Entering Gaussian System, Link 0=g03 Input=c00010.gjf Output=c00010.log Initial command: l1.exe .\gxx.inp c00010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------- (E)-Benzaldehyde oxime ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18678 0.08573 0.04264 C 1.20495 0.01809 -0.15106 C 1.98982 1.15646 -0.00347 C 1.4044 2.38054 0.33922 C 0.02509 2.45754 0.53337 C -0.76483 1.31765 0.38602 C -1.05315 -1.0882 -0.10213 N -0.58221 -2.2388 -0.41408 O -1.6067 -3.1929 -0.49033 H -2.12654 -0.96195 0.06386 H -1.12309 -3.99931 -0.72897 H 1.65314 -0.93385 -0.4166 H 3.06405 1.09255 -0.15547 H 2.02198 3.26728 0.45364 H -0.4374 3.40413 0.79956 H -1.84009 1.37906 0.53765 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 -0.186777 0.085728 0.042644 2 6 0 1.204947 0.018094 -0.151062 3 6 0 1.989821 1.156456 -0.003467 4 6 0 1.404398 2.380545 0.339218 5 6 0 0.025095 2.457538 0.533367 6 6 0 -0.764826 1.317646 0.386015 7 6 0 -1.053152 -1.088202 -0.102125 8 7 0 -0.582208 -2.238800 -0.414081 9 8 0 -1.606703 -3.192895 -0.490330 10 1 0 -2.126537 -0.961947 0.063855 11 1 0 -1.123093 -3.999306 -0.728970 12 1 0 1.653141 -0.933852 -0.416602 13 1 0 3.064055 1.092545 -0.155465 14 1 0 2.021981 3.267282 0.453642 15 1 0 -0.437400 3.404135 0.799559 16 1 0 -1.840094 1.379064 0.537649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406766 0.000000 3 C 2.426142 1.390569 0.000000 4 C 2.808198 2.421018 1.399481 0.000000 5 C 2.431292 2.794885 2.416849 1.395027 0.000000 6 C 1.403448 2.420184 2.786711 2.416086 1.394647 7 C 1.466177 2.515014 3.782580 4.273937 3.760151 8 N 2.401748 2.890791 4.279217 5.084526 4.829292 9 O 3.612426 4.281463 5.664705 6.388905 5.969767 10 H 2.204709 3.479289 4.629965 4.869864 4.067289 11 H 4.261406 4.679023 6.066175 6.944907 6.678523 12 H 2.153079 1.085169 2.157179 3.408571 3.880013 13 H 3.408935 2.147265 1.086815 2.158267 3.401908 14 H 3.894845 3.404473 2.159993 1.086649 2.156292 15 H 3.412851 3.881527 3.404161 2.156819 1.086648 16 H 2.156665 3.405706 3.874353 3.401333 2.154543 6 7 8 9 10 6 C 0.000000 7 C 2.471744 0.000000 8 N 3.649905 1.281788 0.000000 9 O 4.671373 2.210624 1.402035 0.000000 10 H 2.674806 1.093455 2.060031 2.356795 0.000000 11 H 5.444404 2.978650 1.868448 0.970117 3.295607 12 H 3.400000 2.728872 2.588374 3.966774 3.810197 13 H 3.873525 4.659388 4.945703 6.347686 5.586706 14 H 3.401756 5.360556 6.152372 7.469426 5.937046 15 H 2.152129 4.623123 5.773785 6.822894 4.738893 16 H 1.087643 2.667581 3.946771 4.691911 2.405590 11 12 13 14 15 11 H 0.000000 12 H 4.147537 0.000000 13 H 6.617256 2.482973 0.000000 14 H 8.005834 4.306146 2.487250 0.000000 15 H 7.590620 4.966642 4.302987 2.487356 0.000000 16 H 5.571829 4.296844 4.961167 4.299773 2.477309 16 16 H 0.000000 Stoichiometry C7H7NO Framework group C1[X(C7H7NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003262 -0.209864 -0.000098 2 6 0 -0.507108 1.103578 -0.000016 3 6 0 -1.879376 1.328434 -0.000019 4 6 0 -2.773278 0.251640 0.000081 5 6 0 -2.283143 -1.054449 -0.000002 6 6 0 -0.907396 -1.283273 -0.000069 7 6 0 1.435055 -0.494326 0.000010 8 7 0 2.307583 0.444650 -0.000131 9 8 0 3.606904 -0.082100 0.000151 10 1 0 1.755071 -1.539905 0.000340 11 1 0 4.155974 0.717680 -0.000192 12 1 0 0.190932 1.934440 -0.000048 13 1 0 -2.257465 2.347362 0.000116 14 1 0 -3.844777 0.432460 0.000322 15 1 0 -2.970413 -1.896151 0.000010 16 1 0 -0.526587 -2.302072 -0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1898928 0.8909737 0.7604275 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.006164149228 -0.396585809041 -0.000184557507 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.006164149228 -0.396585809041 -0.000184557507 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.006164149228 -0.396585809041 -0.000184557507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.006164149228 -0.396585809041 -0.000184557507 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.958295078559 2.085460572210 -0.000031091821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.958295078559 2.085460572210 -0.000031091821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.958295078559 2.085460572210 -0.000031091821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.958295078559 2.085460572210 -0.000031091821 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.551506712101 2.510376267949 -0.000035612014 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.551506712101 2.510376267949 -0.000035612014 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.551506712101 2.510376267949 -0.000035612014 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.551506712101 2.510376267949 -0.000035612014 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -5.240736222055 0.475530102212 0.000153023453 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 -5.240736222055 0.475530102212 0.000153023453 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 -5.240736222055 0.475530102212 0.000153023453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -5.240736222055 0.475530102212 0.000153023453 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.314515505779 -1.992619241828 -0.000003936524 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 -4.314515505779 -1.992619241828 -0.000003936524 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 -4.314515505779 -1.992619241828 -0.000003936524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.314515505779 -1.992619241828 -0.000003936524 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.714729909917 -2.425034847807 -0.000131154222 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 -1.714729909917 -2.425034847807 -0.000131154222 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 -1.714729909917 -2.425034847807 -0.000131154222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.714729909917 -2.425034847807 -0.000131154222 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 2.711861775967 -0.934140622853 0.000019133743 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 2.711861775967 -0.934140622853 0.000019133743 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 2.711861775967 -0.934140622853 0.000019133743 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 2.711861775967 -0.934140622853 0.000019133743 0.8000000000D+00 0.1000000000D+01 Atom N8 Shell 29 S 6 bf 106 - 106 4.360699731991 0.840267135871 -0.000248147391 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 4.360699731991 0.840267135871 -0.000248147391 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 4.360699731991 0.840267135871 -0.000248147391 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 32 D 1 bf 115 - 120 4.360699731991 0.840267135871 -0.000248147391 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 6.816061172090 -0.155147306677 0.000285865443 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 O9 Shell 34 SP 3 bf 122 - 125 6.816061172090 -0.155147306677 0.000285865443 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 O9 Shell 35 SP 1 bf 126 - 129 6.816061172090 -0.155147306677 0.000285865443 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 6.816061172090 -0.155147306677 0.000285865443 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 3.316602989833 -2.909998221533 0.000642283946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 3.316602989833 -2.909998221533 0.000642283946 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 7.853653448593 1.356217726305 -0.000362396366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 7.853653448593 1.356217726305 -0.000362396366 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 0.360809651174 3.655561077299 -0.000090147312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 0.360809651174 3.655561077299 -0.000090147312 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -4.265990690270 4.435871560405 0.000218305378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -4.265990690270 4.435871560405 0.000218305378 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -7.265575460168 0.817230351271 0.000609033608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -7.265575460168 0.817230351271 0.000609033608 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -5.613267421732 -3.583206625665 0.000018221420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -5.613267421732 -3.583206625665 0.000018221420 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -0.995105208062 -4.350285890801 -0.000300023125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -0.995105208062 -4.350285890801 -0.000300023125 0.1612777588D+00 0.1000000000D+01 There are 149 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.5910440950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -400.872512848 A.U. after 15 cycles Convg = 0.6105D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10500240D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 37 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= 2.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 282 with in-core refinement. Isotropic polarizability for W= 0.000000 84.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18916 -14.38390 -10.22282 -10.20397 -10.19589 Alpha occ. eigenvalues -- -10.19459 -10.19387 -10.19313 -10.19131 -1.07958 Alpha occ. eigenvalues -- -0.87657 -0.84401 -0.75364 -0.74670 -0.63699 Alpha occ. eigenvalues -- -0.60943 -0.56573 -0.52800 -0.51081 -0.46634 Alpha occ. eigenvalues -- -0.45507 -0.43349 -0.42286 -0.41160 -0.41111 Alpha occ. eigenvalues -- -0.36858 -0.35257 -0.34564 -0.29129 -0.27955 Alpha occ. eigenvalues -- -0.25381 -0.22514 Alpha virt. eigenvalues -- -0.04080 -0.00225 0.05301 0.07167 0.09586 Alpha virt. eigenvalues -- 0.11656 0.14318 0.16093 0.16825 0.17075 Alpha virt. eigenvalues -- 0.18811 0.21315 0.26958 0.29123 0.30397 Alpha virt. eigenvalues -- 0.32917 0.34552 0.39402 0.49708 0.51395 Alpha virt. eigenvalues -- 0.53812 0.54286 0.55442 0.56546 0.56806 Alpha virt. eigenvalues -- 0.59208 0.59365 0.60839 0.61456 0.63259 Alpha virt. eigenvalues -- 0.63930 0.65228 0.66412 0.69943 0.73106 Alpha virt. eigenvalues -- 0.76762 0.77519 0.78892 0.82274 0.82759 Alpha virt. eigenvalues -- 0.83585 0.84358 0.87220 0.88619 0.91709 Alpha virt. eigenvalues -- 0.93531 0.94118 0.95436 0.96661 0.99604 Alpha virt. eigenvalues -- 1.04810 1.06941 1.08277 1.15287 1.16560 Alpha virt. eigenvalues -- 1.20564 1.25063 1.28690 1.30573 1.33473 Alpha virt. eigenvalues -- 1.36941 1.40638 1.42632 1.43140 1.45876 Alpha virt. eigenvalues -- 1.47921 1.48925 1.50876 1.52125 1.56841 Alpha virt. eigenvalues -- 1.71280 1.76282 1.78164 1.81285 1.87375 Alpha virt. eigenvalues -- 1.89354 1.91215 1.92360 1.96946 1.97648 Alpha virt. eigenvalues -- 2.03218 2.05390 2.11182 2.14032 2.15702 Alpha virt. eigenvalues -- 2.16653 2.18426 2.26592 2.27343 2.30724 Alpha virt. eigenvalues -- 2.30987 2.35627 2.43978 2.45406 2.52095 Alpha virt. eigenvalues -- 2.55768 2.58974 2.63107 2.66012 2.71910 Alpha virt. eigenvalues -- 2.73782 2.74709 2.79512 2.87454 2.93633 Alpha virt. eigenvalues -- 2.98730 3.17660 3.41637 3.65537 3.90133 Alpha virt. eigenvalues -- 4.07514 4.09418 4.11449 4.19177 4.32545 Alpha virt. eigenvalues -- 4.40340 4.70203 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18916 -14.38390 -10.22282 -10.20397 -10.19589 1 1 C 1S 0.00002 -0.00001 0.00842 0.99210 -0.03177 2 2S 0.00008 -0.00004 0.00016 0.04980 -0.00219 3 2PX 0.00004 0.00000 -0.00028 0.00012 0.00030 4 2PY -0.00003 0.00001 0.00009 -0.00004 0.00025 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00107 0.00117 0.00462 -0.02009 0.00887 7 3PX -0.00152 0.00029 0.00034 0.00080 -0.00502 8 3PY 0.00075 0.00034 -0.00076 -0.00090 -0.00095 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00003 -0.00059 -0.00916 0.00000 11 4YY 0.00004 0.00004 -0.00035 -0.00905 -0.00010 12 4ZZ 0.00004 -0.00002 -0.00024 -0.00940 0.00010 13 4XY -0.00001 -0.00008 0.00010 0.00000 -0.00008 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 0.00004 0.01979 -0.00180 17 2S 0.00005 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0.00000 0.00000 0.00001 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 -0.00004 0.00087 0.14959 62 2S 0.00003 0.00001 -0.00018 0.00011 0.00682 63 2PX 0.00001 0.00001 0.00003 -0.00001 -0.00031 64 2PY 0.00001 -0.00001 -0.00001 0.00001 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.00029 0.00255 -0.00261 0.00640 67 3PX -0.00006 0.00003 0.00126 -0.00091 0.00340 68 3PY -0.00007 -0.00012 0.00077 -0.00154 0.00206 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00001 0.00001 0.00004 0.00008 -0.00182 71 4YY 0.00000 -0.00001 -0.00001 0.00001 -0.00165 72 4ZZ 0.00002 0.00000 -0.00006 0.00003 -0.00166 73 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 0.00005 0.03162 0.98050 77 2S 0.00002 0.00003 -0.00001 0.00107 0.04915 78 2PX 0.00002 0.00000 -0.00012 -0.00022 -0.00001 79 2PY 0.00000 0.00001 0.00003 -0.00030 0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00004 -0.00002 -0.00240 0.00610 -0.01871 82 3PX 0.00015 -0.00006 0.00126 0.00080 0.00115 83 3PY -0.00024 0.00003 -0.00127 0.00278 -0.00462 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00003 -0.00001 0.00000 -0.00065 -0.00908 86 4YY -0.00002 0.00002 0.00006 -0.00066 -0.00921 87 4ZZ 0.00002 0.00001 -0.00002 -0.00048 -0.00941 88 4XY 0.00000 0.00000 0.00004 -0.00014 0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00001 0.00006 0.99265 -0.00873 0.00023 92 2S 0.00005 0.00042 0.04930 -0.00076 -0.00012 93 2PX 0.00005 -0.00001 0.00013 0.00036 -0.00003 94 2PY -0.00001 0.00002 0.00043 -0.00011 0.00004 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00126 -0.00103 -0.00998 0.00570 0.00113 97 3PX -0.00175 0.00025 0.00185 -0.00173 -0.00059 98 3PY -0.00014 -0.00092 0.00082 0.00164 -0.00005 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00011 -0.00029 -0.00921 -0.00046 0.00012 101 4YY -0.00010 -0.00021 -0.00925 -0.00014 0.00003 102 4ZZ -0.00001 -0.00001 -0.00985 -0.00010 -0.00003 103 4XY -0.00007 -0.00030 0.00036 0.00006 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 N 1S 0.00000 0.99282 -0.00025 0.00005 -0.00001 107 2S 0.00015 0.03438 -0.00001 0.00013 -0.00004 108 2PX 0.00028 0.00047 0.00017 -0.00002 0.00002 109 2PY -0.00018 -0.00173 0.00021 -0.00003 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00046 0.00356 -0.00021 -0.00204 0.00022 112 3PX -0.00050 -0.00112 0.00013 0.00060 -0.00034 113 3PY 0.00007 0.00062 0.00082 0.00046 0.00003 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00018 -0.00788 -0.00030 0.00013 -0.00002 116 4YY 0.00011 -0.00787 -0.00034 0.00016 -0.00005 117 4ZZ -0.00002 -0.00808 0.00013 0.00008 -0.00002 118 4XY -0.00005 0.00023 -0.00014 0.00001 0.00001 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 O 1S 0.99283 -0.00005 0.00000 -0.00002 -0.00001 122 2S 0.02608 0.00008 -0.00009 -0.00007 -0.00006 123 2PX -0.00023 -0.00022 -0.00006 0.00002 0.00001 124 2PY 0.00107 0.00006 -0.00001 0.00002 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.01068 0.00062 0.00038 0.00040 0.00032 127 3PX -0.00041 -0.00005 -0.00025 -0.00022 -0.00014 128 3PY -0.00019 0.00018 -0.00002 -0.00011 0.00002 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00786 -0.00014 0.00016 -0.00003 -0.00001 131 4YY -0.00791 0.00001 -0.00006 -0.00008 -0.00004 132 4ZZ -0.00787 -0.00003 0.00000 -0.00005 -0.00005 133 4XY 0.00003 0.00007 0.00000 0.00002 -0.00001 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00011 -0.00010 -0.00028 -0.00002 -0.00003 137 2S -0.00024 -0.00031 0.00209 0.00018 -0.00009 138 11 H 1S 0.00047 -0.00011 0.00001 0.00002 0.00000 139 2S -0.00106 -0.00016 -0.00012 -0.00001 0.00003 140 12 H 1S -0.00001 0.00010 -0.00009 -0.00005 -0.00006 141 2S -0.00016 -0.00044 -0.00038 0.00038 -0.00060 142 13 H 1S 0.00000 0.00002 0.00001 -0.00008 0.00006 143 2S -0.00002 0.00001 0.00029 -0.00042 0.00056 144 14 H 1S 0.00000 0.00002 -0.00005 0.00004 -0.00008 145 2S -0.00001 0.00007 -0.00023 0.00042 -0.00034 146 15 H 1S -0.00001 0.00001 0.00001 -0.00007 -0.00002 147 2S -0.00005 -0.00001 0.00036 -0.00037 0.00103 148 16 H 1S -0.00001 0.00001 -0.00012 -0.00004 -0.00046 149 2S -0.00013 0.00002 -0.00045 0.00031 0.00088 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19459 -10.19387 -10.19313 -10.19131 -1.07958 1 1 C 1S 0.00232 0.00366 -0.00352 -0.01994 -0.00552 2 2S 0.00002 0.00047 -0.00008 -0.00158 0.01024 3 2PX 0.00006 -0.00006 0.00004 0.00021 0.00825 4 2PY -0.00004 -0.00004 -0.00005 -0.00034 0.00050 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00027 -0.00622 -0.00385 0.00944 0.00826 7 3PX -0.00120 0.00397 0.00232 -0.00545 -0.00152 8 3PY 0.00060 0.00060 -0.00072 0.00321 0.00858 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00005 0.00004 -0.00010 0.00194 11 4YY 0.00007 0.00005 0.00002 -0.00028 -0.00013 12 4ZZ -0.00006 0.00006 0.00007 -0.00001 -0.00064 13 4XY 0.00002 0.00002 -0.00001 0.00005 0.00029 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01455 -0.01754 0.15302 0.98049 -0.00165 17 2S 0.00065 -0.00104 0.00696 0.04940 0.00322 18 2PX 0.00010 -0.00005 0.00033 -0.00024 0.00178 19 2PY 0.00001 0.00004 -0.00005 -0.00027 -0.00151 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00125 0.00428 0.00741 -0.02186 -0.00272 22 3PX 0.00025 -0.00205 -0.00374 0.00397 -0.00247 23 3PY 0.00085 -0.00216 -0.00228 0.00489 0.00523 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00012 0.00018 -0.00182 -0.00900 0.00042 26 4YY -0.00018 0.00017 -0.00168 -0.00910 -0.00008 27 4ZZ -0.00017 0.00010 -0.00170 -0.00935 -0.00016 28 4XY 0.00002 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679979 0.507490 -0.017502 -0.033941 -0.013220 0.524341 2 C 0.507490 5.010857 0.513026 -0.035019 -0.042343 -0.060690 3 C -0.017502 0.513026 4.885100 0.539035 -0.024579 -0.046493 4 C -0.033941 -0.035019 0.539035 4.856515 0.549786 -0.035448 5 C -0.013220 -0.042343 -0.024579 0.549786 4.870132 0.512595 6 C 0.524341 -0.060690 -0.046493 -0.035448 0.512595 5.017039 7 C 0.374905 -0.054635 0.006576 0.000498 0.006067 -0.046456 8 N -0.043333 -0.006679 0.000323 0.000017 -0.000191 0.004198 9 O 0.003675 -0.000047 -0.000001 0.000000 0.000000 -0.000092 10 H -0.049739 0.008094 -0.000088 -0.000006 0.000193 -0.007758 11 H -0.000297 -0.000022 -0.000001 0.000000 0.000000 0.000007 12 H -0.039167 0.355234 -0.045585 0.004513 0.000268 0.006328 13 H 0.003379 -0.039129 0.358726 -0.042982 0.004530 0.000863 14 H 0.000614 0.004587 -0.042975 0.359714 -0.042695 0.004804 15 H 0.003317 0.000822 0.004518 -0.042387 0.358032 -0.038868 16 H -0.044653 0.006169 0.000297 0.004705 -0.044676 0.353748 7 8 9 10 11 12 1 C 0.374905 -0.043333 0.003675 -0.049739 -0.000297 -0.039167 2 C -0.054635 -0.006679 -0.000047 0.008094 -0.000022 0.355234 3 C 0.006576 0.000323 -0.000001 -0.000088 -0.000001 -0.045585 4 C 0.000498 0.000017 0.000000 -0.000006 0.000000 0.004513 5 C 0.006067 -0.000191 0.000000 0.000193 0.000000 0.000268 6 C -0.046456 0.004198 -0.000092 -0.007758 0.000007 0.006328 7 C 4.909593 0.493528 -0.055310 0.334436 0.003515 -0.013861 8 N 0.493528 6.706571 0.107682 -0.053154 -0.027264 0.014924 9 O -0.055310 0.107682 8.207310 -0.000276 0.234545 -0.000278 10 H 0.334436 -0.053154 -0.000276 0.619059 0.000046 0.000359 11 H 0.003515 -0.027264 0.234545 0.000046 0.371524 -0.000007 12 H -0.013861 0.014924 -0.000278 0.000359 -0.000007 0.570082 13 H -0.000176 -0.000002 0.000000 0.000002 0.000000 -0.005109 14 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000158 15 H -0.000174 0.000001 0.000000 -0.000005 0.000000 0.000016 16 H -0.008927 0.000126 -0.000006 0.007270 0.000000 -0.000155 13 14 15 16 1 C 0.003379 0.000614 0.003317 -0.044653 2 C -0.039129 0.004587 0.000822 0.006169 3 C 0.358726 -0.042975 0.004518 0.000297 4 C -0.042982 0.359714 -0.042387 0.004705 5 C 0.004530 -0.042695 0.358032 -0.044676 6 C 0.000863 0.004804 -0.038868 0.353748 7 C -0.000176 0.000006 -0.000174 -0.008927 8 N -0.000002 0.000000 0.000001 0.000126 9 O 0.000000 0.000000 0.000000 -0.000006 10 H 0.000002 0.000000 -0.000005 0.007270 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.005109 -0.000158 0.000016 -0.000155 13 H 0.591488 -0.005452 -0.000183 0.000017 14 H -0.005452 0.594341 -0.005479 -0.000176 15 H -0.000183 -0.005479 0.592275 -0.005423 16 H 0.000017 -0.000176 -0.005423 0.599746 Mulliken atomic charges: 1 1 C 0.144152 2 C -0.167714 3 C -0.130379 4 C -0.124999 5 C -0.133901 6 C -0.188117 7 C 0.050414 8 N -0.196748 9 O -0.497201 10 H 0.141567 11 H 0.417954 12 H 0.152596 13 H 0.134027 14 H 0.132870 15 H 0.133540 16 H 0.131938 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.144152 2 C -0.015118 3 C 0.003648 4 C 0.007871 5 C -0.000361 6 C -0.056179 7 C 0.191981 8 N -0.196748 9 O -0.079248 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015384 2 C -0.053590 3 C -0.013716 4 C -0.028994 5 C -0.007526 6 C -0.038204 7 C 0.223516 8 N 0.164103 9 O -0.698176 10 H 0.012997 11 H 0.301658 12 H 0.052515 13 H 0.014323 14 H 0.016999 15 H 0.014823 16 H 0.023887 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015384 2 C -0.001075 3 C 0.000607 4 C -0.011995 5 C 0.007297 6 C -0.014318 7 C 0.236513 8 N 0.164103 9 O -0.396518 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1419.7842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5639 Y= 0.1401 Z= -0.0001 Tot= 0.5811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5213 YY= -46.4405 ZZ= -55.0389 XY= 3.3519 XZ= -0.0027 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8123 YY= 1.8931 ZZ= -6.7053 XY= 3.3519 XZ= -0.0027 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0803 YYY= -0.5782 ZZZ= 0.0006 XYY= 4.4763 XXY= 21.7280 XXZ= -0.0058 XZZ= 10.5288 YZZ= 0.3004 YYZ= 0.0007 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.2730 YYYY= -305.6131 ZZZZ= -53.6366 XXXY= 104.7334 XXXZ= -0.0535 YYYX= 0.0032 YYYZ= 0.0014 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -263.2844 XXZZ= -262.6786 YYZZ= -69.3289 XXYZ= -0.0026 YYXZ= 0.0000 ZZXY= 1.2010 N-N= 3.915910440950D+02 E-N=-1.715786876044D+03 KE= 3.971133332121D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18916 29.03068 2 (A)--O -14.38390 21.96461 3 (A)--O -10.22282 15.87820 4 (A)--O -10.20397 15.88051 5 (A)--O -10.19589 15.87899 6 (A)--O -10.19459 15.87534 7 (A)--O -10.19387 15.88483 8 (A)--O -10.19313 15.88122 9 (A)--O -10.19131 15.88224 10 (A)--O -1.07958 2.45588 11 (A)--O -0.87657 1.86310 12 (A)--O -0.84401 1.77993 13 (A)--O -0.75364 1.68206 14 (A)--O -0.74670 1.62921 15 (A)--O -0.63699 1.63886 16 (A)--O -0.60943 1.44512 17 (A)--O -0.56573 1.54702 18 (A)--O -0.52800 1.56613 19 (A)--O -0.51081 1.27616 20 (A)--O -0.46634 1.67028 21 (A)--O -0.45507 1.57739 22 (A)--O -0.43349 1.56560 23 (A)--O -0.42286 1.23191 24 (A)--O -0.41160 1.54385 25 (A)--O -0.41111 1.55126 26 (A)--O -0.36858 1.11884 27 (A)--O -0.35257 1.50866 28 (A)--O -0.34564 1.40935 29 (A)--O -0.29129 1.49847 30 (A)--O -0.27955 2.06399 31 (A)--O -0.25381 1.12174 32 (A)--O -0.22514 1.65523 33 (A)--V -0.04080 1.60020 34 (A)--V -0.00225 1.35873 35 (A)--V 0.05301 1.63256 36 (A)--V 0.07167 1.52657 37 (A)--V 0.09586 1.01802 38 (A)--V 0.11656 1.31697 39 (A)--V 0.14318 1.49372 40 (A)--V 0.16093 1.16782 41 (A)--V 0.16825 1.36889 42 (A)--V 0.17075 1.71302 43 (A)--V 0.18811 1.15171 44 (A)--V 0.21315 2.00726 45 (A)--V 0.26958 1.53825 46 (A)--V 0.29123 1.77419 47 (A)--V 0.30397 1.53723 48 (A)--V 0.32917 1.72872 49 (A)--V 0.34552 1.58473 50 (A)--V 0.39402 2.21860 51 (A)--V 0.49708 1.88270 52 (A)--V 0.51395 2.00183 53 (A)--V 0.53812 2.50006 54 (A)--V 0.54286 2.09089 55 (A)--V 0.55442 2.05497 56 (A)--V 0.56546 1.98574 57 (A)--V 0.56806 1.92176 58 (A)--V 0.59208 2.12563 59 (A)--V 0.59365 2.04563 60 (A)--V 0.60839 2.24594 61 (A)--V 0.61456 2.09958 62 (A)--V 0.63259 2.07462 63 (A)--V 0.63930 2.13155 64 (A)--V 0.65228 2.23398 65 (A)--V 0.66412 2.43044 66 (A)--V 0.69943 2.23718 67 (A)--V 0.73106 2.84360 68 (A)--V 0.76762 2.24399 69 (A)--V 0.77519 2.79403 70 (A)--V 0.78892 2.70232 71 (A)--V 0.82274 2.78925 72 (A)--V 0.82759 2.80662 73 (A)--V 0.83585 2.88545 74 (A)--V 0.84358 2.68347 75 (A)--V 0.87220 2.50480 76 (A)--V 0.88619 2.58027 77 (A)--V 0.91709 2.61344 78 (A)--V 0.93531 3.34391 79 (A)--V 0.94118 2.65311 80 (A)--V 0.95436 2.63100 81 (A)--V 0.96661 2.57193 82 (A)--V 0.99604 2.58073 83 (A)--V 