Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2512. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------ Acetophenone ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06922 -0.20049 0.0001 C 1.33475 -0.19647 -0.00026 C 2.03765 1.00411 -0.00073 C 1.34572 2.21935 -0.0009 C -0.05026 2.22733 -0.00059 C -0.75504 1.02357 -0.00007 H 1.84937 -1.15193 -0.00016 H 3.12432 0.99692 -0.00097 H 1.89394 3.15782 -0.00128 H -0.59015 3.17034 -0.00075 H -1.84062 1.04392 0.00016 C -0.7726 -1.52547 0.00053 O -0.13614 -2.5683 0.00014 H -2.62399 -2.59104 0.00292 C -2.29287 -1.55124 0.00145 H -2.69588 -1.04067 0.88425 H -2.69657 -1.04312 -0.88249 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 -0.069220 -0.200487 0.000101 2 6 0 1.334746 -0.196470 -0.000258 3 6 0 2.037648 1.004113 -0.000728 4 6 0 1.345718 2.219347 -0.000898 5 6 0 -0.050261 2.227334 -0.000587 6 6 0 -0.755037 1.023572 -0.000068 7 1 0 1.849373 -1.151925 -0.000162 8 1 0 3.124318 0.996920 -0.000975 9 1 0 1.893939 3.157825 -0.001279 10 1 0 -0.590152 3.170335 -0.000746 11 1 0 -1.840620 1.043918 0.000156 12 6 0 -0.772602 -1.525471 0.000533 13 8 0 -0.136144 -2.568305 0.000136 14 1 0 -2.623992 -2.591039 0.002916 15 6 0 -2.292869 -1.551240 0.001446 16 1 0 -2.695884 -1.040670 0.884246 17 1 0 -2.696568 -1.043118 -0.882489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403971 0.000000 3 C 2.426923 1.391213 0.000000 4 C 2.803150 2.415843 1.398414 0.000000 5 C 2.427896 2.791608 2.419842 1.396002 0.000000 6 C 1.403092 2.419854 2.792754 2.417241 1.394903 7 H 2.141549 1.085235 2.164243 3.408687 3.876598 8 H 3.410641 2.150988 1.086694 2.158182 3.404684 9 H 3.890020 3.400587 2.158501 1.086870 2.155394 10 H 3.410838 3.878223 3.405562 2.156842 1.086615 11 H 2.164810 3.409034 3.878473 3.396231 2.146127 12 C 1.500109 2.491417 3.781045 4.302435 3.821691 13 O 2.368763 2.790899 4.181811 5.011739 4.796408 14 H 3.498800 4.626615 5.886936 6.236860 5.462675 15 C 2.601758 3.872336 5.028241 5.239909 4.393963 16 H 2.896029 4.212006 5.231696 5.267422 4.296755 17 H 2.896886 4.212675 5.232730 5.268867 4.298436 6 7 8 9 10 6 C 0.000000 7 H 3.393485 0.000000 8 H 3.879447 2.498604 0.000000 9 H 3.401781 4.309981 2.486633 0.000000 10 H 2.153087 4.963186 4.303606 2.484122 0.000000 11 H 1.085773 4.293924 4.965161 4.291332 2.466844 12 C 2.549103 2.648451 4.642030 5.389221 4.699349 13 O 3.644805 2.438936 4.831298 6.075343 5.756571 14 H 4.069202 4.699154 6.776173 7.311713 6.109824 15 C 2.999097 4.161445 5.986571 6.301162 5.019215 16 H 2.968163 4.631837 6.229778 6.283150 4.790604 17 H 2.969750 4.632054 6.230693 6.284680 4.792457 11 12 13 14 15 11 H 0.000000 12 C 2.782521 0.000000 13 O 3.994170 1.221713 0.000000 14 H 3.718412 2.136138 2.487953 0.000000 15 C 2.634269 1.520485 2.384509 1.091250 0.000000 16 H 2.420454 2.171403 3.109274 1.784812 1.096558 17 H 2.422278 2.171183 3.108214 1.784732 1.096587 16 17 16 H 0.000000 17 H 1.766738 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 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 -0.205209 -0.053626 0.000101 2 6 0 0.576968 -1.219530 -0.000258 3 6 0 1.965810 -1.138352 -0.000728 4 6 0 2.593073 0.111490 -0.000898 5 6 0 1.825314 1.277409 -0.000587 6 6 0 0.432787 1.196025 -0.000068 7 1 0 0.067491 -2.177742 -0.000162 8 1 0 2.562644 -2.046477 -0.000975 9 1 0 3.678029 0.175967 -0.001279 10 1 0 2.310415 2.249730 -0.000746 11 1 0 -0.152499 2.110543 0.000156 12 6 0 -1.697821 -0.203415 0.000533 13 8 0 -2.212416 -1.311465 0.000136 14 1 0 -3.611438 0.745873 0.002916 15 6 0 -2.562613 1.047188 0.001446 16 1 0 -2.361375 1.665739 0.884246 17 1 0 -2.363792 1.664951 -0.882489 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6808198 1.2105271 0.9161365 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.387789484158 -0.101338071295 0.000190230094 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 -0.387789484158 -0.101338071295 0.000190230094 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 -0.387789484158 -0.101338071295 0.000190230094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.387789484158 -0.101338071295 0.000190230094 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.090311447397 -2.304578557887 -0.000487375431 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 1.090311447397 -2.304578557887 -0.000487375431 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 1.090311447397 -2.304578557887 -0.000487375431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.090311447397 -2.304578557887 -0.000487375431 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.714842868815 -2.151172774463 -0.001375874941 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 3.714842868815 -2.151172774463 -0.001375874941 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 3.714842868815 -2.151172774463 -0.001375874941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.714842868815 -2.151172774463 -0.001375874941 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.900198568487 0.210685400300 -0.001696343599 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 4.900198568487 0.210685400300 -0.001696343599 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 4.900198568487 0.210685400300 -0.001696343599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.900198568487 0.210685400300 -0.001696343599 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.449344074615 2.413952634349 -0.001108617569 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 3.449344074615 2.413952634349 -0.001108617569 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 3.449344074615 2.413952634349 -0.001108617569 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.449344074615 2.413952634349 -0.001108617569 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.817849690598 2.260159460267 -0.000127899632 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.817849690598 2.260159460267 -0.000127899632 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.817849690598 2.260159460267 -0.000127899632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.817849690598 2.260159460267 -0.000127899632 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.127538585155 -4.115335246377 -0.000306382186 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 0.127538585155 -4.115335246377 -0.000306382186 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.842694751742 -3.867281869757 -0.001842236844 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 4.842694751742 -3.867281869757 -0.001842236844 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.950467045126 0.332529525200 -0.002417676366 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 6.950467045126 0.332529525200 -0.002417676366 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.366051862784 4.251374257983 -0.001408994678 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 4.366051862784 4.251374257983 -0.001408994678 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.288181871851 3.988347927243 0.000295216456 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 -0.288181871851 3.988347927243 0.000295216456 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.208417271055 -0.384398615967 0.001007065198 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 -3.208417271055 -0.384398615967 0.001007065198 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 -3.208417271055 -0.384398615967 0.001007065198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.208417271055 -0.384398615967 0.001007065198 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 -4.180860423114 -2.478309230370 0.000256447798 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 O13 Shell 40 SP 3 bf 117 - 120 -4.180860423114 -2.478309230370 0.000256447798 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 O13 Shell 41 SP 1 bf 121 - 124 -4.180860423114 -2.478309230370 0.000256447798 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 -4.180860423114 -2.478309230370 0.000256447798 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -6.824629553851 1.409495849651 0.005510275942 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -6.824629553851 1.409495849651 0.005510275942 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -4.842637564841 1.978898958167 0.002731801667 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 C15 Shell 46 SP 3 bf 134 - 137 -4.842637564841 1.978898958167 0.002731801667 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 C15 Shell 47 SP 1 bf 138 - 141 -4.842637564841 1.978898958167 0.002731801667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -4.842637564841 1.978898958167 0.002731801667 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.462352773448 3.147791449418 1.670983549368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -4.462352773448 3.147791449418 1.670983549368 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -4.466918639888 3.146301348768 -1.667663248810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -4.466918639888 3.146301348768 -1.667663248810 0.1612777588D+00 0.1000000000D+01 There are 151 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4799980896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) 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) 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) = -384.895995132 A.U. after 15 cycles Convg = 0.7534D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10473711D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 38 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 80.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13400 -10.27534 -10.20451 -10.20356 -10.20130 Alpha occ. eigenvalues -- -10.20061 -10.19853 -10.19660 -10.18930 -1.03345 Alpha occ. eigenvalues -- -0.86249 -0.77332 -0.75388 -0.73069 -0.63026 Alpha occ. eigenvalues -- -0.61066 -0.55343 -0.51267 -0.46676 -0.45866 Alpha occ. eigenvalues -- -0.44933 -0.44251 -0.42936 -0.41231 -0.39242 Alpha occ. eigenvalues -- -0.37922 -0.36071 -0.35080 -0.34879 -0.26109 Alpha occ. eigenvalues -- -0.25753 -0.24706 Alpha virt. eigenvalues -- -0.05413 -0.00858 0.04082 0.08533 0.11206 Alpha virt. eigenvalues -- 0.14222 0.15319 0.15849 0.16026 0.17879 Alpha virt. eigenvalues -- 0.18486 0.19361 0.22183 0.26780 0.28966 Alpha virt. eigenvalues -- 0.30045 0.31839 0.34907 0.36717 0.47879 Alpha virt. eigenvalues -- 0.50893 0.52034 0.53114 0.53965 0.55450 Alpha virt. eigenvalues -- 0.56537 0.58391 0.58402 0.59841 0.59969 Alpha virt. eigenvalues -- 0.60781 0.61412 0.64671 0.66636 0.67218 Alpha virt. eigenvalues -- 0.69751 0.72834 0.74503 0.77011 0.81910 Alpha virt. eigenvalues -- 0.82280 0.82823 0.84379 0.85948 0.87034 Alpha virt. eigenvalues -- 0.89562 0.90645 0.92950 0.93956 0.96146 Alpha virt. eigenvalues -- 0.98576 1.02721 1.02823 1.05901 1.08582 Alpha virt. eigenvalues -- 1.13102 1.15886 1.18218 1.24533 1.28296 Alpha virt. eigenvalues -- 1.31168 1.32310 1.42282 1.42416 1.42696 Alpha virt. eigenvalues -- 1.44784 1.45987 1.47915 1.48322 1.50282 Alpha virt. eigenvalues -- 1.66845 1.68391 1.75843 1.76389 1.80053 Alpha virt. eigenvalues -- 1.83021 1.86025 1.88594 1.90389 1.93558 Alpha virt. eigenvalues -- 1.97231 1.99230 2.02757 2.04792 2.06189 Alpha virt. eigenvalues -- 2.13661 2.13844 2.14881 2.17776 2.24116 Alpha virt. eigenvalues -- 2.26916 2.27663 2.28566 2.30017 2.38917 Alpha virt. eigenvalues -- 2.43309 2.50827 2.58723 2.58820 2.59828 Alpha virt. eigenvalues -- 2.64783 2.66672 2.74366 2.74549 2.76960 Alpha virt. eigenvalues -- 2.86466 2.97438 2.97943 3.14761 3.41308 Alpha virt. eigenvalues -- 3.96491 4.07581 4.10318 4.12626 4.22123 Alpha virt. eigenvalues -- 4.31083 4.33707 4.49412 4.70700 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13400 -10.27534 -10.20451 -10.20356 -10.20130 1 1 C 1S -0.00001 0.00159 0.08047 -0.00434 0.98760 2 2S 0.00001 -0.00021 0.00345 -0.00042 0.04970 3 2PX -0.00001 0.00031 -0.00025 -0.00008 0.00007 4 2PY 0.00010 -0.00017 -0.00032 0.00000 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00022 0.00583 0.00666 0.00302 -0.02033 7 3PX 0.00078 -0.00184 0.00477 0.00277 -0.00189 8 3PY -0.00351 0.00601 0.00248 0.00017 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00055 -0.00101 0.00003 -0.00918 11 4YY -0.00004 -0.00023 -0.00116 0.00009 -0.00900 12 4ZZ -0.00002 -0.00021 -0.00096 -0.00003 -0.00937 13 4XY -0.00011 0.00000 -0.00005 0.00000 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 0.00001 -0.00001 0.00263 0.00199 0.05546 17 2S 0.00006 -0.00016 0.00016 0.00018 0.00224 18 2PX 0.00001 -0.00002 0.00002 -0.00005 0.00015 19 2PY -0.00001 0.00008 -0.00006 -0.00001 -0.00029 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00170 0.00220 -0.00331 -0.00381 0.00687 22 3PX 0.00118 -0.00194 -0.00144 -0.00104 -0.00029 23 3PY -0.00152 0.00096 -0.00190 -0.00211 0.00342 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00002 0.00005 0.00001 0.00005 -0.00084 26 4YY -0.00008 0.00011 0.00002 -0.00001 -0.00090 27 4ZZ 0.00002 -0.00005 -0.00001 0.00001 -0.00071 28 4XY 0.00006 -0.00008 -0.00002 0.00003 0.00013 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 0.00001 -0.00002 0.00041 0.05238 0.00621 32 2S 0.00002 -0.00008 -0.00022 0.00199 0.00040 33 2PX -0.00002 0.00004 0.00002 -0.00011 0.00003 34 2PY -0.00002 0.00003 -0.00003 -0.00032 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00031 0.00121 0.00372 0.00769 -0.00310 37 3PX 0.00048 -0.00089 -0.00120 -0.00089 0.00089 38 3PY 0.00063 -0.00007 0.00175 0.00395 -0.00187 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 0.00000 0.00000 -0.00079 0.00001 41 4YY 0.00001 -0.00001 -0.00001 -0.00084 -0.00004 42 4ZZ 0.00002 -0.00003 -0.00009 -0.00071 -0.00002 43 4XY -0.00001 -0.00001 0.00001 -0.00013 -0.00002 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 0.00001 0.02001 0.98690 0.00468 47 2S -0.00001 0.00004 0.00106 0.04937 0.00004 48 2PX 0.00000 0.00002 0.00004 -0.00021 0.00001 49 2PY 0.00002 -0.00004 -0.00006 -0.00001 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 -0.00126 -0.00396 -0.01806 