00002 0.00006 0.00000 0.00000 21 3S -0.01665 -0.01294 0.00332 -0.00436 0.00076 22 3PX -0.00010 -0.00002 -0.00146 0.00211 -0.00012 23 3PY 0.00174 0.00035 0.00020 0.00064 -0.00097 24 3PZ 0.00101 0.00061 -0.00059 0.00064 0.00010 25 4XX -0.00635 -0.00637 0.00001 0.00006 -0.00011 26 4YY -0.00619 -0.00630 0.00013 -0.00008 -0.00011 27 4ZZ -0.00624 -0.00627 0.00010 -0.00008 -0.00013 28 4XY 0.00005 0.00003 -0.00001 -0.00005 0.00001 29 4XZ -0.00004 -0.00003 -0.00011 0.00010 0.00004 30 4YZ -0.00011 -0.00004 -0.00003 -0.00002 -0.00002 31 3 C 1S 0.02499 0.02507 0.69869 -0.69877 -0.09213 32 2S 0.00092 0.00122 0.03508 -0.03562 -0.00490 33 2PX 0.00002 -0.00003 0.00003 -0.00006 -0.00002 34 2PY 0.00001 0.00002 0.00011 0.00019 0.00003 35 2PZ 0.00003 -0.00006 0.00005 0.00000 -0.00004 36 3S 0.00403 0.00167 -0.01264 0.01547 0.00642 37 3PX 0.00200 0.00134 -0.00042 0.00092 -0.00110 38 3PY -0.00001 0.00077 -0.00014 -0.00129 -0.00213 39 3PZ 0.00052 0.00038 -0.00069 0.00069 0.00050 40 4XX -0.00047 -0.00041 -0.00638 0.00620 0.00058 41 4YY -0.00037 -0.00034 -0.00638 0.00618 0.00055 42 4ZZ -0.00036 -0.00034 -0.00632 0.00610 0.00069 43 4XY -0.00008 -0.00003 -0.00008 0.00005 -0.00011 44 4XZ -0.00008 -0.00012 -0.00005 0.00004 0.00005 45 4YZ -0.00006 0.00001 0.00005 -0.00006 0.00009 46 4 C 1S 0.00000 -0.00050 0.13007 0.00057 0.98452 47 2S 0.00000 -0.00050 0.00624 0.00003 0.04991 48 2PX 0.00000 -0.00020 -0.00008 0.00000 0.00011 49 2PY -0.00017 0.00000 0.00000 0.00002 0.00000 50 2PZ 0.00000 -0.00005 0.00004 0.00000 0.00003 51 3S 0.00002 0.00232 0.00362 0.00002 -0.02094 52 3PX 0.00001 0.00110 0.00140 0.00001 -0.00177 53 3PY 0.00030 0.00000 0.00001 -0.00317 0.00000 54 3PZ 0.00000 0.00017 -0.00035 0.00000 0.00055 55 4XX 0.00000 -0.00013 -0.00142 -0.00001 -0.00875 56 4YY 0.00000 -0.00016 -0.00167 -0.00001 -0.00884 57 4ZZ 0.00000 -0.00018 -0.00135 -0.00001 -0.00869 58 4XY 0.00000 0.00000 0.00000 0.00009 0.00000 59 4XZ 0.00000 0.00001 0.00008 0.00000 0.00009 60 4YZ -0.00003 0.00000 0.00000 -0.00015 0.00000 61 5 C 1S -0.02454 0.02551 0.69254 0.70487 -0.09214 62 2S -0.00090 0.00124 0.03477 0.03593 -0.00490 63 2PX -0.00002 -0.00003 0.00003 0.00006 -0.00002 64 2PY 0.00001 -0.00002 -0.00011 0.00018 -0.00003 65 2PZ -0.00003 -0.00006 0.00005 0.00000 -0.00004 66 3S -0.00400 0.00174 -0.01250 -0.01558 0.00642 67 3PX -0.00198 0.00138 -0.00041 -0.00092 -0.00110 68 3PY -0.00003 -0.00077 0.00016 -0.00129 0.00213 69 3PZ -0.00052 0.00039 -0.00068 -0.00070 0.00050 70 4XX 0.00047 -0.00042 -0.00633 -0.00626 0.00058 71 4YY 0.00037 -0.00035 -0.00632 -0.00624 0.00055 72 4ZZ 0.00036 -0.00034 -0.00627 -0.00616 0.00069 73 4XY -0.00008 0.00003 0.00008 0.00005 0.00011 74 4XZ 0.00007 -0.00012 -0.00005 -0.00004 0.00005 75 4YZ -0.00006 -0.00001 -0.00005 -0.00006 -0.00009 76 6 C 1S -0.69547 0.70784 -0.02503 -0.02509 0.00352 77 2S -0.03549 0.03569 -0.00137 -0.00157 -0.00014 78 2PX 0.00000 0.00001 0.00004 0.00002 0.00014 79 2PY -0.00016 -0.00001 0.00001 -0.00005 -0.00016 80 2PZ -0.00002 -0.00002 0.00006 0.00001 0.00000 81 3S 0.01641 -0.01323 0.00328 0.00439 0.00076 82 3PX 0.00010 -0.00002 -0.00144 -0.00212 -0.00012 83 3PY 0.00174 -0.00038 -0.00021 0.00064 0.00097 84 3PZ -0.00100 0.00062 -0.00059 -0.00065 0.00010 85 4XX 0.00623 -0.00648 0.00001 -0.00006 -0.00011 86 4YY 0.00607 -0.00641 0.00013 0.00008 -0.00011 87 4ZZ 0.00613 -0.00638 0.00010 0.00008 -0.00013 88 4XY 0.00005 -0.00003 0.00001 -0.00005 -0.00001 89 4XZ 0.00003 -0.00003 -0.00011 -0.00010 0.00004 90 4YZ -0.00011 0.00004 0.00003 -0.00002 0.00002 91 7 C 1S -0.00985 0.01110 -0.00146 -0.00107 0.00060 92 2S -0.00039 0.00031 -0.00023 -0.00026 0.00018 93 2PX -0.00001 0.00013 0.00012 0.00010 -0.00004 94 2PY -0.00010 0.00000 -0.00003 0.00003 0.00005 95 2PZ 0.00001 -0.00007 -0.00001 -0.00006 -0.00001 96 3S -0.00345 0.00303 0.00033 0.00051 -0.00062 97 3PX 0.00267 -0.00130 -0.00033 -0.00046 0.00060 98 3PY 0.00203 -0.00082 0.00008 -0.00010 -0.00013 99 3PZ -0.00113 0.00054 0.00015 0.00034 -0.00019 100 4XX 0.00021 -0.00027 -0.00003 -0.00001 -0.00001 101 4YY 0.00032 -0.00023 -0.00005 -0.00009 0.00005 102 4ZZ 0.00017 -0.00030 -0.00009 -0.00009 0.00008 103 4XY 0.00013 -0.00010 0.00003 -0.00001 -0.00002 104 4XZ -0.00005 0.00001 0.00002 0.00002 0.00002 105 4YZ -0.00010 0.00007 -0.00005 -0.00005 0.00001 106 8 H 1S -0.00005 -0.00011 0.00004 -0.00004 -0.00002 107 2S 0.00014 0.00023 0.00016 -0.00013 -0.00025 108 9 H 1S 0.00006 0.00003 -0.00013 0.00009 0.00003 109 2S 0.00176 0.00201 -0.00029 -0.00001 0.00061 110 10 H 1S 0.00016 0.00000 -0.00006 0.00022 -0.00012 111 2S 0.00230 0.00183 -0.00012 0.00015 -0.00027 112 11 H 1S -0.00024 -0.00006 -0.00004 -0.00014 -0.00022 113 2S -0.00011 0.00004 0.00177 -0.00228 -0.00026 114 12 H 1S -0.00010 -0.00008 0.00001 -0.00006 -0.00013 115 2S 0.00002 -0.00003 0.00225 -0.00154 -0.00037 116 13 H 1S 0.00000 -0.00005 -0.00015 0.00000 0.00005 117 2S 0.00001 0.00056 0.00033 0.00000 0.00257 118 14 H 1S 0.00000 -0.00012 -0.00029 0.00000 0.00015 119 2S 0.00000 -0.00053 0.00032 0.00000 0.00300 120 15 H 1S 0.00024 -0.00006 -0.00004 0.00014 -0.00022 121 2S 0.00011 0.00003 0.00175 0.00230 -0.00026 122 16 H 1S 0.00010 -0.00008 0.00001 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-0.01197 0.00128 0.01259 104 4XZ 0.00358 -0.00731 -0.00326 0.00823 0.00238 105 4YZ -0.00085 0.00174 0.01265 -0.00068 0.00728 106 8 H 1S 0.01405 -0.02951 -0.01500 -0.03728 0.00747 107 2S 0.01794 -0.03317 -0.04135 -0.07882 0.02037 108 9 H 1S -0.00897 0.01975 -0.00408 0.02711 0.00491 109 2S -0.01237 0.02756 -0.01790 0.04524 0.01494 110 10 H 1S 0.00332 -0.00616 -0.01568 -0.00912 -0.04224 111 2S 0.00344 -0.00615 -0.02845 -0.01488 -0.05438 112 11 H 1S -0.00032 0.00005 0.00132 -0.00048 0.00627 113 2S 0.00032 -0.00092 -0.01336 -0.00218 -0.02157 114 12 H 1S 0.00066 -0.00110 -0.00773 -0.00163 -0.01474 115 2S 0.00086 -0.00247 -0.01542 0.00262 -0.04027 116 13 H 1S 0.00080 -0.00178 0.00367 -0.00010 0.00126 117 2S 0.00267 -0.00630 0.00878 -0.00830 0.00238 118 14 H 1S -0.00047 0.00116 -0.00161 0.00192 0.00174 119 2S -0.00018 -0.00064 -0.00161 0.00410 -0.01017 120 15 H 1S 0.00437 -0.01262 0.02173 0.00937 0.00397 121 2S 0.00537 -0.01321 0.02067 0.00769 -0.02557 122 16 H 1S -0.00849 0.01904 -0.02827 -0.01693 0.00807 123 2S -0.01140 0.02741 -0.06046 -0.01978 -0.00286 124 17 H 1S 0.00907 -0.01925 0.01006 0.03444 -0.00571 125 2S 0.01021 -0.02025 0.02205 0.06156 -0.00882 126 18 H 1S 0.00810 -0.02231 0.02375 0.00906 -0.01838 127 2S 0.01253 -0.02824 0.04247 0.00774 -0.05330 128 19 H 1S -0.05969 0.11349 0.20664 -0.13244 -0.10260 129 2S -0.01241 0.02763 0.19275 -0.11673 -0.09588 96 97 98 99 100 96 3S 0.22960 97 3PX -0.00181 0.06887 98 3PY -0.02022 0.00057 0.04755 99 3PZ -0.00769 0.04972 0.00322 0.13685 100 4XX -0.00072 0.00190 -0.00384 -0.00032 0.00105 101 4YY -0.00237 -0.00075 0.00252 0.00036 -0.00043 102 4ZZ -0.00869 -0.00048 -0.00007 -0.00079 0.00036 103 4XY -0.00418 -0.00200 0.00149 0.00585 -0.00020 104 4XZ -0.00633 -0.00102 0.00285 0.00136 -0.00032 105 4YZ 0.00141 0.00598 -0.00063 0.00676 0.00024 106 8 H 1S -0.04321 0.00167 -0.00315 -0.00022 0.00072 107 2S -0.04048 -0.00515 -0.01481 0.00354 0.00217 108 9 H 1S 0.05403 0.00243 0.02487 0.00057 -0.00097 109 2S 0.05893 -0.00335 0.02854 0.00513 -0.00190 110 10 H 1S -0.02450 -0.01008 -0.00887 -0.03603 -0.00003 111 2S -0.02155 -0.01801 -0.00942 -0.04527 -0.00005 112 11 H 1S -0.00009 -0.00112 -0.00370 0.00470 0.00004 113 2S -0.00212 -0.01030 -0.00378 -0.01675 -0.00030 114 12 H 1S -0.00639 -0.00445 -0.00199 -0.01476 -0.00037 115 2S -0.00891 -0.01208 -0.00240 -0.03159 -0.00055 116 13 H 1S -0.00840 0.00498 0.00367 0.00351 0.00102 117 2S -0.01385 0.00814 0.00205 0.00532 0.00210 118 14 H 1S 0.00314 0.00066 -0.00095 -0.00025 -0.00071 119 2S 0.00083 -0.00154 0.00087 -0.00943 -0.00088 120 15 H 1S -0.01401 0.01385 0.01241 0.00025 -0.00064 121 2S -0.01252 0.00689 0.01142 -0.02004 -0.00102 122 16 H 1S 0.04406 -0.02201 -0.01563 0.00672 -0.00181 123 2S 0.05227 -0.03647 -0.01551 -0.00586 -0.00252 124 17 H 1S -0.05188 0.00101 -0.00156 -0.00148 -0.00390 125 2S -0.04618 0.00428 0.00457 -0.00126 -0.00512 126 18 H 1S -0.01663 0.00504 0.01908 -0.02169 0.00060 127 2S -0.01563 0.00566 0.01513 -0.03869 0.00021 128 19 H 1S 0.09683 0.06578 -0.05296 -0.03332 0.00738 129 2S 0.02824 0.05784 -0.04097 -0.02968 0.00750 101 102 103 104 105 101 4YY 0.00092 102 4ZZ -0.00001 0.00080 103 4XY 0.00026 0.00001 0.00148 104 4XZ 0.00033 0.00009 0.00032 0.00051 105 4YZ -0.00012 -0.00018 -0.00037 -0.00002 0.00091 106 8 H 1S 0.00288 0.00081 0.00935 0.00006 -0.00459 107 2S -0.00001 0.00169 0.00976 -0.00032 -0.00478 108 9 H 1S -0.00125 -0.00050 0.00100 0.00045 -0.00061 109 2S -0.00079 -0.00095 0.00193 0.00072 -0.00103 110 10 H 1S -0.00035 0.00091 0.00073 -0.00047 -0.00101 111 2S -0.00061 0.00126 0.00149 -0.00073 -0.00263 112 11 H 1S -0.00025 0.00011 0.00100 0.00024 0.00018 113 2S -0.00028 0.00051 0.00093 0.00005 -0.00126 114 12 H 1S 0.00044 0.00019 -0.00129 -0.00017 0.00022 115 2S 0.00073 0.00022 -0.00274 -0.00016 -0.00026 116 13 H 1S -0.00068 -0.00019 0.00045 -0.00020 0.00048 117 2S -0.00148 -0.00002 0.00045 -0.00051 0.00083 118 14 H 1S 0.00031 0.00019 0.00003 0.00035 0.00005 119 2S 0.00000 0.00067 -0.00026 0.00006 -0.00058 120 15 H 1S -0.00074 0.00113 -0.00075 0.00071 0.00021 121 2S -0.00082 0.00189 -0.00212 -0.00012 -0.00112 122 16 H 1S 0.00017 0.00018 -0.00005 -0.00093 -0.00131 123 2S 0.00021 0.00009 0.00043 -0.00105 -0.00298 124 17 H 1S 0.00861 -0.00121 0.00385 0.00255 -0.00169 125 2S 0.00811 -0.00123 0.00144 0.00348 -0.00044 126 18 H 1S -0.00244 0.00487 -0.00211 -0.00481 -0.00417 127 2S -0.00281 0.00490 -0.00494 -0.00385 -0.00326 128 19 H 1S -0.00509 -0.00254 -0.01243 -0.00774 0.00616 129 2S -0.00468 0.00045 -0.01195 -0.00558 0.00591 106 107 108 109 110 106 8 H 1S 0.21813 107 2S 0.17717 0.16451 108 9 H 1S -0.02402 -0.02473 0.21758 109 2S -0.02350 -0.02334 0.17480 0.15765 110 10 H 1S 0.01386 0.02760 -0.02331 -0.04757 0.21507 111 2S 0.03007 0.04219 -0.04819 -0.05210 0.17145 112 11 H 1S 0.00282 0.00671 -0.00853 -0.00611 0.02614 113 2S 0.01045 0.01415 -0.00881 -0.00641 0.05113 114 12 H 1S -0.00613 -0.01464 -0.01935 -0.01933 -0.00883 115 2S -0.01689 -0.02744 -0.01916 -0.01858 -0.00605 116 13 H 1S 0.00247 0.00547 -0.00998 -0.02328 0.00444 117 2S 0.00702 0.01203 -0.02380 -0.03823 0.01033 118 14 H 1S -0.00264 -0.00541 0.00438 0.00817 -0.00212 119 2S -0.00082 -0.00295 -0.00018 0.00163 0.01517 120 15 H 1S -0.00267 -0.00562 -0.00083 -0.00367 -0.00116 121 2S -0.00421 -0.00816 -0.00063 -0.00359 0.00620 122 16 H 1S 0.00320 0.00747 0.00248 0.00629 0.00130 123 2S 0.00611 0.01268 0.00624 0.01240 0.00302 124 17 H 1S -0.00858 -0.01989 -0.00190 -0.00252 0.00201 125 2S -0.02130 -0.03297 -0.00252 -0.00135 0.00169 126 18 H 1S -0.00042 -0.00440 0.00201 0.00169 0.00168 127 2S -0.00402 -0.00905 -0.00324 -0.00539 0.01258 128 19 H 1S -0.02771 -0.03239 -0.00858 -0.02130 -0.00042 129 2S -0.03239 -0.03825 -0.01989 -0.03297 -0.00440 111 112 113 114 115 111 2S 0.15842 112 11 H 1S 0.04986 0.21548 113 2S 0.07461 0.17258 0.16180 114 12 H 1S -0.00881 -0.02414 -0.04772 0.21721 115 2S -0.00529 -0.04999 -0.05145 0.17868 0.16774 116 13 H 1S -0.00224 -0.01203 -0.01398 -0.01667 -0.01654 117 2S 0.00187 -0.01066 -0.01233 -0.01651 -0.01645 118 14 H 1S 0.01592 0.02720 0.05129 -0.01260 -0.01176 119 2S 0.03434 0.05147 0.07542 -0.01279 -0.01065 120 15 H 1S 0.00459 -0.00134 0.01429 0.00355 0.00718 121 2S 0.01692 0.01429 0.03276 0.00022 0.00471 122 16 H 1S 0.00330 0.00355 0.00022 -0.00953 -0.02160 123 2S 0.00736 0.00718 0.00471 -0.02160 -0.03308 124 17 H 1S -0.00324 -0.00083 -0.00063 0.00248 0.00624 125 2S -0.00539 -0.00367 -0.00359 0.00629 0.01240 126 18 H 1S 0.01258 -0.00116 0.00620 0.00130 0.00302 127 2S 0.02351 0.00459 0.01692 0.00330 0.00736 128 19 H 1S -0.00402 -0.00267 -0.00421 0.00320 0.00611 129 2S -0.00905 -0.00562 -0.00816 0.00747 0.01268 116 117 118 119 120 116 13 H 1S 0.21699 117 2S 0.17725 0.16387 118 14 H 1S -0.02344 -0.04759 0.21634 119 2S -0.04911 -0.05269 0.17672 0.16740 120 15 H 1S -0.01203 -0.01066 0.02720 0.05147 0.21548 121 2S -0.01398 -0.01233 0.05129 0.07542 0.17258 122 16 H 1S -0.01667 -0.01651 -0.01260 -0.01279 -0.02414 123 2S -0.01654 -0.01645 -0.01176 -0.01065 -0.04999 124 17 H 1S -0.00998 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2S -0.00001 0.00002 -0.00001 0.00001 -0.00003 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00004 -0.00002 0.00000 -0.00001 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00011 0.00000 0.00003 0.00000 0.00001 125 2S 0.00096 -0.00009 0.00005 -0.00003 0.00001 126 18 H 1S -0.00001 0.00004 -0.00001 0.00005 0.00002 127 2S -0.00021 0.00050 -0.00010 0.00017 0.00009 128 19 H 1S -0.00102 -0.00044 0.00280 0.00140 0.00069 129 2S -0.00174 0.00016 0.00063 0.00024 0.00016 106 107 108 109 110 106 8 H 1S 0.21813 107 2S 0.11663 0.16451 108 9 H 1S -0.00003 -0.00124 0.21758 109 2S -0.00118 -0.00479 0.11507 0.15765 110 10 H 1S 0.00000 0.00034 -0.00049 -0.00746 0.21507 111 2S 0.00037 0.00365 -0.00756 -0.02158 0.11287 112 11 H 1S 0.00000 0.00003 0.00000 -0.00019 0.00000 113 2S 0.00004 0.00060 -0.00027 -0.00097 0.00043 114 12 H 1S 0.00000 0.00000 -0.00002 -0.00093 0.00000 115 2S 0.00000 -0.00020 -0.00092 -0.00372 -0.00019 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 -0.00020 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00003 0.00052 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00006 0.00000 -0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00012 0.00000 -0.00004 0.00024 128 19 H 1S -0.00003 -0.00156 0.00000 0.00000 0.00000 129 2S -0.00156 -0.00763 0.00000 -0.00020 0.00000 111 112 113 114 115 111 2S 0.15842 112 11 H 1S 0.00042 0.21548 113 2S 0.00507 0.11361 0.16180 114 12 H 1S -0.00028 -0.00050 -0.00746 0.21721 115 2S -0.00081 -0.00782 -0.02127 0.11762 0.16774 116 13 H 1S 0.00000 -0.00001 -0.00049 -0.00002 -0.00074 117 2S 0.00004 -0.00038 -0.00203 -0.00074 -0.00314 118 14 H 1S 0.00054 0.00000 0.00043 -0.00001 -0.00043 119 2S 0.00555 0.00043 0.00510 -0.00047 -0.00180 120 15 H 1S 0.00000 0.00000 0.00037 0.00000 0.00001 121 2S 0.00014 0.00037 0.00447 0.00000 0.00008 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 0.00001 0.00008 0.00000 -0.00017 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00004 0.00000 -0.00001 0.00000 0.00000 126 18 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 127 2S 0.00266 0.00000 0.00014 0.00000 