1.04810 2.58064 84 (A)--V 1.06941 2.21763 85 (A)--V 1.08277 2.09400 86 (A)--V 1.15287 2.43698 87 (A)--V 1.16560 2.37726 88 (A)--V 1.20564 2.51597 89 (A)--V 1.25063 2.39345 90 (A)--V 1.28690 2.78252 91 (A)--V 1.30573 2.47092 92 (A)--V 1.33473 2.74792 93 (A)--V 1.36941 2.51926 94 (A)--V 1.40638 2.55307 95 (A)--V 1.42632 2.59798 96 (A)--V 1.43140 2.59142 97 (A)--V 1.45876 2.60448 98 (A)--V 1.47921 2.65922 99 (A)--V 1.48925 2.67190 100 (A)--V 1.50876 2.69014 101 (A)--V 1.52125 2.81957 102 (A)--V 1.56841 2.73823 103 (A)--V 1.71280 2.97428 104 (A)--V 1.76282 2.85564 105 (A)--V 1.78164 3.05088 106 (A)--V 1.81285 3.26235 107 (A)--V 1.87375 3.17591 108 (A)--V 1.89354 3.11595 109 (A)--V 1.91215 3.06856 110 (A)--V 1.92360 3.34020 111 (A)--V 1.96946 3.48167 112 (A)--V 1.97648 3.50859 113 (A)--V 2.03218 3.63585 114 (A)--V 2.05390 3.63748 115 (A)--V 2.11182 3.61199 116 (A)--V 2.14032 3.33303 117 (A)--V 2.15702 3.56989 118 (A)--V 2.16653 3.62860 119 (A)--V 2.18426 3.39115 120 (A)--V 2.26592 3.89220 121 (A)--V 2.27343 3.51160 122 (A)--V 2.30724 3.56128 123 (A)--V 2.30987 3.53415 124 (A)--V 2.35627 3.77567 125 (A)--V 2.43978 3.65996 126 (A)--V 2.45406 3.99007 127 (A)--V 2.52095 3.78665 128 (A)--V 2.55768 4.07138 129 (A)--V 2.58974 4.07120 130 (A)--V 2.63107 4.32838 131 (A)--V 2.66012 3.94231 132 (A)--V 2.71910 4.32853 133 (A)--V 2.73782 4.53572 134 (A)--V 2.74709 4.51186 135 (A)--V 2.79512 4.46281 136 (A)--V 2.87454 4.75569 137 (A)--V 2.93633 4.70850 138 (A)--V 2.98730 4.69539 139 (A)--V 3.17660 5.04931 140 (A)--V 3.41637 5.27493 141 (A)--V 3.65537 10.04902 142 (A)--V 3.90133 10.00093 143 (A)--V 4.07514 10.19778 144 (A)--V 4.09418 10.19347 145 (A)--V 4.11449 10.19157 146 (A)--V 4.19177 10.09181 147 (A)--V 4.32545 10.13772 148 (A)--V 4.40340 10.13484 149 (A)--V 4.70203 10.40890 Total kinetic energy from orbitals= 3.971133332121D+02 Exact polarizability: 139.396 4.358 85.548 -0.002 -0.001 28.609 Approx polarizability: 219.474 13.738 148.235 -0.004 -0.003 43.532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012077 0.000007278 0.000016710 2 6 0.000035210 0.000019007 -0.000018680 3 6 -0.000010851 -0.000036666 0.000012173 4 6 0.000002328 -0.000000692 0.000000779 5 6 -0.000012288 0.000001316 0.000003534 6 6 -0.000005134 -0.000007371 -0.000010814 7 6 0.000013498 -0.000012956 0.000001081 8 7 -0.000000689 0.000033576 0.000003448 9 8 -0.000012678 0.000000145 -0.000000491 10 1 0.000007243 0.000018386 -0.000001610 11 1 -0.000005044 -0.000012357 0.000000018 12 1 0.000001472 -0.000009805 0.000000875 13 1 0.000002385 -0.000007421 -0.000006144 14 1 -0.000001004 -0.000000376 -0.000007722 15 1 0.000001377 0.000001011 0.000002015 16 1 -0.000003748 0.000006925 0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036666 RMS 0.000012060 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) 0.000007( 17) 0.000017( 33) 2 C 0.000035( 2) 0.000019( 18) -0.000019( 34) 3 C -0.000011( 3) -0.000037( 19) 0.000012( 35) 4 C 0.000002( 4) -0.000001( 20) 0.000001( 36) 5 C -0.000012( 5) 0.000001( 21) 0.000004( 37) 6 C -0.000005( 6) -0.000007( 22) -0.000011( 38) 7 C 0.000013( 7) -0.000013( 23) 0.000001( 39) 8 N -0.000001( 8) 0.000034( 24) 0.000003( 40) 9 O -0.000013( 9) 0.000000( 25) 0.000000( 41) 10 H 0.000007( 10) 0.000018( 26) -0.000002( 42) 11 H -0.000005( 11) -0.000012( 27) 0.000000( 43) 12 H 0.000001( 12) -0.000010( 28) 0.000001( 44) 13 H 0.000002( 13) -0.000007( 29) -0.000006( 45) 14 H -0.000001( 14) 0.000000( 30) -0.000008( 46) 15 H 0.000001( 15) 0.000001( 31) 0.000002( 47) 16 H -0.000004( 16) 0.000007( 32) 0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000036666 RMS 0.000012060 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.5910440950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 391.5910440950 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) = -400.873180758 A.U. after 11 cycles Convg = 0.4462D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10518821D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 84.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19483 -14.38652 -10.22609 -10.20233 -10.19365 Alpha occ. eigenvalues -- -10.19033 -10.18973 -10.18955 -10.18907 -1.08502 Alpha occ. eigenvalues -- -0.87817 -0.84305 -0.75151 -0.74374 -0.63630 Alpha occ. eigenvalues -- -0.60688 -0.56502 -0.53146 -0.50900 -0.46693 Alpha occ. eigenvalues -- -0.45435 -0.43198 -0.41972 -0.41507 -0.41141 Alpha occ. eigenvalues -- -0.36691 -0.34952 -0.34257 -0.29204 -0.28353 Alpha occ. eigenvalues -- -0.25066 -0.22559 Alpha virt. eigenvalues -- -0.04082 0.00095 0.05370 0.06376 0.09786 Alpha virt. eigenvalues -- 0.11549 0.14409 0.16528 0.17172 0.17324 Alpha virt. eigenvalues -- 0.19398 0.21116 0.27051 0.29395 0.30784 Alpha virt. eigenvalues -- 0.33061 0.34702 0.39436 0.49837 0.51544 Alpha virt. eigenvalues -- 0.54078 0.54553 0.55554 0.56768 0.56911 Alpha virt. eigenvalues -- 0.59558 0.59664 0.61252 0.61902 0.63389 Alpha virt. eigenvalues -- 0.64197 0.65532 0.66061 0.70191 0.72820 Alpha virt. eigenvalues -- 0.76842 0.76986 0.78548 0.82033 0.82969 Alpha virt. eigenvalues -- 0.84027 0.84840 0.87459 0.88478 0.92138 Alpha virt. eigenvalues -- 0.92853 0.94458 0.94882 0.96731 0.99651 Alpha virt. eigenvalues -- 1.04833 1.06921 1.08614 1.15506 1.16812 Alpha virt. eigenvalues -- 1.20642 1.25345 1.28494 1.30547 1.33280 Alpha virt. eigenvalues -- 1.36663 1.40318 1.42720 1.43434 1.46140 Alpha virt. eigenvalues -- 1.48148 1.49292 1.51182 1.51935 1.56527 Alpha virt. eigenvalues -- 1.71114 1.75675 1.78357 1.81546 1.87309 Alpha virt. eigenvalues -- 1.89711 1.91182 1.92565 1.96838 1.97914 Alpha virt. eigenvalues -- 2.03278 2.05641 2.11177 2.14320 2.15990 Alpha virt. eigenvalues -- 2.16607 2.18583 2.26413 2.27587 2.31023 Alpha virt. eigenvalues -- 2.31083 2.35521 2.43661 2.44916 2.51976 Alpha virt. eigenvalues -- 2.55921 2.59289 2.63227 2.66264 2.72110 Alpha virt. eigenvalues -- 2.74055 2.75002 2.79553 2.87195 2.93597 Alpha virt. eigenvalues -- 2.98680 3.17630 3.41917 3.64892 3.89761 Alpha virt. eigenvalues -- 4.07600 4.09746 4.11758 4.19222 4.32857 Alpha virt. eigenvalues -- 4.40565 4.70444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.681813 0.507463 -0.017171 -0.034116 -0.013305 0.523526 2 C 0.507463 5.012153 0.513255 -0.034833 -0.042354 -0.060500 3 C -0.017171 0.513255 4.883304 0.538634 -0.024986 -0.046507 4 C -0.034116 -0.034833 0.538634 4.851319 0.549545 -0.035356 5 C -0.013305 -0.042354 -0.024986 0.549545 4.867161 0.512954 6 C 0.523526 -0.060500 -0.046507 -0.035356 0.512954 5.017685 7 C 0.375906 -0.055148 0.006654 0.000454 0.006091 -0.046501 8 N -0.043218 -0.006968 0.000313 0.000018 -0.000189 0.004247 9 O 0.003604 -0.000049 -0.000001 0.000000 0.000000 -0.000092 10 H -0.048728 0.008172 -0.000089 -0.000005 0.000180 -0.007941 11 H -0.000290 -0.000023 -0.000001 0.000000 0.000000 0.000008 12 H -0.040389 0.355167 -0.045593 0.004564 0.000247 0.006345 13 H 0.003377 -0.039545 0.359524 -0.041551 0.004489 0.000859 14 H 0.000626 0.004478 -0.041803 0.361281 -0.041183 0.004692 15 H 0.003290 0.000823 0.004449 -0.040750 0.359239 -0.038813 16 H -0.046193 0.006123 0.000287 0.004729 -0.043945 0.353735 7 8 9 10 11 12 1 C 0.375906 -0.043218 0.003604 -0.048728 -0.000290 -0.040389 2 C -0.055148 -0.006968 -0.000049 0.008172 -0.000023 0.355167 3 C 0.006654 0.000313 -0.000001 -0.000089 -0.000001 -0.045593 4 C 0.000454 0.000018 0.000000 -0.000005 0.000000 0.004564 5 C 0.006091 -0.000189 0.000000 0.000180 0.000000 0.000247 6 C -0.046501 0.004247 -0.000092 -0.007941 0.000008 0.006345 7 C 4.908515 0.495319 -0.055130 0.332768 0.003515 -0.014001 8 N 0.495319 6.715221 0.103113 -0.054541 -0.027766 0.014719 9 O -0.055130 0.103113 8.219561 -0.000466 0.233603 -0.000280 10 H 0.332768 -0.054541 -0.000466 0.625152 0.000056 0.000353 11 H 0.003515 -0.027766 0.233603 0.000056 0.378570 -0.000005 12 H -0.014001 0.014719 -0.000280 0.000353 -0.000005 0.576350 13 H -0.000174 -0.000002 0.000000 0.000002 0.000000 -0.005130 14 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000156 15 H -0.000172 0.000001 0.000000 -0.000006 0.000000 0.000016 16 H -0.009049 0.000132 -0.000006 0.007336 0.000000 -0.000157 13 14 15 16 1 C 0.003377 0.000626 0.003290 -0.046193 2 C -0.039545 0.004478 0.000823 0.006123 3 C 0.359524 -0.041803 0.004449 0.000287 4 C -0.041551 0.361281 -0.040750 0.004729 5 C 0.004489 -0.041183 0.359239 -0.043945 6 C 0.000859 0.004692 -0.038813 0.353735 7 C -0.000174 0.000006 -0.000172 -0.009049 8 N -0.000002 0.000000 0.000001 0.000132 9 O 0.000000 0.000000 0.000000 -0.000006 10 H 0.000002 0.000000 -0.000006 0.007336 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.005130 -0.000156 0.000016 -0.000157 13 H 0.584444 -0.005276 -0.000179 0.000017 14 H -0.005276 0.577425 -0.005266 -0.000173 15 H -0.000179 -0.005266 0.580969 -0.005381 16 H 0.000017 -0.000173 -0.005381 0.602664 Mulliken atomic charges: 1 1 C 0.143805 2 C -0.168214 3 C -0.130267 4 C -0.123933 5 C -0.133943 6 C -0.188338 7 C 0.050947 8 N -0.200396 9 O -0.503858 10 H 0.137757 11 H 0.412334 12 H 0.147951 13 H 0.139144 14 H 0.145349 15 H 0.141780 16 H 0.129882 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.143805 2 C -0.020263 3 C 0.008877 4 C 0.021416 5 C 0.007837 6 C -0.058456 7 C 0.188704 8 N -0.200396 9 O -0.091524 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.018771 2 C -0.045034 3 C -0.022085 4 C -0.017671 5 C -0.014951 6 C -0.025780 7 C 0.261366 8 N 0.142633 9 O -0.701898 10 H 0.010719 11 H 0.292038 12 H 0.049071 13 H 0.018696 14 H 0.027666 15 H 0.021885 16 H 0.022116 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018771 2 C 0.004037 3 C -0.003389 4 C 0.009994 5 C 0.006935 6 C -0.003664 7 C 0.272084 8 N 0.142633 9 O -0.409859 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1419.6400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2325 Y= 0.1192 Z= -0.0001 Tot= 1.2383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4280 YY= -46.3571 ZZ= -55.0217 XY= 3.2654 XZ= -0.0027 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8409 YY= 1.9118 ZZ= -6.7528 XY= 3.2654 XZ= -0.0027 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0892 YYY= -0.5595 ZZZ= 0.0006 XYY= 3.4887 XXY= 21.5303 XXZ= -0.0056 XZZ= 10.1603 YZZ= 0.2865 YYZ= 0.0007 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.1252 YYYY= -304.9670 ZZZZ= -53.5930 XXXY= 103.5368 XXXZ= -0.0542 YYYX= -0.0681 YYYZ= 0.0015 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -261.9084 XXZZ= -262.4200 YYZZ= -69.2725 XXYZ= -0.0024 YYXZ= -0.0001 ZZXY= 1.1494 N-N= 3.915910440950D+02 E-N=-1.715822472305D+03 KE= 3.971195295059D+02 Exact polarizability: 139.041 4.375 85.528 -0.002 -0.001 28.599 Approx polarizability: 218.693 13.701 148.225 -0.004 -0.003 43.512 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112300 -0.000216077 0.000013027 2 6 0.000048959 -0.000004431 -0.000017708 3 6 0.000192299 0.000258256 0.000018224 4 6 -0.000115907 0.000004667 0.000001435 5 6 -0.000053956 -0.000363022 0.000001508 6 6 0.000114132 0.000010152 -0.000009456 7 6 -0.000774086 0.000660509 0.000005386 8 7 -0.001867600 0.001029391 -0.000004384 9 8 0.003196207 -0.001207997 -0.000001390 10 1 0.000003046 -0.000096747 -0.000004553 11 1 -0.000682065 -0.000066866 0.000001930 12 1 -0.000061270 0.000112492 0.000003126 13 1 -0.000047833 -0.000130553 -0.000004154 14 1 0.000203562 -0.000056194 -0.000007640 15 1 0.000031216 0.000181009 0.000001897 16 1 -0.000074404 -0.000114590 0.000002754 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196207 RMS 0.000615725 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.5910440950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 391.5910440950 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) = -400.872342802 A.U. after 11 cycles Convg = 0.4247D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10507540D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 84.