Entering Gaussian System, Link 0=g03 Input=c00012.gjf Output=c00012.log Initial command: l1.exe .\gxx.inp c00012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3180. 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; ------------- p-Aminophenol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69555 -1.23896 0.0113 C 0.70013 -1.20655 0.0047 C 1.37826 0.01288 -0.0102 C 0.67787 1.22656 -0.01857 C -0.72649 1.17881 -0.01207 C -1.40554 -0.035 0.00299 O -1.41971 -2.40782 0.03017 N 1.3578 2.45705 -0.09952 H -0.80128 -3.15404 0.02144 H 1.26787 -2.13585 0.01395 H 2.46609 0.01872 -0.02072 H 2.29285 2.43145 0.29139 H 0.8392 3.23392 0.29458 H -1.29292 2.10763 -0.02442 H -2.49084 -0.06507 0.01013 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 -0.695545 -1.238955 0.011301 2 6 0 0.700129 -1.206545 0.004701 3 6 0 1.378263 0.012876 -0.010197 4 6 0 0.677868 1.226562 -0.018573 5 6 0 -0.726493 1.178811 -0.012069 6 6 0 -1.405539 -0.035003 0.002993 7 8 0 -1.419709 -2.407821 0.030169 8 7 0 1.357800 2.457047 -0.099520 9 1 0 -0.801276 -3.154037 0.021440 10 1 0 1.267873 -2.135852 0.013955 11 1 0 2.466089 0.018720 -0.020716 12 1 0 2.292847 2.431454 0.291390 13 1 0 0.839202 3.233918 0.294576 14 1 0 -1.292920 2.107629 -0.024419 15 1 0 -2.490844 -0.065069 0.010133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396067 0.000000 3 C 2.422442 1.395376 0.000000 4 C 2.822398 2.433321 1.401306 0.000000 5 C 2.418078 2.779471 2.406119 1.405187 0.000000 6 C 1.397734 2.409637 2.784245 2.435692 1.390926 7 O 1.375142 2.436684 3.700007 4.196539 3.653254 8 N 4.229532 3.723614 2.445888 1.408174 2.446592 9 H 1.918025 2.459110 3.844572 4.623756 4.333624 10 H 2.158575 1.089050 2.151698 3.413941 3.868484 11 H 3.402750 2.149543 1.087893 2.157921 3.396832 12 H 4.741397 3.981706 2.603256 2.038627 3.282928 13 H 4.737330 4.452088 3.280029 2.038031 2.601710 14 H 3.399670 3.867408 3.394615 2.158777 1.087977 15 H 2.145019 3.388998 3.869945 3.421968 2.158857 6 7 8 9 10 6 C 0.000000 7 O 2.373016 0.000000 8 N 3.722481 5.603420 0.000000 9 H 3.177082 0.969213 6.013361 0.000000 10 H 3.400121 2.701357 4.595181 2.306108 0.000000 11 H 3.872073 4.581498 2.679543 4.554541 2.465585 12 H 4.454732 6.104907 1.013794 6.390946 4.689119 13 H 3.976145 6.082911 1.013798 6.600890 5.394158 14 H 2.145764 4.517559 2.674706 5.284784 4.956437 15 H 1.085745 2.576086 4.602733 3.520866 4.291400 11 12 13 14 15 11 H 0.000000 12 H 2.438997 0.000000 13 H 3.617136 1.660435 0.000000 14 H 4.300431 3.614184 2.432330 0.000000 15 H 4.957737 5.403279 4.696107 2.481296 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420774 0.017848 0.001866 2 6 0 -0.724404 -1.192138 -0.000774 3 6 0 0.670910 -1.204042 -0.006403 4 6 0 1.401481 -0.008252 -0.009262 5 6 0 0.687486 1.202019 -0.006834 6 6 0 -0.703343 1.217408 -0.001009 7 8 0 -2.793751 0.094360 0.011650 8 7 0 2.807810 -0.016405 -0.080866 9 1 0 -3.152970 -0.805752 0.000035 10 1 0 -1.268761 -2.135366 0.004340 11 1 0 1.196666 -2.156426 -0.013954 12 1 0 3.230185 -0.849903 0.312400 13 1 0 3.239157 0.810502 0.316564 14 1 0 1.232063 2.143859 -0.015044 15 1 0 -1.249137 2.155988 0.003022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5769785 1.4698156 1.1647480 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.684874236059 0.033726888352 0.003526228356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.684874236059 0.033726888352 0.003526228356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.684874236059 0.033726888352 0.003526228356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.684874236059 0.033726888352 0.003526228356 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368926001565 -2.252813729893 -0.001462593358 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 -1.368926001565 -2.252813729893 -0.001462593358 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 -1.368926001565 -2.252813729893 -0.001462593358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368926001565 -2.252813729893 -0.001462593358 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.267835748874 -2.275310084061 -0.012100501036 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.267835748874 -2.275310084061 -0.012100501036 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.267835748874 -2.275310084061 -0.012100501036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.267835748874 -2.275310084061 -0.012100501036 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.648416137871 -0.015593543545 -0.017502233935 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.648416137871 -0.015593543545 -0.017502233935 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.648416137871 -0.015593543545 -0.017502233935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.648416137871 -0.015593543545 -0.017502233935 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.299160196351 2.271487277907 -0.012914790208 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.299160196351 2.271487277907 -0.012914790208 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.299160196351 2.271487277907 -0.012914790208 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.299160196351 2.271487277907 -0.012914790208 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.329124975672 2.300566953370 -0.001907004947 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 -1.329124975672 2.300566953370 -0.001907004947 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 -1.329124975672 2.300566953370 -0.001907004947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.329124975672 2.300566953370 -0.001907004947 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 25 S 6 bf 91 - 91 -5.279424680404 0.178314478059 0.022014368215 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 O7 Shell 26 SP 3 bf 92 - 95 -5.279424680404 0.178314478059 0.022014368215 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 O7 Shell 27 SP 1 bf 96 - 99 -5.279424680404 0.178314478059 0.022014368215 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 28 D 1 bf 100 - 105 -5.279424680404 0.178314478059 0.022014368215 0.8000000000D+00 0.1000000000D+01 Atom N8 Shell 29 S 6 bf 106 - 106 5.305992242531 -0.031001575024 -0.152813950505 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N8 Shell 30 SP 3 bf 107 - 110 5.305992242531 -0.031001575024 -0.152813950505 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N8 Shell 31 SP 1 bf 111 - 114 5.305992242531 -0.031001575024 -0.152813950505 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 32 D 1 bf 115 - 120 5.305992242531 -0.031001575024 -0.152813950505 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 -5.958249422190 -1.522650953334 0.000065403217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 -5.958249422190 -1.522650953334 0.000065403217 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -2.397610695373 -4.035257592091 0.008200709571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -2.397610695373 -4.035257592091 0.008200709571 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 2.261371007639 -4.075054406396 -0.026369933620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 2.261371007639 -4.075054406396 -0.026369933620 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 6.104165350859 -1.606084702607 0.590350781752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 6.104165350859 -1.606084702607 0.590350781752 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 6.121119253932 1.531626497439 0.598218732559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 6.121119253932 1.531626497439 0.598218732559 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 2.328261882916 4.051306270607 -0.028428113695 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 2.328261882916 4.051306270607 -0.028428113695 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -2.360526851071 4.074227514298 0.005710498791 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -2.360526851071 4.074227514298 0.005710498791 0.1612777588D+00 0.1000000000D+01 There are 134 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8539058624 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -362.814694137 A.U. after 14 cycles Convg = 0.4297D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 29 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 68.95 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16669 -14.33364 -10.23381 -10.21713 -10.18426 Alpha occ. eigenvalues -- -10.18180 -10.18066 -10.17849 -1.04507 -0.90886 Alpha occ. eigenvalues -- -0.82644 -0.74064 -0.71283 -0.61973 -0.59314 Alpha occ. eigenvalues -- -0.53699 -0.50957 -0.49579 -0.44647 -0.42992 Alpha occ. eigenvalues -- -0.41567 -0.39739 -0.39122 -0.36673 -0.35079 Alpha occ. eigenvalues -- -0.33262 -0.27752 -0.24440 -0.18342 Alpha virt. eigenvalues -- 0.00451 0.03463 0.07363 0.08484 0.10616 Alpha virt. eigenvalues -- 0.12656 0.16700 0.17500 0.18139 0.19969 Alpha virt. eigenvalues -- 0.24416 0.26936 0.34014 0.34274 0.35309 Alpha virt. eigenvalues -- 0.35937 0.51083 0.52284 0.53007 0.55491 Alpha virt. eigenvalues -- 0.55925 0.59364 0.60031 0.60442 0.60891 Alpha virt. eigenvalues -- 0.62816 0.63309 0.65898 0.66775 0.68910 Alpha virt. eigenvalues -- 0.71444 0.75653 0.77755 0.81375 0.83870 Alpha virt. eigenvalues -- 0.84263 0.86644 0.89287 0.89966 0.91265 Alpha virt. eigenvalues -- 0.92288 0.94562 0.96796 0.97795 1.00314 Alpha virt. eigenvalues -- 1.01981 1.05192 1.06078 1.16847 1.19506 Alpha virt. eigenvalues -- 1.20574 1.23960 1.25908 1.31857 1.36315 Alpha virt. eigenvalues -- 1.40243 1.45904 1.46258 1.47341 1.52024 Alpha virt. eigenvalues -- 1.53996 1.68138 1.74357 1.77240 1.79099 Alpha virt. eigenvalues -- 1.83886 1.87239 1.90045 1.91292 1.95136 Alpha virt. eigenvalues -- 1.98022 1.98504 2.02334 2.06783 2.10355 Alpha virt. eigenvalues -- 2.13727 2.17351 2.18012 2.26579 2.28446 Alpha virt. eigenvalues -- 2.31783 2.40810 2.43496 2.45543 2.46629 Alpha virt. eigenvalues -- 2.51930 2.59942 2.60743 2.65220 2.68068 Alpha virt. eigenvalues -- 2.73990 2.82334 2.87412 2.90352 2.96825 Alpha virt. eigenvalues -- 3.13895 3.42681 3.83637 3.95282 4.09536 Alpha virt. eigenvalues -- 4.12183 4.20899 4.33599 4.44086 4.76189 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16669 -14.33364 -10.23381 -10.21713 -10.18426 1 1 C 1S -0.00005 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-0.01902 22 3PX -0.00147 -0.00016 0.00282 -0.00189 -0.00166 23 3PY -0.00166 -0.00013 0.00726 -0.00322 -0.00436 24 3PZ 0.00001 -0.00001 -0.00001 0.00002 0.00000 25 4XX -0.00008 0.00001 -0.00040 0.00007 -0.00919 26 4YY -0.00005 0.00000 -0.00029 0.00002 -0.00923 27 4ZZ 0.00006 0.00000 -0.00034 0.00005 -0.00949 28 4XY 0.00001 -0.00001 0.00015 0.00002 -0.00008 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 0.00000 0.00007 0.00714 0.11057 32 2S -0.00008 0.00003 0.00023 -0.00042 0.00486 33 2PX -0.00007 0.00000 0.00011 -0.00010 0.00033 34 2PY 0.00001 -0.00001 -0.00003 -0.00029 -0.00004 35 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 36 3S 0.00224 0.00045 -0.00788 0.01112 0.00718 37 3PX -0.00087 -0.00032 0.00239 -0.00162 -0.00274 38 3PY 0.00072 0.00030 -0.00381 0.00598 0.00279 39 3PZ 0.00001 -0.00002 -0.00003 0.00000 0.00002 40 4XX 0.00006 -0.00007 0.00006 -0.00040 -0.00144 41 4YY 0.00000 -0.00001 0.00001 -0.00034 -0.00126 42 4ZZ 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0.00022 -0.00044 -0.00024 63 2PX -0.00005 0.00000 0.00010 -0.00009 0.00002 64 2PY -0.00003 0.00001 0.00003 0.00029 0.00003 65 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 66 3S 0.00106 0.00046 -0.00788 0.01112 0.00297 67 3PX -0.00019 -0.00033 0.00262 -0.00181 -0.00137 68 3PY -0.00047 -0.00029 0.00353 -0.00586 -0.00131 69 3PZ 0.00000 -0.00002 -0.00003 0.00000 0.00000 70 4XX 0.00002 -0.00007 0.00007 -0.00039 0.00001 