Entering Gaussian System, Link 0=g03 Input=c0003.gjf Output=c0003.log Initial command: l1.exe .\gxx.inp c0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3400. 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; ----------------- cis-Cinnamic acid ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46566 0.68152 -0.40171 C 0.9103 0.77591 -0.10721 C 1.61872 1.932 -0.42492 C 0.98431 3.01516 -1.03815 C -0.37757 2.93893 -1.33691 C -1.08955 1.78644 -1.02159 H -2.15018 1.73207 -1.2564 H -0.88258 3.77453 -1.81373 H 2.67849 1.98678 -0.19049 H 1.54716 3.91248 -1.28159 H 1.40716 -0.05954 0.36776 C -1.32604 -0.47048 -0.12277 H -2.35066 -0.28859 -0.44884 C -1.16992 -1.6965 0.43442 H -2.05783 -2.3196 0.48247 C 0.01551 -2.35724 1.00232 O 1.15911 -1.94733 1.10732 O -0.32085 -3.60163 1.44674 H 0.50176 -3.98087 1.80737 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 -0.465663 0.681518 -0.401707 2 6 0 0.910303 0.775913 -0.107209 3 6 0 1.618715 1.931996 -0.424917 4 6 0 0.984312 3.015156 -1.038151 5 6 0 -0.377573 2.938930 -1.336907 6 6 0 -1.089550 1.786443 -1.021595 7 1 0 -2.150184 1.732067 -1.256404 8 1 0 -0.882579 3.774526 -1.813730 9 1 0 2.678491 1.986779 -0.190487 10 1 0 1.547159 3.912483 -1.281585 11 1 0 1.407157 -0.059535 0.367762 12 6 0 -1.326037 -0.470477 -0.122769 13 1 0 -2.350661 -0.288587 -0.448838 14 6 0 -1.169916 -1.696504 0.434421 15 1 0 -2.057830 -2.319596 0.482472 16 6 0 0.015508 -2.357240 1.002322 17 8 0 1.159112 -1.947326 1.107325 18 8 0 -0.320850 -3.601633 1.446738 19 1 0 0.501760 -3.980874 1.807374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410292 0.000000 3 C 2.430816 1.392593 0.000000 4 C 2.820170 2.426179 1.397054 0.000000 5 C 2.445050 2.801683 2.414707 1.396351 0.000000 6 C 1.412216 2.420059 2.777033 2.410584 1.390885 7 H 2.161428 3.406092 3.864705 3.393968 2.145961 8 H 3.425540 3.888229 3.402968 2.159502 1.086559 9 H 3.410869 2.144673 1.086776 2.155536 3.400058 10 H 3.907016 3.409226 2.159012 1.086855 2.157651 11 H 2.156084 1.081866 2.153902 3.407216 3.883549 12 C 1.464630 2.560263 3.812444 4.280803 3.741359 13 H 2.120505 3.447283 4.548352 4.731179 3.885693 14 C 2.617264 3.276205 4.656279 5.385992 5.025202 15 H 3.510478 4.328939 5.693538 6.326650 5.812530 16 C 3.381845 3.442145 4.796335 5.827929 5.803096 17 O 3.439170 2.992160 4.196204 5.409237 5.675488 18 O 4.667237 4.805559 6.155165 7.187491 7.108507 19 H 5.249176 5.143885 6.418157 7.567979 7.651367 6 7 8 9 10 6 C 0.000000 7 H 1.087675 0.000000 8 H 2.150067 2.467604 0.000000 9 H 3.863807 4.951480 4.302578 0.000000 10 H 3.397040 4.292458 2.491152 2.485708 0.000000 11 H 3.401690 4.301446 4.970093 2.472920 4.303124 12 C 2.440799 2.610660 4.590866 4.698822 5.367350 13 H 2.494835 2.185268 4.530682 5.525975 5.790981 14 C 3.775891 3.946507 5.921901 5.363517 6.464357 15 H 4.478765 4.410011 6.617558 6.436651 7.412601 16 C 4.742098 5.149223 6.807001 5.233046 6.846285 17 O 4.850753 5.484213 6.740968 4.412483 6.339939 18 O 5.976197 6.253143 8.084177 6.550336 8.209455 19 H 6.617951 7.004088 8.670353 6.659015 8.540469 11 12 13 14 15 11 H 0.000000 12 C 2.807106 0.000000 13 H 3.852337 1.090532 0.000000 14 C 3.053755 1.355720 2.038758 0.000000 15 H 4.138499 2.078721 2.253461 1.085792 0.000000 16 C 2.760218 2.573994 3.461784 1.471161 2.137848 17 O 2.042604 3.141684 4.182292 2.437229 3.298143 18 O 4.086154 3.643884 4.323149 2.318452 2.364430 19 H 4.274239 4.403315 5.182643 3.146085 3.326667 16 17 18 19 16 C 0.000000 17 O 1.219380 0.000000 18 O 1.363509 2.245490 0.000000 19 H 1.876363 2.248888 0.974972 0.000000 Stoichiometry C9H8O2 Framework group C1[X(C9H8O2)] 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 -0.743185 0.538844 -0.000166 2 6 0 -0.829046 -0.868831 -0.000126 3 6 0 -2.072156 -1.496519 0.000090 4 6 0 -3.252252 -0.748766 0.000260 5 6 0 -3.185886 0.646007 0.000208 6 6 0 -1.946712 1.277679 -0.000004 7 1 0 -1.900436 2.364369 -0.000023 8 1 0 -4.096430 1.238899 0.000299 9 1 0 -2.118883 -2.582290 0.000107 10 1 0 -4.216971 -1.249335 0.000424 11 1 0 0.081313 -1.453366 -0.000391 12 6 0 0.493660 1.323289 -0.000299 13 1 0 0.284636 2.393601 -0.000375 14 6 0 1.822623 1.055270 -0.000218 15 1 0 2.486560 1.914416 -0.000209 16 6 0 2.551861 -0.222434 -0.000059 17 8 0 2.121940 -1.363510 -0.000599 18 8 0 3.894552 0.014920 0.000760 19 1 0 4.314837 -0.864813 0.000758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0957847 0.5848798 0.4919389 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.404416632957 1.018267898437 -0.000312797599 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 -1.404416632957 1.018267898437 -0.000312797599 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 -1.404416632957 1.018267898437 -0.000312797599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.404416632957 1.018267898437 -0.000312797599 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.566670102973 -1.641853562652 -0.000238842451 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.566670102973 -1.641853562652 -0.000238842451 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.566670102973 -1.641853562652 -0.000238842451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.566670102973 -1.641853562652 -0.000238842451 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.915807657314 -2.828010550037 0.000170750588 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 -3.915807657314 -2.828010550037 0.000170750588 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 -3.915807657314 -2.828010550037 0.000170750588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.915807657314 -2.828010550037 0.000170750588 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -6.145865656732 -1.414962918595 0.000491366862 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 -6.145865656732 -1.414962918595 0.000491366862 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 -6.145865656732 -1.414962918595 0.000491366862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -6.145865656732 -1.414962918595 0.000491366862 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -6.020451658674 1.220776079946 0.000392389823 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 -6.020451658674 1.220776079946 0.000392389823 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 -6.020451658674 1.220776079946 0.000392389823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -6.020451658674 1.220776079946 0.000392389823 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.678752788365 2.414463580546 -0.000006674235 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 -3.678752788365 2.414463580546 -0.000006674235 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 -3.678752788365 2.414463580546 -0.000006674235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.678752788365 2.414463580546 -0.000006674235 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.591304331511 4.468010114139 -0.000042600810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.591304331511 4.468010114139 -0.000042600810 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -7.741130429293 2.341179494129 0.000565058712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -7.741130429293 2.341179494129 0.000565058712 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.004108962889 -4.879821205714 0.000201626677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.004108962889 -4.879821205714 0.000201626677 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -7.968921104642 -2.360900994028 0.000800821963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -7.968921104642 -2.360900994028 0.000800821963 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.153659311447 -2.746464104007 -0.000738345350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.153659311447 -2.746464104007 -0.000738345350 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 0.932882804388 2.500653617533 -0.000564829320 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 C12 Shell 36 SP 3 bf 102 - 105 0.932882804388 2.500653617533 -0.000564829320 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 C12 Shell 37 SP 1 bf 106 - 109 0.932882804388 2.500653617533 -0.000564829320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 0.932882804388 2.500653617533 -0.000564829320 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.537884921811 4.523251227660 -0.000708226712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.537884921811 4.523251227660 -0.000708226712 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.444258820025 1.994171474630 -0.000411580020 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 C14 Shell 42 SP 3 bf 119 - 122 3.444258820025 1.994171474630 -0.000411580020 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 C14 Shell 43 SP 1 bf 123 - 126 3.444258820025 1.994171474630 -0.000411580020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.444258820025 1.994171474630 -0.000411580020 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 4.698917580546 3.617722784311 -0.000394542361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 4.698917580546 3.617722784311 -0.000394542361 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 4.822318225613 -0.420338475903 -0.000111925308 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 C16 Shell 48 SP 3 bf 136 - 139 4.822318225613 -0.420338475903 -0.000111925308 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 C16 Shell 49 SP 1 bf 140 - 143 4.822318225613 -0.420338475903 -0.000111925308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 4.822318225613 -0.420338475903 -0.000111925308 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 51 S 6 bf 150 - 150 4.009884861679 -2.576659570754 -0.001131738554 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 52 SP 3 bf 151 - 154 4.009884861679 -2.576659570754 -0.001131738554 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 53 SP 1 bf 155 - 158 4.009884861679 -2.576659570754 -0.001131738554 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 54 D 1 bf 159 - 164 4.009884861679 -2.576659570754 -0.001131738554 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 55 S 6 bf 165 - 165 7.359636444988 0.028194510654 0.001436299237 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 56 SP 3 bf 166 - 169 7.359636444988 0.028194510654 0.001436299237 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 57 SP 1 bf 170 - 173 7.359636444988 0.028194510654 0.001436299237 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 58 D 1 bf 174 - 179 7.359636444988 0.028194510654 0.001436299237 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 8.153860443124 -1.634259699122 0.001432572385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 8.153860443124 -1.634259699122 0.001432572385 0.1612777588D+00 0.1000000000D+01 There are 181 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0560048722 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -498.217548537 A.U. after 15 cycles Convg = 0.8471D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 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. 46 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 337 with in-core refinement. Isotropic polarizability for W= 0.000000 103.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19086 -19.13652 -10.32045 -10.22010 -10.20602 Alpha occ. eigenvalues -- -10.20257 -10.19880 -10.19800 -10.19495 -10.19170 Alpha occ. eigenvalues -- -10.18645 -1.09991 -1.00798 -0.86144 -0.80402 Alpha occ. eigenvalues -- -0.75002 -0.74559 -0.67314 -0.61303 -0.60550 Alpha occ. eigenvalues -- -0.55044 -0.52210 -0.49968 -0.47218 -0.46438 Alpha occ. eigenvalues -- -0.45077 -0.44114 -0.42378 -0.41319 -0.41110 Alpha occ. eigenvalues -- -0.38111 -0.37634 -0.35398 -0.34066 -0.31813 Alpha occ. eigenvalues -- -0.30448 -0.27139 -0.25372 -0.23595 Alpha virt. eigenvalues -- -0.06776 -0.00211 0.01788 0.08298 0.08486 Alpha virt. eigenvalues -- 0.09962 0.10769 0.14530 0.16357 0.17383 Alpha virt. eigenvalues -- 0.17397 0.20485 0.21979 0.23367 0.26871 Alpha virt. eigenvalues -- 0.28296 0.29941 0.31717 0.32650 0.37418 Alpha virt. eigenvalues -- 0.39753 0.41504 0.49153 0.50140 0.53378 Alpha virt. eigenvalues -- 0.53537 0.54837 0.55837 0.56514 0.57722 Alpha virt. eigenvalues -- 0.57811 0.59359 0.60112 0.60919 0.61314 Alpha virt. eigenvalues -- 0.62193 0.62754 0.64567 0.65859 0.67769 Alpha virt. eigenvalues -- 0.68276 0.73542 0.74402 0.76827 0.80318 Alpha virt. eigenvalues -- 0.82126 0.83085 0.84534 0.84683 0.85943 Alpha virt. eigenvalues -- 0.87841 0.90781 0.91922 0.92068 0.94076 Alpha virt. eigenvalues -- 0.95176 0.96297 0.97675 1.00062 1.03992 Alpha virt. eigenvalues -- 1.04315 1.07530 1.09499 1.14154 1.16330 Alpha virt. eigenvalues -- 1.17379 1.24751 1.25645 1.26875 1.27258 Alpha virt. eigenvalues -- 1.34185 1.37056 1.37281 1.40821 1.44040 Alpha virt. eigenvalues -- 1.44142 1.46441 1.46928 1.48870 1.50340 Alpha virt. eigenvalues -- 1.50571 1.51980 1.58800 1.68921 1.71927 Alpha virt. eigenvalues -- 1.75752 1.79784 1.79850 1.81254 1.83499 Alpha virt. eigenvalues -- 1.87926 1.89067 1.90636 1.90861 1.92641 Alpha virt. eigenvalues -- 1.97159 1.99223 1.99988 2.01818 2.04761 Alpha virt. eigenvalues -- 2.06810 2.13503 2.13658 2.14253 2.15648 Alpha virt. eigenvalues -- 2.16385 2.25169 2.30203 2.30552 2.31071 Alpha virt. eigenvalues -- 2.34869 2.38989 2.48733 2.50936 2.53550 Alpha virt. eigenvalues -- 2.56485 2.59183 2.62559 2.64276 2.71197 Alpha virt. eigenvalues -- 2.71702 2.74743 2.75516 2.76316 2.79698 Alpha virt. eigenvalues -- 2.92218 2.96662 3.04982 3.13747 3.28178 Alpha virt. eigenvalues -- 3.41721 3.83017 4.03101 4.08698 4.11459 Alpha virt. eigenvalues -- 4.12702 4.21023 4.33036 4.33831 4.43069 Alpha virt. eigenvalues -- 4.56228 4.74225 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19086 -19.13652 -10.32045 -10.22010 -10.20602 1 1 C 1S -0.00001 -0.00002 -0.00002 0.01139 0.99215 2 2S -0.00004 -0.00011 -0.00004 0.00018 0.04970 3 2PX -0.00001 -0.00001 0.00002 -0.00038 0.00008 4 2PY 0.00000 0.00004 -0.00002 -0.00013 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00033 0.00110 0.00136 0.00588 -0.02011 7 3PX 0.00032 -0.00045 -0.00043 0.00323 0.00107 8 3PY -0.00051 -0.00209 0.00086 -0.00096 0.00098 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00002 -0.00001 -0.00055 -0.00914 11 4YY 0.00000 0.00006 -0.00002 -0.00053 -0.00901 12 4ZZ -0.00001 -0.00004 -0.00002 -0.00033 -0.00937 13 4XY -0.00001 0.00002 0.00002 -0.00019 0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00001 -0.00001 0.00008 0.01235 17 2S 0.00001 -0.00003 0.00001 0.00007 0.00008 18 2PX 0.00002 -0.00004 -0.00009 -0.00009 0.00004 19 2PY 0.00001 0.00007 0.00003 -0.00005 -0.00036 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00010 -0.00049 -0.00021 -0.00271 0.00708 22 3PX -0.00038 0.00090 0.00151 0.00026 -0.00132 23 3PY -0.00048 -0.00231 0.00007 -0.00104 0.00341 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00002 0.00006 -0.00006 -0.00001 -0.00034 26 4YY -0.00002 -0.00010 0.00001 0.00007 -0.00056 27 4ZZ 0.00001 -0.00002 -0.00003 0.00000 -0.00029 28 4XY 0.00001 -0.00002 -0.00005 -0.00009 