0.00323 52 3PX -0.00018 0.00079 0.00220 0.00437 -0.00186 53 3PY 0.00042 -0.00056 0.00021 0.00030 -0.00016 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.00013 -0.00926 -0.00005 56 4YY 0.00000 0.00000 -0.00017 -0.00913 -0.00003 57 4ZZ 0.00000 0.00000 -0.00017 -0.00948 -0.00012 58 4XY -0.00002 0.00002 -0.00003 -0.00001 0.00000 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 0.00001 -0.00004 0.07188 0.09020 -0.03205 62 2S 0.00006 -0.00019 0.00293 0.00389 -0.00148 63 2PX 0.00002 -0.00005 0.00031 -0.00017 -0.00001 64 2PY -0.00001 0.00005 0.00008 0.00030 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00059 0.00190 0.00765 0.00696 -0.00295 67 3PX 0.00001 -0.00031 -0.00301 -0.00029 0.00079 68 3PY 0.00056 -0.00179 -0.00289 -0.00391 0.00192 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 0.00004 -0.00111 -0.00116 0.00043 71 4YY 0.00000 0.00000 -0.00090 -0.00117 0.00035 72 4ZZ 0.00002 -0.00006 -0.00091 -0.00107 0.00036 73 4XY 0.00000 0.00002 0.00004 0.00013 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.98667 -0.02627 -0.07887 77 2S -0.00003 0.00011 0.04946 -0.00125 -0.00447 78 2PX -0.00008 0.00017 0.00011 -0.00007 0.00014 79 2PY -0.00005 0.00003 -0.00015 0.00002 0.00037 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00179 -0.00490 -0.01898 -0.00322 0.00823 82 3PX -0.00028 0.00048 -0.00244 -0.00111 0.00003 83 3PY -0.00095 0.00284 0.00416 0.00189 -0.00351 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00005 -0.00007 -0.00917 0.00029 0.00044 86 4YY 0.00005 0.00002 -0.00926 0.00025 0.00032 87 4ZZ 0.00003 -0.00002 -0.00947 0.00027 0.00058 88 4XY 0.00004 -0.00007 0.00006 -0.00002 -0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00009 -0.00011 -0.00008 -0.00008 -0.00004 92 2S -0.00053 -0.00020 -0.00055 -0.00047 0.00055 93 8 H 1S 0.00004 -0.00002 0.00005 0.00001 -0.00008 94 2S 0.00011 0.00013 0.00052 0.00085 -0.00043 95 9 H 1S 0.00002 -0.00003 -0.00007 -0.00047 0.00004 96 2S 0.00005 -0.00015 -0.00037 0.00098 0.00045 97 10 H 1S -0.00002 0.00007 0.00001 -0.00001 -0.00006 98 2S -0.00016 0.00054 0.00092 0.00088 -0.00048 99 11 H 1S 0.00000 0.00002 -0.00048 -0.00007 0.00001 100 2S 0.00025 -0.00084 0.00091 -0.00047 0.00030 101 12 C 1S -0.00004 0.99297 -0.00016 0.00000 -0.00187 102 2S 0.00033 0.04899 -0.00015 -0.00004 -0.00033 103 2PX 0.00002 -0.00034 0.00000 0.00003 -0.00030 104 2PY -0.00002 -0.00065 -0.00001 0.00000 -0.00002 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00278 -0.01074 0.00146 0.00113 0.00416 107 3PX 0.00151 -0.00194 0.00124 0.00060 0.00210 108 3PY 0.00520 -0.00761 0.00008 0.00009 -0.00029 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00022 -0.00900 0.00002 0.00002 -0.00055 111 4YY -0.00080 -0.00832 -0.00002 0.00001 -0.00020 112 4ZZ -0.00010 -0.00938 -0.00004 -0.00001 -0.00015 113 4XY -0.00035 0.00043 0.00000 0.00000 -0.00005 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.99267 0.00000 -0.00003 0.00000 0.00003 117 2S 0.02534 0.00096 -0.00013 -0.00001 0.00009 118 2PX 0.00047 -0.00001 0.00000 0.00001 0.00004 119 2PY 0.00101 -0.00003 -0.00001 -0.00001 0.00002 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.01610 -0.00659 0.00062 0.00004 -0.00088 122 3PX 0.00103 -0.00132 0.00004 -0.00006 -0.00040 123 3PY 0.00187 -0.00249 0.00019 0.00002 -0.00008 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX -0.00825 0.00050 -0.00006 -0.00001 0.00012 126 4YY -0.00790 0.00007 -0.00007 -0.00001 0.00017 127 4ZZ -0.00838 0.00078 -0.00011 -0.00001 0.00003 128 4XY 0.00027 -0.00033 0.00001 -0.00001 -0.00002 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00004 -0.00009 -0.00002 -0.00001 -0.00001 132 2S -0.00033 0.00019 -0.00001 0.00000 0.00007 133 15 C 1S 0.00001 0.00121 -0.00006 0.00000 -0.00015 134 2S 0.00012 -0.00019 -0.00003 0.00000 -0.00005 135 2PX -0.00003 -0.00002 -0.00002 0.00000 -0.00004 136 2PY 0.00004 0.00018 0.00003 0.00001 0.00003 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00144 0.00542 0.00015 0.00001 -0.00009 139 3PX -0.00105 0.00232 -0.00006 -0.00006 -0.00008 140 3PY 0.00012 -0.00173 -0.00030 -0.00004 -0.00019 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX -0.00005 -0.00013 -0.00002 0.00000 0.00003 143 4YY 0.00000 -0.00050 0.00002 0.00000 0.00007 144 4ZZ -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 145 4XY 0.00004 0.00008 0.00000 0.00001 0.00001 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00005 -0.00025 -0.00001 0.00001 0.00000 149 2S 0.00011 0.00020 0.00007 0.00000 0.00009 150 17 H 1S 0.00005 -0.00025 -0.00001 0.00001 0.00000 151 2S 0.00011 0.00020 0.00007 0.00000 0.00009 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20061 -10.19853 -10.19660 -10.18930 -1.03345 1 1 C 1S 0.02683 -0.01385 -0.05445 0.00015 -0.02194 2 2S 0.00153 -0.00064 -0.00334 -0.00004 0.04130 3 2PX 0.00001 -0.00006 -0.00029 0.00007 -0.02603 4 2PY 0.00003 0.00002 0.00027 -0.00004 -0.01013 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0.00000 0.00015 139 3PX 0.00085 0.00034 -0.00223 0.00000 -0.00002 140 3PY -0.00189 -0.00435 -0.02161 0.00000 0.00005 141 3PZ 0.00000 0.00000 0.00000 -0.00111 0.00000 142 4XX 0.00001 0.00000 -0.00017 0.00000 0.00000 143 4YY -0.00001 0.00003 0.00069 0.00000 0.00000 144 4ZZ 0.00002 0.00000 0.00005 0.00000 0.00000 145 4XY 0.00000 0.00002 -0.00003 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 148 16 H 1S 0.00001 0.00000 0.00007 -0.00004 0.00000 149 2S 0.00012 0.00009 0.00195 -0.00098 0.00000 150 17 H 1S 0.00001 0.00000 0.00007 -0.00004 0.00000 151 2S 0.00012 0.00010 0.00195 -0.00098 0.00000 126 127 128 129 130 126 4YY 0.00278 127 4ZZ -0.00001 0.00033 128 4XY 0.00000 0.00000 0.00148 129 4XZ 0.00000 0.00000 0.00000 0.00040 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00174 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00012 -0.00001 0.00007 0.00000 0.00000 133 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00000 0.00000 0.00000 0.00000 135 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 136 2PY 0.00005 0.00000 0.00001 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00060 0.00002 0.00000 0.00000 0.00000 139 3PX -0.00004 0.00002 -0.00009 0.00000 0.00000 140 3PY -0.00025 -0.00005 0.00003 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 142 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00002 0.00000 0.00000 0.00000 -0.00002 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00002 0.00000 0.00000 0.00000 -0.00002 131 132 133 134 135 131 14 H 1S 0.20919 132 2S 0.09458 0.12100 133 15 C 1S -0.00178 -0.00043 2.05146 134 2S 0.02914 0.00943 -0.01163 0.29985 135 2PX 0.09063 0.05317 0.00000 0.00000 0.40550 136 2PY 0.00777 0.00258 0.00000 0.00000 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S 0.03625 -0.00969 -0.03666 0.25185 0.00000 139 3PX 0.06277 0.05720 0.00000 0.00000 0.11592 140 3PY 0.00453 0.00094 0.00000 0.00000 0.00000 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00593 0.00472 -0.00144 -0.00055 0.00000 143 4YY -0.00088 -0.00174 -0.00138 -0.00201 0.00000 144 4ZZ -0.00076 -0.00175 -0.00151 0.00057 0.00000 145 4XY 0.00111 0.00021 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00039 -0.00468 -0.00167 0.02718 0.00338 149 2S -0.00565 -0.01059 -0.00045 0.00936 0.00184 150 17 H 1S -0.00039 -0.00467 -0.00167 0.02717 0.00330 151 2S -0.00565 -0.01059 -0.00045 0.00936 0.00179 136 137 138 139 140 136 2PY 0.40397 137 2PZ 0.00000 0.39978 138 3S 0.00000 0.00000 0.42032 139 3PX 0.00000 0.00000 0.00000 0.10828 140 3PY 0.12290 0.00000 0.00000 0.00000 0.12334 141 3PZ 0.00000 0.10692 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 0.00030 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.00152 0.00000 0.00000 144 4ZZ 0.00000 0.00000 0.00009 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.03073 0.06247 0.02946 0.00232 0.02214 149 2S 0.01873 0.03824 -0.00670 0.00188 0.02203 150 17 H 1S 0.03065 0.06262 0.02945 0.00227 0.02210 151 2S 0.01868 0.03833 -0.00668 0.00184 0.02198 141 142 143 144 145 141 3PZ 0.08987 142 4XX 0.00000 0.00148 143 4YY 0.00000 -0.00010 0.00063 144 4ZZ 0.00000 -0.00021 0.00007 0.00108 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00088 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.04129 -0.00083 0.00000 0.00263 0.00023 149 2S 0.03859 -0.00192 0.00023 0.00239 0.00004 150 17 H 1S 0.04140 -0.00083 0.00000 0.00264 0.00023 151 2S 0.03870 -0.00193 0.00023 0.00241 0.00004 146 147 148 149 150 146 4XZ 0.00026 147 4YZ 0.00000 0.00132 148 16 H 1S 0.00042 0.00308 0.21011 149 2S 0.00008 0.00066 0.10185 0.13035 150 17 H 1S 0.00041 0.00308 -0.00035 -0.00600 0.21010 151 2S 0.00008 0.00066 -0.00600 -0.01675 0.10185 151 151 2S 0.13031 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.71184 3 2PX 0.73890 4 2PY 0.76789 5 2PZ 0.58364 6 3S 0.49311 7 3PX 0.14731 8 3PY 0.06775 9 3PZ 0.41600 10 4XX 0.00481 11 4YY 0.00171 12 4ZZ -0.02292 13 4XY 0.01222 14 4XZ 0.00320 15 4YZ 0.00621 16 2 C 1S 1.99193 17 2S 0.71402 18 2PX 0.76857 19 2PY 0.76460 20 2PZ 0.54030 21 3S 0.53717 22 3PX 0.17529 23 3PY 0.25789 24 3PZ 0.39902 25 4XX 0.00255 26 4YY 0.00955 27 4ZZ -0.02431 28 4XY 0.01384 29 4XZ 0.00538 30 4YZ 0.00280 31 3 C 1S 1.99189 32 2S 0.71069 33 2PX 0.76121 34 2PY 0.75436 35 2PZ 0.56258 36 3S 0.51999 37 3PX 0.19303 38 3PY 0.20079 39 3PZ 0.42683 40 4XX 0.00328 41 4YY 0.00853 42 4ZZ -0.02435 43 4XY 0.01431 44 4XZ 0.00457 45 4YZ 0.00314 46 4 C 1S 1.99190 47 2S 0.71426 48 2PX 0.75468 49 2PY 0.76486 50 2PZ 0.54923 51 3S 0.51739 52 3PX 0.22840 53 3PY 0.17428 54 3PZ 0.41548 55 4XX 0.01458 56 4YY 0.00044 57 4ZZ -0.02433 58 4XY 0.01071 59 4XZ 0.00200 60 4YZ 0.00615 61 5 C 1S 1.99189 62 2S 0.71070 63 2PX 0.75854 64 2PY 0.75428 65 2PZ 0.56571 66 3S 0.51739 67 3PX 0.18444 68 3PY 0.21229 69 3PZ 0.42755 70 4XX 0.00214 71 4YY 0.01057 72 4ZZ -0.02432 73 4XY 0.01322 74 4XZ 0.00501 75 4YZ 0.00276 76 6 C 1S 1.99192 77 2S 0.71157 78 2PX 0.76443 79 2PY 0.75512 80 2PZ 0.55390 81 3S 0.52980 82 3PX 0.19872 83 3PY 0.24004 84 3PZ 0.42681 85 4XX 0.00314 86 4YY 0.00886 87 4ZZ -0.02455 88 4XY 0.01434 89 4XZ 0.00509 90 4YZ 0.00317 91 7 H 1S 0.52653 92 2S 0.30848 93 8 H 1S 0.53255 94 2S 0.32894 95 9 H 1S 0.53291 96 2S 0.32931 97 10 H 1S 0.53284 98 2S 0.33127 99 11 H 1S 0.53427 100 2S 0.33091 101 12 C 1S 1.99220 102 2S 0.73088 103 2PX 0.74359 104 2PY 0.74060 105 2PZ 0.46593 106 3S 0.40843 107 3PX 0.13408 108 3PY 0.04253 109 3PZ 0.29015 110 4XX 0.00522 111 4YY 0.01387 112 4ZZ -0.02672 113 4XY 0.03069 114 4XZ 0.00683 115 4YZ 0.01392 116 13 O 1S 1.99245 117 2S 0.90900 118 2PX 1.10365 119 2PY 0.96621 120 2PZ 0.79480 121 3S 1.04186 122 3PX 0.64183 123 3PY 0.47452 124 3PZ 0.53314 125 4XX -0.01249 126 4YY -0.00300 127 4ZZ -0.00837 128 4XY 0.00795 129 4XZ 0.00200 130 4YZ 0.00859 131 14 H 1S 0.52131 132 2S 0.29693 133 15 C 1S 1.99192 134 2S 0.67838 135 2PX 0.72011 136 2PY 0.71528 137 2PZ 0.71357 138 3S 0.64970 139 3PX 0.35519 140 3PY 0.33495 141 3PZ 0.35673 142 4XX 0.00496 143 4YY -0.00167 144 4ZZ 0.00559 145 4XY 0.00705 146 4XZ 0.00173 147 4YZ 0.00973 148 16 H 1S 0.52099 149 2S 0.30832 150 17 H 1S 0.52096 151 2S 0.30830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003583 0.488265 -0.021818 -0.035640 -0.012531 0.503161 2 C 0.488265 5.028818 0.488235 -0.029788 -0.041312 -0.081665 3 C -0.021818 0.488235 4.909132 0.534645 -0.027132 -0.040540 4 C -0.035640 -0.029788 0.534645 4.854334 0.548346 -0.034945 5 C -0.012531 -0.041312 -0.027132 0.548346 4.863853 0.520342 6 C 0.503161 -0.081665 -0.040540 -0.034945 0.520342 5.038170 7 H -0.043553 0.354495 -0.043006 0.004271 0.000291 0.006040 8 H 0.003420 -0.039947 0.360992 -0.043435 0.004551 0.000788 9 H 0.000671 0.004349 -0.042457 0.359889 -0.042393 0.004786 10 H 0.003439 0.000734 0.004549 -0.042457 0.359402 -0.039559 11 H -0.038730 0.005861 0.000311 0.004745 -0.045661 0.352251 12 C 0.275392 -0.028840 0.006910 0.000089 0.004466 -0.041518 13 O -0.088522 -0.000444 0.001138 -0.000017 -0.000064 0.004344 14 H 0.005268 -0.000136 0.000002 0.000000 0.000001 0.000150 15 C -0.123629 0.010648 -0.000112 -0.000013 -0.000154 -0.010134 16 H 0.002423 -0.000339 -0.000005 0.000002 0.000086 0.000347 17 H 0.002414 -0.000338 -0.000005 0.000002 0.000085 0.000346 7 8 9 10 11 12 1 C -0.043553 0.003420 0.000671 0.003439 -0.038730 0.275392 2 C 0.354495 -0.039947 0.004349 0.000734 0.005861 -0.028840 3 C -0.043006 0.360992 -0.042457 0.004549 0.000311 0.006910 4 C 0.004271 -0.043435 0.359889 -0.042457 0.004745 0.000089 5 C 0.000291 0.004551 -0.042393 0.359402 -0.045661 0.004466 6 C 0.006040 0.000788 0.004786 -0.039559 0.352251 -0.041518 7 H 0.553231 -0.004615 -0.000154 0.000017 -0.000158 -0.010120 8 H -0.004615 0.585390 -0.005361 -0.000175 0.000017 -0.000136 9 H -0.000154 -0.005361 0.588487 -0.005427 -0.000177 0.000008 10 H 0.000017 -0.000175 -0.005427 0.589105 -0.005408 -0.000108 11 H -0.000158 0.000017 -0.000177 -0.005408 0.593951 -0.012399 12 C -0.010120 -0.000136 0.000008 -0.000108 -0.012399 4.556937 13 O 0.017567 0.000003 0.000000 0.000000 0.000050 0.581859 14 H -0.000018 0.000000 0.000000 0.000000 -0.000087 -0.019667 15 C 0.000772 0.000002 0.000000 0.000009 0.008221 0.314110 16 H -0.000021 0.000000 0.000000 -0.000005 0.001200 -0.017390 17 H -0.000021 0.000000 0.000000 -0.000005 0.001193 -0.017385 13 14 15 16 17 1 C -0.088522 0.005268 -0.123629 0.002423 0.002414 2 C -0.000444 -0.000136 0.010648 -0.000339 -0.000338 3 C 0.001138 0.000002 -0.000112 -0.000005 -0.000005 4 C -0.000017 0.000000 -0.000013 0.000002 0.000002 5 C -0.000064 0.000001 -0.000154 0.000086 0.000085 6 C 0.004344 0.000150 -0.010134 0.000347 0.000346 7 H 0.017567 -0.000018 0.000772 -0.000021 -0.000021 8 H 0.000003 0.000000 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000009 -0.000005 -0.000005 11 H 0.000050 -0.000087 0.008221 0.001200 0.001193 12 C 0.581859 -0.019667 0.314110 -0.017390 -0.017385 13 O 8.019456 0.006647 -0.092749 0.001434 0.001424 14 H 0.006647 0.519355 0.349345 -0.021317 -0.021306 15 C -0.092749 0.349345 5.391237 0.347823 0.347847 16 H 0.001434 -0.021317 0.347823 0.544170 -0.029100 17 H 0.001424 -0.021306 