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18360 -14.38128 -10.21954 -10.20562 -10.19893 Alpha occ. eigenvalues -- -10.19836 -10.19785 -10.19688 -10.19334 -1.07421 Alpha occ. eigenvalues -- -0.87557 -0.84451 -0.75583 -0.74966 -0.63786 Alpha occ. eigenvalues -- -0.61208 -0.56648 -0.52475 -0.51260 -0.46672 Alpha occ. eigenvalues -- -0.45544 -0.43470 -0.42604 -0.41130 -0.40746 Alpha occ. eigenvalues -- -0.37018 -0.35541 -0.34866 -0.29079 -0.27555 Alpha occ. eigenvalues -- -0.25698 -0.22433 Alpha virt. eigenvalues -- -0.04095 -0.00545 0.05243 0.07743 0.09389 Alpha virt. eigenvalues -- 0.11849 0.14188 0.15640 0.16493 0.16833 Alpha virt. eigenvalues -- 0.18328 0.21536 0.26843 0.28854 0.30009 Alpha virt. eigenvalues -- 0.32771 0.34420 0.39375 0.49577 0.51208 Alpha virt. eigenvalues -- 0.53533 0.54017 0.55347 0.56253 0.56764 Alpha virt. eigenvalues -- 0.58858 0.59057 0.60414 0.61027 0.63147 Alpha virt. eigenvalues -- 0.63663 0.64928 0.66764 0.69701 0.73395 Alpha virt. eigenvalues -- 0.76547 0.78161 0.79240 0.82323 0.82511 Alpha virt. eigenvalues -- 0.83279 0.83934 0.86996 0.88751 0.91310 Alpha virt. eigenvalues -- 0.93659 0.94207 0.95930 0.96747 0.99572 Alpha virt. eigenvalues -- 1.04787 1.06977 1.07938 1.15072 1.16298 Alpha virt. eigenvalues -- 1.20491 1.24777 1.28880 1.30596 1.33684 Alpha virt. eigenvalues -- 1.37207 1.40929 1.42528 1.42862 1.45624 Alpha virt. eigenvalues -- 1.47696 1.48559 1.50572 1.52340 1.57157 Alpha virt. eigenvalues -- 1.71441 1.76884 1.77968 1.81021 1.87404 Alpha virt. eigenvalues -- 1.88996 1.91246 1.92189 1.96952 1.97469 Alpha virt. eigenvalues -- 2.03153 2.05152 2.11155 2.13741 2.15413 Alpha virt. eigenvalues -- 2.16732 2.18258 2.26772 2.27098 2.30417 Alpha virt. eigenvalues -- 2.30898 2.35726 2.44300 2.45892 2.52214 Alpha virt. eigenvalues -- 2.55609 2.58657 2.62990 2.65763 2.71704 Alpha virt. eigenvalues -- 2.73507 2.74416 2.79463 2.87711 2.93675 Alpha virt. eigenvalues -- 2.98789 3.17694 3.41358 3.66175 3.90505 Alpha virt. eigenvalues -- 4.07392 4.09113 4.11139 4.19137 4.32232 Alpha virt. eigenvalues -- 4.40115 4.69963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678463 0.507350 -0.017836 -0.033760 -0.013146 0.524935 2 C 0.507350 5.009833 0.512740 -0.035227 -0.042320 -0.060902 3 C -0.017836 0.512740 4.887081 0.539322 -0.024165 -0.046460 4 C -0.033760 -0.035227 0.539322 4.862168 0.549959 -0.035559 5 C -0.013146 -0.042320 -0.024165 0.549959 4.873348 0.512154 6 C 0.524935 -0.060902 -0.046460 -0.035559 0.512154 5.016674 7 C 0.373956 -0.054136 0.006494 0.000542 0.006044 -0.046390 8 N -0.043449 -0.006389 0.000334 0.000016 -0.000192 0.004152 9 O 0.003742 -0.000045 -0.000001 0.000000 0.000000 -0.000093 10 H -0.050724 0.008019 -0.000086 -0.000007 0.000205 -0.007578 11 H -0.000304 -0.000022 -0.000001 0.000000 0.000000 0.000007 12 H -0.037978 0.355260 -0.045560 0.004461 0.000290 0.006311 13 H 0.003381 -0.038696 0.357876 -0.044444 0.004572 0.000868 14 H 0.000601 0.004700 -0.044184 0.357852 -0.044263 0.004920 15 H 0.003345 0.000820 0.004589 -0.044078 0.356690 -0.038908 16 H -0.043132 0.006214 0.000308 0.004680 -0.045392 0.353749 7 8 9 10 11 12 1 C 0.373956 -0.043449 0.003742 -0.050724 -0.000304 -0.037978 2 C -0.054136 -0.006389 -0.000045 0.008019 -0.000022 0.355260 3 C 0.006494 0.000334 -0.000001 -0.000086 -0.000001 -0.045560 4 C 0.000542 0.000016 0.000000 -0.000007 0.000000 0.004461 5 C 0.006044 -0.000192 0.000000 0.000205 0.000000 0.000290 6 C -0.046390 0.004152 -0.000093 -0.007578 0.000007 0.006311 7 C 4.911068 0.491417 -0.055463 0.336042 0.003514 -0.013728 8 N 0.491417 6.698474 0.112109 -0.051800 -0.026755 0.015134 9 O -0.055463 0.112109 8.195073 -0.000092 0.235390 -0.000277 10 H 0.336042 -0.051800 -0.000092 0.613063 0.000038 0.000365 11 H 0.003514 -0.026755 0.235390 0.000038 0.364611 -0.000008 12 H -0.013728 0.015134 -0.000277 0.000365 -0.000008 0.563899 13 H -0.000177 -0.000001 0.000000 0.000002 0.000000 -0.005088 14 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000160 15 H -0.000176 0.000001 0.000000 -0.000005 0.000000 0.000016 16 H -0.008803 0.000120 -0.000006 0.007210 0.000000 -0.000153 13 14 15 16 1 C 0.003381 0.000601 0.003345 -0.043132 2 C -0.038696 0.004700 0.000820 0.006214 3 C 0.357876 -0.044184 0.004589 0.000308 4 C -0.044444 0.357852 -0.044078 0.004680 5 C 0.004572 -0.044263 0.356690 -0.045392 6 C 0.000868 0.004920 -0.038908 0.353749 7 C -0.000177 0.000006 -0.000176 -0.008803 8 N -0.000001 0.000000 0.000001 0.000120 9 O 0.000000 0.000000 0.000000 -0.000006 10 H 0.000002 0.000000 -0.000005 0.007210 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.005088 -0.000160 0.000016 -0.000153 13 H 0.598623 -0.005636 -0.000187 0.000017 14 H -0.005636 0.611851 -0.005703 -0.000179 15 H -0.000187 -0.005703 0.603840 -0.005467 16 H 0.000017 -0.000179 -0.005467 0.596828 Mulliken atomic charges: 1 1 C 0.144557 2 C -0.167198 3 C -0.130452 4 C -0.125924 5 C -0.133785 6 C -0.187882 7 C 0.049790 8 N -0.193173 9 O -0.490339 10 H 0.145348 11 H 0.423529 12 H 0.157216 13 H 0.128890 14 H 0.120194 15 H 0.125223 16 H 0.134005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.144557 2 C -0.009982 3 C -0.001561 4 C -0.005731 5 C -0.008562 6 C -0.053877 7 C 0.195138 8 N -0.193173 9 O -0.066810 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.050048 2 C -0.062142 3 C -0.005171 4 C -0.040491 5 C 0.000093 6 C -0.050713 7 C 0.184974 8 N 0.186007 9 O -0.694737 10 H 0.015332 11 H 0.311323 12 H 0.055867 13 H 0.009967 14 H 0.006220 15 H 0.007747 16 H 0.025676 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050048 2 C -0.006275 3 C 0.004796 4 C -0.034272 5 C 0.007840 6 C -0.025036 7 C 0.200306 8 N 0.186007 9 O -0.383415 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1419.9319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1069 Y= 0.1610 Z= -0.0001 Tot= 0.1933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6157 YY= -46.5266 ZZ= -55.0571 XY= 3.4371 XZ= -0.0026 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7841 YY= 1.8732 ZZ= -6.6573 XY= 3.4371 XZ= -0.0026 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.1276 YYY= -0.5968 ZZZ= 0.0005 XYY= 5.4659 XXY= 21.9203 XXZ= -0.0059 XZZ= 10.8983 YZZ= 0.3144 YYZ= 0.0007 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1160.5304 YYYY= -306.2752 ZZZZ= -53.6825 XXXY= 105.9121 XXXZ= -0.0528 YYYX= 0.0694 YYYZ= 0.0013 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -264.6851 XXZZ= -262.9418 YYZZ= -69.3882 XXYZ= -0.0028 YYXZ= 0.0001 ZZXY= 1.2519 N-N= 3.915910440950D+02 E-N=-1.715750795924D+03 KE= 3.971071716957D+02 Exact polarizability: 139.948 4.329 85.563 -0.002 -0.001 28.619 Approx polarizability: 220.724 13.746 148.233 -0.004 -0.003 43.554 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290159 0.000151684 0.000013282 2 6 -0.000158153 0.000117253 -0.000017770 3 6 -0.000071477 -0.000234688 0.000018183 4 6 0.000081680 -0.000000574 0.000000942 5 6 0.000097553 0.000311044 0.000001719 6 6 -0.000161716 -0.000052813 -0.000009658 7 6 0.000593830 -0.000690628 0.000005573 8 7 0.001904695 -0.000954549 -0.000003336 9 8 -0.003179874 0.001147333 -0.000002770 10 1 -0.000040912 0.000088099 -0.000004553 11 1 0.000739995 0.000096457 0.000002068 12 1 0.000085092 -0.000097702 0.000003087 13 1 0.000052878 0.000150313 -0.000004019 14 1 -0.000247136 0.000063362 -0.000007411 15 1 -0.000053742 -0.000193121 0.000001924 16 1 0.000067129 0.000098531 0.000002737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179874 RMS 0.000610220 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.5910440950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 391.5910440950 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) = -400.872561365 A.U. after 10 cycles Convg = 0.4740D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10500156D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 1.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 84.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18904 -14.38370 -10.22221 -10.20383 -10.19508 Alpha occ. eigenvalues -- -10.19468 -10.19455 -10.19288 -10.19257 -1.07952 Alpha occ. eigenvalues -- -0.87645 -0.84403 -0.75374 -0.74680 -0.63689 Alpha occ. eigenvalues -- -0.60952 -0.56557 -0.52754 -0.51095 -0.46616 Alpha occ. eigenvalues -- -0.45530 -0.43352 -0.42298 -0.41113 -0.41094 Alpha occ. eigenvalues -- -0.36864 -0.35275 -0.34578 -0.29118 -0.27969 Alpha occ. eigenvalues -- -0.25395 -0.22512 Alpha virt. eigenvalues -- -0.04081 -0.00240 0.05321 0.07054 0.09552 Alpha virt. eigenvalues -- 0.11708 0.14322 0.16156 0.16953 0.17069 Alpha virt. eigenvalues -- 0.18630 0.21366 0.27040 0.29165 0.30325 Alpha virt. eigenvalues -- 0.32958 0.34513 0.39435 0.49720 0.51414 Alpha virt. eigenvalues -- 0.53772 0.54304 0.55473 0.56541 0.56843 Alpha virt. eigenvalues -- 0.59180 0.59357 0.60907 0.61350 0.63238 Alpha virt. eigenvalues -- 0.63917 0.65206 0.66417 0.69961 0.73000 Alpha virt. eigenvalues -- 0.76745 0.77536 0.78850 0.82315 0.82942 Alpha virt. eigenvalues -- 0.83368 0.84397 0.87217 0.88737 0.91665 Alpha virt. eigenvalues -- 0.93560 0.94115 0.95414 0.96696 0.99663 Alpha virt. eigenvalues -- 1.04722 1.06940 1.08285 1.15306 1.16499 Alpha virt. eigenvalues -- 1.20551 1.25050 1.28788 1.30596 1.33541 Alpha virt. eigenvalues -- 1.36925 1.40663 1.42609 1.43123 1.45849 Alpha virt. eigenvalues -- 1.47912 1.48905 1.50858 1.52130 1.56848 Alpha virt. eigenvalues -- 1.71290 1.76318 1.78161 1.81280 1.87408 Alpha virt. eigenvalues -- 1.89337 1.91254 1.92348 1.96934 1.97649 Alpha virt. eigenvalues -- 2.03238 2.05367 2.11198 2.14018 2.15682 Alpha virt. eigenvalues -- 2.16653 2.18396 2.26591 2.27348 2.30708 Alpha virt. eigenvalues -- 2.30980 2.35702 2.43990 2.45411 2.52113 Alpha virt. eigenvalues -- 2.55744 2.58936 2.63109 2.66001 2.71888 Alpha virt. eigenvalues -- 2.73770 2.74697 2.79517 2.87457 2.93627 Alpha virt. eigenvalues -- 2.98739 3.17672 3.41626 3.65554 3.90120 Alpha virt. eigenvalues -- 4.07536 4.09400 4.11435 4.19200 4.32532 Alpha virt. eigenvalues -- 4.40335 4.70200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679509 0.507376 -0.017496 -0.033925 -0.013477 0.524099 2 C 0.507376 5.014002 0.512835 -0.034751 -0.042222 -0.060784 3 C -0.017496 0.512835 4.889645 0.538857 -0.024501 -0.046598 4 C -0.033925 -0.034751 0.538857 4.857392 0.549847 -0.035660 5 C -0.013477 -0.042222 -0.024501 0.549847 4.866603 0.512626 6 C 0.524099 -0.060784 -0.046598 -0.035660 0.512626 5.013440 7 C 0.375241 -0.054659 0.006564 0.000506 0.006041 -0.046238 8 N -0.042991 -0.006875 0.000324 0.000018 -0.000193 0.004175 9 O 0.003632 -0.000047 -0.000001 0.000000 0.000000 -0.000092 10 H -0.048462 0.008006 -0.000084 -0.000007 0.000200 -0.007513 11 H -0.000305 -0.000022 -0.000001 0.000000 0.000000 0.000007 12 H -0.039147 0.353890 -0.047308 0.004602 0.000235 0.006478 13 H 0.003490 -0.040685 0.357202 -0.043891 0.004628 0.000843 14 H 0.000610 0.004610 -0.044213 0.359456 -0.041878 0.004817 15 H 0.003218 0.000840 0.004437 -0.041978 0.359115 -0.037262 16 H -0.044172 0.006008 0.000335 0.004599 -0.042997 0.355430 7 8 9 10 11 12 1 C 0.375241 -0.042991 0.003632 -0.048462 -0.000305 -0.039147 2 C -0.054659 -0.006875 -0.000047 0.008006 -0.000022 0.353890 3 C 0.006564 0.000324 -0.000001 -0.000084 -0.000001 -0.047308 4 C 0.000506 0.000018 0.000000 -0.000007 0.000000 0.004602 5 C 0.006041 -0.000193 0.000000 0.000200 0.000000 0.000235 6 C -0.046238 0.004175 -0.000092 -0.007513 0.000007 0.006478 7 C 4.906627 0.493259 -0.055655 0.337500 0.003581 -0.014219 8 N 0.493259 6.712934 0.107746 -0.052982 -0.027396 0.015330 9 O -0.055655 0.107746 8.204789 -0.000256 0.233506 -0.000287 10 H 0.337500 -0.052982 -0.000256 0.605907 0.000056 0.000357 11 H 0.003581 -0.027396 0.233506 0.000056 0.376053 -0.000007 12 H -0.014219 0.015330 -0.000287 0.000357 -0.000007 0.581425 13 H -0.000179 -0.000002 0.000000 0.000002 0.000000 -0.005311 14 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000160 15 H -0.000171 0.000001 0.000000 -0.000005 0.000000 0.000016 16 H -0.008536 0.000128 -0.000006 0.006995 0.000000 -0.000154 13 14 15 16 1 C 0.003490 0.000610 0.003218 -0.044172 2 C -0.040685 0.004610 0.000840 0.006008 3 C 0.357202 -0.044213 0.004437 0.000335 4 C -0.043891 0.359456 -0.041978 0.004599 5 C 0.004628 -0.041878 0.359115 -0.042997 6 C 0.000843 0.004817 -0.037262 0.355430 7 C -0.000179 0.000006 -0.000171 -0.008536 8 N -0.000002 0.000000 