0.00004 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S -0.00012 0.00000 -0.00006 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21699 117 2S 0.11668 0.16387 118 14 H 1S -0.00049 -0.00746 0.21634 119 2S -0.00770 -0.02182 0.11634 0.16740 120 15 H 1S -0.00001 -0.00038 0.00000 0.00043 0.21548 121 2S -0.00049 -0.00203 0.00043 0.00510 0.11360 122 16 H 1S -0.00002 -0.00074 -0.00001 -0.00047 -0.00050 123 2S -0.00074 -0.00314 -0.00043 -0.00180 -0.00782 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00020 0.00001 0.00003 -0.00019 126 18 H 1S 0.00000 0.00001 0.00000 0.00052 0.00000 127 2S 0.00000 0.00004 0.00054 0.00555 0.00042 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00001 0.00000 -0.00001 0.00003 121 122 123 124 125 121 2S 0.16180 122 16 H 1S -0.00746 0.21721 123 2S -0.02127 0.11762 0.16774 124 17 H 1S -0.00027 -0.00002 -0.00092 0.21758 125 2S -0.00097 -0.00093 -0.00372 0.11507 0.15765 126 18 H 1S 0.00043 0.00000 -0.00019 -0.00049 -0.00746 127 2S 0.00507 -0.00028 -0.00081 -0.00756 -0.02158 128 19 H 1S 0.00004 0.00000 0.00000 -0.00003 -0.00118 129 2S 0.00060 0.00000 -0.00020 -0.00124 -0.00479 126 127 128 129 126 18 H 1S 0.21507 127 2S 0.11287 0.15842 128 19 H 1S 0.00000 0.00037 0.21813 129 2S 0.00034 0.00365 0.11663 0.16450 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70659 3 2PX 0.68783 4 2PY 0.77399 5 2PZ 0.59896 6 3S 0.50963 7 3PX 0.25918 8 3PY 0.19147 9 3PZ 0.38189 10 4XX -0.00032 11 4YY 0.00343 12 4ZZ -0.01931 13 4XY 0.01303 14 4XZ 0.00378 15 4YZ 0.00797 16 2 C 1S 1.99214 17 2S 0.68064 18 2PX 0.68923 19 2PY 0.71326 20 2PZ 0.70896 21 3S 0.59776 22 3PX 0.25931 23 3PY 0.32116 24 3PZ 0.31023 25 4XX -0.00342 26 4YY 0.00614 27 4ZZ 0.00713 28 4XY 0.00826 29 4XZ 0.00597 30 4YZ 0.00256 31 3 C 1S 1.99213 32 2S 0.68183 33 2PX 0.68817 34 2PY 0.70024 35 2PZ 0.71066 36 3S 0.58859 37 3PX 0.26565 38 3PY 0.28673 39 3PZ 0.30926 40 4XX -0.00267 41 4YY 0.00001 42 4ZZ 0.00829 43 4XY 0.01192 44 4XZ 0.00506 45 4YZ 0.00324 46 4 C 1S 1.99215 47 2S 0.68149 48 2PX 0.70504 49 2PY 0.68501 50 2PZ 0.71089 51 3S 0.59037 52 3PX 0.30495 53 3PY 0.25232 54 3PZ 0.31167 55 4XX 0.00411 56 4YY -0.00320 57 4ZZ 0.00840 58 4XY 0.00714 59 4XZ 0.00479 60 4YZ 0.00450 61 5 C 1S 1.99213 62 2S 0.68183 63 2PX 0.68817 64 2PY 0.70024 65 2PZ 0.71065 66 3S 0.58859 67 3PX 0.26566 68 3PY 0.28672 69 3PZ 0.30926 70 4XX -0.00267 71 4YY 0.00001 72 4ZZ 0.00829 73 4XY 0.01192 74 4XZ 0.00506 75 4YZ 0.00325 76 6 C 1S 1.99214 77 2S 0.68064 78 2PX 0.68923 79 2PY 0.71326 80 2PZ 0.70896 81 3S 0.59776 82 3PX 0.25931 83 3PY 0.32117 84 3PZ 0.31023 85 4XX -0.00342 86 4YY 0.00614 87 4ZZ 0.00713 88 4XY 0.00826 89 4XZ 0.00597 90 4YZ 0.00256 91 7 C 1S 1.99190 92 2S 0.70659 93 2PX 0.68783 94 2PY 0.77399 95 2PZ 0.59896 96 3S 0.50963 97 3PX 0.25917 98 3PY 0.19148 99 3PZ 0.38189 100 4XX -0.00032 101 4YY 0.00343 102 4ZZ -0.01931 103 4XY 0.01303 104 4XZ 0.00378 105 4YZ 0.00797 106 8 H 1S 0.53596 107 2S 0.34455 108 9 H 1S 0.53603 109 2S 0.33051 110 10 H 1S 0.53085 111 2S 0.32570 112 11 H 1S 0.53352 113 2S 0.33125 114 12 H 1S 0.53583 115 2S 0.33600 116 13 H 1S 0.53550 117 2S 0.33462 118 14 H 1S 0.53502 119 2S 0.33793 120 15 H 1S 0.53352 121 2S 0.33125 122 16 H 1S 0.53583 123 2S 0.33600 124 17 H 1S 0.53603 125 2S 0.33051 126 18 H 1S 0.53085 127 2S 0.32570 128 19 H 1S 0.53596 129 2S 0.34455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866851 0.378007 -0.039338 -0.003576 -0.003667 -0.048234 2 C 0.378007 5.044381 0.373553 -0.040091 -0.002054 -0.009138 3 C -0.039338 0.373553 4.985488 0.385860 -0.041786 -0.002054 4 C -0.003576 -0.040091 0.385860 4.993687 0.385860 -0.040091 5 C -0.003667 -0.002054 -0.041786 0.385860 4.985489 0.373552 6 C -0.048234 -0.009138 -0.002054 -0.040091 0.373552 5.044381 7 C 0.699552 -0.048234 -0.003667 -0.003576 -0.039338 0.378008 8 H 0.362218 -0.055377 0.003054 -0.000091 -0.000195 0.006609 9 H -0.027667 0.364123 -0.033809 0.004647 -0.000025 0.000015 10 H -0.035705 0.366104 -0.038166 -0.008074 -0.001242 0.001622 11 H -0.003290 -0.042256 0.374489 -0.039884 -0.006117 -0.000333 12 H 0.005217 -0.035496 0.364408 -0.035986 0.005087 -0.000155 13 H -0.000200 0.005057 -0.034925 0.368883 -0.034925 0.005057 14 H -0.000107 -0.007003 -0.041519 0.371445 -0.041519 -0.007004 15 H 0.001138 -0.000333 -0.006117 -0.039884 0.374489 -0.042256 16 H 0.000069 -0.000155 0.005087 -0.035986 0.364408 -0.035496 17 H 0.005666 0.000015 -0.000025 0.004647 -0.033809 0.364123 18 H -0.008923 0.001622 -0.001243 -0.008075 -0.038166 0.366105 19 H -0.037998 0.006609 -0.000195 -0.000091 0.003054 -0.055377 7 8 9 10 11 12 1 C 0.699552 0.362218 -0.027667 -0.035705 -0.003290 0.005217 2 C -0.048234 -0.055377 0.364123 0.366104 -0.042256 -0.035496 3 C -0.003667 0.003054 -0.033809 -0.038166 0.374489 0.364408 4 C -0.003576 -0.000091 0.004647 -0.008074 -0.039884 -0.035986 5 C -0.039338 -0.000195 -0.000025 -0.001242 -0.006117 0.005087 6 C 0.378008 0.006609 0.000015 0.001622 -0.000333 -0.000155 7 C 4.866852 -0.037998 0.005666 -0.008923 0.001138 0.000069 8 H -0.037998 0.615887 -0.007250 0.004363 0.000663 -0.000203 9 H 0.005666 -0.007250 0.605369 -0.037093 -0.001422 -0.005594 10 H -0.008923 0.004363 -0.037093 0.599216 0.005919 -0.001284 11 H 0.001138 0.000663 -0.001422 0.005919 0.604495 -0.037057 12 H 0.000069 -0.000203 -0.005594 -0.001284 -0.037057 0.620193 13 H -0.000200 0.000005 -0.000206 0.000044 -0.002906 -0.004625 14 H -0.000107 -0.000005 0.000040 0.006614 0.005961 -0.002700 15 H -0.003290 -0.000059 -0.000011 0.000146 0.005213 0.000083 16 H 0.005217 0.000005 0.000004 0.000039 0.000083 -0.000176 17 H -0.027667 -0.000209 -0.000001 -0.000038 -0.000011 0.000004 18 H -0.035705 -0.000125 -0.000038 0.003139 0.000146 0.000039 19 H 0.362218 -0.010775 -0.000209 -0.000125 -0.000059 0.000005 13 14 15 16 17 18 1 C -0.000200 -0.000107 0.001138 0.000069 0.005666 -0.008923 2 C 0.005057 -0.007003 -0.000333 -0.000155 0.000015 0.001622 3 C -0.034925 -0.041519 -0.006117 0.005087 -0.000025 -0.001243 4 C 0.368883 0.371445 -0.039884 -0.035986 0.004647 -0.008075 5 C -0.034925 -0.041519 0.374489 0.364408 -0.033809 -0.038166 6 C 0.005057 -0.007004 -0.042256 -0.035496 0.364123 0.366105 7 C -0.000200 -0.000107 -0.003290 0.005217 -0.027667 -0.035705 8 H 0.000005 -0.000005 -0.000059 0.000005 -0.000209 -0.000125 9 H -0.000206 0.000040 -0.000011 0.000004 -0.000001 -0.000038 10 H 0.000044 0.006614 0.000146 0.000039 -0.000038 0.003139 11 H -0.002906 0.005961 0.005213 0.000083 -0.000011 0.000146 12 H -0.004625 -0.002700 0.000083 -0.000176 0.000004 0.000039 13 H 0.614230 -0.037482 -0.002905 -0.004625 -0.000206 0.000044 14 H -0.037482 0.616421 0.005961 -0.002700 0.000040 0.006615 15 H -0.002905 0.005961 0.604494 -0.037057 -0.001422 0.005919 16 H -0.004625 -0.002700 -0.037057 0.620193 -0.005594 -0.001284 17 H -0.000206 0.000040 -0.001422 -0.005594 0.605369 -0.037093 18 H 0.000044 0.006615 0.005919 -0.001284 -0.037093 0.599216 19 H 0.000005 -0.000005 0.000663 -0.000203 -0.007250 0.004363 19 1 C -0.037998 2 C 0.006609 3 C -0.000195 4 C -0.000091 5 C 0.003054 6 C -0.055377 7 C 0.362218 8 H -0.010775 9 H -0.000209 10 H -0.000125 11 H -0.000059 12 H 0.000005 13 H 0.000005 14 H -0.000005 15 H 0.000663 16 H -0.000203 17 H -0.007250 18 H 0.004363 19 H 0.615886 Mulliken atomic charges: 1 1 C -0.110014 2 C -0.299334 3 C -0.249097 4 C -0.259621 5 C -0.249096 6 C -0.299334 7 C -0.110016 8 H 0.119485 9 H 0.133460 10 H 0.143444 11 H 0.135228 12 H 0.128172 13 H 0.129881 14 H 0.127053 15 H 0.135228 16 H 0.128172 17 H 0.133460 18 H 0.143444 19 H 0.119485 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009471 2 C -0.022430 3 C 0.014303 4 C -0.002688 5 C 0.014304 6 C -0.022430 7 C 0.009469 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.007372 2 C 0.117238 3 C 0.116583 4 C 0.113906 5 C 0.116579 6 C 0.117238 7 C -0.007372 8 H -0.021708 9 H -0.050209 10 H -0.044892 11 H -0.043833 12 H -0.066926 13 H -0.059516 14 H -0.052149 15 H -0.043833 16 H -0.066926 17 H -0.050209 18 H -0.044891 19 H -0.021708 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029081 2 C 0.022137 3 C 0.005824 4 C 0.002242 5 C 0.005820 6 C 0.022138 7 C -0.029080 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 768.4459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2512 Y= 0.0000 Z= 0.0536 Tot= 0.2569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8015 YY= -43.2803 ZZ= -45.0148 XY= 0.0002 XZ= -0.7512 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4359 YY= 1.0852 ZZ= -0.6493 XY= 0.0002 XZ= -0.7512 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3854 YYY= -0.0006 ZZZ= 1.1906 XYY= 2.0674 XXY= 0.0004 XXZ= -3.1236 XZZ= -1.4000 YZZ= 0.0002 YYZ= -0.3885 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.6114 YYYY= -460.6474 ZZZZ= -108.1665 XXXY= 0.0012 XXXZ= -7.0344 YYYX= -0.0005 YYYZ= 0.0008 ZZZX= 0.7452 ZZZY= 0.0000 XXYY= -152.7139 XXZZ= -100.0560 YYZZ= -98.5743 XXYZ= 0.0002 YYXZ= -2.8097 ZZXY= 0.0001 N-N= 3.077492326909D+02 E-N=-1.248680263094D+03 KE= 2.713208656885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17726 15.88588 2 (A)--O -10.17725 15.88381 3 (A)--O -10.17461 15.88345 4 (A)--O -10.17460 15.88655 5 (A)--O -10.17354 15.88620 6 (A)--O -10.17041 15.87195 7 (A)--O -10.16937 15.88825 8 (A)--O -0.81628 1.34168 9 (A)--O -0.75384 1.48481 10 (A)--O -0.75016 1.37969 11 (A)--O -0.64869 1.44990 12 (A)--O -0.62968 1.39244 13 (A)--O -0.55841 1.22960 14 (A)--O -0.50896 1.27957 15 (A)--O -0.48379 0.91224 16 (A)--O -0.45247 1.03937 17 (A)--O -0.42169 1.04764 18 (A)--O -0.42076 1.05384 19 (A)--O -0.39870 1.06874 20 (A)--O -0.39520 1.07390 21 (A)--O -0.35466 1.32531 22 (A)--O -0.35048 1.19566 23 (A)--O -0.32498 1.12664 24 (A)--O -0.31888 1.29259 25 (A)--O -0.31394 1.26576 26 (A)--O -0.30054 1.31946 27 (A)--O -0.23572 1.19549 28 (A)--V 0.03067 1.30373 29 (A)--V 0.08702 0.88900 30 (A)--V 0.11779 0.87116 31 (A)--V 0.12807 0.89415 32 (A)--V 0.14105 0.95900 33 (A)--V 0.15782 1.01040 34 (A)--V 0.16837 1.05570 35 (A)--V 0.17243 1.13445 36 (A)--V 0.18194 0.90193 37 (A)--V 0.19215 1.17511 38 (A)--V 0.19755 0.98641 39 (A)--V 0.21263 1.04356 40 (A)--V 0.21544 1.33522 41 (A)--V 0.21882 1.66032 42 (A)--V 0.23572 1.61146 43 (A)--V 0.25028 1.50894 44 (A)--V 0.28254 1.51382 45 (A)--V 0.31082 1.53250 46 (A)--V 0.34078 1.59008 47 (A)--V 0.42223 1.40708 48 (A)--V 0.49036 1.63140 49 (A)--V 0.52067 1.85956 50 (A)--V 0.53391 1.63898 51 (A)--V 0.54601 1.72906 52 (A)--V 0.54891 1.82864 53 (A)--V 0.58298 1.91421 54 (A)--V 0.58795 2.07242 55 (A)--V 0.62575 2.39096 56 (A)--V 0.63941 2.43907 57 (A)--V 0.65329 2.47021 58 (A)--V 0.67468 2.20607 59 (A)--V 0.69189 2.16165 60 (A)--V 0.69699 2.21281 61 (A)--V 0.71005 2.17816 62 (A)--V 0.74474 2.58068 63 (A)--V 0.80543 2.31291 64 (A)--V 0.82145 2.51210 65 (A)--V 0.83365 2.72586 66 (A)--V 0.86103 2.70941 67 (A)--V 0.86983 2.79406 68 (A)--V 0.88190 2.66595 69 (A)--V 0.89035 2.66928 70 (A)--V 0.89417 2.66473 71 (A)--V 0.90571 2.57093 72 (A)--V 0.94620 2.44873 73 (A)--V 0.94996 2.46129 74 (A)--V 0.95190 2.50467 75 (A)--V 0.95841 2.66847 76 (A)--V 0.98491 2.75070 77 (A)--V 0.99249 2.68135 78 (A)--V 1.01481 2.22799 79 (A)--V 1.09891 2.08532 80 (A)--V 1.10208 2.33003 81 (A)--V 1.14972 2.21628 82 (A)--V 1.15639 2.29500 83 (A)--V 1.32164 2.42222 84 (A)--V 1.39915 2.53338 85 (A)--V 1.40104 2.41370 86 (A)--V 1.49105 2.56517 87 (A)--V 1.51273 2.67626 88 (A)--V 1.54366 2.67651 89 (A)--V 1.56528 2.68620 90 (A)--V 1.67130 2.77501 91 (A)--V 1.68420 2.88320 92 (A)--V 1.77202 3.00133 93 (A)--V 1.77819 3.07105 94 (A)--V 1.80426 2.98314 95 (A)--V 1.87529 3.11545 96 (A)--V 1.87597 3.12299 97 (A)--V 1.88634 3.15173 98 (A)--V 1.90751 3.30761 99 (A)--V 1.92179 3.30766 100 (A)--V 1.99023 3.28275 101 (A)--V 2.01119 3.33348 102 (A)--V 2.05156 3.44872 103 (A)--V 2.10666 3.40079 104 (A)--V 2.12033 3.59345 105 (A)--V 2.16532 3.42082 106 (A)--V 2.21283 3.53485 107 (A)--V 2.28400 3.55150 108 (A)--V 2.33050 3.65927 109 (A)--V 2.35122 3.67683 110 (A)--V 2.37058 3.71669 111 (A)--V 2.37295 3.77468 112 (A)--V 2.37768 3.75636 113 (A)--V 2.41767 3.82398 114 (A)--V 2.46909 3.81825 115 (A)--V 2.54636 4.10640 116 (A)--V 2.59449 3.98166 117 (A)--V 2.63085 4.14273 118 (A)--V 2.67255 4.22256 119 (A)--V 2.68331 4.24103 120 (A)--V 2.74315 4.30676 121 (A)--V 2.84617 4.80099 122 (A)--V 3.01544 4.75251 123 (A)--V 4.09380 10.14014 124 (A)--V 4.20342 10.24585 125 (A)--V 4.22382 10.28880 126 (A)--V 4.41291 10.36925 127 (A)--V 4.43793 10.39526 128 (A)--V 4.53820 10.43209 129 (A)--V 4.60642 10.48852 Total kinetic energy from orbitals= 2.713208656885D+02 Exact polarizability: 71.071 0.001 80.774 -3.240 0.000 54.828 Approx polarizability: 91.175 0.003 114.779 -5.139 0.001 82.503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011732810 -0.018875555 0.025703507 2 6 0.011141218 -0.002583733 -0.010159235 3 6 -0.005797788 0.011621735 -0.002511433 4 6 0.000091128 -0.009253447 -0.011700329 5 6 -0.011784392 0.000865359 0.005949226 6 6 0.004443356 -0.014621953 -0.000691096 7 6 0.014595662 0.028442597 -0.011514162 8 1 -0.001791851 -0.003191672 -0.002768294 9 1 -0.003588173 -0.003951143 0.001901534 10 1 -0.003628691 0.004557665 0.002882393 11 1 0.003114546 -0.004580582 -0.002537863 12 1 -0.000164721 -0.002219114 0.006074402 13 1 0.004965057 0.000418931 0.004045181 14 1 -0.003685835 0.004995473 0.003743549 15 1 0.003605783 -0.003697450 -0.003232357 16 1 0.003926306 0.005133116 0.000291510 17 1 0.000707633 0.003769157 -0.004171024 18 1 -0.003785279 0.004275971 0.003103720 19 1 -0.000631147 -0.001105353 -0.004409227 ------------------------------------------------------------------- Cartesian Forces: Max 0.028442597 RMS 0.008156673 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.011733( 1) -0.018876( 20) 0.025704( 39) 2 C 0.011141( 2) -0.002584( 21) -0.010159( 40) 3 C -0.005798( 3) 0.011622( 22) -0.002511( 41) 4 C 0.000091( 4) -0.009253( 23) -0.011700( 42) 5 C -0.011784( 5) 0.000865( 24) 0.005949( 43) 6 C 0.004443( 6) -0.014622( 25) -0.000691( 44) 7 C 0.014596( 7) 0.028443( 26) -0.011514( 45) 8 H -0.001792( 8) -0.003192( 27) -0.002768( 46) 9 H -0.003588( 9) -0.003951( 28) 0.001902( 47) 10 H -0.003629( 10) 0.004558( 29) 0.002882( 48) 11 H 0.003115( 11) -0.004581( 30) -0.002538( 49) 12 H -0.000165( 12) -0.002219( 31) 0.006074( 50) 13 H 0.004965( 13) 0.000419( 32) 0.004045( 51) 14 H -0.003686( 14) 0.004995( 33) 0.003744( 52) 15 H 0.003606( 15) -0.003697( 34) -0.003232( 53) 16 H 0.003926( 16) 0.005133( 35) 0.000292( 54) 17 H 0.000708( 17) 0.003769( 36) -0.004171( 55) 18 H -0.003785( 18) 0.004276( 37) 0.003104( 56) 19 H -0.000631( 19) -0.001105( 38) -0.004409( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.028442597 RMS 0.008156673 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7492326909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 307.7492326909 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) = -273.953670980 A.U. after 9 cycles Convg = 0.2755D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 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 36 with in-core refinement. Isotropic polarizability for W= 0.000000 68.