0.347847 -0.029100 0.544108 Mulliken atomic charges: 1 1 C 0.076387 2 C -0.158595 3 C -0.130837 4 C -0.120028 5 C -0.132175 6 C -0.182366 7 H 0.164984 8 H 0.138505 9 H 0.137780 10 H 0.135888 11 H 0.134820 12 C 0.407792 13 O -0.452126 14 H 0.181763 15 C -0.543222 16 H 0.170691 17 H 0.170739 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076387 2 C 0.006389 3 C 0.007668 4 C 0.017752 5 C 0.003714 6 C -0.047546 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.407792 13 O -0.452126 14 H 0.000000 15 C -0.020030 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.272317 2 C -0.005111 3 C -0.040506 4 C 0.028681 5 C -0.059627 6 C 0.015357 7 H 0.071584 8 H 0.016602 9 H 0.019998 10 H 0.016878 11 H 0.032444 12 C 0.955476 13 O -0.706814 14 H 0.012765 15 C -0.110980 16 H 0.012790 17 H 0.012780 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.272317 2 C 0.066473 3 C -0.023904 4 C 0.048679 5 C -0.042749 6 C 0.047802 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.955476 13 O -0.706814 14 H 0.000000 15 C -0.072646 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1237.2854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8631 Y= 2.3461 Z= 0.0002 Tot= 2.9959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3094 YY= -50.0891 ZZ= -54.0964 XY= -6.1406 XZ= -0.0037 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1889 YY= 1.4092 ZZ= -2.5981 XY= -6.1406 XZ= -0.0037 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9440 YYY= 0.0116 ZZZ= 0.0048 XYY= 8.7106 XXY= 12.2713 XXZ= -0.0054 XZZ= -8.8192 YZZ= -1.2575 YYZ= -0.0015 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.5156 YYYY= -404.0995 ZZZZ= -60.0674 XXXY= -21.7168 XXXZ= 0.1449 YYYX= -0.7729 YYYZ= -0.0342 ZZZX= 0.2122 ZZZY= -0.0375 XXYY= -265.7004 XXZZ= -209.6263 YYZZ= -83.4265 XXYZ= -0.0164 YYXZ= 0.0631 ZZXY= 1.9092 N-N= 4.004799980896D+02 E-N=-1.694968501647D+03 KE= 3.812176095874D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13400 29.02640 2 (A)--O -10.27534 15.88621 3 (A)--O -10.20451 15.87885 4 (A)--O -10.20356 15.87907 5 (A)--O -10.20130 15.88054 6 (A)--O -10.20061 15.88225 7 (A)--O -10.19853 15.87933 8 (A)--O -10.19660 15.88245 9 (A)--O -10.18930 15.88081 10 (A)--O -1.03345 2.63231 11 (A)--O -0.86249 1.50748 12 (A)--O -0.77332 1.59198 13 (A)--O -0.75388 1.60662 14 (A)--O -0.73069 1.49437 15 (A)--O -0.63026 1.55409 16 (A)--O -0.61066 1.46964 17 (A)--O -0.55343 1.34789 18 (A)--O -0.51267 1.35299 19 (A)--O -0.46676 1.40707 20 (A)--O -0.45866 1.62889 21 (A)--O -0.44933 1.22259 22 (A)--O -0.44251 1.04715 23 (A)--O -0.42936 1.22306 24 (A)--O -0.41231 1.93585 25 (A)--O -0.39242 1.25327 26 (A)--O -0.37922 1.04815 27 (A)--O -0.36071 1.53020 28 (A)--O -0.35080 1.52816 29 (A)--O -0.34879 1.44857 30 (A)--O -0.26109 1.16194 31 (A)--O -0.25753 1.23514 32 (A)--O -0.24706 2.30551 33 (A)--V -0.05413 1.62157 34 (A)--V -0.00858 1.35635 35 (A)--V 0.04082 1.65685 36 (A)--V 0.08533 0.97732 37 (A)--V 0.11206 0.98494 38 (A)--V 0.14222 1.01933 39 (A)--V 0.15319 1.00832 40 (A)--V 0.15849 1.41048 41 (A)--V 0.16026 1.11896 42 (A)--V 0.17879 1.38024 43 (A)--V 0.18486 1.15708 44 (A)--V 0.19361 1.25921 45 (A)--V 0.22183 1.88962 46 (A)--V 0.26780 1.87726 47 (A)--V 0.28966 1.60349 48 (A)--V 0.30045 1.59247 49 (A)--V 0.31839 1.69355 50 (A)--V 0.34907 1.54506 51 (A)--V 0.36717 2.11930 52 (A)--V 0.47879 1.82189 53 (A)--V 0.50893 1.97768 54 (A)--V 0.52034 2.06560 55 (A)--V 0.53114 2.54244 56 (A)--V 0.53965 1.92596 57 (A)--V 0.55450 1.96540 58 (A)--V 0.56537 2.24883 59 (A)--V 0.58391 1.97419 60 (A)--V 0.58402 2.15306 61 (A)--V 0.59841 2.24926 62 (A)--V 0.59969 1.99725 63 (A)--V 0.60781 2.07569 64 (A)--V 0.61412 2.10146 65 (A)--V 0.64671 2.16641 66 (A)--V 0.66636 2.19684 67 (A)--V 0.67218 2.33671 68 (A)--V 0.69751 3.26763 69 (A)--V 0.72834 2.15044 70 (A)--V 0.74503 2.27195 71 (A)--V 0.77011 2.26390 72 (A)--V 0.81910 2.79214 73 (A)--V 0.82280 2.71626 74 (A)--V 0.82823 2.71169 75 (A)--V 0.84379 2.58428 76 (A)--V 0.85948 2.60378 77 (A)--V 0.87034 2.57719 78 (A)--V 0.89562 2.51235 79 (A)--V 0.90645 2.44914 80 (A)--V 0.92950 2.58978 81 (A)--V 0.93956 2.64381 82 (A)--V 0.96146 2.51933 83 (A)--V 0.98576 2.47762 84 (A)--V 1.02721 3.37658 85 (A)--V 1.02823 2.49623 86 (A)--V 1.05901 2.42132 87 (A)--V 1.08582 2.16261 88 (A)--V 1.13102 2.50362 89 (A)--V 1.15886 2.42336 90 (A)--V 1.18218 2.54744 91 (A)--V 1.24533 2.39495 92 (A)--V 1.28296 2.73554 93 (A)--V 1.31168 2.75317 94 (A)--V 1.32310 2.46026 95 (A)--V 1.42282 2.59650 96 (A)--V 1.42416 2.59354 97 (A)--V 1.42696 2.53841 98 (A)--V 1.44784 2.59852 99 (A)--V 1.45987 2.67325 100 (A)--V 1.47915 2.67620 101 (A)--V 1.48322 2.67386 102 (A)--V 1.50282 2.69142 103 (A)--V 1.66845 2.89941 104 (A)--V 1.68391 3.04730 105 (A)--V 1.75843 2.82627 106 (A)--V 1.76389 3.11303 107 (A)--V 1.80053 3.20660 108 (A)--V 1.83021 3.26202 109 (A)--V 1.86025 3.04250 110 (A)--V 1.88594 3.12880 111 (A)--V 1.90389 3.33912 112 (A)--V 1.93558 3.20488 113 (A)--V 1.97231 3.44287 114 (A)--V 1.99230 3.38231 115 (A)--V 2.02757 3.23789 116 (A)--V 2.04792 3.63092 117 (A)--V 2.06189 3.55085 118 (A)--V 2.13661 3.33459 119 (A)--V 2.13844 3.56743 120 (A)--V 2.14881 3.55279 121 (A)--V 2.17776 3.44462 122 (A)--V 2.24116 3.57968 123 (A)--V 2.26916 3.54875 124 (A)--V 2.27663 3.78438 125 (A)--V 2.28566 3.54424 126 (A)--V 2.30017 3.55918 127 (A)--V 2.38917 3.96949 128 (A)--V 2.43309 3.71842 129 (A)--V 2.50827 4.28128 130 (A)--V 2.58723 4.06674 131 (A)--V 2.58820 3.83445 132 (A)--V 2.59828 4.24032 133 (A)--V 2.64783 4.30840 134 (A)--V 2.66672 3.94531 135 (A)--V 2.74366 4.53923 136 (A)--V 2.74549 4.54351 137 (A)--V 2.76960 4.38520 138 (A)--V 2.86466 4.63732 139 (A)--V 2.97438 5.04213 140 (A)--V 2.97943 4.66922 141 (A)--V 3.14761 5.00381 142 (A)--V 3.41308 5.25824 143 (A)--V 3.96491 10.24505 144 (A)--V 4.07581 10.21708 145 (A)--V 4.10318 10.22458 146 (A)--V 4.12626 10.28829 147 (A)--V 4.22123 10.43750 148 (A)--V 4.31083 10.21604 149 (A)--V 4.33707 10.32751 150 (A)--V 4.49412 10.53528 151 (A)--V 4.70700 10.43892 Total kinetic energy from orbitals= 3.812176095874D+02 Exact polarizability: 114.639 1.307 91.559 -0.027 0.005 35.581 Approx polarizability: 174.830 12.440 161.319 -0.037 0.008 53.735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052744 -0.000006576 -0.000007304 2 6 0.000074561 -0.000000880 -0.000000442 3 6 0.000014688 -0.000062625 0.000000345 4 6 -0.000022444 0.000004326 -0.000000247 5 6 -0.000010042 -0.000001034 0.000000552 6 6 0.000027942 -0.000011155 0.000000101 7 1 -0.000035326 0.000063668 0.000000285 8 1 -0.000015332 -0.000004637 -0.000000117 9 1 0.000003392 -0.000018121 0.000000043 10 1 0.000007452 -0.000018974 0.000000353 11 1 -0.000007500 -0.000010662 -0.000000094 12 6 0.000002382 0.000069463 0.000014902 13 8 0.000039224 -0.000086640 0.000000142 14 1 0.000003422 0.000018061 0.000000244 15 6 0.000019428 0.000079322 -0.000017617 16 1 -0.000022858 -0.000008598 0.000012291 17 1 -0.000026246 -0.000004938 -0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086640 RMS 0.000029198 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000053( 1) -0.000007( 18) -0.000007( 35) 2 C 0.000075( 2) -0.000001( 19) 0.000000( 36) 3 C 0.000015( 3) -0.000063( 20) 0.000000( 37) 4 C -0.000022( 4) 0.000004( 21) 0.000000( 38) 5 C -0.000010( 5) -0.000001( 22) 0.000001( 39) 6 C 0.000028( 6) -0.000011( 23) 0.000000( 40) 7 H -0.000035( 7) 0.000064( 24) 0.000000( 41) 8 H -0.000015( 8) -0.000005( 25) 0.000000( 42) 9 H 0.000003( 9) -0.000018( 26) 0.000000( 43) 10 H 0.000007( 10) -0.000019( 27) 0.000000( 44) 11 H -0.000007( 11) -0.000011( 28) 0.000000( 45) 12 C 0.000002( 12) 0.000069( 29) 0.000015( 46) 13 O 0.000039( 13) -0.000087( 30) 0.000000( 47) 14 H 0.000003( 14) 0.000018( 31) 0.000000( 48) 15 C 0.000019( 15) 0.000079( 32) -0.000018( 49) 16 H -0.000023( 16) -0.000009( 33) 0.000012( 50) 17 H -0.000026( 17) -0.000005( 34) -0.000003( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000086640 RMS 0.000029198 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4799980896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 400.4799980896 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) = -384.894814388 A.U. after 11 cycles Convg = 0.3189D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10328419D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 80.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13118 -10.27232 -10.20794 -10.20649 -10.20437 Alpha occ. eigenvalues -- -10.20270 -10.20245 -10.19884 -10.18324 -1.03033 Alpha occ. eigenvalues -- -0.86524 -0.77409 -0.75682 -0.72767 -0.63183 Alpha occ. eigenvalues -- -0.61340 -0.55475 -0.51366 -0.46753 -0.45947 Alpha occ. eigenvalues -- -0.45044 -0.43793 -0.43245 -0.40957 -0.38919 Alpha occ. eigenvalues -- -0.37971 -0.36251 -0.35138 -0.34902 -0.26393 Alpha occ. eigenvalues -- -0.26004 -0.24387 Alpha virt. eigenvalues -- -0.05422 -0.01164 0.04046 0.08207 0.11314 Alpha virt. eigenvalues -- 0.13813 0.15514 0.15857 0.16058 0.18089 Alpha virt. eigenvalues -- 0.18200 0.19377 0.22546 0.26575 0.28827 Alpha virt. eigenvalues -- 0.29731 0.31844 0.34884 0.36673 0.47896 Alpha virt. eigenvalues -- 0.50760 0.51926 0.52838 0.54072 0.55167 Alpha virt. eigenvalues -- 0.56406 0.58103 0.58233 0.59581 0.59903 Alpha virt. eigenvalues -- 0.60468 0.61303 0.64392 0.66440 0.67448 Alpha virt. eigenvalues -- 0.69939 0.72755 0.74963 0.76971 0.81770 Alpha virt. eigenvalues -- 0.82118 0.82384 0.84056 0.86079 0.87573 Alpha virt. eigenvalues -- 0.89201 0.90921 0.92821 0.93718 0.96464 Alpha virt. eigenvalues -- 0.98741 1.02754 1.03116 1.05780 1.08385 Alpha virt. eigenvalues -- 1.13054 1.15687 1.18010 1.24252 1.28290 Alpha virt. eigenvalues -- 1.31258 1.32406 1.42094 1.42416 1.42550 Alpha virt. eigenvalues -- 1.44783 1.45974 1.47701 1.47970 1.50006 Alpha virt. eigenvalues -- 1.67250 1.68525 1.76050 1.76384 1.79812 Alpha virt. eigenvalues -- 1.83118 1.86326 1.88289 1.90045 1.93817 Alpha virt. eigenvalues -- 1.97087 1.99269 2.03018 2.04526 2.06141 Alpha virt. eigenvalues -- 2.13373 2.13587 2.14638 2.17760 2.24532 Alpha virt. eigenvalues -- 2.26840 2.27863 2.28399 2.29719 2.39066 Alpha virt. eigenvalues -- 2.43467 2.51007 2.58421 2.58921 2.59579 Alpha virt. eigenvalues -- 2.64641 2.66568 2.74086 2.74277 2.76810 Alpha virt. eigenvalues -- 2.86265 2.97728 2.98001 3.14745 3.41046 Alpha virt. eigenvalues -- 3.96791 4.07251 4.10028 4.12405 4.22626 Alpha virt. eigenvalues -- 4.30867 4.33500 4.49519 4.70532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008508 0.487730 -0.022442 -0.035478 -0.012577 0.504208 2 C 0.487730 5.029462 0.487138 -0.029854 -0.041292 -0.082328 3 C -0.022442 0.487138 4.912608 0.534884 -0.026789 -0.040447 4 C -0.035478 -0.029854 0.534884 4.859290 0.548689 -0.035024 5 C -0.012577 -0.041292 -0.026789 0.548689 4.866461 0.519574 6 C 0.504208 -0.082328 -0.040447 -0.035024 0.519574 5.036223 7 H -0.042685 0.354028 -0.043111 0.004225 0.000305 0.006037 8 H 0.003440 -0.039934 0.359998 -0.045045 0.004616 0.000784 9 H 0.000656 0.004458 -0.043868 0.358102 -0.043669 0.004900 10 H 0.003452 0.000735 0.004602 -0.044020 0.358402 -0.039180 11 H -0.037269 0.005835 0.000331 0.004700 -0.045946 0.352644 12 C 0.268709 -0.027762 0.006914 0.000119 0.004399 -0.041013 13 O -0.088405 -0.000044 0.001154 -0.000018 -0.000065 0.004312 14 H 0.005232 -0.000133 0.000002 0.000000 0.000000 0.000136 15 C -0.124177 0.010607 -0.000107 -0.000016 -0.000132 -0.010019 16 H 0.002392 -0.000343 -0.000005 0.000002 0.000089 0.000348 17 H 0.002385 -0.000343 -0.000005 0.000002 0.000089 0.000347 7 8 9 10 11 12 1 C -0.042685 0.003440 0.000656 0.003452 -0.037269 0.268709 2 C 0.354028 -0.039934 0.004458 0.000735 0.005835 -0.027762 3 C -0.043111 0.359998 -0.043868 0.004602 0.000331 0.006914 4 C 0.004225 -0.045045 0.358102 -0.044020 0.004700 0.000119 5 C 0.000305 0.004616 -0.043669 0.358402 -0.045946 0.004399 6 C 0.006037 0.000784 0.004900 -0.039180 0.352644 -0.041013 7 H 0.549284 -0.004610 -0.000156 0.000017 -0.000156 -0.009897 8 H -0.004610 0.595105 -0.005557 -0.000178 0.000017 -0.000135 9 H -0.000156 -0.005557 0.605444 -0.005611 -0.000179 0.000008 10 H 0.000017 -0.000178 -0.005611 0.597285 -0.005406 -0.000108 11 H -0.000156 0.000017 -0.000179 -0.005406 0.587448 -0.012097 12 C -0.009897 -0.000135 0.000008 -0.000108 -0.012097 4.557348 13 O 0.017949 0.000004 0.000000 0.000000 0.000052 0.581620 14 H -0.000018 0.000000 0.000000 0.000000 -0.000095 -0.019713 15 C 0.000775 0.000002 0.000000 0.000010 0.008311 0.318705 16 H -0.000022 0.000000 0.000000 -0.000005 0.001250 -0.017937 17 H -0.000022 0.000000 0.000000 -0.000005 0.001243 -0.017931 13 14 15 16 17 1 C -0.088405 0.005232 -0.124177 0.002392 0.002385 2 C -0.000044 -0.000133 0.010607 -0.000343 -0.000343 3 C 0.001154 0.000002 -0.000107 -0.000005 -0.000005 4 C -0.000018 0.000000 -0.000016 0.000002 0.000002 5 C -0.000065 0.000000 -0.000132 0.000089 0.000089 6 C 0.004312 0.000136 -0.010019 0.000348 0.000347 7 H 0.017949 -0.000018 0.000775 -0.000022 -0.000022 8 H 0.000004 0.000000 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000010 -0.000005 -0.000005 11 H 0.000052 -0.000095 0.008311 0.001250 0.001243 12 C 0.581620 -0.019713 0.318705 -0.017937 -0.017931 13 O 8.012314 0.006284 -0.091965 0.001431 0.001421 14 H 0.006284 0.505608 0.352012 -0.020665 -0.020652 15 C -0.091965 0.352012 5.384330 0.347833 0.347860 16 H 0.001431 -0.020665 0.347833 0.544229 -0.029396 17 H 0.001421 -0.020652 0.347860 -0.029396 0.544140 Mulliken atomic charges: 1 1 C 0.076322 2 C -0.157961 3 C -0.130855 4 C -0.120561 5 C -0.132154 6 C -0.181501 7 H 0.168055 8 H 0.131493 9 H 0.125473 10 H 0.130011 11 H 0.139319 12 C 0.408770 13 O -0.446045 14 H 0.192000 15 C -0.544029 16 H 0.170799 17 H 0.170866 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076322 2 C 0.010094 3 C 0.000638 4 C 0.004912 5 C -0.002143 6 C -0.042182 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.408770 13 O -0.446045 14 H 0.000000 15 C -0.010365 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.256059 2 C -0.010227 3 C -0.036878 4 C 0.022177 