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00002 -0.00004 0.00027 32 2S 0.00003 0.00001 -0.00011 -0.00015 0.00011 33 2PX 0.00000 0.00002 0.00001 0.00004 -0.00003 34 2PY 0.00000 -0.00002 0.00000 -0.00002 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00044 0.00004 0.00147 0.00133 -0.00300 37 3PX -0.00028 -0.00066 0.00052 -0.00002 0.00033 38 3PY -0.00009 0.00075 0.00088 0.00111 -0.00214 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 -0.00003 0.00002 0.00002 0.00005 41 4YY 0.00000 0.00002 0.00001 0.00001 0.00005 42 4ZZ 0.00001 0.00001 -0.00005 -0.00005 0.00004 43 4XY -0.00001 0.00001 0.00003 0.00003 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00001 0.00001 -0.00040 47 2S -0.00001 -0.00001 0.00003 0.00003 -0.00022 48 2PX 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 49 2PY 0.00000 0.00001 0.00001 0.00001 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00007 -0.00050 -0.00075 -0.00097 0.00338 52 3PX 0.00008 -0.00018 -0.00042 -0.00056 0.00172 53 3PY 0.00014 0.00023 -0.00042 -0.00012 0.00079 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00007 58 4XY 0.00000 0.00000 0.00000 0.00001 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 -0.00001 -0.00001 0.00086 62 2S 0.00002 0.00002 -0.00007 -0.00006 0.00013 63 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00001 64 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00034 0.00000 0.00094 0.00074 -0.00298 67 3PX -0.00015 0.00005 0.00044 0.00049 -0.00156 68 3PY 0.00004 0.00008 -0.00032 -0.00014 0.00123 69 3PZ 0.00000 0.00000 0.00000 0.00000 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123 3S 0.54100 124 3PX 0.18669 125 3PY 0.21262 126 3PZ 0.46573 127 4XX 0.00586 128 4YY 0.00462 129 4ZZ -0.02427 130 4XY 0.01573 131 4XZ 0.00378 132 4YZ 0.00141 133 15 H 1S 0.53102 134 2S 0.31368 135 16 C 1S 1.99208 136 2S 0.73358 137 2PX 0.65130 138 2PY 0.77156 139 2PZ 0.50583 140 3S 0.28380 141 3PX 0.08131 142 3PY 0.05321 143 3PZ 0.28411 144 4XX 0.01157 145 4YY 0.02137 146 4ZZ -0.02978 147 4XY 0.03783 148 4XZ 0.01534 149 4YZ 0.01843 150 17 O 1S 1.99233 151 2S 0.90037 152 2PX 1.08016 153 2PY 0.93287 154 2PZ 0.86895 155 3S 1.04968 156 3PX 0.62652 157 3PY 0.46291 158 3PZ 0.57900 159 4XX -0.01107 160 4YY -0.00229 161 4ZZ -0.01118 162 4XY 0.00712 163 4XZ 0.00133 164 4YZ 0.00883 165 18 O 1S 1.99238 166 2S 0.90865 167 2PX 0.87276 168 2PY 0.97538 169 2PZ 1.07850 170 3S 0.96790 171 3PX 0.45791 172 3PY 0.56677 173 3PZ 0.72834 174 4XX 0.01167 175 4YY 0.01456 176 4ZZ -0.01159 177 4XY 0.00877 178 4XZ 0.00343 179 4YZ 0.00182 180 19 H 1S 0.46478 181 2S 0.12635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.625414 0.544493 -0.012721 -0.032933 -0.015277 0.491282 2 C 0.544493 5.064554 0.489752 -0.032804 -0.042238 -0.061945 3 C -0.012721 0.489752 4.907201 0.536234 -0.025440 -0.049266 4 C -0.032933 -0.032804 0.536234 4.858327 0.543035 -0.032340 5 C -0.015277 -0.042238 -0.025440 0.543035 4.877619 0.511895 6 C 0.491282 -0.061945 -0.049266 -0.032340 0.511895 5.038969 7 H -0.046275 0.005923 0.000294 0.004805 -0.044749 0.352905 8 H 0.003429 0.000666 0.004512 -0.042389 0.358990 -0.039010 9 H 0.002947 -0.037503 0.360036 -0.044074 0.004529 0.000854 10 H 0.000552 0.004594 -0.042119 0.358900 -0.043235 0.004872 11 H -0.032998 0.333494 -0.040307 0.004186 0.000166 0.005799 12 C 0.394771 -0.057905 0.007987 0.000360 0.005951 -0.031907 13 H -0.047619 0.005987 -0.000193 -0.000006 0.000547 -0.011038 14 C -0.025081 -0.015175 -0.000100 0.000014 -0.000261 0.008145 15 H 0.003694 0.000091 0.000005 0.000000 0.000002 -0.000153 16 C -0.010115 0.003107 0.000032 0.000000 0.000003 -0.000117 17 O -0.004210 -0.016581 0.000840 -0.000004 -0.000001 -0.000032 18 O 0.000053 -0.000061 0.000000 0.000000 0.000000 0.000000 19 H 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.046275 0.003429 0.002947 0.000552 -0.032998 0.394771 2 C 0.005923 0.000666 -0.037503 0.004594 0.333494 -0.057905 3 C 0.000294 0.004512 0.360036 -0.042119 -0.040307 0.007987 4 C 0.004805 -0.042389 -0.044074 0.358900 0.004186 0.000360 5 C -0.044749 0.358990 0.004529 -0.043235 0.000166 0.005951 6 C 0.352905 -0.039010 0.000854 0.004872 0.005799 -0.031907 7 H 0.600634 -0.005723 0.000017 -0.000179 -0.000147 -0.010317 8 H -0.005723 0.591036 -0.000182 -0.005381 0.000013 -0.000158 9 H 0.000017 -0.000182 0.585822 -0.005328 -0.004485 -0.000182 10 H -0.000179 -0.005381 -0.005328 0.592049 -0.000138 0.000003 11 H -0.000147 0.000013 -0.004485 -0.000138 0.503872 -0.008362 12 C -0.010317 -0.000158 -0.000182 0.000003 -0.008362 5.024855 13 H 0.009163 -0.000018 0.000003 0.000000 -0.000031 0.346599 14 C 0.000387 0.000002 -0.000001 0.000000 0.000966 0.541085 15 H -0.000028 0.000000 0.000000 0.000000 -0.000046 -0.030069 16 C 0.000002 0.000000 0.000003 0.000000 -0.001450 -0.032474 17 O 0.000000 0.000000 0.000000 0.000000 0.034439 0.000773 18 O 0.000000 0.000000 0.000000 0.000000 0.000302 0.003204 19 H 0.000000 0.000000 0.000000 0.000000 -0.000018 -0.000257 13 14 15 16 17 18 1 C -0.047619 -0.025081 0.003694 -0.010115 -0.004210 0.000053 2 C 0.005987 -0.015175 0.000091 0.003107 -0.016581 -0.000061 3 C -0.000193 -0.000100 0.000005 0.000032 0.000840 0.000000 4 C -0.000006 0.000014 0.000000 0.000000 -0.000004 0.000000 5 C 0.000547 -0.000261 0.000002 0.000003 -0.000001 0.000000 6 C -0.011038 0.008145 -0.000153 -0.000117 -0.000032 0.000000 7 H 0.009163 0.000387 -0.000028 0.000002 0.000000 0.000000 8 H -0.000018 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 -0.000001 0.000000 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000031 0.000966 -0.000046 -0.001450 0.034439 0.000302 12 C 0.346599 0.541085 -0.030069 -0.032474 0.000773 0.003204 13 H 0.602388 -0.042150 -0.010841 0.005492 0.000011 -0.000088 14 C -0.042150 5.193200 0.341406 0.353052 -0.084849 -0.085003 15 H -0.010841 0.341406 0.566147 -0.030611 0.003239 0.002377 16 C 0.005492 0.353052 -0.030611 4.322486 0.558232 0.273173 17 O 0.000011 -0.084849 0.003239 0.558232 8.069762 -0.087897 18 O -0.000088 -0.085003 0.002377 0.273173 -0.087897 8.252640 19 H 0.000006 0.010891 -0.000515 -0.009273 0.011803 0.218558 19 1 C 0.000005 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000018 12 C -0.000257 13 H 0.000006 14 C 0.010891 15 H -0.000515 16 C -0.009273 17 O 0.011803 18 O 0.218558 19 H 0.359924 Mulliken atomic charges: 1 1 C 0.160591 2 C -0.188447 3 C -0.136745 4 C -0.121310 5 C -0.131534 6 C -0.188913 7 H 0.133288 8 H 0.134214 9 H 0.137544 10 H 0.135412 11 H 0.204747 12 C -0.153959 13 H 0.141790 14 C -0.196530 15 H 0.155302 16 C 0.568459 17 O -0.485525 18 O -0.577257 19 H 0.408874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160591 2 C 0.016299 3 C 0.000798 4 C 0.014102 5 C 0.002680 6 C -0.055625 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012169 13 H 0.000000 14 C -0.041227 15 H 0.000000 16 C 0.568459 17 O -0.485525 18 O -0.168383 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.146308 2 C -0.057291 3 C -0.060830 4 C 0.014144 5 C -0.049246 6 C 0.038245 7 H 0.021387 8 H 0.013799 9 H 0.016308 10 H 0.016102 11 H 0.128061 12 C 0.426575 13 H 0.002271 14 C -0.437968 15 H 0.023990 16 C 1.280696 17 O -0.722062 18 O -0.818021 19 H 0.310149 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.146308 2 C 0.070770 3 C -0.044522 4 C 0.030246 5 C -0.035447 6 C 0.059633 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.428846 13 H 0.000000 14 C -0.413979 15 H 0.000000 16 C 1.280696 17 O -0.722062 18 O -0.507873 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2134.7343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7616 Y= 1.0187 Z= 0.0007 Tot= 1.2720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4259 YY= -58.2186 ZZ= -65.9445 XY= -1.4658 XZ= 0.0003 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4371 YY= 0.6444 ZZ= -7.0815 XY= -1.4658 XZ= 0.0003 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.7367 YYY= 2.2693 ZZZ= 0.0009 XYY= 1.0984 XXY= -23.1662 XXZ= 0.0081 XZZ= 14.8946 YZZ= -3.3207 YYZ= 0.0031 XYZ= -0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.4919 YYYY= -472.0060 ZZZZ= -63.8331 XXXY= -123.4914 XXXZ= 0.0031 YYYX= 3.7242 YYYZ= -0.0046 ZZZX= 0.0104 ZZZY= 0.0035 XXYY= -407.5550 XXZZ= -394.9915 YYZZ= -101.5663 XXYZ= -0.0356 YYXZ= 0.0102 ZZXY= -7.9046 N-N= 5.400560048722D+02 E-N=-2.240226246138D+03 KE= 4.935612437568D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19086 29.02633 2 (A)--O -19.13652 29.02442 3 (A)--O -10.32045 15.88795 4 (A)--O -10.22010 15.88113 5 (A)--O -10.20602 15.88115 6 (A)--O -10.20257 15.88014 7 (A)--O -10.19880 15.87985 8 (A)--O -10.19800 15.87916 9 (A)--O -10.19495 15.88209 10 (A)--O -10.19170 15.88022 11 (A)--O -10.18645 15.88088 12 (A)--O -1.09991 2.48144 13 (A)--O -1.00798 2.83741 14 (A)--O -0.86144 1.48843 15 (A)--O -0.80402 1.56929 16 (A)--O -0.75002 1.61000 17 (A)--O -0.74559 1.62886 18 (A)--O -0.67314 1.68302 19 (A)--O -0.61303 1.56136 20 (A)--O -0.60550 1.50261 21 (A)--O -0.55044 1.55902 22 (A)--O -0.52210 1.24004 23 (A)--O -0.49968 1.72388 24 (A)--O -0.47218 1.83090 25 (A)--O -0.46438 1.54588 26 (A)--O -0.45077 1.31153 27 (A)--O -0.44114 1.62629 28 (A)--O -0.42378 1.33454 29 (A)--O -0.41319 1.58349 30 (A)--O -0.41110 1.83602 31 (A)--O -0.38111 1.69584 32 (A)--O -0.37634 0.95175 33 (A)--O -0.35398 1.50236 34 (A)--O -0.34066 1.44035 35 (A)--O -0.31813 2.07274 36 (A)--O -0.30448 1.41439 37 (A)--O -0.27139 2.40326 38 (A)--O -0.25372 1.12275 39 (A)--O -0.23595 1.23986 40 (A)--V -0.06776 1.53317 41 (A)--V -0.00211 1.35342 42 (A)--V 0.01788 1.68095 43 (A)--V 0.08298 1.29025 44 (A)--V 0.08486 1.01772 45 (A)--V 0.09962 1.89626 46 (A)--V 0.10769 0.97638 47 (A)--V 0.14530 1.02529 48 (A)--V 0.16357 1.12578 49 (A)--V 0.17383 1.74531 50 (A)--V 0.17397 1.20278 51 (A)--V 0.20485 1.28947 52 (A)--V 0.21979 2.00164 53 (A)--V 0.23367 1.82462 54 (A)--V 0.26871 2.36520 55 (A)--V 0.28296 1.79305 56 (A)--V 0.29941 1.49754 57 (A)--V 0.31717 1.84066 58 (A)--V 0.32650 1.72289 59 (A)--V 0.37418 1.84470 60 (A)--V 0.39753 2.03168 61 (A)--V 0.41504 2.00437 62 (A)--V 0.49153 2.01418 63 (A)--V 0.50140 1.97599 64 (A)--V 0.53378 2.00551 65 (A)--V 0.53537 2.26931 66 (A)--V 0.54837 2.12858 67 (A)--V 0.55837 2.16187 68 (A)--V 0.56514 2.00906 69 (A)--V 0.57722 2.34229 70 (A)--V 0.57811 2.08287 71 (A)--V 0.59359 2.14716 72 (A)--V 0.60112 2.05363 73 (A)--V 0.60919 1.93811 74 (A)--V 0.61314 2.09186 75 (A)--V 0.62193 2.00093 76 (A)--V 0.62754 2.09108 77 (A)--V 0.64567 2.28011 78 (A)--V 0.65859 2.19089 79 (A)--V 0.67769 2.21279 80 (A)--V 0.68276 3.00494 81 (A)--V 0.73542 2.23716 82 (A)--V 0.74402 2.40463 83 (A)--V 0.76827 2.24692 84 (A)--V 0.80318 2.78970 85 (A)--V 0.82126 2.78956 86 (A)--V 0.83085 2.83292 87 (A)--V 0.84534 2.81076 88 (A)--V 0.84683 2.69560 89 (A)--V 0.85943 2.54285 90 (A)--V 0.87841 2.62386 91 (A)--V 0.90781 2.60059 92 (A)--V 0.91922 2.94033 93 (A)--V 0.92068 3.48834 94 (A)--V 0.94076 2.67610 95 (A)--V 0.95176 2.63385 96 (A)--V 0.96297 2.59013 97 (A)--V 0.97675 2.44302 98 (A)--V 1.00062 2.56090 99 (A)--V 1.03992 3.38943 100 (A)--V 1.04315 2.79345 101 (A)--V 1.07530 2.19866 102 (A)--V 1.09499 2.23900 103 (A)--V 1.14154 2.37336 104 (A)--V 1.16330 2.46618 105 (A)--V 1.17379 2.46727 106 (A)--V 1.24751 2.39158 107 (A)--V 1.25645 2.51646 108 (A)--V 1.26875 2.77530 109 (A)--V 1.27258 2.41809 110 (A)--V 1.34185 2.74416 111 (A)--V 1.37056 2.52151 112 (A)--V 1.37281 3.03216 113 (A)--V 1.40821 2.57174 114 (A)--V 1.44040 2.57984 115 (A)--V 1.44142 2.62303 116 (A)--V 1.46441 2.64667 117 (A)--V 1.46928 2.74179 118 (A)--V 1.48870 2.67398 119 (A)--V 1.50340 2.70297 120 (A)--V 1.50571 2.69151 121 (A)--V 1.51980 2.71509 122 (A)--V 1.58800 3.13607 123 (A)--V 1.68921 3.09065 124 (A)--V 1.71927 2.82500 125 (A)--V 1.75752 3.03406 126 (A)--V 1.79784 2.84566 127 (A)--V 1.79850 3.11309 128 (A)--V 1.81254 3.25672 129 (A)--V 1.83499 3.05519 130 (A)--V 1.87926 3.21833 131 (A)--V 1.89067 3.05848 132 (A)--V 1.90636 3.33500 133 (A)--V 1.90861 3.40451 134 (A)--V 1.92641 3.27154 135 (A)--V 1.97159 3.40870 136 (A)--V 1.99223 3.44740 137 (A)--V 1.99988 3.39561 138 (A)--V 2.01818 3.24575 139 (A)--V 2.04761 3.59314 140 (A)--V 2.06810 3.54827 141 (A)--V 2.13503 3.33884 142 (A)--V 2.13658 3.67575 143 (A)--V 2.14253 3.58551 144 (A)--V 2.15648 3.37158 145 (A)--V 2.16385 3.62096 146 (A)--V 2.25169 3.48643 147 (A)--V 2.30203 3.54939 148 (A)--V 2.30552 3.72499 149 (A)--V 2.31071 3.56889 150 (A)--V 2.34869 3.81440 151 (A)--V 2.38989 3.64496 152 (A)--V 2.48733 4.05007 153 (A)--V 2.50936 3.77150 154 (A)--V 2.53550 4.14011 155 (A)--V 2.56485 4.10892 156 (A)--V 2.59183 4.11863 157 (A)--V 2.62559 4.45968 158 (A)--V 2.64276 3.91902 159 (A)--V 2.71197 4.00023 160 (A)--V 2.71702 4.54557 161 (A)--V 2.74743 4.44580 162 (A)--V 2.75516 4.48118 163 (A)--V 2.76316 4.57384 164 (A)--V 2.79698 4.56603 165 (A)--V 2.92218 4.66490 166 (A)--V 2.96662 4.92847 167 (A)--V 3.04982 5.04774 168 (A)--V 3.13747 4.86905 169 (A)--V 3.28178 5.48960 170 (A)--V 3.41721 5.28266 171 (A)--V 3.83017 10.49369 172 (A)--V 4.03101 10.13587 173 (A)--V 4.08698 10.20516 174 (A)--V 4.11459 10.19567 175 (A)--V 4.12702 10.20787 176 (A)--V 4.21023 10.17990 177 (A)--V 4.33036 10.14669 178 (A)--V 4.33831 10.74715 179 (A)--V 4.43069 10.91691 180 (A)--V 4.56228 10.35113 181 (A)--V 4.74225 10.35898 Total kinetic energy from orbitals= 4.935612437568D+02 Exact polarizability: 173.330 4.454 103.792 -0.003 -0.001 34.193 Approx polarizability: 267.353 7.850 180.916 -0.006 0.003 52.349 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003927 -0.000008761 0.000000089 2 6 0.000001048 0.000005554 0.000007326 3 6 0.000000933 -0.000000246 0.000000176 4 6 0.000005022 -0.000001645 0.000000388 5 6 -0.000004081 -0.000002990 0.000002844 6 6 0.000003055 0.000005616 -0.000003149 7 1 -0.000000202 0.000000273 0.000000480 8 1 0.000002910 0.000000673 -0.000001178 9 1 0.000000128 -0.000001924 0.000001165 10 1 0.000000691 -0.000000080 0.000000518 11 1 0.000000555 -0.000005675 -0.000003058 12 6 0.000004785 0.000012759 -0.000005855 13 1 -0.000000803 -0.000000908 0.000001603 14 6 0.000008550 -0.000009873 0.000006023 15 1 -0.000002222 0.000000622 -0.000002143 16 6 -0.000014643 0.000018189 -0.000008190 17 8 0.000007899 0.000001317 -0.000001555 18 8 -0.000011487 -0.000015074 0.000005609 19 1 0.000001788 0.000002172 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018189 RMS 0.000005726 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) -0.000009( 20) 0.000000( 39) 2 C 0.000001( 2) 0.000006( 21) 0.000007( 40) 3 C 0.000001( 3) 0.000000( 22) 0.000000( 41) 4 C 0.000005( 4) -0.000002( 23) 0.000000( 42) 5 C -0.000004( 5) -0.000003( 24) 0.000003( 43) 6 C 0.000003( 6) 0.000006( 25) -0.000003( 44) 7 H 0.000000( 7) 0.000000( 26) 0.000000( 45) 8 H 0.000003( 8) 0.000001( 27) -0.000001( 46) 9 H 0.000000( 9) -0.000002( 28) 0.000001( 47) 10 H 0.000001( 10) 0.000000( 29) 0.000001( 48) 11 H 0.000001( 11) -0.000006( 30) -0.000003( 49) 12 C 0.000005( 12) 0.000013( 31) -0.000006( 50) 13 H -0.000001( 13) -0.000001( 32) 0.000002( 51) 14 C 0.000009( 14) -0.000010( 33) 0.000006( 52) 15 H -0.000002( 15) 0.000001( 34) -0.000002( 53) 16 C -0.000015( 16) 0.000018( 35) -0.000008( 54) 17 O 0.000008( 17) 0.000001( 36) -0.000002( 55) 18 O -0.000011( 18) -0.000015( 37) 0.000006( 56) 19 H 0.000002( 19) 0.000002( 38) -0.000001( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000018189 RMS 0.000005726 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0560048722 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 540.0560048722 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) = -498.218424941 A.U. after 11 cycles Convg = 0.5248D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 104.