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17819 -10.17819 -10.17385 -10.17281 -10.17234 Alpha occ. eigenvalues -- -10.17234 -10.16963 -0.81653 -0.75377 -0.75011 Alpha occ. eigenvalues -- -0.64905 -0.62929 -0.55645 -0.51122 -0.48537 Alpha occ. eigenvalues -- -0.45135 -0.42067 -0.42001 -0.39866 -0.39520 Alpha occ. eigenvalues -- -0.35565 -0.34979 -0.32257 -0.31886 -0.31270 Alpha occ. eigenvalues -- -0.30033 -0.23831 Alpha virt. eigenvalues -- 0.02784 0.08665 0.11654 0.12947 0.14046 Alpha virt. eigenvalues -- 0.16022 0.16980 0.17154 0.18673 0.19259 Alpha virt. eigenvalues -- 0.19961 0.21099 0.21275 0.22023 0.23630 Alpha virt. eigenvalues -- 0.25119 0.28373 0.31234 0.33909 0.41888 Alpha virt. eigenvalues -- 0.48942 0.52155 0.53239 0.54751 0.54845 Alpha virt. eigenvalues -- 0.58338 0.58771 0.62605 0.63903 0.65423 Alpha virt. eigenvalues -- 0.67497 0.69104 0.69652 0.70719 0.74658 Alpha virt. eigenvalues -- 0.80638 0.82244 0.83178 0.86149 0.86748 Alpha virt. eigenvalues -- 0.88340 0.88849 0.89645 0.90158 0.94611 Alpha virt. eigenvalues -- 0.95114 0.95206 0.96063 0.98872 0.99263 Alpha virt. eigenvalues -- 1.01720 1.09915 1.10160 1.15094 1.15211 Alpha virt. eigenvalues -- 1.32181 1.39878 1.39999 1.48989 1.51165 Alpha virt. eigenvalues -- 1.54422 1.56607 1.67237 1.68389 1.77193 Alpha virt. eigenvalues -- 1.77919 1.80382 1.87518 1.87625 1.88632 Alpha virt. eigenvalues -- 1.90842 1.92306 1.98860 2.01125 2.05311 Alpha virt. eigenvalues -- 2.10694 2.11940 2.16495 2.21216 2.28369 Alpha virt. eigenvalues -- 2.33119 2.35208 2.37016 2.37459 2.37873 Alpha virt. eigenvalues -- 2.41810 2.46858 2.54587 2.59219 2.63318 Alpha virt. eigenvalues -- 2.67294 2.68401 2.74444 2.84335 3.01268 Alpha virt. eigenvalues -- 4.09390 4.20277 4.22314 4.41223 4.43699 Alpha virt. eigenvalues -- 4.54119 4.60589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871961 0.377636 -0.039484 -0.003439 -0.003695 -0.047460 2 C 0.377636 5.046145 0.373139 -0.040158 -0.002204 -0.008766 3 C -0.039484 0.373139 4.983813 0.385982 -0.041837 -0.002204 4 C -0.003439 -0.040158 0.385982 4.989036 0.385982 -0.040158 5 C -0.003695 -0.002204 -0.041837 0.385982 4.983813 0.373138 6 C -0.047460 -0.008766 -0.002204 -0.040158 0.373138 5.046144 7 C 0.697759 -0.047460 -0.003695 -0.003439 -0.039484 0.377637 8 H 0.360401 -0.055678 0.003089 -0.000094 -0.000199 0.006670 9 H -0.028039 0.363133 -0.033725 0.004630 -0.000025 0.000008 10 H -0.035944 0.365923 -0.037441 -0.007831 -0.001258 0.001646 11 H -0.003413 -0.042969 0.374550 -0.039532 -0.006154 -0.000340 12 H 0.005209 -0.035460 0.366557 -0.035264 0.005021 -0.000151 13 H -0.000197 0.005018 -0.034445 0.371680 -0.034445 0.005018 14 H -0.000104 -0.007172 -0.041571 0.372188 -0.041571 -0.007173 15 H 0.001054 -0.000340 -0.006154 -0.039532 0.374550 -0.042969 16 H 0.000065 -0.000151 0.005021 -0.035264 0.366557 -0.035460 17 H 0.005819 0.000008 -0.000025 0.004630 -0.033725 0.363133 18 H -0.009223 0.001646 -0.001258 -0.007831 -0.037442 0.365924 19 H -0.039789 0.006670 -0.000199 -0.000094 0.003089 -0.055677 7 8 9 10 11 12 1 C 0.697759 0.360401 -0.028039 -0.035944 -0.003413 0.005209 2 C -0.047460 -0.055678 0.363133 0.365923 -0.042969 -0.035460 3 C -0.003695 0.003089 -0.033725 -0.037441 0.374550 0.366557 4 C -0.003439 -0.000094 0.004630 -0.007831 -0.039532 -0.035264 5 C -0.039484 -0.000199 -0.000025 -0.001258 -0.006154 0.005021 6 C 0.377637 0.006670 0.000008 0.001646 -0.000340 -0.000151 7 C 4.871960 -0.039789 0.005819 -0.009223 0.001054 0.000065 8 H -0.039789 0.628839 -0.007482 0.004467 0.000667 -0.000204 9 H 0.005819 -0.007482 0.609855 -0.037419 -0.001422 -0.005557 10 H -0.009223 0.004467 -0.037419 0.599166 0.005930 -0.001349 11 H 0.001054 0.000667 -0.001422 0.005930 0.604612 -0.036540 12 H 0.000065 -0.000204 -0.005557 -0.001349 -0.036540 0.610578 13 H -0.000197 0.000005 -0.000203 0.000038 -0.002886 -0.004563 14 H -0.000104 -0.000006 0.000041 0.006623 0.005927 -0.002692 15 H -0.003413 -0.000061 -0.000011 0.000148 0.005255 0.000077 16 H 0.005209 0.000005 0.000004 0.000036 0.000077 -0.000172 17 H -0.028039 -0.000213 -0.000001 -0.000037 -0.000011 0.000004 18 H -0.035944 -0.000129 -0.000037 0.003127 0.000148 0.000036 19 H 0.360402 -0.011131 -0.000213 -0.000129 -0.000061 0.000005 13 14 15 16 17 18 1 C -0.000197 -0.000104 0.001054 0.000065 0.005819 -0.009223 2 C 0.005018 -0.007172 -0.000340 -0.000151 0.000008 0.001646 3 C -0.034445 -0.041571 -0.006154 0.005021 -0.000025 -0.001258 4 C 0.371680 0.372188 -0.039532 -0.035264 0.004630 -0.007831 5 C -0.034445 -0.041571 0.374550 0.366557 -0.033725 -0.037442 6 C 0.005018 -0.007173 -0.042969 -0.035460 0.363133 0.365924 7 C -0.000197 -0.000104 -0.003413 0.005209 -0.028039 -0.035944 8 H 0.000005 -0.000006 -0.000061 0.000005 -0.000213 -0.000129 9 H -0.000203 0.000041 -0.000011 0.000004 -0.000001 -0.000037 10 H 0.000038 0.006623 0.000148 0.000036 -0.000037 0.003127 11 H -0.002886 0.005927 0.005255 0.000077 -0.000011 0.000148 12 H -0.004563 -0.002692 0.000077 -0.000172 0.000004 0.000036 13 H 0.599564 -0.036281 -0.002886 -0.004563 -0.000203 0.000038 14 H -0.036281 0.612679 0.005927 -0.002692 0.000041 0.006623 15 H -0.002886 0.005927 0.604610 -0.036539 -0.001422 0.005930 16 H -0.004563 -0.002692 -0.036539 0.610575 -0.005557 -0.001348 17 H -0.000203 0.000041 -0.001422 -0.005557 0.609853 -0.037419 18 H 0.000038 0.006623 0.005930 -0.001348 -0.037419 0.599166 19 H 0.000005 -0.000006 0.000667 -0.000204 -0.007482 0.004467 19 1 C -0.039789 2 C 0.006670 3 C -0.000199 4 C -0.000094 5 C 0.003089 6 C -0.055677 7 C 0.360402 8 H -0.011131 9 H -0.000213 10 H -0.000129 11 H -0.000061 12 H 0.000005 13 H 0.000005 14 H -0.000006 15 H 0.000667 16 H -0.000204 17 H -0.007482 18 H 0.004467 19 H 0.628836 Mulliken atomic charges: 1 1 C -0.109117 2 C -0.298961 3 C -0.250109 4 C -0.261492 5 C -0.250109 6 C -0.298961 7 C -0.109118 8 H 0.110842 9 H 0.130644 10 H 0.143528 11 H 0.135107 12 H 0.134398 13 H 0.139501 14 H 0.129323 15 H 0.135107 16 H 0.134400 17 H 0.130645 18 H 0.143528 19 H 0.110844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001725 2 C -0.024789 3 C 0.019396 4 C 0.007332 5 C 0.019398 6 C -0.024787 7 C 0.001726 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.005428 2 C 0.116132 3 C 0.115274 4 C 0.110788 5 C 0.115270 6 C 0.116131 7 C -0.005425 8 H -0.028916 9 H -0.052796 10 H -0.044555 11 H -0.043610 12 H -0.061168 13 H -0.050687 14 H -0.049971 15 H -0.043609 16 H -0.061167 17 H -0.052794 18 H -0.044555 19 H -0.028914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034344 2 C 0.018781 3 C 0.010496 4 C 0.010130 5 C 0.010494 6 C 0.018782 7 C -0.034339 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 768.4374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5925 Y= 0.0000 Z= 0.0693 Tot= 0.5966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7784 YY= -43.2911 ZZ= -45.0156 XY= 0.0001 XZ= -0.6918 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4167 YY= 1.0706 ZZ= -0.6539 XY= 0.0001 XZ= -0.6918 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0008 YYY= -0.0007 ZZZ= 1.2329 XYY= 1.2214 XXY= 0.0003 XXZ= -3.0159 XZZ= -1.6789 YZZ= 0.0002 YYZ= -0.3558 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.3856 YYYY= -460.7637 ZZZZ= -108.1396 XXXY= 0.0011 XXXZ= -6.2946 YYYX= -0.0005 YYYZ= 0.0008 ZZZX= 0.8103 ZZZY= 0.0000 XXYY= -152.7116 XXZZ= -100.1007 YYZZ= -98.6136 XXYZ= 0.0001 YYXZ= -2.7395 ZZXY= 0.0001 N-N= 3.077492326909D+02 E-N=-1.248684320635D+03 KE= 2.713211715900D+02 Exact polarizability: 71.053 0.001 80.791 -3.302 0.000 54.816 Approx polarizability: 91.148 0.003 114.805 -5.218 0.001 82.485 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007249261 0.032883038 0.005274738 2 6 0.000679559 -0.008304316 -0.012836154 3 6 0.002841152 -0.007481518 0.010388882 4 6 0.010255486 -0.000001195 -0.010580776 5 6 0.002843461 0.007481058 0.010389848 6 6 0.000681331 0.008303822 -0.012836775 7 6 -0.007255835 -0.032881188 0.005275565 8 1 0.004048182 0.001574428 -0.002222916 9 1 0.001842711 0.005458971 0.000428019 10 1 -0.000709691 -0.000240554 0.006432588 11 1 0.000788469 0.000663840 -0.005999327 12 1 -0.003669493 0.004931794 0.000926829 13 1 -0.005915321 0.000000671 -0.001224116 14 1 -0.001478618 0.000000116 0.007018293 15 1 0.000788320 -0.000663980 -0.005999153 16 1 -0.003670472 -0.004930953 0.000926819 17 1 0.001841678 -0.005459450 0.000428000 18 1 -0.000709549 0.000240788 0.006432380 19 1 0.004047893 -0.001575373 -0.002222746 ------------------------------------------------------------------- Cartesian Forces: Max 0.032883038 RMS 0.008154642 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7492326909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 307.7492326909 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) = -273.953297501 A.U. after 9 cycles Convg = 0.1984D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 68.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17753 -10.17690 -10.17686 -10.17633 -10.17632 Alpha occ. eigenvalues -- -10.16698 -10.16595 -0.81627 -0.75380 -0.75028 Alpha occ. eigenvalues -- -0.64836 -0.63009 -0.56035 -0.50673 -0.48247 Alpha occ. eigenvalues -- -0.45374 -0.42260 -0.42161 -0.39878 -0.39517 Alpha occ. eigenvalues -- -0.35370 -0.35117 -0.32737 -0.31925 -0.31501 Alpha occ. eigenvalues -- -0.30025 -0.23309 Alpha virt. eigenvalues -- 0.03344 0.08638 0.11883 0.12716 0.14108 Alpha virt. eigenvalues -- 0.15549 0.16686 0.17303 0.17696 0.19150 Alpha virt. eigenvalues -- 0.19586 0.21471 0.21747 0.21847 0.23529 Alpha virt. eigenvalues -- 0.24948 0.28147 0.30932 0.34255 0.42558 Alpha virt. eigenvalues -- 0.49113 0.51962 0.53532 0.54352 0.55032 Alpha virt. eigenvalues -- 0.58266 0.58805 0.62537 0.63977 0.65242 Alpha virt. eigenvalues -- 0.67428 0.69277 0.69773 0.71287 0.74293 Alpha virt. eigenvalues -- 0.80450 0.82038 0.83552 0.86037 0.87133 Alpha virt. eigenvalues -- 0.88082 0.89170 0.89250 0.90995 0.94594 Alpha virt. eigenvalues -- 0.94834 0.95203 0.95673 0.98130 0.99257 Alpha virt. eigenvalues -- 1.01243 1.09868 1.10251 1.14852 1.16068 Alpha virt. eigenvalues -- 1.32146 1.39949 1.40206 1.49220 1.51372 Alpha virt. eigenvalues -- 1.54310 1.56455 1.67020 1.68445 1.77212 Alpha virt. eigenvalues -- 1.77717 1.80466 1.87534 1.87566 1.88628 Alpha virt. eigenvalues -- 1.90658 1.92051 1.99192 2.01112 2.05000 Alpha virt. eigenvalues -- 2.10637 2.12127 2.16564 2.21346 2.28431 Alpha virt. eigenvalues -- 2.32973 2.35028 2.37099 2.37136 2.37663 Alpha virt. eigenvalues -- 2.41732 2.46959 2.54688 2.59676 2.62849 Alpha virt. eigenvalues -- 2.67212 2.68264 2.74192 2.84900 3.01818 Alpha virt. eigenvalues -- 4.09357 4.20414 4.22444 4.41359 4.43885 Alpha virt. eigenvalues -- 4.53520 4.60697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862111 0.378230 -0.039190 -0.003714 -0.003638 -0.049013 2 C 0.378230 5.043097 0.373703 -0.040030 -0.001904 -0.009514 3 C -0.039190 0.373703 4.987651 0.385647 -0.041730 -0.001904 4 C -0.003714 -0.040030 0.385647 4.998841 0.385647 -0.040031 5 C -0.003638 -0.001904 -0.041730 0.385647 4.987652 0.373702 6 C -0.049013 -0.009514 -0.001904 -0.040031 0.373702 5.043097 7 C 0.701274 -0.049013 -0.003638 -0.003714 -0.039190 0.378231 8 H 0.363856 -0.055063 0.003020 -0.000089 -0.000191 0.006549 9 H -0.027288 0.365063 -0.033882 0.004664 -0.000024 0.000022 10 H -0.035464 0.366257 -0.038892 -0.008322 -0.001226 0.001598 11 H -0.003163 -0.041545 0.374415 -0.040243 -0.006082 -0.000325 12 H 0.005224 -0.035516 0.362111 -0.036724 0.005155 -0.000160 13 H -0.000203 0.005095 -0.035398 0.365794 -0.035398 0.005095 14 H -0.000109 -0.006829 -0.041470 0.370679 -0.041471 -0.006830 15 H 0.001224 -0.000325 -0.006082 -0.040242 0.374415 -0.041544 16 H 0.000075 -0.000160 0.005155 -0.036724 0.362110 -0.035516 17 H 0.005516 0.000022 -0.000024 0.004664 -0.033882 0.365062 18 H -0.008628 0.001598 -0.001227 -0.008322 -0.038892 0.366257 19 H -0.036259 0.006549 -0.000191 -0.000089 0.003020 -0.055063 7 8 9 10 11 12 1 C 0.701274 0.363856 -0.027288 -0.035464 -0.003163 0.005224 2 C -0.049013 -0.055063 0.365063 0.366257 -0.041545 -0.035516 3 C -0.003638 0.003020 -0.033882 -0.038892 0.374415 0.362111 4 C -0.003714 -0.000089 0.004664 -0.008322 -0.040243 -0.036724 5 C -0.039190 -0.000191 -0.000024 -0.001226 -0.006082 0.005155 6 C 0.378231 0.006549 0.000022 0.001598 -0.000325 -0.000160 7 C 4.862112 -0.036260 0.005516 -0.008628 0.001224 0.000075 8 H -0.036260 0.603248 -0.007025 0.004261 0.000659 -0.000203 9 H 0.005516 -0.007025 0.600915 -0.036773 -0.001423 -0.005632 10 H -0.008628 0.004261 -0.036773 0.599281 0.005911 -0.001217 11 H 0.001224 0.000659 -0.001423 0.005911 0.604376 -0.037578 12 H 0.000075 -0.000203 -0.005632 -0.001217 -0.037578 0.629985 13 H -0.000203 0.000005 -0.000210 0.000049 -0.002924 -0.004688 14 H -0.000109 -0.000005 0.000040 0.006610 0.005996 -0.002707 15 H -0.003163 -0.000058 -0.000011 0.000144 0.005172 0.000089 16 H 0.005224 0.000005 0.000004 0.000042 0.000089 -0.000181 17 H -0.027288 -0.000204 -0.000001 -0.000038 -0.000011 0.000004 18 H -0.035464 -0.000121 -0.000038 0.003153 0.000144 0.000042 19 H 0.363856 -0.010434 -0.000204 -0.000121 -0.000058 0.000005 13 14 15 16 17 18 1 C -0.000203 -0.000109 0.001224 0.000075 0.005516 -0.008628 2 C 0.005095 -0.006829 -0.000325 -0.000160 0.000022 0.001598 3 C -0.035398 -0.041470 -0.006082 0.005155 -0.000024 -0.001227 4 C 0.365794 0.370679 -0.040242 -0.036724 0.004664 -0.008322 5 C -0.035398 -0.041471 0.374415 0.362110 -0.033882 -0.038892 6 C 0.005095 -0.006830 -0.041544 -0.035516 0.365062 0.366257 7 C -0.000203 -0.000109 -0.003163 0.005224 -0.027288 -0.035464 8 H 0.000005 -0.000005 -0.000058 0.000005 -0.000204 -0.000121 9 H -0.000210 0.000040 -0.000011 0.000004 -0.000001 -0.000038 10 H 0.000049 0.006610 0.000144 0.000042 -0.000038 0.003153 11 H -0.002924 0.005996 0.005172 0.000089 -0.000011 0.000144 12 H -0.004688 -0.002707 0.000089 -0.000181 0.000004 0.000042 13 H 0.629283 -0.038701 -0.002924 -0.004688 -0.000210 0.000049 14 H -0.038701 0.620180 0.005996 -0.002707 0.000040 0.006611 15 H -0.002924 0.005996 0.604375 -0.037578 -0.001423 0.005911 16 H -0.004688 -0.002707 -0.037578 0.629988 -0.005632 -0.001216 17 H -0.000210 0.000040 -0.001423 -0.005632 0.600918 -0.036773 18 H 0.000049 0.006611 0.005911 -0.001216 -0.036773 0.599282 19 H 0.000005 -0.000005 0.000659 -0.000203 -0.007025 0.004261 19 1 C -0.036259 2 C 0.006549 3 C -0.000191 4 C -0.000089 5 C 0.003020 6 C -0.055063 7 C 0.363856 8 H -0.010434 9 H -0.000204 10 H -0.000121 11 H -0.000058 12 H 0.000005 13 H 0.000005 14 H -0.000005 15 H 0.000659 16 H -0.000203 17 H -0.007025 18 H 0.004261 19 H 0.603249 Mulliken atomic charges: 1 1 C -0.110842 2 C -0.299714 3 C -0.248074 4 C -0.257693 5 C -0.248073 6 C -0.299713 7 C -0.110844 8 H 0.128051 9 H 0.136287 10 H 0.143375 11 H 0.135367 12 H 0.121916 13 H 0.120172 14 H 0.124792 15 H 0.135367 16 H 0.121914 17 H 0.136285 18 H 0.143374 19 H 0.128050 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017210 2 C -0.020052 3 C 0.009210 4 C -0.012729 5 C 0.009209 6 C -0.020054 7 C 0.017207 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.009252 2 C 0.118264 3 C 0.117872 4 C 0.117120 5 C 0.117868 6 C 0.118265 7 C -0.009253 8 H -0.014561 9 H -0.047587 10 H -0.045195 11 H -0.044024 12 H -0.072701 13 H -0.068431 14 H -0.054315 15 H -0.044023 16 H -0.072703 17 H -0.047588 18 H -0.045195 19 H -0.014561 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023813 2 C 0.025482 3 C 0.001147 4 C -0.005626 5 C 0.001142 6 C 0.025481 7 C -0.023814 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 768.