5 C -0.055370 6 C 0.009281 7 H 0.074477 8 H 0.010515 9 H 0.009640 10 H 0.011809 11 H 0.036323 12 C 0.941881 13 O -0.693696 14 H 0.022008 15 C -0.113978 16 H 0.014043 17 H 0.014053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.256059 2 C 0.064250 3 C -0.026363 4 C 0.031817 5 C -0.043562 6 C 0.045604 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.941881 13 O -0.693696 14 H 0.000000 15 C -0.063873 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1237.5127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3136 Y= 2.3399 Z= 0.0004 Tot= 2.6834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6077 YY= -50.0906 ZZ= -54.1022 XY= -6.1683 XZ= -0.0036 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9925 YY= 1.5096 ZZ= -2.5020 XY= -6.1683 XZ= -0.0036 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6579 YYY= 0.0204 ZZZ= 0.0049 XYY= 7.6529 XXY= 12.4315 XXZ= -0.0033 XZZ= -9.1339 YZZ= -1.2541 YYZ= -0.0014 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1096.6054 YYYY= -404.3730 ZZZZ= -60.0810 XXXY= -22.8880 XXXZ= 0.1438 YYYX= -0.8959 YYYZ= -0.0343 ZZZX= 0.2126 ZZZY= -0.0376 XXYY= -266.3039 XXZZ= -209.8934 YYZZ= -83.4236 XXYZ= -0.0158 YYXZ= 0.0635 ZZXY= 1.8790 N-N= 4.004799980896D+02 E-N=-1.694939394604D+03 KE= 3.812167100295D+02 Exact polarizability: 114.168 1.272 91.653 -0.027 0.005 35.579 Approx polarizability: 173.715 12.297 161.549 -0.037 0.008 53.738 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001269678 -0.000142386 -0.000007872 2 6 -0.000009014 0.000093519 -0.000000229 3 6 0.000059653 0.000243424 0.000000413 4 6 -0.000274677 0.000053282 -0.000000082 5 6 0.000269714 -0.000329977 0.000000555 6 6 -0.000211952 -0.000146021 0.000000025 7 1 -0.000153562 0.000115662 0.000000223 8 1 0.000006931 -0.000161984 -0.000000215 9 1 0.000228788 0.000007659 -0.000000123 10 1 -0.000036169 0.000139442 0.000000290 11 1 -0.000075891 -0.000159194 -0.000000110 12 6 -0.003196227 0.000014188 0.000015904 13 8 0.001747579 0.000496748 -0.000000108 14 1 0.000175884 0.000100869 -0.000000172 15 6 0.000422736 -0.000376933 -0.000017676 16 1 -0.000112106 0.000023673 0.000091524 17 1 -0.000111366 0.000028029 -0.000082347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196227 RMS 0.000562183 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4799980896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 400.4799980896 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) = -384.897585271 A.U. after 11 cycles Convg = 0.3308D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10564829D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 80.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13680 -10.27834 -10.20257 -10.19995 -10.19925 Alpha occ. eigenvalues -- -10.19688 -10.19537 -10.19482 -10.19424 -1.03656 Alpha occ. eigenvalues -- -0.85982 -0.77311 -0.75102 -0.73322 -0.62882 Alpha occ. eigenvalues -- -0.60795 -0.55226 -0.51198 -0.46633 -0.45823 Alpha occ. eigenvalues -- -0.44778 -0.44723 -0.42638 -0.41480 -0.39581 Alpha occ. eigenvalues -- -0.37938 -0.35829 -0.35190 -0.34610 -0.25832 Alpha occ. eigenvalues -- -0.25496 -0.25023 Alpha virt. eigenvalues -- -0.05422 -0.00554 0.04125 0.08644 0.11209 Alpha virt. eigenvalues -- 0.14415 0.14783 0.15710 0.16418 0.17698 Alpha virt. eigenvalues -- 0.18985 0.19427 0.21803 0.26975 0.29064 Alpha virt. eigenvalues -- 0.30392 0.31832 0.34938 0.36787 0.47851 Alpha virt. eigenvalues -- 0.50949 0.52133 0.53384 0.53886 0.55726 Alpha virt. eigenvalues -- 0.56658 0.58495 0.58679 0.59969 0.60082 Alpha virt. eigenvalues -- 0.61154 0.61634 0.64948 0.66844 0.66991 Alpha virt. eigenvalues -- 0.69578 0.72927 0.74043 0.77064 0.81999 Alpha virt. eigenvalues -- 0.82219 0.83389 0.84739 0.85851 0.86500 Alpha virt. eigenvalues -- 0.89917 0.90292 0.93106 0.94198 0.95888 Alpha virt. eigenvalues -- 0.98430 1.02328 1.02905 1.06014 1.08782 Alpha virt. eigenvalues -- 1.13146 1.16088 1.18444 1.24808 1.28309 Alpha virt. eigenvalues -- 1.31080 1.32209 1.41999 1.42735 1.42954 Alpha virt. eigenvalues -- 1.44698 1.46109 1.48134 1.48675 1.50561 Alpha virt. eigenvalues -- 1.66436 1.68259 1.75632 1.76366 1.80287 Alpha virt. eigenvalues -- 1.82943 1.85726 1.88884 1.90734 1.93277 Alpha virt. eigenvalues -- 1.97391 1.99199 2.02490 2.05042 2.06258 Alpha virt. eigenvalues -- 2.13946 2.14100 2.15114 2.17772 2.23696 Alpha virt. eigenvalues -- 2.26976 2.27472 2.28756 2.30311 2.38768 Alpha virt. eigenvalues -- 2.43161 2.50644 2.58703 2.59019 2.60078 Alpha virt. eigenvalues -- 2.64918 2.66793 2.74641 2.74817 2.77114 Alpha virt. eigenvalues -- 2.86664 2.97097 2.97941 3.14779 3.41568 Alpha virt. eigenvalues -- 3.96191 4.07895 4.10606 4.12849 4.21620 Alpha virt. eigenvalues -- 4.31293 4.33912 4.49309 4.70871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999106 0.488626 -0.021203 -0.035804 -0.012493 0.501995 2 C 0.488626 5.028457 0.489209 -0.029728 -0.041320 -0.081035 3 C -0.021203 0.489209 4.905899 0.534336 -0.027476 -0.040620 4 C -0.035804 -0.029728 0.534336 4.849758 0.547923 -0.034877 5 C -0.012493 -0.041320 -0.027476 0.547923 4.861482 0.520985 6 C 0.501995 -0.081035 -0.040620 -0.034877 0.520985 5.040388 7 H -0.044468 0.354938 -0.042883 0.004315 0.000278 0.006041 8 H 0.003399 -0.039949 0.361894 -0.041870 0.004488 0.000792 9 H 0.000683 0.004244 -0.041092 0.361393 -0.041154 0.004677 10 H 0.003428 0.000732 0.004497 -0.040936 0.360329 -0.039914 11 H -0.040221 0.005887 0.000291 0.004790 -0.045359 0.351811 12 C 0.281895 -0.029899 0.006908 0.000057 0.004532 -0.042027 13 O -0.088643 -0.000848 0.001122 -0.000017 -0.000063 0.004377 14 H 0.005301 -0.000140 0.000002 0.000000 0.000001 0.000165 15 C -0.123048 0.010692 -0.000117 -0.000011 -0.000176 -0.010251 16 H 0.002452 -0.000334 -0.000005 0.000002 0.000082 0.000349 17 H 0.002442 -0.000333 -0.000005 0.000002 0.000082 0.000347 7 8 9 10 11 12 1 C -0.044468 0.003399 0.000683 0.003428 -0.040221 0.281895 2 C 0.354938 -0.039949 0.004244 0.000732 0.005887 -0.029899 3 C -0.042883 0.361894 -0.041092 0.004497 0.000291 0.006908 4 C 0.004315 -0.041870 0.361393 -0.040936 0.004790 0.000057 5 C 0.000278 0.004488 -0.041154 0.360329 -0.045359 0.004532 6 C 0.006041 0.000792 0.004677 -0.039914 0.351811 -0.042027 7 H 0.557205 -0.004619 -0.000152 0.000016 -0.000160 -0.010333 8 H -0.004619 0.575843 -0.005172 -0.000171 0.000017 -0.000136 9 H -0.000152 -0.005172 0.572069 -0.005250 -0.000175 0.000008 10 H 0.000016 -0.000171 -0.005250 0.581038 -0.005410 -0.000108 11 H -0.000160 0.000017 -0.000175 -0.005410 0.600508 -0.012712 12 C -0.010333 -0.000136 0.000008 -0.000108 -0.012712 4.557228 13 O 0.017191 0.000003 0.000000 0.000000 0.000048 0.581993 14 H -0.000018 0.000000 0.000000 0.000000 -0.000079 -0.019584 15 C 0.000769 0.000002 0.000000 0.000009 0.008147 0.309169 16 H -0.000021 0.000000 0.000000 -0.000005 0.001154 -0.016835 17 H -0.000021 0.000000 0.000000 -0.000005 0.001148 -0.016833 13 14 15 16 17 1 C -0.088643 0.005301 -0.123048 0.002452 0.002442 2 C -0.000848 -0.000140 0.010692 -0.000334 -0.000333 3 C 0.001122 0.000002 -0.000117 -0.000005 -0.000005 4 C -0.000017 0.000000 -0.000011 0.000002 0.000002 5 C -0.000063 0.000001 -0.000176 0.000082 0.000082 6 C 0.004377 0.000165 -0.010251 0.000349 0.000347 7 H 0.017191 -0.000018 0.000769 -0.000021 -0.000021 8 H 0.000003 0.000000 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000009 -0.000005 -0.000005 11 H 0.000048 -0.000079 0.008147 0.001154 0.001148 12 C 0.581993 -0.019584 0.309169 -0.016835 -0.016833 13 O 8.026739 0.007027 -0.093569 0.001437 0.001428 14 H 0.007027 0.533534 0.346326 -0.021973 -0.021963 15 C -0.093569 0.346326 5.398795 0.347799 0.347821 16 H 0.001437 -0.021973 0.347799 0.544118 -0.028809 17 H 0.001428 -0.021963 0.347821 -0.028809 0.544084 Mulliken atomic charges: 1 1 C 0.076553 2 C -0.159201 3 C -0.130759 4 C -0.119334 5 C -0.132141 6 C -0.183203 7 H 0.161920 8 H 0.145479 9 H 0.149920 10 H 0.141749 11 H 0.130316 12 C 0.406679 13 O -0.458226 14 H 0.171401 15 C -0.542355 16 H 0.170586 17 H 0.170614 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076553 2 C 0.002719 3 C 0.014720 4 C 0.030586 5 C 0.009608 6 C -0.052887 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.406679 13 O -0.458226 14 H 0.000000 15 C -0.029753 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.288702 2 C 0.000255 3 C -0.044338 4 C 0.035444 5 C -0.063935 6 C 0.021535 7 H 0.068733 8 H 0.022690 9 H 0.030275 10 H 0.021928 11 H 0.028596 12 C 0.969146 13 O -0.720149 14 H 0.003448 15 C -0.107944 16 H 0.011524 17 H 0.011494 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.288702 2 C 0.068988 3 C -0.021649 4 C 0.065719 5 C -0.042006 6 C 0.050131 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.969146 13 O -0.720149 14 H 0.000000 15 C -0.081477 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1237.0665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4150 Y= 2.3525 Z= 0.0001 Tot= 3.3714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0209 YY= -50.0886 ZZ= -54.0910 XY= -6.1128 XZ= -0.0038 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3793 YY= 1.3116 ZZ= -2.6909 XY= -6.1128 XZ= -0.0038 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2386 YYY= 0.0028 ZZZ= 0.0046 XYY= 9.7699 XXY= 12.1097 XXZ= -0.0075 XZZ= -8.5026 YZZ= -1.2608 YYZ= -0.0017 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1090.6525 YYYY= -403.8372 ZZZZ= -60.0548 XXXY= -20.5342 XXXZ= 0.1462 YYYX= -0.6469 YYYZ= -0.0340 ZZZX= 0.2118 ZZZY= -0.0374 XXYY= -265.1167 XXZZ= -209.3666 YYZZ= -83.4309 XXYZ= -0.0170 YYXZ= 0.0626 ZZXY= 1.9395 N-N= 4.004799980896D+02 E-N=-1.694997128086D+03 KE= 3.812186119168D+02 Exact polarizability: 115.179 1.346 91.465 -0.027 0.005 35.582 Approx polarizability: 176.137 12.613 161.097 -0.038 0.008 53.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001421854 0.000218980 -0.000006710 2 6 0.000125240 -0.000241661 -0.000000678 3 6 -0.000169062 -0.000357009 0.000000288 4 6 0.000272852 -0.000013164 -0.000000409 5 6 -0.000310385 0.000365630 0.000000561 6 6 0.000260071 0.000116274 0.000000177 7 1 0.000212906 0.000010435 0.000000347 8 1 -0.000016746 0.000172103 -0.000000021 9 1 -0.000209339 -0.000031335 0.000000197 10 1 0.000023828 -0.000164908 0.000000413 11 1 0.000040041 0.000164819 -0.000000074 12 6 0.003373141 0.000093625 0.000013919 13 8 -0.001891156 -0.000713006 0.000000369 14 1 -0.000180756 -0.000092655 0.000000694 15 6 -0.000249690 0.000454338 -0.000017601 16 1 0.000069692 0.000006092 -0.000063231 17 1 0.000071217 0.000011441 0.000071760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373141 RMS 0.000604943 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4799980896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 400.4799980896 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) = -384.894414354 A.U. after 10 cycles Convg = 0.7397D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10466608D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 80.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13352 -10.27523 -10.20578 -10.20376 -10.20209 Alpha occ. eigenvalues -- -10.20147 -10.19736 -10.19550 -10.19195 -1.03281 Alpha occ. eigenvalues -- -0.86268 -0.77390 -0.75406 -0.73221 -0.63061 Alpha occ. eigenvalues -- -0.61088 -0.55382 -0.51317 -0.46714 -0.45889 Alpha occ. eigenvalues -- -0.44987 -0.44432 -0.42951 -0.41216 -0.39404 Alpha occ. eigenvalues -- -0.37987 -0.36070 -0.35084 -0.34873 -0.26111 Alpha occ. eigenvalues -- -0.25759 -0.24660 Alpha virt. eigenvalues -- -0.05406 -0.00874 0.04052 0.08277 0.10991 Alpha virt. eigenvalues -- 0.14149 0.15118 0.15653 0.15990 0.17677 Alpha virt. eigenvalues -- 0.18416 0.19418 0.22040 0.26723 0.28944 Alpha virt. eigenvalues -- 0.30103 0.31799 0.34884 0.36676 0.47788 Alpha virt. eigenvalues -- 0.50857 0.51969 0.53090 0.53894 0.55430 Alpha virt. eigenvalues -- 0.56504 0.58342 0.58380 0.59706 0.59894 Alpha virt. eigenvalues -- 0.60789 0.61452 0.64642 0.66566 0.67128 Alpha virt. eigenvalues -- 0.69794 0.72857 0.74305 0.76974 0.81637 Alpha virt. eigenvalues -- 0.82514 0.82811 0.84461 0.85984 0.86703 Alpha virt. eigenvalues -- 0.89518 0.90561 0.92925 0.93913 0.95966 Alpha virt. eigenvalues -- 0.98535 1.02669 1.02868 1.05930 1.08564 Alpha virt. eigenvalues -- 1.13112 1.15788 1.18351 1.24518 1.28294 Alpha virt. eigenvalues -- 1.31171 1.32277 1.42263 1.42399 1.42662 Alpha virt. eigenvalues -- 1.44695 1.45968 1.47902 1.48303 1.50277 Alpha virt. eigenvalues -- 1.66864 1.68374 1.75911 1.76352 1.80040 Alpha virt. eigenvalues -- 1.83001 1.85981 1.88574 1.90360 1.93531 Alpha virt. eigenvalues -- 1.97198 1.99228 2.02680 2.04811 2.06195 Alpha virt. eigenvalues -- 2.13648 2.13821 2.14851 2.17690 2.23930 Alpha virt. eigenvalues -- 2.26852 2.27567 2.28522 2.30006 2.38906 Alpha virt. eigenvalues -- 2.43251 2.50733 2.58690 2.58857 2.59818 Alpha virt. eigenvalues -- 2.64779 2.66682 2.74352 2.74541 2.76948 Alpha virt. eigenvalues -- 2.86449 2.97577 2.97944 3.14752 3.41298 Alpha virt. eigenvalues -- 3.96557 4.07521 4.10329 4.12649 4.21941 Alpha virt. eigenvalues -- 4.31064 4.33707 4.49368 4.70688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006031 0.488816 -0.021681 -0.035662 -0.012378 0.502793 2 C 0.488816 5.024928 0.488135 -0.029951 -0.041391 -0.081457 3 C -0.021681 0.488135 4.905436 0.534718 -0.027047 -0.040535 4 C -0.035662 -0.029951 0.534718 4.854814 0.547985 -0.034668 5 C -0.012378 -0.041391 -0.027047 0.547985 4.867933 0.520546 6 C 0.502793 -0.081457 -0.040535 -0.034668 0.520546 5.041581 7 H -0.043145 0.355780 -0.041463 0.004178 0.000329 0.005876 8 H 0.003326 -0.038355 0.362052 -0.042849 0.004467 0.000807 9 H 0.000670 0.004352 -0.041499 0.359790 -0.043500 0.004800 10 H 0.003555 0.000711 0.004644 -0.043209 0.357983 -0.041166 11 H -0.038828 0.005996 0.000275 0.004841 -0.047355 0.350645 12 C 0.273665 -0.028947 0.006974 0.000077 0.004502 -0.041621 13 O -0.088442 -0.000309 0.001133 -0.000018 -0.000062 0.004331 14 H 0.005178 -0.000135 0.000002 0.000000 0.000001 0.000157 15 C -0.125852 0.010700 -0.000115 -0.000013 -0.000170 -0.010493 16 H 0.002753 -0.000337 -0.000005 0.000003 0.000083 0.000315 17 H 0.002744 -0.000336 -0.000005 0.000003 0.000082 0.000314 7 8 9 10 11 12 1 C -0.043145 0.003326 0.000670 0.003555 -0.038828 0.273665 2 C 0.355780 -0.038355 0.004352 0.000711 0.005996 -0.028947 3 C -0.041463 0.362052 -0.041499 0.004644 0.000275 0.006974 4 C 0.004178 -0.042849 0.359790 -0.043209 0.004841 0.000077 5 C 0.000329 0.004467 -0.043500 0.357983 -0.047355 0.004502 6 C 0.005876 0.000807 0.004800 -0.041166 0.350645 -0.041621 7 H 0.541039 -0.004444 -0.000153 0.000017 -0.000158 -0.009782 8 H -0.004444 0.572623 -0.005264 -0.000175 0.000017 -0.000133 9 H -0.000153 -0.005264 0.589418 -0.005548 -0.000179 0.000008 10 H 0.000017 -0.000175 -0.005548 0.603209 -0.005625 -0.000109 11 H -0.000158 0.000017 -0.000179 -0.005625 0.606464 -0.012746 12 C -0.009782 -0.000133 0.000008 -0.000109 -0.012746 4.559128 13 O 0.016965 0.000003 0.000000 0.000000 0.000049 0.583617 14 H -0.000018 0.000000 0.000000 0.000000 -0.000092 -0.019009 15 C 0.000767 0.000002 0.000000 0.000010 0.008335 0.309659 16 H -0.000021 0.000000 0.000000 -0.000005 0.001284 -0.017275 17 H -0.000021 0.000000 0.000000 -0.000005 0.001277 -0.017271 13 14 15 16 17 1 C -0.088442 0.005178 -0.125852 0.002753 0.002744 2 C -0.000309 -0.000135 0.010700 -0.000337 -0.000336 3 C 0.001133 0.000002 -0.000115 -0.000005 -0.000005 4 C -0.000018 0.000000 -0.000013 0.000003 0.000003 5 C -0.000062 0.000001 -0.000170 0.000083 0.000082 6 C 0.004331 0.000157 -0.010493 0.000315 0.000314 7 H 0.016965 -0.000018 0.000767 -0.000021 -0.000021 8 H 0.000003 0.000000 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000010 -0.000005 -0.000005 11 H 0.000049 -0.000092 0.008335 0.001284 0.001277 12 C 0.583617 -0.019009 0.309659 -0.017275 -0.017271 13 O 8.010439 0.006854 -0.092888 0.001416 0.001407 14 H 0.006854 0.517529 0.349095 -0.021410 -0.021399 15 C -0.092888 0.349095 5.401348 0.346370 0.346398 16 H 0.001416 -0.021410 0.346370 0.551239 -0.030067 17 H 0.001407 -0.021399 0.346398 -0.030067 0.551172 Mulliken atomic charges: 1 1 C 0.076458 2 C -0.158201 3 C -0.131018 4 C -0.120038 5 C -0.132007 6 C -0.182224 7 H 0.174253 8 H 0.147924 9 H 0.137105 10 H 0.125713 11 H 0.125804 12 C 0.409263 13 O -0.444496 14 H 0.183247 15 C -0.543152 16 H 0.165659 17 H 0.165709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076458 2 C 0.016052 3 C 0.016906 4 C 0.017067 5 C -0.006294 6 C -0.056420 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.409263 13 O -0.444496 14 H 0.000000 15 C -0.028537 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.269387 2 C -0.004461 3 C -0.038117 4 C 0.028066 5 C -0.061114 6 C 0.013594 7 H 0.077630 8 H 0.024464 9 H 0.019443 10 H 0.008536 11 H 0.026320 12 C 0.950111 13 O -0.696365 14 H 0.013340 15 C -0.108238 16 H 0.008095 17 H 0.008085 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.269387 2 C 0.073169 3 C -0.013654 4 C 0.047508 5 C -0.052578 6 C 0.039914 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.950111 13 O -0.696365 14 H 0.000000 15 C -0.078718 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1237.3569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8566 Y= 1.9062 Z= 0.0002 Tot= 2.6609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3018 YY= -50.1628 ZZ= -54.1264 XY= -6.2696 XZ= -0.0037 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2285 YY= 1.3676 ZZ= -2.5961 XY= -6.2696 XZ= -0.0037 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9155 YYY= -2.3155 ZZZ= 0.0046 XYY= 8.8183 XXY= 10.4552 XXZ= -0.0054 XZZ= -8.7608 YZZ= -1.5428 YYZ= -0.0018 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.5483 YYYY= -404.7900 ZZZZ= -60.1639 XXXY= -22.5665 XXXZ= 0.1445 YYYX= -1.8274 YYYZ= -0.0339 ZZZX= 0.2123 ZZZY= -0.0376 XXYY= -266.2099 XXZZ= -209.7781 YYZZ= -83.5761 XXYZ= -0.0159 YYXZ= 0.0634 ZZXY= 1.9133 N-N= 4.004799980896D+02 E-N=-1.694943177970D+03 KE= 3.812169109095D+02 Exact polarizability: 114.598 1.399 91.607 -0.027 0.005 35.630 Approx polarizability: 174.772 12.635 161.512 -0.037 0.008 53.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028662 0.000237381 -0.000007249 2 6 -0.000246720 -0.000116390 -0.000000403 3 6 0.000332399 -0.000147005 0.000000210 4 6 -0.000028479 -0.000029171 -0.000000251 5 6 -0.000282523 -0.000164638 0.000000649 6 6 0.000223749 -0.000071989 0.000000047 7 1 0.000148786 0.000036626 0.000000279 8 1 -0.000156767 0.000105338 -0.000000062 9 1 0.000006327 -0.000136248 0.000000033 10 1 0.000113988 0.000147020 0.000000320 11 1 -0.000177555 0.000081124 -0.000000050 12 6 0.000067239 -0.001766328 0.000014359 13 8 0.000253615 0.001501345 0.000000557 14 1 0.000022882 -0.000097011 0.000000313 15 6 -0.000282960 0.000442576 -0.000017834 16 1 0.000017018 -0.000013653 0.000143575 17 1 0.000017663 -0.000008974 -0.000134493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766328 RMS 0.000352771 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4799980896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 400.4799980896 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) = -384.897902872 A.U. after 10 cycles Convg = 0.7317D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10476871D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 80.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13450 -10.27548 -10.20340 -10.20326 -10.20116 Alpha occ. eigenvalues -- -10.19973 -10.19914 -10.19773 -10.18667 -1.03412 Alpha occ. eigenvalues -- -0.86234 -0.77280 -0.75372 -0.72916 -0.62993 Alpha occ. eigenvalues -- -0.61048 -0.55310 -0.51224 -0.46642 -0.45849 Alpha occ. eigenvalues -- -0.44886 -0.44080 -0.42920 -0.41246 -0.39073 Alpha occ. eigenvalues -- -0.37856 -0.36069 -0.35076 -0.34878 -0.26107 Alpha occ. eigenvalues -- -0.25748 -0.24753 Alpha virt. eigenvalues -- -0.05420 -0.00846 0.04110 0.08717 0.11401 Alpha virt. eigenvalues -- 0.14299 0.15486 0.16011 0.16128 0.18117 Alpha virt. eigenvalues -- 0.18263 0.19616 0.22331 0.26831 0.28991 Alpha virt. eigenvalues -- 0.29987 0.31881 0.34932 0.36759 0.47965 Alpha virt. eigenvalues -- 0.50920 0.52099 0.53133 0.54029 0.55467 Alpha virt. eigenvalues -- 0.56567 0.58402 0.58432 0.59978 0.60043 Alpha virt. eigenvalues -- 0.60775 0.61399 0.64699 0.66709 0.67310 Alpha virt. eigenvalues -- 0.69707 0.72816 0.74702 0.77050 0.81970 Alpha virt. eigenvalues -- 0.82207 0.82823 0.84308 0.85926 0.87363 Alpha virt. eigenvalues -- 0.89632 0.90732 0.92954 0.93997 0.96338 Alpha virt. eigenvalues -- 0.98624 1.02575 1.02981 1.05871 1.08599 Alpha virt. eigenvalues -- 1.13093 1.15981 1.18089 1.24545 1.28291 Alpha virt. eigenvalues -- 1.31174 1.32341 1.42299 1.42430 1.42728 Alpha virt. eigenvalues -- 1.44869 1.46010 1.47925 1.48341 1.50289 Alpha virt. eigenvalues -- 1.66824 1.68406 1.75772 1.76424 1.80063 Alpha virt. eigenvalues -- 1.83038 1.86067 1.88614 1.90415 1.93584 Alpha virt. eigenvalues -- 1.97264 1.99232 2.02833 2.04771 2.06181 Alpha virt. eigenvalues -- 2.13672 2.13865 2.14910 2.17858 2.24299 Alpha virt. eigenvalues -- 2.26978 2.27760 2.28611 2.30026 2.38927 Alpha virt. eigenvalues -- 2.43366 2.50921 2.58749 2.58781 2.59839 Alpha virt. eigenvalues -- 2.64786 2.66661 2.74377 2.74555 2.76971 Alpha virt. eigenvalues -- 2.86482 2.97298 2.97942 3.14768 3.41316 Alpha virt. eigenvalues -- 3.96424 4.07631 4.10310 4.12604 4.22303 Alpha virt. eigenvalues -- 4.31102 4.33705 4.49455 4.70711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001362 0.487595 -0.021945 -0.035620 -0.012670 0.503417 2 C 0.487595 5.033024 0.488310 -0.029619 -0.041255 -0.081868 3 C -0.021945 0.488310 4.913078 0.534468 -0.027212 -0.040565 4 C -0.035620 -0.029619 0.534468 4.854034 0.548616 -0.035210 5 C -0.012670 -0.041255 -0.027212 0.548616 4.860044 0.520099 6 C 0.503417 -0.081868 -0.040565 -0.035210 0.520099 5.035047 7 H -0.043949 0.353028 -0.044603 0.004366 0.000252 0.006210 8 H 0.003517 -0.041593 0.359760 -0.044021 0.004638 0.000769 9 H 0.000671 0.004346 -0.043412 0.359988 -0.041289 0.004773 10 H 0.003329 0.000755 0.004456 -0.041714 0.360623 -0.038005 11 H -0.038614 0.005731 0.000346 0.004652 -0.044021 0.353697 12 C 0.277079 -0.028741 0.006849 0.000099 0.004435 -0.041419 13 O -0.088606 -0.000592 0.001143 -0.000016 -0.000066 0.004357 14 H 0.005359 -0.000137 0.000002 0.000000 0.000000 0.000144 15 C -0.121459 0.010595 -0.000109 -0.000014 -0.000138 -0.009779 16 H 0.002100 -0.000340 -0.000005 0.000002 0.000089 0.000378 17 H 0.002092 -0.000339 -0.000004 0.000002 0.000088 0.000377 7 8 9 10 11 12 1 C -0.043949 0.003517 0.000671 0.003329 -0.038614 0.277079 2 C 0.353028 -0.041593 0.004346 0.000755 0.005731 -0.028741 3 C -0.044603 0.359760 -0.043412 0.004456 0.000346 0.006849 4 C 0.004366 -0.044021 0.359988 -0.041714 0.004652 0.000099 5 C 0.000252 0.004638 -0.041289 0.360623 -0.044021 0.004435 6 C 0.006210 0.000769 0.004773 -0.038005 0.353697 -0.041419 7 H 0.565770 -0.004793 -0.000156 0.000017 -0.000158 -0.010479 8 H -0.004793 0.598493 -0.005460 -0.000174 0.000017 -0.000138 9 H -0.000156 -0.005460 0.587547 -0.005309 -0.000175 0.000008 10 H 0.000017 -0.000174 -0.005309 0.575390 -0.005199 -0.000108 11 H -0.000158 0.000017 -0.000175 -0.005199 0.581747 -0.012064 12 C -0.010479 -0.000138 0.000008 -0.000108 -0.012064 4.555131 13 O 0.018182 0.000003 0.000000 0.000000 0.000051 0.580014 14 H -0.000018 0.000000 0.000000 0.000000 -0.000081 -0.020316 15 C 0.000776 0.000002 0.000000 0.000009 0.008102 0.318317 16 H -0.000022 0.000000 0.000000 -0.000004 0.001119 -0.017492 17 H -0.000022 0.000000 0.000000 -0.000004 0.001112 -0.017487 13 14 15 16 17 1 C -0.088606 0.005359 -0.121459 0.002100 0.002092 2 C -0.000592 -0.000137 0.010595 -0.000340 -0.000339 3 C 0.001143 0.000002 -0.000109 -0.000005 -0.000004 4 C -0.000016 0.000000 -0.000014 0.000002 0.000002 5 C -0.000066 0.000000 -0.000138 0.000089 0.000088 6 C 0.004357 0.000144 -0.009779 0.000378 0.000377 7 H 0.018182 -0.000018 0.000776 -0.000022 -0.000022 8 H 0.000003 0.000000 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000009 -0.000004 -0.000004 11 H 0.000051 -0.000081 0.008102 0.001119 0.001112 12 C 0.580014 -0.020316 0.318317 -0.017492 -0.017487 13 O 8.028524 0.006438 -0.092604 0.001452 0.001442 14 H 0.006438 0.521177 0.349577 -0.021222 -0.021210 15 C -0.092604 0.349577 5.381612 0.349185 0.349206 16 H 0.001452 -0.021222 0.349185 0.537196 -0.028147 17 H 0.001442 -0.021210 0.349206 -0.028147 0.537138 Mulliken atomic charges: 1 1 C 0.076342 2 C -0.158900 3 C -0.130556 4 C -0.120015 5 C -0.132235 6 C -0.182425 7 H 0.155597 8 H 0.128980 9 H 0.138469 10 H 0.145940 11 H 0.143738 12 C 0.406310 13 O -0.459723 14 H 0.180289 15 C -0.543278 16 H 0.175711 17 H 0.175757 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076342 2 C -0.003303 3 C -0.001576 4 C 0.018453 5 C 0.013705 6 C -0.038687 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.406310 13 O -0.459723 14 H 0.000000 15 C -0.011522 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.275242 2 C -0.005703 3 C -0.042851 4 C 0.029187 5 C -0.057925 6 C 0.017037 7 H 0.065500 8 H 0.008695 9 H 0.020582 10 H 0.025124 11 H 0.038528 12 C 0.960984 13 O -0.717254 14 H 0.012235 15 C -0.113879 16 H 0.017495 17 H 0.017486 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.275242 2 C 0.059797 3 C -0.034156 4 C 0.049769 5 C -0.032801 6 C 0.055565 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.960984 13 O -0.717254 14 H 0.000000 15 C -0.066662 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1237.2190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8691 Y= 2.7858 Z= 0.0003 Tot= 3.3547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3177 YY= -50.0209 ZZ= -54.0670 XY= -6.0113 XZ= -0.0037 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1509 YY= 1.4477 ZZ= -2.5985 XY= -6.0113 XZ= -0.0037 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9651 YYY= 2.3365 ZZZ= 0.0049 XYY= 8.5972 XXY= 14.0861 XXZ= -0.0054 XZZ= -8.8775 YZZ= -0.9726 YYZ= -0.0013 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.4931 YYYY= -403.4735 ZZZZ= -59.9726 XXXY= -20.8630 XXXZ= 0.1454 YYYX= 0.2834 YYYZ= -0.0344 ZZZX= 0.2121 ZZZY= -0.0375 XXYY= -265.2175 XXZZ= -209.4777 YYZZ= -83.2814 XXYZ= -0.0169 YYXZ= 0.0628 ZZXY= 1.9060 N-N= 4.004799980896D+02 E-N=-1.694993208815D+03 KE= 3.812182870307D+02 Exact polarizability: 114.672 1.212 91.517 -0.027 0.005 35.532 Approx polarizability: 174.889 12.238 161.149 -0.037 0.008 53.673 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043789 -0.000157839 -0.000007362 2 6 0.000323441 -0.000011919 -0.000000477 3 6 -0.000417831 0.000055784 0.000000480 4 6 0.000017165 0.000073517 -0.000000246 5 6 0.000276578 0.000176704 0.000000450 6 6 -0.000219566 0.000015007 0.000000162 7 1 -0.000089767 0.000067628 0.000000292 8 1 0.000143278 -0.000111431 -0.000000177 9 1 -0.000031576 0.000111331 0.000000052 10 1 -0.000127054 -0.000150120 0.000000383 11 1 0.000143632 -0.000057652 -0.000000138 12 6 0.000053600 0.001851553 0.000015451 13 8 -0.000361411 -0.001692892 -0.000000276 14 1 0.000010083 0.000108629 0.000000174 15 6 0.000432314 -0.000395503 -0.000017386 16 1 -0.000055386 0.000056096 -0.000112898 17 1 -0.000053711 0.000061108 0.000121518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851553 RMS 0.000381342 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4799980896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 400.4799980896 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) = -384.896058491 A.U. after 8 cycles Convg = 0.5229D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10473731D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 80.