0.000001 0.000128 9 O 0.000000 0.000000 0.000000 -0.000006 10 H 0.000002 0.000000 -0.000005 0.006995 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.005311 -0.000160 0.000016 -0.000154 13 H 0.606324 -0.005591 -0.000183 0.000017 14 H -0.005591 0.596917 -0.005400 -0.000174 15 H -0.000183 -0.005400 0.580237 -0.005209 16 H 0.000017 -0.000174 -0.005209 0.585441 Mulliken atomic charges: 1 1 C 0.142801 2 C -0.167522 3 C -0.129998 4 C -0.125065 5 C -0.134026 6 C -0.187769 7 C 0.050334 8 N -0.203475 9 O -0.493330 10 H 0.150288 11 H 0.414527 12 H 0.144258 13 H 0.123337 14 H 0.131001 15 H 0.142345 16 H 0.142295 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.142801 2 C -0.023265 3 C -0.006661 4 C 0.005936 5 C 0.008319 6 C -0.045474 7 C 0.200622 8 N -0.203475 9 O -0.078803 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.016680 2 C -0.054442 3 C -0.016361 4 C -0.029287 5 C -0.003996 6 C -0.038803 7 C 0.222984 8 N 0.159091 9 O -0.693439 10 H 0.019587 11 H 0.296249 12 H 0.047137 13 H 0.005545 14 H 0.015419 15 H 0.022170 16 H 0.031466 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016680 2 C -0.007305 3 C -0.010816 4 C -0.013868 5 C 0.018174 6 C -0.007337 7 C 0.242571 8 N 0.159091 9 O -0.397190 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1419.8409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5848 Y= -0.2706 Z= -0.0001 Tot= 0.6444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6323 YY= -46.4086 ZZ= -55.0362 XY= 3.6241 XZ= -0.0026 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7267 YY= 1.9504 ZZ= -6.6772 XY= 3.6241 XZ= -0.0026 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.5546 YYY= -2.6743 ZZZ= 0.0006 XYY= 4.5450 XXY= 19.8728 XXZ= -0.0057 XZZ= 10.5210 YZZ= 0.0771 YYZ= 0.0007 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.7418 YYYY= -305.4670 ZZZZ= -53.6290 XXXY= 106.3749 XXXZ= -0.0530 YYYX= 2.1191 YYYZ= 0.0014 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -263.3457 XXZZ= -262.7246 YYZZ= -69.3155 XXYZ= -0.0027 YYXZ= 0.0001 ZZXY= 1.3911 N-N= 3.915910440950D+02 E-N=-1.715788335942D+03 KE= 3.971139173439D+02 Exact polarizability: 139.422 4.341 85.493 -0.002 -0.001 28.605 Approx polarizability: 219.425 13.721 148.125 -0.004 -0.003 43.522 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028062 0.000167178 0.000013117 2 6 -0.000203540 0.000027883 -0.000017586 3 6 0.000213689 -0.000257402 0.000018013 4 6 0.000045513 0.000066075 0.000001203 5 6 -0.000241903 -0.000101325 0.000001625 6 6 0.000199939 -0.000166967 -0.000009662 7 6 0.000184461 -0.000545211 0.000005650 8 7 -0.000310592 0.000598588 -0.000003985 9 8 0.000235328 0.000093555 -0.000001817 10 1 -0.000086708 0.000146460 -0.000004669 11 1 0.000001333 -0.000328277 0.000001845 12 1 0.000149960 0.000000745 0.000003040 13 1 -0.000103360 0.000203481 -0.000003964 14 1 -0.000053456 -0.000105959 -0.000007525 15 1 0.000150912 0.000076294 0.000001908 16 1 -0.000153515 0.000124883 0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598588 RMS 0.000175021 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.5910440950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 391.5910440950 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) = -400.872769822 A.U. after 10 cycles Convg = 0.4747D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10501188D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 84.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18930 -14.38411 -10.22345 -10.20413 -10.19713 Alpha occ. eigenvalues -- -10.19514 -10.19403 -10.19158 -10.19008 -1.07966 Alpha occ. eigenvalues -- -0.87672 -0.84403 -0.75358 -0.74663 -0.63711 Alpha occ. eigenvalues -- -0.60940 -0.56593 -0.52848 -0.51073 -0.46654 Alpha occ. eigenvalues -- -0.45489 -0.43350 -0.42273 -0.41207 -0.41129 Alpha occ. eigenvalues -- -0.36857 -0.35236 -0.34543 -0.29143 -0.27942 Alpha occ. eigenvalues -- -0.25366 -0.22518 Alpha virt. eigenvalues -- -0.04081 -0.00214 0.05280 0.07250 0.09553 Alpha virt. eigenvalues -- 0.11606 0.14308 0.15997 0.16709 0.17082 Alpha virt. eigenvalues -- 0.19026 0.21319 0.26877 0.29077 0.30469 Alpha virt. eigenvalues -- 0.32880 0.34596 0.39368 0.49693 0.51366 Alpha virt. eigenvalues -- 0.53848 0.54265 0.55407 0.56547 0.56767 Alpha virt. eigenvalues -- 0.59204 0.59374 0.60781 0.61575 0.63295 Alpha virt. eigenvalues -- 0.63939 0.65247 0.66405 0.69930 0.73212 Alpha virt. eigenvalues -- 0.76779 0.77498 0.78936 0.82129 0.82639 Alpha virt. eigenvalues -- 0.83716 0.84405 0.87230 0.88507 0.91775 Alpha virt. eigenvalues -- 0.93502 0.94102 0.95464 0.96638 0.99548 Alpha virt. eigenvalues -- 1.04892 1.06944 1.08271 1.15261 1.16626 Alpha virt. eigenvalues -- 1.20579 1.25073 1.28593 1.30548 1.33404 Alpha virt. eigenvalues -- 1.36957 1.40611 1.42655 1.43152 1.45902 Alpha virt. eigenvalues -- 1.47926 1.48946 1.50896 1.52120 1.56832 Alpha virt. eigenvalues -- 1.71268 1.76244 1.78165 1.81288 1.87339 Alpha virt. eigenvalues -- 1.89370 1.91174 1.92369 1.96956 1.97649 Alpha virt. eigenvalues -- 2.03195 2.05412 2.11165 2.14042 2.15720 Alpha virt. eigenvalues -- 2.16651 2.18453 2.26592 2.27337 2.30737 Alpha virt. eigenvalues -- 2.30993 2.35549 2.43963 2.45400 2.52076 Alpha virt. eigenvalues -- 2.55790 2.59009 2.63104 2.66021 2.71930 Alpha virt. eigenvalues -- 2.73791 2.74719 2.79505 2.87450 2.93638 Alpha virt. eigenvalues -- 2.98719 3.17645 3.41647 3.65518 3.90145 Alpha virt. eigenvalues -- 4.07485 4.09428 4.11469 4.19153 4.32555 Alpha virt. eigenvalues -- 4.40343 4.70205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680652 0.507461 -0.017504 -0.033955 -0.012953 0.524496 2 C 0.507461 5.008021 0.513183 -0.035280 -0.042476 -0.060602 3 C -0.017504 0.513183 4.880836 0.539138 -0.024656 -0.046402 4 C -0.033955 -0.035280 0.539138 4.855807 0.549615 -0.035234 5 C -0.012953 -0.042476 -0.024656 0.549615 4.873911 0.512538 6 C 0.524496 -0.060602 -0.046402 -0.035234 0.512538 5.020924 7 C 0.374555 -0.054612 0.006589 0.000490 0.006096 -0.046661 8 N -0.043679 -0.006491 0.000323 0.000016 -0.000188 0.004223 9 O 0.003718 -0.000047 -0.000001 0.000000 0.000000 -0.000093 10 H -0.051035 0.008185 -0.000091 -0.000006 0.000185 -0.008018 11 H -0.000289 -0.000023 -0.000001 0.000000 0.000000 0.000007 12 H -0.039169 0.356435 -0.043912 0.004426 0.000300 0.006182 13 H 0.003272 -0.037623 0.360033 -0.042086 0.004435 0.000882 14 H 0.000619 0.004563 -0.041746 0.359964 -0.043501 0.004790 15 H 0.003419 0.000803 0.004600 -0.042790 0.356800 -0.040526 16 H -0.045122 0.006336 0.000257 0.004815 -0.046415 0.351840 7 8 9 10 11 12 1 C 0.374555 -0.043679 0.003718 -0.051035 -0.000289 -0.039169 2 C -0.054612 -0.006491 -0.000047 0.008185 -0.000023 0.356435 3 C 0.006589 0.000323 -0.000001 -0.000091 -0.000001 -0.043912 4 C 0.000490 0.000016 0.000000 -0.000006 0.000000 0.004426 5 C 0.006096 -0.000188 0.000000 0.000185 0.000000 0.000300 6 C -0.046661 0.004223 -0.000093 -0.008018 0.000007 0.006182 7 C 4.912806 0.493738 -0.054958 0.331131 0.003451 -0.013515 8 N 0.493738 6.700257 0.107602 -0.053317 -0.027134 0.014526 9 O -0.054958 0.107602 8.209850 -0.000298 0.235542 -0.000270 10 H 0.331131 -0.053317 -0.000298 0.632562 0.000036 0.000361 11 H 0.003451 -0.027134 0.235542 0.000036 0.367056 -0.000006 12 H -0.013515 0.014526 -0.000270 0.000361 -0.000006 0.559005 13 H -0.000173 -0.000002 0.000000 0.000002 0.000000 -0.004915 14 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000156 15 H -0.000176 0.000001 0.000000 -0.000005 0.000000 0.000016 16 H -0.009340 0.000124 -0.000007 0.007558 0.000000 -0.000155 13 14 15 16 1 C 0.003272 0.000619 0.003419 -0.045122 2 C -0.037623 0.004563 0.000803 0.006336 3 C 0.360033 -0.041746 0.004600 0.000257 4 C -0.042086 0.359964 -0.042790 0.004815 5 C 0.004435 -0.043501 0.356800 -0.046415 6 C 0.000882 0.004790 -0.040526 0.351840 7 C -0.000173 0.000006 -0.000176 -0.009340 8 N -0.000002 0.000000 0.000001 0.000124 9 O 0.000000 0.000000 0.000000 -0.000007 10 H 0.000002 0.000000 -0.000005 0.007558 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.004915 -0.000156 0.000016 -0.000155 13 H 0.577074 -0.005317 -0.000182 0.000017 14 H -0.005317 0.591763 -0.005561 -0.000178 15 H -0.000182 -0.005561 0.604602 -0.005647 16 H 0.000017 -0.000178 -0.005647 0.614469 Mulliken atomic charges: 1 1 C 0.145514 2 C -0.167834 3 C -0.130646 4 C -0.124921 5 C -0.133692 6 C -0.188347 7 C 0.050573 8 N -0.189999 9 O -0.501038 10 H 0.132750 11 H 0.421360 12 H 0.160848 13 H 0.144583 14 H 0.134753 15 H 0.124648 16 H 0.121447 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.145514 2 C -0.006986 3 C 0.013937 4 C 0.009832 5 C -0.009044 6 C -0.066900 7 C 0.183323 8 N -0.189999 9 O -0.079677 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.014065 2 C -0.052618 3 C -0.011009 4 C -0.028743 5 C -0.010992 6 C -0.037586 7 C 0.224097 8 N 0.169074 9 O -0.702830 10 H 0.006359 11 H 0.307045 12 H 0.057799 13 H 0.023028 14 H 0.018612 15 H 0.007448 16 H 0.016252 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014065 2 C 0.005181 3 C 0.012019 4 C -0.010131 5 C -0.003544 6 C -0.021334 7 C 0.230455 8 N 0.169074 9 O -0.395785 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1419.7332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5429 Y= 0.5512 Z= -0.0001 Tot= 0.7737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4112 YY= -46.4788 ZZ= -55.0421 XY= 3.0802 XZ= -0.0027 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8995 YY= 1.8319 ZZ= -6.7314 XY= 3.0802 XZ= -0.0027 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6094 YYY= 1.5199 ZZZ= 0.0006 XYY= 4.4127 XXY= 23.5831 XXZ= -0.0058 XZZ= 10.5368 YZZ= 0.5238 YYZ= 0.0007 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1159.8272 YYYY= -305.8289 ZZZZ= -53.6451 XXXY= 103.0842 XXXZ= -0.0540 YYYX= -2.1045 YYYZ= 0.0014 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -263.2538 XXZZ= -262.6350 YYZZ= -69.3461 XXYZ= -0.0025 YYXZ= -0.0002 ZZXY= 1.0112 N-N= 3.915910440950D+02 E-N=-1.715784640960D+03 KE= 3.971127289707D+02 Exact polarizability: 139.377 4.376 85.607 -0.002 -0.001 28.612 Approx polarizability: 219.519 13.758 148.369 -0.004 -0.003 43.543 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021766 -0.000203310 0.000013183 2 6 0.000151743 0.000029764 -0.000017885 3 6 -0.000146471 0.000259456 0.000018390 4 6 -0.000051885 -0.000061502 0.000001184 5 6 0.000242266 0.000079640 0.000001603 6 6 -0.000173238 0.000166532 -0.000009457 7 6 -0.000174538 0.000591364 0.000005291 8 7 0.000251282 -0.000619926 -0.000003714 9 8 -0.000228941 -0.000126020 -0.000002356 10 1 0.000054069 -0.000171889 -0.000004425 11 1 0.000030863 0.000342760 0.000002160 12 1 -0.000124716 0.000028367 0.000003172 13 1 0.000107660 -0.000156913 -0.000004207 14 1 0.000055320 0.000109817 -0.000007537 15 1 -0.000165451 -0.000097756 0.000001915 16 1 0.000150270 -0.000170385 0.000002684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619926 RMS 0.000176062 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.5910440950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 391.5910440950 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) = -400.872564010 A.U. after 8 cycles Convg = 0.7608D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10500091D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 84.