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0903 Y= 0.0000 Z= 0.0382 Tot= 0.0980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8296 YY= -43.2705 ZZ= -45.0145 XY= 0.0002 XZ= -0.8101 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4581 YY= 1.1011 ZZ= -0.6430 XY= 0.0002 XZ= -0.8101 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7734 YYY= -0.0006 ZZZ= 1.1489 XYY= 2.9136 XXY= 0.0004 XXZ= -3.2279 XZZ= -1.1216 YZZ= 0.0002 YYZ= -0.4207 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.9081 YYYY= -460.5431 ZZZZ= -108.1951 XXXY= 0.0012 XXXZ= -7.7705 YYYX= -0.0005 YYYZ= 0.0008 ZZZX= 0.6818 ZZZY= 0.0000 XXYY= -152.7314 XXZZ= -100.0177 YYZZ= -98.5366 XXYZ= 0.0002 YYXZ= -2.8773 ZZXY= 0.0001 N-N= 3.077492326909D+02 E-N=-1.248675676898D+03 KE= 2.713205819685D+02 Exact polarizability: 71.106 0.001 80.758 -3.178 0.000 54.838 Approx polarizability: 91.235 0.003 114.769 -5.060 0.001 82.527 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006991672 0.032824103 0.004642916 2 6 0.000754535 -0.008408535 -0.012742626 3 6 0.003431608 -0.007463056 0.010515636 4 6 0.010637424 -0.000001197 -0.010727809 5 6 0.003433886 0.007462541 0.010516634 6 6 0.000756256 0.008408143 -0.012743228 7 6 -0.006998116 -0.032822226 0.004643673 8 1 0.003698146 0.001330219 -0.001811359 9 1 0.001730583 0.005264037 0.000438468 10 1 -0.000710336 -0.000152148 0.006486117 11 1 0.000806814 0.000562890 -0.006020244 12 1 -0.004051706 0.005285995 0.001015363 13 1 -0.006656708 0.000000745 -0.001535879 14 1 -0.001311950 0.000000089 0.007213913 15 1 0.000806723 -0.000563017 -0.006020091 16 1 -0.004052853 -0.005285190 0.001015381 17 1 0.001729650 -0.005264639 0.000438416 18 1 -0.000710253 0.000152393 0.006485935 19 1 0.003697969 -0.001331148 -0.001811217 ------------------------------------------------------------------- Cartesian Forces: Max 0.032824103 RMS 0.008162229 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7492326909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 307.7492326909 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) = -273.953501537 A.U. after 9 cycles Convg = 0.2321D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 68.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18051 -10.17740 -10.17403 -10.17357 -10.17180 Alpha occ. eigenvalues -- -10.17055 -10.16925 -0.81637 -0.75391 -0.75009 Alpha occ. eigenvalues -- -0.64871 -0.62971 -0.55841 -0.50896 -0.48387 Alpha occ. eigenvalues -- -0.45255 -0.42195 -0.42061 -0.39873 -0.39511 Alpha occ. eigenvalues -- -0.35472 -0.35054 -0.32486 -0.31936 -0.31339 Alpha occ. eigenvalues -- -0.30045 -0.23572 Alpha virt. eigenvalues -- 0.03065 0.08659 0.11765 0.12785 0.14120 Alpha virt. eigenvalues -- 0.15745 0.16834 0.17257 0.18170 0.19240 Alpha virt. eigenvalues -- 0.19793 0.21009 0.21763 0.21934 0.23568 Alpha virt. eigenvalues -- 0.25041 0.28248 0.31096 0.34081 0.42219 Alpha virt. eigenvalues -- 0.49037 0.52065 0.53386 0.54568 0.54907 Alpha virt. eigenvalues -- 0.58287 0.58813 0.62568 0.63943 0.65327 Alpha virt. eigenvalues -- 0.67468 0.69187 0.69705 0.71007 0.74480 Alpha virt. eigenvalues -- 0.80538 0.82134 0.83374 0.86060 0.86985 Alpha virt. eigenvalues -- 0.88169 0.89041 0.89433 0.90592 0.94485 Alpha virt. eigenvalues -- 0.95020 0.95302 0.95828 0.98408 0.99362 Alpha virt. eigenvalues -- 1.01482 1.09853 1.10244 1.14972 1.15641 Alpha virt. eigenvalues -- 1.32164 1.39900 1.40115 1.49104 1.51272 Alpha virt. eigenvalues -- 1.54364 1.56529 1.67128 1.68419 1.77182 Alpha virt. eigenvalues -- 1.77836 1.80426 1.87511 1.87612 1.88634 Alpha virt. eigenvalues -- 1.90747 1.92178 1.99022 2.01120 2.05158 Alpha virt. eigenvalues -- 2.10657 2.12039 2.16531 2.21281 2.28399 Alpha virt. eigenvalues -- 2.33047 2.35109 2.37060 2.37294 2.37774 Alpha virt. eigenvalues -- 2.41772 2.46910 2.54635 2.59448 2.63084 Alpha virt. eigenvalues -- 2.67252 2.68330 2.74320 2.84618 3.01544 Alpha virt. eigenvalues -- 4.09375 4.20340 4.22384 4.41287 4.43791 Alpha virt. eigenvalues -- 4.53819 4.60646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872199 0.377281 -0.039509 -0.003375 -0.003811 -0.048831 2 C 0.377281 5.046913 0.373633 -0.040065 -0.001923 -0.009137 3 C -0.039509 0.373633 4.989283 0.385657 -0.041786 -0.002185 4 C -0.003375 -0.040065 0.385657 4.993912 0.385846 -0.040113 5 C -0.003811 -0.001923 -0.041786 0.385846 4.982159 0.373435 6 C -0.048831 -0.009137 -0.002185 -0.040113 0.373435 5.042255 7 C 0.699395 -0.047629 -0.003527 -0.003778 -0.039165 0.378637 8 H 0.360928 -0.057019 0.003083 -0.000092 -0.000197 0.006604 9 H -0.027986 0.361251 -0.034342 0.004686 -0.000027 0.000021 10 H -0.035402 0.365960 -0.038264 -0.007980 -0.001249 0.001680 11 H -0.003179 -0.042426 0.374012 -0.039511 -0.005932 -0.000354 12 H 0.005308 -0.036131 0.361555 -0.036245 0.005098 -0.000159 13 H -0.000201 0.005088 -0.035250 0.368875 -0.034596 0.005028 14 H -0.000119 -0.007094 -0.042075 0.371436 -0.040964 -0.006916 15 H 0.001101 -0.000311 -0.006299 -0.040258 0.374951 -0.042089 16 H 0.000068 -0.000152 0.005073 -0.035716 0.367037 -0.034865 17 H 0.005663 0.000010 -0.000022 0.004607 -0.033274 0.366720 18 H -0.008927 0.001567 -0.001237 -0.008169 -0.038079 0.366238 19 H -0.038681 0.006615 -0.000193 -0.000091 0.003026 -0.053776 7 8 9 10 11 12 1 C 0.699395 0.360928 -0.027986 -0.035402 -0.003179 0.005308 2 C -0.047629 -0.057019 0.361251 0.365960 -0.042426 -0.036131 3 C -0.003527 0.003083 -0.034342 -0.038264 0.374012 0.361555 4 C -0.003778 -0.000092 0.004686 -0.007980 -0.039511 -0.036245 5 C -0.039165 -0.000197 -0.000027 -0.001249 -0.005932 0.005098 6 C 0.378637 0.006604 0.000021 0.001680 -0.000354 -0.000159 7 C 4.861903 -0.037290 0.005666 -0.008918 0.001177 0.000071 8 H -0.037290 0.623528 -0.007334 0.004429 0.000669 -0.000210 9 H 0.005666 -0.007334 0.620153 -0.038084 -0.001413 -0.005704 10 H -0.008918 0.004429 -0.038084 0.600575 0.005953 -0.001251 11 H 0.001177 0.000669 -0.001413 0.005953 0.606637 -0.037963 12 H 0.000071 -0.000210 -0.005704 -0.001251 -0.037963 0.633088 13 H -0.000199 0.000005 -0.000211 0.000041 -0.002936 -0.004664 14 H -0.000094 -0.000006 0.000043 0.006618 0.005983 -0.002693 15 H -0.003398 -0.000061 -0.000011 0.000146 0.005215 0.000085 16 H 0.005128 0.000005 0.000004 0.000039 0.000080 -0.000176 17 H -0.027339 -0.000206 -0.000001 -0.000038 -0.000011 0.000004 18 H -0.036012 -0.000127 -0.000037 0.003141 0.000146 0.000039 19 H 0.363436 -0.010776 -0.000211 -0.000123 -0.000058 0.000005 13 14 15 16 17 18 1 C -0.000201 -0.000119 0.001101 0.000068 0.005663 -0.008927 2 C 0.005088 -0.007094 -0.000311 -0.000152 0.000010 0.001567 3 C -0.035250 -0.042075 -0.006299 0.005073 -0.000022 -0.001237 4 C 0.368875 0.371436 -0.040258 -0.035716 0.004607 -0.008169 5 C -0.034596 -0.040964 0.374951 0.367037 -0.033274 -0.038079 6 C 0.005028 -0.006916 -0.042089 -0.034865 0.366720 0.366238 7 C -0.000199 -0.000094 -0.003398 0.005128 -0.027339 -0.036012 8 H 0.000005 -0.000006 -0.000061 0.000005 -0.000206 -0.000127 9 H -0.000211 0.000043 -0.000011 0.000004 -0.000001 -0.000037 10 H 0.000041 0.006618 0.000146 0.000039 -0.000038 0.003141 11 H -0.002936 0.005983 0.005215 0.000080 -0.000011 0.000146 12 H -0.004664 -0.002693 0.000085 -0.000176 0.000004 0.000039 13 H 0.614231 -0.037485 -0.002877 -0.004587 -0.000201 0.000046 14 H -0.037485 0.616424 0.005940 -0.002705 0.000037 0.006613 15 H -0.002877 0.005940 0.602355 -0.036161 -0.001430 0.005886 16 H -0.004587 -0.002705 -0.036161 0.607585 -0.005486 -0.001314 17 H -0.000201 0.000037 -0.001430 -0.005486 0.590950 -0.036111 18 H 0.000046 0.006613 0.005886 -0.001314 -0.036111 0.597860 19 H 0.000005 -0.000005 0.000657 -0.000197 -0.007165 0.004297 19 1 C -0.038681 2 C 0.006615 3 C -0.000193 4 C -0.000091 5 C 0.003026 6 C -0.053776 7 C 0.363436 8 H -0.010776 9 H -0.000211 10 H -0.000123 11 H -0.000058 12 H 0.000005 13 H 0.000005 14 H -0.000005 15 H 0.000657 16 H -0.000197 17 H -0.007165 18 H 0.004297 19 H 0.608356 Mulliken atomic charges: 1 1 C -0.111920 2 C -0.296429 3 C -0.247607 4 C -0.259626 5 C -0.250550 6 C -0.302192 7 C -0.108064 8 H 0.114066 9 H 0.123536 10 H 0.142728 11 H 0.133912 12 H 0.119943 13 H 0.129889 14 H 0.127061 15 H 0.136560 16 H 0.136339 17 H 0.143294 18 H 0.144180 19 H 0.124880 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002146 2 C -0.030166 3 C 0.006248 4 C -0.002676 5 C 0.022350 6 C -0.014718 7 C 0.016816 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.014581 2 C 0.121709 3 C 0.118525 4 C 0.113888 5 C 0.114653 6 C 0.112782 7 C -0.000157 8 H -0.026475 9 H -0.058741 10 H -0.046489 11 H -0.045372 12 H -0.074608 13 H -0.059504 14 H -0.052139 15 H -0.042267 16 H -0.059298 17 H -0.041725 18 H -0.043262 19 H -0.016938 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041056 2 C 0.016479 3 C -0.001455 4 C 0.002244 5 C 0.013089 6 C 0.027795 7 C -0.017095 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 768.4487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2512 Y= -0.3879 Z= 0.0536 Tot= 0.4653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8021 YY= -43.2834 ZZ= -45.0149 XY= -0.0547 XZ= -0.7511 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4353 YY= 1.0834 ZZ= -0.6481 XY= -0.0547 XZ= -0.7511 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3849 YYY= -2.5873 ZZZ= 1.1908 XYY= 2.0671 XXY= -0.9901 XXZ= -3.1235 XZZ= -1.4002 YZZ= -0.2970 YYZ= -0.3887 XYZ= 0.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.6172 YYYY= -460.6893 ZZZZ= -108.1667 XXXY= -0.2987 XXXZ= -7.0335 YYYX= -0.0850 YYYZ= -0.2174 ZZZX= 0.7457 ZZZY= 0.0091 XXYY= -152.7236 XXZZ= -100.0568 YYZZ= -98.5764 XXYZ= 0.1341 YYXZ= -2.8091 ZZXY= -0.0646 N-N= 3.077492326909D+02 E-N=-1.248679971757D+03 KE= 2.713208625020D+02 Exact polarizability: 71.075 0.018 80.777 -3.241 -0.010 54.827 Approx polarizability: 91.182 0.016 114.789 -5.141 -0.023 82.505 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006908744 0.032813488 0.004825176 2 6 0.000637026 -0.008733863 -0.012774756 3 6 0.003170541 -0.007585766 0.010531769 4 6 0.010432990 -0.000183954 -0.010656251 5 6 0.003120904 0.007356317 0.010376810 6 6 0.000785233 0.008000038 -0.012809603 7 6 -0.007335175 -0.032921003 0.005089744 8 1 0.003957064 0.001535364 -0.002063960 9 1 0.001911215 0.005707791 0.000375609 10 1 -0.000812879 -0.000218263 0.006493741 11 1 0.000869469 0.000562511 -0.006064733 12 1 -0.004086177 0.005380686 0.001052414 13 1 -0.006268817 0.000014271 -0.001377724 14 1 -0.001391482 0.000040941 0.007115508 15 1 0.000722493 -0.000665705 -0.005955841 16 1 -0.003632021 -0.004853203 0.000889864 17 1 0.001662422 -0.005046283 0.000491442 18 1 -0.000604858 0.000170360 0.006426648 19 1 0.003770797 -0.001373727 -0.001965860 ------------------------------------------------------------------- Cartesian Forces: Max 0.032921003 RMS 0.008161012 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7492326909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 307.7492326909 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) = -273.953501581 A.U. after 9 cycles Convg = 0.2321D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 68.