71 4YY 0.00002 -0.00001 0.00001 -0.00034 0.00001 72 4ZZ 0.00004 -0.00001 0.00004 -0.00032 -0.00006 73 4XY -0.00002 0.00004 0.00002 0.00012 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 0.00457 0.00009 -0.00039 77 2S 0.00014 0.00001 -0.00062 0.00020 0.00000 78 2PX -0.00002 0.00000 0.00007 -0.00007 0.00001 79 2PY -0.00001 0.00001 0.00027 0.00001 0.00004 80 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 3S -0.00108 -0.00043 0.01259 -0.00618 -0.00313 82 3PX -0.00084 -0.00016 0.00311 -0.00201 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0.00002 0.00000 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00001 0.99267 -0.00004 -0.00006 -0.00001 107 2S 0.00005 0.03478 -0.00016 0.00028 -0.00004 108 2PX 0.00000 -0.00019 -0.00001 0.00028 0.00002 109 2PY 0.00001 0.00000 0.00000 0.00000 0.00001 110 2PZ 0.00000 0.00093 0.00000 -0.00001 0.00000 111 3S -0.00056 0.00367 0.00207 -0.00212 -0.00022 112 3PX 0.00021 0.00022 -0.00072 0.00128 -0.00007 113 3PY -0.00005 0.00000 0.00002 -0.00002 -0.00024 114 3PZ -0.00002 -0.00032 0.00007 -0.00017 -0.00003 115 4XX 0.00000 -0.00832 -0.00003 -0.00068 0.00001 116 4YY 0.00003 -0.00824 -0.00007 0.00004 -0.00002 117 4ZZ 0.00003 -0.00828 -0.00007 0.00020 -0.00004 118 4XY 0.00000 0.00000 0.00000 0.00001 0.00003 119 4XZ 0.00000 0.00003 -0.00001 0.00006 0.00000 120 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00002 121 9 H 1S 0.00041 0.00000 0.00017 -0.00001 0.00002 122 2S -0.00101 0.00000 -0.00031 0.00009 0.00010 123 10 H 1S -0.00010 0.00000 0.00017 -0.00011 -0.00046 124 2S -0.00046 -0.00003 0.00199 -0.00076 0.00098 125 11 H 1S 0.00002 0.00002 -0.00012 0.00010 -0.00001 126 2S 0.00017 0.00014 -0.00089 0.00144 0.00092 127 12 H 1S 0.00000 0.00029 -0.00003 0.00007 -0.00004 128 2S -0.00001 -0.00045 0.00005 -0.00008 0.00001 129 13 H 1S 0.00003 0.00029 -0.00003 0.00007 0.00002 130 2S -0.00001 -0.00045 0.00004 -0.00007 0.00006 131 14 H 1S 0.00001 0.00002 -0.00011 0.00009 0.00005 132 2S 0.00007 0.00014 -0.00084 0.00143 0.00045 133 15 H 1S -0.00001 0.00000 0.00018 -0.00012 -0.00007 134 2S -0.00066 -0.00004 0.00191 -0.00077 -0.00035 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18180 -10.18066 -10.17849 -1.04507 -0.90886 1 1 C 1S 0.00065 -0.00066 -0.00504 -0.08085 -0.01232 2 2S 0.00024 0.00001 -0.00091 0.15148 0.02503 3 2PX 0.00001 -0.00004 -0.00018 -0.11240 0.02093 4 2PY -0.00002 -0.00005 -0.00029 -0.00077 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00076 -0.00007 6 3S -0.00560 -0.00333 0.00960 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0.00083 -0.00008 0.00002 -0.00173 -0.00240 28 4XY 0.00006 -0.00001 -0.00003 -0.00381 0.00061 29 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 31 3 C 1S 0.98662 0.00174 0.00084 -0.00342 -0.04566 32 2S 0.04965 0.00011 -0.00016 0.00546 0.08771 33 2PX -0.00015 -0.00001 0.00002 -0.00461 0.02066 34 2PY 0.00022 -0.00004 -0.00002 0.00236 0.03560 35 2PZ 0.00001 0.00000 0.00000 0.00002 0.00010 36 3S -0.02117 -0.00337 0.00376 0.04107 0.02734 37 3PX 0.00245 0.00149 -0.00164 -0.01726 0.02634 38 3PY -0.00521 -0.00156 0.00182 0.00503 -0.00668 39 3PZ -0.00003 -0.00002 0.00001 0.00014 0.00024 40 4XX -0.00907 0.00003 -0.00002 0.00085 0.00187 41 4YY -0.00918 0.00008 -0.00003 -0.00006 0.00292 42 4ZZ -0.00942 -0.00001 -0.00009 -0.00048 -0.00520 43 4XY 0.00008 0.00003 0.00000 -0.00026 0.00367 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 46 4 C 1S -0.00757 -0.00713 0.00093 -0.00188 -0.11302 47 2S -0.00104 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0.00000 0.27426 115 4XX -0.00085 0.00011 0.00000 0.00000 0.00000 116 4YY -0.00106 0.00610 0.00000 0.00000 0.00000 117 4ZZ -0.00046 -0.01041 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00001 -0.00022 -0.00053 0.00004 -0.00001 127 12 H 1S -0.00170 0.02681 0.01596 0.06531 0.01379 128 2S 0.00018 -0.00320 0.00574 0.02437 0.00543 129 13 H 1S -0.00170 0.02684 0.01666 0.06429 0.01409 130 2S 0.00018 -0.00317 0.00597 0.02392 0.00556 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 -0.00022 -0.00052 0.00003 -0.00001 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.58017 112 3PX 0.00000 0.17393 113 3PY 0.00000 0.00000 0.11389 114 3PZ 0.00000 0.00000 0.00000 0.42922 115 4XX 0.00107 0.00000 0.00000 0.00000 0.00081 116 4YY 0.00673 0.00000 0.00000 0.00000 -0.00008 117 4ZZ -0.01460 0.00000 0.00000 0.00000 -0.00014 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00003 -0.00008 0.00000 0.00000 0.00000 125 11 H 1S -0.00038 -0.00027 -0.00034 -0.00001 0.00000 126 2S -0.00272 -0.00251 -0.00054 -0.00008 -0.00002 127 12 H 1S 0.03786 0.01224 0.05319 0.01596 -0.00098 128 2S -0.02072 0.00723 0.03168 0.01128 -0.00106 129 13 H 1S 0.03784 0.01286 0.05231 0.01628 -0.00096 130 2S -0.02081 0.00756 0.03104 0.01153 -0.00102 131 14 H 1S -0.00040 -0.00027 -0.00035 -0.00001 0.00000 132 2S -0.00283 -0.00249 -0.00054 -0.00008 -0.00002 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00003 -0.00007 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00102 117 4ZZ -0.00008 0.00186 118 4XY 0.00000 0.00000 0.00085 119 4XZ 0.00000 0.00000 0.00000 0.00138 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00007 0.00000 -0.00007 0.00000 0.00000 127 12 H 1S 0.00255 0.00040 0.00168 0.00070 0.00295 128 2S 0.00100 0.00147 0.00026 0.00007 0.00038 129 13 H 1S 0.00242 0.00043 0.00172 0.00075 0.00295 130 2S 0.00091 0.00151 0.00026 0.00007 0.00038 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00007 0.00000 -0.00007 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 9 H 1S 0.19740 122 2S 0.06124 0.05839 123 10 H 1S 0.00000 0.00095 0.21768 124 2S 0.00063 0.00548 0.11693 0.16690 125 11 H 1S 0.00000 0.00000 -0.00001 -0.00096 0.21738 126 2S 0.00000 -0.00001 -0.00091 -0.00458 0.11606 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 -0.00001 0.00064 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00001 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00001 0.00000 133 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 134 2S -0.00002 -0.00032 0.00000 -0.00019 0.00000 126 127 128 129 130 126 2S 0.16560 127 12 H 1S 0.00045 0.20740 128 2S 0.00432 0.07348 0.07572 129 13 H 1S 0.00000 -0.00116 -0.00834 0.20731 130 2S -0.00013 -0.00831 -0.01389 0.07327 0.07538 131 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00065 132 2S -0.00019 0.00000 -0.00014 0.00045 0.00433 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00002 0.00000 0.00000 0.00000 -0.00001 131 132 133 134 131 14 H 1S 0.21748 132 2S 0.11603 0.16591 133 15 H 1S -0.00001 -0.00094 0.21598 134 2S -0.00093 -0.00480 0.11067 0.15565 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.71361 3 2PX 0.62773 4 2PY 0.79674 5 2PZ 0.60785 6 3S 0.38670 7 3PX 0.03009 8 3PY 0.09394 9 3PZ 0.38054 10 4XX 0.01088 11 4YY 0.00212 12 4ZZ -0.02613 13 4XY 0.01994 14 4XZ 0.01549 15 4YZ 0.00655 16 2 C 1S 1.99185 17 2S 0.70378 18 2PX 0.75481 19 2PY 0.73597 20 2PZ 0.60358 21 3S 0.50227 22 3PX 0.24221 23 3PY 0.18723 24 3PZ 0.46748 25 4XX 0.00325 26 4YY 0.00878 27 4ZZ -0.02490 28 4XY 0.01378 29 4XZ 0.00589 30 4YZ 0.00317 31 3 C 1S 1.99184 32 2S 0.70397 33 2PX 0.75128 34 2PY 0.73847 35 2PZ 0.60196 36 3S 0.50823 37 3PX 0.21306 38 3PY 0.20236 39 3PZ 0.45679 40 4XX 0.00326 41 4YY 0.00920 42 4ZZ -0.02472 43 4XY 0.01335 44 4XZ 0.00573 45 4YZ 0.00290 46 4 C 1S 1.99187 47 2S 0.71683 48 2PX 0.68944 49 2PY 0.78325 50 2PZ 0.58801 51 3S 0.38138 52 3PX 0.04354 53 3PY 0.10965 54 3PZ 0.37890 55 4XX 0.00845 56 4YY 0.00197 57 4ZZ -0.02569 58 4XY 0.01569 59 4XZ 0.01392 60 4YZ 0.00617 61 5 C 1S 1.99185 62 2S 0.70448 63 2PX 0.75532 64 2PY 0.73750 65 2PZ 0.59768 66 3S 0.51082 67 3PX 0.21344 68 3PY 0.20001 69 3PZ 0.45584 70 4XX 0.00348 71 4YY 0.00868 72 4ZZ -0.02473 73 4XY 0.01374 74 4XZ 0.00559 75 4YZ 0.00294 76 6 C 1S 1.99186 77 2S 0.70690 78 2PX 0.75961 79 2PY 0.74534 80 2PZ 0.58906 81 3S 0.51756 82 3PX 0.19881 83 3PY 0.20128 84 3PZ 0.44422 85 4XX 0.00326 86 4YY 0.00812 87 4ZZ -0.02458 88 4XY 0.01373 89 4XZ 0.00581 90 4YZ 0.00312 91 7 O 1S 1.99227 92 2S 0.89798 93 2PX 0.86071 94 2PY 0.94138 95 2PZ 1.12752 96 3S 1.00926 97 3PX 0.49624 98 3PY 0.55773 99 3PZ 0.74518 100 4XX 0.00972 101 4YY 0.01618 102 4ZZ -0.01423 103 4XY 0.00707 104 4XZ 0.00426 105 4YZ 0.00161 106 8 N 1S 1.99168 107 2S 0.77310 108 2PX 0.77431 109 2PY 0.78253 110 2PZ 0.98137 111 3S 0.90210 112 3PX 0.41471 113 3PY 0.40236 114 3PZ 0.73978 115 4XX 0.00501 116 4YY 0.01758 117 4ZZ -0.02175 118 4XY 0.00795 119 4XZ 0.00687 120 4YZ 0.00843 121 9 H 1S 0.47695 122 2S 0.12020 123 10 H 1S 0.53322 124 2S 0.35248 125 11 H 1S 0.53330 126 2S 0.34914 127 12 H 1S 0.50985 128 2S 0.17644 129 13 H 1S 0.50969 130 2S 0.17586 131 14 H 1S 0.53337 132 2S 0.34793 133 15 H 1S 0.53035 134 2S 0.33334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.502212 0.505568 -0.011915 -0.035090 -0.023094 0.548436 2 C 0.505568 5.078033 0.488632 -0.018531 -0.042084 -0.066923 3 C -0.011915 0.488632 4.987145 0.550105 -0.048306 -0.038460 4 C -0.035090 -0.018531 0.550105 4.509217 0.538739 -0.017787 5 C -0.023094 -0.042084 -0.048306 0.538739 4.967809 0.538010 6 C 0.548436 -0.066923 -0.038460 -0.017787 0.538010 4.928877 7 O 0.276832 -0.059510 0.004551 0.000242 0.003003 -0.049650 8 N 0.000527 0.005226 -0.069007 0.305356 -0.068228 0.004680 9 H -0.031840 -0.004623 0.000601 -0.000043 -0.000167 0.006129 10 H -0.045580 0.341906 -0.033436 0.003508 0.000746 0.005296 11 H 0.003309 -0.035859 0.345204 -0.042725 0.005915 0.000525 12 H -0.000003 -0.000034 -0.009257 -0.024164 0.005408 -0.000153 13 H 0.000000 -0.000160 0.005409 -0.023991 -0.009178 -0.000052 14 H 0.004540 0.000414 0.006130 -0.045442 0.348923 -0.039406 15 H -0.035855 0.007092 0.000278 0.003994 -0.040856 0.344582 7 8 9 10 11 12 1 C 0.276832 0.000527 -0.031840 -0.045580 0.003309 -0.000003 2 C -0.059510 0.005226 -0.004623 0.341906 -0.035859 -0.000034 3 C 0.004551 -0.069007 0.000601 -0.033436 0.345204 -0.009257 4 C 0.000242 0.305356 -0.000043 0.003508 -0.042725 -0.024164 5 C 0.003003 -0.068228 -0.000167 0.000746 0.005915 0.005408 6 C -0.049650 0.004680 0.006129 0.005296 0.000525 -0.000153 7 O 8.242092 0.000000 0.242106 -0.005479 -0.000052 0.000000 8 N 0.000000 7.001452 0.000000 -0.000114 -0.007582 0.310845 9 H 0.242106 0.000000 0.378273 0.007065 -0.000014 0.000000 10 H -0.005479 -0.000114 0.007065 0.618447 -0.006470 -0.000009 11 H -0.000052 -0.007582 -0.000014 -0.006470 0.615088 0.005411 12 H 0.000000 0.310845 0.000000 -0.000009 0.005411 0.430072 13 H 0.000000 0.310665 0.000000 0.000004 -0.000131 -0.031691 14 H -0.000057 -0.007698 0.000006 0.000015 -0.000201 -0.000135 15 H -0.001221 -0.000097 -0.000339 -0.000197 0.000016 0.000003 13 14 15 1 C 0.000000 0.004540 -0.035855 2 C -0.000160 0.000414 0.007092 3 C 0.005409 0.006130 0.000278 4 C -0.023991 -0.045442 0.003994 5 C -0.009178 0.348923 -0.040856 6 C -0.000052 -0.039406 0.344582 7 O 0.000000 -0.000057 -0.001221 8 N 0.310665 -0.007698 -0.000097 9 H 0.000000 0.000006 -0.000339 10 H 0.000004 0.000015 -0.000197 11 H -0.000131 -0.000201 0.000016 12 H -0.031691 -0.000135 0.000003 13 H 0.429246 0.005434 -0.000008 14 H 0.005434 0.615454 -0.006678 15 H -0.000008 -0.006678 0.592978 Mulliken atomic charges: 1 1 C 0.341954 2 C -0.199145 3 C -0.177674 4 C 0.296613 5 C -0.176641 6 C -0.164105 7 O -0.652856 8 N -0.786026 9 H 0.402848 10 H 0.114296 11 H 0.117566 12 H 0.313707 13 H 0.314454 14 H 0.118701 15 H 0.136309 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341954 2 C -0.084850 3 C -0.060109 4 C 0.296613 5 C -0.057940 6 C -0.027796 7 O -0.250008 8 N -0.157865 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448377 2 C -0.040690 3 C -0.064414 4 C 0.397059 5 C -0.046160 6 C -0.027802 7 O -0.712316 8 N -0.638268 9 H 0.276430 10 H 0.006920 11 H 0.010876 12 H 0.170253 13 H 0.171512 14 H 0.011167 15 H 0.037056 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448377 2 C -0.033770 3 C -0.053538 4 C 0.397059 5 C -0.034994 6 C 0.009254 7 O -0.435886 8 N -0.296503 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.2134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0940 Y= -1.3447 Z= 1.2126 Tot= 2.1155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5708 YY= -40.0174 ZZ= -50.3470 XY= 5.0304 XZ= 4.4166 YZ= -0.