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18917 -14.38390 -10.22282 -10.20397 -10.19589 Alpha occ. eigenvalues -- -10.19459 -10.19387 -10.19314 -10.19132 -1.07958 Alpha occ. eigenvalues -- -0.87657 -0.84401 -0.75365 -0.74671 -0.63699 Alpha occ. eigenvalues -- -0.60944 -0.56573 -0.52800 -0.51081 -0.46634 Alpha occ. eigenvalues -- -0.45508 -0.43349 -0.42286 -0.41160 -0.41111 Alpha occ. eigenvalues -- -0.36858 -0.35257 -0.34564 -0.29129 -0.27955 Alpha occ. eigenvalues -- -0.25381 -0.22514 Alpha virt. eigenvalues -- -0.04080 -0.00225 0.05300 0.07167 0.09586 Alpha virt. eigenvalues -- 0.11656 0.14318 0.16093 0.16825 0.17075 Alpha virt. eigenvalues -- 0.18811 0.21315 0.26958 0.29123 0.30396 Alpha virt. eigenvalues -- 0.32917 0.34552 0.39402 0.49708 0.51390 Alpha virt. eigenvalues -- 0.53812 0.54287 0.55434 0.56551 0.56810 Alpha virt. eigenvalues -- 0.59209 0.59357 0.60842 0.61455 0.63262 Alpha virt. eigenvalues -- 0.63933 0.65229 0.66413 0.69943 0.73106 Alpha virt. eigenvalues -- 0.76762 0.77518 0.78893 0.82274 0.82759 Alpha virt. eigenvalues -- 0.83585 0.84358 0.87220 0.88619 0.91709 Alpha virt. eigenvalues -- 0.93529 0.94119 0.95438 0.96662 0.99604 Alpha virt. eigenvalues -- 1.04810 1.06942 1.08277 1.15287 1.16560 Alpha virt. eigenvalues -- 1.20564 1.25062 1.28690 1.30573 1.33473 Alpha virt. eigenvalues -- 1.36942 1.40638 1.42631 1.43140 1.45876 Alpha virt. eigenvalues -- 1.47921 1.48925 1.50876 1.52125 1.56841 Alpha virt. eigenvalues -- 1.71280 1.76282 1.78164 1.81285 1.87375 Alpha virt. eigenvalues -- 1.89354 1.91215 1.92360 1.96946 1.97648 Alpha virt. eigenvalues -- 2.03218 2.05390 2.11182 2.14032 2.15702 Alpha virt. eigenvalues -- 2.16653 2.18426 2.26592 2.27343 2.30724 Alpha virt. eigenvalues -- 2.30987 2.35627 2.43977 2.45406 2.52095 Alpha virt. eigenvalues -- 2.55768 2.58974 2.63107 2.66011 2.71910 Alpha virt. eigenvalues -- 2.73782 2.74709 2.79512 2.87454 2.93633 Alpha virt. eigenvalues -- 2.98730 3.17659 3.41637 3.65536 3.90133 Alpha virt. eigenvalues -- 4.07514 4.09418 4.11449 4.19177 4.32544 Alpha virt. eigenvalues -- 4.40339 4.70203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680046 0.507468 -0.017503 -0.033943 -0.013216 0.524318 2 C 0.507468 5.010901 0.513012 -0.035019 -0.042346 -0.060692 3 C -0.017503 0.513012 4.885126 0.539025 -0.024578 -0.046496 4 C -0.033943 -0.035019 0.539025 4.856542 0.549775 -0.035448 5 C -0.013216 -0.042346 -0.024578 0.549775 4.870164 0.512575 6 C 0.524318 -0.060692 -0.046496 -0.035448 0.512575 5.017098 7 C 0.374855 -0.054628 0.006576 0.000498 0.006068 -0.046464 8 N -0.043315 -0.006682 0.000323 0.000017 -0.000191 0.004200 9 O 0.003675 -0.000047 -0.000001 0.000000 0.000000 -0.000092 10 H -0.049740 0.008095 -0.000088 -0.000006 0.000193 -0.007759 11 H -0.000297 -0.000022 -0.000001 0.000000 0.000000 0.000007 12 H -0.039167 0.355235 -0.045586 0.004513 0.000268 0.006328 13 H 0.003379 -0.039131 0.358728 -0.042983 0.004530 0.000863 14 H 0.000614 0.004587 -0.042977 0.359714 -0.042697 0.004804 15 H 0.003317 0.000822 0.004518 -0.042388 0.358033 -0.038870 16 H -0.044654 0.006169 0.000297 0.004705 -0.044677 0.353750 7 8 9 10 11 12 1 C 0.374855 -0.043315 0.003675 -0.049740 -0.000297 -0.039167 2 C -0.054628 -0.006682 -0.000047 0.008095 -0.000022 0.355235 3 C 0.006576 0.000323 -0.000001 -0.000088 -0.000001 -0.045586 4 C 0.000498 0.000017 0.000000 -0.000006 0.000000 0.004513 5 C 0.006068 -0.000191 0.000000 0.000193 0.000000 0.000268 6 C -0.046464 0.004200 -0.000092 -0.007759 0.000007 0.006328 7 C 4.909720 0.493462 -0.055315 0.334439 0.003514 -0.013861 8 N 0.493462 6.706619 0.107681 -0.053157 -0.027264 0.014924 9 O -0.055315 0.107681 8.207318 -0.000276 0.234545 -0.000278 10 H 0.334439 -0.053157 -0.000276 0.619062 0.000046 0.000359 11 H 0.003514 -0.027264 0.234545 0.000046 0.371521 -0.000007 12 H -0.013861 0.014924 -0.000278 0.000359 -0.000007 0.570079 13 H -0.000176 -0.000002 0.000000 0.000002 0.000000 -0.005109 14 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000158 15 H -0.000174 0.000001 0.000000 -0.000005 0.000000 0.000016 16 H -0.008927 0.000126 -0.000006 0.007270 0.000000 -0.000155 13 14 15 16 1 C 0.003379 0.000614 0.003317 -0.044654 2 C -0.039131 0.004587 0.000822 0.006169 3 C 0.358728 -0.042977 0.004518 0.000297 4 C -0.042983 0.359714 -0.042388 0.004705 5 C 0.004530 -0.042697 0.358033 -0.044677 6 C 0.000863 0.004804 -0.038870 0.353750 7 C -0.000176 0.000006 -0.000174 -0.008927 8 N -0.000002 0.000000 0.000001 0.000126 9 O 0.000000 0.000000 0.000000 -0.000006 10 H 0.000002 0.000000 -0.000005 0.007270 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.005109 -0.000158 0.000016 -0.000155 13 H 0.591489 -0.005452 -0.000183 0.000017 14 H -0.005452 0.594343 -0.005479 -0.000176 15 H -0.000183 -0.005479 0.592273 -0.005423 16 H 0.000017 -0.000176 -0.005423 0.599742 Mulliken atomic charges: 1 1 C 0.144162 2 C -0.167721 3 C -0.130377 4 C -0.125002 5 C -0.133903 6 C -0.188123 7 C 0.050406 8 N -0.196742 9 O -0.497203 10 H 0.141566 11 H 0.417956 12 H 0.152599 13 H 0.134027 14 H 0.132870 15 H 0.133542 16 H 0.131942 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.144162 2 C -0.015122 3 C 0.003650 4 C 0.007868 5 C -0.000360 6 C -0.056181 7 C 0.191972 8 N -0.196742 9 O -0.079247 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015378 2 C -0.053545 3 C -0.013735 4 C -0.029014 5 C -0.007530 6 C -0.038223 7 C 0.223497 8 N 0.164106 9 O -0.698182 10 H 0.013009 11 H 0.301670 12 H 0.052488 13 H 0.014335 14 H 0.017008 15 H 0.014841 16 H 0.023898 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015378 2 C -0.001057 3 C 0.000600 4 C -0.012006 5 C 0.007310 6 C -0.014325 7 C 0.236505 8 N 0.164106 9 O -0.396512 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1419.7843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5639 Y= 0.1402 Z= -0.1375 Tot= 0.5971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5212 YY= -46.4405 ZZ= -55.0392 XY= 3.3520 XZ= 0.0422 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8124 YY= 1.8931 ZZ= -6.7055 XY= 3.3520 XZ= 0.0422 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0807 YYY= -0.5782 ZZZ= -0.1605 XYY= 4.4763 XXY= 21.7282 XXZ= -0.6223 XZZ= 10.5289 YZZ= 0.3004 YYZ= -0.1815 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.2718 YYYY= -305.6126 ZZZZ= -53.6372 XXXY= 104.7341 XXXZ= 0.0709 YYYX= 0.0034 YYYZ= -0.0053 ZZZX= 0.0697 ZZZY= 0.0012 XXYY= -263.2842 XXZZ= -262.6795 YYZZ= -69.3292 XXYZ= -0.0238 YYXZ= 0.1705 ZZXY= 1.2011 N-N= 3.915910440950D+02 E-N=-1.715786824780D+03 KE= 3.971133079708D+02 Exact polarizability: 139.399 4.359 85.545 -0.012 -0.005 28.609 Approx polarizability: 219.475 13.738 148.236 -0.035 -0.022 43.532 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003915 -0.000016783 -0.000058535 2 6 -0.000029071 0.000028246 0.000183222 3 6 0.000035576 0.000002452 0.000222381 4 6 -0.000000718 0.000002207 0.000200847 5 6 0.000003416 -0.000012392 0.000210390 6 6 0.000010587 -0.000000052 0.000235896 7 6 0.000006259 0.000016487 -0.000008845 8 7 -0.000029950 -0.000013861 0.000342335 9 8 0.000005590 -0.000010988 0.000658566 10 1 -0.000019257 -0.000001134 -0.000259481 11 1 0.000013092 0.000000078 -0.000661700 12 1 0.000008462 0.000005586 -0.000207386 13 1 0.000006229 0.000007007 -0.000215128 14 1 0.000001046 0.000000946 -0.000221336 15 1 -0.000002249 -0.000000127 -0.000211689 16 1 -0.000005097 -0.000007672 -0.000209536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661700 RMS 0.000177701 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. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.5910440950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 391.5910440950 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) = -400.872563852 A.U. after 8 cycles Convg = 0.7491D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 149 NOA= 32 NOB= 32 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.10500144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 84.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18917 -14.38390 -10.22282 -10.20397 -10.19589 Alpha occ. eigenvalues -- -10.19459 -10.19387 -10.19314 -10.19132 -1.07958 Alpha occ. eigenvalues -- -0.87657 -0.84401 -0.75365 -0.74671 -0.63699 Alpha occ. eigenvalues -- -0.60944 -0.56573 -0.52800 -0.51081 -0.46634 Alpha occ. eigenvalues -- -0.45507 -0.43349 -0.42286 -0.41160 -0.41111 Alpha occ. eigenvalues -- -0.36858 -0.35257 -0.34564 -0.29129 -0.27955 Alpha occ. eigenvalues -- -0.25381 -0.22514 Alpha virt. eigenvalues -- -0.04080 -0.00225 0.05300 0.07167 0.09586 Alpha virt. eigenvalues -- 0.11656 0.14318 0.16093 0.16825 0.17075 Alpha virt. eigenvalues -- 0.18811 0.21315 0.26958 0.29123 0.30396 Alpha virt. eigenvalues -- 0.32917 0.34552 0.39402 0.49708 0.51390 Alpha virt. eigenvalues -- 0.53812 0.54286 0.55434 0.56551 0.56809 Alpha virt. eigenvalues -- 0.59209 0.59357 0.60842 0.61455 0.63262 Alpha virt. eigenvalues -- 0.63933 0.65229 0.66413 0.69943 0.73106 Alpha virt. eigenvalues -- 0.76761 0.77518 0.78893 0.82274 0.82759 Alpha virt. eigenvalues -- 0.83585 0.84358 0.87220 0.88619 0.91709 Alpha virt. eigenvalues -- 0.93529 0.94119 0.95438 0.96662 0.99604 Alpha virt. eigenvalues -- 1.04810 1.06942 1.08277 1.15287 1.16560 Alpha virt. eigenvalues -- 1.20564 1.25062 1.28690 1.30573 1.33473 Alpha virt. eigenvalues -- 1.36942 1.40638 1.42631 1.43140 1.45876 Alpha virt. eigenvalues -- 1.47921 1.48926 1.50876 1.52125 1.56841 Alpha virt. eigenvalues -- 1.71280 1.76282 1.78164 1.81285 1.87375 Alpha virt. eigenvalues -- 1.89354 1.91215 1.92360 1.96946 1.97648 Alpha virt. eigenvalues -- 2.03218 2.05390 2.11182 2.14032 2.15702 Alpha virt. eigenvalues -- 2.16653 2.18426 2.26592 2.27343 2.30724 Alpha virt. eigenvalues -- 2.30987 2.35627 2.43977 2.45406 2.52095 Alpha virt. eigenvalues -- 2.55768 2.58974 2.63107 2.66011 2.71910 Alpha virt. eigenvalues -- 2.73782 2.74709 2.79512 2.87454 2.93633 Alpha virt. eigenvalues -- 2.98730 3.17659 3.41637 3.65536 3.90133 Alpha virt. eigenvalues -- 4.07514 4.09418 4.11449 4.19177 4.32544 Alpha virt. eigenvalues -- 4.40339 4.70203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680051 0.507470 -0.017502 -0.033943 -0.013215 0.524318 2 C 0.507470 5.010889 0.513014 -0.035020 -0.042345 -0.060692 3 C -0.017502 0.513014 4.885133 0.539025 -0.024579 -0.046496 4 C -0.033943 -0.035020 0.539025 4.856542 0.549776 -0.035448 5 C -0.013215 -0.042345 -0.024579 0.549776 4.870164 0.512576 6 C 0.524318 -0.060692 -0.046496 -0.035448 0.512576 5.017093 7 C 0.374856 -0.054629 0.006576 0.000498 0.006068 -0.046464 8 N -0.043315 -0.006682 0.000323 0.000017 -0.000191 0.004200 9 O 0.003675 -0.000047 -0.000001 0.000000 0.000000 -0.000092 10 H -0.049739 0.008094 -0.000088 -0.000006 0.000193 -0.007759 11 H -0.000297 -0.000022 -0.000001 0.000000 0.000000 0.000007 12 H -0.039168 0.355236 -0.045586 0.004513 0.000268 0.006328 13 H 0.003379 -0.039130 0.358727 -0.042982 0.004530 0.000863 14 H 0.000614 0.004587 -0.042976 0.359715 -0.042696 0.004804 15 H 0.003317 0.000822 0.004518 -0.042388 0.358033 -0.038870 16 H -0.044655 0.006169 0.000297 0.004705 -0.044678 0.353751 7 8 9 10 11 12 1 C 0.374856 -0.043315 0.003675 -0.049739 -0.000297 -0.039168 2 C -0.054629 -0.006682 -0.000047 0.008094 -0.000022 0.355236 3 C 0.006576 0.000323 -0.000001 -0.000088 -0.000001 -0.045586 4 C 0.000498 0.000017 0.000000 -0.000006 0.000000 0.004513 5 C 0.006068 -0.000191 0.000000 0.000193 0.000000 0.000268 6 C -0.046464 0.004200 -0.000092 -0.007759 0.000007 0.006328 7 C 4.909721 0.493462 -0.055315 0.334441 0.003514 -0.013861 8 N 0.493462 6.706622 0.107681 -0.053156 -0.027264 0.014924 9 O -0.055315 0.107681 8.207313 -0.000276 0.234544 -0.000278 10 H 0.334441 -0.053156 -0.000276 0.619052 0.000046 0.000359 11 H 0.003514 -0.027264 0.234544 0.000046 0.371525 -0.000007 12 H -0.013861 0.014924 -0.000278 0.000359 -0.000007 0.570081 13 H -0.000176 -0.000002 0.000000 0.000002 0.000000 -0.005109 14 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000158 15 H -0.000174 0.000001 0.000000 -0.000005 0.000000 0.000016 16 H -0.008927 0.000126 -0.000006 0.007270 0.000000 -0.000155 13 14 15 16 1 C 0.003379 0.000614 0.003317 -0.044655 2 C -0.039130 0.004587 0.000822 0.006169 3 C 0.358727 -0.042976 0.004518 0.000297 4 C -0.042982 0.359715 -0.042388 0.004705 5 C 0.004530 -0.042696 0.358033 -0.044678 6 C 0.000863 0.004804 -0.038870 0.353751 7 C -0.000176 0.000006 -0.000174 -0.008927 8 N -0.000002 0.000000 0.000001 0.000126 9 O 0.000000 0.000000 0.000000 -0.000006 10 H 0.000002 0.000000 -0.000005 0.007270 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.005109 -0.000158 0.000016 -0.000155 13 H 0.591484 -0.005452 -0.000183 0.000017 14 H -0.005452 0.594336 -0.005479 -0.000176 15 H -0.000183 -0.005479 0.592273 -0.005423 16 H 0.000017 -0.000176 -0.005423 0.599746 Mulliken atomic charges: 1 1 C 0.144155 2 C -0.167713 3 C -0.130386 4 C -0.125002 5 C -0.133904 6 C -0.188118 7 C 0.050404 8 N -0.196746 9 O -0.497199 10 H 0.141572 11 H 0.417954 12 H 0.152597 