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18051 -10.17740 -10.17403 -10.17357 -10.17180 Alpha occ. eigenvalues -- -10.17055 -10.16925 -0.81637 -0.75391 -0.75009 Alpha occ. eigenvalues -- -0.64871 -0.62971 -0.55841 -0.50896 -0.48387 Alpha occ. eigenvalues -- -0.45255 -0.42195 -0.42062 -0.39873 -0.39511 Alpha occ. eigenvalues -- -0.35472 -0.35054 -0.32486 -0.31936 -0.31339 Alpha occ. eigenvalues -- -0.30045 -0.23572 Alpha virt. eigenvalues -- 0.03065 0.08659 0.11765 0.12785 0.14120 Alpha virt. eigenvalues -- 0.15745 0.16834 0.17257 0.18170 0.19240 Alpha virt. eigenvalues -- 0.19793 0.21009 0.21763 0.21934 0.23568 Alpha virt. eigenvalues -- 0.25041 0.28248 0.31096 0.34081 0.42219 Alpha virt. eigenvalues -- 0.49037 0.52065 0.53386 0.54568 0.54907 Alpha virt. eigenvalues -- 0.58287 0.58813 0.62568 0.63943 0.65327 Alpha virt. eigenvalues -- 0.67468 0.69187 0.69705 0.71007 0.74480 Alpha virt. eigenvalues -- 0.80538 0.82134 0.83374 0.86060 0.86985 Alpha virt. eigenvalues -- 0.88169 0.89041 0.89433 0.90592 0.94485 Alpha virt. eigenvalues -- 0.95020 0.95303 0.95828 0.98408 0.99362 Alpha virt. eigenvalues -- 1.01482 1.09853 1.10244 1.14972 1.15641 Alpha virt. eigenvalues -- 1.32164 1.39900 1.40115 1.49104 1.51272 Alpha virt. eigenvalues -- 1.54364 1.56529 1.67128 1.68419 1.77182 Alpha virt. eigenvalues -- 1.77836 1.80426 1.87511 1.87613 1.88634 Alpha virt. eigenvalues -- 1.90747 1.92178 1.99022 2.01120 2.05158 Alpha virt. eigenvalues -- 2.10657 2.12039 2.16531 2.21281 2.28399 Alpha virt. eigenvalues -- 2.33047 2.35109 2.37060 2.37294 2.37774 Alpha virt. eigenvalues -- 2.41772 2.46910 2.54635 2.59448 2.63084 Alpha virt. eigenvalues -- 2.67252 2.68330 2.74320 2.84617 3.01544 Alpha virt. eigenvalues -- 4.09375 4.20340 4.22384 4.41287 4.43791 Alpha virt. eigenvalues -- 4.53819 4.60646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861904 0.378636 -0.039165 -0.003778 -0.003527 -0.047629 2 C 0.378636 5.042256 0.373436 -0.040113 -0.002185 -0.009137 3 C -0.039165 0.373436 4.982158 0.385846 -0.041786 -0.001923 4 C -0.003778 -0.040113 0.385846 4.993911 0.385657 -0.040066 5 C -0.003527 -0.002185 -0.041786 0.385657 4.989284 0.373632 6 C -0.047629 -0.009137 -0.001923 -0.040066 0.373632 5.046913 7 C 0.699395 -0.048830 -0.003811 -0.003375 -0.039509 0.377282 8 H 0.363435 -0.053776 0.003026 -0.000091 -0.000193 0.006615 9 H -0.027339 0.366720 -0.033274 0.004607 -0.000022 0.000010 10 H -0.036012 0.366237 -0.038078 -0.008168 -0.001237 0.001567 11 H -0.003398 -0.042089 0.374951 -0.040258 -0.006299 -0.000311 12 H 0.005128 -0.034865 0.367037 -0.035716 0.005073 -0.000152 13 H -0.000199 0.005028 -0.034596 0.368876 -0.035250 0.005088 14 H -0.000094 -0.006916 -0.040963 0.371436 -0.042075 -0.007094 15 H 0.001177 -0.000354 -0.005932 -0.039511 0.374012 -0.042426 16 H 0.000071 -0.000159 0.005098 -0.036245 0.361556 -0.036131 17 H 0.005666 0.000021 -0.000027 0.004686 -0.034342 0.361250 18 H -0.008918 0.001680 -0.001249 -0.007980 -0.038264 0.365960 19 H -0.037291 0.006604 -0.000197 -0.000092 0.003083 -0.057019 7 8 9 10 11 12 1 C 0.699395 0.363435 -0.027339 -0.036012 -0.003398 0.005128 2 C -0.048830 -0.053776 0.366720 0.366237 -0.042089 -0.034865 3 C -0.003811 0.003026 -0.033274 -0.038078 0.374951 0.367037 4 C -0.003375 -0.000091 0.004607 -0.008168 -0.040258 -0.035716 5 C -0.039509 -0.000193 -0.000022 -0.001237 -0.006299 0.005073 6 C 0.377282 0.006615 0.000010 0.001567 -0.000311 -0.000152 7 C 4.872200 -0.038681 0.005663 -0.008927 0.001101 0.000068 8 H -0.038681 0.608359 -0.007166 0.004297 0.000657 -0.000197 9 H 0.005663 -0.007166 0.590951 -0.036111 -0.001431 -0.005486 10 H -0.008927 0.004297 -0.036111 0.597860 0.005886 -0.001315 11 H 0.001101 0.000657 -0.001431 0.005886 0.602356 -0.036161 12 H 0.000068 -0.000197 -0.005486 -0.001315 -0.036161 0.607583 13 H -0.000201 0.000005 -0.000201 0.000046 -0.002877 -0.004587 14 H -0.000119 -0.000005 0.000037 0.006613 0.005940 -0.002705 15 H -0.003179 -0.000058 -0.000011 0.000146 0.005215 0.000080 16 H 0.005308 0.000005 0.000004 0.000039 0.000085 -0.000176 17 H -0.027986 -0.000211 -0.000001 -0.000037 -0.000011 0.000004 18 H -0.035402 -0.000123 -0.000038 0.003141 0.000146 0.000039 19 H 0.360928 -0.010776 -0.000206 -0.000127 -0.000061 0.000005 13 14 15 16 17 18 1 C -0.000199 -0.000094 0.001177 0.000071 0.005666 -0.008918 2 C 0.005028 -0.006916 -0.000354 -0.000159 0.000021 0.001680 3 C -0.034596 -0.040963 -0.005932 0.005098 -0.000027 -0.001249 4 C 0.368876 0.371436 -0.039511 -0.036245 0.004686 -0.007980 5 C -0.035250 -0.042075 0.374012 0.361556 -0.034342 -0.038264 6 C 0.005088 -0.007094 -0.042426 -0.036131 0.361250 0.365960 7 C -0.000201 -0.000119 -0.003179 0.005308 -0.027986 -0.035402 8 H 0.000005 -0.000005 -0.000058 0.000005 -0.000211 -0.000123 9 H -0.000201 0.000037 -0.000011 0.000004 -0.000001 -0.000038 10 H 0.000046 0.006613 0.000146 0.000039 -0.000037 0.003141 11 H -0.002877 0.005940 0.005215 0.000085 -0.000011 0.000146 12 H -0.004587 -0.002705 0.000080 -0.000176 0.000004 0.000039 13 H 0.614228 -0.037484 -0.002936 -0.004664 -0.000211 0.000041 14 H -0.037484 0.616423 0.005983 -0.002693 0.000043 0.006619 15 H -0.002936 0.005983 0.606636 -0.037963 -0.001413 0.005953 16 H -0.004664 -0.002693 -0.037963 0.633086 -0.005704 -0.001251 17 H -0.000211 0.000043 -0.001413 -0.005704 0.620155 -0.038084 18 H 0.000041 0.006619 0.005953 -0.001251 -0.038084 0.600574 19 H 0.000005 -0.000006 0.000669 -0.000210 -0.007334 0.004429 19 1 C -0.037291 2 C 0.006604 3 C -0.000197 4 C -0.000092 5 C 0.003083 6 C -0.057019 7 C 0.360928 8 H -0.010776 9 H -0.000206 10 H -0.000127 11 H -0.000061 12 H 0.000005 13 H 0.000005 14 H -0.000006 15 H 0.000669 16 H -0.000210 17 H -0.007334 18 H 0.004429 19 H 0.623530 Mulliken atomic charges: 1 1 C -0.108062 2 C -0.302193 3 C -0.250551 4 C -0.259627 5 C -0.247606 6 C -0.296429 7 C -0.111921 8 H 0.124878 9 H 0.143294 10 H 0.144181 11 H 0.136560 12 H 0.136341 13 H 0.129891 14 H 0.127062 15 H 0.133912 16 H 0.119944 17 H 0.123535 18 H 0.142728 19 H 0.114065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016816 2 C -0.014718 3 C 0.022350 4 C -0.002674 5 C 0.006250 6 C -0.030166 7 C 0.002143 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.000158 2 C 0.112782 3 C 0.114657 4 C 0.113888 5 C 0.118521 6 C 0.121708 7 C -0.014580 8 H -0.016940 9 H -0.041726 10 H -0.043262 11 H -0.042267 12 H -0.059296 13 H -0.059503 14 H -0.052139 15 H -0.045372 16 H -0.074607 17 H -0.058741 18 H -0.046489 19 H -0.026476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017098 2 C 0.027794 3 C 0.013093 4 C 0.002246 5 C -0.001458 6 C 0.016479 7 C -0.041056 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 768.4487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2512 Y= 0.3880 Z= 0.0536 Tot= 0.4653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8020 YY= -43.2834 ZZ= -45.0149 XY= 0.0550 XZ= -0.7510 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4352 YY= 1.0834 ZZ= -0.6481 XY= 0.0550 XZ= -0.7510 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3850 YYY= 2.5860 ZZZ= 1.1908 XYY= 2.0671 XXY= 0.9908 XXZ= -3.1235 XZZ= -1.4002 YZZ= 0.2973 YYZ= -0.3887 XYZ= -0.0321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.6169 YYYY= -460.6894 ZZZZ= -108.1667 XXXY= 0.3010 XXXZ= -7.0334 YYYX= 0.0840 YYYZ= 0.2189 ZZZX= 0.7457 ZZZY= -0.0092 XXYY= -152.7237 XXZZ= -100.0567 YYZZ= -98.5764 XXYZ= -0.1338 YYXZ= -2.8090 ZZXY= 0.0647 N-N= 3.077492326909D+02 E-N=-1.248679972854D+03 KE= 2.713208625455D+02 Exact polarizability: 71.075 -0.016 80.777 -3.241 0.011 54.827 Approx polarizability: 91.182 -0.011 114.789 -5.141 0.024 82.505 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007328680 0.032922919 0.005089017 2 6 0.000783550 -0.008000490 -0.012809008 3 6 0.003118579 -0.007356802 0.010375814 4 6 0.010432982 0.000181568 -0.010656239 5 6 0.003172799 0.007585261 0.010532739 6 6 0.000638835 0.008733436 -0.012775385 7 6 -0.006915269 -0.032811673 0.004826040 8 1 0.003771045 0.001372832 -0.001966056 9 1 0.001663349 0.005045787 0.000491487 10 1 -0.000604963 -0.000170149 0.006426832 11 1 0.000722620 0.000665598 -0.005955999 12 1 -0.003630979 0.004853948 0.000889847 13 1 -0.006268741 -0.000012855 -0.001377691 14 1 -0.001391507 -0.000040737 0.007115492 15 1 0.000869358 -0.000562668 -0.006064564 16 1 -0.004087253 -0.005379775 0.001052404 17 1 0.001910176 -0.005708383 0.000375583 18 1 -0.000812758 0.000218530 0.006493534 19 1 0.003956856 -0.001536348 -0.002063848 ------------------------------------------------------------------- Cartesian Forces: Max 0.032922919 RMS 0.008161012 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7492326909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 307.7492326909 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) = -273.953415389 A.U. after 8 cycles Convg = 0.4582D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 68.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17806 -10.17805 -10.17403 -10.17395 -10.17372 Alpha occ. eigenvalues -- -10.17006 -10.16902 -0.81627 -0.75362 -0.75032 Alpha occ. eigenvalues -- -0.64897 -0.62945 -0.55832 -0.50895 -0.48367 Alpha occ. eigenvalues -- -0.45238 -0.42151 -0.42073 -0.39876 -0.39585 Alpha occ. eigenvalues -- -0.35473 -0.35030 -0.32477 -0.31894 -0.31401 Alpha occ. eigenvalues -- -0.30032 -0.23557 Alpha virt. eigenvalues -- 0.03076 0.08687 0.11602 0.12938 0.14101 Alpha virt. eigenvalues -- 0.15897 0.16721 0.17335 0.18237 0.19040 Alpha virt. eigenvalues -- 0.19893 0.21226 0.21591 0.21898 0.23575 Alpha virt. eigenvalues -- 0.25043 0.28213 0.31057 0.34072 0.42264 Alpha virt. eigenvalues -- 0.49044 0.52085 0.53402 0.54619 0.54888 Alpha virt. eigenvalues -- 0.58246 0.58753 0.62645 0.63908 0.65357 Alpha virt. eigenvalues -- 0.67456 0.69205 0.69712 0.71021 0.74459 Alpha virt. eigenvalues -- 0.80549 0.82097 0.83372 0.86047 0.87064 Alpha virt. eigenvalues -- 0.88244 0.88975 0.89441 0.90676 0.94492 Alpha virt. eigenvalues -- 0.94974 0.95352 0.95725 0.98498 0.99242 Alpha virt. eigenvalues -- 1.01515 1.09889 1.10207 1.14946 1.15726 Alpha virt. eigenvalues -- 1.32153 1.39904 1.40081 1.49115 1.51269 Alpha virt. eigenvalues -- 1.54368 1.56537 1.67123 1.68432 1.77200 Alpha virt. eigenvalues -- 1.77823 1.80439 1.87553 1.87609 1.88626 Alpha virt. eigenvalues -- 1.90743 1.92189 1.99039 2.01107 2.05177 Alpha virt. eigenvalues -- 2.10642 2.12006 2.16539 2.21293 2.28384 Alpha virt. eigenvalues -- 2.33070 2.35106 2.37029 2.37285 2.37816 Alpha virt. eigenvalues -- 2.41762 2.46923 2.54609 2.59451 2.63094 Alpha virt. eigenvalues -- 2.67266 2.68324 2.74326 2.84634 3.01552 Alpha virt. eigenvalues -- 4.09383 4.20367 4.22378 4.41243 4.43842 Alpha virt. eigenvalues -- 4.53836 4.60617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865622 0.377998 -0.039476 -0.003573 -0.003356 -0.048466 2 C 0.377998 5.047513 0.373472 -0.040093 -0.002104 -0.009412 3 C -0.039476 0.373472 4.983130 0.385885 -0.041650 -0.002104 4 C -0.003573 -0.040093 0.385885 4.995539 0.385884 -0.040093 5 C -0.003356 -0.002104 -0.041650 0.385884 4.983131 0.373471 6 C -0.048466 -0.009412 -0.002104 -0.040093 0.373471 5.047512 7 C 0.700237 -0.048466 -0.003356 -0.003573 -0.039476 0.377999 8 H 0.362972 -0.055391 0.003001 -0.000092 -0.000192 0.006596 9 H -0.027443 0.364437 -0.033446 0.004662 -0.000029 0.000018 10 H -0.036080 0.363398 -0.038578 -0.008352 -0.001247 0.001615 11 H -0.003272 -0.041756 0.377088 -0.039359 -0.005917 -0.000330 12 H 0.005241 -0.035929 0.363872 -0.036317 0.005081 -0.000150 13 H -0.000200 0.005056 -0.034543 0.370003 -0.034543 0.005056 14 H -0.000103 -0.007254 -0.042013 0.368572 -0.042013 -0.007254 15 H 0.001081 -0.000330 -0.005917 -0.039359 0.377089 -0.041756 16 H 0.000058 -0.000150 0.005081 -0.036317 0.363872 -0.035929 17 H 0.005622 0.000018 -0.000029 0.004662 -0.033446 0.364437 18 H -0.009086 0.001615 -0.001247 -0.008353 -0.038578 0.363399 19 H -0.037240 0.006596 -0.000192 -0.000092 0.003001 -0.055391 7 8 9 10 11 12 1 C 0.700237 0.362972 -0.027443 -0.036080 -0.003272 0.005241 2 C -0.048466 -0.055391 0.364437 0.363398 -0.041756 -0.035929 3 C -0.003356 0.003001 -0.033446 -0.038578 0.377088 0.363872 4 C -0.003573 -0.000092 0.004662 -0.008352 -0.039359 -0.036317 5 C -0.039476 -0.000192 -0.000029 -0.001247 -0.005917 0.005081 6 C 0.377999 0.006596 0.000018 0.001615 -0.000330 -0.000150 7 C 4.865623 -0.037240 0.005622 -0.009086 0.001081 0.000058 8 H -0.037240 0.610479 -0.007179 0.004424 0.000649 -0.000199 9 H 0.005622 -0.007179 0.604531 -0.037999 -0.001457 -0.005617 10 H -0.009086 0.004424 -0.037999 0.612271 0.005915 -0.001235 11 H 0.001081 0.000649 -0.001457 0.005915 0.591401 -0.036261 12 H 0.000058 -0.000199 -0.005617 -0.001235 -0.036261 0.622481 13 H -0.000200 0.000005 -0.000204 0.000039 -0.002908 -0.004623 14 H -0.000103 -0.000005 0.000036 0.006841 0.005953 -0.002678 15 H -0.003272 -0.000058 -0.000011 0.000146 0.005026 0.000084 16 H 0.005241 0.000005 0.000004 0.000040 0.000084 -0.000178 17 H -0.027443 -0.000207 -0.000001 -0.000038 -0.000011 0.000004 18 H -0.036080 -0.000129 -0.000038 0.003234 0.000146 0.000040 19 H 0.362972 -0.010638 -0.000207 -0.000129 -0.000058 0.000005 13 14 15 16 17 18 1 C -0.000200 -0.000103 0.001081 0.000058 0.005622 -0.009086 2 C 0.005056 -0.007254 -0.000330 -0.000150 0.000018 0.001615 3 C -0.034543 -0.042013 -0.005917 0.005081 -0.000029 -0.001247 4 C 0.370003 0.368572 -0.039359 -0.036317 0.004662 -0.008353 5 C -0.034543 -0.042013 0.377089 0.363872 -0.033446 -0.038578 6 C 0.005056 -0.007254 -0.041756 -0.035929 0.364437 0.363399 7 C -0.000200 -0.000103 -0.003272 0.005241 -0.027443 -0.036080 8 H 0.000005 -0.000005 -0.000058 0.000005 -0.000207 -0.000129 9 H -0.000204 0.000036 -0.000011 0.000004 -0.000001 -0.000038 10 H 0.000039 0.006841 0.000146 0.000040 -0.000038 0.003234 11 H -0.002908 0.005953 0.005026 0.000084 -0.000011 0.000146 12 H -0.004623 -0.002678 0.000084 -0.000178 0.000004 0.000040 13 H 0.609612 -0.038116 -0.002908 -0.004623 -0.000204 0.000039 14 H -0.038116 0.629452 0.005953 -0.002678 0.000036 0.006841 15 H -0.002908 0.005953 0.591400 -0.036261 -0.001456 0.005915 16 H -0.004623 -0.002678 -0.036261 0.622480 -0.005617 -0.001235 17 H -0.000204 0.000036 -0.001456 -0.005617 0.604531 -0.037999 18 H 0.000039 0.006841 0.005915 -0.001235 -0.037999 0.612270 19 H 0.000005 -0.000005 0.000649 -0.000199 -0.007179 0.004424 19 1 C -0.037240 2 C 0.006596 3 C -0.000192 4 C -0.000092 5 C 0.003001 6 C -0.055391 7 C 0.362972 8 H -0.010638 9 H -0.000207 10 H -0.000129 11 H -0.000058 12 H 0.000005 13 H 0.000005 14 H -0.000005 15 H 0.000649 16 H -0.000199 17 H -0.007179 18 H 0.004424 19 H 0.610478 Mulliken atomic charges: 1 1 C -0.110537 2 C -0.299219 3 C -0.248979 4 C -0.259631 5 C -0.248978 6 C -0.299218 7 C -0.110539 8 H 0.123199 9 H 0.134318 10 H 0.134823 11 H 0.143988 12 H 0.126323 13 H 0.133259 14 H 0.118539 15 H 0.143988 16 H 0.126323 17 H 0.134318 18 H 0.134823 19 H 0.123200 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012662 2 C -0.030077 3 C 0.021332 4 C -0.007834 5 C 0.021333 6 C -0.030077 7 C 0.012661 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.008596 2 C 0.119852 3 C 0.114330 4 C 0.115802 5 C 0.114326 6 C 0.119852 7 C -0.008596 8 H -0.018725 9 H -0.050116 10 H -0.051684 11 H -0.037161 12 H -0.067909 13 H -0.057191 14 H -0.058590 15 H -0.037160 16 H -0.067909 17 H -0.050116 18 H -0.051683 19 H -0.018724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027321 2 C 0.018053 3 C 0.009259 4 C 0.000020 5 C 0.009256 6 C 0.018053 7 C -0.027320 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 768.4144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2356 Y= 0.0000 Z= -0.2098 Tot= 0.3155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7171 YY= -43.2845 ZZ= -45.0527 XY= 0.0002 XZ= -0.6968 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3657 YY= 1.0669 ZZ= -0.7012 XY= 0.0002 XZ= -0.6968 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5919 YYY= -0.0007 ZZZ= 0.3587 XYY= 2.1192 XXY= 0.0004 XXZ= -3.6327 XZZ= -1.4192 YZZ= 0.0002 YYZ= -0.9097 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.5263 YYYY= -460.7517 ZZZZ= -108.4146 XXXY= 0.0011 XXXZ= -6.9156 YYYX= -0.0005 YYYZ= 0.0008 ZZZX= 1.0077 ZZZY= -0.0001 XXYY= -152.5953 XXZZ= -100.0090 YYZZ= -98.6231 XXYZ= 0.0002 YYXZ= -2.7816 ZZXY= 0.0001 N-N= 3.077492326909D+02 E-N=-1.248681360542D+03 KE= 2.713208212763D+02 Exact polarizability: 71.010 0.001 80.761 -3.251 0.000 54.864 Approx polarizability: 91.113 0.003 114.777 -5.145 0.001 82.563 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006849504 0.032862973 0.005182236 2 6 0.000685859 -0.008349911 -0.013061832 3 6 0.003135265 -0.007464563 0.010216426 4 6 0.010462600 -0.000001194 -0.010941010 5 6 0.003137551 0.007464073 0.010217413 6 6 0.000687581 0.008349467 -0.013062428 7 6 -0.006856001 -0.032861138 0.005183022 8 1 0.003702227 0.001389111 -0.002149848 9 1 0.001779537 0.005363376 0.000332356 10 1 -0.000782369 -0.000287681 0.006749630 11 1 0.000754139 0.000643704 -0.005713534 12 1 -0.003884643 0.005157549 0.000894456 13 1 -0.006146983 0.000000693 -0.001424822 14 1 -0.001391903 0.000000100 0.007464798 15 1 0.000754014 -0.000643830 -0.005713376 16 1 -0.003885708 -0.005156716 0.000894460 17 1 0.001778561 -0.005363930 0.000332316 18 1 -0.000782240 0.000287944 0.006749432 19 1 0.003702016 -0.001390027 -0.002149697 ------------------------------------------------------------------- Cartesian Forces: Max 0.032862973 RMS 0.008170284 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. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 307.7492326909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 129 RedAO= T NBF= 129 NBsUse= 129 1.00D-06 NBFU= 129 The nuclear repulsion energy is now 307.7492326909 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) = -273.953495078 A.U. after 8 cycles Convg = 0.4664D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 68.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17649 -10.17648 -10.17526 -10.17526 -10.17331 Alpha occ. eigenvalues -- -10.17077 -10.16973 -0.81630 -0.75408 -0.75001 Alpha occ. eigenvalues -- -0.64843 -0.62993 -0.55852 -0.50900 -0.48392 Alpha occ. eigenvalues -- -0.45257 -0.42190 -0.42084 -0.39863 -0.39454 Alpha occ. eigenvalues -- -0.35460 -0.35066 -0.32519 -0.31882 -0.31387 Alpha occ. eigenvalues -- -0.30076 -0.23588 Alpha virt. eigenvalues -- 0.03055 0.08698 0.11936 0.12676 0.14104 Alpha virt. eigenvalues -- 0.15679 0.16959 0.17112 0.18153 0.19401 Alpha virt. eigenvalues -- 0.19624 0.21307 0.21508 0.21866 0.23571 Alpha virt. eigenvalues -- 0.25013 0.28299 0.31110 0.34086 0.42182 Alpha virt. eigenvalues -- 0.49025 0.52049 0.53377 0.54583 0.54894 Alpha virt. eigenvalues -- 0.58351 0.58832 0.62503 0.63971 0.65304 Alpha virt. eigenvalues -- 0.67478 0.69168 0.69691 0.70989 0.74490 Alpha virt. eigenvalues -- 0.80535 0.82187 0.83356 0.86157 0.86899 Alpha virt. eigenvalues -- 0.88133 0.89092 0.89394 0.90466 0.94735 Alpha virt. eigenvalues -- 0.95001 0.95040 0.95976 0.98480 0.99262 Alpha virt. eigenvalues -- 1.01452 1.09892 1.10207 1.14998 1.15553 Alpha virt. eigenvalues -- 1.32174 1.39924 1.40127 1.49094 1.51277 Alpha virt. eigenvalues -- 1.54364 1.56518 1.67136 1.68406 1.77203 Alpha virt. eigenvalues -- 1.77813 1.80411 1.87503 1.87584 1.88640 Alpha virt. eigenvalues -- 1.90757 1.92167 1.99006 2.01130 2.05132 Alpha virt. eigenvalues -- 2.10687 2.12059 2.16524 2.21271 2.28416 Alpha virt. eigenvalues -- 2.33028 2.35137 2.37085 2.37305 2.37720 Alpha virt. eigenvalues -- 2.41771 2.46894 2.54663 2.59446 2.63075 Alpha virt. eigenvalues -- 2.67243 2.68337 2.74302 2.84600 3.01535 Alpha virt. eigenvalues -- 4.09376 4.20316 4.22384 4.41337 4.43743 Alpha virt. eigenvalues -- 4.53803 4.60666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868180 0.377967 -0.039192 -0.003579 -0.003986 -0.047988 2 C 0.377967 5.041506 0.373580 -0.040077 -0.002002 -0.008869 3 C -0.039192 0.373580 4.988080 0.385820 -0.041913 -0.002002 4 C -0.003579 -0.040077 0.385820 4.992042 0.385820 -0.040078 5 C -0.003986 -0.002002 -0.041913 0.385820 4.988081 0.373579 6 C -0.047988 -0.008869 -0.002002 -0.040078 0.373579 5.041506 7 C 0.698828 -0.047988 -0.003986 -0.003580 -0.039192 0.377967 8 H 0.361436 -0.055363 0.003108 -0.000090 -0.000198 0.006622 9 H -0.027893 0.363821 -0.034176 0.004632 -0.000021 0.000012 10 H -0.035330 0.368596 -0.037749 -0.007806 -0.001238 0.001629 11 H -0.003309 -0.042756 0.371665 -0.040409 -0.006325 -0.000335 12 H 0.005194 -0.035068 0.364951 -0.035659 0.005093 -0.000161 13 H -0.000200 0.005059 -0.035310 0.367747 -0.035310 0.005059 14 H -0.000111 -0.006761 -0.041023 0.374107 -0.041023 -0.006761 15 H 0.001198 -0.000335 -0.006325 -0.040409 0.371665 -0.042756 16 H 0.000081 -0.000161 0.005093 -0.035659 0.364951 -0.035068 17 H 0.005710 0.000012 -0.000021 0.004632 -0.034175 0.363821 18 H -0.008764 0.001629 -0.001238 -0.007806 -0.037749 0.368597 19 H -0.038768 0.006622 -0.000198 -0.000090 0.003108 -0.055362 7 8 9 10 11 12 1 C 0.698828 0.361436 -0.027893 -0.035330 -0.003309 0.005194 2 C -0.047988 -0.055363 0.363821 0.368596 -0.042756 -0.035068 3 C -0.003986 0.003108 -0.034176 -0.037749 0.371665 0.364951 4 C -0.003580 -0.000090 0.004632 -0.007806 -0.040409 -0.035659 5 C -0.039192 -0.000198 -0.000021 -0.001238 -0.006325 0.005093 6 C 0.377967 0.006622 0.000012 0.001629 -0.000335 -0.000161 7 C 4.868180 -0.038768 0.005710 -0.008763 0.001198 0.000081 8 H -0.038768 0.621341 -0.007323 0.004302 0.000677 -0.000207 9 H 0.005710 -0.007323 0.606192 -0.036195 -0.001387 -0.005572 10 H -0.008763 0.004302 -0.036195 0.586441 0.005923 -0.001331 11 H 0.001198 0.000677 -0.001387 0.005923 0.617888 -0.037858 12 H 0.000081 -0.000207 -0.005572 -0.001331 -0.037858 0.617895 13 H -0.000200 0.000005 -0.000208 0.000048 -0.002902 -0.004628 14 H -0.000111 -0.000005 0.000044 0.006396 0.005968 -0.002720 15 H -0.003309 -0.000061 -0.000011 0.000147 0.005408 0.000081 16 H 0.005194 0.000005 0.000004 0.000038 0.000081 -0.000175 17 H -0.027893 -0.000211 -0.000001 -0.000037 -0.000011 0.000004 18 H -0.035330 -0.000122 -0.000037 0.003047 0.000147 0.000038 19 H 0.361436 -0.010914 -0.000211 -0.000122 -0.000061 0.000005 13 14 15 16 17 18 1 C -0.000200 -0.000111 0.001198 0.000081 0.005710 -0.008764 2 C 0.005059 -0.006761 -0.000335 -0.000161 0.000012 0.001629 3 C -0.035310 -0.041023 -0.006325 0.005093 -0.000021 -0.001238 4 C 0.367747 0.374107 -0.040409 -0.035659 0.004632 -0.007806 5 C -0.035310 -0.041023 0.371665 0.364951 -0.034175 -0.037749 6 C 0.005059 -0.006761 -0.042756 -0.035068 0.363821 0.368597 7 C -0.000200 -0.000111 -0.003309 0.005194 -0.027893 -0.035330 8 H 0.000005 -0.000005 -0.000061 0.000005 -0.000211 -0.000122 9 H -0.000208 0.000044 -0.000011 0.000004 -0.000001 -0.000037 10 H 0.000048 0.006396 0.000147 0.000038 -0.000037 0.003047 11 H -0.002902 0.005968 0.005408 0.000081 -0.000011 0.000147 12 H -0.004628 -0.002720 0.000081 -0.000175 0.000004 0.000038 13 H 0.618863 -0.036849 -0.002902 -0.004628 -0.000208 0.000049 14 H -0.036849 0.603654 0.005968 -0.002720 0.000044 0.006396 15 H -0.002902 0.005968 0.617887 -0.037858 -0.001387 0.005923 16 H -0.004628 -0.002720 -0.037858 0.617895 -0.005572 -0.001331 17 H -0.000208 0.000044 -0.001387 -0.005572 0.606191 -0.036195 18 H 0.000049 0.006396 0.005923 -0.001331 -0.036195 0.586441 19 H 0.000005 -0.000005 0.000677 -0.000207 -0.007323 0.004302 19 1 C -0.038768 2 C 0.006622 3 C -0.000198 4 C -0.000090 5 C 0.003108 6 C -0.055362 7 C 0.361436 8 H -0.010914 9 H -0.000211 10 H -0.000122 11 H -0.000061 12 H 0.000005 13 H 0.000005 14 H -0.000005 15 H 0.000677 16 H -0.000207 17 H -0.007323 18 H 0.004302 19 H 0.621340 Mulliken atomic charges: 1 1 C -0.109474 2 C -0.299412 3 C -0.249165 4 C -0.259560 5 C -0.249164 6 C -0.299412 7 C -0.109476 8 H 0.115765 9 H 0.132619 10 H 0.152003 11 H 0.126400 12 H 0.130035 13 H 0.126510 14 H 0.135512 15 H 0.126400 16 H 0.130035 17 H 0.132618 18 H 0.152002 19 H 0.115765 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006291 2 C -0.014791 3 C 0.007270 4 C 0.002461 5 C 0.007271 6 C -0.014791 7 C 0.006289 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.006127 2 C 0.114612 3 C 0.118820 4 C 0.112049 5 C 0.118816 6 C 0.114612 7 C -0.006127 8 H -0.024688 9 H -0.050260 10 H -0.038140 11 H -0.050547 12 H -0.065906 13 H -0.061828 14 H -0.045748 15 H -0.050546 16 H -0.065906 17 H -0.050259 18 H -0.038139 19 H -0.024687 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030815 2 C 0.026213 3 C 0.002367 4 C 0.004472 5 C 0.002363 6 C 0.026213 7 C -0.030814 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 768.4797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2667 Y= 0.0000 Z= 0.3169 Tot= 0.4142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8857 YY= -43.2756 ZZ= -44.9808 XY= 0.0002 XZ= -0.8057 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5050 YY= 1.1051 ZZ= -0.6001 XY= 0.0002 XZ= -0.8057 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1785 YYY= -0.0006 ZZZ= 2.0212 XYY= 2.0155 XXY= 0.0004 XXZ= -2.6149 XZZ= -1.3791 YZZ= 0.0002 YYZ= 0.1329 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.6993 YYYY= -460.5380 ZZZZ= -107.9427 XXXY= 0.0012 XXXZ= -7.1516 YYYX= -0.0004 YYYZ= 0.0008 ZZZX= 0.4813 ZZZY= 0.0000 XXYY= -152.8320 XXZZ= -100.1084 YYZZ= -98.5327 XXYZ= 0.0002 YYXZ= -2.8385 ZZXY= 0.0001 N-N= 3.077492326909D+02 E-N=-1.248678686708D+03 KE= 2.713208564696D+02 Exact polarizability: 71.134 0.001 80.782 -3.229 0.000 54.793 Approx polarizability: 91.241 0.003 114.785 -5.134 0.001 82.455 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007385670 0.032845270 0.004731829 2 6 0.000741971 -0.008364119 -0.012541137 3 6 0.003139577 -0.007473360 0.010718640 4 6 0.010414718 -0.000001192 -0.010396455 5 6 0.003141863 0.007472874 0.010719621 6 6 0.000743699 0.008363658 -0.012541746 7 6 -0.007392165 -0.032843324 0.004732619 8 1 0.004022640 0.001508744 -0.001883481 9 1 0.001788787 0.005357365 0.000537264 10 1 -0.000636240 -0.000102985 0.006193220 11 1 0.000840354 0.000583238 -0.006331938 12 1 -0.003822328 0.005053558 0.001044579 13 1 -0.006392360 0.000000720 -0.001331257 14 1 -0.001395783 0.000000104 0.006788501 15 1 0.000840246 -0.000583377 -0.006331774 16 1 -0.003823379 -0.005052745 0.001044585 17 1 0.001787807 -0.005357905 0.000537229 18 1 -0.000636143 0.000103201 0.006193031 19 1 0.004022405 -0.001509724 -0.001883330 ------------------------------------------------------------------- Cartesian Forces: Max 0.032845270 RMS 0.008150123 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= 2 J= 1 Difference= 1.7763136378D-04 Isotropic polarizability= 68.89 Bohr**3. 1 2 3 1 0.710735D+02 2 0.113660D-02 0.807726D+02 3 -0.323969D+01 0.339912D-03 0.548270D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.1552535150D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 19 D= 7.1497263054D-04 Max difference in off-diagonal hyperpolarizabilities= 4.5848333362D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.141768D+02 K= 2 block: 1 2 1 0.311844D-02 2 0.875990D+01 -0.364146D-02 K= 3 block: 1 2 3 1 -0.328371D+02 2 0.249390D-02 -0.538923D+01 3 -0.581938D+01 0.131405D-02 0.189747D+02 Full mass-weighted force constant matrix: Low frequencies --- -89.9834 -59.9582 -48.5475 -0.0006 -0.0001 0.0006 Low frequencies --- 55.4165 152.7504 276.0767 Diagonal vibrational polarizability: 1.3572321 0.8766387 4.0884458 Diagonal vibrational hyperpolarizability: 39.2947591 -0.0018677 -91.1964570 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 -- 50.0049 151.5619 275.8329 Red. masses -- 1.8072 1.9782 2.3859 Frc consts -- 0.0027 0.0268 0.1070 IR Inten -- 0.2017 0.0076 0.1213 Raman Activ -- 0.7880 1.0689 3.9198 Depolar (P) -- 0.6488 0.7500 0.7500 Depolar (U) -- 0.7870 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 0.02 0.05 0.10 0.09 0.04 0.10 2 6 0.01 -0.09 0.11 -0.03 -0.01 0.09 0.09 0.10 -0.01 3 6 0.03 0.02 0.03 0.08 -0.04 -0.12 0.07 -0.10 0.07 4 6 -0.03 0.00 -0.11 0.00 0.04 0.00 0.00 -0.10 0.00 5 6 0.03 -0.02 0.03 -0.08 -0.04 0.12 -0.07 -0.10 -0.07 6 6 0.01 0.09 0.11 0.03 -0.01 -0.09 -0.09 0.10 0.01 7 6 -0.02 0.00 -0.09 -0.02 0.05 -0.10 -0.09 0.04 -0.10 8 1 -0.13 0.04 -0.27 0.03 0.09 0.16 0.16 -0.01 0.17 9 1 0.01 -0.06 0.36 -0.03 0.01 0.22 0.00 0.08 -0.33 10 1 -0.01 -0.36 0.07 -0.16 -0.12 0.06 0.17 0.42 0.05 11 1 0.08 0.12 0.03 0.28 -0.25 -0.10 0.08 -0.11 0.07 12 1 0.03 0.01 0.07 0.05 0.02 -0.40 0.04 -0.12 0.03 13 1 0.05 0.00 -0.29 0.00 0.04 0.00 0.00 0.03 0.00 14 1 -0.22 0.00 -0.13 0.00 0.17 0.00 0.00 -0.19 0.00 15 1 0.08 -0.12 0.03 -0.28 -0.25 0.10 -0.08 -0.11 -0.07 16 1 0.03 -0.01 0.07 -0.05 0.02 0.40 -0.04 -0.12 -0.03 17 1 0.01 0.06 0.36 0.03 0.01 -0.22 0.00 0.08 0.33 18 1 -0.01 0.36 0.07 0.16 -0.12 -0.06 -0.17 0.42 -0.05 19 1 -0.13 -0.04 -0.27 -0.03 0.09 -0.16 -0.16 -0.01 -0.17 4 5 6 A A A Frequencies -- 300.9732 333.1457 439.1641 Red. masses -- 1.7445 2.6470 1.3793 Frc consts -- 0.0931 0.1731 0.1567 IR Inten -- 0.0238 1.0952 1.2595 Raman Activ -- 1.0261 2.2798 1.0073 Depolar (P) -- 0.1514 0.6891 0.7418 Depolar (U) -- 0.2630 0.8159 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.01 2 6 -0.03 -0.10 0.01 -0.02 0.11 0.07 -0.03 -0.03 -0.03 3 6 0.00 -0.09 -0.08 0.07 0.05 -0.06 -0.04 0.08 -0.03 4 6 -0.02 0.00 0.13 0.20 0.00 0.02 0.10 0.00 -0.02 5 6 0.00 0.09 -0.08 0.07 -0.05 -0.06 -0.04 -0.08 -0.03 6 6 -0.03 0.10 0.01 -0.02 -0.11 0.07 -0.03 0.03 -0.03 7 6 0.04 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.01 8 1 0.01 0.04 0.01 -0.27 -0.06 -0.31 0.09 0.02 0.18 9 1 -0.06 -0.07 0.19 0.06 0.09 0.09 0.02 -0.02 0.18 10 1 -0.11 -0.26 -0.02 -0.10 0.09 0.06 -0.11 -0.21 -0.06 11 1 0.09 -0.33 -0.07 0.20 -0.03 -0.05 -0.20 0.32 -0.04 12 1 0.04 0.01 -0.30 -0.05 0.00 -0.20 -0.05 -0.02 0.26 13 1 -0.12 0.00 0.38 0.10 0.00 0.25 -0.03 0.00 0.30 14 1 0.28 0.00 0.16 0.43 0.00 0.05 0.42 0.00 0.01 15 1 0.09 0.33 -0.07 0.20 0.03 -0.05 -0.20 -0.32 -0.04 16 1 0.04 -0.01 -0.30 -0.05 0.00 -0.20 -0.05 0.02 0.26 17 1 -0.06 0.07 0.19 0.06 -0.09 0.09 0.02 0.02 0.18 18 1 -0.11 0.26 -0.02 -0.10 -0.09 0.06 -0.11 0.21 -0.06 19 1 0.01 -0.04 0.01 -0.27 0.06 -0.31 0.09 -0.02 0.18 7 8 9 A A A Frequencies -- 457.3072 624.9696 679.8310 Red. masses -- 2.8775 1.9388 1.4047 Frc consts -- 0.3545 0.4462 0.3825 IR Inten -- 0.0780 0.2265 21.6263 