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7410 YY= 3.2943 ZZ= -7.0353 XY= 5.0304 XZ= 4.4166 YZ= -0.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9300 YYY= -0.3636 ZZZ= 1.1085 XYY= -0.7798 XXY= -17.1394 XXZ= 14.5064 XZZ= -3.6341 YZZ= -0.0241 YYZ= 0.7340 XYZ= -0.0636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.5836 YYYY= -284.0450 ZZZZ= -50.3826 XXXY= 57.4866 XXXZ= 50.6535 YYYX= 2.8711 YYYZ= -0.0514 ZZZX= 3.6549 ZZZY= -0.0102 XXYY= -156.5360 XXZZ= -163.4547 YYZZ= -65.0466 XXYZ= -0.1850 YYXZ= 2.7291 ZZXY= 0.6114 N-N= 3.438539058624D+02 E-N=-1.532272766353D+03 KE= 3.594129058896D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16669 29.02608 2 (A)--O -14.33364 21.95787 3 (A)--O -10.23381 15.88461 4 (A)--O -10.21713 15.88285 5 (A)--O -10.18426 15.87874 6 (A)--O -10.18180 15.88148 7 (A)--O -10.18066 15.87875 8 (A)--O -10.17849 15.88135 9 (A)--O -1.04507 2.54059 10 (A)--O -0.90886 1.78040 11 (A)--O -0.82644 1.61765 12 (A)--O -0.74064 1.58731 13 (A)--O -0.71283 1.81654 14 (A)--O -0.61973 1.45671 15 (A)--O -0.59314 1.66413 16 (A)--O -0.53699 1.45439 17 (A)--O -0.50957 1.34439 18 (A)--O -0.49579 1.55616 19 (A)--O -0.44647 1.51292 20 (A)--O -0.42992 1.45546 21 (A)--O -0.41567 1.23971 22 (A)--O -0.39739 1.37452 23 (A)--O -0.39122 1.64050 24 (A)--O -0.36673 1.92678 25 (A)--O -0.35079 1.47222 26 (A)--O -0.33262 1.60291 27 (A)--O -0.27752 1.64213 28 (A)--O -0.24440 1.11972 29 (A)--O -0.18342 1.62959 30 (A)--V 0.00451 1.34038 31 (A)--V 0.03463 1.63382 32 (A)--V 0.07363 1.25776 33 (A)--V 0.08484 1.10256 34 (A)--V 0.10616 1.19229 35 (A)--V 0.12656 1.01829 36 (A)--V 0.16700 1.08449 37 (A)--V 0.17500 1.16706 38 (A)--V 0.18139 1.77699 39 (A)--V 0.19969 1.23813 40 (A)--V 0.24416 2.23914 41 (A)--V 0.26936 2.18837 42 (A)--V 0.34014 1.76530 43 (A)--V 0.34274 1.92660 44 (A)--V 0.35309 1.82191 45 (A)--V 0.35937 1.85779 46 (A)--V 0.51083 1.87894 47 (A)--V 0.52284 2.21290 48 (A)--V 0.53007 2.03683 49 (A)--V 0.55491 1.69750 50 (A)--V 0.55925 2.14499 51 (A)--V 0.59364 1.93674 52 (A)--V 0.60031 2.43131 53 (A)--V 0.60442 2.07956 54 (A)--V 0.60891 2.15365 55 (A)--V 0.62816 2.46652 56 (A)--V 0.63309 2.00449 57 (A)--V 0.65898 2.44007 58 (A)--V 0.66775 2.25599 59 (A)--V 0.68910 2.33715 60 (A)--V 0.71444 2.69540 61 (A)--V 0.75653 2.63444 62 (A)--V 0.77755 2.30293 63 (A)--V 0.81375 2.59119 64 (A)--V 0.83870 2.77017 65 (A)--V 0.84263 2.63945 66 (A)--V 0.86644 2.65942 67 (A)--V 0.89287 3.09805 68 (A)--V 0.89966 2.92543 69 (A)--V 0.91265 2.62588 70 (A)--V 0.92288 2.83797 71 (A)--V 0.94562 2.38410 72 (A)--V 0.96796 3.31364 73 (A)--V 0.97795 2.54831 74 (A)--V 1.00314 2.51834 75 (A)--V 1.01981 2.31951 76 (A)--V 1.05192 2.39815 77 (A)--V 1.06078 2.77511 78 (A)--V 1.16847 2.36262 79 (A)--V 1.19506 2.43257 80 (A)--V 1.20574 2.41307 81 (A)--V 1.23960 2.78878 82 (A)--V 1.25908 2.39517 83 (A)--V 1.31857 2.61734 84 (A)--V 1.36315 2.48628 85 (A)--V 1.40243 2.56707 86 (A)--V 1.45904 2.57402 87 (A)--V 1.46258 2.62343 88 (A)--V 1.47341 2.64607 89 (A)--V 1.52024 2.69223 90 (A)--V 1.53996 2.66375 91 (A)--V 1.68138 2.92521 92 (A)--V 1.74357 2.82038 93 (A)--V 1.77240 3.12867 94 (A)--V 1.79099 3.05962 95 (A)--V 1.83886 3.25802 96 (A)--V 1.87239 3.14487 97 (A)--V 1.90045 3.20210 98 (A)--V 1.91292 3.11075 99 (A)--V 1.95136 3.28348 100 (A)--V 1.98022 3.43529 101 (A)--V 1.98504 3.48920 102 (A)--V 2.02334 3.23640 103 (A)--V 2.06783 3.68354 104 (A)--V 2.10355 3.42004 105 (A)--V 2.13727 3.36431 106 (A)--V 2.17351 3.52950 107 (A)--V 2.18012 3.58735 108 (A)--V 2.26579 3.72357 109 (A)--V 2.28446 3.59533 110 (A)--V 2.31783 3.56408 111 (A)--V 2.40810 3.85586 112 (A)--V 2.43496 3.75838 113 (A)--V 2.45543 3.86624 114 (A)--V 2.46629 3.91023 115 (A)--V 2.51930 3.76818 116 (A)--V 2.59942 4.23955 117 (A)--V 2.60743 4.03910 118 (A)--V 2.65220 4.51156 119 (A)--V 2.68068 3.99181 120 (A)--V 2.73990 4.54923 121 (A)--V 2.82334 4.56099 122 (A)--V 2.87412 4.64131 123 (A)--V 2.90352 4.62320 124 (A)--V 2.96825 4.71608 125 (A)--V 3.13895 5.02039 126 (A)--V 3.42681 5.26598 127 (A)--V 3.83637 10.13271 128 (A)--V 3.95282 10.65373 129 (A)--V 4.09536 10.17560 130 (A)--V 4.12183 10.19831 131 (A)--V 4.20899 10.40925 132 (A)--V 4.33599 10.16965 133 (A)--V 4.44086 10.25795 134 (A)--V 4.76189 10.57629 Total kinetic energy from orbitals= 3.594129058896D+02 Exact polarizability: 101.018 1.594 79.328 0.684 0.011 26.500 Approx polarizability: 162.620 0.552 134.513 -0.617 0.027 39.558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175203 -0.000013779 0.000040083 2 6 0.000123583 0.000010316 -0.000006468 3 6 0.000050976 -0.000032794 -0.000006736 4 6 -0.000272299 0.000001199 -0.000013341 5 6 0.000302255 0.000262524 -0.000024003 6 6 -0.000116996 -0.000312965 0.000013206 7 8 0.000107412 0.000114104 -0.000047756 8 7 0.000040715 0.000045584 0.000069423 9 1 -0.000009867 -0.000107784 0.000023597 10 1 -0.000052405 0.000003162 -0.000005212 11 1 -0.000019411 0.000018267 0.000009015 12 1 -0.000022846 -0.000010728 -0.000033629 13 1 0.000004310 -0.000023378 -0.000028070 14 1 -0.000007653 -0.000011108 0.000009266 15 1 0.000047429 0.000057381 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312965 RMS 0.000100972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000175( 1) -0.000014( 16) 0.000040( 31) 2 C 0.000124( 2) 0.000010( 17) -0.000006( 32) 3 C 0.000051( 3) -0.000033( 18) -0.000007( 33) 4 C -0.000272( 4) 0.000001( 19) -0.000013( 34) 5 C 0.000302( 5) 0.000263( 20) -0.000024( 35) 6 C -0.000117( 6) -0.000313( 21) 0.000013( 36) 7 O 0.000107( 7) 0.000114( 22) -0.000048( 37) 8 N 0.000041( 8) 0.000046( 23) 0.000069( 38) 9 H -0.000010( 9) -0.000108( 24) 0.000024( 39) 10 H -0.000052( 10) 0.000003( 25) -0.000005( 40) 11 H -0.000019( 11) 0.000018( 26) 0.000009( 41) 12 H -0.000023( 12) -0.000011( 27) -0.000034( 42) 13 H 0.000004( 13) -0.000023( 28) -0.000028( 43) 14 H -0.000008( 14) -0.000011( 29) 0.000009( 44) 15 H 0.000047( 15) 0.000057( 30) 0.000001( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000312965 RMS 0.000100972 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8539058624 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 343.8539058624 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) = -362.814061119 A.U. after 10 cycles Convg = 0.6340D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16239 -14.33899 -10.23292 -10.21866 -10.18366 Alpha occ. eigenvalues -- -10.18288 -10.18180 -10.17791 -1.04086 -0.91321 Alpha occ. eigenvalues -- -0.82707 -0.74086 -0.71339 -0.61973 -0.59336 Alpha occ. eigenvalues -- -0.53608 -0.51214 -0.49822 -0.44705 -0.43043 Alpha occ. eigenvalues -- -0.41592 -0.39674 -0.39054 -0.36487 -0.35168 Alpha occ. eigenvalues -- -0.33188 -0.27854 -0.24463 -0.18440 Alpha virt. eigenvalues -- 0.00423 0.03386 0.07460 0.08362 0.10558 Alpha virt. eigenvalues -- 0.12159 0.16497 0.17458 0.18101 0.19912 Alpha virt. eigenvalues -- 0.24453 0.26983 0.33889 0.34180 0.35240 Alpha virt. eigenvalues -- 0.35901 0.51049 0.52314 0.53001 0.55451 Alpha virt. eigenvalues -- 0.55898 0.59234 0.59878 0.60405 0.60822 Alpha virt. eigenvalues -- 0.62852 0.63298 0.65930 0.66750 0.68807 Alpha virt. eigenvalues -- 0.71001 0.75970 0.77725 0.81200 0.83829 Alpha virt. eigenvalues -- 0.84177 0.86654 0.88680 0.89745 0.91296 Alpha virt. eigenvalues -- 0.92234 0.94369 0.97204 0.97851 1.00237 Alpha virt. eigenvalues -- 1.01775 1.04943 1.06317 1.16838 1.19366 Alpha virt. eigenvalues -- 1.20695 1.24070 1.25877 1.32083 1.36351 Alpha virt. eigenvalues -- 1.40185 1.45901 1.46240 1.47332 1.51989 Alpha virt. eigenvalues -- 1.53716 1.68262 1.74814 1.77207 1.79021 Alpha virt. eigenvalues -- 1.83762 1.87421 1.89837 1.91151 1.95224 Alpha virt. eigenvalues -- 1.98022 1.98482 2.02322 2.06757 2.10215 Alpha virt. eigenvalues -- 2.13650 2.17146 2.17905 2.26665 2.28364 Alpha virt. eigenvalues -- 2.31758 2.41157 2.43305 2.45215 2.46456 Alpha virt. eigenvalues -- 2.52015 2.59981 2.60730 2.65279 2.68003 Alpha virt. eigenvalues -- 2.73970 2.82295 2.87292 2.90313 2.96998 Alpha virt. eigenvalues -- 3.13900 3.42663 3.83100 3.95691 4.09466 Alpha virt. eigenvalues -- 4.12157 4.20942 4.33577 4.44058 4.76200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.492397 0.504441 -0.011572 -0.035010 -0.022971 0.547642 2 C 0.504441 5.078775 0.487969 -0.018783 -0.042030 -0.067908 3 C -0.011572 0.487969 4.987284 0.551276 -0.047630 -0.038369 4 C -0.035010 -0.018783 0.551276 4.517341 0.539689 -0.017946 5 C -0.022971 -0.042030 -0.047630 0.539689 4.968580 0.537146 6 C 0.547642 -0.067908 -0.038369 -0.017946 0.537146 4.930613 7 O 0.280936 -0.059246 0.004537 0.000247 0.003027 -0.050159 8 N 0.000508 0.005274 -0.069166 0.300271 -0.068403 0.004719 9 H -0.030904 -0.004734 0.000603 -0.000042 -0.000171 0.006143 10 H -0.043923 0.342820 -0.033772 0.003500 0.000747 0.005300 11 H 0.003320 -0.035472 0.344469 -0.044387 0.005930 0.000515 12 H -0.000003 -0.000045 -0.009255 -0.024501 0.005431 -0.000151 13 H 0.000000 -0.000159 0.005432 -0.024349 -0.009175 -0.000065 14 H 0.004533 0.000411 0.006138 -0.047075 0.348194 -0.039062 15 H -0.034053 0.007053 0.000287 0.003961 -0.041055 0.345074 7 8 9 10 11 12 1 C 0.280936 0.000508 -0.030904 -0.043923 0.003320 -0.000003 2 C -0.059246 0.005274 -0.004734 0.342820 -0.035472 -0.000045 3 C 0.004537 -0.069166 0.000603 -0.033772 0.344469 -0.009255 4 C 0.000247 0.300271 -0.000042 0.003500 -0.044387 -0.024501 5 C 0.003027 -0.068403 -0.000171 0.000747 0.005930 0.005431 6 C -0.050159 0.004719 0.006143 0.005300 0.000515 -0.000151 7 O 8.231704 0.000000 0.242784 -0.005354 -0.000053 0.000000 8 N 0.000000 7.013006 0.000000 -0.000113 -0.007772 0.309755 9 H 0.242784 0.000000 0.372621 0.006814 -0.000014 0.000000 10 H -0.005354 -0.000113 0.006814 0.610796 -0.006466 -0.000009 11 H -0.000053 -0.007772 -0.000014 -0.006466 0.622074 0.005584 12 H 0.000000 0.309755 0.000000 -0.000009 0.005584 0.436791 13 H 0.000000 0.309575 0.000000 0.000004 -0.000137 -0.032305 14 H -0.000058 -0.007888 0.000006 0.000015 -0.000204 -0.000141 15 H -0.001233 -0.000097 -0.000322 -0.000193 0.000015 0.000003 13 14 15 1 C 0.000000 0.004533 -0.034053 2 C -0.000159 0.000411 0.007053 3 C 0.005432 0.006138 0.000287 4 C -0.024349 -0.047075 0.003961 5 C -0.009175 0.348194 -0.041055 6 C -0.000065 -0.039062 0.345074 7 O 0.000000 -0.000058 -0.001233 8 N 0.309575 -0.007888 -0.000097 9 H 0.000000 0.000006 -0.000322 10 H 0.000004 0.000015 -0.000193 11 H -0.000137 -0.000204 0.000015 12 H -0.032305 -0.000141 0.000003 13 H 0.436020 0.005611 -0.000009 14 H 0.005611 0.622563 -0.006660 15 H -0.000009 -0.006660 0.585160 Mulliken atomic charges: 1 1 C 0.344661 2 C -0.198367 3 C -0.178232 4 C 0.295808 5 C -0.177311 6 C -0.163491 7 O -0.647133 8 N -0.789671 9 H 0.407215 10 H 0.119833 11 H 0.112599 12 H 0.308847 13 H 0.309557 14 H 0.113618 15 H 0.142066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344661 2 C -0.078534 3 C -0.065633 4 C 0.295808 5 C -0.063694 6 C -0.021425 7 O -0.239918 8 N -0.171267 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.459394 2 C -0.046626 3 C -0.058504 4 C 0.384281 5 C -0.041031 6 C -0.032938 7 O -0.708823 8 N -0.633083 9 H 0.282878 10 H 0.011509 11 H 0.006886 12 H 0.163092 13 H 0.164275 14 H 0.007142 15 H 0.041548 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.459394 2 C -0.035117 3 C -0.051618 4 C 0.384281 5 C -0.033889 6 C 0.008610 7 O -0.425945 8 N -0.305716 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.3245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6090 