13 H 0.134031 14 H 0.132875 15 H 0.133543 16 H 0.131939 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.144155 2 C -0.015116 3 C 0.003646 4 C 0.007873 5 C -0.000362 6 C -0.056179 7 C 0.191976 8 N -0.196746 9 O -0.079245 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015375 2 C -0.053541 3 C -0.013740 4 C -0.029015 5 C -0.007532 6 C -0.038219 7 C 0.223494 8 N 0.164104 9 O -0.698176 10 H 0.013013 11 H 0.301665 12 H 0.052487 13 H 0.014337 14 H 0.017012 15 H 0.014841 16 H 0.023896 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015375 2 C -0.001054 3 C 0.000597 4 C -0.012003 5 C 0.007309 6 C -0.014324 7 C 0.236507 8 N 0.164104 9 O -0.396511 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1419.7842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5639 Y= 0.1401 Z= 0.1373 Tot= 0.5970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5211 YY= -46.4405 ZZ= -55.0392 XY= 3.3519 XZ= -0.0475 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8125 YY= 1.8931 ZZ= -6.7056 XY= 3.3519 XZ= -0.0475 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0801 YYY= -0.5782 ZZZ= 0.1616 XYY= 4.4763 XXY= 21.7280 XXZ= 0.6107 XZZ= 10.5289 YZZ= 0.3004 YYZ= 0.1830 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.2698 YYYY= -305.6125 ZZZZ= -53.6372 XXXY= 104.7329 XXXZ= -0.1779 YYYX= 0.0029 YYYZ= 0.0081 ZZZX= -0.0693 ZZZY= -0.0013 XXYY= -263.2840 XXZZ= -262.6794 YYZZ= -69.3292 XXYZ= 0.0186 YYXZ= -0.1705 ZZXY= 1.2010 N-N= 3.915910440950D+02 E-N=-1.715786832792D+03 KE= 3.971133083470D+02 Exact polarizability: 139.399 4.359 85.545 0.008 0.003 28.609 Approx polarizability: 219.475 13.738 148.236 0.027 0.017 43.532 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003822 -0.000016762 0.000084832 2 6 -0.000029079 0.000028275 -0.000218692 3 6 0.000035559 0.000002535 -0.000185976 4 6 -0.000000922 0.000002227 -0.000198461 5 6 0.000003435 -0.000012449 -0.000207162 6 6 0.000010490 0.000000027 -0.000255017 7 6 0.000006246 0.000016087 0.000019791 8 7 -0.000029665 -0.000013709 -0.000350040 9 8 0.000005429 -0.000011289 -0.000662735 10 1 -0.000019314 -0.000000952 0.000250388 11 1 0.000013090 0.000000371 0.000665705 12 1 0.000008456 0.000005567 0.000213598 13 1 0.000006241 0.000006987 0.000206955 14 1 0.000001163 0.000000924 0.000206277 15 1 -0.000002231 -0.000000132 0.000215511 16 1 -0.000005075 -0.000007707 0.000215026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665705 RMS 0.000178796 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.4495988820D-03 Isotropic polarizability= 84.53 Bohr**3. 1 2 3 1 0.139431D+03 2 0.435691D+01 0.855465D+02 3 -0.242107D-02 -0.122302D-02 0.286086D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.4374899227D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 6.6018479080D-03 Max difference in off-diagonal hyperpolarizabilities= 5.4356625191D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.239904D+03 K= 2 block: 1 2 1 0.120965D+02 2 -0.911172D+01 -0.303528D+02 K= 3 block: 1 2 3 1 -0.119307D-01 2 -0.159236D-01 0.624146D-02 3 -0.527465D+01 -0.199903D+01 -0.209442D-02 Full mass-weighted force constant matrix: Low frequencies --- -1.3814 -0.0013 -0.0012 -0.0009 1.3820 7.4906 Low frequencies --- 89.4744 153.6616 154.4839 Diagonal vibrational polarizability: 12.0378154 1.1556707 25.7672701 Diagonal vibrational hyperpolarizability: -68.3992402 11.8548576 -0.0574967 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 -- 89.4738 153.6609 154.4795 Red. masses -- 3.4637 4.8000 5.0728 Frc consts -- 0.0163 0.0668 0.0713 IR Inten -- 0.3588 1.3968 0.0013 Raman Activ -- 0.9113 2.3066 2.1136 Depolar (P) -- 0.7500 0.5853 0.7500 Depolar (U) -- 0.8571 0.7384 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.20 0.00 0.00 0.00 0.14 2 6 0.00 0.00 0.19 -0.14 0.15 0.00 0.00 0.00 0.07 3 6 0.00 0.00 0.01 -0.18 -0.02 0.00 0.00 0.00 -0.09 4 6 0.00 0.00 -0.17 -0.06 -0.13 0.00 0.00 0.00 -0.16 5 6 0.00 0.00 -0.13 0.09 -0.07 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.05 0.11 0.10 0.00 0.00 0.00 0.13 7 6 0.00 0.00 0.22 -0.01 0.17 0.00 0.00 0.00 -0.04 8 7 0.00 0.00 -0.18 0.14 0.02 0.00 0.00 0.00 0.37 9 8 0.00 0.00 -0.10 0.03 -0.29 0.00 0.00 0.00 -0.31 10 1 0.00 0.00 0.53 -0.12 0.13 -0.01 0.00 0.00 -0.67 11 1 0.00 0.00 -0.48 0.23 -0.43 0.00 0.00 0.00 0.23 12 1 0.00 0.00 0.31 -0.25 0.24 0.00 0.00 0.00 0.05 13 1 0.00 0.00 0.01 -0.31 -0.07 0.00 0.00 0.00 -0.20 14 1 0.00 0.00 -0.32 -0.08 -0.25 0.00 0.00 0.00 -0.33 15 1 0.00 0.00 -0.26 0.19 -0.15 0.00 0.00 0.00 -0.04 16 1 0.00 0.00 0.06 0.23 0.15 0.00 0.00 0.00 0.19 4 5 6 A A A Frequencies -- 310.4829 375.6375 413.7839 Red. masses -- 4.4704 8.3829 2.3483 Frc consts -- 0.2539 0.6969 0.2369 IR Inten -- 0.8465 1.2651 20.8550 Raman Activ -- 2.7309 2.8525 0.8448 Depolar (P) -- 0.7500 0.2306 0.7500 Depolar (U) -- 0.8571 0.3747 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.21 0.16 0.07 0.00 0.00 0.00 0.16 3 6 0.00 0.00 0.03 0.19 0.04 0.00 0.00 0.00 -0.19 4 6 0.00 0.00 -0.21 0.29 -0.05 0.00 0.00 0.00 0.02 5 6 0.00 0.00 0.09 0.21 -0.08 0.00 0.00 0.00 0.16 6 6 0.00 0.00 0.19 0.17 -0.07 0.00 0.00 0.00 -0.18 7 6 0.00 0.00 -0.34 -0.18 0.09 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.15 -0.28 0.14 0.00 0.00 0.00 0.04 9 8 0.00 0.00 0.16 -0.43 -0.14 0.00 0.00 0.00 0.02 10 1 0.00 0.00 -0.49 -0.05 0.13 0.00 0.00 0.00 -0.10 11 1 0.00 0.00 0.12 -0.18 -0.31 0.00 0.00 0.00 -0.57 12 1 0.00 0.00 0.34 0.24 0.00 0.00 0.00 0.00 0.34 13 1 0.00 0.00 0.02 0.10 0.00 0.00 0.00 0.00 -0.38 14 1 0.00 0.00 -0.49 0.28 -0.06 0.00 0.00 0.00 0.06 15 1 0.00 0.00 0.13 0.15 -0.03 0.00 0.00 0.00 0.34 16 1 0.00 0.00 0.28 0.30 -0.01 0.00 0.00 0.00 -0.40 7 8 9 A A A Frequencies -- 425.4591 440.5538 526.9380 Red. masses -- 1.2464 4.7406 3.1702 Frc consts -- 0.1329 0.5421 0.5186 IR Inten -- 118.9909 2.6609 2.8582 Raman Activ -- 2.6236 3.3718 0.9132 Depolar (P) -- 0.7500 0.4301 0.7500 Depolar (U) -- 0.8571 0.6015 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.16 0.00 0.00 0.00 0.30 2 6 0.00 0.00 -0.06 0.01 -0.18 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.05 0.05 -0.03 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 0.01 -0.04 0.06 0.00 0.00 0.00 0.20 5 6 0.00 0.00 -0.06 -0.12 0.02 0.00 0.00 0.00 -0.15 6 6 0.00 0.00 0.05 -0.11 -0.14 0.00 0.00 0.00 0.03 7 6 0.00 0.00 -0.04 0.08 0.27 0.00 0.00 0.00 -0.13 8 7 0.00 0.00 0.06 0.10 0.30 0.00 0.00 0.00 -0.08 9 8 0.00 0.00 0.05 -0.01 -0.13 0.00 0.00 0.00 0.05 10 1 0.00 0.00 -0.19 0.33 0.35 0.00 0.00 0.00 -0.30 11 1 0.00 0.00 -0.94 0.29 -0.34 0.00 0.00 0.00 0.20 12 1 0.00 0.00 -0.13 0.08 -0.24 0.00 0.00 0.00 -0.30 13 1 0.00 0.00 0.10 0.18 0.02 0.00 0.00 0.00 -0.47 14 1 0.00 0.00 0.01 -0.03 0.15 0.00 0.00 0.00 0.27 15 1 0.00 0.00 -0.12 -0.20 0.09 0.00 0.00 0.00 -0.48 16 1 0.00 0.00 0.11 -0.24 -0.19 0.00 0.00 0.00 -0.24 10 11 12 A A A Frequencies -- 633.5407 657.8331 707.7953 Red. masses -- 6.4425 6.3487 1.9369 Frc consts -- 1.5235 1.6187 0.5717 IR Inten -- 0.0623 30.7465 23.4656 Raman Activ -- 5.9747 2.1313 0.9508 Depolar (P) -- 0.7374 0.3431 0.7500 Depolar (U) -- 0.8488 0.5110 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.29 -0.02 0.00 0.00 0.00 0.13 2 6 -0.27 -0.17 0.00 0.03 -0.15 0.00 0.00 0.00 -0.09 3 6 -0.22 0.27 0.00 -0.03 -0.21 0.00 0.00 0.00 0.15 4 6 0.01 0.14 0.00 -0.29 0.03 0.00 0.00 0.00 -0.08 5 6 0.30 0.21 0.00 0.06 0.20 0.00 0.00 0.00 0.15 6 6 0.21 -0.23 0.00 0.10 0.26 0.00 0.00 0.00 -0.09 7 6 0.01 -0.04 0.00 0.18 -0.13 0.00 0.00 0.00 0.00 8 7 -0.02 -0.03 0.00 -0.06 0.06 0.00 0.00 0.00 -0.01 9 8 -0.01 0.00 0.00 -0.22 -0.03 0.00 0.00 0.00 0.01 10 1 0.03 -0.03 0.00 0.38 -0.07 0.00 0.00 0.00 -0.01 11 1 -0.03 0.01 0.00 -0.01 -0.17 0.00 0.00 0.00 0.00 12 1 -0.16 -0.26 0.00 -0.22 0.05 0.00 0.00 0.00 -0.50 13 1 -0.05 0.34 0.00 0.21 -0.12 0.00 0.00 0.00 -0.16 14 1 -0.06 -0.29 0.00 -0.29 0.02 0.00 0.00 0.00 -0.58 15 1 0.19 0.30 0.00 0.34 -0.02 0.00 0.00 0.00 -0.16 16 1 0.05 -0.29 0.00 -0.10 0.18 0.00 0.00 0.00 -0.53 13 14 15 A A A Frequencies -- 775.2413 861.4752 884.5835 Red. masses -- 1.7223 1.2520 4.0442 Frc consts -- 0.6099 0.5475 1.8645 IR Inten -- 32.4953 0.0549 28.3401 Raman Activ -- 0.5665 5.6289 6.9428 Depolar (P) -- 0.7500 0.7500 0.1955 Depolar (U) -- 0.8571 0.8571 0.3271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 0.00 0.09 -0.03 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.07 -0.02 0.17 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.08 -0.11 0.21 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 -0.01 0.08 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.07 -0.13 -0.14 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 0.08 -0.06 -0.06 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.27 -0.18 0.00 8 7 0.00 0.00 -0.02 0.00 0.00 0.01 0.02 0.06 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 0.00 10 1 0.00 0.00 -0.18 0.00 0.00 0.04 0.63 -0.07 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.00 0.12 -0.18 0.00 12 1 0.00 0.00 0.08 0.00 0.00 0.46 -0.05 0.21 0.00 13 1 0.00 0.00 0.52 0.00 0.00 0.51 -0.36 0.12 0.00 14 1 0.00 0.00 0.53 0.00 0.00 0.07 0.07 -0.07 0.00 15 1 0.00 0.00 0.57 0.00 0.00 -0.45 -0.26 -0.04 0.00 16 1 0.00 0.00 0.14 0.00 0.00 -0.54 -0.05 -0.06 0.00 16 17 18 A A A Frequencies -- 928.4576 973.3540 985.6867 Red. masses -- 1.3556 1.3470 1.4486 Frc consts -- 0.6885 0.7519 0.8293 IR Inten -- 0.7806 0.5973 8.5930 Raman Activ -- 1.0484 0.1819 5.5599 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.05 2 6 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.02 3 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.06 4 6 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.05 5 6 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 0.01 6 6 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 0.04 7 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.16 8 7 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.07 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.00 0.00 0.27 0.00 0.00 0.12 0.00 0.00 -0.85 11 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 12 1 0.00 0.00 -0.45 0.00 0.00 0.51 0.00 0.00 0.16 13 1 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 -0.33 14 1 0.00 0.00 0.57 0.00 0.00 -0.29 0.00 0.00 0.27 15 1 0.00 0.00 0.18 0.00 0.00 0.60 0.00 0.00 -0.09 16 1 0.00 0.00 -0.57 0.00 0.00 -0.38 0.00 0.00 -0.15 19 20 21 A A A Frequencies -- 1002.4569 1006.6329 1017.3472 Red. masses -- 1.2909 9.3002 6.2607 Frc consts -- 0.7643 5.5524 3.8178 IR Inten -- 3.0490 201.9008 0.9249 Raman Activ -- 3.5895 1.8544 35.6473 Depolar (P) -- 0.7500 0.3114 0.1303 Depolar (U) -- 0.8571 0.4749 0.2305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.04 0.06 0.00 0.02 0.00 0.00 2 6 0.00 0.00 0.06 -0.05 -0.10 0.00 -0.23 -0.32 0.00 3 6 0.00 0.00 -0.08 0.01 0.01 0.00 -0.02 0.07 0.00 4 6 0.00 0.00 0.07 0.04 0.04 0.00 0.37 -0.06 0.00 5 6 0.00 0.00 -0.06 -0.06 -0.06 0.00 -0.03 -0.06 0.00 6 6 0.00 0.00 0.04 -0.01 -0.04 0.00 -0.13 0.39 0.00 7 6 0.00 0.00 0.07 0.03 0.20 0.00 0.02 -0.02 0.00 8 7 0.00 0.00 -0.03 0.51 -0.29 0.00 -0.03 0.03 0.00 9 8 0.00 0.00 0.01 -0.41 0.18 0.00 0.03 -0.01 0.00 10 1 0.00 0.00 -0.33 -0.51 0.02 0.00 0.01 -0.02 0.00 11 1 0.00 0.00 0.01 -0.16 -0.01 0.00 0.02 -0.01 0.00 12 1 0.00 0.00 -0.42 -0.01 -0.14 0.00 -0.20 -0.37 0.00 13 1 0.00 0.00 0.53 0.13 0.05 0.00 0.01 0.07 0.00 14 1 0.00 0.00 -0.43 0.06 0.17 0.00 0.38 -0.07 0.00 15 1 0.00 0.00 0.39 -0.15 0.01 0.00 0.02 -0.08 0.00 16 1 0.00 0.00 -0.26 0.06 -0.02 0.00 -0.06 0.43 0.00 22 23 24 A A A Frequencies -- 1056.7217 1114.0927 1193.4286 Red. masses -- 2.1581 1.5886 1.1023 Frc consts -- 1.4198 1.1617 0.9250 IR Inten -- 0.0472 5.9556 0.1901 Raman Activ -- 11.1354 1.2546 11.0811 Depolar (P) -- 0.1128 0.2488 0.7068 Depolar (U) -- 0.2027 0.3984 0.