Raman Activ -- 2.6455 1.6534 5.6157 Depolar (P) -- 0.7500 0.7500 0.4781 Depolar (U) -- 0.8571 0.8571 0.6469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.20 0.15 0.07 0.04 0.09 0.00 0.08 2 6 -0.09 -0.01 -0.02 0.04 -0.04 -0.08 0.02 -0.01 0.01 3 6 -0.10 0.07 -0.04 -0.02 0.00 -0.06 -0.04 0.00 -0.03 4 6 0.00 0.05 0.00 0.00 -0.03 0.00 -0.06 0.00 -0.02 5 6 0.10 0.07 0.04 0.02 0.00 0.06 -0.04 0.00 -0.03 6 6 0.09 -0.01 0.02 -0.04 -0.04 0.08 0.02 0.01 0.01 7 6 0.01 -0.12 -0.20 -0.15 0.07 -0.04 0.09 0.00 0.08 8 1 0.01 -0.04 0.35 0.24 -0.02 0.11 -0.25 0.03 -0.56 9 1 0.04 -0.08 -0.27 -0.04 0.03 0.23 0.00 -0.02 -0.11 10 1 -0.21 0.32 0.02 -0.11 -0.30 -0.13 -0.07 0.14 0.02 11 1 -0.16 0.12 -0.04 -0.29 0.20 -0.08 -0.10 0.11 -0.04 12 1 -0.07 0.08 0.05 0.03 -0.06 0.27 0.02 0.01 0.09 13 1 0.00 -0.10 0.00 0.00 -0.07 0.00 -0.14 0.00 0.17 14 1 0.00 0.09 0.00 0.00 0.07 0.00 0.15 0.00 0.00 15 1 0.16 0.12 0.04 0.29 0.20 0.08 -0.10 -0.11 -0.04 16 1 0.07 0.08 -0.05 -0.03 -0.06 -0.27 0.02 -0.01 0.09 17 1 -0.04 -0.08 0.27 0.04 0.03 -0.23 0.00 0.02 -0.11 18 1 0.21 0.32 -0.02 0.11 -0.30 0.13 -0.07 -0.14 0.02 19 1 -0.01 -0.04 -0.35 -0.24 -0.02 -0.11 -0.25 -0.03 -0.56 10 11 12 A A A Frequencies -- 739.0537 811.4936 820.1219 Red. masses -- 2.8594 1.9560 1.4392 Frc consts -- 0.9202 0.7589 0.5703 IR Inten -- 0.1278 2.4408 8.7885 Raman Activ -- 14.2992 0.1580 1.4431 Depolar (P) -- 0.1234 0.7500 0.2785 Depolar (U) -- 0.2197 0.8571 0.4356 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.03 0.08 -0.05 -0.02 0.02 0.01 0.05 2 6 0.06 0.15 0.03 0.04 0.08 0.04 -0.02 0.04 -0.07 3 6 -0.07 0.17 -0.04 -0.13 0.06 0.00 0.01 -0.02 0.00 4 6 -0.15 0.00 0.07 0.00 -0.07 0.00 0.10 0.00 0.09 5 6 -0.07 -0.17 -0.04 0.13 0.06 0.00 0.01 0.02 0.00 6 6 0.06 -0.15 0.03 -0.04 0.08 -0.04 -0.02 -0.04 -0.07 7 6 0.08 -0.02 -0.03 -0.08 -0.05 0.02 0.02 -0.01 0.05 8 1 0.13 -0.02 0.02 0.17 -0.20 -0.03 -0.07 -0.02 -0.18 9 1 0.16 0.16 0.34 0.11 0.08 0.19 0.00 0.07 0.22 10 1 0.00 -0.15 -0.02 0.09 -0.09 0.02 -0.22 -0.20 -0.13 11 1 0.04 -0.10 -0.03 0.05 -0.25 0.02 -0.24 -0.14 -0.02 12 1 -0.09 0.24 -0.32 -0.21 0.10 -0.34 -0.04 -0.07 0.05 13 1 -0.15 0.00 0.06 0.00 -0.29 0.00 0.30 0.00 -0.39 14 1 -0.16 0.00 0.07 0.00 -0.25 0.00 -0.40 0.00 0.03 15 1 0.04 0.10 -0.03 -0.05 -0.25 -0.02 -0.24 0.13 -0.02 16 1 -0.09 -0.24 -0.32 0.21 0.10 0.34 -0.04 0.07 0.05 17 1 0.16 -0.16 0.34 -0.11 0.08 -0.19 0.00 -0.07 0.22 18 1 0.00 0.15 -0.02 -0.09 -0.09 -0.02 -0.22 0.20 -0.13 19 1 0.13 0.02 0.02 -0.17 -0.20 0.03 -0.07 0.02 -0.18 13 14 15 A A A Frequencies -- 868.8497 885.0411 962.4956 Red. masses -- 3.0541 2.2069 2.4029 Frc consts -- 1.3584 1.0185 1.3116 IR Inten -- 0.0173 0.5469 4.2969 Raman Activ -- 1.6657 0.2970 1.5915 Depolar (P) -- 0.1352 0.7500 0.7479 Depolar (U) -- 0.2382 0.8571 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.04 -0.09 -0.06 -0.07 0.01 -0.05 0.01 0.01 2 6 -0.12 0.10 0.09 0.04 0.14 0.06 0.10 0.12 0.01 3 6 -0.08 -0.08 0.04 0.06 -0.01 -0.10 0.02 -0.16 -0.03 4 6 0.13 0.00 -0.08 0.00 -0.13 0.00 -0.11 0.00 -0.06 5 6 -0.08 0.08 0.04 -0.06 -0.01 0.10 0.02 0.16 -0.03 6 6 -0.12 -0.10 0.09 -0.04 0.14 -0.06 0.10 -0.12 0.01 7 6 0.16 -0.04 -0.09 0.06 -0.07 -0.01 -0.05 -0.01 0.01 8 1 0.13 0.17 0.00 -0.12 -0.09 -0.14 0.09 -0.21 0.03 9 1 -0.32 0.14 0.02 0.18 0.11 0.19 -0.08 0.20 0.26 10 1 0.02 0.11 0.11 -0.16 0.01 0.03 0.03 -0.19 -0.04 11 1 0.07 -0.03 0.05 -0.07 0.35 -0.11 -0.19 0.09 -0.05 12 1 -0.34 -0.26 -0.06 -0.13 -0.26 0.24 0.04 -0.23 0.25 13 1 0.11 0.00 -0.03 0.00 -0.09 0.00 -0.23 0.00 0.20 14 1 0.14 0.00 -0.08 0.00 0.16 0.00 0.20 0.00 -0.03 15 1 0.07 0.03 0.05 0.07 0.35 0.11 -0.19 -0.09 -0.05 16 1 -0.34 0.26 -0.06 0.13 -0.26 -0.24 0.04 0.23 0.25 17 1 -0.32 -0.14 0.02 -0.18 0.11 -0.19 -0.08 -0.20 0.26 18 1 0.02 -0.11 0.11 0.16 0.01 -0.03 0.03 0.19 -0.04 19 1 0.13 -0.17 0.00 0.12 -0.09 0.14 0.09 0.21 0.03 16 17 18 A A A Frequencies -- 967.0560 980.5064 1013.4202 Red. masses -- 1.6386 1.2625 2.1525 Frc consts -- 0.9029 0.7151 1.3025 IR Inten -- 0.0644 0.0469 0.2190 Raman Activ -- 0.1491 0.1692 3.2140 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.03 -0.05 0.00 -0.09 0.10 -0.07 -0.05 2 6 -0.02 0.07 -0.09 0.00 0.00 0.01 -0.13 0.06 0.04 3 6 0.06 0.00 0.07 0.00 0.00 -0.02 0.01 -0.07 0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 5 6 -0.06 0.00 -0.07 0.00 0.00 0.02 -0.01 -0.07 -0.04 6 6 0.02 0.07 0.09 0.00 0.00 -0.01 0.13 0.06 -0.04 7 6 0.06 -0.04 -0.03 0.05 0.00 0.09 -0.10 -0.07 0.05 8 1 0.00 0.00 0.19 0.30 -0.01 0.61 0.19 -0.28 -0.12 9 1 0.09 0.09 0.25 -0.01 0.00 -0.02 -0.35 0.12 0.04 10 1 -0.22 -0.22 -0.16 0.08 0.00 0.02 -0.13 0.03 0.03 11 1 -0.15 -0.26 0.04 0.05 0.09 -0.01 0.02 0.03 0.05 12 1 0.05 0.02 -0.04 -0.03 -0.04 0.02 -0.11 -0.16 0.05 13 1 0.00 0.36 0.00 0.00 -0.06 0.00 0.00 0.39 0.00 14 1 0.00 -0.39 0.00 0.00 0.11 0.00 0.00 0.29 0.00 15 1 0.15 -0.26 -0.04 -0.05 0.09 0.01 -0.02 0.03 -0.05 16 1 -0.05 0.02 0.04 0.03 -0.04 -0.02 0.11 -0.16 -0.05 17 1 -0.09 0.09 -0.25 0.01 0.00 0.02 0.35 0.12 -0.04 18 1 0.22 -0.22 0.16 -0.08 0.00 -0.02 0.13 0.03 -0.03 19 1 0.00 0.00 -0.19 -0.30 -0.01 -0.61 -0.19 -0.28 0.12 19 20 21 A A A Frequencies -- 1041.4433 1086.3083 1099.7904 Red. masses -- 2.0608 1.7974 2.2114 Frc consts -- 1.3169 1.2497 1.5759 IR Inten -- 0.2173 1.4883 0.8982 Raman Activ -- 9.3438 3.6110 2.3760 Depolar (P) -- 0.7259 0.0357 0.7500 Depolar (U) -- 0.8412 0.0689 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.00 0.00 -0.06 -0.06 0.01 0.02 2 6 -0.11 0.05 -0.01 0.04 -0.01 0.11 0.11 0.01 0.04 3 6 0.15 0.02 0.00 -0.01 -0.02 -0.11 -0.11 -0.11 -0.01 4 6 -0.11 0.00 0.06 0.01 0.00 0.09 0.00 0.17 0.00 5 6 0.15 -0.02 0.00 -0.01 0.02 -0.11 0.11 -0.11 0.01 6 6 -0.11 -0.05 -0.01 0.04 0.01 0.11 -0.11 0.01 -0.04 7 6 0.04 -0.02 -0.04 0.00 0.00 -0.06 0.06 0.01 -0.02 8 1 0.01 0.13 0.02 0.04 0.11 0.15 -0.08 0.09 0.06 9 1 -0.29 0.10 0.01 0.20 -0.08 -0.11 0.18 -0.01 0.05 10 1 -0.32 0.07 -0.03 -0.26 0.28 0.13 0.17 -0.05 0.03 11 1 0.08 0.19 0.00 -0.33 0.05 -0.14 -0.36 -0.22 -0.04 12 1 0.36 0.14 0.17 0.02 -0.07 0.16 -0.16 -0.16 0.03 13 1 -0.11 0.00 0.08 0.10 0.00 -0.15 0.00 0.36 0.00 14 1 -0.03 0.00 0.07 -0.24 0.00 0.06 0.00 0.35 0.00 15 1 0.08 -0.19 0.00 -0.33 -0.05 -0.14 0.36 -0.22 0.04 16 1 0.36 -0.14 0.17 0.02 0.07 0.16 0.16 -0.16 -0.03 17 1 -0.29 -0.10 0.01 0.20 0.08 -0.11 -0.18 -0.01 -0.05 18 1 -0.32 -0.07 -0.03 -0.26 -0.28 0.13 -0.17 -0.05 -0.03 19 1 0.01 -0.13 0.02 0.04 -0.11 0.15 0.08 0.09 -0.06 22 23 24 A A A Frequencies -- 1151.2365 1216.5195 1230.8313 Red. masses -- 1.2731 1.2098 1.2786 Frc consts -- 0.9941 1.0549 1.1413 IR Inten -- 0.5436 2.8577 1.1241 Raman Activ -- 0.5976 1.8254 1.4269 Depolar (P) -- 0.7500 0.7500 0.7458 Depolar (U) -- 0.8571 0.8571 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 0.04 0.02 -0.02 0.00 0.00 -0.01 2 6 -0.02 0.02 -0.07 -0.03 -0.05 0.00 0.02 0.02 -0.03 3 6 -0.01 0.00 0.04 0.02 0.05 -0.01 0.02 -0.01 0.08 4 6 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.02 0.00 -0.09 5 6 0.01 0.00 -0.04 -0.02 0.05 0.01 0.02 0.01 0.08 6 6 0.02 0.02 0.07 0.03 -0.05 0.00 0.02 -0.02 -0.03 7 6 0.02 -0.01 -0.06 -0.04 0.02 0.02 0.00 0.00 -0.01 8 1 -0.07 0.02 0.01 0.02 0.08 0.00 -0.14 0.30 0.09 9 1 -0.04 0.04 0.08 0.30 -0.14 -0.06 0.35 -0.06 0.06 10 1 0.39 -0.24 -0.07 -0.07 0.08 0.01 -0.38 0.06 -0.06 11 1 0.32 0.16 0.07 0.04 0.02 0.00 -0.07 -0.21 0.06 12 1 -0.20 -0.12 -0.07 -0.39 -0.25 -0.08 -0.06 -0.03 -0.05 13 1 0.00 -0.03 0.00 0.00 0.51 0.00 -0.11 0.00 0.11 14 1 0.00 0.36 0.00 0.00 -0.11 0.00 0.19 0.00 -0.07 15 1 -0.32 0.16 -0.07 -0.04 0.02 0.00 -0.07 0.21 0.06 16 1 0.20 -0.12 0.07 0.39 -0.25 0.08 -0.06 0.03 -0.05 17 1 0.04 0.04 -0.08 -0.30 -0.14 0.06 0.35 0.06 0.06 18 1 -0.39 -0.24 0.07 0.07 0.08 -0.01 -0.38 -0.06 -0.06 19 1 0.07 0.02 -0.01 -0.02 0.08 0.00 -0.14 -0.30 0.09 25 26 27 A A A Frequencies -- 1262.1000 1291.4681 1293.2100 Red. masses -- 1.1639 1.1313 1.1926 Frc consts -- 1.0923 1.1117 1.1751 IR Inten -- 0.8049 0.1596 7.1762 Raman Activ -- 1.3306 30.2251 6.8306 Depolar (P) -- 0.4891 0.7348 0.7500 Depolar (U) -- 0.6569 0.8471 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.02 0.03 0.01 -0.01 -0.01 0.02 2 6 -0.02 0.02 -0.02 0.04 0.01 0.01 -0.03 0.00 0.03 3 6 0.03 -0.02 -0.04 -0.03 0.01 -0.01 0.01 0.02 -0.07 4 6 -0.04 0.00 0.06 0.04 0.00 -0.04 0.00 0.00 0.00 5 6 0.03 0.02 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.07 6 6 -0.02 -0.02 -0.02 0.04 -0.01 0.01 0.03 0.00 -0.03 7 6 0.00 -0.01 0.02 -0.02 -0.03 0.01 0.01 -0.01 -0.02 8 1 -0.22 0.42 0.07 -0.17 0.34 0.09 0.00 -0.06 -0.01 9 1 0.17 -0.02 0.03 -0.28 0.09 0.01 -0.21 0.04 -0.05 10 1 0.31 -0.10 -0.01 0.18 -0.03 0.02 0.45 -0.08 0.06 11 1 0.13 0.21 -0.02 -0.23 -0.18 -0.03 -0.18 0.04 -0.10 12 1 -0.17 -0.19 0.04 0.27 0.23 0.00 0.03 0.00 0.02 13 1 0.00 0.00 -0.02 0.04 0.00 -0.03 0.00 0.32 0.00 14 1 -0.10 0.00 0.06 0.07 0.00 -0.04 0.00 -0.52 0.00 15 1 0.13 -0.21 -0.02 -0.23 0.18 -0.03 0.18 0.04 0.10 16 1 -0.17 0.19 0.04 0.26 -0.23 0.00 -0.03 0.00 -0.02 17 1 0.17 0.02 0.03 -0.28 -0.09 0.01 0.21 0.04 0.05 18 1 0.31 0.10 -0.01 0.18 0.03 0.02 -0.45 -0.08 -0.06 19 1 -0.22 -0.42 0.07 -0.17 -0.34 0.09 -0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 1352.7151 1353.2138 1363.7382 Red. masses -- 1.2985 1.4131 1.3234 Frc consts -- 1.3999 1.5246 1.4501 IR Inten -- 0.1686 0.4685 0.2724 Raman Activ -- 10.3619 6.4592 4.3098 Depolar (P) -- 0.7500 0.5816 0.7500 Depolar (U) -- 0.8571 0.7354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 0.01 0.00 0.02 -0.02 0.00 2 6 -0.10 0.02 0.01 0.11 -0.02 -0.02 -0.03 -0.01 0.00 3 6 0.01 -0.02 0.00 -0.07 -0.02 0.00 0.09 0.05 0.02 4 6 0.00 -0.04 0.00 0.03 0.00 0.04 0.00 0.03 0.00 5 6 -0.01 -0.02 0.00 -0.07 0.02 0.00 -0.09 0.05 -0.02 6 6 0.10 0.02 -0.01 0.11 0.02 -0.02 0.03 -0.01 0.00 7 6 -0.01 0.03 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 8 1 0.10 -0.15 -0.05 -0.07 0.14 0.06 -0.06 0.13 0.02 9 1 0.47 -0.12 0.05 -0.28 0.08 -0.03 -0.08 0.01 -0.01 10 1 0.24 0.01 0.04 -0.36 0.00 -0.06 0.13 0.00 0.02 11 1 -0.12 -0.10 -0.01 0.40 0.23 0.05 -0.33 -0.28 -0.03 12 1 0.25 0.14 0.07 -0.06 -0.01 -0.02 -0.22 -0.19 0.01 13 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 -0.54 0.00 14 1 0.00 0.27 0.00 -0.16 0.00 0.03 0.00 0.19 0.00 15 1 0.12 -0.10 0.01 0.40 -0.23 0.05 0.33 -0.28 0.03 16 1 -0.25 0.14 -0.07 -0.06 0.00 -0.02 0.22 -0.19 -0.01 17 1 -0.47 -0.12 -0.05 -0.27 -0.08 -0.03 0.08 0.01 0.01 18 1 -0.25 0.01 -0.04 -0.36 0.00 -0.06 -0.13 0.00 -0.02 19 1 -0.10 -0.15 0.05 -0.07 -0.14 0.06 0.06 0.13 -0.02 31 32 33 A A A Frequencies -- 1381.4963 1385.5091 1421.2010 Red. masses -- 1.4705 1.4050 1.4123 Frc consts -- 1.6535 1.5891 1.6807 IR Inten -- 0.6662 5.3504 0.8583 Raman Activ -- 3.7058 0.9524 2.1593 Depolar (P) -- 0.7500 0.7492 0.7500 Depolar (U) -- 0.8571 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.01 -0.09 0.08 0.04 2 6 -0.03 0.02 -0.01 0.04 -0.04 0.00 0.02 -0.03 0.00 3 6 0.01 -0.06 -0.01 0.09 0.08 0.01 0.02 0.03 0.01 4 6 0.00 0.18 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 5 6 -0.01 -0.06 0.01 0.08 -0.08 0.01 -0.02 0.03 -0.01 6 6 0.03 0.02 0.01 0.04 0.04 0.00 -0.02 -0.03 0.00 7 6 -0.01 0.01 0.00 -0.01 0.00 0.01 0.09 0.08 -0.04 8 1 0.02 -0.01 0.00 -0.03 0.02 0.01 0.24 -0.58 -0.12 9 1 0.27 -0.07 0.00 -0.36 0.06 -0.08 -0.06 -0.03 -0.09 10 1 0.00 -0.05 -0.02 -0.04 0.01 0.00 -0.08 -0.03 -0.02 11 1 0.15 0.19 0.01 -0.24 -0.14 -0.03 -0.01 -0.10 0.01 12 1 -0.09 -0.15 0.04 -0.41 -0.28 -0.08 -0.14 -0.10 0.02 13 1 0.00 -0.49 0.00 -0.08 0.00 0.07 0.00 -0.11 0.00 14 1 0.00 -0.61 0.00 0.01 0.00 0.01 0.00 0.01 0.00 15 1 -0.15 0.19 -0.01 -0.24 0.14 -0.03 0.01 -0.10 -0.01 16 1 0.09 -0.15 -0.04 -0.41 0.28 -0.08 0.14 -0.10 -0.02 17 1 -0.27 -0.07 0.00 -0.36 -0.06 -0.08 0.06 -0.03 0.09 18 1 0.00 -0.05 0.02 -0.04 -0.01 0.00 0.08 -0.03 0.02 19 1 -0.02 -0.01 0.00 -0.03 -0.02 0.01 -0.24 -0.58 0.12 34 35 36 A A A Frequencies -- 1494.9923 1496.3046 1498.7124 Red. masses -- 1.0911 1.0878 1.0954 Frc consts -- 1.4368 1.4349 1.4497 IR Inten -- 1.3743 0.1164 2.5485 Raman Activ -- 16.1483 31.5143 3.6050 Depolar (P) -- 0.7401 0.7500 0.7500 Depolar (U) -- 0.8506 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 2 6 -0.01 0.03 0.03 0.00 -0.03 -0.04 0.00 -0.02 -0.02 3 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.03 0.03 4 6 0.05 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.03 -0.03 6 6 -0.01 -0.03 0.03 0.00 -0.03 0.04 0.00 -0.02 0.02 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 -0.06 -0.01 9 1 0.04 -0.04 -0.31 -0.05 0.06 0.45 -0.01 0.01 0.21 10 1 -0.03 -0.30 -0.04 0.10 0.42 0.05 0.03 0.21 0.03 11 1 0.02 -0.09 0.00 0.15 -0.15 0.00 -0.28 0.35 -0.01 12 1 0.03 -0.01 0.09 0.00 -0.06 0.21 -0.04 0.08 -0.44 13 1 -0.19 0.00 0.50 0.00 0.00 0.00 0.00 -0.03 0.00 14 1 -0.53 0.00 -0.08 0.00 -0.06 0.00 0.00 0.02 0.00 15 1 0.02 0.09 0.00 -0.15 -0.15 0.00 0.28 0.35 0.01 16 1 0.03 0.01 0.09 0.00 -0.06 -0.21 0.04 0.08 0.44 17 1 0.04 0.04 -0.31 0.05 0.06 -0.45 0.01 0.01 -0.21 18 1 -0.03 0.30 -0.04 -0.10 0.42 -0.05 -0.03 0.21 -0.03 19 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.06 0.01 37 38 39 A A A Frequencies -- 1506.4086 1512.1471 1831.1996 Red. masses -- 1.0822 1.0907 7.3401 Frc consts -- 1.4469 1.4694 14.5018 IR Inten -- 11.3043 0.7166 1.7438 Raman Activ -- 3.9764 1.5148 14.3135 Depolar (P) -- 0.6646 0.2000 0.1215 Depolar (U) -- 0.7985 0.3333 0.2166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.53 0.03 2 6 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.01 -0.05 -0.01 3 6 -0.01 0.03 -0.03 0.02 -0.03 0.02 0.00 0.00 0.01 4 6 0.02 0.00 -0.02 0.04 0.00 -0.02 0.00 0.00 0.00 5 6 -0.01 -0.03 -0.03 0.02 0.03 0.02 0.00 0.00 0.01 6 6 0.00 0.02 -0.03 0.00 0.02 -0.02 0.01 0.05 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.53 0.03 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.33 -0.08 -0.17 9 1 -0.03 0.04 0.32 0.00 0.02 0.23 0.20 -0.12 -0.10 10 1 0.08 0.30 0.04 0.04 0.22 0.03 -0.02 0.01 0.01 11 1 0.19 -0.28 0.00 -0.20 0.29 0.00 -0.02 0.01 0.01 12 1 0.01 -0.09 0.33 0.00 0.07 -0.34 -0.03 -0.01 -0.04 13 1 -0.10 0.00 0.24 -0.12 0.00 0.35 0.00 0.00 0.00 14 1 -0.25 0.00 -0.04 -0.38 0.00 -0.05 0.00 0.00 0.00 15 1 0.19 0.28 0.00 -0.20 -0.29 0.00 -0.02 -0.01 0.01 16 1 0.01 0.09 0.33 0.00 -0.07 -0.34 -0.03 0.01 -0.04 17 1 -0.03 -0.04 0.32 0.00 -0.02 0.23 0.20 0.12 -0.10 18 1 0.08 -0.30 0.04 0.04 -0.22 0.03 -0.02 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.33 0.08 -0.17 40 41 42 A A A Frequencies -- 3108.2234 3109.7910 