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13400 -10.27535 -10.20451 -10.20356 -10.20131 Alpha occ. eigenvalues -- -10.20061 -10.19853 -10.19660 -10.18931 -1.03346 Alpha occ. eigenvalues -- -0.86249 -0.77332 -0.75388 -0.73069 -0.63027 Alpha occ. eigenvalues -- -0.61066 -0.55344 -0.51268 -0.46677 -0.45866 Alpha occ. eigenvalues -- -0.44933 -0.44251 -0.42936 -0.41231 -0.39243 Alpha occ. eigenvalues -- -0.37922 -0.36071 -0.35080 -0.34879 -0.26109 Alpha occ. eigenvalues -- -0.25753 -0.24707 Alpha virt. eigenvalues -- -0.05413 -0.00858 0.04081 0.08532 0.11201 Alpha virt. eigenvalues -- 0.14221 0.15309 0.15847 0.16036 0.17884 Alpha virt. eigenvalues -- 0.18488 0.19361 0.22183 0.26780 0.28966 Alpha virt. eigenvalues -- 0.30045 0.31838 0.34906 0.36717 0.47878 Alpha virt. eigenvalues -- 0.50888 0.52035 0.53114 0.53960 0.55454 Alpha virt. eigenvalues -- 0.56537 0.58377 0.58410 0.59838 0.59957 Alpha virt. eigenvalues -- 0.60795 0.61419 0.64672 0.66636 0.67218 Alpha virt. eigenvalues -- 0.69751 0.72834 0.74503 0.77010 0.81910 Alpha virt. eigenvalues -- 0.82280 0.82824 0.84379 0.85946 0.87033 Alpha virt. eigenvalues -- 0.89563 0.90645 0.92951 0.93957 0.96147 Alpha virt. eigenvalues -- 0.98575 1.02721 1.02823 1.05902 1.08582 Alpha virt. eigenvalues -- 1.13102 1.15886 1.18218 1.24533 1.28296 Alpha virt. eigenvalues -- 1.31168 1.32310 1.42282 1.42416 1.42697 Alpha virt. eigenvalues -- 1.44784 1.45987 1.47916 1.48322 1.50282 Alpha virt. eigenvalues -- 1.66844 1.68390 1.75842 1.76389 1.80053 Alpha virt. eigenvalues -- 1.83020 1.86024 1.88594 1.90389 1.93558 Alpha virt. eigenvalues -- 1.97231 1.99230 2.02757 2.04792 2.06189 Alpha virt. eigenvalues -- 2.13661 2.13844 2.14881 2.17775 2.24115 Alpha virt. eigenvalues -- 2.26916 2.27663 2.28566 2.30017 2.38917 Alpha virt. eigenvalues -- 2.43308 2.50827 2.58722 2.58820 2.59828 Alpha virt. eigenvalues -- 2.64783 2.66672 2.74365 2.74549 2.76960 Alpha virt. eigenvalues -- 2.86466 2.97438 2.97943 3.14760 3.41308 Alpha virt. eigenvalues -- 3.96491 4.07581 4.10318 4.12626 4.22122 Alpha virt. eigenvalues -- 4.31083 4.33707 4.49412 4.70700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003649 0.488248 -0.021817 -0.035641 -0.012529 0.503134 2 C 0.488248 5.028854 0.488223 -0.029788 -0.041315 -0.081669 3 C -0.021817 0.488223 4.909158 0.534634 -0.027132 -0.040542 4 C -0.035641 -0.029788 0.534634 4.854358 0.548336 -0.034944 5 C -0.012529 -0.041315 -0.027132 0.548336 4.863881 0.520326 6 C 0.503134 -0.081669 -0.040542 -0.034944 0.520326 5.038227 7 H -0.043554 0.354496 -0.043008 0.004271 0.000291 0.006040 8 H 0.003420 -0.039948 0.360993 -0.043435 0.004551 0.000788 9 H 0.000671 0.004349 -0.042458 0.359890 -0.042394 0.004787 10 H 0.003440 0.000734 0.004549 -0.042458 0.359403 -0.039561 11 H -0.038732 0.005861 0.000311 0.004745 -0.045662 0.352253 12 C 0.275358 -0.028835 0.006911 0.000089 0.004466 -0.041522 13 O -0.088513 -0.000446 0.001138 -0.000017 -0.000064 0.004345 14 H 0.005268 -0.000136 0.000002 0.000000 0.000001 0.000150 15 C -0.123627 0.010649 -0.000112 -0.000013 -0.000154 -0.010137 16 H 0.002287 -0.000348 -0.000005 0.000002 0.000087 0.000430 17 H 0.002545 -0.000328 -0.000005 0.000002 0.000084 0.000265 7 8 9 10 11 12 1 C -0.043554 0.003420 0.000671 0.003440 -0.038732 0.275358 2 C 0.354496 -0.039948 0.004349 0.000734 0.005861 -0.028835 3 C -0.043008 0.360993 -0.042458 0.004549 0.000311 0.006911 4 C 0.004271 -0.043435 0.359890 -0.042458 0.004745 0.000089 5 C 0.000291 0.004551 -0.042394 0.359403 -0.045662 0.004466 6 C 0.006040 0.000788 0.004787 -0.039561 0.352253 -0.041522 7 H 0.553230 -0.004615 -0.000154 0.000017 -0.000158 -0.010120 8 H -0.004615 0.585384 -0.005361 -0.000175 0.000017 -0.000136 9 H -0.000154 -0.005361 0.588480 -0.005427 -0.000177 0.000008 10 H 0.000017 -0.000175 -0.005427 0.589101 -0.005408 -0.000108 11 H -0.000158 0.000017 -0.000177 -0.005408 0.593950 -0.012400 12 C -0.010120 -0.000136 0.000008 -0.000108 -0.012400 4.557048 13 O 0.017566 0.000003 0.000000 0.000000 0.000050 0.581800 14 H -0.000018 0.000000 0.000000 0.000000 -0.000087 -0.019666 15 C 0.000772 0.000002 0.000000 0.000009 0.008222 0.314099 16 H -0.000022 0.000000 0.000000 -0.000005 0.001192 -0.017594 17 H -0.000021 0.000000 0.000000 -0.000005 0.001199 -0.017178 13 14 15 16 17 1 C -0.088513 0.005268 -0.123627 0.002287 0.002545 2 C -0.000446 -0.000136 0.010649 -0.000348 -0.000328 3 C 0.001138 0.000002 -0.000112 -0.000005 -0.000005 4 C -0.000017 0.000000 -0.000013 0.000002 0.000002 5 C -0.000064 0.000001 -0.000154 0.000087 0.000084 6 C 0.004345 0.000150 -0.010137 0.000430 0.000265 7 H 0.017566 -0.000018 0.000772 -0.000022 -0.000021 8 H 0.000003 0.000000 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000009 -0.000005 -0.000005 11 H 0.000050 -0.000087 0.008222 0.001192 0.001199 12 C 0.581800 -0.019666 0.314099 -0.017594 -0.017178 13 O 8.019497 0.006647 -0.092750 0.001494 0.001366 14 H 0.006647 0.519369 0.349347 -0.022022 -0.020611 15 C -0.092750 0.349347 5.391354 0.345813 0.349721 16 H 0.001494 -0.022022 0.345813 0.554591 -0.029095 17 H 0.001366 -0.020611 0.349721 -0.029095 0.533856 Mulliken atomic charges: 1 1 C 0.076394 2 C -0.158599 3 C -0.130840 4 C -0.120030 5 C -0.132177 6 C -0.182370 7 H 0.164986 8 H 0.138511 9 H 0.137787 10 H 0.135893 11 H 0.134823 12 C 0.407780 13 O -0.452117 14 H 0.181755 15 C -0.543193 16 H 0.163194 17 H 0.178205 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076394 2 C 0.006386 3 C 0.007671 4 C 0.017757 5 C 0.003716 6 C -0.047547 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.407780 13 O -0.452117 14 H 0.000000 15 C -0.020040 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.272333 2 C -0.005091 3 C -0.040554 4 C 0.028666 5 C -0.059592 6 C 0.015310 7 H 0.071592 8 H 0.016624 9 H 0.020011 10 H 0.016879 11 H 0.032450 12 C 0.955558 13 O -0.706835 14 H 0.012774 15 C -0.111009 16 H 0.007244 17 H 0.018306 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.272333 2 C 0.066501 3 C -0.023930 4 C 0.048677 5 C -0.042713 6 C 0.047760 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.955558 13 O -0.706835 14 H 0.000000 15 C -0.072686 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1237.2857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8632 Y= 2.3460 Z= -0.1707 Tot= 3.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3091 YY= -50.0893 ZZ= -54.0969 XY= -6.1404 XZ= 0.0521 YZ= -0.0651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1893 YY= 1.4092 ZZ= -2.5985 XY= -6.1404 XZ= 0.0521 YZ= -0.0651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9455 YYY= 0.0105 ZZZ= -0.2473 XYY= 8.7115 XXY= 12.2707 XXZ= -0.7465 XZZ= -8.8182 YZZ= -1.2581 YYZ= -0.3385 XYZ= 0.1526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.5126 YYYY= -404.1013 ZZZZ= -60.0692 XXXY= -21.7153 XXXZ= 0.5818 YYYX= -0.7706 YYYZ= -0.3233 ZZZX= 0.3885 ZZZY= -0.2028 XXYY= -265.7009 XXZZ= -209.6284 YYZZ= -83.4281 XXYZ= -0.4282 YYXZ= 0.2962 ZZXY= 1.9105 N-N= 4.004799980896D+02 E-N=-1.694968403428D+03 KE= 3.812175806086D+02 Exact polarizability: 114.634 1.308 91.557 -0.029 0.055 35.581 Approx polarizability: 174.831 12.440 161.320 -0.011 0.084 53.736 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035061 0.000040435 -0.000006705 2 6 0.000040486 -0.000063089 0.000147658 3 6 -0.000043702 -0.000047222 0.000217213 4 6 -0.000008484 0.000021082 0.000162257 5 6 -0.000006264 0.000008058 0.000219196 6 6 0.000006247 -0.000028926 0.000192281 7 1 0.000033050 0.000064005 -0.000206833 8 1 -0.000012073 0.000009644 -0.000214492 9 1 -0.000012601 -0.000012839 -0.000208587 10 1 -0.000011416 -0.000016144 -0.000213847 11 1 -0.000013428 0.000000886 -0.000195343 12 6 0.000061531 0.000035462 -0.000308647 13 8 -0.000051221 -0.000080566 0.000591010 14 1 0.000015982 0.000007563 -0.000147653 15 6 0.000073042 0.000022224 -0.000143456 16 1 0.000093783 0.000135374 0.000073894 17 1 -0.000129871 -0.000095949 0.000042055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591010 RMS 0.000138950 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4799980896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 400.4799980896 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) = -384.896058836 A.U. after 8 cycles Convg = 0.9356D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 151 NOA= 32 NOB= 32 NVA= 119 NVB= 119 **** Warning!!: The largest alpha MO coefficient is 0.10473612D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 80.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13400 -10.27535 -10.20451 -10.20357 -10.20131 Alpha occ. eigenvalues -- -10.20061 -10.19854 -10.19661 -10.18930 -1.03346 Alpha occ. eigenvalues -- -0.86249 -0.77332 -0.75388 -0.73069 -0.63027 Alpha occ. eigenvalues -- -0.61066 -0.55344 -0.51268 -0.46677 -0.45866 Alpha occ. eigenvalues -- -0.44933 -0.44251 -0.42937 -0.41231 -0.39242 Alpha occ. eigenvalues -- -0.37922 -0.36071 -0.35080 -0.34879 -0.26109 Alpha occ. eigenvalues -- -0.25753 -0.24707 Alpha virt. eigenvalues -- -0.05413 -0.00859 0.04081 0.08532 0.11201 Alpha virt. eigenvalues -- 0.14221 0.15310 0.15846 0.16037 0.17883 Alpha virt. eigenvalues -- 0.18488 0.19362 0.22183 0.26780 0.28966 Alpha virt. eigenvalues -- 0.30045 0.31839 0.34906 0.36717 0.47878 Alpha virt. eigenvalues -- 0.50888 0.52035 0.53113 0.53961 0.55454 Alpha virt. eigenvalues -- 0.56537 0.58378 0.58409 0.59837 0.59957 Alpha virt. eigenvalues -- 0.60795 0.61419 0.64671 0.66635 0.67218 Alpha virt. eigenvalues -- 0.69751 0.72834 0.74504 0.77010 0.81910 Alpha virt. eigenvalues -- 0.82280 0.82823 0.84379 0.85946 0.87032 Alpha virt. eigenvalues -- 0.89562 0.90645 0.92951 0.93956 0.96148 Alpha virt. eigenvalues -- 0.98575 1.02720 1.02824 1.05902 1.08582 Alpha virt. eigenvalues -- 1.13102 1.15886 1.18218 1.24533 1.28296 Alpha virt. eigenvalues -- 1.31168 1.32310 1.42282 1.42416 1.42696 Alpha virt. eigenvalues -- 1.44784 1.45987 1.47915 1.48322 1.50281 Alpha virt. eigenvalues -- 1.66845 1.68390 1.75842 1.76389 1.80052 Alpha virt. eigenvalues -- 1.83020 1.86025 1.88594 1.90389 1.93558 Alpha virt. eigenvalues -- 1.97231 1.99230 2.02757 2.04792 2.06188 Alpha virt. eigenvalues -- 2.13661 2.13844 2.14881 2.17775 2.24115 Alpha virt. eigenvalues -- 2.26916 2.27663 2.28566 2.30017 2.38917 Alpha virt. eigenvalues -- 2.43309 2.50827 2.58722 2.58820 2.59827 Alpha virt. eigenvalues -- 2.64783 2.66672 2.74365 2.74549 2.76960 Alpha virt. eigenvalues -- 2.86466 2.97438 2.97943 3.14760 3.41308 Alpha virt. eigenvalues -- 3.96491 4.07580 4.10317 4.12626 4.22123 Alpha virt. eigenvalues -- 4.31083 4.33707 4.49412 4.70700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003645 0.488249 -0.021817 -0.035642 -0.012528 0.503133 2 C 0.488249 5.028854 0.488222 -0.029788 -0.041315 -0.081670 3 C -0.021817 0.488222 4.909162 0.534634 -0.027132 -0.040542 4 C -0.035642 -0.029788 0.534634 4.854362 0.548336 -0.034944 5 C -0.012528 -0.041315 -0.027132 0.548336 4.863884 0.520324 6 C 0.503133 -0.081670 -0.040542 -0.034944 0.520324 5.038226 7 H -0.043553 0.354496 -0.043008 0.004271 0.000291 0.006040 8 H 0.003420 -0.039948 0.360992 -0.043436 0.004551 0.000788 9 H 0.000671 0.004349 -0.042459 0.359889 -0.042395 0.004787 10 H 0.003440 0.000734 0.004549 -0.042459 0.359403 -0.039560 11 H -0.038731 0.005861 0.000311 0.004745 -0.045662 0.352253 12 C 0.275354 -0.028835 0.006911 0.000089 0.004466 -0.041523 13 O -0.088512 -0.000446 0.001138 -0.000017 -0.000064 0.004345 14 H 0.005268 -0.000136 0.000002 0.000000 0.000001 0.000150 15 C -0.123625 0.010648 -0.000112 -0.000013 -0.000154 -0.010137 16 H 0.002554 -0.000329 -0.000005 0.000002 0.000084 0.000266 17 H 0.002278 -0.000347 -0.000005 0.000002 0.000086 0.000429 7 8 9 10 11 12 1 C -0.043553 0.003420 0.000671 0.003440 -0.038731 0.275354 2 C 0.354496 -0.039948 0.004349 0.000734 0.005861 -0.028835 3 C -0.043008 0.360992 -0.042459 0.004549 0.000311 0.006911 4 C 0.004271 -0.043436 0.359889 -0.042459 0.004745 0.000089 5 C 0.000291 0.004551 -0.042395 0.359403 -0.045662 0.004466 6 C 0.006040 0.000788 0.004787 -0.039560 0.352253 -0.041523 7 H 0.553229 -0.004615 -0.000154 0.000017 -0.000158 -0.010120 8 H -0.004615 0.585392 -0.005361 -0.000175 0.000017 -0.000136 9 H -0.000154 -0.005361 0.588491 -0.005427 -0.000177 0.000008 10 H 0.000017 -0.000175 -0.005427 0.589106 -0.005408 -0.000108 11 H -0.000158 0.000017 -0.000177 -0.005408 0.593948 -0.012400 12 C -0.010120 -0.000136 0.000008 -0.000108 -0.012400 4.557051 13 O 0.017567 0.000003 0.000000 0.000000 0.000050 0.581798 14 H -0.000018 0.000000 0.000000 0.000000 -0.000087 -0.019668 15 C 0.000772 0.000002 0.000000 0.000009 0.008223 0.314103 16 H -0.000021 0.000000 0.000000 -0.000005 0.001206 -0.017184 17 H -0.000022 0.000000 0.000000 -0.000005 0.001186 -0.017591 13 14 15 16 17 1 C -0.088512 0.005268 -0.123625 0.002554 0.002278 2 C -0.000446 -0.000136 0.010648 -0.000329 -0.000347 3 C 0.001138 0.000002 -0.000112 -0.000005 -0.000005 4 C -0.000017 0.000000 -0.000013 0.000002 0.000002 5 C -0.000064 0.000001 -0.000154 0.000084 0.000086 6 C 0.004345 0.000150 -0.010137 0.000266 0.000429 7 H 0.017567 -0.000018 0.000772 -0.000021 -0.000022 8 H 0.000003 0.000000 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000009 -0.000005 -0.000005 11 H 0.000050 -0.000087 0.008223 0.001206 0.001186 12 C 0.581798 -0.019668 0.314103 -0.017184 -0.017591 13 O 8.019502 0.006647 -0.092749 0.001375 0.001484 14 H 0.006647 0.519331 0.349356 -0.020620 -0.022009 15 C -0.092749 0.349356 5.391340 0.349696 0.345837 16 H 0.001375 -0.020620 0.349696 0.533925 -0.029096 17 H 0.001484 -0.022009 0.345837 -0.029096 0.554536 Mulliken atomic charges: 1 1 C 0.076396 2 C -0.158598 3 C -0.130840 4 C -0.120031 5 C -0.132177 6 C -0.182367 7 H 0.164987 8 H 0.138505 9 H 0.137778 10 H 0.135889 11 H 0.134824 12 C 0.407784 13 O -0.452122 14 H 0.181783 15 C -0.543196 16 H 0.178151 17 H 0.163236 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076396 2 C 0.006388 3 C 0.007665 4 C 0.017747 5 C 0.003712 6 C -0.047544 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.407784 13 O -0.452122 14 H 0.000000 15 C -0.020026 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.272324 2 C -0.005093 3 C -0.040552 4 C 0.028662 5 C -0.059590 6 C 0.015308 7 H 0.071593 8 H 0.016620 9 H 0.020004 10 H 0.016876 11 H 0.032452 12 C 0.955555 13 O -0.706838 14 H 0.012796 15 C -0.111006 16 H 0.018309 17 H 0.007228 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.272324 2 C 0.066500 3 C -0.023933 4 C 0.048666 5 C -0.042714 6 C 0.047761 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.955555 13 O -0.706838 14 H 0.000000 15 C -0.072674 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1237.2859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8629 Y= 2.3460 Z= 0.1711 Tot= 3.