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19778 -19.14058 -10.32463 -10.22141 -10.20376 Alpha occ. eigenvalues -- -10.20296 -10.19476 -10.19257 -10.18903 -10.18703 Alpha occ. eigenvalues -- -10.18349 -1.10596 -1.01311 -0.85778 -0.80360 Alpha occ. eigenvalues -- -0.74754 -0.74193 -0.67457 -0.61128 -0.60182 Alpha occ. eigenvalues -- -0.55057 -0.52124 -0.50143 -0.47262 -0.46288 Alpha occ. eigenvalues -- -0.44771 -0.44639 -0.42085 -0.41412 -0.41071 Alpha occ. eigenvalues -- -0.38175 -0.37285 -0.35008 -0.33693 -0.32312 Alpha occ. eigenvalues -- -0.30406 -0.27526 -0.24917 -0.23402 Alpha virt. eigenvalues -- -0.06804 0.00253 0.01933 0.07269 0.08646 Alpha virt. eigenvalues -- 0.09861 0.11226 0.14859 0.17024 0.17723 Alpha virt. eigenvalues -- 0.18011 0.20765 0.21816 0.23420 0.26877 Alpha virt. eigenvalues -- 0.28277 0.30388 0.31910 0.32947 0.37420 Alpha virt. eigenvalues -- 0.39906 0.41600 0.48866 0.50136 0.53640 Alpha virt. eigenvalues -- 0.53650 0.55239 0.56209 0.56911 0.57926 Alpha virt. eigenvalues -- 0.57999 0.59849 0.60479 0.60946 0.61809 Alpha virt. eigenvalues -- 0.62503 0.62808 0.64370 0.66241 0.68057 Alpha virt. eigenvalues -- 0.68104 0.73691 0.73772 0.77178 0.79829 Alpha virt. eigenvalues -- 0.82316 0.83730 0.84640 0.85280 0.85974 Alpha virt. eigenvalues -- 0.87718 0.91315 0.91363 0.91645 0.94165 Alpha virt. eigenvalues -- 0.95113 0.96470 0.97806 1.00236 1.03544 Alpha virt. eigenvalues -- 1.04198 1.07853 1.09810 1.14396 1.16688 Alpha virt. eigenvalues -- 1.17548 1.25114 1.25498 1.26826 1.27237 Alpha virt. eigenvalues -- 1.34137 1.36617 1.37061 1.40927 1.44344 Alpha virt. eigenvalues -- 1.44415 1.46607 1.47231 1.49359 1.50003 Alpha virt. eigenvalues -- 1.50933 1.52106 1.58634 1.68850 1.71261 Alpha virt. eigenvalues -- 1.75874 1.79380 1.79684 1.81566 1.83096 Alpha virt. eigenvalues -- 1.87987 1.89087 1.90791 1.91138 1.92585 Alpha virt. eigenvalues -- 1.97374 1.99371 2.00014 2.01548 2.04930 Alpha virt. eigenvalues -- 2.06897 2.13645 2.13832 2.14650 2.15921 Alpha virt. eigenvalues -- 2.16722 2.25515 2.30486 2.30597 2.31497 Alpha virt. eigenvalues -- 2.34621 2.38725 2.48338 2.50762 2.53785 Alpha virt. eigenvalues -- 2.56530 2.59582 2.62459 2.64599 2.70981 Alpha virt. eigenvalues -- 2.71778 2.75148 2.75876 2.76517 2.79866 Alpha virt. eigenvalues -- 2.92090 2.96619 3.04870 3.13520 3.28126 Alpha virt. eigenvalues -- 3.42115 3.82290 4.02990 4.09190 4.11816 Alpha virt. eigenvalues -- 4.12925 4.21079 4.33427 4.33774 4.43061 Alpha virt. eigenvalues -- 4.56136 4.74480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.627176 0.543594 -0.012548 -0.032863 -0.015522 0.489610 2 C 0.543594 5.064585 0.491092 -0.032704 -0.042164 -0.061767 3 C -0.012548 0.491092 4.905825 0.535768 -0.025809 -0.049193 4 C -0.032863 -0.032704 0.535768 4.853132 0.542661 -0.032365 5 C -0.015522 -0.042164 -0.025809 0.542661 4.873192 0.512718 6 C 0.489610 -0.061767 -0.049193 -0.032365 0.512718 5.038117 7 H -0.047564 0.005822 0.000295 0.004781 -0.043460 0.353481 8 H 0.003370 0.000671 0.004423 -0.040674 0.360521 -0.038442 9 H 0.002965 -0.038297 0.360423 -0.042858 0.004510 0.000844 10 H 0.000554 0.004507 -0.041381 0.360437 -0.041509 0.004771 11 H -0.033682 0.334973 -0.040777 0.004222 0.000148 0.005833 12 C 0.397625 -0.058333 0.008003 0.000327 0.005923 -0.031592 13 H -0.046042 0.006028 -0.000192 -0.000004 0.000520 -0.011069 14 C -0.025830 -0.015261 -0.000091 0.000015 -0.000261 0.008231 15 H 0.003706 0.000090 0.000005 0.000000 0.000002 -0.000155 16 C -0.010118 0.003087 0.000024 0.000000 0.000003 -0.000115 17 O -0.004086 -0.016326 0.000818 -0.000004 0.000000 -0.000031 18 O 0.000057 -0.000062 0.000000 0.000000 0.000000 0.000000 19 H 0.000004 0.000003 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.047564 0.003370 0.002965 0.000554 -0.033682 0.397625 2 C 0.005822 0.000671 -0.038297 0.004507 0.334973 -0.058333 3 C 0.000295 0.004423 0.360423 -0.041381 -0.040777 0.008003 4 C 0.004781 -0.040674 -0.042858 0.360437 0.004222 0.000327 5 C -0.043460 0.360521 0.004510 -0.041509 0.000148 0.005923 6 C 0.353481 -0.038442 0.000844 0.004771 0.005833 -0.031592 7 H 0.597930 -0.005595 0.000017 -0.000175 -0.000149 -0.010224 8 H -0.005595 0.575985 -0.000178 -0.005150 0.000013 -0.000155 9 H 0.000017 -0.000178 0.582654 -0.005198 -0.004504 -0.000181 10 H -0.000175 -0.005150 -0.005198 0.575986 -0.000136 0.000003 11 H -0.000149 0.000013 -0.004504 -0.000136 0.509440 -0.008567 12 C -0.010224 -0.000155 -0.000181 0.000003 -0.008567 5.021490 13 H 0.009193 -0.000018 0.000003 0.000000 -0.000035 0.345821 14 C 0.000408 0.000002 -0.000001 0.000000 0.001097 0.539256 15 H -0.000028 0.000000 0.000000 0.000000 -0.000048 -0.030069 16 C 0.000002 0.000000 0.000003 0.000000 -0.001412 -0.032315 17 O 0.000000 0.000000 0.000000 0.000000 0.032894 0.000645 18 O 0.000000 0.000000 0.000000 0.000000 0.000294 0.003129 19 H 0.000000 0.000000 0.000000 0.000000 -0.000017 -0.000254 13 14 15 16 17 18 1 C -0.046042 -0.025830 0.003706 -0.010118 -0.004086 0.000057 2 C 0.006028 -0.015261 0.000090 0.003087 -0.016326 -0.000062 3 C -0.000192 -0.000091 0.000005 0.000024 0.000818 0.000000 4 C -0.000004 0.000015 0.000000 0.000000 -0.000004 0.000000 5 C 0.000520 -0.000261 0.000002 0.000003 0.000000 0.000000 6 C -0.011069 0.008231 -0.000155 -0.000115 -0.000031 0.000000 7 H 0.009193 0.000408 -0.000028 0.000002 0.000000 0.000000 8 H -0.000018 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 -0.000001 0.000000 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000035 0.001097 -0.000048 -0.001412 0.032894 0.000294 12 C 0.345821 0.539256 -0.030069 -0.032315 0.000645 0.003129 13 H 0.602325 -0.043292 -0.011035 0.005590 0.000010 -0.000089 14 C -0.043292 5.198898 0.340304 0.355816 -0.084955 -0.084942 15 H -0.011035 0.340304 0.577218 -0.032107 0.003306 0.002458 16 C 0.005590 0.355816 -0.032107 4.326555 0.559084 0.268461 17 O 0.000010 -0.084955 0.003306 0.559084 8.070390 -0.088097 18 O -0.000089 -0.084942 0.002458 0.268461 -0.088097 8.265128 19 H 0.000007 0.011116 -0.000556 -0.009364 0.012490 0.216407 19 1 C 0.000004 2 C 0.000003 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000017 12 C -0.000254 13 H 0.000007 14 C 0.011116 15 H -0.000556 16 C -0.009364 17 O 0.012490 18 O 0.216407 19 H 0.367385 Mulliken atomic charges: 1 1 C 0.159596 2 C -0.189539 3 C -0.136686 4 C -0.119871 5 C -0.131471 6 C -0.188875 7 H 0.135265 8 H 0.145229 9 H 0.139797 10 H 0.147293 11 H 0.200409 12 C -0.150532 13 H 0.142279 14 C -0.200508 15 H 0.146909 16 C 0.566806 17 O -0.486138 18 O -0.582744 19 H 0.402780 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159596 2 C 0.010871 3 C 0.003110 4 C 0.027422 5 C 0.013757 6 C -0.053609 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008253 13 H 0.000000 14 C -0.053599 15 H 0.000000 16 C 0.566806 17 O -0.486138 18 O -0.179964 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.184890 2 C -0.047087 3 C -0.073598 4 C 0.027907 5 C -0.056709 6 C 0.055053 7 H 0.022474 8 H 0.023391 9 H 0.018284 10 H 0.026596 11 H 0.122944 12 C 0.476844 13 H 0.003836 14 C -0.475759 15 H 0.017325 16 C 1.289350 17 O -0.720436 18 O -0.827404 19 H 0.301880 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184890 2 C 0.075857 3 C -0.055313 4 C 0.054502 5 C -0.033318 6 C 0.077527 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.480680 13 H 0.000000 14 C -0.458434 15 H 0.000000 16 C 1.289350 17 O -0.720436 18 O -0.525524 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2134.3267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5970 Y= 0.9973 Z= 0.0007 Tot= 1.8828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9606 YY= -58.1430 ZZ= -65.9371 XY= -1.4669 XZ= 0.0001 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7196 YY= 0.5372 ZZ= -7.2568 XY= -1.4669 XZ= 0.0001 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7101 YYY= 2.1408 ZZZ= 0.0010 XYY= -0.4522 XXY= -23.4482 XXZ= 0.0080 XZZ= 14.3838 YZZ= -3.3461 YYZ= 0.0032 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1876.8001 YYYY= -471.4464 ZZZZ= -63.8159 XXXY= -121.6665 XXXZ= -0.0019 YYYX= 3.5220 YYYZ= -0.0046 ZZZX= 0.0101 ZZZY= 0.0035 XXYY= -405.8803 XXZZ= -394.5364 YYZZ= -101.5145 XXYZ= -0.0355 YYXZ= 0.0100 ZZXY= -7.9271 N-N= 5.400560048722D+02 E-N=-2.240271478280D+03 KE= 4.935650305050D+02 Exact polarizability: 174.544 4.469 103.916 -0.003 -0.001 34.194 Approx polarizability: 269.644 8.019 181.337 -0.006 0.003 52.352 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775850 0.000554636 0.000002118 2 6 0.000020853 -0.000442376 -0.000008295 3 6 0.000530532 -0.000133679 0.000000117 4 6 -0.000158510 -0.000048645 0.000001462 5 6 -0.000112469 0.000486980 -0.000002306 6 6 -0.000254405 0.000234122 0.000001368 7 1 -0.000123854 0.000009296 -0.000000573 8 1 0.000135876 -0.000167618 0.000001416 9 1 -0.000094195 0.000065175 -0.000000323 10 1 0.000146945 0.000141635 -0.000000360 11 1 -0.000375862 -0.000019323 0.000005007 12 6 -0.002197053 -0.000770230 0.000001562 13 1 -0.000042948 0.000007611 -0.000001260 14 6 0.001972172 -0.001106125 0.000000206 15 1 0.000047341 0.000071128 0.000001489 16 6 -0.004390276 0.001472899 -0.000004782 17 8 0.001567020 -0.000314876 0.000003139 18 8 0.003349558 -0.000025043 -0.000000290 19 1 -0.000796577 -0.000015565 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390276 RMS 0.000922016 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0560048722 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 540.0560048722 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) = -498.217291157 A.U. after 11 cycles Convg = 0.4366D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 9.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 103.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18393 -19.13240 -10.31619 -10.21875 -10.20917 Alpha occ. eigenvalues -- -10.20354 -10.20290 -10.20139 -10.20092 -10.19644 Alpha occ. eigenvalues -- -10.18946 -1.09388 -1.00277 -0.86528 -0.80462 Alpha occ. eigenvalues -- -0.75337 -0.74844 -0.67191 -0.61540 -0.60873 Alpha occ. eigenvalues -- -0.55069 -0.52287 -0.49869 -0.47129 -0.46590 Alpha occ. eigenvalues -- -0.45396 -0.43591 -0.42768 -0.41363 -0.40915 Alpha occ. eigenvalues -- -0.38003 -0.38002 -0.35759 -0.34425 -0.31440 Alpha occ. eigenvalues -- -0.30367 -0.26740 -0.25833 -0.23773 Alpha virt. eigenvalues -- -0.06764 -0.00679 0.01640 0.08068 0.09370 Alpha virt. eigenvalues -- 0.10071 0.10444 0.14100 0.15707 0.16759 Alpha virt. eigenvalues -- 0.17057 0.20335 0.22093 0.23322 0.26838 Alpha virt. eigenvalues -- 0.28306 0.29469 0.31570 0.32373 0.37421 Alpha virt. eigenvalues -- 0.39607 0.41427 0.49411 0.50072 0.53136 Alpha virt. eigenvalues -- 0.53429 0.54437 0.55459 0.56107 0.57436 Alpha virt. eigenvalues -- 0.57654 0.58865 0.59758 0.60490 0.61020 Alpha virt. eigenvalues -- 0.62084 0.62692 0.64794 0.65496 0.67446 Alpha virt. eigenvalues -- 0.68519 0.73417 0.75012 0.76482 0.80699 Alpha virt. eigenvalues -- 0.81972 0.82385 0.84055 0.84466 0.85935 Alpha virt. eigenvalues -- 0.88020 0.90187 0.92188 0.92821 0.93573 Alpha virt. eigenvalues -- 0.95532 0.96125 0.97666 0.99909 1.04446 Alpha virt. eigenvalues -- 1.04453 1.07188 1.09188 1.13902 1.15941 Alpha virt. eigenvalues -- 1.17253 1.24361 1.25678 1.27037 1.27290 Alpha virt. eigenvalues -- 1.34253 1.37487 1.37503 1.40676 1.43700 Alpha virt. eigenvalues -- 1.43894 1.46261 1.46612 1.48378 1.50179 Alpha virt. eigenvalues -- 1.50734 1.51910 1.58964 1.68991 1.72589 Alpha virt. eigenvalues -- 1.75581 1.79974 1.80193 1.81010 1.83894 Alpha virt. eigenvalues -- 1.87797 1.89046 1.90137 1.90961 1.92694 Alpha virt. eigenvalues -- 1.96923 1.99085 2.00006 2.02092 2.04517 Alpha virt. eigenvalues -- 2.06798 2.13152 2.13591 2.13896 2.15378 Alpha virt. eigenvalues -- 2.16088 2.24819 2.29802 2.30596 2.30642 Alpha virt. eigenvalues -- 2.35130 2.39252 2.49136 2.51119 2.53294 Alpha virt. eigenvalues -- 2.56413 2.58802 2.62657 2.63935 2.71434 Alpha virt. eigenvalues -- 2.71591 2.74332 2.75143 2.76150 2.79538 Alpha virt. eigenvalues -- 2.92358 2.96698 3.05097 3.13990 3.28232 Alpha virt. eigenvalues -- 3.41324 3.83746 4.03198 4.08190 4.11067 Alpha virt. eigenvalues -- 4.12516 4.20969 4.32599 4.33914 4.43089 Alpha virt. eigenvalues -- 4.56326 4.73975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.623868 0.545226 -0.012901 -0.032989 -0.015044 0.492690 2 C 0.545226 5.064887 0.488324 -0.032921 -0.042309 -0.062154 3 C -0.012901 0.488324 4.908800 0.536507 -0.025076 -0.049317 4 C -0.032989 -0.032921 0.536507 4.863968 0.543348 -0.032325 5 C -0.015044 -0.042309 -0.025076 0.543348 4.882396 0.510965 6 C 0.492690 -0.062154 -0.049317 -0.032325 0.510965 5.040130 7 H -0.044974 0.006024 0.000293 0.004828 -0.046042 0.352327 8 H 0.003491 0.000660 0.004604 -0.044172 0.357226 -0.039574 9 H 0.002929 -0.036696 0.359646 -0.045303 0.004547 0.000865 10 H 0.000548 0.004683 -0.042867 0.357099 -0.045026 0.004977 11 H -0.032347 0.331891 -0.039806 0.004149 0.000183 0.005763 12 C 0.392061 -0.057479 0.007966 0.000395 0.005981 -0.032192 13 H -0.049218 0.005946 -0.000195 -0.000007 0.000574 -0.010999 14 C -0.024342 -0.015089 -0.000109 0.000013 -0.000261 0.008061 15 H 0.003684 0.000091 0.000005 0.000000 0.000002 -0.000151 16 C -0.010118 0.003129 0.000040 -0.000001 0.000003 -0.000118 17 O -0.004334 -0.016842 0.000862 -0.000004 -0.000001 -0.000033 18 O 0.000050 -0.000060 0.000000 0.000000 0.000000 0.000000 19 H 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044974 0.003491 0.002929 0.000548 -0.032347 0.392061 2 C 0.006024 0.000660 -0.036696 0.004683 0.331891 -0.057479 3 C 0.000293 0.004604 0.359646 -0.042867 -0.039806 0.007966 4 C 0.004828 -0.044172 -0.045303 0.357099 0.004149 0.000395 5 C -0.046042 0.357226 0.004547 -0.045026 0.000183 0.005981 6 C 0.352327 -0.039574 0.000865 0.004977 0.005763 -0.032192 7 H 0.603275 -0.005855 0.000018 -0.000183 -0.000145 -0.010404 8 H -0.005855 0.606517 -0.000187 -0.005624 0.000014 -0.000161 9 H 0.000018 -0.000187 0.588949 -0.005463 -0.004464 -0.000182 10 H -0.000183 -0.005624 -0.005463 0.608600 -0.000140 0.000003 11 H -0.000145 0.000014 -0.004464 -0.000140 0.498399 -0.008157 12 C -0.010404 -0.000161 -0.000182 0.000003 -0.008157 5.028726 13 H 0.009137 -0.000018 0.000003 0.000000 -0.000028 0.347367 14 C 0.000366 0.000002 -0.000001 0.000000 0.000830 0.542419 15 H -0.000029 0.000000 0.000000 0.000000 -0.000045 -0.030059 16 C 0.000001 0.000000 0.000003 0.000000 -0.001482 -0.032632 17 O 0.000000 0.000000 0.000001 0.000000 0.036015 0.000902 18 O 0.000000 0.000000 0.000000 0.000000 0.000310 0.003281 19 H 0.000000 0.000000 0.000000 0.000000 -0.000018 -0.000259 13 14 15 16 17 18 1 C -0.049218 -0.024342 0.003684 -0.010118 -0.004334 0.000050 2 C 0.005946 -0.015089 0.000091 0.003129 -0.016842 -0.000060 3 C -0.000195 -0.000109 0.000005 0.000040 0.000862 0.000000 4 C -0.000007 0.000013 0.000000 -0.000001 -0.000004 0.000000 5 C 0.000574 -0.000261 0.000002 0.000003 -0.000001 0.000000 6 C -0.010999 0.008061 -0.000151 -0.000118 -0.000033 0.000000 7 H 0.009137 0.000366 -0.000029 0.000001 0.000000 0.000000 8 H -0.000018 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 -0.000001 0.000000 0.000003 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000028 0.000830 -0.000045 -0.001482 0.036015 0.000310 12 C 0.347367 0.542419 -0.030059 -0.032632 0.000902 0.003281 13 H 0.602495 -0.041001 -0.010653 0.005396 0.000011 -0.000087 14 C -0.041001 5.187883 0.342376 0.350319 -0.084751 -0.085031 15 H -0.010653 0.342376 0.555348 -0.029165 0.003174 0.002296 16 C 0.005396 0.350319 -0.029165 4.318900 0.557249 0.277706 17 O 0.000011 -0.084751 0.003174 0.557249 8.069275 -0.087704 18 O -0.000087 -0.085031 0.002296 0.277706 -0.087704 8.240360 19 H 0.000006 0.010672 -0.000477 -0.009162 0.011149 0.220529 19 1 C 0.000005 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000018 12 C -0.000259 13 H 0.000006 14 C 0.010672 15 H -0.000477 16 C -0.009162 17 O 0.011149 18 O 0.220529 19 H 0.352716 Mulliken atomic charges: 1 1 C 0.161717 2 C -0.187312 3 C -0.136776 4 C -0.122584 5 C -0.131467 6 C -0.188917 7 H 0.131362 8 H 0.123078 9 H 0.135336 10 H 0.123393 11 H 0.209079 12 C -0.157575 13 H 0.141271 14 C -0.192358 15 H 0.163603 16 C 0.569931 17 O -0.484971 18 O -0.571650 19 H 0.414837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161717 2 C 0.021767 3 C -0.001439 4 C 0.000809 5 C -0.008389 6 C -0.057555 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.016304 13 H 0.000000 14 C -0.028755 15 H 0.000000 16 C 0.569931 17 O -0.484971 18 O -0.156812 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.107276 2 C -0.067435 3 C -0.048358 4 C 0.000812 5 C -0.041974 6 C 0.021891 7 H 0.020362 8 H 0.004184 9 H 0.014393 10 H 0.005552 11 H 0.133195 12 C 0.375403 13 H 0.000753 14 C -0.399771 15 H 0.030666 16 C 1.271469 17 O -0.723446 18 O -0.808725 19 H 0.318305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.107276 2 C 0.065760 3 C -0.033965 4 C 0.006364 5 C -0.037790 6 C 0.042253 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.376156 13 H 0.000000 14 C -0.369105 15 H 0.000000 16 C 1.271469 17 O -0.723446 18 O -0.490420 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2135.1514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0684 Y= 1.0402 Z= 0.0007 Tot= 1.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9010 YY= -58.2963 ZZ= -65.9526 XY= -1.4601 XZ= 0.0006 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1490 YY= 0.7537 ZZ= -6.9026 XY= -1.4601 XZ= 0.0006 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.7396 YYY= 2.3953 ZZZ= 0.0009 XYY= 2.6408 XXY= -22.8762 XXZ= 0.0081 XZZ= 15.4010 YZZ= -3.2958 YYZ= 0.0031 XYZ= -0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1896.5427 YYYY= -472.5737 ZZZZ= -63.8521 XXXY= -125.2665 XXXZ= 0.0081 YYYX= 3.9362 YYYZ= -0.0046 ZZZX= 0.0107 ZZZY= 0.0035 XXYY= -409.2703 XXZZ= -395.4568 YYZZ= -101.6209 XXYZ= -0.0358 YYXZ= 0.0104 ZZXY= -7.8793 N-N= 5.400560048722D+02 E-N=-2.240180611847D+03 KE= 4.935576013755D+02 Exact polarizability: 172.329 4.476 103.684 -0.003 -0.001 34.193 Approx polarizability: 265.555 7.808 180.552 -0.006 0.003 52.348 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568322 -0.000435220 0.000002655 2 6 -0.000072678 0.000344351 -0.000008624 3 6 -0.000454880 0.000126678 0.000000150 4 6 0.000120491 0.000037302 0.000001290 5 6 0.000143362 -0.000441421 -0.000002319 6 6 0.000154208 -0.000212464 0.000001352 7 1 0.000123259 -0.000008860 -0.000000585 8 1 -0.000173424 0.000177511 0.000001463 9 1 0.000096230 -0.000067983 -0.000000251 10 1 -0.000187817 -0.000157286 -0.000000203 11 1 0.000405814 0.000014853 0.000005045 12 6 0.001914352 0.000727818 0.000001336 13 1 0.000037187 -0.000005702 -0.000001277 14 6 -0.001778292 0.000992713 0.000000233 15 1 -0.000028984 -0.000050923 0.000000930 16 6 0.004320041 -0.001337900 -0.000000756 17 8 -0.001600031 0.000229168 0.000002085 18 8 -0.003263975 0.000083494 -0.000003308 19 1 0.000813460 -0.000016127 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320041 RMS 0.000880692 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0560048722 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 540.0560048722 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) = -498.216976478 A.U. after 11 cycles Convg = 0.2883D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 103.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19024 -19.13549 -10.31996 -10.22225 -10.20665 Alpha occ. eigenvalues -- -10.20456 -10.20021 -10.19737 -10.19574 -10.19014 Alpha occ. eigenvalues -- -10.18580 -1.09912 -1.00698 -0.86179 -0.80527 Alpha occ. eigenvalues -- -0.75031 -0.74581 -0.67374 -0.61315 -0.60567 Alpha occ. eigenvalues -- -0.55089 -0.52243 -0.49965 -0.47194 -0.46468 Alpha occ. eigenvalues -- -0.45115 -0.44059 -0.42381 -0.41390 -0.41120 Alpha occ. eigenvalues -- -0.38189 -0.37670 -0.35393 -0.34061 -0.31781 Alpha occ. eigenvalues -- -0.30475 -0.27036 -0.25365 -0.23653 Alpha virt. eigenvalues -- -0.06845 -0.00209 0.01795 0.08042 0.08619 Alpha virt. eigenvalues -- 0.09911 0.10713 0.14393 0.16322 0.17357 Alpha virt. eigenvalues -- 0.17363 0.20276 0.22035 0.23304 0.26905 Alpha virt. eigenvalues -- 0.28264 0.29975 0.31735 0.32596 0.37414 Alpha virt. eigenvalues -- 0.39707 0.41443 0.49096 0.50050 0.53363 Alpha virt. eigenvalues -- 0.53475 0.54827 0.55830 0.56516 0.57628 Alpha virt. eigenvalues -- 0.57736 0.59327 0.60134 0.60851 0.61403 Alpha virt. eigenvalues -- 0.62205 0.62685 0.64494 0.65864 0.67785 Alpha virt. eigenvalues -- 0.68293 0.73382 0.74403 0.76809 0.80281 Alpha virt. eigenvalues -- 0.81943 0.83171 0.84576 0.84826 0.85741 Alpha virt. eigenvalues -- 0.87595 0.90781 0.91889 0.92111 0.93994 Alpha virt. eigenvalues -- 0.95193 0.96335 0.97675 0.99987 1.04174 Alpha virt. eigenvalues -- 1.04461 1.07480 1.09501 1.14140 1.16367 Alpha virt. eigenvalues -- 1.17238 1.24744 1.25588 1.26795 1.27176 Alpha virt. eigenvalues -- 1.34112 1.37061 1.37346 1.40803 1.44050 Alpha virt. eigenvalues -- 1.44126 1.46416 1.46965 1.48891 1.50386 Alpha virt. eigenvalues -- 1.50573 1.51892 1.58771 1.68859 1.71936 Alpha virt. eigenvalues -- 1.75728 1.79903 1.79924 1.81252 1.83574 Alpha virt. eigenvalues -- 1.87883 1.89002 1.90683 1.90877 1.92555 Alpha virt. eigenvalues -- 1.97158 1.99157 1.99961 2.01732 2.04778 Alpha virt. eigenvalues -- 2.06805 2.13492 2.13639 2.14236 2.15624 Alpha virt. eigenvalues -- 2.16376 2.25155 2.30198 2.30449 2.31071 Alpha virt. eigenvalues -- 2.34804 2.39005 2.48716 2.50899 2.53555 Alpha virt. eigenvalues -- 2.56397 2.59170 2.62552 2.64292 2.71192 Alpha virt. eigenvalues -- 2.71695 2.74745 2.75513 2.76327 2.79698 Alpha virt. eigenvalues -- 2.92203 2.96722 3.05050 3.13754 3.28077 Alpha virt. eigenvalues -- 3.41711 3.83072 4.02997 4.08695 4.11452 Alpha virt. eigenvalues -- 4.12699 4.20949 4.33038 4.33858 4.43110 Alpha virt. eigenvalues -- 4.56193 4.74168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.624048 0.544016 -0.012645 -0.033010 -0.014987 0.491129 2 C 0.544016 5.063930 0.489666 -0.032958 -0.042426 -0.061946 3 C -0.012645 0.489666 4.903100 0.536261 -0.025611 -0.049203 4 C -0.033010 -0.032958 0.536261 4.856329 0.542590 -0.032138 5 C -0.014987 -0.042426 -0.025611 0.542590 4.880288 0.512152 6 C 0.491129 -0.061946 -0.049203 -0.032138 0.512152 5.043020 7 H -0.046943 0.006095 0.000251 0.004917 -0.046250 0.350913 8 H 0.003506 0.000651 0.004569 -0.042264 0.358237 -0.040572 9 H 0.002843 -0.036320 0.361410 -0.042733 0.004427 0.000871 10 H 0.000564 0.004530 -0.040591 0.359611 -0.043526 0.004821 11 H -0.033387 0.334101 -0.038975 0.004125 0.000190 0.005686 12 C 0.395449 -0.058397 0.008024 0.000331 0.006001 -0.031966 13 H -0.047471 0.006110 -0.000202 -0.000003 0.000524 -0.011622 14 C -0.024667 -0.015173 -0.000095 0.000013 -0.000257 0.008187 15 H 0.003737 0.000091 0.000005 0.000000 0.000002 -0.000157 16 C -0.010035 0.003148 0.000036 0.000000 0.000003 -0.000119 17 O -0.004199 -0.016313 0.000841 -0.000004 0.000000 -0.000032 18 O 0.000052 -0.000060 0.000000 0.000000 0.000000 0.000000 19 H 0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.046943 0.003506 0.002843 0.000564 -0.033387 0.395449 2 C 0.006095 0.000651 -0.036320 0.004530 0.334101 -0.058397 3 C 0.000251 0.004569 0.361410 -0.040591 -0.038975 0.008024 4 C 0.004917 -0.042264 -0.042733 0.359611 0.004125 0.000331 5 C -0.046250 0.358237 0.004427 -0.043526 0.000190 0.006001 6 C 0.350913 -0.040572 0.000871 0.004821 0.005686 -0.031966 7 H 0.615554 -0.005924 0.000017 -0.000180 -0.000148 -0.010901 8 H -0.005924 0.599295 -0.000181 -0.005393 0.000013 -0.000160 9 H 0.000017 -0.000181 0.570424 -0.005150 -0.004308 -0.000178 10 H -0.000180 -0.005393 -0.005150 0.584552 -0.000137 0.000003 11 H -0.000148 0.000013 -0.004308 -0.000137 0.497143 -0.008220 12 C -0.010901 -0.000160 -0.000178 0.000003 -0.008220 5.027909 13 H 0.009545 -0.000019 0.000003 0.000000 -0.000026 0.344284 14 C 0.000380 0.000002 -0.000001 0.000000 0.000894 0.540355 15 H -0.000029 0.000000 0.000000 0.000000 -0.000047 -0.031504 16 C 0.000002 0.000000 0.000003 0.000000 -0.001408 -0.031981 17 O 0.000000 0.000000 0.000001 0.000000 0.034080 0.000722 18 O 0.000000 0.000000 0.000000 0.000000 0.000299 0.003261 19 H 0.000000 0.000000 0.000000 0.000000 -0.000017 -0.000255 13 14 15 16 17 18 1 C -0.047471 -0.024667 0.003737 -0.010035 -0.004199 0.000052 2 C 0.006110 -0.015173 0.000091 0.003148 -0.016313 -0.000060 3 C -0.000202 -0.000095 0.000005 0.000036 0.000841 0.000000 4 C -0.000003 0.000013 0.000000 0.000000 -0.000004 0.000000 5 C 0.000524 -0.000257 0.000002 0.000003 0.000000 0.000000 6 C -0.011622 0.008187 -0.000157 -0.000119 -0.000032 0.000000 7 H 0.009545 0.000380 -0.000029 0.000002 0.000000 0.000000 8 H -0.000019 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 -0.000001 0.000000 0.000003 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000026 0.000894 -0.000047 -0.001408 0.034080 0.000299 12 C 0.344284 0.540355 -0.031504 -0.031981 0.000722 0.003261 13 H 0.615854 -0.043709 -0.011160 0.005552 0.000010 -0.000090 14 C -0.043709 5.197306 0.339795 0.351439 -0.084439 -0.085455 15 H -0.011160 0.339795 0.576749 -0.030272 0.003279 0.002530 16 C 0.005552 0.351439 -0.030272 4.321392 0.559525 0.271991 17 O 0.000010 -0.084439 0.003279 0.559525 8.061680 -0.087914 18 O -0.000090 -0.085455 0.002530 0.271991 -0.087914 8.256951 19 H 0.000007 0.010748 -0.000523 -0.009205 0.011692 0.219696 19 1 C 0.000004 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000017 12 C -0.000255 13 H 0.000007 14 C 0.010748 15 H -0.000523 16 C -0.009205 17 O 0.011692 18 O 0.219696 19 H 0.355222 Mulliken atomic charges: 1 1 C 0.161997 2 C -0.188750 3 C -0.136841 4 C -0.121064 5 C -0.131355 6 C -0.189024 7 H 0.122700 8 H 0.128239 9 H 0.148872 10 H 0.140896 11 H 0.210143 12 C -0.152777 13 H 0.132414 14 C -0.195324 15 H 0.147504 16 C 0.569929 17 O -0.478927 18 O -0.581260 19 H 0.412629 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161997 2 C 0.021393 3 C 0.012030 4 C 0.019831 5 C -0.003116 6 C -0.066324 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.020362 13 H 0.000000 14 C -0.047820 15 H 0.000000 16 C 0.569929 17 O -0.478927 18 O -0.168631 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.155067 2 C -0.053712 3 C -0.059843 4 C 0.015922 5 C -0.053679 6 C 0.042016 7 H 0.013654 8 H 0.008790 9 H 0.025573 10 H 0.020890 11 H 0.130732 12 C 0.431549 13 H -0.004484 14 C -0.434599 15 H 0.017580 16 C 1.274758 17 O -0.713479 18 O -0.821489 19 H 0.314891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.155067 2 C 0.077019 3 C -0.034270 4 C 0.036811 5 C -0.044889 6 C 0.055669 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.427065 13 H 0.000000 14 C -0.417020 15 H 0.000000 16 C 1.274758 17 O -0.713479 18 O -0.506598 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2134.7140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7833 Y= 0.5201 Z= 0.0007 Tot= 0.9402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3182 YY= -58.2938 ZZ= -65.9496 XY= -1.1325 XZ= 0.0003 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5357 YY= 0.5601 ZZ= -7.0957 XY= -1.1325 XZ= 0.0003 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.6637 YYY= -0.5482 ZZZ= 0.0010 XYY= 0.8357 XXY= -26.1102 XXZ= 0.0081 XZZ= 14.8676 YZZ= -3.5867 YYZ= 0.0032 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1884.1964 YYYY= -472.8759 ZZZZ= -63.8454 XXXY= -120.1090 XXXZ= 0.0030 YYYX= 6.0591 YYYZ= -0.0044 ZZZX= 0.0103 ZZZY= 0.0036 XXYY= -407.0554 XXZZ= -394.9387 YYZZ= -101.5996 XXYZ= -0.0360 YYXZ= 0.0101 ZZXY= -7.6583 N-N= 5.400560048722D+02 E-N=-2.240214053203D+03 KE= 4.935600701680D+02 Exact polarizability: 173.332 4.569 103.851 -0.003 -0.001 34.195 Approx polarizability: 267.535 8.241 181.076 -0.006 0.003 52.355 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148070 0.000250136 0.000002341 2 6 0.000099372 0.000109209 -0.000008539 3 6 -0.000083252 -0.000360528 0.000000193 4 6 -0.000091359 -0.000113542 0.000001391 5 6 0.000313369 0.000192790 -0.000002319 6 6 -0.000246084 -0.000236182 0.000001357 7 1 0.000078924 0.000221798 -0.000000583 8 1 -0.000146361 -0.000014516 0.000001442 9 1 0.000013922 0.000193053 -0.000000286 10 1 0.000139676 -0.000057213 -0.000000322 11 1 -0.000036388 -0.000127806 0.000005037 12 6 -0.000032752 -0.000457269 0.000001567 13 1 -0.000119279 0.000206669 -0.000001279 14 6 -0.000383275 0.000232837 0.000000195 15 1 0.000103566 0.000066607 0.000001145 16 6 -0.000014493 -0.002178524 -0.000003268 17 8 -0.000030939 0.001792224 0.000002972 18 8 0.000224433 0.000596872 -0.000001721 19 1 0.000062848 -0.000316614 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178524 RMS 0.000410918 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0560048722 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 540.0560048722 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) = -498.218491244 A.U. after 10 cycles Convg = 0.9990D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 103.