3112.3298 Red. masses -- 1.0633 1.0634 1.0611 Frc consts -- 6.0525 6.0590 6.0558 IR Inten -- 37.0648 14.6258 11.4996 Raman Activ -- 111.1726 9.8595 27.9678 Depolar (P) -- 0.1425 0.7500 0.7445 Depolar (U) -- 0.2495 0.8571 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.02 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.02 5 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 0.02 0.01 6 6 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.30 -0.05 0.08 0.30 -0.05 -0.01 -0.05 0.01 10 1 -0.06 -0.10 0.61 -0.06 -0.11 0.61 0.00 0.00 0.03 11 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.03 -0.01 -0.19 12 1 0.06 -0.08 -0.03 0.05 -0.06 -0.02 -0.23 0.29 0.10 13 1 0.03 0.00 0.02 0.00 0.00 0.00 0.56 0.00 0.25 14 1 0.01 0.00 -0.09 0.00 0.00 0.00 0.04 0.00 -0.51 15 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.03 0.01 -0.19 16 1 0.06 0.08 -0.03 -0.05 -0.06 0.02 -0.23 -0.29 0.10 17 1 0.08 -0.30 -0.05 -0.08 0.30 0.05 -0.01 0.05 0.01 18 1 -0.06 0.10 0.61 0.06 -0.11 -0.61 0.00 0.00 0.03 19 1 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3118.8089 3123.5794 3156.6606 Red. masses -- 1.0604 1.0618 1.1038 Frc consts -- 6.0773 6.1038 6.4806 IR Inten -- 41.3148 39.3634 41.3187 Raman Activ -- 57.2837 249.3966 92.0013 Depolar (P) -- 0.7500 0.0425 0.5797 Depolar (U) -- 0.8571 0.0816 0.7339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 3 6 -0.02 0.03 -0.03 0.01 -0.02 0.03 -0.02 0.02 0.02 4 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.05 0.00 -0.06 5 6 0.02 0.03 0.03 0.01 0.02 0.03 -0.02 -0.02 0.02 6 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.02 0.07 -0.01 -0.01 -0.04 0.01 0.03 0.12 -0.02 10 1 0.01 0.01 -0.07 -0.01 -0.02 0.11 0.01 0.01 -0.09 11 1 -0.06 0.01 0.44 0.05 0.00 -0.41 0.02 0.00 -0.21 12 1 0.32 -0.41 -0.14 -0.21 0.28 0.09 0.17 -0.22 -0.07 13 1 0.00 0.00 0.00 -0.26 0.00 -0.12 0.62 0.00 0.26 14 1 0.00 0.00 0.00 -0.05 0.00 0.53 -0.05 0.00 0.48 15 1 0.06 0.01 -0.44 0.05 0.00 -0.41 0.02 0.00 -0.21 16 1 -0.32 -0.41 0.14 -0.21 -0.28 0.09 0.17 0.22 -0.07 17 1 -0.02 0.07 0.01 -0.01 0.04 0.01 0.03 -0.12 -0.02 18 1 -0.01 0.01 0.07 -0.01 0.02 0.11 0.01 -0.01 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 3161.7646 3164.0162 3165.8315 Red. masses -- 1.0985 1.0991 1.1048 Frc consts -- 6.4701 6.4830 6.5240 IR Inten -- 75.8927 1.5735 1.3289 Raman Activ -- 1.2515 187.8468 47.1330 Depolar (P) -- 0.7500 0.5026 0.7500 Depolar (U) -- 0.8571 0.6689 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.03 -0.01 -0.05 0.03 0.01 0.02 -0.02 3 6 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.05 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.02 -0.02 0.05 6 6 0.01 -0.05 -0.03 -0.01 0.05 0.03 -0.01 0.02 0.02 7 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.11 -0.07 0.06 -0.07 -0.05 0.04 0.06 0.04 -0.03 9 1 0.15 0.55 -0.07 0.16 0.58 -0.08 -0.05 -0.19 0.02 10 1 0.02 0.03 -0.24 0.02 0.03 -0.25 -0.02 -0.03 0.19 11 1 -0.02 0.00 0.16 -0.01 0.00 0.09 -0.06 0.00 0.52 12 1 -0.15 0.19 0.06 -0.13 0.17 0.05 -0.22 0.28 0.08 13 1 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 0.02 0.00 -0.16 -0.01 0.00 0.09 0.06 0.00 -0.52 16 1 0.15 0.19 -0.06 -0.13 -0.17 0.05 0.22 0.28 -0.08 17 1 -0.15 0.55 0.07 0.16 -0.58 -0.08 0.05 -0.19 -0.02 18 1 -0.02 0.03 0.24 0.02 -0.03 -0.25 0.02 -0.03 -0.19 19 1 0.11 -0.07 -0.06 -0.07 0.05 0.04 -0.06 0.04 0.03 49 50 51 A A A Frequencies -- 3174.5860 3198.9931 3225.4835 Red. masses -- 1.1037 1.0842 1.0989 Frc consts -- 6.5538 6.5369 6.7358 IR Inten -- 97.7216 19.4783 51.3480 Raman Activ -- 18.6765 78.1374 176.9672 Depolar (P) -- 0.7500 0.7500 0.1526 Depolar (U) -- 0.8571 0.8571 0.2649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 2 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 3 6 -0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 8 1 -0.02 -0.01 0.01 0.54 0.33 -0.27 0.54 0.34 -0.27 9 1 0.03 0.11 -0.01 0.04 0.14 -0.02 0.02 0.09 -0.01 10 1 0.01 0.02 -0.14 0.01 0.01 -0.06 0.00 0.00 -0.02 11 1 0.06 0.01 -0.49 0.00 0.00 -0.02 0.00 0.00 -0.01 12 1 0.17 -0.21 -0.06 -0.01 0.01 0.00 -0.01 0.01 0.00 13 1 -0.27 0.00 -0.11 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.05 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.01 -0.49 0.00 0.00 0.02 0.00 0.00 -0.01 16 1 0.17 0.21 -0.06 0.01 0.01 0.00 -0.01 -0.01 0.00 17 1 0.03 -0.11 -0.01 -0.04 0.14 0.02 0.02 -0.09 -0.01 18 1 0.01 -0.02 -0.14 -0.01 0.01 0.06 0.00 0.00 -0.02 19 1 -0.02 0.01 0.01 -0.54 0.33 0.27 0.54 -0.34 -0.27 ------------------- - 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 Molecular mass: 96.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 563.09024 580.390951022.21203 X 0.99999 0.00007 -0.00462 Y -0.00007 1.00000 0.00000 Z 0.00462 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15382 0.14923 0.08473 Rotational constants (GHZ): 3.20507 3.10953 1.76553 Zero-point vibrational energy 463262.5 (Joules/Mol) 110.72239 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.95 218.06 396.86 433.03 479.32 (Kelvin) 631.86 657.96 899.19 978.12 1063.33 1167.56 1179.97 1250.08 1273.38 1384.81 1391.38 1410.73 1458.08 1498.40 1562.95 1582.35 1656.37 1750.30 1770.89 1815.88 1858.13 1860.64 1946.25 1946.97 1962.11 1987.66 1993.44 2044.79 2150.96 2152.85 2156.31 2167.38 2175.64 2634.68 4472.03 4474.29 4477.94 4487.26 4494.13 4541.72 4549.07 4552.31 4554.92 4567.52 4602.63 4640.75 Zero-point correction= 0.176447 (Hartree/Particle) Thermal correction to Energy= 0.183572 Thermal correction to Enthalpy= 0.184516 Thermal correction to Gibbs Free Energy= 0.145128 Sum of electronic and zero-point Energies= -273.776910 Sum of electronic and thermal Energies= -273.769785 Sum of electronic and thermal Enthalpies= -273.768841 Sum of electronic and thermal Free Energies= -273.808229 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.193 27.167 82.898 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.304 Vibrational 113.416 21.205 15.995 Vibration 1 0.595 1.978 4.817 Vibration 2 0.619 1.901 2.653 Vibration 3 0.677 1.718 1.559 Vibration 4 0.693 1.672 1.411 Vibration 5 0.715 1.609 1.245 Vibration 6 0.799 1.385 0.829 Vibration 7 0.815 1.345 0.774 Q Log10(Q) Ln(Q) Total Bot 0.176070D-66 -66.754314 -153.707489 Total V=0 0.254490D+15 14.405671 33.170283 Vib (Bot) 0.229837D-79 -79.638579 -183.374606 Vib (Bot) 1 0.413406D+01 0.616376 1.419259 Vib (Bot) 2 0.133726D+01 0.126215 0.290620 Vib (Bot) 3 0.698546D+00 -0.155805 -0.358754 Vib (Bot) 4 0.631526D+00 -0.199609 -0.459616 Vib (Bot) 5 0.559766D+00 -0.251994 -0.580236 Vib (Bot) 6 0.393899D+00 -0.404616 -0.931662 Vib (Bot) 7 0.372761D+00 -0.428569 -0.986817 Vib (V=0) 0.332205D+02 1.521406 3.503167 Vib (V=0) 1 0.466418D+01 0.668776 1.539913 Vib (V=0) 2 0.192767D+01 0.285034 0.656314 Vib (V=0) 3 0.135905D+01 0.133235 0.306786 Vib (V=0) 4 0.130550D+01 0.115776 0.266584 Vib (V=0) 5 0.125056D+01 0.097104 0.223590 Vib (V=0) 6 0.113652D+01 0.055577 0.127970 Vib (V=0) 7 0.112366D+01 0.050635 0.116591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370253D+08 7.568499 17.427113 Rotational 0.206903D+06 5.315766 12.240004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011732810 -0.018875555 0.025703507 2 6 0.011141218 -0.002583733 -0.010159235 3 6 -0.005797788 0.011621735 -0.002511433 4 6 0.000091128 -0.009253447 -0.011700329 5 6 -0.011784392 0.000865359 0.005949226 6 6 0.004443356 -0.014621953 -0.000691096 7 6 0.014595662 0.028442597 -0.011514162 8 1 -0.001791851 -0.003191672 -0.002768294 9 1 -0.003588173 -0.003951143 0.001901534 10 1 -0.003628691 0.004557665 0.002882393 11 1 0.003114546 -0.004580582 -0.002537863 12 1 -0.000164721 -0.002219114 0.006074402 13 1 0.004965057 0.000418931 0.004045181 14 1 -0.003685835 0.004995473 0.003743549 15 1 0.003605783 -0.003697450 -0.003232357 16 1 0.003926306 0.005133116 0.000291510 17 1 0.000707633 0.003769157 -0.004171024 18 1 -0.003785279 0.004275971 0.003103720 19 1 -0.000631147 -0.001105353 -0.004409227 ------------------------------------------------------------------- Cartesian Forces: Max 0.028442597 RMS 0.008156673 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.011733( 1) -0.018876( 20) 0.025704( 39) 2 C 0.011141( 2) -0.002584( 21) -0.010159( 40) 3 C -0.005798( 3) 0.011622( 22) -0.002511( 41) 4 C 0.000091( 4) -0.009253( 23) -0.011700( 42) 5 C -0.011784( 5) 0.000865( 24) 0.005949( 43) 6 C 0.004443( 6) -0.014622( 25) -0.000691( 44) 7 C 0.014596( 7) 0.028443( 26) -0.011514( 45) 8 H -0.001792( 8) -0.003192( 27) -0.002768( 46) 9 H -0.003588( 9) -0.003951( 28) 0.001902( 47) 10 H -0.003629( 10) 0.004558( 29) 0.002882( 48) 11 H 0.003115( 11) -0.004581( 30) -0.002538( 49) 12 H -0.000165( 12) -0.002219( 31) 0.006074( 50) 13 H 0.004965( 13) 0.000419( 32) 0.004045( 51) 14 H -0.003686( 14) 0.004995( 33) 0.003744( 52) 15 H 0.003606( 15) -0.003697( 34) -0.003232( 53) 16 H 0.003926( 16) 0.005133( 35) 0.000292( 54) 17 H 0.000708( 17) 0.003769( 36) -0.004171( 55) 18 H -0.003785( 18) 0.004276( 37) 0.003104( 56) 19 H -0.000631( 19) -0.001105( 38) -0.004409( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.028442597 RMS 0.008156673 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 --- 0.00018 0.00166 0.00525 0.00692 0.00985 Eigenvalues --- 0.01304 0.02094 0.03477 0.04069 0.04286 Eigenvalues --- 0.04384 0.04692 0.05038 0.05232 0.05494 Eigenvalues --- 0.05554 0.06373 0.06648 0.06883 0.07207 Eigenvalues --- 0.08028 0.09401 0.09417 0.10954 0.12206 Eigenvalues --- 0.13184 0.16331 0.16679 0.17227 0.18398 Eigenvalues --- 0.19254 0.20840 0.22616 0.31856 0.32282 Eigenvalues --- 0.47541 0.48876 0.60409 0.60656 0.69180 Eigenvalues --- 0.72006 0.75987 0.76147 0.79734 0.84182 Eigenvalues --- 0.84402 0.87387 0.88221 0.93924 0.95335 Eigenvalues --- 1.61658 Quadratic step=2.153D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.355D-03. Angle between NR and scaled steps= 27.66 degrees. Angle between quadratic step and forces= 78.12 degrees. Linear search not attempted -- first point. TrRot= 0.000742 -0.000533 -0.000151 -0.508035 0.000305 0.507826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.17788 -0.01173 0.00000 -0.02747 -0.02750 -2.20538 Y1 -1.73381 -0.01888 0.00000 0.00437 0.00453 -1.72929 Z1 -1.55795 0.02570 0.00000 0.02660 0.02678 -1.53116 X2 -2.15282 0.01114 0.00000 0.02026 0.02097 -2.13185 Y2 -1.79357 -0.00258 0.00000 -0.05256 -0.05284 -1.84641 Z2 1.32745 -0.01016 0.00000 -0.00241 -0.00227 1.32518 X3 0.53462 -0.00580 0.00000 -0.00293 -0.00189 0.53273 Y3 -1.76328 0.01162 0.00000 0.01054 0.00952 -1.75376 Z3 2.49000 -0.00251 0.00000 0.01045 0.00989 2.49989 X4 1.86054 0.00009 0.00000 -0.00996 -0.00841 1.85213 Y4 0.83617 -0.00925 0.00000 -0.00547 -0.00674 0.82943 Z4 2.37929 -0.01170 0.00000 -0.01398 -0.01451 2.36478 X5 2.51091 -0.01178 0.00000 -0.00335 -0.00231 2.50860 Y5 1.78838 0.00087 0.00000 0.00983 0.00882 1.79720 Z5 -0.30358 0.00595 0.00000 0.01102 0.01047 -0.29311 X6 0.17622 0.00444 0.00000 0.04299 0.04370 0.21993 Y6 2.39211 -0.01462 0.00000 -0.01171 -0.01199 2.38012 Z6 -1.96477 -0.00069 0.00000 -0.03456 -0.03441 -1.99919 X7 -1.18506 0.01460 0.00000 -0.00911 -0.00914 -1.19420 Y7 0.05043 0.02844 0.00000 0.03740 0.03755 0.08798 Z7 -2.96134 -0.01151 0.00000 0.00063 0.00081 -2.96053 X8 -3.10313 -0.00179 0.00000 -0.08448 -0.08508 -3.18821 Y8 -3.31785 -0.00319 0.00000 0.04761 0.04811 -3.26974 Z8 -2.46735 -0.00277 0.00000 -0.01690 -0.01668 -2.48404 X9 -3.11671 -0.00359 0.00000 0.05030 0.05080 -3.06590 Y9 -3.49507 -0.00395 0.00000 -0.09378 -0.09396 -3.58903 Z9 1.95943 0.00190 0.00000 -0.01389 -0.01376 1.94567 X10 -3.21656 -0.00363 0.00000 -0.04618 -0.04493 -3.26149 Y10 -0.19259 0.00456 0.00000 -0.09450 -0.09466 -0.28726 Z10 2.06945 0.00288 0.00000 0.05258 0.05325 2.12271 X11 1.70160 0.00311 0.00000 0.02034 0.02084 1.72244 Y11 -3.17483 -0.00458 0.00000 -0.01853 -0.01966 -3.19449 Z11 1.55431 -0.00254 0.00000 0.04189 0.04081 1.59512 X12 0.38650 -0.00016 0.00000 -0.01037 -0.00891 0.37759 Y12 -2.31406 -0.00222 0.00000 0.02448 0.02320 -2.29086 Z12 4.46667 0.00607 0.00000 0.03288 0.03229 4.49897 X13 3.60839 0.00497 0.00000 -0.00704 -0.00522 3.60317 Y13 0.71157 0.00042 0.00000 0.01870 0.01690 0.72847 Z13 3.45738 0.00405 0.00000 0.01879 0.01779 3.47518 X14 0.67629 -0.00369 0.00000 -0.02191 -0.01981 0.65648 Y14 2.23281 0.00500 0.00000 0.01017 0.00901 2.24182 Z14 3.31715 0.00374 0.00000 -0.00254 -0.00253 3.31462 X15 3.69300 0.00361 0.00000 0.04353 0.04403 3.73703 Y15 0.40403 -0.00370 0.00000 0.02315 0.02202 0.42605 Z15 -1.26067 -0.00323 0.00000 0.00914 0.00806 -1.25261 X16 3.62553 0.00393 0.00000 -0.00627 -0.00481 3.62072 Y16 3.50692 0.00513 0.00000 0.03192 0.03064 3.53756 Z16 -0.11185 0.00029 0.00000 0.02707 0.02648 -0.08537 X17 0.79072 0.00071 0.00000 0.08199 0.08250 0.87321 Y17 3.52728 0.00377 0.00000 -0.03690 -0.03708 3.49021 Z17 -3.56395 -0.00417 0.00000 -0.05868 -0.05854 -3.62249 X18 -1.13305 -0.00379 0.00000 0.04705 0.04830 -1.08475 Y18 3.55178 0.00428 0.00000 0.07309 0.07293 3.62471 Z18 -0.87565 0.00310 0.00000 -0.07926 -0.07859 -0.95424 X19 -1.31179 -0.00063 0.00000 -0.09252 -0.09312 -1.40492 Y19 -0.09856 -0.00111 0.00000 0.03320 0.03370 -0.06486 Z19 -4.99948 -0.00441 0.00000 -0.00556 -0.00535 -5.00483 Item Value Threshold Converged? Maximum Force 0.028443 0.000450 NO RMS Force 0.008157 0.000300 NO Maximum Displacement 0.094664 0.001800 NO RMS Displacement 0.039758 0.001200 NO Predicted change in Energy=-1.963541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H12|PCUSER|18-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cycloheptene||0,1|C,-1.1524854829, -0.9174947823,-0.8244299834|C,-1.1392223766,-0.9491142715,0.7024554069 |C,0.2829109797,-0.9330896224,1.3176503236|C,0.9845568607,0.442480347, 1.2590651567|C,1.3287137816,0.9463697587,-0.1606474017|C,0.0932542006, 1.2658499394,-1.0397132581|C,-0.6271091631,0.0266881333,-1.5670747703| H,-1.6421035459,-1.7557319488,-1.3056669181|H,-1.6492894819,-1.8495092 477,1.0368834788|H,-1.7021282842,-0.1019162695,1.0951072032|H,0.900447 8524,-1.6800453748,0.8225069697|H,0.2045293668,-1.2245467986,2.3636617 715|H,1.909479625,0.3765489076,1.8295691068|H,0.3578785727,1.181552282 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376916,0.00417102,0.00378528,-0.00427597,-0.00310372,0.00063115,0.0011 0535,0.00440923|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 1 hours 16 minutes 0.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 02:29:16 2010.