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3093 YY= -50.0893 ZZ= -54.0968 XY= -6.1404 XZ= -0.0594 YZ= 0.0657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1891 YY= 1.4092 ZZ= -2.5983 XY= -6.1404 XZ= -0.0594 YZ= 0.0657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9419 YYY= 0.0108 ZZZ= 0.2568 XYY= 8.7112 XXY= 12.2707 XXZ= 0.7357 XZZ= -8.8192 YZZ= -1.2578 YYZ= 0.3355 XYZ= -0.1498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.5109 YYYY= -404.1013 ZZZZ= -60.0687 XXXY= -21.7154 XXXZ= -0.2920 YYYX= -0.7706 YYYZ= 0.2550 ZZZX= 0.0359 ZZZY= 0.1277 XXYY= -265.7025 XXZZ= -209.6285 YYZZ= -83.4278 XXYZ= 0.3954 YYXZ= -0.1701 ZZXY= 1.9101 N-N= 4.004799980896D+02 E-N=-1.694968398617D+03 KE= 3.812175829899D+02 Exact polarizability: 114.633 1.308 91.557 -0.025 -0.044 35.581 Approx polarizability: 174.830 12.440 161.320 -0.064 -0.068 53.736 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034127 0.000040065 -0.000007899 2 6 0.000040371 -0.000062888 -0.000148540 3 6 -0.000043869 -0.000047077 -0.000216530 4 6 -0.000008745 0.000021108 -0.000162765 5 6 -0.000006310 0.000007895 -0.000218097 6 6 0.000005871 -0.000029088 -0.000192075 7 1 0.000033090 0.000064059 0.000207404 8 1 -0.000011882 0.000009503 0.000214256 9 1 -0.000012276 -0.000012826 0.000208669 10 1 -0.000011277 -0.000016044 0.000214553 11 1 -0.000013335 0.000000731 0.000195157 12 6 0.000059669 0.000036738 0.000338443 13 8 -0.000050571 -0.000081208 -0.000590727 14 1 0.000016775 0.000007837 0.000148162 15 6 0.000073513 0.000021919 0.000108258 16 1 -0.000131436 -0.000100869 -0.000032605 17 1 0.000094539 0.000140145 -0.000065665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590727 RMS 0.000139728 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= 9.8020233122D-04 Isotropic polarizability= 80.60 Bohr**3. 1 2 3 1 0.114648D+03 2 0.130699D+01 0.915592D+02 3 -0.273216D-01 0.516560D-02 0.355806D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5835883978D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.9141419565D-03 Max difference in off-diagonal hyperpolarizabilities= 2.9502233601D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.267466D+03 K= 2 block: 1 2 1 -0.195830D+02 2 0.495172D+02 0.237621D+02 K= 3 block: 1 2 3 1 0.146476D+00 2 0.288450D-01 -0.139923D-03 3 -0.853199D+00 0.261041D+02 -0.392066D-01 Full mass-weighted force constant matrix: Low frequencies --- -2.1640 -0.0012 -0.0005 0.0004 6.7028 17.1526 Low frequencies --- 68.3557 155.1392 172.4660 Diagonal vibrational polarizability: 10.2917893 1.9600071 22.5774077 Diagonal vibrational hyperpolarizability: 64.7470555 6.5926419 0.0971857 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 -- 68.3390 155.1357 172.4600 Red. masses -- 4.0303 4.3726 1.0376 Frc consts -- 0.0111 0.0620 0.0182 IR Inten -- 3.2466 0.0456 0.2434 Raman Activ -- 1.5518 4.0527 0.0105 Depolar (P) -- 0.7500 0.7500 0.7496 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.28 0.00 0.00 0.02 2 6 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 0.00 3 6 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.01 4 6 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 0.00 5 6 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 0.01 6 6 0.00 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 0.02 7 1 0.00 0.00 0.23 0.00 0.00 0.30 0.00 0.00 0.00 8 1 0.00 0.00 0.31 0.00 0.00 -0.13 0.00 0.00 -0.02 9 1 0.00 0.00 0.03 0.00 0.00 -0.54 0.00 0.00 -0.01 10 1 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 0.01 11 1 0.00 0.00 -0.27 0.00 0.00 0.31 0.00 0.00 0.02 12 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 13 8 0.00 0.00 -0.27 0.00 0.00 -0.17 0.00 0.00 -0.03 14 1 0.00 0.00 0.36 0.00 0.00 -0.32 0.00 0.00 0.53 15 6 0.00 0.00 0.29 0.00 0.00 -0.12 0.00 0.00 0.00 16 1 0.11 -0.14 0.36 -0.17 0.02 -0.09 0.37 0.34 -0.33 17 1 -0.11 0.14 0.36 0.17 -0.02 -0.09 -0.37 -0.34 -0.32 4 5 6 A A A Frequencies -- 219.6775 366.1307 415.6260 Red. masses -- 3.8863 4.5018 2.9696 Frc consts -- 0.1105 0.3556 0.3022 IR Inten -- 4.8078 0.7943 0.0037 Raman Activ -- 0.1589 3.5990 0.0112 Depolar (P) -- 0.7368 0.2657 0.7500 Depolar (U) -- 0.8485 0.4199 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.02 -0.07 0.00 0.00 0.00 -0.03 2 6 0.10 -0.11 0.00 0.15 -0.02 0.00 0.00 0.00 0.23 3 6 0.11 0.06 0.00 0.18 0.04 0.00 0.00 0.00 -0.19 4 6 -0.02 0.12 0.00 0.19 0.03 0.00 0.00 0.00 -0.04 5 6 -0.13 0.04 0.00 0.11 -0.03 0.00 0.00 0.00 0.22 6 6 -0.11 -0.12 0.00 0.09 -0.09 0.00 0.00 0.00 -0.19 7 1 0.22 -0.17 0.00 0.26 -0.08 0.00 0.00 0.00 0.50 8 1 0.21 0.12 0.00 0.17 0.03 0.00 0.00 0.00 -0.39 9 1 -0.02 0.22 0.00 0.19 0.06 0.00 0.00 0.00 -0.08 10 1 -0.24 0.10 0.00 0.03 0.01 0.00 0.00 0.00 0.46 11 1 -0.19 -0.18 0.00 0.10 -0.08 0.00 0.00 0.00 -0.43 12 6 0.00 -0.05 0.00 -0.10 0.05 0.00 0.00 0.00 -0.05 13 8 -0.20 0.04 0.00 -0.24 0.11 0.00 0.00 0.00 0.01 14 1 0.18 0.35 0.00 -0.21 -0.31 0.00 0.00 0.00 0.05 15 6 0.24 0.13 0.00 -0.29 -0.03 0.00 0.00 0.00 0.01 16 1 0.36 0.09 0.00 -0.45 0.02 0.00 0.05 -0.04 0.03 17 1 0.36 0.09 0.00 -0.45 0.02 0.00 -0.05 0.04 0.03 7 8 9 A A A Frequencies -- 432.7986 466.2794 595.4222 Red. masses -- 3.4022 4.5538 4.3987 Frc consts -- 0.3755 0.5833 0.9188 IR Inten -- 0.0066 0.7236 25.6898 Raman Activ -- 0.3494 2.1254 2.4229 Depolar (P) -- 0.7500 0.5745 0.5871 Depolar (U) -- 0.8571 0.7297 0.7399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.08 0.12 0.00 -0.14 -0.03 0.00 2 6 0.00 0.00 -0.05 -0.04 0.19 0.00 0.03 0.05 0.00 3 6 0.00 0.00 -0.17 -0.02 0.07 0.00 0.06 0.05 0.00 4 6 0.00 0.00 0.22 0.13 -0.02 0.00 0.14 0.01 0.00 5 6 0.00 0.00 -0.09 0.15 0.00 0.00 -0.02 -0.12 0.00 6 6 0.00 0.00 -0.14 0.10 0.11 0.00 -0.04 -0.13 0.00 7 1 0.00 0.00 -0.20 -0.04 0.19 0.00 0.17 -0.03 0.00 8 1 0.00 0.00 -0.40 -0.15 -0.01 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.45 0.14 -0.11 0.00 0.13 0.07 0.00 10 1 0.00 0.00 -0.23 0.18 -0.01 0.00 -0.15 -0.05 0.00 11 1 0.00 0.00 -0.38 0.26 0.21 0.00 0.05 -0.07 0.00 12 6 0.00 0.00 0.20 -0.16 -0.19 0.00 -0.19 0.02 0.00 13 8 0.00 0.00 -0.08 -0.23 -0.18 0.00 0.21 -0.16 0.00 14 1 0.00 0.00 -0.22 0.00 0.35 0.00 -0.25 0.67 0.00 15 6 0.00 0.00 -0.02 0.12 -0.07 0.00 -0.13 0.28 0.00 16 1 -0.19 0.16 -0.09 0.39 -0.14 -0.01 0.10 0.21 -0.01 17 1 0.19 -0.16 -0.09 0.39 -0.14 0.01 0.09 0.22 0.01 10 11 12 A A A Frequencies -- 604.9450 632.3541 707.3292 Red. masses -- 2.5012 6.4022 1.9083 Frc consts -- 0.5393 1.5083 0.5625 IR Inten -- 8.7478 1.0572 26.1606 Raman Activ -- 0.8024 4.9311 0.5616 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.14 0.00 0.00 0.00 0.13 2 6 0.00 0.00 0.06 0.22 0.23 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 -0.08 0.26 -0.23 0.00 0.00 0.00 0.15 4 6 0.00 0.00 0.11 -0.01 -0.15 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 -0.09 -0.24 -0.24 0.00 0.00 0.00 0.15 6 6 0.00 0.00 0.08 -0.24 0.22 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 -0.14 0.06 0.31 0.00 0.00 0.00 -0.49 8 1 0.00 0.00 -0.33 0.13 -0.32 0.00 0.00 0.00 -0.16 9 1 0.00 0.00 0.08 -0.03 0.27 0.00 0.00 0.00 -0.58 10 1 0.00 0.00 -0.34 -0.07 -0.33 0.00 0.00 0.00 -0.18 11 1 0.00 0.00 -0.11 -0.10 0.30 0.00 0.00 0.00 -0.53 12 6 0.00 0.00 -0.27 0.03 0.00 0.00 0.00 0.00 -0.02 13 8 0.00 0.00 0.08 -0.04 0.03 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.29 0.03 -0.05 0.00 0.00 0.00 0.02 15 6 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 16 1 0.32 -0.36 0.16 -0.01 -0.01 0.00 0.03 -0.04 0.02 17 1 -0.32 0.36 0.16 -0.01 -0.01 0.00 -0.03 0.04 0.02 13 14 15 A A A Frequencies -- 743.5886 779.5153 866.7567 Red. masses -- 5.0789 1.6704 1.2482 Frc consts -- 1.6546 0.5980 0.5525 IR Inten -- 0.5569 28.9954 0.1596 Raman Activ -- 10.2823 0.9015 4.9870 Depolar (P) -- 0.1251 0.7500 0.7500 Depolar (U) -- 0.2223 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 0.00 0.00 0.00 -0.17 0.00 0.00 0.01 2 6 -0.09 0.18 0.00 0.00 0.00 0.08 0.00 0.00 -0.07 3 6 -0.10 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 4 6 0.22 0.01 0.00 0.00 0.00 0.11 0.00 0.00 -0.02 5 6 -0.08 -0.23 0.00 0.00 0.00 0.01 0.00 0.00 0.07 6 6 -0.07 -0.21 0.00 0.00 0.00 0.10 0.00 0.00 0.08 7 1 0.08 0.10 0.00 0.00 0.00 -0.06 0.00 0.00 0.42 8 1 -0.35 0.05 0.00 0.00 0.00 -0.51 0.00 0.00 0.56 9 1 0.22 0.02 0.00 0.00 0.00 -0.47 0.00 0.00 0.10 10 1 -0.37 -0.09 0.00 0.00 0.00 -0.59 0.00 0.00 -0.45 11 1 0.07 -0.12 0.00 0.00 0.00 -0.17 0.00 0.00 -0.52 12 6 0.10 0.09 0.00 0.00 0.00 0.04 0.00 0.00 0.00 13 8 0.04 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.22 -0.45 0.00 0.00 0.00 -0.09 0.00 0.00 -0.01 15 6 0.14 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.00 16 1 0.00 -0.14 0.01 -0.11 0.14 -0.05 0.00 0.00 0.00 17 1 0.00 -0.14 -0.01 0.11 -0.14 -0.05 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 945.4946 966.6534 984.3859 Red. masses -- 1.3469 2.2392 1.3431 Frc consts -- 0.7094 1.2328 0.7668 IR Inten -- 2.0673 30.7925 0.3494 Raman Activ -- 1.6776 3.1297 0.0159 Depolar (P) -- 0.7500 0.1335 0.7499 Depolar (U) -- 0.8571 0.2355 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.06 0.02 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.06 0.01 -0.06 0.00 0.00 0.00 -0.10 3 6 0.00 0.00 0.04 0.06 -0.06 0.00 0.00 0.00 0.04 4 6 0.00 0.00 -0.10 -0.02 0.02 0.00 0.00 0.00 0.07 5 6 0.00 0.00 -0.04 0.01 0.03 0.00 0.00 0.00 -0.10 6 6 0.00 0.00 0.11 0.01 -0.02 0.00 0.00 0.00 0.06 7 1 0.00 0.00 -0.38 0.01 -0.07 0.00 0.00 0.00 0.54 8 1 0.00 0.00 -0.19 0.16 0.00 0.00 0.00 0.00 -0.21 9 1 0.00 0.00 0.55 -0.02 0.10 0.00 0.00 0.00 -0.40 10 1 0.00 0.00 0.26 0.00 0.04 0.00 0.00 0.00 0.58 11 1 0.00 0.00 -0.63 0.06 0.02 0.00 0.00 0.00 -0.38 12 6 0.00 0.00 -0.01 -0.14 0.13 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.06 0.10 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.06 -0.20 0.42 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.02 -0.03 -0.20 0.00 0.00 0.00 -0.01 16 1 -0.06 0.09 -0.03 0.48 -0.29 -0.05 0.02 -0.03 0.01 17 1 0.06 -0.09 -0.03 0.48 -0.29 0.05 -0.02 0.03 0.01 19 20 21 A A A Frequencies -- 1009.2768 1018.9335 1053.1228 Red. masses -- 1.2792 6.1670 2.5006 Frc consts -- 0.7677 3.7724 1.6340 IR Inten -- 0.4041 0.8361 3.4199 Raman Activ -- 0.2028 21.7947 19.0477 Depolar (P) -- 0.7500 0.1030 0.1168 Depolar (U) -- 0.8571 0.1867 0.2092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 2 6 0.00 0.00 0.08 0.16 0.37 0.00 0.06 -0.04 0.00 3 6 0.00 0.00 -0.10 0.03 -0.06 0.00 -0.05 0.21 0.00 4 6 0.00 0.00 0.07 -0.37 -0.03 0.00 -0.15 -0.02 0.00 5 6 0.00 0.00 -0.05 0.02 0.07 0.00 -0.03 -0.21 0.00 6 6 0.00 0.00 0.01 0.21 -0.34 0.00 0.05 0.06 0.00 7 1 0.00 0.00 -0.51 0.12 0.41 0.00 0.37 -0.20 0.00 8 1 0.00 0.00 0.60 -0.03 -0.08 0.00 0.24 0.42 0.00 9 1 0.00 0.00 -0.46 -0.38 -0.04 0.00 -0.17 -0.03 0.00 10 1 0.00 0.00 0.32 -0.03 0.08 0.00 0.30 -0.39 0.00 11 1 0.00 0.00 -0.14 0.12 -0.42 0.00 0.30 0.21 0.00 12 6 0.00 0.00 -0.02 -0.01 0.00 0.00 0.02 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.00 0.00 -0.05 0.02 -0.05 0.00 -0.10 0.17 0.00 15 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.05 -0.01 0.00 16 1 -0.05 0.07 -0.02 -0.02 0.01 0.00 0.09 -0.02 -0.02 17 1 0.05 -0.07 -0.02 -0.02 0.01 0.00 0.09 -0.02 0.02 22 23 24 A A A Frequencies -- 1058.2761 1100.5090 1116.1133 Red. masses -- 1.8550 2.1429 1.5404 Frc consts -- 1.2240 1.5291 1.1306 IR Inten -- 1.4313 0.9251 5.1402 Raman Activ -- 2.0198 8.5821 0.7733 Depolar (P) -- 0.7500 0.2029 0.5574 Depolar (U) -- 0.8571 0.3373 0.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.22 0.01 0.00 0.02 -0.05 0.00 2 6 0.00 0.00 0.03 -0.03 0.04 0.00 0.09 0.05 0.00 3 6 0.00 0.00 -0.01 -0.05 0.02 0.00 -0.06 0.04 0.00 4 6 0.00 0.00 0.00 0.05 0.02 0.00 0.02 -0.08 0.00 5 6 0.00 0.00 0.00 -0.07 -0.04 0.00 0.04 0.07 0.00 6 6 0.00 0.00 0.02 0.02 -0.05 0.00 -0.11 0.03 0.00 7 1 0.00 0.00 -0.18 -0.44 0.26 0.00 0.45 -0.13 0.00 8 1 0.00 0.00 0.06 -0.18 -0.07 0.00 -0.32 -0.12 0.00 9 1 0.00 0.00 -0.02 0.05 0.10 0.00 0.05 -0.53 0.00 10 1 0.00 0.00 0.03 -0.32 0.08 0.00 0.20 0.00 0.00 11 1 0.00 0.00 -0.14 -0.13 -0.16 0.00 -0.44 -0.18 0.00 12 6 0.00 0.00 0.21 0.11 -0.06 0.00 0.02 0.00 0.00 13 8 0.00 0.00 -0.04 -0.04 0.02 0.00 0.01 0.03 0.00 14 1 0.00 0.00 0.32 -0.28 0.51 0.00 -0.09 0.18 0.00 15 6 0.00 0.00 -0.16 -0.13 -0.02 0.00 -0.03 -0.02 0.00 16 1 0.31 -0.51 0.15 0.20 -0.02 -0.06 0.09 -0.03 -0.02 17 1 -0.31 0.51 0.15 0.20 -0.02 0.06 0.09 -0.03 0.02 25 26 27 A A A Frequencies -- 1194.1000 1211.3269 1289.6618 Red. masses -- 1.1057 1.1456 3.6021 Frc consts -- 0.9289 0.9904 3.5298 IR Inten -- 0.6101 14.9787 184.0509 Raman Activ -- 7.6879 4.7081 29.1062 Depolar (P) -- 0.7476 0.4476 0.2481 Depolar (U) -- 0.8556 0.6184 0.3975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.27 -0.06 0.00 2 6 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.07 0.03 0.00 3 6 -0.04 -0.03 0.00 0.03 0.03 0.00 0.07 -0.05 0.00 4 6 0.00 0.07 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 5 6 0.03 -0.02 0.00 0.06 -0.02 0.00 0.06 0.06 0.00 6 6 0.01 0.00 0.00 -0.06 -0.03 0.00 -0.05 -0.02 0.00 7 1 0.22 -0.12 0.00 -0.41 0.22 0.00 0.03 -0.02 0.00 8 1 -0.47 -0.31 0.00 0.29 0.20 0.00 0.29 0.09 0.00 9 1 -0.04 0.68 0.00 0.00 0.08 0.00 0.00 0.06 0.00 10 1 0.34 -0.18 0.00 0.54 -0.26 0.00 0.33 -0.07 0.00 11 1 -0.06 -0.05 0.00 -0.45 -0.28 0.00 0.31 0.22 0.00 12 6 0.01 0.00 0.00 -0.03 0.01 0.00 0.32 -0.13 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 14 1 -0.01 0.02 0.00 0.02 -0.02 0.00 -0.26 0.50 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 -0.02 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.07 0.15 -0.14 17 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.07 0.15 0.14 28 29 30 A A A Frequencies -- 1349.9286 1368.4758 1413.2555 Red. masses -- 1.7982 3.1691 1.3167 Frc consts -- 1.9307 3.4967 1.5494 IR Inten -- 6.6126 2.8555 42.7335 Raman Activ -- 0.7952 1.2944 4.5421 Depolar (P) -- 0.2948 0.7416 0.7495 Depolar (U) -- 0.4554 0.8516 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.21 0.00 -0.01 0.10 0.00 0.01 -0.01 0.00 2 6 0.00 -0.03 0.00 0.21 -0.08 0.00 0.01 -0.01 0.00 3 6 -0.07 -0.07 0.00 -0.13 -0.07 0.00 0.01 0.01 0.00 4 6 0.00 0.03 0.00 -0.02 0.21 0.00 0.00 0.01 0.00 5 6 0.08 -0.06 0.00 0.14 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.01 -0.04 0.00 -0.19 -0.10 0.00 0.01 0.00 0.00 7 1 0.42 -0.25 0.00 -0.44 0.26 0.00 -0.07 0.03 0.00 8 1 0.40 0.23 0.00 -0.15 -0.08 0.00 -0.09 -0.05 0.00 9 1 0.00 0.15 0.00 0.02 -0.43 0.00 0.00 -0.07 0.00 10 1 -0.35 0.15 0.00 0.08 -0.03 0.00 0.03 -0.02 0.00 11 1 -0.43 -0.31 0.00 0.46 0.32 0.00 0.03 0.02 0.00 12 6 0.04 -0.02 0.00 0.01 0.00 0.00 -0.05 0.02 0.00 13 8 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 14 1 -0.03 0.12 0.00 0.02 -0.06 0.00 -0.09 0.49 0.00 15 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.09 -0.12 0.00 16 1 -0.07 0.06 -0.03 0.03 -0.02 0.01 -0.39 0.38 -0.23 17 1 -0.07 0.06 0.03 0.03 -0.02 -0.01 -0.39 0.38 0.23 31 32 33 A A A Frequencies -- 1495.4970 1500.2077 1508.9889 Red. masses -- 2.2345 1.0601 1.0481 Frc consts -- 2.9444 1.4058 1.4062 IR Inten -- 18.2601 8.8978 9.4364 Raman Activ -- 1.3445 10.8876 21.7059 Depolar (P) -- 0.3700 0.7484 0.7500 Depolar (U) -- 0.5401 0.8561 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.18 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.28 0.29 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 9 1 -0.05 0.64 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 10 1 -0.37 0.28 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.08 0.19 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 12 6 -0.04 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 13 8 0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 14 1 -0.02 0.08 0.00 -0.08 0.41 0.00 0.00 0.00 0.73 15 6 0.01 -0.01 0.00 0.05 0.02 0.00 0.00 0.00 -0.06 16 1 -0.07 -0.02 0.02 -0.33 -0.40 0.37 -0.48 0.02 0.06 17 1 -0.07 -0.02 -0.02 -0.33 -0.40 -0.37 0.48 -0.02 0.06 34 35 36 A A A Frequencies -- 1540.2971 1639.0688 1659.0802 Red. masses -- 2.1748 5.4182 5.4667 Frc consts -- 3.0401 8.5763 8.8656 IR Inten -- 0.9034 7.8025 20.3567 Raman Activ -- 1.5906 7.3255 79.6321 Depolar (P) -- 0.3276 0.5832 0.5110 Depolar (U) -- 0.4935 0.7367 0.6763 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.00 0.02 -0.28 0.00 0.19 0.04 0.00 2 6 -0.08 0.10 0.00 -0.13 0.17 0.00 -0.29 0.04 0.00 3 6 -0.10 -0.12 0.00 -0.01 -0.19 0.00 0.28 0.10 0.00 4 6 0.10 0.02 0.00 -0.04 0.36 0.00 -0.14 -0.03 0.00 5 6 -0.10 0.09 0.00 0.10 -0.21 0.00 0.27 -0.04 0.00 6 6 -0.07 -0.10 0.00 0.09 0.19 0.00 -0.28 -0.11 0.00 7 1 0.41 -0.14 0.00 0.27 -0.04 0.00 0.27 -0.26 0.00 8 1 0.43 0.22 0.00 0.18 -0.08 0.00 -0.26 -0.27 0.00 9 1 0.12 -0.01 0.00 0.01 -0.53 0.00 -0.16 0.01 0.00 10 1 0.43 -0.16 0.00 -0.28 -0.05 0.00 -0.24 0.23 0.00 11 1 0.43 0.22 0.00 -0.33 -0.07 0.00 0.31 0.28 0.00 12 6 -0.04 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.03 0.00 13 8 0.00 0.00 0.00 0.03 0.04 0.00 0.01 0.02 0.00 14 1 0.00 0.02 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.05 -0.01 0.02 0.02 0.04 -0.03 -0.02 0.01 0.00 17 1 -0.05 -0.01 -0.02 0.02 0.04 0.03 -0.02 0.01 0.00 37 38 39 A A A Frequencies -- 1779.2373 3054.1158 3113.6608 Red. masses -- 10.7222 1.0382 1.1000 Frc consts -- 19.9988 5.7058 6.2831 IR Inten -- 160.7612 2.8364 10.0247 Raman Activ -- 44.1059 102.8981 47.9152 Depolar (P) -- 0.2479 0.0081 0.7500 Depolar (U) -- 0.3973 0.0161 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.06 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 12 6 0.29 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.20 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.29 0.00 -0.36 -0.11 0.00 0.00 0.00 0.02 15 6 -0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.00 0.09 16 1 0.00 -0.18 0.10 0.12 0.36 0.53 -0.14 -0.41 -0.56 17 1 0.00 -0.18 -0.10 0.12 0.36 -0.53 0.13 0.40 -0.56 40 41 42 A A A Frequencies -- 3169.9377 3184.9796 3195.0643 Red. masses -- 1.1013 1.0853 1.0889 Frc consts -- 6.5203 6.4868 6.5492 IR Inten -- 11.8926 0.0952 10.0677 Raman Activ -- 94.4187 47.1544 115.4582 Depolar (P) -- 0.5717 0.7255 0.7441 Depolar (U) -- 0.7275 0.8409 0.8533 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 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 4 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.05 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 7 1 0.00 0.00 0.00 -0.04 -0.09 0.00 -0.07 -0.13 0.00 8 1 0.00 0.00 0.00 -0.26 0.40 0.00 -0.36 0.55 0.00 9 1 0.00 0.00 0.00 0.65 0.04 0.00 0.13 0.00 0.00 10 1 0.01 0.02 0.00 -0.24 -0.48 0.00 0.28 0.55 0.00 11 1 0.02 -0.03 0.00 -0.11 0.17 0.00 0.20 -0.31 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.89 0.26 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 15 6 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.14 0.21 0.00 0.00 0.01 0.00 -0.01 -0.01 17 1 0.04 0.14 -0.21 0.00 0.00 -0.01 0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 3205.2591 3214.1149 3225.9640 Red. masses -- 1.0926 1.0954 1.0929 Frc consts -- 6.6136 6.6672 6.7009 IR Inten -- 27.3544 14.9733 5.4055 Raman Activ -- 68.5476 168.3503 109.5123 Depolar (P) -- 0.3364 0.1050 0.1506 Depolar (U) -- 0.5035 0.1901 0.2617 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 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.07 0.00 3 6 -0.02 0.04 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 4 6 -0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 6 6 -0.03 0.04 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 7 1 0.08 0.16 0.00 0.07 0.13 0.00 0.44 0.85 0.00 8 1 0.26 -0.41 0.00 0.09 -0.14 0.00 -0.15 0.22 0.00 9 1 0.63 0.04 0.00 0.37 0.02 0.00 -0.09 -0.01 0.00 10 1 0.04 0.09 0.00 0.25 0.50 0.00 -0.03 -0.05 0.00 11 1 0.30 -0.47 0.00 -0.39 0.59 0.00 0.02 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 490.309571490.872241969.94796 X 0.99932 -0.03689 0.00035 Y 0.03689 0.99932 -0.00020 Z -0.00034 0.00021 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) 0.17665 0.05810 0.04397 Rotational constants (GHZ): 3.68082 1.21053 0.91614 Zero-point vibrational energy 363613.0 (Joules/Mol) 86.90559 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.32 223.21 248.13 316.07 526.78 (Kelvin) 597.99 622.70 670.87 856.68 870.38 909.82 1017.69 1069.86 1121.55 1247.07 1360.35 1390.80 1416.31 1452.12 1466.02 1515.21 1522.62 1583.39 1605.84 1718.04 1742.83 1855.53 1942.24 1968.93 2033.36 2151.68 2158.46 2171.10 2216.14 2358.25 2387.04 2559.92 4394.19 4479.86 4560.83 4582.47 4596.98 4611.65 4624.39 4641.44 Zero-point correction= 0.138493 (Hartree/Particle) Thermal correction to Energy= 0.146273 Thermal correction to Enthalpy= 0.147218 Thermal correction to Gibbs Free Energy= 0.105864 Sum of electronic and zero-point Energies= -384.757502 Sum of electronic and thermal Energies= -384.749722 Sum of electronic and thermal Enthalpies= -384.748778 Sum of electronic and thermal Free Energies= -384.790131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.788 29.509 87.035 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.756 Vibrational 90.011 23.548 18.017 Vibration 1 0.598 1.969 4.201 Vibration 2 0.620 1.897 2.608 Vibration 3 0.626 1.876 2.409 Vibration 4 0.647 1.811 1.962 Vibration 5 0.739 1.542 1.096 Vibration 6 0.779 1.436 0.907 Vibration 7 0.794 1.399 0.850 Vibration 8 0.824 1.325 0.748 Vibration 9 0.953 1.042 0.458 Vibration 10 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.202259D-48 -48.694092 -112.122290 Total V=0 0.101877D+16 15.008075 34.557369 Vib (Bot) 0.910625D-62 -62.040660 -142.853900 Vib (Bot) 1 0.301861D+01 0.479807 1.104796 Vib (Bot) 2 0.130507D+01 0.115635 0.266260 Vib (Bot) 3 0.116759D+01 0.067292 0.154945 Vib (Bot) 4 0.900549D+00 -0.045492 -0.104750 Vib (Bot) 5 0.498560D+00 -0.302282 -0.696031 Vib (Bot) 6 0.423878D+00 -0.372759 -0.858310 Vib (Bot) 7 0.401706D+00 -0.396092 -0.912035 Vib (Bot) 8 0.362877D+00 -0.440241 -1.013692 Vib (Bot) 9 0.251960D+00 -0.598669 -1.378486 Vib (Bot) 10 0.245576D+00 -0.609815 -1.404150 Vib (V=0) 0.458676D+02 1.661506 3.825760 Vib (V=0) 1 0.355974D+01 0.551418 1.269687 Vib (V=0) 2 0.189758D+01 0.278199 0.640578 Vib (V=0) 3 0.177015D+01 0.248009 0.571063 Vib (V=0) 4 0.153004D+01 0.184704 0.425296 Vib (V=0) 5 0.120609D+01 0.081380 0.187383 Vib (V=0) 6 0.115549D+01 0.062768 0.144528 Vib (V=0) 7 0.114138D+01 0.057430 0.132238 Vib (V=0) 8 0.111780D+01 0.048365 0.111364 Vib (V=0) 9 0.105990D+01 0.025263 0.058171 Vib (V=0) 10 0.105705D+01 0.024097 0.055484 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517058D+08 7.713539 17.761080 Rotational 0.429565D+06 5.633029 12.970529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052744 -0.000006576 -0.000007304 2 6 0.000074561 -0.000000880 -0.000000442 3 6 0.000014688 -0.000062625 0.000000345 4 6 -0.000022444 0.000004326 -0.000000247 5 6 -0.000010042 -0.000001034 0.000000552 6 6 0.000027942 -0.000011155 0.000000101 7 1 -0.000035326 0.000063668 0.000000285 8 1 -0.000015332 -0.000004637 -0.000000117 9 1 0.000003392 -0.000018121 0.000000043 10 1 0.000007452 -0.000018974 0.000000353 11 1 -0.000007500 -0.000010662 -0.000000094 12 6 0.000002382 0.000069463 0.000014902 13 8 0.000039224 -0.000086640 0.000000142 14 1 0.000003422 0.000018061 0.000000244 15 6 0.000019428 0.000079322 -0.000017617 16 1 -0.000022858 -0.000008598 0.000012291 17 1 -0.000026246 -0.000004938 -0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086640 RMS 0.000029198 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000053( 1) -0.000007( 18) -0.000007( 35) 2 C 0.000075( 2) -0.000001( 19) 0.000000( 36) 3 C 0.000015( 3) -0.000063( 20) 0.000000( 37) 4 C -0.000022( 4) 0.000004( 21) 0.000000( 38) 5 C -0.000010( 5) -0.000001( 22) 0.000001( 39) 6 C 0.000028( 6) -0.000011( 23) 0.000000( 40) 7 H -0.000035( 7) 0.000064( 24) 0.000000( 41) 8 H -0.000015( 8) -0.000005( 25) 0.000000( 42) 9 H 0.000003( 9) -0.000018( 26) 0.000000( 43) 10 H 0.000007( 10) -0.000019( 27) 0.000000( 44) 11 H -0.000007( 11) -0.000011( 28) 0.000000( 45) 12 C 0.000002( 12) 0.000069( 29) 0.000015( 46) 13 O 0.000039( 13) -0.000087( 30) 0.000000( 47) 14 H 0.000003( 14) 0.000018( 31) 0.000000( 48) 15 C 0.000019( 15) 0.000079( 32) -0.000018( 49) 16 H -0.000023( 16) -0.000009( 33) 0.000012( 50) 17 H -0.000026( 17) -0.000005( 34) -0.000003( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000086640 RMS 0.000029198 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 --- 0.00080 0.00122 0.00496 0.00660 0.01505 Eigenvalues --- 0.02115 0.02159 0.03091 0.03455 0.04031 Eigenvalues --- 0.05339 0.05394 0.05964 0.06258 0.07633 Eigenvalues --- 0.07948 0.08373 0.09908 0.10300 0.10867 Eigenvalues --- 0.13328 0.13969 0.17695 0.18616 0.19266 Eigenvalues --- 0.22067 0.23759 0.26568 0.31289 0.31896 Eigenvalues --- 0.41822 0.47622 0.60253 0.68747 0.72194 Eigenvalues --- 0.76097 0.83496 0.85805 0.90430 0.99843 Eigenvalues --- 1.08733 1.12394 1.28052 1.28235 1.60119 Angle between quadratic step and forces= 79.53 degrees. Linear search not attempted -- first point. TrRot= 0.000023 -0.000069 0.000079 -0.000001 0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.13081 -0.00005 0.00000 0.00037 0.00039 -0.13041 Y1 -0.37887 -0.00001 0.00000 -0.00031 -0.00038 -0.37925 Z1 0.00019 -0.00001 0.00000 0.00003 0.00011 0.00030 X2 2.52230 0.00007 0.00000 0.00043 0.00045 2.52276 Y2 -0.37128 0.00000 0.00000 0.00002 -0.00005 -0.37132 Z2 -0.00049 0.00000 0.00000 -0.00016 -0.00009 -0.00058 X3 3.85060 0.00001 0.00000 0.00005 0.00008 3.85067 Y3 1.89750 -0.00006 0.00000 0.00008 0.00000 1.89750 Z3 -0.00138 0.00000 0.00000 -0.00032 -0.00026 -0.00164 X4 2.54304 -0.00002 0.00000 -0.00039 -0.00036 2.54268 Y4 4.19396 0.00000 0.00000 -0.00010 -0.00018 4.19378 Z4 -0.00170 0.00000 0.00000 -0.00019 -0.00012 -0.00182 X5 -0.09498 -0.00001 0.00000 -0.00036 -0.00032 -0.09530 Y5 4.20905 0.00000 0.00000 -0.00042 -0.00048 4.20857 Z5 -0.00111 0.00000 0.00000 0.00008 0.00016 -0.00095 X6 -1.42681 0.00003 0.00000 0.00006 0.00009 -1.42673 Y6 1.93427 -0.00001 0.00000 -0.00060 -0.00067 1.93361 Z6 -0.00013 0.00000 0.00000 0.00015 0.00024 0.00011 X7 3.49481 -0.00004 0.00000 0.00055 0.00057 3.49538 Y7 -2.17682 0.00006 0.00000 0.00031 0.00023 -2.17659 Z7 -0.00031 0.00000 0.00000 -0.00017 -0.00010 -0.00041 X8 5.90411 -0.00002 0.00000 0.00001 0.00003 5.90414 Y8 1.88391 0.00000 0.00000 0.00044 0.00036 1.88426 Z8 -0.00184 0.00000 0.00000 -0.00053 -0.00047 -0.00232 X9 3.57903 0.00000 0.00000 -0.00053 -0.00050 3.57853 Y9 5.96742 -0.00002 0.00000 -0.00006 -0.00014 5.96729 Z9 -0.00242 0.00000 0.00000 -0.00029 -0.00023 -0.00265 X10 -1.11522 0.00001 0.00000 -0.00065 -0.00061 -1.11584 Y10 5.99107 -0.00002 0.00000 -0.00065 -0.00071 5.99035 Z10 -0.00141 0.00000 0.00000 0.00024 0.00032 -0.00108 X11 -3.47827 -0.00001 0.00000 0.00004 0.00007 -3.47820 Y11 1.97272 -0.00001 0.00000 -0.00109 -0.00116 1.97156 Z11 0.00030 0.00000 0.00000 0.00039 0.00049 0.00078 X12 -1.46001 0.00000 0.00000 0.00026 0.00028 -1.45973 Y12 -2.88272 0.00007 0.00000 0.00002 -0.00004 -2.88276 Z12 0.00101 0.00001 0.00000 0.00031 0.00040 0.00141 X13 -0.25728 0.00004 0.00000 -0.00024 -0.00023 -0.25750 Y13 -4.85339 -0.00009 0.00000 -0.00042 -0.00048 -4.85388 Z13 0.00026 0.00000 0.00000 0.00126 0.00134 0.00159 X14 -4.95863 0.00000 0.00000 -0.00020 -0.00019 -4.95881 Y14 -4.89635 0.00002 0.00000 0.00117 0.00111 -4.89525 Z14 0.00551 0.00000 0.00000 -0.00269 -0.00259 0.00292 X15 -4.33289 0.00002 0.00000 0.00016 0.00018 -4.33272 Y15 -2.93142 0.00008 0.00000 0.00103 0.00097 -2.93044 Z15 0.00273 -0.00002 0.00000 -0.00055 -0.00045 0.00228 X16 -5.09448 -0.00002 0.00000 -0.00014 -0.00011 -5.09459 Y16 -1.96658 -0.00001 0.00000 -0.00107 -0.00113 -1.96771 Z16 1.67098 0.00001 0.00000 0.00059 0.00069 1.67167 X17 -5.09577 -0.00003 0.00000 0.00017 0.00018 -5.09559 Y17 -1.97121 0.00000 0.00000 0.00279 0.00274 -1.96847 Z17 -1.66766 0.00000 0.00000 0.00047 0.00057 -1.66709 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 08:43:56 2010.