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19148 -19.13757 -10.32094 -10.21798 -10.20543 Alpha occ. eigenvalues -- -10.20059 -10.19868 -10.19740 -10.19418 -10.19329 Alpha occ. eigenvalues -- -10.18713 -1.10072 -1.00898 -0.86116 -0.80281 Alpha occ. eigenvalues -- -0.74979 -0.74537 -0.67257 -0.61294 -0.60537 Alpha occ. eigenvalues -- -0.55002 -0.52185 -0.49980 -0.47244 -0.46408 Alpha occ. eigenvalues -- -0.45044 -0.44169 -0.42376 -0.41263 -0.41091 Alpha occ. eigenvalues -- -0.38027 -0.37604 -0.35397 -0.34066 -0.31858 Alpha occ. eigenvalues -- -0.30411 -0.27242 -0.25380 -0.23537 Alpha virt. eigenvalues -- -0.06710 -0.00216 0.01780 0.08060 0.08775 Alpha virt. eigenvalues -- 0.10014 0.10802 0.14658 0.16282 0.17411 Alpha virt. eigenvalues -- 0.17576 0.20645 0.21966 0.23461 0.26833 Alpha virt. eigenvalues -- 0.28322 0.29913 0.31699 0.32711 0.37422 Alpha virt. eigenvalues -- 0.39801 0.41566 0.49205 0.50222 0.53385 Alpha virt. eigenvalues -- 0.53599 0.54843 0.55840 0.56508 0.57807 Alpha virt. eigenvalues -- 0.57886 0.59364 0.60088 0.60957 0.61258 Alpha virt. eigenvalues -- 0.62213 0.62821 0.64641 0.65857 0.67752 Alpha virt. eigenvalues -- 0.68262 0.73706 0.74397 0.76849 0.80319 Alpha virt. eigenvalues -- 0.82310 0.82938 0.84511 0.84565 0.86148 Alpha virt. eigenvalues -- 0.88092 0.90803 0.91953 0.92024 0.94151 Alpha virt. eigenvalues -- 0.95167 0.96252 0.97679 1.00150 1.03809 Alpha virt. eigenvalues -- 1.04169 1.07578 1.09489 1.14171 1.16297 Alpha virt. eigenvalues -- 1.17521 1.24756 1.25700 1.26954 1.27339 Alpha virt. eigenvalues -- 1.34249 1.37050 1.37227 1.40835 1.44030 Alpha virt. eigenvalues -- 1.44154 1.46463 1.46892 1.48848 1.50294 Alpha virt. eigenvalues -- 1.50568 1.52071 1.58828 1.68980 1.71917 Alpha virt. eigenvalues -- 1.75773 1.79662 1.79772 1.81256 1.83423 Alpha virt. eigenvalues -- 1.87966 1.89132 1.90585 1.90841 1.92727 Alpha virt. eigenvalues -- 1.97159 1.99288 2.00014 2.01902 2.04743 Alpha virt. eigenvalues -- 2.06814 2.13510 2.13674 2.14269 2.15669 Alpha virt. eigenvalues -- 2.16393 2.25182 2.30207 2.30652 2.31068 Alpha virt. eigenvalues -- 2.34933 2.38972 2.48750 2.50971 2.53544 Alpha virt. eigenvalues -- 2.56570 2.59193 2.62565 2.64257 2.71201 Alpha virt. eigenvalues -- 2.71707 2.74738 2.75518 2.76304 2.79696 Alpha virt. eigenvalues -- 2.92229 2.96603 3.04915 3.13739 3.28278 Alpha virt. eigenvalues -- 3.41729 3.82962 4.03202 4.08689 4.11469 Alpha virt. eigenvalues -- 4.12704 4.21095 4.33031 4.33802 4.43028 Alpha virt. eigenvalues -- 4.56263 4.74281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.626945 0.544842 -0.012795 -0.032855 -0.015558 0.491366 2 C 0.544842 5.065433 0.489780 -0.032638 -0.042058 -0.061956 3 C -0.012795 0.489780 4.911586 0.536163 -0.025264 -0.049341 4 C -0.032855 -0.032638 0.536163 4.860536 0.543347 -0.032546 5 C -0.015558 -0.042058 -0.025264 0.543347 4.875147 0.511608 6 C 0.491366 -0.061956 -0.049341 -0.032546 0.511608 5.035185 7 H -0.045599 0.005758 0.000336 0.004696 -0.043295 0.354664 8 H 0.003354 0.000680 0.004455 -0.042499 0.359677 -0.037484 9 H 0.003055 -0.038721 0.358412 -0.045453 0.004634 0.000836 10 H 0.000539 0.004658 -0.043680 0.358133 -0.042927 0.004924 11 H -0.032587 0.332825 -0.041666 0.004249 0.000141 0.005914 12 C 0.394022 -0.057422 0.007951 0.000390 0.005904 -0.031814 13 H -0.047721 0.005868 -0.000185 -0.000008 0.000567 -0.010486 14 C -0.025508 -0.015183 -0.000105 0.000014 -0.000265 0.008105 15 H 0.003653 0.000090 0.000005 0.000000 0.000002 -0.000149 16 C -0.010195 0.003066 0.000028 0.000000 0.000003 -0.000114 17 O -0.004221 -0.016850 0.000839 -0.000004 -0.000001 -0.000031 18 O 0.000054 -0.000062 0.000000 0.000000 0.000000 0.000000 19 H 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.045599 0.003354 0.003055 0.000539 -0.032587 0.394022 2 C 0.005758 0.000680 -0.038721 0.004658 0.332825 -0.057422 3 C 0.000336 0.004455 0.358412 -0.043680 -0.041666 0.007951 4 C 0.004696 -0.042499 -0.045453 0.358133 0.004249 0.000390 5 C -0.043295 0.359677 0.004634 -0.042927 0.000141 0.005904 6 C 0.354664 -0.037484 0.000836 0.004924 0.005914 -0.031814 7 H 0.586138 -0.005529 0.000018 -0.000178 -0.000146 -0.009766 8 H -0.005529 0.582896 -0.000184 -0.005371 0.000013 -0.000156 9 H 0.000018 -0.000184 0.601710 -0.005513 -0.004670 -0.000185 10 H -0.000178 -0.005371 -0.005513 0.599646 -0.000140 0.000003 11 H -0.000146 0.000013 -0.004670 -0.000140 0.510700 -0.008506 12 C -0.009766 -0.000156 -0.000185 0.000003 -0.008506 5.022073 13 H 0.008796 -0.000017 0.000003 0.000000 -0.000036 0.348696 14 C 0.000392 0.000002 -0.000001 0.000000 0.001040 0.541819 15 H -0.000027 0.000000 0.000000 0.000000 -0.000046 -0.028675 16 C 0.000001 0.000000 0.000003 0.000000 -0.001494 -0.032980 17 O 0.000000 0.000000 0.000000 0.000000 0.034799 0.000820 18 O 0.000000 0.000000 0.000000 0.000000 0.000305 0.003148 19 H 0.000000 0.000000 0.000000 0.000000 -0.000019 -0.000259 13 14 15 16 17 18 1 C -0.047721 -0.025508 0.003653 -0.010195 -0.004221 0.000054 2 C 0.005868 -0.015183 0.000090 0.003066 -0.016850 -0.000062 3 C -0.000185 -0.000105 0.000005 0.000028 0.000839 0.000000 4 C -0.000008 0.000014 0.000000 0.000000 -0.000004 0.000000 5 C 0.000567 -0.000265 0.000002 0.000003 -0.000001 0.000000 6 C -0.010486 0.008105 -0.000149 -0.000114 -0.000031 0.000000 7 H 0.008796 0.000392 -0.000027 0.000001 0.000000 0.000000 8 H -0.000017 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 -0.000001 0.000000 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000036 0.001040 -0.000046 -0.001494 0.034799 0.000305 12 C 0.348696 0.541819 -0.028675 -0.032980 0.000820 0.003148 13 H 0.589256 -0.040634 -0.010531 0.005432 0.000011 -0.000086 14 C -0.040634 5.189314 0.342868 0.354562 -0.085249 -0.084556 15 H -0.010531 0.342868 0.555781 -0.030922 0.003200 0.002228 16 C 0.005432 0.354562 -0.030922 4.323794 0.556848 0.274354 17 O 0.000011 -0.085249 0.003200 0.556848 8.077904 -0.087877 18 O -0.000086 -0.084556 0.002228 0.274354 -0.087877 8.248348 19 H 0.000006 0.011036 -0.000508 -0.009345 0.011910 0.217380 19 1 C 0.000005 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000019 12 C -0.000259 13 H 0.000006 14 C 0.011036 15 H -0.000508 16 C -0.009345 17 O 0.011910 18 O 0.217380 19 H 0.364701 Mulliken atomic charges: 1 1 C 0.159202 2 C -0.188112 3 C -0.136517 4 C -0.121524 5 C -0.131662 6 C -0.188680 7 H 0.143742 8 H 0.140162 9 H 0.126057 10 H 0.129907 11 H 0.199324 12 C -0.155062 13 H 0.151069 14 C -0.197653 15 H 0.163030 16 C 0.566958 17 O -0.492098 18 O -0.573235 19 H 0.405091 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159202 2 C 0.011212 3 C -0.010460 4 C 0.008383 5 C 0.008501 6 C -0.044938 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.003993 13 H 0.000000 14 C -0.034623 15 H 0.000000 16 C 0.566958 17 O -0.492098 18 O -0.168144 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.137422 2 C -0.060888 3 C -0.061744 4 C 0.012414 5 C -0.044827 6 C 0.034498 7 H 0.029058 8 H 0.018828 9 H 0.006946 10 H 0.011306 11 H 0.125372 12 C 0.421635 13 H 0.009010 14 C -0.441450 15 H 0.030387 16 C 1.286772 17 O -0.730629 18 O -0.814663 19 H 0.305396 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.137422 2 C 0.064484 3 C -0.054798 4 C 0.023721 5 C -0.025999 6 C 0.063555 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.430645 13 H 0.000000 14 C -0.411062 15 H 0.000000 16 C 1.286772 17 O -0.730629 18 O -0.509267 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2134.7619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7405 Y= 1.5172 Z= 0.0007 Tot= 1.6882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5360 YY= -58.1503 ZZ= -65.9397 XY= -1.7998 XZ= 0.0004 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3393 YY= 0.7251 ZZ= -7.0644 XY= -1.7998 XZ= 0.0004 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.8031 YYY= 5.0825 ZZZ= 0.0009 XYY= 1.3683 XXY= -20.2208 XXZ= 0.0080 XZZ= 14.9214 YZZ= -3.0548 YYZ= 0.0030 XYZ= -0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.8573 YYYY= -471.2297 ZZZZ= -63.8217 XXXY= -126.8765 XXXZ= 0.0033 YYYX= 1.3754 YYYZ= -0.0049 ZZZX= 0.0104 ZZZY= 0.0035 XXYY= -408.0927 XXZZ= -395.0481 YYZZ= -101.5375 XXYZ= -0.0352 YYXZ= 0.0103 ZZXY= -8.1515 N-N= 5.400560048722D+02 E-N=-2.240237652891D+03 KE= 4.935624306584D+02 Exact polarizability: 173.338 4.337 103.741 -0.003 -0.001 34.191 Approx polarizability: 267.216 7.452 180.783 -0.006 0.003 52.343 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120878 -0.000234329 0.000002452 2 6 -0.000097575 -0.000121417 -0.000008396 3 6 0.000082357 0.000360225 0.000000084 4 6 0.000088016 0.000099388 0.000001360 5 6 -0.000306609 -0.000184583 -0.000002299 6 6 0.000230416 0.000233756 0.000001362 7 1 -0.000079404 -0.000188980 -0.000000575 8 1 0.000136807 0.000019768 0.000001435 9 1 -0.000011247 -0.000234014 -0.000000286 10 1 -0.000145862 0.000046468 -0.000000245 11 1 0.000049375 0.000120234 0.000005018 12 6 -0.000006195 0.000440470 0.000001332 13 1 0.000119493 -0.000177463 -0.000001265 14 6 0.000413288 -0.000264445 0.000000235 15 1 -0.000097657 -0.000041712 0.000001262 16 6 -0.000022400 0.002231785 -0.000002253 17 8 0.000020442 -0.001842093 0.000002262 18 8 -0.000188581 -0.000563329 -0.000001900 19 1 -0.000063785 0.000300272 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231785 RMS 0.000417896 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0560048722 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 540.0560048722 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) = -498.217609076 A.U. after 8 cycles Convg = 0.4776D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 103.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19086 -19.13652 -10.32045 -10.22010 -10.20603 Alpha occ. eigenvalues -- -10.20257 -10.19880 -10.19801 -10.19495 -10.19170 Alpha occ. eigenvalues -- -10.18646 -1.09992 -1.00798 -0.86145 -0.80402 Alpha occ. eigenvalues -- -0.75003 -0.74559 -0.67314 -0.61303 -0.60550 Alpha occ. eigenvalues -- -0.55044 -0.52210 -0.49968 -0.47218 -0.46438 Alpha occ. eigenvalues -- -0.45077 -0.44114 -0.42378 -0.41319 -0.41110 Alpha occ. eigenvalues -- -0.38112 -0.37634 -0.35398 -0.34066 -0.31813 Alpha occ. eigenvalues -- -0.30448 -0.27139 -0.25372 -0.23595 Alpha virt. eigenvalues -- -0.06776 -0.00211 0.01788 0.08298 0.08486 Alpha virt. eigenvalues -- 0.09962 0.10769 0.14530 0.16357 0.17381 Alpha virt. eigenvalues -- 0.17399 0.20485 0.21979 0.23367 0.26871 Alpha virt. eigenvalues -- 0.28295 0.29941 0.31716 0.32650 0.37418 Alpha virt. eigenvalues -- 0.39753 0.41504 0.49152 0.50137 0.53373 Alpha virt. eigenvalues -- 0.53536 0.54838 0.55837 0.56517 0.57721 Alpha virt. eigenvalues -- 0.57810 0.59359 0.60101 0.60924 0.61310 Alpha virt. eigenvalues -- 0.62199 0.62761 0.64566 0.65861 0.67769 Alpha virt. eigenvalues -- 0.68277 0.73542 0.74402 0.76827 0.80318 Alpha virt. eigenvalues -- 0.82126 0.83085 0.84534 0.84683 0.85943 Alpha virt. eigenvalues -- 0.87841 0.90781 0.91921 0.92069 0.94076 Alpha virt. eigenvalues -- 0.95176 0.96297 0.97675 1.00062 1.03991 Alpha virt. eigenvalues -- 1.04316 1.07530 1.09499 1.14154 1.16331 Alpha virt. eigenvalues -- 1.17379 1.24751 1.25645 1.26875 1.27258 Alpha virt. eigenvalues -- 1.34185 1.37056 1.37281 1.40821 1.44039 Alpha virt. eigenvalues -- 1.44142 1.46441 1.46928 1.48871 1.50340 Alpha virt. eigenvalues -- 1.50571 1.51980 1.58800 1.68921 1.71926 Alpha virt. eigenvalues -- 1.75752 1.79783 1.79851 1.81254 1.83499 Alpha virt. eigenvalues -- 1.87926 1.89067 1.90636 1.90861 1.92641 Alpha virt. eigenvalues -- 1.97159 1.99223 1.99988 2.01818 2.04761 Alpha virt. eigenvalues -- 2.06810 2.13502 2.13658 2.14253 2.15648 Alpha virt. eigenvalues -- 2.16385 2.25169 2.30203 2.30551 2.31071 Alpha virt. eigenvalues -- 2.34869 2.38989 2.48733 2.50936 2.53550 Alpha virt. eigenvalues -- 2.56485 2.59183 2.62559 2.64275 2.71197 Alpha virt. eigenvalues -- 2.71702 2.74743 2.75516 2.76316 2.79697 Alpha virt. eigenvalues -- 2.92218 2.96662 3.04982 3.13746 3.28178 Alpha virt. eigenvalues -- 3.41720 3.83017 4.03101 4.08697 4.11459 Alpha virt. eigenvalues -- 4.12702 4.21023 4.33036 4.33831 4.43069 Alpha virt. eigenvalues -- 4.56228 4.74225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.625466 0.544478 -0.012719 -0.032934 -0.015278 0.491268 2 C 0.544478 5.064594 0.489735 -0.032804 -0.042241 -0.061944 3 C -0.012719 0.489735 4.907230 0.536224 -0.025439 -0.049269 4 C -0.032934 -0.032804 0.536224 4.858353 0.543025 -0.032341 5 C -0.015278 -0.042241 -0.025439 0.543025 4.877649 0.511882 6 C 0.491268 -0.061944 -0.049269 -0.032341 0.511882 5.039002 7 H -0.046276 0.005923 0.000294 0.004805 -0.044750 0.352907 8 H 0.003429 0.000666 0.004512 -0.042391 0.358991 -0.039011 9 H 0.002947 -0.037505 0.360037 -0.044075 0.004529 0.000854 10 H 0.000552 0.004594 -0.042120 0.358900 -0.043237 0.004872 11 H -0.032999 0.333495 -0.040308 0.004186 0.000166 0.005799 12 C 0.394752 -0.057909 0.007987 0.000360 0.005951 -0.031910 13 H -0.047620 0.005987 -0.000193 -0.000006 0.000547 -0.011038 14 C -0.025090 -0.015175 -0.000100 0.000014 -0.000261 0.008145 15 H 0.003695 0.000091 0.000005 0.000000 0.000002 -0.000153 16 C -0.010115 0.003107 0.000032 0.000000 0.000003 -0.000117 17 O -0.004210 -0.016581 0.000840 -0.000004 -0.000001 -0.000032 18 O 0.000053 -0.000061 0.000000 0.000000 0.000000 0.000000 19 H 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.046276 0.003429 0.002947 0.000552 -0.032999 0.394752 2 C 0.005923 0.000666 -0.037505 0.004594 0.333495 -0.057909 3 C 0.000294 0.004512 0.360037 -0.042120 -0.040308 0.007987 4 C 0.004805 -0.042391 -0.044075 0.358900 0.004186 0.000360 5 C -0.044750 0.358991 0.004529 -0.043237 0.000166 0.005951 6 C 0.352907 -0.039011 0.000854 0.004872 0.005799 -0.031910 7 H 0.600632 -0.005723 0.000017 -0.000179 -0.000147 -0.010317 8 H -0.005723 0.591036 -0.000182 -0.005381 0.000013 -0.000158 9 H 0.000017 -0.000182 0.585821 -0.005328 -0.004485 -0.000182 10 H -0.000179 -0.005381 -0.005328 0.592050 -0.000138 0.000003 11 H -0.000147 0.000013 -0.004485 -0.000138 0.503868 -0.008362 12 C -0.010317 -0.000158 -0.000182 0.000003 -0.008362 5.024909 13 H 0.009163 -0.000018 0.000003 0.000000 -0.000031 0.346601 14 C 0.000387 0.000002 -0.000001 0.000000 0.000966 0.541065 15 H -0.000028 0.000000 0.000000 0.000000 -0.000046 -0.030071 16 C 0.000002 0.000000 0.000003 0.000000 -0.001451 -0.032475 17 O 0.000000 0.000000 0.000000 0.000000 0.034439 0.000771 18 O 0.000000 0.000000 0.000000 0.000000 0.000302 0.003204 19 H 0.000000 0.000000 0.000000 0.000000 -0.000018 -0.000257 13 14 15 16 17 18 1 C -0.047620 -0.025090 0.003695 -0.010115 -0.004210 0.000053 2 C 0.005987 -0.015175 0.000091 0.003107 -0.016581 -0.000061 3 C -0.000193 -0.000100 0.000005 0.000032 0.000840 0.000000 4 C -0.000006 0.000014 0.000000 0.000000 -0.000004 0.000000 5 C 0.000547 -0.000261 0.000002 0.000003 -0.000001 0.000000 6 C -0.011038 0.008145 -0.000153 -0.000117 -0.000032 0.000000 7 H 0.009163 0.000387 -0.000028 0.000002 0.000000 0.000000 8 H -0.000018 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 -0.000001 0.000000 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000031 0.000966 -0.000046 -0.001451 0.034439 0.000302 12 C 0.346601 0.541065 -0.030071 -0.032475 0.000771 0.003204 13 H 0.602384 -0.042152 -0.010841 0.005492 0.000011 -0.000088 14 C -0.042152 5.193243 0.341406 0.353035 -0.084847 -0.085000 15 H -0.010841 0.341406 0.566145 -0.030611 0.003239 0.002377 16 C 0.005492 0.353035 -0.030611 4.322593 0.558186 0.273143 17 O 0.000011 -0.084847 0.003239 0.558186 8.069792 -0.087893 18 O -0.000088 -0.085000 0.002377 0.273143 -0.087893 8.252664 19 H 0.000006 0.010891 -0.000515 -0.009273 0.011803 0.218557 19 1 C 0.000005 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000018 12 C -0.000257 13 H 0.000006 14 C 0.010891 15 H -0.000515 16 C -0.009273 17 O 0.011803 18 O 0.218557 19 H 0.359924 Mulliken atomic charges: 1 1 C 0.160595 2 C -0.188452 3 C -0.136748 4 C -0.121313 5 C -0.131537 6 C -0.188916 7 H 0.133291 8 H 0.134215 9 H 0.137546 10 H 0.135413 11 H 0.204751 12 C -0.153964 13 H 0.141794 14 C -0.196528 15 H 0.155306 16 C 0.568445 