Y= -1.3523 Z= 1.2091 Tot= 1.9135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7193 YY= -40.0112 ZZ= -50.3541 XY= 5.0615 XZ= 4.4019 YZ= -0.0183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6422 YY= 3.3503 ZZ= -6.9926 XY= 5.0615 XZ= 4.4019 YZ= -0.0183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5572 YYY= -0.3775 ZZZ= 1.1038 XYY= -1.5592 XXY= -17.2430 XXZ= 14.4609 XZZ= -3.9087 YZZ= -0.0261 YYZ= 0.7213 XYZ= -0.0637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.3791 YYYY= -283.9577 ZZZZ= -50.3967 XXXY= 57.8929 XXXZ= 50.4572 YYYX= 2.9374 YYYZ= -0.0507 ZZZX= 3.6352 ZZZY= -0.0101 XXYY= -156.7344 XXZZ= -163.6321 YYZZ= -65.0459 XXYZ= -0.1849 YYXZ= 2.6804 ZZXY= 0.6198 N-N= 3.438539058624D+02 E-N=-1.532252641170D+03 KE= 3.594119410227D+02 Exact polarizability: 100.928 1.563 79.341 0.754 0.011 26.513 Approx polarizability: 162.392 0.497 134.535 -0.476 0.027 39.563 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002751690 0.000185095 0.000043614 2 6 0.000258192 -0.000613225 -0.000003767 3 6 0.000323312 0.000506010 0.000012947 4 6 -0.002622792 0.000209516 0.000123674 5 6 0.000632345 -0.000661005 -0.000001342 6 6 -0.000151946 0.000401360 0.000015451 7 8 0.003157796 -0.000111872 -0.000067449 8 7 0.002602459 -0.000023577 -0.000972840 9 1 -0.000825378 0.000000098 0.000027758 10 1 0.000038182 0.000229894 -0.000003955 11 1 0.000029749 -0.000138984 0.000014366 12 1 -0.000362357 0.000030875 0.000392754 13 1 -0.000362490 -0.000032183 0.000401486 14 1 0.000013454 0.000164646 0.000014152 15 1 0.000021163 -0.000146649 0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157796 RMS 0.000887765 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8539058624 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 343.8539058624 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) = -362.815687909 A.U. after 10 cycles Convg = 0.5971D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 68.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17104 -14.32836 -10.23470 -10.21560 -10.18494 Alpha occ. eigenvalues -- -10.18065 -10.17963 -10.17897 -1.04930 -0.90461 Alpha occ. eigenvalues -- -0.82581 -0.74045 -0.71230 -0.61982 -0.59301 Alpha occ. eigenvalues -- -0.53802 -0.50719 -0.49329 -0.44586 -0.42934 Alpha occ. eigenvalues -- -0.41545 -0.39866 -0.39154 -0.36855 -0.34986 Alpha occ. eigenvalues -- -0.33315 -0.27648 -0.24417 -0.18229 Alpha virt. eigenvalues -- 0.00479 0.03529 0.06763 0.09041 0.10700 Alpha virt. eigenvalues -- 0.13088 0.16901 0.17565 0.18185 0.20096 Alpha virt. eigenvalues -- 0.24353 0.26892 0.34137 0.34367 0.35383 Alpha virt. eigenvalues -- 0.35993 0.51108 0.52246 0.53008 0.55533 Alpha virt. eigenvalues -- 0.55952 0.59459 0.60185 0.60481 0.60964 Alpha virt. eigenvalues -- 0.62789 0.63328 0.65880 0.66806 0.68985 Alpha virt. eigenvalues -- 0.71907 0.75293 0.77809 0.81536 0.83878 Alpha virt. eigenvalues -- 0.84361 0.86667 0.89839 0.90068 0.91274 Alpha virt. eigenvalues -- 0.92429 0.94765 0.96337 0.97808 1.00392 Alpha virt. eigenvalues -- 1.02196 1.05376 1.05936 1.16857 1.19637 Alpha virt. eigenvalues -- 1.20453 1.23847 1.25939 1.31645 1.36251 Alpha virt. eigenvalues -- 1.40326 1.45909 1.46277 1.47350 1.52061 Alpha virt. eigenvalues -- 1.54277 1.68008 1.73897 1.77267 1.79173 Alpha virt. eigenvalues -- 1.84000 1.87062 1.90249 1.91425 1.95054 Alpha virt. eigenvalues -- 1.98025 1.98527 2.02347 2.06808 2.10489 Alpha virt. eigenvalues -- 2.13801 2.17560 2.18124 2.26495 2.28527 Alpha virt. eigenvalues -- 2.31808 2.40457 2.43674 2.45869 2.46794 Alpha virt. eigenvalues -- 2.51860 2.59904 2.60759 2.65163 2.68136 Alpha virt. eigenvalues -- 2.74011 2.82373 2.87531 2.90389 2.96657 Alpha virt. eigenvalues -- 3.13893 3.42700 3.84164 3.94875 4.09604 Alpha virt. eigenvalues -- 4.12209 4.20858 4.33623 4.44113 4.76179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.512656 0.506586 -0.012276 -0.035178 -0.023216 0.549065 2 C 0.506586 5.077445 0.489245 -0.018294 -0.042119 -0.065958 3 C -0.012276 0.489245 4.987203 0.548793 -0.049002 -0.038532 4 C -0.035178 -0.018294 0.548793 4.501822 0.537645 -0.017629 5 C -0.023216 -0.042119 -0.049002 0.537645 4.967241 0.538799 6 C 0.549065 -0.065958 -0.038532 -0.017629 0.538799 4.927360 7 O 0.272624 -0.059766 0.004565 0.000236 0.002977 -0.049133 8 N 0.000546 0.005179 -0.068843 0.310244 -0.068049 0.004643 9 H -0.032793 -0.004506 0.000598 -0.000045 -0.000164 0.006112 10 H -0.047278 0.340927 -0.033084 0.003516 0.000745 0.005291 11 H 0.003298 -0.036226 0.345885 -0.041100 0.005900 0.000536 12 H -0.000003 -0.000023 -0.009254 -0.023844 0.005385 -0.000155 13 H -0.000001 -0.000162 0.005386 -0.023651 -0.009177 -0.000041 14 H 0.004548 0.000418 0.006121 -0.043848 0.349603 -0.039734 15 H -0.037712 0.007130 0.000269 0.004030 -0.040644 0.344038 7 8 9 10 11 12 1 C 0.272624 0.000546 -0.032793 -0.047278 0.003298 -0.000003 2 C -0.059766 0.005179 -0.004506 0.340927 -0.036226 -0.000023 3 C 0.004565 -0.068843 0.000598 -0.033084 0.345885 -0.009254 4 C 0.000236 0.310244 -0.000045 0.003516 -0.041100 -0.023844 5 C 0.002977 -0.068049 -0.000164 0.000745 0.005900 0.005385 6 C -0.049133 0.004643 0.006112 0.005291 0.000536 -0.000155 7 O 8.252527 0.000000 0.241356 -0.005607 -0.000052 0.000000 8 N 0.000000 6.990179 0.000000 -0.000114 -0.007398 0.311814 9 H 0.241356 0.000000 0.384037 0.007329 -0.000014 0.000000 10 H -0.005607 -0.000114 0.007329 0.626220 -0.006476 -0.000009 11 H -0.000052 -0.007398 -0.000014 -0.006476 0.608209 0.005245 12 H 0.000000 0.311814 0.000000 -0.000009 0.005245 0.423494 13 H 0.000000 0.311634 0.000000 0.000004 -0.000124 -0.031070 14 H -0.000057 -0.007514 0.000006 0.000015 -0.000197 -0.000128 15 H -0.001211 -0.000098 -0.000357 -0.000201 0.000016 0.000003 13 14 15 1 C -0.000001 0.004548 -0.037712 2 C -0.000162 0.000418 0.007130 3 C 0.005386 0.006121 0.000269 4 C -0.023651 -0.043848 0.004030 5 C -0.009177 0.349603 -0.040644 6 C -0.000041 -0.039734 0.344038 7 O 0.000000 -0.000057 -0.001211 8 N 0.311634 -0.007514 -0.000098 9 H 0.000000 0.000006 -0.000357 10 H 0.000004 0.000015 -0.000201 11 H -0.000124 -0.000197 0.000016 12 H -0.031070 -0.000128 0.000003 13 H 0.422618 0.005264 -0.000008 14 H 0.005264 0.608455 -0.006700 15 H -0.000008 -0.006700 0.600941 Mulliken atomic charges: 1 1 C 0.339132 2 C -0.199876 3 C -0.177074 4 C 0.297303 5 C -0.175926 6 C -0.164662 7 O -0.658460 8 N -0.782222 9 H 0.398440 10 H 0.108721 11 H 0.122499 12 H 0.318545 13 H 0.319328 14 H 0.123749 15 H 0.130503 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339132 2 C -0.091155 3 C -0.054575 4 C 0.297303 5 C -0.052177 6 C -0.034159 7 O -0.260020 8 N -0.144350 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.437123 2 C -0.034658 3 C -0.070260 4 C 0.409466 5 C -0.051271 6 C -0.022553 7 O -0.715655 8 N -0.643009 9 H 0.269935 10 H 0.002301 11 H 0.014843 12 H 0.177348 13 H 0.178679 14 H 0.015172 15 H 0.032539 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.437123 2 C -0.032357 3 C -0.055417 4 C 0.409466 5 C -0.036099 6 C 0.009987 7 O -0.445721 8 N -0.286981 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.1032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5795 Y= -1.3369 Z= 1.2157 Tot= 2.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4196 YY= -40.0267 ZZ= -50.3406 XY= 4.9987 XZ= 4.4301 YZ= -0.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8427 YY= 3.2356 ZZ= -7.0783 XY= 4.9987 XZ= 4.4301 YZ= -0.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3064 YYY= -0.3495 ZZZ= 1.1127 XYY= -0.0006 XXY= -17.0335 XXZ= 14.5482 XZZ= -3.3591 YZZ= -0.0220 YYZ= 0.7465 XYZ= -0.0634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -757.7840 YYYY= -284.1552 ZZZZ= -50.3701 XXXY= 57.0708 XXXZ= 50.8365 YYYX= 2.8033 YYYZ= -0.0521 ZZZX= 3.6728 ZZZY= -0.0103 XXYY= -156.3531 XXZZ= -163.2777 YYZZ= -65.0499 XXYZ= -0.1850 YYXZ= 2.7767 ZZXY= 0.6026 N-N= 3.438539058624D+02 E-N=-1.532292747445D+03 KE= 3.594138877619D+02 Exact polarizability: 101.152 1.626 79.315 0.614 0.011 26.491 Approx polarizability: 162.970 0.607 134.493 -0.761 0.028 39.556 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002519252 0.000106089 0.000033744 2 6 -0.000092369 0.000389328 -0.000009701 3 6 -0.000360530 -0.000650200 -0.000028625 4 6 0.002420457 0.000271248 -0.000145651 5 6 0.000092988 0.000402384 -0.000043901 6 6 -0.000485311 -0.000476280 0.000005502 7 8 -0.002869888 0.000056857 -0.000025349 8 7 -0.002504631 -0.000004593 0.001094329 9 1 0.000608931 -0.000108112 0.000018030 10 1 -0.000093138 -0.000143518 -0.000006185 11 1 -0.000008245 0.000183314 0.000004855 12 1 0.000342330 -0.000020568 -0.000452248 13 1 0.000346518 0.000021892 -0.000449537 14 1 -0.000032241 -0.000154473 0.000005154 15 1 0.000115877 0.000126632 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869888 RMS 0.000823501 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8539058624 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 343.8539058624 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) = -362.815835498 A.U. after 10 cycles Convg = 0.4757D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. Inv2: IOpt= 1 Iter= 1 AM= 7.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 68.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16639 -14.33356 -10.23371 -10.21706 -10.18293 Alpha occ. eigenvalues -- -10.18187 -10.18052 -10.17972 -1.04472 -0.90878 Alpha occ. eigenvalues -- -0.82637 -0.74056 -0.71277 -0.61947 -0.59314 Alpha occ. eigenvalues -- -0.53667 -0.50958 -0.49590 -0.44559 -0.43027 Alpha occ. eigenvalues -- -0.41540 -0.39753 -0.39172 -0.36651 -0.35070 Alpha occ. eigenvalues -- -0.33260 -0.27739 -0.24443 -0.18332 Alpha virt. eigenvalues -- 0.00453 0.03470 0.07562 0.08569 0.10629 Alpha virt. eigenvalues -- 0.12640 0.16699 0.17455 0.18147 0.19949 Alpha virt. eigenvalues -- 0.24459 0.26955 0.33964 0.34294 0.35313 Alpha virt. eigenvalues -- 0.35989 0.51083 0.52259 0.53015 0.55499 Alpha virt. eigenvalues -- 0.55961 0.59365 0.60041 0.60442 0.60906 Alpha virt. eigenvalues -- 0.62844 0.63304 0.65908 0.66766 0.68917 Alpha virt. eigenvalues -- 0.71451 0.75662 0.77762 0.81374 0.83907 Alpha virt. eigenvalues -- 0.84269 0.86704 0.89288 0.90017 0.91186 Alpha virt. eigenvalues -- 0.92351 0.94482 0.96802 0.97833 1.00387 Alpha virt. eigenvalues -- 1.01957 1.05190 1.06116 1.16884 1.19514 Alpha virt. eigenvalues -- 1.20527 1.23922 1.25914 1.31866 1.36322 Alpha virt. eigenvalues -- 1.40252 1.45899 1.46262 1.47344 1.52024 Alpha virt. eigenvalues -- 1.54000 1.68161 1.74358 1.77270 1.79083 Alpha virt. eigenvalues -- 1.83894 1.87246 1.90044 1.91298 1.95139 Alpha virt. eigenvalues -- 1.98045 1.98500 2.02343 2.06781 2.10366 Alpha virt. eigenvalues -- 2.13725 2.17364 2.18008 2.26574 2.28450 Alpha virt. eigenvalues -- 2.31785 2.40849 2.43503 2.45537 2.46651 Alpha virt. eigenvalues -- 2.51936 2.59934 2.60779 2.65214 2.68073 Alpha virt. eigenvalues -- 2.73986 2.82338 2.87419 2.90360 2.96835 Alpha virt. eigenvalues -- 3.13899 3.42685 3.83646 3.95289 4.09559 Alpha virt. eigenvalues -- 4.12174 4.20909 4.33597 4.44091 4.76195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.500934 0.504706 -0.011884 -0.035161 -0.022866 0.549720 2 C 0.504706 5.074153 0.489213 -0.018563 -0.042299 -0.066486 3 C -0.011884 0.489213 4.983947 0.548854 -0.048148 -0.038695 4 C -0.035161 -0.018563 0.548854 4.509357 0.539710 -0.017488 5 C -0.022866 -0.042299 -0.048148 0.539710 4.971746 0.537057 6 C 0.549720 -0.066486 -0.038695 -0.017488 0.537057 4.932169 7 O 0.276631 -0.059256 0.004563 0.000239 0.003025 -0.049920 8 N 0.000527 0.005195 -0.068593 0.305347 -0.068637 0.004715 9 H -0.031669 -0.004341 0.000602 -0.000045 -0.000160 0.006051 10 H -0.045144 0.343891 -0.031946 0.003404 0.000775 0.005164 11 H 0.003200 -0.034210 0.346981 -0.042270 0.005762 0.000560 12 H -0.000004 -0.000028 -0.009031 -0.023706 0.005357 -0.000148 13 H 0.000000 -0.000165 0.005462 -0.024453 -0.009415 -0.000059 14 H 0.004667 0.000373 0.006296 -0.045893 0.347047 -0.041217 15 H -0.036115 0.007282 0.000234 0.004119 -0.042670 0.342813 7 8 9 10 11 12 1 C 0.276631 0.000527 -0.031669 -0.045144 0.003200 -0.000004 2 C -0.059256 0.005195 -0.004341 0.343891 -0.034210 -0.000028 3 C 0.004563 -0.068593 0.000602 -0.031946 0.346981 -0.009031 4 C 0.000239 0.305347 -0.000045 0.003404 -0.042270 -0.023706 5 C 0.003025 -0.068637 -0.000160 0.000775 0.005762 0.005357 6 C -0.049920 0.004715 0.006051 0.005164 0.000560 -0.000148 7 O 8.244519 0.000000 0.243114 -0.005408 -0.000051 0.000000 8 N 0.000000 7.001491 0.000000 -0.000112 -0.007389 0.311741 9 H 0.243114 0.000000 0.373743 0.006880 -0.000013 0.000000 10 H -0.005408 -0.000112 0.006880 0.604580 -0.006199 -0.000008 11 H -0.000051 -0.007389 -0.000013 -0.006199 0.600998 0.005273 12 H 0.000000 0.311741 0.000000 -0.000008 0.005273 0.424346 13 H 0.000000 0.309732 0.000000 0.000004 -0.000125 -0.031688 14 H -0.000059 -0.007901 0.000006 0.000015 -0.000200 -0.000140 15 H -0.001211 -0.000099 -0.000348 -0.000196 0.000015 0.000003 13 14 15 1 C 0.000000 0.004667 -0.036115 2 C -0.000165 0.000373 0.007282 3 C 0.005462 0.006296 0.000234 4 C -0.024453 -0.045893 0.004119 5 C -0.009415 0.347047 -0.042670 6 C -0.000059 -0.041217 0.342813 7 O 0.000000 -0.000059 -0.001211 8 N 0.309732 -0.007901 -0.000099 9 H 0.000000 0.000006 -0.000348 10 H 0.000004 0.000015 -0.000196 11 H -0.000125 -0.000200 0.000015 12 H -0.031688 -0.000140 0.000003 13 H 0.435014 0.005572 -0.000009 14 H 0.005572 0.629879 -0.006959 15 H -0.000009 -0.006959 0.606916 Mulliken atomic charges: 1 1 C 0.342456 2 C -0.199467 3 C -0.177854 4 C 0.296548 5 C -0.176286 6 C -0.164238 7 O -0.656188 8 N -0.786018 9 H 0.406178 10 H 0.124301 11 H 0.127667 12 H 0.318033 13 H 0.310130 14 H 0.108514 15 H 0.126222 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342456 2 C -0.075166 3 C -0.050187 4 C 0.296548 5 C -0.067771 6 C -0.038015 7 O -0.250009 8 N -0.157855 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448230 2 C -0.038417 3 C -0.062532 4 C 0.396421 5 C -0.047211 6 C -0.030166 7 O -0.716807 8 N -0.638219 9 H 0.281217 10 H 0.014533 11 H 0.018470 12 H 0.174988 13 H 0.166758 14 H 0.003520 15 H 0.029216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448230 2 C -0.023884 3 C -0.044062 4 C 0.396421 5 C -0.043691 6 C -0.000951 7 O -0.435589 8 N -0.296474 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.1904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0863 Y= -1.7257 Z= 1.2125 Tot= 2.3723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5449 YY= -40.0122 ZZ= -50.3470 XY= 4.9917 XZ= 4.4167 YZ= -0.0250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7565 YY= 3.2891 ZZ= -7.0456 XY= 4.9917 XZ= 4.4167 YZ= -0.0250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7860 YYY= -2.3398 ZZZ= 1.1084 XYY= -0.8106 XXY= -18.2521 XXZ= 14.5045 XZZ= -3.6375 YZZ= -0.2375 YYZ= 0.7345 XYZ= -0.0887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.0952 YYYY= -284.0567 ZZZZ= -50.3823 XXXY= 56.9513 XXXZ= 50.6530 YYYX= 2.7974 YYYZ= -0.0596 ZZZX= 3.6547 ZZZY= -0.0177 XXYY= -156.4290 XXZZ= -163.4479 YYZZ= -65.0449 XXYZ= -0.2813 YYXZ= 2.7301 ZZXY= 0.5813 N-N= 3.438539058624D+02 E-N=-1.532279135305D+03 KE= 3.594120829943D+02 Exact polarizability: 100.989 1.607 79.319 0.684 0.029 26.502 Approx polarizability: 162.602 0.586 134.478 -0.617 0.062 39.559 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138728 0.000462892 0.000041029 2 6 0.000433368 -0.000350136 -0.000003130 3 6 -0.000363042 -0.000337661 -0.000025743 4 6 -0.000118856 0.000703077 -0.000009787 5 6 0.000690750 -0.000445866 -0.000004479 6 6 -0.000665655 -0.000304650 0.000008868 7 8 0.000180087 0.000213150 -0.000053165 8 7 0.000066992 0.000138970 0.000060276 9 1 -0.000174544 -0.000254165 0.000028102 10 1 0.000172072 0.000152341 -0.000009474 11 1 -0.000162236 0.000143853 0.000001590 12 1 0.000039426 -0.000152060 -0.000199439 13 1 -0.000072700 -0.000175343 0.000143649 14 1 0.000178045 0.000138546 0.000017419 15 1 -0.000064979 0.000067052 0.000004283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703077 RMS 0.000258092 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8539058624 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 343.8539058624 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) = -362.813836057 A.U. after 10 cycles Convg = 0.4946D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16702 -14.33375 -10.23395 -10.21724 -10.18562 Alpha occ. eigenvalues -- -10.18309 -10.17947 -10.17729 -1.04544 -0.90896 Alpha occ. eigenvalues -- -0.82657 -0.74074 -0.71293 -0.62002 -0.59316 Alpha occ. eigenvalues -- -0.53736 -0.50960 -0.49571 -0.44739 -0.42962 Alpha occ. eigenvalues -- -0.41599 -0.39729 -0.39064 -0.36693 -0.35090 Alpha occ. eigenvalues -- -0.33261 -0.27772 -0.24433 -0.18355 Alpha virt. eigenvalues -- 0.00445 0.03455 0.07130 0.08380 0.10515 Alpha virt. eigenvalues -- 0.12746 0.16709 0.17408 0.18125 0.20158 Alpha virt. eigenvalues -- 0.24369 0.26924 0.34064 0.34242 0.35310 Alpha virt. eigenvalues -- 0.35895 0.51079 0.52302 0.52990 0.55481 Alpha virt. eigenvalues -- 0.55889 0.59342 0.60019 0.60443 0.60869 Alpha virt. eigenvalues -- 0.62793 0.63333 0.65888 0.66785 0.68905 Alpha virt. eigenvalues -- 0.71436 0.75640 0.77750 0.81361 0.83618 Alpha virt. eigenvalues -- 0.84479 0.86535 0.89265 0.89914 0.91396 Alpha virt. eigenvalues -- 0.92242 0.94646 0.96789 0.97758 1.00233 Alpha virt. eigenvalues -- 1.02008 1.05194 1.06041 1.16797 1.19500 Alpha virt. eigenvalues -- 1.20631 1.23999 1.25899 1.31848 1.36305 Alpha virt. eigenvalues -- 1.40231 1.45909 1.46249 1.47337 1.52026 Alpha virt. eigenvalues -- 1.53991 1.68112 1.74353 1.77207 1.79113 Alpha virt. eigenvalues -- 1.83873 1.87229 1.90044 1.91284 1.95131 Alpha virt. eigenvalues -- 1.97998 1.98507 2.02322 2.06783 2.10341 Alpha virt. eigenvalues -- 2.13727 2.17335 2.18015 2.26583 2.28440 Alpha virt. eigenvalues -- 2.31779 2.40770 2.43486 2.45547 2.46605 Alpha virt. eigenvalues -- 2.51922 2.59939 2.60712 2.65225 2.68062 Alpha virt. eigenvalues -- 2.73992 2.82327 2.87403 2.90342 2.96813 Alpha virt. eigenvalues -- 3.13890 3.42675 3.83627 3.95274 4.09499 Alpha virt. eigenvalues -- 4.12201 4.20884 4.33600 4.44079 4.76181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.503615 0.506330 -0.011931 -0.035019 -0.023306 0.547036 2 C 0.506330 5.082215 0.488010 -0.018485 -0.041894 -0.067342 3 C -0.011931 0.488010 4.990657 0.551240 -0.048455 -0.038250 4 C -0.035019 -0.018485 0.551240 4.509222 0.537659 -0.018067 5 C -0.023306 -0.041894 -0.048455 0.537659 4.964192 0.538911 6 C 0.547036 -0.067342 -0.038250 -0.018067 0.538911 4.925909 7 O 0.277036 -0.059762 0.004539 0.000244 0.002980 -0.049382 8 N 0.000528 0.005258 -0.069416 0.305368 -0.067815 0.004646 9 H -0.032010 -0.004912 0.000599 -0.000042 -0.000175 0.006207 10 H -0.046011 0.339715 -0.034979 0.003616 0.000716 0.005434 11 H 0.003421 -0.037567 0.343221 -0.043173 0.006074 0.000489 12 H -0.000003 -0.000041 -0.009488 -0.024624 0.005460 -0.000158 13 H -0.000001 -0.000155 0.005358 -0.023532 -0.008946 -0.000045 14 H 0.004417 0.000453 0.005969 -0.044985 0.350598 -0.037657 15 H -0.035586 0.006907 0.000321 0.003874 -0.039102 0.346151 7 8 9 10 11 12 1 C 0.277036 0.000528 -0.032010 -0.046011 0.003421 -0.000003 2 C -0.059762 0.005258 -0.004912 0.339715 -0.037567 -0.000041 3 C 0.004539 -0.069416 0.000599 -0.034979 0.343221 -0.009488 4 C 0.000244 0.305368 -0.000042 0.003616 -0.043173 -0.024624 5 C 0.002980 -0.067815 -0.000175 0.000716 0.006074 0.005460 6 C -0.049382 0.004646 0.006207 0.005434 0.000489 -0.000158 7 O 8.239672 0.000000 0.241057 -0.005552 -0.000053 0.000000 8 N 0.000000 7.001472 0.000000 -0.000115 -0.007783 0.309892 9 H 0.241057 0.000000 0.382856 0.007255 -0.000015 0.000000 10 H -0.005552 -0.000115 0.007255 0.632688 -0.006753 -0.000009 11 H -0.000053 -0.007783 -0.000015 -0.006753 0.629566 0.005551 12 H 0.000000 0.309892 0.000000 -0.000009 0.005551 0.435876 13 H 0.000000 0.311543 0.000000 0.000004 -0.000136 -0.031695 14 H -0.000056 -0.007503 0.000006 0.000015 -0.000201 -0.000129 15 H -0.001232 -0.000096 -0.000331 -0.000197 0.000016 0.000003 13 14 15 1 C -0.000001 0.004417 -0.035586 2 C -0.000155 0.000453 0.006907 3 C 0.005358 0.005969 0.000321 4 C -0.023532 -0.044985 0.003874 5 C -0.008946 0.350598 -0.039102 6 C -0.000045 -0.037657 0.346151 7 O 0.000000 -0.000056 -0.001232 8 N 0.311543 -0.007503 -0.000096 9 H 0.000000 0.000006 -0.000331 10 H 0.000004 0.000015 -0.000197 11 H -0.000136 -0.000201 0.000016 12 H -0.031695 -0.000129 0.000003 13 H 0.423555 0.005299 -0.000008 14 H 0.005299 0.601415 -0.006409 15 H -0.000008 -0.006409 0.579416 Mulliken atomic charges: 1 1 C 0.341485 2 C -0.198730 3 C -0.177395 4 C 0.296703 5 C -0.176896 6 C -0.163882 7 O -0.649491 8 N -0.785979 9 H 0.399505 10 H 0.104173 11 H 0.107342 12 H 0.309364 13 H 0.318761 14 H 0.128766 15 H 0.146274 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341485 2 C -0.094557 3 C -0.070053 4 C 0.296703 5 C -0.048130 6 C -0.017608 7 O -0.249986 8 N -0.157854 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448709 2 C -0.043036 3 C -0.066322 4 C 0.397854 5 C -0.045168 6 C -0.025504 7 O -0.707754 8 N -0.638257 9 H 0.271634 10 H -0.000746 11 H 0.003228 12 H 0.165505 13 H 0.176253 14 H 0.018765 15 H 0.044840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448709 2 C -0.043782 3 C -0.063094 4 C 0.397854 5 C -0.026403 6 C 0.019336 7 O -0.436120 8 N -0.296500 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.2419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1016 Y= -0.9636 Z= 1.2126 Tot= 1.9006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5971 YY= -40.0289 ZZ= -50.3475 XY= 5.0689 XZ= 4.4162 YZ= -0.0117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7274 YY= 3.2956 ZZ= -7.0230 XY= 5.0689 XZ= 4.4162 YZ= -0.0117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0727 YYY= 1.6128 ZZZ= 1.1085 XYY= -0.7494 XXY= -16.0257 XXZ= 14.5072 XZZ= -3.6308 YZZ= 0.1893 YYZ= 0.7334 XYZ= -0.0385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.0779 YYYY= -284.0993 ZZZZ= -50.3839 XXXY= 58.0180 XXXZ= 50.6498 YYYX= 2.9442 YYYZ= -0.0432 ZZZX= 3.6545 ZZZY= -0.0027 XXYY= -156.6649 XXZZ= -163.4631 YYZZ= -65.0525 XXYZ= -0.0886 YYXZ= 2.7277 ZZXY= 0.6413 N-N= 3.438539058624D+02 E-N=-1.532265603585D+03 KE= 3.594137219534D+02 Exact polarizability: 101.052 1.581 79.342 0.684 -0.006 26.501 Approx polarizability: 162.641 0.518 134.564 -0.617 -0.007 39.558 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064885 -0.000166937 0.000037917 2 6 -0.000300515 0.000140588 -0.000009205 3 6 0.000358097 0.000213408 0.000011556 4 6 -0.000129513 -0.000220426 -0.000016621 5 6 0.000067460 0.000166650 -0.000039258 6 6 -0.000003229 0.000211977 0.000012962 7 8 0.000132457 -0.000279371 -0.000040326 8 7 0.000039812 -0.000166988 0.000071131 9 1 -0.000028784 0.000153796 0.000017650 10 1 -0.000226900 -0.000084166 -0.000000966 11 1 0.000185395 -0.000120067 0.000016588 12 1 -0.000075375 0.000168870 0.000135736 13 1 0.000040476 0.000158361 -0.000196255 14 1 -0.000194756 -0.000108153 0.000000962 15 1 0.000200259 -0.000067543 -0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358097 RMS 0.000144416 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8539058624 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 343.8539058624 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) = -362.813839933 A.U. after 9 cycles Convg = 0.6394D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16672 -14.33389 -10.23383 -10.21719 -10.18430 Alpha occ. eigenvalues -- -10.18182 -10.18069 -10.17852 -1.04510 -0.90913 Alpha occ. eigenvalues -- -0.82653 -0.74067 -0.71292 -0.61978 -0.59321 Alpha occ. eigenvalues -- -0.53703 -0.50974 -0.49599 -0.44656 -0.42999 Alpha occ. eigenvalues -- -0.41569 -0.39748 -0.39126 -0.36674 -0.35077 Alpha occ. eigenvalues -- -0.33266 -0.27743 -0.24442 -0.18337 Alpha virt. eigenvalues -- 0.00447 0.03454 0.07349 0.08402 0.10595 Alpha virt. eigenvalues -- 0.12589 0.16655 0.17495 0.18130 0.19966 Alpha virt. eigenvalues -- 0.24413 0.26935 0.34002 0.34267 0.35304 Alpha virt. eigenvalues -- 0.35936 0.51078 0.52258 0.53022 0.55496 Alpha virt. eigenvalues -- 0.55932 0.59370 0.60035 0.60425 0.60865 Alpha virt. eigenvalues -- 0.62828 0.63318 0.65837 0.66808 0.68931 Alpha virt. eigenvalues -- 0.71453 0.75627 0.77752 0.81388 0.83868 Alpha virt. eigenvalues -- 0.84259 0.86641 0.89214 0.89929 0.91259 Alpha virt. eigenvalues -- 0.92250 0.94584 0.96818 0.97777 1.00306 Alpha virt. eigenvalues -- 1.01992 1.05215 1.06079 1.16848 1.19495 Alpha virt. eigenvalues -- 1.20569 1.23946 1.25909 1.31855 1.36302 Alpha virt. eigenvalues -- 1.40240 1.45911 1.46262 1.47331 1.52023 Alpha virt. eigenvalues -- 1.53968 1.68135 1.74354 1.77236 1.79096 Alpha virt. eigenvalues -- 1.83881 1.87233 1.90037 1.91289 1.95133 Alpha virt. eigenvalues -- 1.98019 1.98501 2.02332 2.06780 2.10351 Alpha virt. eigenvalues -- 2.13729 2.17342 2.18004 2.26581 2.28433 Alpha virt. eigenvalues -- 2.31781 2.40807 2.43487 2.45536 2.46631 Alpha virt. eigenvalues -- 2.51928 2.59940 2.60740 2.65216 2.68065 Alpha virt. eigenvalues -- 2.73987 2.82329 2.87408 2.90348 2.96821 Alpha virt. eigenvalues -- 3.13892 3.42678 3.83625 3.95279 4.09533 Alpha virt. eigenvalues -- 4.12181 4.20895 4.33597 4.44082 4.76186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.502475 0.505352 -0.011755 -0.035199 -0.022958 0.548245 2 C 0.505352 5.078291 0.488377 -0.018400 -0.042141 -0.066822 3 C -0.011755 0.488377 4.988047 0.549559 -0.048568 -0.038513 4 C -0.035199 -0.018400 0.549559 4.511207 0.538216 -0.017668 5 C -0.022958 -0.042141 -0.048568 0.538216 4.968685 0.537774 6 C 0.548245 -0.066822 -0.038513 -0.017668 0.537774 4.929110 7 O 0.276781 -0.059536 0.004558 0.000238 0.003010 -0.049655 8 N 0.000527 0.005214 -0.069060 0.305778 -0.068275 0.004667 9 H -0.031847 -0.004617 0.000601 -0.000043 -0.000168 0.006128 10 H -0.045607 0.341946 -0.033482 0.003517 0.000742 0.005303 11 H 0.003307 -0.035865 0.345222 -0.042626 0.005915 0.000525 12 H -0.000004 -0.000038 -0.009524 -0.024060 0.005487 -0.000153 13 H -0.000001 -0.000161 0.005489 -0.023893 -0.009441 -0.000056 14 H 0.004537 0.000413 0.006129 -0.045340 0.348942 -0.039411 15 H -0.035870 0.007098 0.000274 0.004003 -0.040902 0.344620 7 8 9 10 11 12 1 C 0.276781 0.000527 -0.031847 -0.045607 0.003307 -0.000004 2 C -0.059536 0.005214 -0.004617 0.341946 -0.035865 -0.000038 3 C 0.004558 -0.069060 0.000601 -0.033482 0.345222 -0.009524 4 C 0.000238 0.305778 -0.000043 0.003517 -0.042626 -0.024060 5 C 0.003010 -0.068275 -0.000168 0.000742 0.005915 0.005487 6 C -0.049655 0.004667 0.006128 0.005303 0.000525 -0.000153 7 O 8.242238 0.000000 0.242126 -0.005480 -0.000052 0.000000 8 N 0.000000 6.996655 0.000000 -0.000113 -0.007615 0.310340 9 H 0.242126 0.000000 0.378206 0.007065 -0.000014 0.000000 10 H -0.005480 -0.000113 0.007065 0.618514 -0.006472 -0.000009 11 H -0.000052 -0.007615 -0.000014 -0.006472 0.614804 0.005435 12 H 0.000000 0.310340 0.000000 -0.000009 0.005435 0.433383 13 H 0.000000 0.310155 0.000000 0.000004 -0.000131 -0.032092 14 H -0.000057 -0.007732 0.000006 0.000015 -0.000201 -0.000135 15 H -0.001225 -0.000097 -0.000339 -0.000197 0.000015 0.000003 13 14 15 1 C -0.000001 0.004537 -0.035870 2 C -0.000161 0.000413 0.007098 3 C 0.005489 0.006129 0.000274 4 C -0.023893 -0.045340 0.004003 5 C -0.009441 0.348942 -0.040902 6 C -0.000056 -0.039411 0.344620 7 O 0.000000 -0.000057 -0.001225 8 N 0.310155 -0.007732 -0.000097 9 H 0.000000 0.000006 -0.000339 10 H 0.000004 0.000015 -0.000197 11 H -0.000131 -0.000201 0.000015 12 H -0.032092 -0.000135 0.000003 13 H 0.432587 0.005459 -0.000008 14 H 0.005459 0.615158 -0.006680 15 H -0.000008 -0.006680 0.593013 Mulliken atomic charges: 1 1 C 0.342014 2 C -0.199113 3 C -0.177355 4 C 0.294710 5 C -0.176318 6 C -0.164093 7 O -0.652948 8 N -0.780445 9 H 0.402898 10 H 0.114254 11 H 0.117752 12 H 0.311366 13 H 0.312089 14 H 0.118896 15 H 0.136291 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342014 2 C -0.084859 3 C -0.059602 4 C 0.294710 5 C -0.057422 6 C -0.027802 7 O -0.250050 8 N -0.156989 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448395 2 C -0.040529 3 C -0.064626 4 C 0.396709 5 C -0.046378 6 C -0.027633 7 O -0.712531 8 N -0.632997 9 H 0.276507 10 H 0.006901 11 H 0.011001 12 H 0.167800 13 H 0.169024 14 H 0.011302 15 H 0.037055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448395 2 C -0.033628 3 C -0.053624 4 C 0.396709 5 C -0.035076 6 C 0.009422 7 O -0.436025 8 N -0.296173 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.2340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0906 Y= -1.3447 Z= 1.0853 Tot= 2.0434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5920 YY= -40.0237 ZZ= -50.3471 XY= 5.0308 XZ= 4.3894 YZ= -0.0190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7289 YY= 3.2973 ZZ= -7.0262 XY= 5.0308 XZ= 4.3894 YZ= -0.0190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8273 YYY= -0.3626 ZZZ= 0.9525 XYY= -0.8114 XXY= -17.1409 XXZ= 14.0850 XZZ= -3.6344 YZZ= -0.0241 YYZ= 0.5581 XYZ= -0.0609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.0570 YYYY= -284.0466 ZZZZ= -50.3834 XXXY= 57.4909 XXXZ= 50.3146 YYYX= 2.8737 YYYZ= -0.0532 ZZZX= 3.6173 ZZZY= -0.0105 XXYY= -156.6550 XXZZ= -163.4664 YYZZ= -65.0508 XXYZ= -0.1883 YYXZ= 2.6986 ZZXY= 0.6114 N-N= 3.438539058624D+02 E-N=-1.532268277938D+03 KE= 3.594135355247D+02 Exact polarizability: 101.090 1.594 79.344 0.694 0.012 26.507 Approx polarizability: 162.740 0.552 134.547 -0.615 0.025 39.570 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092910 0.000148490 -0.000181914 2 6 0.000078099 -0.000096307 0.000294571 3 6 0.000001722 -0.000087160 0.000291827 4 6 -0.000045539 0.000239721 -0.000203555 5 6 0.000382048 -0.000113416 0.000276562 6 6 -0.000320804 -0.000053586 0.000260069 7 8 0.000146066 -0.000047083 0.000731469 8 7 -0.000159495 -0.000013415 0.000975604 9 1 -0.000101566 -0.000037387 -0.000623170 10 1 -0.000021853 0.000046063 -0.000228384 11 1 0.000008064 0.000024230 -0.000203669 12 1 0.000031197 -0.000087360 -0.000483550 13 1 0.000033690 0.000087277 -0.000476549 14 1 -0.000012204 0.000002912 -0.000200466 15 1 0.000073485 -0.000012981 -0.000228845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975604 RMS 0.000273980 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8539058624 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 343.8539058624 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) = -362.815642978 A.U. after 9 cycles Convg = 0.6232D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16667 -14.33339 -10.23380 -10.21708 -10.18424 Alpha occ. eigenvalues -- -10.18178 -10.18064 -10.17847 -1.04504 -0.90859 Alpha occ. eigenvalues -- -0.82636 -0.74062 -0.71275 -0.61968 -0.59307 Alpha occ. eigenvalues -- -0.53695 -0.50941 -0.49560 -0.44638 -0.42985 Alpha occ. eigenvalues -- -0.41565 -0.39730 -0.39119 -0.36673 -0.35081 Alpha occ. eigenvalues -- -0.33259 -0.27762 -0.24438 -0.18348 Alpha virt. eigenvalues -- 0.00454 0.03471 0.07375 0.08565 0.10638 Alpha virt. eigenvalues -- 0.12720 0.16746 0.17504 0.18149 0.19973 Alpha virt. eigenvalues -- 0.24420 0.26938 0.34026 0.34282 0.35315 Alpha virt. eigenvalues -- 0.35939 0.51088 0.52302 0.52978 0.55501 Alpha virt. eigenvalues -- 0.55918 0.59357 0.60021 0.60446 0.60918 Alpha virt. eigenvalues -- 0.62812 0.63313 0.65946 0.66753 0.68887 Alpha virt. eigenvalues -- 0.71436 0.75677 0.77760 0.81361 0.83872 Alpha virt. eigenvalues -- 0.84266 0.86646 0.89359 0.90002 0.91271 Alpha virt. eigenvalues -- 0.92326 0.94541 0.96772 0.97816 1.00323 Alpha virt. eigenvalues -- 1.01971 1.05169 1.06078 1.16847 1.19518 Alpha virt. eigenvalues -- 1.20580 1.23974 1.25907 1.31858 1.36328 Alpha virt. eigenvalues -- 1.40245 1.45896 1.46255 1.47352 1.52025 Alpha virt. eigenvalues -- 1.54024 1.68140 1.74360 1.77244 1.79102 Alpha virt. eigenvalues -- 1.83890 1.87245 1.90052 1.91296 1.95139 Alpha virt. eigenvalues -- 1.98026 1.98507 2.02335 2.06785 2.10359 Alpha virt. eigenvalues -- 2.13724 2.17359 2.18020 2.26577 2.28459 Alpha virt. eigenvalues -- 2.31785 2.40813 2.43504 2.45551 2.46626 Alpha virt. eigenvalues -- 2.51932 2.59944 2.60745 2.65224 2.68071 Alpha virt. eigenvalues -- 2.73992 2.82338 2.87416 2.90355 2.96828 Alpha virt. eigenvalues -- 3.13898 3.42684 3.83649 3.95286 4.09539 Alpha virt. eigenvalues -- 4.12185 4.20902 4.33602 4.44089 4.76191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.502133 0.505695 -0.012023 -0.035007 -0.023185 0.548549 2 C 0.505695 5.077980 0.488735 -0.018615 -0.042079 -0.066976 3 C -0.012023 0.488735 4.986450 0.550562 -0.047999 -0.038456 4 C -0.035007 -0.018615 0.550562 4.507430 0.539177 -0.017862 5 C -0.023185 -0.042079 -0.047999 0.539177 4.967136 0.538104 6 C 0.548549 -0.066976 -0.038456 -0.017862 0.538104 4.928826 7 O 0.276806 -0.059492 0.004547 0.000244 0.002998 -0.049645 8 N 0.000526 0.005243 -0.068961 0.304837 -0.068185 0.004698 9 H -0.031833 -0.004629 0.000601 -0.000043 -0.000167 0.006129 10 H -0.045556 0.341874 -0.033398 0.003499 0.000750 0.005291 11 H 0.003312 -0.035863 0.345192 -0.042825 0.005917 0.000526 12 H -0.000003 -0.000031 -0.008993 -0.024263 0.005330 -0.000153 13 H 0.000000 -0.000160 0.005331 -0.024085 -0.008918 -0.000049 14 H 0.004543 0.000414 0.006131 -0.045546 0.348911 -0.039409 15 H -0.035840 0.007087 0.000281 0.003988 -0.040820 0.344549 7 8 9 10 11 12 1 C 0.276806 0.000526 -0.031833 -0.045556 0.003312 -0.000003 2 C -0.059492 0.005243 -0.004629 0.341874 -0.035863 -0.000031 3 C 0.004547 -0.068961 0.000601 -0.033398 0.345192 -0.008993 4 C 0.000244 0.304837 -0.000043 0.003499 -0.042825 -0.024263 5 C 0.002998 -0.068185 -0.000167 0.000750 0.005917 0.005330 6 C -0.049645 0.004698 0.006129 0.005291 0.000526 -0.000153 7 O 8.242022 0.000000 0.242086 -0.005478 -0.000052 0.000000 8 N 0.000000 7.006382 0.000000 -0.000114 -0.007550 0.311329 9 H 0.242086 0.000000 0.378337 0.007066 -0.000014 0.000000 10 H -0.005478 -0.000114 0.007066 0.618378 -0.006468 -0.000009 11 H -0.000052 -0.007550 -0.000014 -0.006468 0.615370 0.005386 12 H 0.000000 0.311329 0.000000 -0.000009 0.005386 0.426784 13 H 0.000000 0.311154 0.000000 0.000004 -0.000130 -0.031291 14 H -0.000058 -0.007665 0.000006 0.000015 -0.000201 -0.000134 15 H -0.001219 -0.000098 -0.000339 -0.000197 0.000016 0.000003 13 14 15 1 C 0.000000 0.004543 -0.035840 2 C -0.000160 0.000414 0.007087 3 C 0.005331 0.006131 0.000281 4 C -0.024085 -0.045546 0.003988 5 C -0.008918 0.348911 -0.040820 6 C -0.000049 -0.039409 0.344549 7 O 0.000000 -0.000058 -0.001219 8 N 0.311154 -0.007665 -0.000098 9 H 0.000000 0.000006 -0.000339 10 H 0.000004 0.000015 -0.000197 11 H -0.000130 -0.000201 0.000016 12 H -0.031291 -0.000134 0.000003 13 H 0.425929 0.005409 -0.000008 14 H 0.005409 0.615748 -0.006677 15 H -0.000008 -0.006677 0.592942 Mulliken atomic charges: 1 1 C 0.341883 2 C -0.199183 3 C -0.178000 4 C 0.298510 5 C -0.176969 6 C -0.164121 7 O -0.652758 8 N -0.791597 9 H 0.402801 10 H 0.114343 11 H 0.117385 12 H 0.316044 13 H 0.316815 14 H 0.118511 15 H 0.136333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341883 2 C -0.084839 3 C -0.060615 4 C 0.298510 5 C -0.058457 6 C -0.027788 7 O -0.249957 8 N -0.158737 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448380 2 C -0.040895 3 C -0.064218 4 C 0.397417 5 C -0.045977 6 C -0.027996 7 O -0.712102 8 N -0.643549 9 H 0.276371 10 H 0.006957 11 H 0.010769 12 H 0.172709 13 H 0.174004 14 H 0.011055 15 H 0.037076 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448380 2 C -0.033938 3 C -0.053449 4 C 0.397417 5 C -0.034923 6 C 0.009080 7 O -0.435731 8 N -0.296837 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 974.1932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0972 Y= -1.3446 Z= 1.3399 Tot= 2.1925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5496 YY= -40.0111 ZZ= -50.3473 XY= 5.0301 XZ= 4.4437 YZ= -0.0177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7531 YY= 3.2916 ZZ= -7.0446 XY= 5.0301 XZ= 4.4437 YZ= -0.0177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0315 YYY= -0.3646 ZZZ= 1.2644 XYY= -0.7485 XXY= -17.1379 XXZ= 14.9275 XZZ= -3.6339 YZZ= -0.0241 YYZ= 0.9099 XYZ= -0.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.1140 YYYY= -284.0425 ZZZZ= -50.3829 XXXY= 57.4823 XXXZ= 50.9912 YYYX= 2.8686 YYYZ= -0.0496 ZZZX= 3.6922 ZZZY= -0.0099 XXYY= -156.4177 XXZZ= -163.4444 YYZZ= -65.0429 XXYZ= -0.1817 YYXZ= 2.7594 ZZXY= 0.6114 N-N= 3.438539058624D+02 E-N=-1.532277138540D+03 KE= 3.594122372691D+02 Exact polarizability: 100.949 1.594 79.309 0.673 0.011 26.496 Approx polarizability: 162.503 0.552 134.481 -0.620 0.030 39.547 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102032 0.000145896 0.000261029 2 6 0.000058223 -0.000112226 -0.000307000 3 6 -0.000009926 -0.000034788 -0.000305704 4 6 -0.000211442 0.000239658 0.000178401 5 6 0.000369059 -0.000165093 -0.000320039 6 6 -0.000341128 -0.000039245 -0.000238356 7 8 0.000158438 -0.000032257 -0.000824835 8 7 0.000276270 -0.000014549 -0.000848008 9 1 -0.000097403 -0.000048267 0.000668882 10 1 -0.000023314 0.000048034 0.000217818 11 1 0.000006048 0.000026301 0.000221545 12 1 -0.000070936 0.000116554 0.000421215 13 1 -0.000069713 -0.000116483 0.000425384 14 1 -0.000014034 0.000000892 0.000218540 15 1 0.000071889 -0.000014428 0.000231126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848008 RMS 0.000276609 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 6.2670181146D-04 Isotropic polarizability= 68.95 Bohr**3. 1 2 3 1 0.101025D+03 2 0.159415D+01 0.793273D+02 3 0.683554D+00 0.116085D-01 0.265008D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.6197923428D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.8194334573D-03 Max difference in off-diagonal hyperpolarizabilities= 1.7306341949D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.590734D+02 K= 2 block: 1 2 1 -0.166139D+02 2 0.674317D+01 -0.610180D+01 K= 3 block: 1 2 3 1 0.371407D+02 2 -0.468771D-01 0.929303D+01 3 0.573646D+01 0.185447D+00 0.297016D+01 Full mass-weighted force constant matrix: Low frequencies --- -2.0528 -0.0014 -0.0011 -0.0004 9.0321 17.5753 Low frequencies --- 153.6545 230.8966 305.9199 Diagonal vibrational polarizability: 30.2690974 13.1331828 46.6458120 Diagonal vibrational hyperpolarizability: 77.0150886 1.2193649 35.5579907 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 -- 153.6543 230.8953 305.9199 Red. masses -- 5.0155 1.0510 1.0943 Frc consts -- 0.0698 0.0330 0.0603 IR Inten -- 2.6617 24.0753 119.0866 Raman Activ -- 0.1944 0.6673 3.2070 Depolar (P) -- 0.6492 0.7499 0.7493 Depolar (U) -- 0.7873 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.01 6 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.02 7 8 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.07 8 7 -0.02 0.00 -0.30 0.00 0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.01 -0.99 10 1 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.08 11 1 0.00 0.00 0.20 0.00 0.00 0.09 0.00 0.00 0.00 12 1 0.09 -0.01 -0.44 -0.02 -0.27 -0.64 0.00 0.00 0.01 13 1 0.09 0.00 -0.42 0.02 -0.28 0.64 0.00 0.00 0.01 14 1 0.00 0.00 0.20 0.00 0.00 -0.09 0.00 0.00 -0.02 15 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 328.8407 361.4143 420.9663 Red. masses -- 3.8271 5.4782 3.1798 Frc consts -- 0.2438 0.4216 0.3320 IR Inten -- 3.9085 7.0862 1.5946 Raman Activ -- 0.2273 1.7738 0.0370 Depolar (P) -- 0.6842 0.6335 0.7443 Depolar (U) -- 0.8125 0.7756 0.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.00 0.27 0.00 0.00 0.00 2 6 0.03 0.12 0.00 0.00 0.00 0.21 0.00 0.00 0.23 3 6 -0.01 0.14 0.00 0.00 0.00 -0.20 0.00 0.00 -0.23 4 6 0.00 0.12 0.00 0.00 0.00 -0.26 0.00 0.00 -0.01 5 6 0.01 0.13 0.00 0.00 0.00 -0.22 0.00 0.00 0.22 6 6 -0.03 0.11 0.00 0.00 0.00 0.24 0.00 0.00 -0.22 7 8 -0.02 -0.25 0.00 0.00 0.00 -0.19 0.00 0.00 -0.01 8 7 0.00 -0.27 0.00 0.03 0.00 0.15 0.00 0.01 0.00 9 1 0.25 -0.35 0.02 0.00 0.00 -0.16 -0.01 0.00 0.16 10 1 0.04 0.11 0.00 0.00 0.00 0.26 0.01 0.00 0.45 11 1 0.01 0.15 -0.01 0.00 0.00 -0.24 0.00 0.00 -0.43 12 1 -0.30 -0.41 0.05 -0.14 0.01 0.35 -0.01 -0.05 -0.12 13 1 0.30 -0.41 -0.04 -0.14 -0.01 0.35 0.00 -0.06 0.14 14 1 -0.01 0.15 0.02 0.00 0.00 -0.30 0.00 0.00 0.42 15 1 -0.02 0.12 0.00 0.00 0.00 0.28 -0.01 0.00 -0.41 7 8 9 A A A Frequencies -- 437.7416 472.3475 520.0849 Red. masses -- 3.3072 7.4488 2.1665 Frc consts -- 0.3734 0.9792 0.3453 IR Inten -- 7.2117 0.3225 28.3797 Raman Activ -- 0.3622 7.4135 0.3750 Depolar (P) -- 0.6830 0.4412 0.5556 Depolar (U) -- 0.8117 0.6122 0.7143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 0.00 0.28 0.01 0.00 0.00 0.00 0.22 2 6 -0.06 0.15 0.00 0.03 -0.11 0.00 0.00 0.00 -0.04 3 6 -0.07 -0.11 0.00 -0.04 -0.14 -0.01 0.00 0.00 -0.05 4 6 0.01 -0.15 0.00 -0.29 -0.01 0.00 0.00 0.00 0.21 5 6 0.07 -0.12 0.00 -0.03 0.12 0.00 0.00 0.00 -0.04 6 6 0.06 0.14 0.00 0.03 0.14 0.00 0.00 0.00 -0.04 7 8 -0.03 -0.18 0.00 0.37 -0.02 0.00 -0.01 0.00 -0.05 8 7 0.01 0.13 0.00 -0.37 0.01 0.01 -0.01 0.00 -0.02 9 1 0.29 -0.31 0.00 0.37 -0.02 0.00 0.00 0.00 -0.06 10 1 -0.21 0.24 0.01 -0.17 0.00 0.00 0.00 0.00 -0.45 11 1 -0.23 -0.20 0.01 0.13 -0.04 -0.02 0.00 0.00 -0.46 12 1 0.26 0.23 -0.07 -0.34 0.01 -0.02 0.10 -0.01 -0.17 13 1 -0.23 0.23 0.06 -0.37 0.02 -0.02 0.10 0.01 -0.17 14 1 0.21 -0.21 -0.01 0.16 0.01 -0.02 0.00 0.00 -0.45 15 1 0.24 0.25 -0.01 -0.15 0.03 0.00 0.00 0.00 -0.45 10 11 12 A A A Frequencies -- 660.5554 672.5550 713.2051 Red. masses -- 6.7786 1.6888 3.5675 Frc consts -- 1.7426 0.4501 1.0691 IR Inten -- 1.1078 289.1933 68.5298 Raman Activ -- 6.2304 6.0251 1.6636 Depolar (P) -- 0.7428 0.7267 0.6388 Depolar (U) -- 0.8524 0.8417 0.7796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.01 0.00 -0.09 -0.01 0.00 0.25 2 6 0.30 0.17 0.00 0.03 0.02 0.05 0.04 0.02 -0.13 3 6 0.30 -0.19 0.00 0.03 -0.01 -0.07 0.04 -0.01 0.11 4 6 0.00 -0.09 0.00 0.02 0.00 0.05 0.01 0.00 -0.27 5 6 -0.30 -0.18 0.00 0.02 0.00 -0.07 0.04 0.01 0.12 6 6 -0.30 0.18 0.00 0.03 -0.02 0.05 0.04 -0.02 -0.14 7 8 0.00 0.10 0.00 -0.04 0.00 0.01 -0.05 0.00 -0.02 8 7 0.01 -0.08 -0.01 -0.11 0.00 0.12 -0.10 0.00 0.11 9 1 -0.09 0.13 0.00 -0.03 0.00 0.01 -0.03 -0.01 -0.05 10 1 0.22 0.22 -0.01 0.06 0.00 0.21 0.07 0.00 -0.22 11 1 0.23 -0.23 -0.01 0.03 -0.01 -0.01 0.05 0.00 0.44 12 1 -0.10 -0.12 0.03 0.27 -0.11 -0.58 0.10 -0.09 -0.34 13 1 0.08 -0.13 0.03 0.27 0.10 -0.58 0.10 0.09 -0.34 14 1 -0.23 -0.22 0.01 0.02 0.00 -0.02 0.04 0.00 0.42 15 1 -0.24 0.22 -0.01 0.05 0.00 0.20 0.07 0.00 -0.26 13 14 15 A A A Frequencies -- 778.0998 802.3607 833.6151 Red. masses -- 3.0423 1.3268 1.7074 Frc consts -- 1.0852 0.5033 0.6991 IR Inten -- 1.9032 16.0867 68.6770 Raman Activ -- 0.8141 6.9032 2.0142 Depolar (P) -- 0.7489 0.7316 0.3164 Depolar (U) -- 0.8565 0.8450 0.4808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.11 2 6 0.14 0.02 0.04 0.01 0.00 -0.10 -0.01 0.01 0.05 3 6 0.14 -0.04 0.03 0.01 0.00 -0.09 -0.02 0.02 0.04 4 6 -0.06 0.00 0.01 -0.01 0.00 0.05 0.01 0.00 -0.13 5 6 0.14 0.04 0.01 0.01 0.01 0.05 -0.02 -0.01 0.12 6 6 0.14 -0.02 0.02 0.01 0.00 0.05 -0.01 -0.01 0.10 7 8 -0.20 0.01 0.01 -0.02 0.00 -0.01 0.03 0.00 0.02 8 7 -0.17 0.00 -0.06 -0.01 0.00 -0.02 0.00 0.00 0.05 9 1 -0.15 -0.02 0.01 -0.02 0.00 0.03 0.02 0.00 0.04 10 1 0.23 -0.04 -0.19 0.03 -0.01 0.66 -0.01 0.01 -0.27 11 1 0.25 0.03 -0.28 0.03 0.00 0.54 -0.04 0.01 -0.16 12 1 -0.36 0.05 0.29 -0.04 0.03 0.08 0.05 -0.03 -0.08 13 1 -0.35 -0.06 0.30 -0.05 0.00 0.03 0.04 0.04 -0.10 14 1 0.24 -0.03 -0.15 0.03 0.00 -0.36 -0.04 -0.01 -0.67 15 1 0.24 0.04 -0.03 0.02 0.00 -0.31 -0.02 -0.01 -0.59 16 17 18 A A A Frequencies -- 865.4051 899.9797 932.1342 Red. masses -- 5.7218 1.2933 1.2863 Frc consts -- 2.5248 0.6172 0.6585 IR Inten -- 6.4906 1.0254 0.1648 Raman Activ -- 40.0370 2.5943 1.9479 Depolar (P) -- 0.1151 0.7489 0.7468 Depolar (U) -- 0.2065 0.8564 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 2 6 0.07 0.28 -0.02 -0.01 0.00 -0.10 0.00 0.00 -0.01 3 6 -0.05 0.30 0.00 0.00 0.00 0.12 0.00 0.00 0.01 4 6 0.02 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 5 6 -0.06 -0.30 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 6 6 0.06 -0.29 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 7 8 0.16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 7 -0.17 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 10 1 0.27 0.18 0.09 -0.01 0.00 0.65 0.00 0.00 0.01 11 1 -0.22 0.22 -0.01 0.00 0.00 -0.74 0.00 0.00 -0.03 12 1 -0.26 0.01 0.09 0.01 -0.01 -0.03 -0.01 0.00 0.00 13 1 -0.24 -0.02 0.09 0.02 0.00 -0.01 0.00 -0.01 0.02 14 1 -0.23 -0.21 0.06 0.00 0.00 -0.03 0.00 0.01 0.65 15 1 0.28 -0.18 0.08 0.00 0.00 0.02 0.01 0.00 -0.74 19 20 21 A A A Frequencies -- 1028.9046 1098.7254 1160.2898 Red. masses -- 2.6321 1.4863 1.1867 Frc consts -- 1.6417 1.0571 0.9413 IR Inten -- 0.3050 7.8688 11.6302 Raman Activ -- 0.0200 2.1978 1.4095 Depolar (P) -- 0.7098 0.7500 0.7487 Depolar (U) -- 0.8303 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 2 6 0.02 0.20 0.00 0.05 0.04 0.00 0.04 0.01 0.00 3 6 0.02 -0.18 0.00 -0.03 0.08 0.00 -0.05 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 5 6 0.02 0.19 0.00 0.04 0.07 0.00 0.06 -0.02 0.00 6 6 0.02 -0.19 0.00 -0.05 0.05 0.00 -0.04 0.01 0.00 7 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 7 0.02 0.00 -0.01 0.00 -0.07 0.00 0.00 0.06 0.00 9 1 0.03 0.00 0.00 -0.17 0.07 0.00 -0.08 0.03 0.00 10 1 -0.27 0.36 0.00 0.33 -0.11 0.00 0.24 -0.10 0.00 11 1 -0.29 -0.35 -0.01 -0.17 0.02 -0.02 -0.41 -0.21 0.00 12 1 0.02 0.01 0.03 0.51 0.14 -0.11 -0.36 -0.08 0.08 13 1 -0.01 0.00 0.03 -0.51 0.14 0.11 0.36 -0.09 -0.08 14 1 -0.26 0.35 -0.01 0.20 -0.02 0.02 0.46 -0.26 0.00 15 1 -0.32 -0.39 0.01 -0.36 -0.12 0.00 -0.33 -0.15 0.00 22 23 24 A A A Frequencies -- 1204.2268 1207.8295 1292.9505 Red. masses -- 1.1176 1.3729 2.3856 Frc consts -- 0.9549 1.1801 2.3497 IR Inten -- 1.8353 156.6894 131.7016 Raman Activ -- 6.3610 6.5703 0.5044 Depolar (P) -- 0.3488 0.5441 0.7221 Depolar (U) -- 0.5172 0.7048 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.05 0.11 0.00 0.23 -0.04 0.00 2 6 -0.04 0.02 0.00 0.02 -0.05 0.00 0.01 -0.04 0.00 3 6 0.04 0.03 0.00 -0.03 -0.01 0.00 0.00 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.17 -0.01 0.01 5 6 0.03 -0.04 0.00 -0.01 -0.02 0.00 -0.02 -0.06 0.00 6 6 -0.03 -0.03 0.00 -0.01 -0.05 0.00 0.03 0.07 0.00 7 8 -0.02 0.00 0.00 -0.07 0.06 0.00 -0.11 -0.01 0.00 8 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 -0.01 9 1 0.03 -0.02 0.00 0.79 -0.30 -0.01 -0.22 0.03 0.00 10 1 -0.45 0.25 0.00 0.28 -0.21 0.00 -0.45 0.23 0.00 11 1 0.47 0.27 0.01 0.00 0.01 0.00 -0.44 -0.17 0.00 12 1 0.03 0.01 -0.01 0.08 0.02 -0.02 -0.17 -0.02 0.03 13 1 0.00 0.00 0.00 -0.07 0.02 0.02 -0.14 0.02 0.02 14 1 0.35 -0.22 0.01 -0.14 0.05 0.00 -0.43 0.18 0.00 15 1 -0.44 -0.26 0.00 -0.26 -0.20 0.00 -0.26 -0.10 0.00 25 26 27 A A A Frequencies -- 1314.3423 1370.7857 1382.6911 Red. masses -- 5.7399 1.7239 2.3696 Frc consts -- 5.8422 1.9085 2.6691 IR Inten -- 0.2696 12.7612 42.8196 Raman Activ -- 15.3483 0.6755 1.6397 Depolar (P) -- 0.1381 0.3504 0.5134 Depolar (U) -- 0.2427 0.5190 0.6785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.05 0.00 -0.01 0.02 0.00 0.01 0.17 0.00 2 6 -0.17 -0.07 0.00 0.10 -0.07 0.00 0.10 -0.04 0.00 3 6 0.16 -0.04 0.00 -0.02 -0.01 0.00 -0.16 -0.08 0.00 4 6 