17 O -0.485515 18 O -0.577258 19 H 0.408874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160595 2 C 0.016299 3 C 0.000798 4 C 0.014100 5 C 0.002678 6 C -0.055626 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012170 13 H 0.000000 14 C -0.041222 15 H 0.000000 16 C 0.568445 17 O -0.485515 18 O -0.168384 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.146258 2 C -0.057316 3 C -0.060845 4 C 0.014173 5 C -0.049294 6 C 0.038238 7 H 0.021393 8 H 0.013817 9 H 0.016315 10 H 0.016102 11 H 0.128060 12 C 0.426553 13 H 0.002291 14 C -0.438030 15 H 0.024013 16 C 1.280788 17 O -0.722072 18 O -0.818092 19 H 0.310164 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.146258 2 C 0.070743 3 C -0.044530 4 C 0.030275 5 C -0.035476 6 C 0.059632 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.428844 13 H 0.000000 14 C -0.414017 15 H 0.000000 16 C 1.280788 17 O -0.722072 18 O -0.507928 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2134.7346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7616 Y= 1.0187 Z= -0.1635 Tot= 1.2824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4261 YY= -58.2184 ZZ= -65.9447 XY= -1.4658 XZ= 0.0536 YZ= -0.0130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4370 YY= 0.6447 ZZ= -7.0816 XY= -1.4658 XZ= 0.0536 YZ= -0.0130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.7363 YYY= 2.2694 ZZZ= -0.1919 XYY= 1.0985 XXY= -23.1662 XXZ= -0.9592 XZZ= 14.8947 YZZ= -3.3207 YYZ= -0.2563 XYZ= -0.0369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.4963 YYYY= -472.0049 ZZZZ= -63.8338 XXXY= -123.4914 XXXZ= 0.4824 YYYX= 3.7241 YYYZ= -0.0273 ZZZX= 0.0882 ZZZY= -0.0119 XXYY= -407.5546 XXZZ= -394.9936 YYZZ= -101.5667 XXYZ= 0.0346 YYXZ= 0.1714 ZZXY= -7.9047 N-N= 5.400560048722D+02 E-N=-2.240226178255D+03 KE= 4.935612160706D+02 Exact polarizability: 173.325 4.454 103.790 -0.002 0.001 34.193 Approx polarizability: 267.354 7.850 180.917 -0.004 0.018 52.349 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008102 0.000003456 -0.000082813 2 6 -0.000002168 -0.000003118 0.000154060 3 6 0.000000163 -0.000001172 0.000213112 4 6 0.000001033 -0.000005019 0.000166844 5 6 0.000003905 0.000003419 0.000216223 6 6 -0.000006396 -0.000001704 0.000223473 7 1 -0.000000059 0.000000737 -0.000203645 8 1 -0.000001930 -0.000002151 -0.000214353 9 1 0.000002153 -0.000001100 -0.000211054 10 1 -0.000000517 -0.000001174 -0.000207093 11 1 0.000004734 -0.000000190 -0.000206119 12 6 -0.000014623 -0.000002895 0.000088223 13 1 0.000001487 0.000000960 -0.000166202 14 6 0.000011268 -0.000009125 0.000359279 15 1 -0.000000929 0.000003070 -0.000227204 16 6 -0.000019365 0.000015275 -0.000702955 17 8 -0.000002189 -0.000007798 0.000695280 18 8 0.000017915 0.000009911 0.000749243 19 1 -0.000002581 -0.000001383 -0.000644297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749243 RMS 0.000213155 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0560048722 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 540.0560048722 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) = -498.217610108 A.U. after 8 cycles Convg = 0.4723D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 181 NOA= 39 NOB= 39 NVA= 142 NVB= 142 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 103.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19086 -19.13652 -10.32045 -10.22010 -10.20603 Alpha occ. eigenvalues -- -10.20257 -10.19880 -10.19801 -10.19495 -10.19170 Alpha occ. eigenvalues -- -10.18646 -1.09992 -1.00798 -0.86145 -0.80402 Alpha occ. eigenvalues -- -0.75003 -0.74559 -0.67314 -0.61303 -0.60550 Alpha occ. eigenvalues -- -0.55044 -0.52210 -0.49968 -0.47218 -0.46438 Alpha occ. eigenvalues -- -0.45077 -0.44114 -0.42378 -0.41319 -0.41110 Alpha occ. eigenvalues -- -0.38112 -0.37634 -0.35398 -0.34066 -0.31813 Alpha occ. eigenvalues -- -0.30448 -0.27140 -0.25372 -0.23595 Alpha virt. eigenvalues -- -0.06776 -0.00211 0.01788 0.08298 0.08486 Alpha virt. eigenvalues -- 0.09962 0.10769 0.14530 0.16357 0.17381 Alpha virt. eigenvalues -- 0.17399 0.20485 0.21979 0.23367 0.26871 Alpha virt. eigenvalues -- 0.28295 0.29941 0.31716 0.32650 0.37418 Alpha virt. eigenvalues -- 0.39753 0.41504 0.49152 0.50137 0.53373 Alpha virt. eigenvalues -- 0.53536 0.54838 0.55837 0.56517 0.57721 Alpha virt. eigenvalues -- 0.57810 0.59359 0.60101 0.60924 0.61310 Alpha virt. eigenvalues -- 0.62199 0.62761 0.64566 0.65861 0.67769 Alpha virt. eigenvalues -- 0.68277 0.73542 0.74402 0.76827 0.80318 Alpha virt. eigenvalues -- 0.82126 0.83085 0.84534 0.84683 0.85943 Alpha virt. eigenvalues -- 0.87841 0.90781 0.91921 0.92069 0.94076 Alpha virt. eigenvalues -- 0.95176 0.96297 0.97676 1.00062 1.03990 Alpha virt. eigenvalues -- 1.04316 1.07530 1.09499 1.14154 1.16331 Alpha virt. eigenvalues -- 1.17379 1.24751 1.25645 1.26875 1.27258 Alpha virt. eigenvalues -- 1.34185 1.37056 1.37281 1.40821 1.44039 Alpha virt. eigenvalues -- 1.44142 1.46441 1.46928 1.48870 1.50340 Alpha virt. eigenvalues -- 1.50571 1.51980 1.58800 1.68921 1.71927 Alpha virt. eigenvalues -- 1.75752 1.79784 1.79850 1.81254 1.83499 Alpha virt. eigenvalues -- 1.87926 1.89067 1.90636 1.90861 1.92641 Alpha virt. eigenvalues -- 1.97159 1.99223 1.99988 2.01818 2.04761 Alpha virt. eigenvalues -- 2.06810 2.13503 2.13658 2.14253 2.15648 Alpha virt. eigenvalues -- 2.16385 2.25169 2.30203 2.30552 2.31071 Alpha virt. eigenvalues -- 2.34869 2.38989 2.48733 2.50936 2.53550 Alpha virt. eigenvalues -- 2.56485 2.59183 2.62559 2.64276 2.71196 Alpha virt. eigenvalues -- 2.71702 2.74743 2.75516 2.76316 2.79697 Alpha virt. eigenvalues -- 2.92218 2.96662 3.04982 3.13746 3.28178 Alpha virt. eigenvalues -- 3.41720 3.83017 4.03101 4.08697 4.11459 Alpha virt. eigenvalues -- 4.12702 4.21023 4.33036 4.33831 4.43069 Alpha virt. eigenvalues -- 4.56228 4.74225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.625467 0.544478 -0.012718 -0.032934 -0.015278 0.491267 2 C 0.544478 5.064591 0.489735 -0.032804 -0.042241 -0.061944 3 C -0.012718 0.489735 4.907231 0.536223 -0.025439 -0.049269 4 C -0.032934 -0.032804 0.536223 4.858352 0.543025 -0.032340 5 C -0.015278 -0.042241 -0.025439 0.543025 4.877646 0.511882 6 C 0.491267 -0.061944 -0.049269 -0.032340 0.511882 5.039004 7 H -0.046276 0.005923 0.000294 0.004805 -0.044750 0.352907 8 H 0.003429 0.000666 0.004512 -0.042390 0.358991 -0.039011 9 H 0.002947 -0.037505 0.360038 -0.044075 0.004529 0.000854 10 H 0.000552 0.004594 -0.042120 0.358901 -0.043236 0.004872 11 H -0.033000 0.333495 -0.040309 0.004186 0.000166 0.005799 12 C 0.394752 -0.057909 0.007987 0.000360 0.005951 -0.031910 13 H -0.047620 0.005987 -0.000193 -0.000006 0.000547 -0.011038 14 C -0.025089 -0.015175 -0.000100 0.000014 -0.000261 0.008145 15 H 0.003695 0.000091 0.000005 0.000000 0.000002 -0.000153 16 C -0.010115 0.003107 0.000032 0.000000 0.000003 -0.000117 17 O -0.004210 -0.016581 0.000840 -0.000004 -0.000001 -0.000032 18 O 0.000053 -0.000061 0.000000 0.000000 0.000000 0.000000 19 H 0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.046276 0.003429 0.002947 0.000552 -0.033000 0.394752 2 C 0.005923 0.000666 -0.037505 0.004594 0.333495 -0.057909 3 C 0.000294 0.004512 0.360038 -0.042120 -0.040309 0.007987 4 C 0.004805 -0.042390 -0.044075 0.358901 0.004186 0.000360 5 C -0.044750 0.358991 0.004529 -0.043236 0.000166 0.005951 6 C 0.352907 -0.039011 0.000854 0.004872 0.005799 -0.031910 7 H 0.600631 -0.005723 0.000017 -0.000179 -0.000147 -0.010317 8 H -0.005723 0.591033 -0.000182 -0.005381 0.000013 -0.000158 9 H 0.000017 -0.000182 0.585820 -0.005328 -0.004485 -0.000182 10 H -0.000179 -0.005381 -0.005328 0.592045 -0.000138 0.000003 11 H -0.000147 0.000013 -0.004485 -0.000138 0.503875 -0.008362 12 C -0.010317 -0.000158 -0.000182 0.000003 -0.008362 5.024911 13 H 0.009163 -0.000018 0.000003 0.000000 -0.000031 0.346600 14 C 0.000387 0.000002 -0.000001 0.000000 0.000966 0.541065 15 H -0.000028 0.000000 0.000000 0.000000 -0.000046 -0.030072 16 C 0.000002 0.000000 0.000003 0.000000 -0.001451 -0.032475 17 O 0.000000 0.000000 0.000000 0.000000 0.034439 0.000771 18 O 0.000000 0.000000 0.000000 0.000000 0.000302 0.003205 19 H 0.000000 0.000000 0.000000 0.000000 -0.000018 -0.000257 13 14 15 16 17 18 1 C -0.047620 -0.025089 0.003695 -0.010115 -0.004210 0.000053 2 C 0.005987 -0.015175 0.000091 0.003107 -0.016581 -0.000061 3 C -0.000193 -0.000100 0.000005 0.000032 0.000840 0.000000 4 C -0.000006 0.000014 0.000000 0.000000 -0.000004 0.000000 5 C 0.000547 -0.000261 0.000002 0.000003 -0.000001 0.000000 6 C -0.011038 0.008145 -0.000153 -0.000117 -0.000032 0.000000 7 H 0.009163 0.000387 -0.000028 0.000002 0.000000 0.000000 8 H -0.000018 0.000002 0.000000 0.000000 0.000000 0.000000 9 H 0.000003 -0.000001 0.000000 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000031 0.000966 -0.000046 -0.001451 0.034439 0.000302 12 C 0.346600 0.541065 -0.030072 -0.032475 0.000771 0.003205 13 H 0.602387 -0.042152 -0.010841 0.005492 0.000011 -0.000088 14 C -0.042152 5.193244 0.341405 0.353036 -0.084847 -0.085000 15 H -0.010841 0.341405 0.566148 -0.030609 0.003239 0.002377 16 C 0.005492 0.353036 -0.030609 4.322586 0.558185 0.273149 17 O 0.000011 -0.084847 0.003239 0.558185 8.069802 -0.087893 18 O -0.000088 -0.085000 0.002377 0.273149 -0.087893 8.252650 19 H 0.000006 0.010891 -0.000515 -0.009273 0.011803 0.218558 19 1 C 0.000005 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H -0.000018 12 C -0.000257 13 H 0.000006 14 C 0.010891 15 H -0.000515 16 C -0.009273 17 O 0.011803 18 O 0.218558 19 H 0.359921 Mulliken atomic charges: 1 1 C 0.160593 2 C -0.188447 3 C -0.136748 4 C -0.121312 5 C -0.131536 6 C -0.188917 7 H 0.133291 8 H 0.134217 9 H 0.137546 10 H 0.135417 11 H 0.204745 12 C -0.153964 13 H 0.141791 14 C -0.196529 15 H 0.155304 16 C 0.568445 17 O -0.485522 18 O -0.577251 19 H 0.408877 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160593 2 C 0.016298 3 C 0.000798 4 C 0.014104 5 C 0.002681 6 C -0.055626 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012173 13 H 0.000000 14 C -0.041225 15 H 0.000000 16 C 0.568445 17 O -0.485522 18 O -0.168374 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.146265 2 C -0.057313 3 C -0.060848 4 C 0.014175 5 C -0.049294 6 C 0.038240 7 H 0.021393 8 H 0.013819 9 H 0.016316 10 H 0.016105 11 H 0.128057 12 C 0.426557 13 H 0.002289 14 C -0.438033 15 H 0.024013 16 C 1.280788 17 O -0.722081 18 O -0.818086 19 H 0.310168 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.146265 2 C 0.070744 3 C -0.044532 4 C 0.030280 5 C -0.035475 6 C 0.059633 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.428846 13 H 0.000000 14 C -0.414020 15 H 0.000000 16 C 1.280788 17 O -0.722081 18 O -0.507918 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2134.7341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7616 Y= 1.0187 Z= 0.1649 Tot= 1.2826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4255 YY= -58.2185 ZZ= -65.9447 XY= -1.4658 XZ= -0.0529 YZ= 0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4374 YY= 0.6444 ZZ= -7.0818 XY= -1.4658 XZ= -0.0529 YZ= 0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.7368 YYY= 2.2693 ZZZ= 0.1938 XYY= 1.0982 XXY= -23.1663 XXZ= 0.9754 XZZ= 14.8946 YZZ= -3.3208 YYZ= 0.2625 XYZ= 0.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.4810 YYYY= -472.0055 ZZZZ= -63.8338 XXXY= -123.4912 XXXZ= -0.4761 YYYX= 3.7244 YYYZ= 0.0180 ZZZX= -0.0674 ZZZY= 0.0189 XXYY= -407.5541 XXZZ= -394.9926 YYZZ= -101.5668 XXYZ= -0.1059 YYXZ= -0.1510 ZZXY= -7.9046 N-N= 5.400560048722D+02 E-N=-2.240226201597D+03 KE= 4.935612154342D+02 Exact polarizability: 173.326 4.454 103.790 -0.003 -0.003 34.193 Approx polarizability: 267.355 7.850 180.917 -0.008 -0.011 52.349 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008227 0.000003566 0.000087602 2 6 -0.000002309 -0.000003211 -0.000170994 3 6 0.000000128 -0.000001148 -0.000212834 4 6 0.000000924 -0.000005047 -0.000164089 5 6 0.000003845 0.000003457 -0.000220838 6 6 -0.000006560 -0.000001723 -0.000220755 7 1 -0.000000018 0.000000765 0.000202487 8 1 -0.000001835 -0.000002187 0.000217230 9 1 0.000002196 -0.000001080 0.000210482 10 1 -0.000000385 -0.000001120 0.000206527 11 1 0.000004782 -0.000000173 0.000216174 12 6 -0.000014780 -0.000003043 -0.000085326 13 1 0.000001457 0.000001059 0.000163659 14 6 0.000011224 -0.000009191 -0.000358853 15 1 -0.000000935 0.000003088 0.000229611 16 6 -0.000016485 0.000016675 0.000697432 17 8 -0.000002845 -0.000009038 -0.000690048 18 8 0.000015968 0.000009859 -0.000752859 19 1 -0.000002599 -0.000001509 0.000645394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752859 RMS 0.000213232 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= 5.2070035090D-03 Isotropic polarizability= 103.78 Bohr**3. 1 2 3 1 0.173362D+03 2 0.445652D+01 0.103792D+03 3 -0.303209D-02 -0.622654D-03 0.341928D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.4834258200D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 40 D= 7.2045661488D-03 Max difference in off-diagonal hyperpolarizabilities= 1.3077759674D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.585974D+03 K= 2 block: 1 2 1 -0.178538D+01 2 0.614118D+02 0.290424D+02 K= 3 block: 1 2 3 1 -0.403904D-01 2 -0.314122D-01 0.644370D-02 3 0.222630D+00 0.112433D+01 -0.239351D-04 Full mass-weighted force constant matrix: Low frequencies --- 0.0007 0.0009 0.0013 2.8145 8.2772 9.1673 Low frequencies --- 39.0101 54.8309 161.6385 Diagonal vibrational polarizability: 24.6993529 3.2668428 31.2595810 Diagonal vibrational hyperpolarizability: -281.7682763 8.5799141 0.5509025 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 -- 38.9614 54.8302 161.6328 Red. masses -- 4.5713 8.3464 5.9092 Frc consts -- 0.0041 0.0148 0.0910 IR Inten -- 0.1785 1.6172 1.7818 Raman Activ -- 1.9014 1.1570 1.4238 Depolar (P) -- 0.7500 0.7500 0.4334 Depolar (U) -- 0.8571 0.8571 0.6047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.00 0.04 0.14 0.00 2 6 0.00 0.00 -0.21 0.00 0.00 0.19 0.17 0.14 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 0.24 0.25 0.00 0.00 4 6 0.00 0.00 0.13 0.00 0.00 0.08 0.18 -0.13 0.00 5 6 0.00 0.00 0.22 0.00 0.00 -0.13 0.04 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.16 -0.03 0.03 0.00 7 1 0.00 0.00 0.15 0.00 0.00 -0.29 -0.15 0.03 0.00 8 1 0.00 0.00 0.39 0.00 0.00 -0.27 -0.03 -0.22 0.00 9 1 0.00 0.00 -0.17 0.00 0.00 0.40 0.38 -0.01 0.00 10 1 0.00 0.00 0.23 0.00 0.00 0.11 0.23 -0.23 0.00 11 1 0.00 0.00 -0.37 0.00 0.00 0.27 0.21 0.22 0.00 12 6 0.00 0.00 -0.22 0.00 0.00 0.03 0.01 0.17 0.00 13 1 0.00 0.00 -0.31 0.00 0.00 0.08 0.04 0.18 0.00 14 6 0.00 0.00 -0.17 0.00 0.00 0.05 -0.01 0.07 0.00 15 1 0.00 0.00 -0.23 0.00 0.00 0.17 0.08 0.00 0.00 16 6 0.00 0.00 0.02 0.00 0.00 -0.09 -0.16 -0.02 0.00 17 8 0.00 0.00 -0.03 0.00 0.00 -0.52 -0.27 0.02 0.00 18 8 0.00 0.00 0.28 0.00 0.00 0.32 -0.13 -0.21 0.00 19 1 0.00 0.00 0.39 0.00 0.00 0.18 -0.26 -0.27 0.00 4 5 6 A A A Frequencies -- 172.0110 225.0755 337.4383 Red. masses -- 3.9190 6.8179 7.1440 Frc consts -- 0.0683 0.2035 0.4793 IR Inten -- 0.1592 1.0146 1.4859 Raman Activ -- 0.4303 2.5225 3.9309 Depolar (P) -- 0.7500 0.6512 0.2295 Depolar (U) -- 0.8571 0.7888 0.