0.39 -0.02 0.01 0.02 0.16 0.00 0.00 0.09 0.00 5 6 0.16 0.02 0.00 0.03 0.00 0.00 0.15 -0.10 0.00 6 6 -0.14 0.06 0.00 -0.12 -0.07 0.00 -0.07 -0.02 0.00 7 8 0.15 0.01 0.00 0.00 0.02 0.00 0.03 -0.05 0.00 8 7 -0.20 0.01 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 9 1 0.29 -0.04 0.00 0.15 -0.05 0.00 -0.60 0.22 0.01 10 1 0.03 -0.23 0.00 -0.43 0.22 0.00 0.14 -0.06 0.00 11 1 -0.01 -0.16 0.01 -0.33 -0.18 0.00 0.34 0.19 0.00 12 1 -0.38 -0.03 0.07 0.26 0.07 -0.06 0.07 0.02 -0.03 13 1 -0.32 0.02 0.05 -0.30 0.07 0.07 -0.06 0.02 0.02 14 1 -0.13 0.22 0.00 0.36 -0.19 0.00 -0.43 0.24 0.00 15 1 -0.32 -0.02 0.00 0.38 0.21 0.00 -0.19 -0.09 0.00 28 29 30 A A A Frequencies -- 1507.0809 1570.0783 1655.9677 Red. masses -- 2.7997 2.7316 5.8760 Frc consts -- 3.7465 3.9674 9.4937 IR Inten -- 28.1402 185.7511 4.6198 Raman Activ -- 0.1708 0.1976 1.8670 Depolar (P) -- 0.4539 0.6225 0.7360 Depolar (U) -- 0.6244 0.7674 0.8479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 0.00 0.19 0.01 0.00 -0.01 0.37 0.00 2 6 -0.13 -0.04 0.00 -0.12 0.10 0.00 0.11 -0.21 0.00 3 6 0.15 -0.03 0.00 -0.09 -0.11 0.00 0.05 0.17 0.00 4 6 -0.03 0.18 0.00 0.19 0.03 0.00 0.03 -0.33 0.00 5 6 -0.14 -0.05 0.00 -0.11 0.08 0.00 -0.13 0.20 0.00 6 6 0.17 -0.01 0.00 -0.08 -0.10 0.00 -0.04 -0.19 0.00 7 8 0.02 -0.05 0.00 -0.04 -0.01 0.00 0.02 -0.05 0.00 8 7 0.01 -0.06 0.00 -0.04 -0.01 -0.01 0.00 0.05 0.00 9 1 -0.40 0.13 0.00 -0.16 0.04 0.00 -0.40 0.14 0.01 10 1 0.19 -0.24 0.00 0.44 -0.20 0.00 -0.27 0.00 0.00 11 1 -0.30 -0.29 0.00 0.41 0.14 0.00 -0.21 0.04 0.00 12 1 0.28 0.05 -0.06 -0.07 -0.01 0.01 -0.26 -0.07 0.04 13 1 -0.24 0.05 0.05 -0.14 0.03 0.03 0.19 -0.03 -0.06 14 1 0.15 -0.24 0.00 0.42 -0.20 0.00 0.32 -0.05 0.00 15 1 -0.28 -0.29 0.00 0.36 0.13 0.00 0.21 -0.07 0.00 31 32 33 A A A Frequencies -- 1684.3180 1698.4959 3162.1528 Red. masses -- 2.1593 1.7000 1.0872 Frc consts -- 3.6092 2.8895 6.4052 IR Inten -- 18.5233 39.4265 24.4826 Raman Activ -- 11.6595 43.5981 64.8310 Depolar (P) -- 0.5780 0.4513 0.5770 Depolar (U) -- 0.7325 0.6219 0.7317 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 0.07 0.01 0.00 0.00 0.00 0.00 2 6 -0.13 0.02 0.00 -0.08 0.02 0.00 -0.04 -0.07 0.00 3 6 0.14 0.05 0.00 0.10 0.03 0.00 -0.02 0.03 0.00 4 6 -0.09 -0.02 -0.01 -0.10 -0.01 0.02 0.00 0.00 0.00 5 6 0.13 -0.02 0.00 0.09 -0.02 0.00 0.00 0.00 0.00 6 6 -0.14 -0.05 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 7 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 7 -0.06 0.00 -0.02 0.10 0.00 0.02 0.00 0.00 0.00 9 1 -0.06 0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 10 1 0.11 -0.11 0.00 0.08 -0.07 0.00 0.44 0.77 0.00 11 1 -0.15 -0.11 0.00 -0.09 -0.07 0.00 0.21 -0.40 0.00 12 1 0.46 0.35 0.20 -0.49 -0.40 -0.24 0.00 0.00 0.00 13 1 0.49 -0.36 0.19 -0.47 0.40 -0.24 0.00 0.00 0.00 14 1 -0.12 0.12 0.00 -0.07 0.08 0.00 0.02 0.03 0.00 15 1 0.14 0.11 0.00 0.09 0.07 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3177.0908 3183.4224 3213.0032 Red. masses -- 1.0888 1.0933 1.0928 Frc consts -- 6.4750 6.5280 6.6471 IR Inten -- 19.1674 18.4373 8.2345 Raman Activ -- 72.2941 129.8184 131.8900 Depolar (P) -- 0.5144 0.1703 0.2322 Depolar (U) -- 0.6794 0.2910 0.3769 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 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.07 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.04 -0.07 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.00 0.23 0.39 0.00 -0.01 -0.02 0.00 11 1 0.06 -0.11 0.00 -0.42 0.77 0.01 0.02 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.48 -0.84 0.01 -0.05 -0.10 0.00 0.11 0.19 0.00 15 1 -0.11 0.19 0.00 -0.03 0.06 0.00 -0.48 0.84 0.00 37 38 39 A A A Frequencies -- 3531.4547 3627.1451 3757.8213 Red. masses -- 1.0484 1.0968 1.0660 Frc consts -- 7.7033 8.5016 8.8687 IR Inten -- 5.2770 5.1609 36.6979 Raman Activ -- 184.5914 72.0407 113.9285 Depolar (P) -- 0.1561 0.7500 0.2845 Depolar (U) -- 0.2700 0.8571 0.4430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 8 7 0.04 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.92 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.29 0.59 -0.25 0.30 -0.58 0.27 0.00 0.00 0.00 13 1 -0.30 -0.59 -0.25 -0.30 -0.57 -0.28 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 109.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 323.605551227.869101549.46920 X 0.99994 0.00969 0.00580 Y -0.00969 0.99995 -0.00005 Z -0.00580 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26765 0.07054 0.05590 Rotational constants (GHZ): 5.57698 1.46982 1.16475 Zero-point vibrational energy 318317.6 (Joules/Mol) 76.07974 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 221.07 332.21 440.15 473.13 519.99 (Kelvin) 605.68 629.81 679.60 748.29 950.39 967.66 1026.14 1119.51 1154.42 1199.38 1245.12 1294.87 1341.13 1480.36 1580.82 1669.40 1732.61 1737.80 1860.27 1891.04 1972.25 1989.38 2168.35 2258.99 2382.57 2423.36 2443.75 4549.63 4571.12 4580.23 4622.79 5080.97 5218.65 5406.66 Zero-point correction= 0.121241 (Hartree/Particle) Thermal correction to Energy= 0.128311 Thermal correction to Enthalpy= 0.129255 Thermal correction to Gibbs Free Energy= 0.090463 Sum of electronic and zero-point Energies= -362.693453 Sum of electronic and thermal Energies= -362.686383 Sum of electronic and thermal Enthalpies= -362.685439 Sum of electronic and thermal Free Energies= -362.724231 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.516 27.881 81.644 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.976 Rotational 0.889 2.981 27.912 Vibrational 78.739 21.920 13.756 Vibration 1 0.619 1.899 2.626 Vibration 2 0.653 1.794 1.872 Vibration 3 0.696 1.662 1.384 Vibration 4 0.712 1.618 1.266 Vibration 5 0.736 1.552 1.116 Vibration 6 0.783 1.425 0.889 Vibration 7 0.798 1.388 0.834 Vibration 8 0.829 1.311 0.731 Vibration 9 0.875 1.206 0.610 Q Log10(Q) Ln(Q) Total Bot 0.245434D-41 -41.610065 -95.810715 Total V=0 0.143452D+15 14.156707 32.597022 Vib (Bot) 0.195210D-54 -54.709497 -125.973272 Vib (Bot) 1 0.131824D+01 0.119993 0.276295 Vib (Bot) 2 0.852686D+00 -0.069211 -0.159364 Vib (Bot) 3 0.619569D+00 -0.207910 -0.478732 Vib (Bot) 4 0.568601D+00 -0.245192 -0.564576 Vib (Bot) 5 0.506670D+00 -0.295275 -0.679895 Vib (Bot) 6 0.416802D+00 -0.380070 -0.875144 Vib (Bot) 7 0.395625D+00 -0.402716 -0.927289 Vib (Bot) 8 0.356391D+00 -0.448073 -1.031727 Vib (Bot) 9 0.310336D+00 -0.508167 -1.170098 Vib (V=0) 0.114097D+02 1.057275 2.434465 Vib (V=0) 1 0.190988D+01 0.281005 0.647038 Vib (V=0) 2 0.148847D+01 0.172740 0.397749 Vib (V=0) 3 0.129616D+01 0.112658 0.259403 Vib (V=0) 4 0.125717D+01 0.099394 0.228864 Vib (V=0) 5 0.121184D+01 0.083445 0.192139 Vib (V=0) 6 0.115094D+01 0.061053 0.140580 Vib (V=0) 7 0.113759D+01 0.055985 0.128911 Vib (V=0) 8 0.111402D+01 0.046891 0.107971 Vib (V=0) 9 0.108848D+01 0.036820 0.084782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447621D+08 7.650910 17.616872 Rotational 0.280881D+06 5.448522 12.545685 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175203 -0.000013779 0.000040083 2 6 0.000123583 0.000010316 -0.000006468 3 6 0.000050976 -0.000032794 -0.000006736 4 6 -0.000272299 0.000001199 -0.000013341 5 6 0.000302255 0.000262524 -0.000024003 6 6 -0.000116996 -0.000312965 0.000013206 7 8 0.000107412 0.000114104 -0.000047756 8 7 0.000040715 0.000045584 0.000069423 9 1 -0.000009867 -0.000107784 0.000023597 10 1 -0.000052405 0.000003162 -0.000005212 11 1 -0.000019411 0.000018267 0.000009015 12 1 -0.000022846 -0.000010728 -0.000033629 13 1 0.000004310 -0.000023378 -0.000028070 14 1 -0.000007653 -0.000011108 0.000009266 15 1 0.000047429 0.000057381 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312965 RMS 0.000100972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000175( 1) -0.000014( 16) 0.000040( 31) 2 C 0.000124( 2) 0.000010( 17) -0.000006( 32) 3 C 0.000051( 3) -0.000033( 18) -0.000007( 33) 4 C -0.000272( 4) 0.000001( 19) -0.000013( 34) 5 C 0.000302( 5) 0.000263( 20) -0.000024( 35) 6 C -0.000117( 6) -0.000313( 21) 0.000013( 36) 7 O 0.000107( 7) 0.000114( 22) -0.000048( 37) 8 N 0.000041( 8) 0.000046( 23) 0.000069( 38) 9 H -0.000010( 9) -0.000108( 24) 0.000024( 39) 10 H -0.000052( 10) 0.000003( 25) -0.000005( 40) 11 H -0.000019( 11) 0.000018( 26) 0.000009( 41) 12 H -0.000023( 12) -0.000011( 27) -0.000034( 42) 13 H 0.000004( 13) -0.000023( 28) -0.000028( 43) 14 H -0.000008( 14) -0.000011( 29) 0.000009( 44) 15 H 0.000047( 15) 0.000057( 30) 0.000001( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000312965 RMS 0.000100972 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 --- 0.00223 0.00311 0.00735 0.01401 0.01575 Eigenvalues --- 0.01922 0.02193 0.02718 0.04158 0.05134 Eigenvalues --- 0.05661 0.05909 0.06828 0.07018 0.08477 Eigenvalues --- 0.09531 0.10091 0.10790 0.13804 0.16262 Eigenvalues --- 0.19409 0.19935 0.22192 0.25923 0.27778 Eigenvalues --- 0.40397 0.44490 0.59937 0.68326 0.79818 Eigenvalues --- 0.82423 0.91430 0.98228 1.05488 1.08209 Eigenvalues --- 1.09847 1.16068 1.28241 1.30239 Angle between quadratic step and forces= 77.49 degrees. Linear search not attempted -- first point. TrRot= 0.000010 -0.000009 -0.000254 1.004453 -0.000110 -1.004430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.31439 -0.00018 0.00000 -0.00023 -0.00017 -1.31456 Y1 -2.34129 -0.00001 0.00000 -0.00014 -0.00018 -2.34146 Z1 0.02136 0.00004 0.00000 -0.00019 -0.00074 0.02061 X2 1.32305 0.00012 0.00000 0.00011 0.00017 1.32322 Y2 -2.28004 0.00001 0.00000 0.00019 0.00021 -2.27983 Z2 0.00888 -0.00001 0.00000 -0.00032 -0.00071 0.00818 X3 2.60454 0.00005 0.00000 -0.00013 -0.00012 2.60442 Y3 0.02433 -0.00003 0.00000 0.00012 0.00017 0.02450 Z3 -0.01927 -0.00001 0.00000 0.00008 -0.00002 -0.01929 X4 1.28098 -0.00027 0.00000 -0.00050 -0.00055 1.28044 Y4 2.31787 0.00000 0.00000 0.00023 0.00025 2.31812 Z4 -0.03510 -0.00001 0.00000 0.00000 0.00004 -0.03506 X5 -1.37287 0.00030 0.00000 0.00016 0.00012 -1.37275 Y5 2.22763 0.00026 0.00000 0.00031 0.00027 2.22790 Z5 -0.02281 -0.00002 0.00000 -0.00004 -0.00017 -0.02298 X6 -2.65608 -0.00012 0.00000 -0.00012 -0.00011 -2.65619 Y6 -0.06615 -0.00031 0.00000 -0.00037 -0.00044 -0.06658 Z6 0.00566 0.00001 0.00000 0.00010 -0.00032 0.00534 X7 -2.68286 0.00011 0.00000 0.00045 0.00057 -2.68230 Y7 -4.55012 0.00011 0.00000 -0.00027 -0.00035 -4.55047 Z7 0.05701 -0.00005 0.00000 -0.00176 -0.00259 0.05442 X8 2.56587 0.00004 0.00000 0.00012 0.00003 2.56590 Y8 4.64315 0.00005 0.00000 -0.00007 -0.00001 4.64314 Z8 -0.18807 0.00007 0.00000 0.00037 0.00070 -0.18736 X9 -1.51419 -0.00001 0.00000 -0.00010 0.00005 -1.51415 Y9 -5.96027 -0.00011 0.00000 -0.00096 -0.00101 -5.96128 Z9 0.04052 0.00002 0.00000 0.00541 0.00451 0.04503 X10 2.39593 -0.00005 0.00000 -0.00055 -0.00045 2.39548 Y10 -4.03618 0.00000 0.00000 -0.00013 -0.00008 -4.03626 Z10 0.02637 -0.00001 0.00000 -0.00099 -0.00147 0.02490 X11 4.66023 -0.00002 0.00000 -0.00019 -0.00018 4.66006 Y11 0.03538 0.00002 0.00000 0.00068 0.00078 0.03615 Z11 -0.03915 0.00001 0.00000 0.00054 0.00057 -0.03858 X12 4.33285 -0.00002 0.00000 0.00054 0.00041 4.33326 Y12 4.59478 -0.00001 0.00000 -0.00069 -0.00065 4.59413 Z12 0.55065 -0.00003 0.00000 -0.00098 -0.00055 0.55010 X13 1.58586 0.00000 0.00000 0.00077 0.00060 1.58646 Y13 6.11122 -0.00002 0.00000 0.00036 0.00033 6.11156 Z13 0.55667 -0.00003 0.00000 0.00010 0.00051 0.55718 X14 -2.44326 -0.00001 0.00000 -0.00029 -0.00037 -2.44364 Y14 3.98284 -0.00001 0.00000 0.00000 -0.00006 3.98278 Z14 -0.04615 0.00001 0.00000 0.00051 0.00048 -0.04567 X15 -4.70701 0.00005 0.00000 -0.00001 0.00000 -4.70701 Y15 -0.12296 0.00006 0.00000 0.00088 0.00076 -0.12220 Z15 0.01915 0.00000 0.00000 0.00029 -0.00025 0.01890 Item Value Threshold Converged? 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 57 minutes 50.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 13:36:53 2010.