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 -0.12 0.21 0.00 0.11 -0.13 0.00 2 6 0.00 0.00 0.20 0.04 0.22 0.00 0.12 -0.13 0.00 3 6 0.00 0.00 -0.03 0.12 0.07 0.00 0.07 -0.01 0.00 4 6 0.00 0.00 -0.22 0.05 -0.04 0.00 0.14 0.12 0.00 5 6 0.00 0.00 -0.04 -0.11 -0.03 0.00 0.20 0.11 0.00 6 6 0.00 0.00 0.20 -0.18 0.12 0.00 0.23 -0.01 0.00 7 1 0.00 0.00 0.27 -0.28 0.13 0.00 0.37 -0.02 0.00 8 1 0.00 0.00 -0.12 -0.19 -0.15 0.00 0.24 0.17 0.00 9 1 0.00 0.00 -0.11 0.24 0.07 0.00 -0.07 0.00 0.00 10 1 0.00 0.00 -0.47 0.10 -0.15 0.00 0.11 0.20 0.00 11 1 0.00 0.00 0.26 0.12 0.32 0.00 0.09 -0.17 0.00 12 6 0.00 0.00 -0.03 -0.06 0.06 0.00 -0.06 -0.01 0.00 13 1 0.00 0.00 -0.15 0.14 0.10 0.00 -0.11 -0.03 0.00 14 6 0.00 0.00 -0.27 -0.10 -0.20 0.00 -0.14 -0.06 0.00 15 1 0.00 0.00 -0.52 -0.02 -0.27 0.00 -0.06 -0.13 0.00 16 6 0.00 0.00 -0.08 0.01 -0.18 0.00 -0.24 -0.07 0.00 17 8 0.00 0.00 0.00 0.28 -0.29 0.00 -0.04 -0.15 0.00 18 8 0.00 0.00 0.07 -0.04 0.11 0.00 -0.32 0.26 0.00 19 1 0.00 0.00 0.23 0.16 0.20 0.00 -0.02 0.41 0.00 7 8 9 A A A Frequencies -- 362.3864 419.3686 493.8105 Red. masses -- 3.2864 3.0324 2.3952 Frc consts -- 0.2543 0.3142 0.3441 IR Inten -- 2.2747 0.0234 19.6378 Raman Activ -- 3.6055 0.4319 0.6034 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 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.23 2 6 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.09 4 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.15 5 6 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.13 6 6 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 0.01 7 1 0.00 0.00 -0.10 0.00 0.00 0.52 0.00 0.00 -0.16 8 1 0.00 0.00 -0.23 0.00 0.00 -0.36 0.00 0.00 -0.36 9 1 0.00 0.00 0.01 0.00 0.00 0.48 0.00 0.00 -0.30 10 1 0.00 0.00 0.32 0.00 0.00 -0.12 0.00 0.00 0.26 11 1 0.00 0.00 -0.27 0.00 0.00 -0.39 0.00 0.00 -0.26 12 6 0.00 0.00 0.27 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 0.64 0.00 0.00 -0.05 0.00 0.00 -0.51 14 6 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.00 0.05 15 1 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.33 16 6 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.12 17 8 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.04 18 8 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 19 1 0.00 0.00 0.35 0.00 0.00 -0.05 0.00 0.00 -0.36 10 11 12 A A A Frequencies -- 537.5235 576.1936 626.2330 Red. masses -- 5.6770 5.4138 1.3045 Frc consts -- 0.9664 1.0590 0.3014 IR Inten -- 26.6900 28.3206 70.9577 Raman Activ -- 1.8061 2.4190 13.4533 Depolar (P) -- 0.7161 0.6444 0.7500 Depolar (U) -- 0.8346 0.7838 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.09 0.00 0.07 -0.05 0.00 0.00 0.00 0.03 2 6 0.11 -0.08 0.00 0.06 -0.08 0.00 0.00 0.00 0.03 3 6 0.15 -0.04 0.00 -0.04 0.06 0.00 0.00 0.00 -0.03 4 6 0.24 0.13 0.00 -0.07 0.04 0.00 0.00 0.00 0.04 5 6 -0.01 0.15 0.00 -0.03 0.01 0.00 0.00 0.00 -0.03 6 6 -0.05 0.13 0.00 0.04 -0.14 0.00 0.00 0.00 0.03 7 1 0.14 0.12 0.00 0.08 -0.14 0.00 0.00 0.00 -0.02 8 1 -0.10 0.00 0.00 0.05 0.12 0.00 0.00 0.00 -0.12 9 1 -0.03 -0.03 0.00 -0.10 0.06 0.00 0.00 0.00 -0.12 10 1 0.25 0.10 0.00 -0.06 0.01 0.00 0.00 0.00 0.04 11 1 0.23 0.11 0.00 0.01 -0.18 0.00 0.00 0.00 -0.02 12 6 -0.25 -0.21 0.00 -0.10 0.27 0.00 0.00 0.00 -0.07 13 1 -0.26 -0.21 0.00 -0.25 0.24 0.00 0.00 0.00 -0.07 14 6 -0.21 -0.06 0.00 -0.10 0.22 0.00 0.00 0.00 0.08 15 1 -0.42 0.10 0.00 -0.01 0.16 0.00 0.00 0.00 0.22 16 6 0.05 0.10 0.00 -0.07 0.07 0.00 0.00 0.00 -0.06 17 8 0.05 0.10 0.00 0.30 -0.08 0.00 0.00 0.00 0.00 18 8 0.10 -0.13 0.00 -0.08 -0.20 0.00 0.00 0.00 -0.06 19 1 -0.19 -0.27 0.00 -0.50 -0.41 0.00 0.00 0.00 0.94 13 14 15 A A A Frequencies -- 637.5354 700.8007 728.2712 Red. masses -- 6.3192 2.2962 1.3673 Frc consts -- 1.5133 0.6644 0.4273 IR Inten -- 4.2379 0.9114 69.5700 Raman Activ -- 9.4428 2.4088 4.1826 Depolar (P) -- 0.7006 0.7500 0.7500 Depolar (U) -- 0.8239 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 0.00 0.00 0.00 0.12 0.00 0.00 0.02 2 6 0.29 -0.05 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 3 6 0.12 0.34 0.00 0.00 0.00 0.16 0.00 0.00 0.03 4 6 -0.07 0.11 0.00 0.00 0.00 -0.11 0.00 0.00 0.04 5 6 -0.33 0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.04 6 6 -0.11 -0.28 0.00 0.00 0.00 -0.11 0.00 0.00 0.03 7 1 0.02 -0.29 0.00 0.00 0.00 -0.47 0.00 0.00 -0.34 8 1 -0.24 0.22 0.00 0.00 0.00 -0.04 0.00 0.00 -0.39 9 1 -0.01 0.34 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 10 1 0.13 -0.27 0.00 0.00 0.00 -0.51 0.00 0.00 -0.38 11 1 0.20 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.23 12 6 0.03 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 -0.08 13 1 0.02 -0.05 0.00 0.00 0.00 -0.18 0.00 0.00 0.24 14 6 0.03 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 1 0.03 -0.06 0.00 0.00 0.00 -0.31 0.00 0.00 0.46 16 6 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 -0.12 17 8 -0.10 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.05 18 8 0.03 0.05 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 19 1 0.18 0.12 0.00 0.00 0.00 0.33 0.00 0.00 -0.31 16 17 18 A A A Frequencies -- 759.3030 785.0368 796.9083 Red. masses -- 6.3272 4.9549 2.8429 Frc consts -- 2.1493 1.7992 1.0637 IR Inten -- 5.7582 13.3763 0.2280 Raman Activ -- 1.6046 11.2954 0.4563 Depolar (P) -- 0.7492 0.0974 0.7500 Depolar (U) -- 0.8566 0.1776 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.05 0.03 0.00 0.00 0.00 0.21 2 6 0.01 -0.08 0.00 -0.02 0.21 0.00 0.00 0.00 -0.08 3 6 0.03 -0.11 0.00 0.01 0.22 0.00 0.00 0.00 0.01 4 6 0.11 0.04 0.00 -0.14 -0.09 0.00 0.00 0.00 -0.12 5 6 -0.19 0.09 0.00 0.13 -0.11 0.00 0.00 0.00 0.00 6 6 -0.15 0.13 0.00 0.10 -0.06 0.00 0.00 0.00 -0.09 7 1 -0.08 0.13 0.00 -0.01 -0.06 0.00 0.00 0.00 0.07 8 1 -0.33 -0.12 0.00 0.24 0.06 0.00 0.00 0.00 0.54 9 1 -0.12 -0.11 0.00 0.31 0.21 0.00 0.00 0.00 0.46 10 1 0.15 -0.04 0.00 -0.11 -0.13 0.00 0.00 0.00 0.48 11 1 0.09 0.03 0.00 -0.05 0.18 0.00 0.00 0.00 -0.03 12 6 0.23 -0.22 0.00 0.01 -0.31 0.00 0.00 0.00 -0.08 13 1 0.15 -0.23 0.00 0.06 -0.30 0.00 0.00 0.00 -0.17 14 6 0.31 0.18 0.00 -0.04 -0.10 0.00 0.00 0.00 0.11 15 1 0.33 0.16 0.00 -0.22 0.03 0.00 0.00 0.00 0.15 16 6 -0.08 0.08 0.00 -0.03 0.14 0.00 0.00 0.00 -0.25 17 8 0.13 -0.02 0.00 0.11 0.11 0.00 0.00 0.00 0.07 18 8 -0.26 -0.02 0.00 -0.15 -0.05 0.00 0.00 0.00 0.07 19 1 -0.36 -0.07 0.00 -0.46 -0.20 0.00 0.00 0.00 -0.21 19 20 21 A A A Frequencies -- 843.2112 867.0789 938.6538 Red. masses -- 1.8986 1.2530 3.8672 Frc consts -- 0.7953 0.5550 2.0075 IR Inten -- 57.4218 0.1817 5.4270 Raman Activ -- 1.5012 5.7959 3.1117 Depolar (P) -- 0.7500 0.7500 0.4320 Depolar (U) -- 0.8571 0.8571 0.6033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 0.01 -0.07 -0.06 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.04 0.09 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.08 0.02 0.12 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.02 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.08 -0.04 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.01 0.00 0.00 7 1 0.00 0.00 0.15 0.00 0.00 0.52 0.02 -0.01 0.00 8 1 0.00 0.00 -0.17 0.00 0.00 0.46 0.10 -0.02 0.00 9 1 0.00 0.00 -0.22 0.00 0.00 -0.56 0.16 0.12 0.00 10 1 0.00 0.00 -0.28 0.00 0.00 -0.11 0.03 -0.05 0.00 11 1 0.00 0.00 0.03 0.00 0.00 -0.40 -0.04 0.11 0.00 12 6 0.00 0.00 0.09 0.00 0.00 0.00 -0.09 -0.15 0.00 13 1 0.00 0.00 -0.42 0.00 0.00 0.00 -0.46 -0.21 0.00 14 6 0.00 0.00 0.14 0.00 0.00 -0.02 0.05 0.35 0.00 15 1 0.00 0.00 -0.75 0.00 0.00 0.11 -0.10 0.47 0.00 16 6 0.00 0.00 -0.18 0.00 0.00 0.01 -0.01 -0.11 0.00 17 8 0.00 0.00 0.04 0.00 0.00 0.00 -0.05 -0.17 0.00 18 8 0.00 0.00 0.04 0.00 0.00 0.00 0.07 0.01 0.00 19 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.41 0.17 0.00 22 23 24 A A A Frequencies -- 947.7252 982.7659 1016.9507 Red. masses -- 1.3819 1.3275 1.2741 Frc consts -- 0.7313 0.7554 0.7764 IR Inten -- 4.7139 0.6940 0.7352 Raman Activ -- 1.1742 0.0493 0.1152 Depolar (P) -- 0.7500 0.7500 0.7349 Depolar (U) -- 0.8571 0.8571 0.8472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 2 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.10 3 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.10 4 6 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.05 5 6 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.03 6 6 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 0.00 7 1 0.00 0.00 0.62 0.00 0.00 -0.34 0.00 0.00 -0.07 8 1 0.00 0.00 -0.28 0.00 0.00 0.61 0.00 0.00 0.19 9 1 0.00 0.00 0.32 0.00 0.00 -0.02 0.00 0.00 0.58 10 1 0.00 0.00 -0.51 0.00 0.00 -0.52 0.00 0.00 -0.30 11 1 0.00 0.00 0.31 0.00 0.00 0.44 0.00 0.00 -0.66 12 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 13 1 0.00 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 0.20 14 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 15 1 0.00 0.00 0.20 0.00 0.00 -0.05 0.00 0.00 -0.17 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1017.8275 1027.6308 1062.7865 Red. masses -- 6.1811 1.2745 2.2889 Frc consts -- 3.7728 0.7930 1.5232 IR Inten -- 0.2825 0.7111 3.5170 Raman Activ -- 46.1951 4.6680 21.0568 Depolar (P) -- 0.1488 0.7500 0.1336 Depolar (U) -- 0.2590 0.8571 0.2357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 2 6 0.32 -0.24 0.00 0.00 0.00 -0.02 -0.03 -0.08 0.00 3 6 -0.01 0.08 0.00 0.00 0.00 0.02 -0.07 0.18 0.00 4 6 -0.33 -0.17 0.00 0.00 0.00 -0.01 0.14 0.07 0.00 5 6 0.07 -0.06 0.00 0.00 0.00 0.02 0.11 -0.16 0.00 6 6 -0.01 0.40 0.00 0.00 0.00 -0.03 -0.07 0.02 0.00 7 1 -0.11 0.41 0.00 0.00 0.00 0.17 -0.39 0.03 0.00 8 1 0.03 -0.09 0.00 0.00 0.00 -0.12 -0.11 -0.52 0.00 9 1 -0.07 0.07 -0.01 0.00 0.00 -0.13 -0.48 0.21 0.00 10 1 -0.34 -0.16 0.00 0.00 0.00 0.09 0.16 0.08 0.00 11 1 0.31 -0.29 0.01 0.00 0.00 0.14 -0.18 -0.32 0.00 12 6 -0.02 -0.01 0.00 0.00 0.00 -0.13 0.01 0.02 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.79 0.03 0.03 0.00 14 6 0.00 0.02 0.00 0.00 0.00 0.07 0.01 -0.02 0.00 15 1 -0.01 0.03 0.00 0.00 0.00 -0.52 0.06 -0.06 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 17 8 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.04 0.02 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 1120.8592 1165.9239 1195.4077 Red. masses -- 1.6955 2.9916 1.1177 Frc consts -- 1.2550 2.3960 0.9411 IR Inten -- 34.1982 637.6455 0.1524 Raman Activ -- 2.2840 47.7990 11.1895 Depolar (P) -- 0.1503 0.2858 0.6399 Depolar (U) -- 0.2614 0.4446 0.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.02 0.00 0.04 0.00 0.00 2 6 0.11 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.06 0.00 0.00 0.03 0.00 0.03 -0.01 0.00 4 6 -0.04 0.08 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 5 6 0.09 -0.04 0.00 -0.01 0.00 0.00 -0.04 -0.04 0.00 6 6 -0.07 -0.10 0.00 0.04 0.02 0.00 0.01 0.00 0.00 7 1 -0.39 -0.09 0.00 0.24 0.01 0.00 0.16 0.00 0.00 8 1 0.25 0.19 0.00 -0.04 -0.04 0.00 -0.33 -0.48 0.00 9 1 -0.22 -0.06 0.00 0.00 0.03 0.00 0.42 -0.03 0.00 10 1 -0.28 0.54 0.00 0.10 -0.20 0.00 -0.30 0.58 0.00 11 1 0.34 0.34 0.00 -0.03 -0.02 0.00 -0.08 -0.13 0.00 12 6 0.00 -0.01 0.00 -0.03 0.06 0.00 0.00 -0.01 0.00 13 1 0.04 0.00 0.00 -0.02 0.07 0.00 -0.01 -0.01 0.00 14 6 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.03 0.00 -0.25 0.20 0.00 -0.07 0.05 0.00 16 6 0.04 -0.01 0.00 0.27 -0.08 0.00 0.01 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.09 0.00 0.00 0.00 0.00 18 8 -0.04 -0.01 0.00 -0.22 -0.09 0.00 -0.01 0.00 0.00 19 1 0.10 0.06 0.00 0.70 0.37 0.00 0.03 0.01 0.00 31 32 33 A A A Frequencies -- 1210.1572 1229.2327 1307.5932 Red. masses -- 2.3374 1.1617 1.5330 Frc consts -- 2.0168 1.0342 1.5443 IR Inten -- 0.9355 1.3450 1.3990 Raman Activ -- 68.5760 10.2926 24.3517 Depolar (P) -- 0.2573 0.2706 0.5391 Depolar (U) -- 0.4093 0.4259 0.7005 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.11 0.00 0.01 -0.01 0.00 -0.09 0.12 0.00 2 6 0.04 0.03 0.00 -0.04 -0.05 0.00 -0.02 -0.08 0.00 3 6 -0.06 -0.08 0.00 0.05 0.01 0.00 0.06 0.00 0.00 4 6 0.03 0.00 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 5 6 -0.06 0.03 0.00 0.03 0.03 0.00 -0.02 -0.06 0.00 6 6 -0.02 0.02 0.00 -0.06 0.01 0.00 0.04 -0.03 0.00 7 1 -0.54 0.06 0.00 -0.51 0.03 0.00 0.23 -0.04 0.00 8 1 -0.11 -0.03 0.00 0.24 0.35 0.00 0.12 0.16 0.00 9 1 -0.37 -0.08 0.00 0.55 -0.01 0.00 -0.07 0.00 0.00 10 1 0.05 -0.05 0.00 -0.01 0.05 0.00 0.02 -0.03 0.00 11 1 -0.05 -0.13 0.00 -0.27 -0.40 0.00 -0.12 -0.24 0.00 12 6 0.00 -0.08 0.00 0.00 0.01 0.00 0.04 -0.01 0.00 13 1 -0.10 -0.11 0.00 -0.05 0.00 0.00 0.56 0.09 0.00 14 6 -0.08 0.03 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 15 1 -0.51 0.34 0.00 0.03 -0.02 0.00 -0.48 0.39 0.00 16 6 0.02 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 17 8 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 18 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.03 0.00 19 1 0.10 0.04 0.00 0.03 0.02 0.00 -0.25 -0.11 0.00 34 35 36 A A A Frequencies -- 1341.2207 1377.3807 1394.2125 Red. masses -- 1.8787 2.3826 1.3701 Frc consts -- 1.9911 2.6633 1.5692 IR Inten -- 28.2705 0.7846 9.9118 Raman Activ -- 6.0144 30.2641 56.1132 Depolar (P) -- 0.6000 0.3809 0.3223 Depolar (U) -- 0.7500 0.5517 0.4875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.00 -0.01 0.07 0.00 0.00 -0.11 0.00 2 6 -0.01 -0.03 0.00 -0.10 -0.12 0.00 -0.02 -0.02 0.00 3 6 0.04 -0.01 0.00 0.11 -0.01 0.00 -0.07 0.02 0.00 4 6 -0.01 0.03 0.00 -0.09 0.16 0.00 0.00 0.02 0.00 5 6 -0.03 -0.04 0.00 -0.07 -0.08 0.00 0.04 0.05 0.00 6 6 0.04 -0.01 0.00 0.19 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.02 0.00 -0.52 0.04 0.00 -0.30 0.01 0.00 8 1 0.05 0.08 0.00 -0.12 -0.15 0.00 -0.12 -0.21 0.00 9 1 -0.12 -0.01 0.00 0.08 -0.01 0.00 0.37 0.00 0.00 10 1 0.00 0.00 0.00 0.16 -0.33 0.00 0.11 -0.19 0.00 11 1 -0.08 -0.15 0.00 0.25 0.42 0.00 0.25 0.39 0.00 12 6 0.00 -0.06 0.00 -0.03 -0.01 0.00 0.06 0.03 0.00 13 1 0.27 -0.01 0.00 -0.35 -0.07 0.00 0.49 0.11 0.00 14 6 -0.04 0.02 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 15 1 0.20 -0.17 0.00 0.17 -0.12 0.00 -0.31 0.21 0.00 16 6 -0.19 0.04 0.00 0.04 -0.01 0.00 -0.06 0.02 0.00 17 8 0.06 0.05 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 18 8 0.03 -0.08 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 19 1 0.79 0.32 0.00 -0.11 -0.04 0.00 0.16 0.06 0.00 37 38 39 A A A Frequencies -- 1484.1479 1510.3689 1545.2633 Red. masses -- 1.9088 1.7724 2.1422 Frc consts -- 2.4772 2.3823 3.0138 IR Inten -- 17.2435 34.2028 10.6348 Raman Activ -- 20.4091 7.5958 28.8143 Depolar (P) -- 0.5440 0.2633 0.3483 Depolar (U) -- 0.7046 0.4168 0.5167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.06 -0.10 0.00 -0.12 -0.08 0.00 2 6 0.08 0.01 0.00 -0.06 0.01 0.00 0.01 0.11 0.00 3 6 -0.09 -0.05 0.00 0.07 0.04 0.00 0.14 -0.03 0.00 4 6 -0.03 0.05 0.00 0.04 -0.07 0.00 -0.08 -0.06 0.00 5 6 0.08 0.08 0.00 -0.08 -0.03 0.00 0.04 0.14 0.00 6 6 0.00 -0.07 0.00 0.05 0.05 0.00 0.11 -0.04 0.00 7 1 -0.04 -0.08 0.00 -0.21 0.07 0.00 -0.48 -0.03 0.00 8 1 -0.19 -0.35 0.00 0.06 0.21 0.00 -0.28 -0.33 0.00 9 1 0.23 -0.08 0.00 -0.23 0.06 0.00 -0.47 -0.02 0.00 10 1 0.17 -0.35 0.00 -0.16 0.32 0.00 -0.13 -0.01 0.00 11 1 -0.07 -0.24 0.00 0.02 0.16 0.00 -0.31 -0.35 0.00 12 6 -0.10 -0.07 0.00 -0.05 -0.03 0.00 0.03 0.03 0.00 13 1 0.43 0.03 0.00 0.65 0.10 0.00 0.02 0.03 0.00 14 6 -0.03 0.08 0.00 -0.09 0.09 0.00 0.03 -0.02 0.00 15 1 0.45 -0.27 0.00 0.35 -0.24 0.00 -0.12 0.09 0.00 16 6 0.08 -0.02 0.00 0.08 -0.02 0.00 -0.03 -0.01 0.00 17 8 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 18 8 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.12 -0.05 0.00 -0.10 -0.04 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1627.6105 1657.2861 1684.2377 Red. masses -- 5.0929 5.3325 6.3405 Frc consts -- 7.9490 8.6294 10.5969 IR Inten -- 26.1703 39.7951 196.5358 Raman Activ -- 111.8954 546.7277 383.3050 Depolar (P) -- 0.3518 0.3600 0.2513 Depolar (U) -- 0.5204 0.5294 0.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.23 0.00 0.20 0.04 0.00 -0.07 0.10 0.00 2 6 0.04 0.21 0.00 -0.21 -0.15 0.00 -0.05 -0.12 0.00 3 6 0.11 -0.16 0.00 0.29 0.03 0.00 0.05 0.05 0.00 4 6 -0.16 0.32 0.00 -0.14 -0.01 0.00 -0.01 -0.08 0.00 5 6 0.04 -0.20 0.00 0.21 0.15 0.00 0.08 0.12 0.00 6 6 -0.15 0.10 0.00 -0.29 -0.05 0.00 -0.08 -0.07 0.00 7 1 0.27 0.08 0.00 0.40 -0.08 0.00 0.09 -0.08 0.00 8 1 0.23 0.05 0.00 -0.07 -0.31 0.00 -0.09 -0.15 0.00 9 1 -0.12 -0.17 0.00 -0.36 0.07 0.00 -0.03 0.06 0.00 10 1 0.26 -0.48 0.00 -0.10 -0.14 0.00 -0.08 0.03 0.00 11 1 -0.27 -0.24 0.00 0.10 0.36 0.00 0.11 0.13 0.00 12 6 0.11 0.01 0.00 -0.13 0.00 0.00 0.45 -0.05 0.00 13 1 0.09 0.00 0.00 0.18 0.06 0.00 -0.46 -0.25 0.00 14 6 -0.12 0.04 0.00 0.09 -0.03 0.00 -0.41 0.14 0.00 15 1 0.03 -0.08 0.00 0.00 0.05 0.00 0.17 -0.34 0.00 16 6 0.02 -0.04 0.00 0.00 0.04 0.00 0.07 -0.10 0.00 17 8 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 -0.04 -0.02 0.00 0.04 0.02 0.00 -0.09 -0.05 0.00 43 44 45 A A A Frequencies -- 1801.9837 3141.4701 3178.1662 Red. masses -- 8.5265 1.0858 1.0865 Frc consts -- 16.3126 6.3137 6.4660 IR Inten -- 164.8371 10.4742 7.1314 Raman Activ -- 33.0457 33.7867 36.7926 Depolar (P) -- 0.2634 0.3941 0.6349 Depolar (U) -- 0.4169 0.5654 0.7767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 7 1 -0.01 0.00 0.00 -0.01 -0.10 0.00 0.03 0.82 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.39 -0.25 0.00 9 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.16 0.00 10 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.23 -0.12 0.00 11 1 -0.07 -0.14 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.09 0.01 0.00 0.02 -0.08 0.00 0.00 -0.01 0.00 13 1 -0.15 -0.04 0.00 -0.19 0.96 0.00 -0.01 0.09 0.00 14 6 -0.07 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.16 -0.23 0.00 -0.10 -0.14 0.00 -0.02 -0.03 0.00 16 6 0.19 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.13 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.45 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3187.4521 3198.8687 3201.8779 Red. masses -- 1.0877 1.0925 1.0897 Frc consts -- 6.5113 6.5867 6.5822 IR Inten -- 2.3103 30.4132 8.0705 Raman Activ -- 113.4708 89.7393 113.2037 Depolar (P) -- 0.6954 0.7491 0.2537 Depolar (U) -- 0.8204 0.8565 0.4048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 4 6 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 7 1 0.02 0.41 0.00 0.01 0.29 0.00 0.00 0.03 0.00 8 1 -0.15 0.09 0.00 -0.52 0.34 0.00 -0.01 0.00 0.00 9 1 -0.03 -0.59 0.00 0.03 0.67 0.00 0.00 0.03 0.00 10 1 0.59 0.31 0.00 0.22 0.11 0.00 0.02 0.01 0.00 11 1 -0.04 0.03 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.01 0.04 0.00 0.00 0.01 0.00 -0.03 0.17 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 0.00 15 1 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.59 0.78 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3210.3101 3260.5366 3700.3705 Red. masses -- 1.0974 1.0925 1.0641 Frc consts -- 6.6635 6.8428 8.5843 IR Inten -- 26.3633 30.6431 78.3147 Raman Activ -- 283.1595 44.3921 164.8875 Depolar (P) -- 0.1145 0.1671 0.3060 Depolar (U) -- 0.2054 0.2863 0.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.50 -0.33 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.40 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 10 1 0.58 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.02 0.00 0.83 -0.54 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.89 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 148.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 582.967303085.661683668.62884 X 0.99999 0.00381 0.00000 Y -0.00381 0.99999 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14857 0.02807 0.02361 Rotational constants (GHZ): 3.09578 0.58488 0.49194 Zero-point vibrational energy 393869.8 (Joules/Mol) 94.13714 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.06 78.89 232.55 247.49 323.83 (Kelvin) 485.50 521.39 603.38 710.48 773.38 829.01 901.01 917.27 1008.29 1047.82 1092.47 1129.49 1146.57 1213.19 1247.53 1350.51 1363.56 1413.98 1463.16 1464.42 1478.53 1529.11 1612.66 1677.50 1719.92 1741.14 1768.59 1881.33 1929.72 1981.74 2005.96 2135.36 2173.08 2223.29 2341.77 2384.46 2423.24 2592.65 4519.87 4572.67 4586.03 4602.45 4606.78 4618.91 4691.18 5324.00 Zero-point correction= 0.150017 (Hartree/Particle) Thermal correction to Energy= 0.159192 Thermal correction to Enthalpy= 0.160136 Thermal correction to Gibbs Free Energy= 0.114359 Sum of electronic and zero-point Energies= -498.067531 Sum of electronic and thermal Energies= -498.058357 Sum of electronic and thermal Enthalpies= -498.057413 Sum of electronic and thermal Free Energies= -498.103190 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.894 34.906 96.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.888 Rotational 0.889 2.981 30.269 Vibrational 98.117 28.944 25.189 Vibration 1 0.594 1.981 5.311 Vibration 2 0.596 1.976 4.635 Vibration 3 0.622 1.889 2.531 Vibration 4 0.626 1.877 2.413 Vibration 5 0.650 1.803 1.918 Vibration 6 0.718 1.601 1.224 Vibration 7 0.736 1.550 1.112 Vibration 8 0.782 1.428 0.894 Vibration 9 0.849 1.264 0.674 Vibration 10 0.893 1.167 0.571 Vibration 11 0.933 1.083 0.492 Q Log10(Q) Ln(Q) Total Bot 0.250431D-52 -52.601311 -121.118995 Total V=0 0.252123D+17 16.401613 37.766110 Vib (Bot) 0.384606D-66 -66.414984 -152.926152 Vib (Bot) 1 0.531090D+01 0.725168 1.669761 Vib (Bot) 2 0.376839D+01 0.576156 1.326649 Vib (Bot) 3 0.125014D+01 0.096959 0.223256 Vib (Bot) 4 0.117082D+01 0.068488 0.157700 Vib (Bot) 5 0.876945D+00 -0.057028 -0.131311 Vib (Bot) 6 0.551167D+00 -0.258717 -0.595717 Vib (Bot) 7 0.504982D+00 -0.296724 -0.683232 Vib (Bot) 8 0.418901D+00 -0.377888 -0.870120 Vib (Bot) 9 0.334650D+00 -0.475409 -1.094670 Vib (Bot) 10 0.295440D+00 -0.529531 -1.219291 Vib (Bot) 11 0.265471D+00 -0.575983 -1.326250 Vib (V=0) 0.387204D+03 2.587940 5.958953 Vib (V=0) 1 0.583438D+01 0.765995 1.763768 Vib (V=0) 2 0.430142D+01 0.633612 1.458945 Vib (V=0) 3 0.184642D+01 0.266331 0.613249 Vib (V=0) 4 0.177311D+01 0.248736 0.572735 Vib (V=0) 5 0.150947D+01 0.178825 0.411759 Vib (V=0) 6 0.124417D+01 0.094879 0.218467 Vib (V=0) 7 0.121064D+01 0.083015 0.191148 Vib (V=0) 8 0.115229D+01 0.061561 0.141749 Vib (V=0) 9 0.110166D+01 0.042046 0.096815 Vib (V=0) 10 0.108076D+01 0.033730 0.077666 Vib (V=0) 11 0.106610D+01 0.027800 0.064012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.708074D+08 7.850078 18.075474 Rotational 0.919591D+06 5.963595 13.731684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003927 -0.000008761 0.000000089 2 6 0.000001048 0.000005554 0.000007326 3 6 0.000000933 -0.000000246 0.000000176 4 6 0.000005022 -0.000001645 0.000000388 5 6 -0.000004081 -0.000002990 0.000002844 6 6 0.000003055 0.000005616 -0.000003149 7 1 -0.000000202 0.000000273 0.000000480 8 1 0.000002910 0.000000673 -0.000001178 9 1 0.000000128 -0.000001924 0.000001165 10 1 0.000000691 -0.000000080 0.000000518 11 1 0.000000555 -0.000005675 -0.000003058 12 6 0.000004785 0.000012759 -0.000005855 13 1 -0.000000803 -0.000000908 0.000001603 14 6 0.000008550 -0.000009873 0.000006023 15 1 -0.000002222 0.000000622 -0.000002143 16 6 -0.000014643 0.000018189 -0.000008190 17 8 0.000007899 0.000001317 -0.000001555 18 8 -0.000011487 -0.000015074 0.000005609 19 1 0.000001788 0.000002172 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018189 RMS 0.000005726 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) -0.000009( 20) 0.000000( 39) 2 C 0.000001( 2) 0.000006( 21) 0.000007( 40) 3 C 0.000001( 3) 0.000000( 22) 0.000000( 41) 4 C 0.000005( 4) -0.000002( 23) 0.000000( 42) 5 C -0.000004( 5) -0.000003( 24) 0.000003( 43) 6 C 0.000003( 6) 0.000006( 25) -0.000003( 44) 7 H 0.000000( 7) 0.000000( 26) 0.000000( 45) 8 H 0.000003( 8) 0.000001( 27) -0.000001( 46) 9 H 0.000000( 9) -0.000002( 28) 0.000001( 47) 10 H 0.000001( 10) 0.000000( 29) 0.000001( 48) 11 H 0.000001( 11) -0.000006( 30) -0.000003( 49) 12 C 0.000005( 12) 0.000013( 31) -0.000006( 50) 13 H -0.000001( 13) -0.000001( 32) 0.000002( 51) 14 C 0.000009( 14) -0.000010( 33) 0.000006( 52) 15 H -0.000002( 15) 0.000001( 34) -0.000002( 53) 16 C -0.000015( 16) 0.000018( 35) -0.000008( 54) 17 O 0.000008( 17) 0.000001( 36) -0.000002( 55) 18 O -0.000011( 18) -0.000015( 37) 0.000006( 56) 19 H 0.000002( 19) 0.000002( 38) -0.000001( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000018189 RMS 0.000005726 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 --- 0.00026 0.00126 0.00435 0.00554 0.01337 Eigenvalues --- 0.01358 0.01550 0.02083 0.02916 0.03145 Eigenvalues --- 0.03176 0.04624 0.05327 0.05563 0.05711 Eigenvalues --- 0.06208 0.06505 0.07049 0.07521 0.08681 Eigenvalues --- 0.09359 0.10022 0.10626 0.13227 0.16179 Eigenvalues --- 0.16183 0.18571 0.19141 0.22372 0.23881 Eigenvalues --- 0.26350 0.28391 0.30307 0.37511 0.41700 Eigenvalues --- 0.48948 0.58631 0.68173 0.70480 0.77658 Eigenvalues --- 0.82411 0.87052 0.94776 0.99957 1.02238 Eigenvalues --- 1.08684 1.12820 1.26058 1.28270 1.32864 Eigenvalues --- 1.60861 Angle between quadratic step and forces= 85.46 degrees. Linear search not attempted -- first point. TrRot= 0.000006 -0.000010 -0.000032 -0.000004 0.000020 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.87998 0.00000 0.00000 0.00003 0.00003 -0.87994 Y1 1.28788 -0.00001 0.00000 -0.00012 -0.00013 1.28775 Z1 -0.75912 0.00000 0.00000 -0.00028 -0.00029 -0.75941 X2 1.72022 0.00000 0.00000 0.00003 0.00005 1.72027 Y2 1.46626 0.00001 0.00000 -0.00015 -0.00017 1.46609 Z2 -0.20260 0.00001 0.00000 -0.00027 -0.00033 -0.20293 X3 3.05893 0.00000 0.00000 -0.00002 0.00000 3.05893 Y3 3.65094 0.00000 0.00000 -0.00003 -0.00006 3.65088 Z3 -0.80298 0.00000 0.00000 0.00008 -0.00002 -0.80299 X4 1.86008 0.00001 0.00000 -0.00007 -0.00006 1.86002 Y4 5.69782 0.00000 0.00000 0.00011 0.00009 5.69791 Z4 -1.96182 0.00000 0.00000 0.00039 0.00032 -1.96150 X5 -0.71351 0.00000 0.00000 -0.00008 -0.00008 -0.71359 Y5 5.55377 0.00000 0.00000 0.00013 0.00013 5.55390 Z5 -2.52639 0.00000 0.00000 0.00035 0.00033 -2.52605 X6 -2.05895 0.00000 0.00000 -0.00002 -0.00003 -2.05898 Y6 3.37589 0.00001 0.00000 0.00002 0.00003 3.37591 Z6 -1.93053 0.00000 0.00000 0.00001 0.00002 -1.93051 X7 -4.06326 0.00000 0.00000 -0.00003 -0.00004 -4.06330 Y7 3.27313 0.00000 0.00000 0.00004 0.00006 3.27319 Z7 -2.37426 0.00000 0.00000 0.00003 0.00008 -2.37418 X8 -1.66783 0.00000 0.00000 -0.00006 -0.00007 -1.66790 Y8 7.13282 0.00000 0.00000 0.00024 0.00024 7.13306 Z8 -3.42745 0.00000 0.00000 0.00052 0.00053 -3.42693 X9 5.06161 0.00000 0.00000 -0.00002 0.00001 5.06163 Y9 3.75447 0.00000 0.00000 -0.00008 -0.00013 3.75434 Z9 -0.35997 0.00000 0.00000 0.00007 -0.00006 -0.36003 X10 2.92371 0.00000 0.00000 -0.00013 -0.00011 2.92360 Y10 7.39352 0.00000 0.00000 0.00022 0.00018 7.39370 Z10 -2.42185 0.00000 0.00000 0.00064 0.00055 -2.42130 X11 2.65914 0.00000 0.00000 0.00010 0.00012 2.65926 Y11 -0.11251 -0.00001 0.00000 -0.00038 -0.00041 -0.11292 Z11 0.69497 0.00000 0.00000 -0.00073 -0.00082 0.69415 X12 -2.50585 0.00000 0.00000 0.00010 0.00009 -2.50576 Y12 -0.88907 0.00001 0.00000 -0.00018 -0.00017 -0.88924 Z12 -0.23200 -0.00001 0.00000 -0.00047 -0.00045 -0.23245 X13 -4.44211 0.00000 0.00000 0.00010 0.00009 -4.44202 Y13 -0.54535 0.00000 0.00000 -0.00026 -0.00023 -0.54558 Z13 -0.84818 0.00000 0.00000 -0.00053 -0.00047 -0.84865 X14 -2.21082 0.00001 0.00000 0.00009 0.00008 -2.21074 Y14 -3.20593 -0.00001 0.00000 -0.00013 -0.00012 -3.20605 Z14 0.82094 0.00001 0.00000 -0.00032 -0.00031 0.82063 X15 -3.88874 0.00000 0.00000 0.00006 0.00005 -3.88868 Y15 -4.38340 0.00000 0.00000 -0.00010 -0.00008 -4.38348 Z15 0.91174 0.00000 0.00000 -0.00027 -0.00022 0.91152 X16 0.02931 -0.00001 0.00000 0.00002 0.00003 0.02933 Y16 -4.45454 0.00002 0.00000 0.00001 0.00000 -4.45454 Z16 1.89411 -0.00001 0.00000 -0.00013 -0.00017 1.89395 X17 2.19040 0.00001 0.00000 0.00027 0.00029 2.19069 Y17 -3.67991 0.00000 0.00000 -0.00039 -0.00042 -3.68033 Z17 2.09254 0.00000 0.00000 -0.00111 -0.00118 2.09136 X18 -0.60632 -0.00001 0.00000 -0.00028 -0.00027 -0.60659 Y18 -6.80610 -0.00002 0.00000 0.00056 0.00055 -6.80555 Z18 2.73394 0.00001 0.00000 0.00131 0.00129 2.73523 X19 0.94819 0.00000 0.00000 -0.00019 -0.00018 0.94801 Y19 -7.52276 0.00000 0.00000 0.00066 0.00064 -7.52212 Z19 3.41544 0.00000 0.00000 0.00124 0.00119 3.41663 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-4.882728D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C9H8O2|PCUSER|18-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||cis-Cinnamic acid||0,1|C,-0.46566 31332,0.681517725,-0.401707415|C,0.9103030581,0.7759125281,-0.10720872 55|C,1.6187150497,1.9319955159,-0.4249169273|C,0.9843118805,3.01515627 39,-1.0381506723|C,-0.3775729816,2.9389302779,-1.3369071526|C,-1.08955 00164,1.7864425231,-1.021594767|H,-2.1501841526,1.7320674706,-1.256403 6888|H,-0.8825792652,3.7745256472,-1.8137302441|H,2.6784906406,1.98677 90986,-0.1904868079|H,1.5471588392,3.9124832202,-1.2815852207|H,1.4071 573038,-0.0595352192,0.3677623826|C,-1.326036809,-0.4704766523,-0.1227 689427|H,-2.3506612759,-0.2885868501,-0.4488375825|C,-1.1699162703,-1. 6965037536,0.4344209093|H,-2.0578303318,-2.3195962858,0.4824715811|C,0 .0155076161,-2.3572399568,1.002322312|O,1.1591123361,-1.9473257017,1.1 07324596|O,-0.320850132,-3.6016330671,1.4467383581|H,0.5017602462,-3.9 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0.0129941,0.0945697,0.0187962,-0.0864636,0.0146051,-0.0832894,-0.06137 82,0.0521358,0.0132697,0.051375,0.0908893,0.0711668,0.014615,-0.016046 8,0.0268337,0.1933168,-0.0280234,-0.0212342,-0.0309924,0.1196997,0.260 2311,0.4424297,-0.11302,0.0921039,0.9276751,-0.3900513,0.0353486,-0.30 49021,0.0918179,-0.0873222,-0.010027,-0.0381723,0.0500543,0.0313282,0. 0358594,-0.0636467,0.0212556,0.0628078,-0.0810307,0.4416721,-0.1606132 ,0.1322533,-0.8684853,0.3195395,-0.0295182,0.3947863,-0.3643894,-0.028 0319,-0.0409305,-0.0188577,-0.0597329,-0.0006891,0.0369623,-0.010877,0 .0413844,0.1006905,1.078667,-0.5194901,0.3926705,0.1464499,2.0176976,- 0.6613477,0.1105224,-0.822927,0.7457222,-0.9202579,0.0885095,-0.172469 4,-0.0281766,-0.7684071,0.1632012,-0.1229162,0.1914583,-0.4775204,-0.3 263333,-0.0715592,0.0475375,-0.1956624,-1.5548763,0.4421784,0.1000435, 0.4720537,-0.5728547,0.170775,0.0041136,-0.0432217,-0.0258093,0.413401 4,-0.0368461,-0.0305743,-0.029436,0.3462697|Polar=101.5840158,14.86205 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 1 hours 58 minutes 30.0 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 17:37:55 2010.