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.05 0.00 -0.01 0.00 0.00 2 6 0.05 -0.07 0.00 0.10 0.02 0.00 0.00 -0.01 0.00 3 6 0.01 0.19 0.00 -0.04 0.05 0.00 -0.04 -0.02 0.00 4 6 -0.15 0.02 0.00 -0.01 -0.09 0.00 0.01 0.06 0.00 5 6 -0.05 -0.17 0.00 0.08 0.06 0.00 0.03 -0.03 0.00 6 6 0.06 0.05 0.00 -0.10 0.06 0.00 0.00 -0.01 0.00 7 6 -0.02 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 8 7 -0.02 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 9 8 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 10 1 -0.05 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.00 11 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.34 -0.31 0.00 0.45 -0.26 0.00 0.15 -0.13 0.00 13 1 0.37 0.33 0.00 -0.27 -0.03 0.00 -0.46 -0.17 0.00 14 1 -0.17 0.00 0.00 -0.09 -0.55 0.00 0.11 0.67 0.00 15 1 0.25 -0.43 0.00 0.27 -0.09 0.00 0.37 -0.30 0.00 16 1 0.37 0.16 0.00 -0.45 -0.06 0.00 -0.12 -0.05 0.00 25 26 27 A A A Frequencies -- 1210.7387 1247.9367 1311.8328 Red. masses -- 1.1409 2.2447 1.3456 Frc consts -- 0.9854 2.0596 1.3643 IR Inten -- 1.2770 25.5744 71.4576 Raman Activ -- 21.6816 86.0887 7.0977 Depolar (P) -- 0.1573 0.2701 0.4281 Depolar (U) -- 0.2718 0.4253 0.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.27 0.01 0.00 -0.04 0.06 0.00 2 6 -0.03 0.03 0.00 0.06 -0.04 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.00 -0.07 0.06 0.00 -0.01 -0.03 0.00 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 5 6 0.03 -0.04 0.00 -0.07 -0.04 0.00 0.03 -0.01 0.00 6 6 -0.05 -0.02 0.00 0.04 -0.02 0.00 -0.02 -0.02 0.00 7 6 -0.01 0.01 0.00 -0.07 0.06 0.00 0.03 -0.10 0.00 8 7 0.00 0.00 0.00 -0.05 0.01 0.00 0.01 0.08 0.00 9 8 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.04 0.00 10 1 -0.10 -0.02 0.00 -0.65 -0.10 0.00 -0.58 -0.29 0.00 11 1 -0.01 0.01 0.00 -0.13 0.09 0.00 0.60 -0.38 0.00 12 1 -0.39 0.33 0.00 0.04 -0.02 0.00 0.12 -0.11 0.00 13 1 0.39 0.16 0.00 -0.38 -0.05 0.00 0.13 0.02 0.00 14 1 0.01 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 15 1 0.37 -0.31 0.00 -0.34 0.16 0.00 -0.02 0.03 0.00 16 1 -0.52 -0.20 0.00 -0.33 -0.17 0.00 -0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.1607 1370.1091 1466.5581 Red. masses -- 2.4597 1.9158 1.5118 Frc consts -- 2.6575 2.1189 1.9158 IR Inten -- 2.5729 1.0317 23.1668 Raman Activ -- 23.3802 4.2650 42.9002 Depolar (P) -- 0.3360 0.6390 0.4051 Depolar (U) -- 0.5030 0.7798 0.5766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.25 0.00 -0.01 -0.01 0.00 0.04 -0.03 0.00 2 6 0.04 -0.06 0.00 -0.14 0.09 0.00 0.05 -0.02 0.00 3 6 -0.13 -0.07 0.00 0.07 0.01 0.00 -0.04 0.02 0.00 4 6 0.01 0.08 0.00 -0.02 -0.15 0.00 -0.01 -0.01 0.00 5 6 0.11 -0.10 0.00 -0.06 0.04 0.00 0.04 -0.04 0.00 6 6 -0.08 -0.05 0.00 0.14 0.04 0.00 0.02 0.04 0.00 7 6 0.06 0.00 0.00 0.01 0.00 0.00 -0.15 0.02 0.00 8 7 -0.04 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.00 9 8 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.06 0.00 10 1 0.35 0.10 0.00 0.04 0.01 0.00 0.50 0.22 0.00 11 1 -0.27 0.16 0.00 -0.01 0.01 0.00 0.64 -0.37 0.00 12 1 0.31 -0.28 0.00 0.41 -0.38 0.00 -0.10 0.11 0.00 13 1 0.43 0.13 0.00 0.28 0.08 0.00 0.01 0.05 0.00 14 1 0.01 0.04 0.00 0.07 0.39 0.00 0.01 0.15 0.00 15 1 -0.27 0.21 0.00 -0.18 0.14 0.00 -0.19 0.14 0.00 16 1 -0.33 -0.15 0.00 -0.51 -0.21 0.00 -0.14 -0.01 0.00 31 32 33 A A A Frequencies -- 1498.2918 1547.8161 1635.1199 Red. masses -- 2.1171 2.3156 5.2936 Frc consts -- 2.8002 3.2685 8.3388 IR Inten -- 10.3589 9.5231 0.9977 Raman Activ -- 2.6156 19.4642 23.8450 Depolar (P) -- 0.4758 0.3337 0.4135 Depolar (U) -- 0.6448 0.5004 0.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.00 -0.16 0.05 0.00 -0.02 -0.26 0.00 2 6 -0.09 -0.04 0.00 0.04 -0.11 0.00 -0.09 0.19 0.00 3 6 0.13 -0.02 0.00 0.15 0.09 0.00 -0.06 -0.18 0.00 4 6 0.02 0.11 0.00 -0.11 0.01 0.00 0.04 0.36 0.00 5 6 -0.14 0.02 0.00 0.09 -0.11 0.00 0.04 -0.22 0.00 6 6 0.08 -0.07 0.00 0.08 0.07 0.00 0.13 0.16 0.00 7 6 -0.01 0.01 0.00 0.06 -0.03 0.00 -0.08 -0.04 0.00 8 7 -0.04 -0.05 0.00 0.02 0.03 0.00 0.07 0.06 0.00 9 8 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 10 1 0.26 0.09 0.00 -0.03 -0.06 0.00 -0.05 -0.04 0.00 11 1 0.24 -0.14 0.00 -0.13 0.07 0.00 -0.13 0.08 0.00 12 1 0.07 -0.19 0.00 -0.37 0.21 0.00 0.28 -0.11 0.00 13 1 -0.31 -0.20 0.00 -0.48 -0.14 0.00 0.17 -0.12 0.00 14 1 -0.09 -0.58 0.00 -0.13 0.01 0.00 -0.11 -0.52 0.00 15 1 0.25 -0.32 0.00 -0.37 0.25 0.00 -0.27 0.00 0.00 16 1 -0.16 -0.17 0.00 -0.44 -0.11 0.00 -0.32 0.00 0.00 34 35 36 A A A Frequencies -- 1662.9229 1709.7162 3120.7624 Red. masses -- 5.4609 6.5136 1.0887 Frc consts -- 8.8972 11.2181 6.2471 IR Inten -- 0.1832 0.4863 18.5931 Raman Activ -- 280.3128 221.9099 60.2109 Depolar (P) -- 0.4259 0.2915 0.2665 Depolar (U) -- 0.5973 0.4514 0.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.00 -0.04 -0.13 0.00 0.00 0.00 0.00 2 6 -0.27 0.10 0.00 -0.04 0.07 0.00 0.00 0.00 0.00 3 6 0.29 0.04 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 4 6 -0.13 0.00 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 5 6 0.24 -0.09 0.00 0.07 -0.06 0.00 0.00 0.00 0.00 6 6 -0.30 -0.05 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 7 6 -0.08 -0.02 0.00 0.38 0.34 0.00 0.02 -0.08 0.00 8 7 0.02 0.02 0.00 -0.29 -0.28 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 10 1 0.10 0.03 0.00 -0.45 0.11 0.00 -0.29 0.95 0.00 11 1 -0.02 0.02 0.00 0.46 -0.28 0.00 0.00 0.00 0.00 12 1 0.23 -0.33 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 1 -0.30 -0.19 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 14 1 -0.14 0.05 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 15 1 -0.17 0.25 0.00 -0.09 0.07 0.00 0.00 0.00 0.00 16 1 0.37 0.20 0.00 0.02 0.07 0.00 0.02 -0.04 0.00 37 38 39 A A A Frequencies -- 3179.9931 3187.7691 3198.1066 Red. masses -- 1.0861 1.0877 1.0919 Frc consts -- 6.4710 6.5122 6.5798 IR Inten -- 6.2859 1.3150 28.2606 Raman Activ -- 31.3172 111.6325 79.0262 Depolar (P) -- 0.6475 0.6425 0.7455 Depolar (U) -- 0.7860 0.7823 0.8542 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 0.01 0.01 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.02 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 4 6 -0.03 0.00 0.00 -0.05 0.01 0.00 -0.03 0.00 0.00 5 6 0.03 0.03 0.00 0.01 0.00 0.00 0.03 0.04 0.00 6 6 0.02 -0.06 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 7 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 -0.10 -0.12 0.00 0.12 0.15 0.00 13 1 -0.08 0.21 0.00 -0.23 0.60 0.00 0.20 -0.55 0.00 14 1 0.32 -0.05 0.00 0.56 -0.10 0.00 0.34 -0.05 0.00 15 1 -0.32 -0.39 0.00 -0.05 -0.05 0.00 -0.38 -0.46 0.00 16 1 -0.26 0.71 0.00 0.17 -0.45 0.00 0.13 -0.34 0.00 40 41 42 A A A Frequencies -- 3209.9541 3222.7877 3753.9036 Red. masses -- 1.0963 1.0937 1.0676 Frc consts -- 6.6555 6.6928 8.8642 IR Inten -- 25.9235 5.7335 93.7891 Raman Activ -- 205.1193 109.8983 212.7311 Depolar (P) -- 0.1224 0.1424 0.3052 Depolar (U) -- 0.2181 0.2493 0.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 4 6 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 -0.82 0.00 12 1 -0.16 -0.19 0.00 0.60 0.72 0.00 0.00 0.00 0.00 13 1 -0.09 0.26 0.00 -0.11 0.29 0.00 0.00 0.00 0.00 14 1 -0.65 0.11 0.00 -0.13 0.02 0.00 0.00 0.00 0.00 15 1 -0.38 -0.47 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 16 1 0.08 -0.21 0.00 0.01 -0.02 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 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 121.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 347.741522025.583082373.32459 X 1.00000 0.00113 0.00000 Y -0.00113 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24908 0.04276 0.03649 Rotational constants (GHZ): 5.18989 0.89097 0.76043 Zero-point vibrational energy 332427.8 (Joules/Mol) 79.45216 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.73 221.08 222.26 446.72 540.46 (Kelvin) 595.34 612.14 633.86 758.15 911.52 946.47 1018.36 1115.40 1239.47 1272.72 1335.84 1400.44 1418.18 1442.31 1448.32 1463.73 1520.39 1602.93 1717.08 1741.98 1795.50 1887.43 1948.33 1971.28 2110.05 2155.71 2226.96 2352.57 2392.57 2459.90 4490.08 4575.30 4586.48 4601.36 4618.40 4636.87 5401.02 Zero-point correction= 0.126615 (Hartree/Particle) Thermal correction to Energy= 0.134248 Thermal correction to Enthalpy= 0.135192 Thermal correction to Gibbs Free Energy= 0.094194 Sum of electronic and zero-point Energies= -400.745898 Sum of electronic and thermal Energies= -400.738265 Sum of electronic and thermal Enthalpies= -400.737320 Sum of electronic and thermal Free Energies= -400.778319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.242 29.040 86.289 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.288 Rotational 0.889 2.981 28.904 Vibrational 82.465 23.079 17.097 Vibration 1 0.602 1.957 3.672 Vibration 2 0.619 1.899 2.626 Vibration 3 0.620 1.898 2.616 Vibration 4 0.699 1.654 1.360 Vibration 5 0.746 1.522 1.057 Vibration 6 0.777 1.440 0.913 Vibration 7 0.787 1.415 0.874 Vibration 8 0.800 1.382 0.825 Vibration 9 0.882 1.190 0.594 Q Log10(Q) Ln(Q) Total Bot 0.472032D-43 -43.326029 -99.761868 Total V=0 0.817982D+15 14.912744 34.337861 Vib (Bot) 0.194817D-56 -56.710374 -130.580462 Vib (Bot) 1 0.229815D+01 0.361378 0.832102 Vib (Bot) 2 0.131818D+01 0.119974 0.276250 Vib (Bot) 3 0.131087D+01 0.117561 0.270694 Vib (Bot) 4 0.608858D+00 -0.215484 -0.496171 Vib (Bot) 5 0.482793D+00 -0.316239 -0.728168 Vib (Bot) 6 0.426358D+00 -0.370226 -0.852476 Vib (Bot) 7 0.410978D+00 -0.386182 -0.889216 Vib (Bot) 8 0.392222D+00 -0.406468 -0.935927 Vib (Bot) 9 0.304371D+00 -0.516597 -1.189508 Vib (V=0) 0.337597D+02 1.528398 3.519267 Vib (V=0) 1 0.285191D+01 0.455136 1.047988 Vib (V=0) 2 0.190982D+01 0.280992 0.647009 Vib (V=0) 3 0.190299D+01 0.279437 0.643428 Vib (V=0) 4 0.128785D+01 0.109865 0.252974 Vib (V=0) 5 0.119505D+01 0.077385 0.178185 Vib (V=0) 6 0.115710D+01 0.063371 0.145917 Vib (V=0) 7 0.114723D+01 0.059649 0.137348 Vib (V=0) 8 0.113548D+01 0.055180 0.127058 Vib (V=0) 9 0.108536D+01 0.035572 0.081908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523501D+08 7.718917 17.773464 Rotational 0.462837D+06 5.665428 13.045131 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012077 0.000007278 0.000016710 2 6 0.000035210 0.000019007 -0.000018680 3 6 -0.000010851 -0.000036666 0.000012173 4 6 0.000002328 -0.000000692 0.000000779 5 6 -0.000012288 0.000001316 0.000003534 6 6 -0.000005134 -0.000007371 -0.000010814 7 6 0.000013498 -0.000012956 0.000001081 8 7 -0.000000689 0.000033576 0.000003448 9 8 -0.000012678 0.000000145 -0.000000491 10 1 0.000007243 0.000018386 -0.000001610 11 1 -0.000005044 -0.000012357 0.000000018 12 1 0.000001472 -0.000009805 0.000000875 13 1 0.000002385 -0.000007421 -0.000006144 14 1 -0.000001004 -0.000000376 -0.000007722 15 1 0.000001377 0.000001011 0.000002015 16 1 -0.000003748 0.000006925 0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036666 RMS 0.000012060 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000012( 1) 0.000007( 17) 0.000017( 33) 2 C 0.000035( 2) 0.000019( 18) -0.000019( 34) 3 C -0.000011( 3) -0.000037( 19) 0.000012( 35) 4 C 0.000002( 4) -0.000001( 20) 0.000001( 36) 5 C -0.000012( 5) 0.000001( 21) 0.000004( 37) 6 C -0.000005( 6) -0.000007( 22) -0.000011( 38) 7 C 0.000013( 7) -0.000013( 23) 0.000001( 39) 8 N -0.000001( 8) 0.000034( 24) 0.000003( 40) 9 O -0.000013( 9) 0.000000( 25) 0.000000( 41) 10 H 0.000007( 10) 0.000018( 26) -0.000002( 42) 11 H -0.000005( 11) -0.000012( 27) 0.000000( 43) 12 H 0.000001( 12) -0.000010( 28) 0.000001( 44) 13 H 0.000002( 13) -0.000007( 29) -0.000006( 45) 14 H -0.000001( 14) 0.000000( 30) -0.000008( 46) 15 H 0.000001( 15) 0.000001( 31) 0.000002( 47) 16 H -0.000004( 16) 0.000007( 32) 0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000036666 RMS 0.000012060 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 --- 0.00100 0.00430 0.00457 0.01188 0.01503 Eigenvalues --- 0.01907 0.02941 0.03026 0.03986 0.04128 Eigenvalues --- 0.05327 0.05445 0.05877 0.06920 0.07566 Eigenvalues --- 0.07860 0.08961 0.10278 0.13393 0.13632 Eigenvalues --- 0.16311 0.18514 0.18818 0.21969 0.23354 Eigenvalues --- 0.26947 0.28960 0.38926 0.42622 0.52776 Eigenvalues --- 0.60562 0.68470 0.79695 0.83415 0.95175 Eigenvalues --- 0.99986 1.04527 1.09274 1.12097 1.27253 Eigenvalues --- 1.28114 1.44002 Angle between quadratic step and forces= 73.70 degrees. Linear search not attempted -- first point. TrRot= 0.000011 -0.000008 0.000016 -0.000001 -0.000009 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.35296 -0.00001 0.00000 0.00016 0.00017 -0.35279 Y1 0.16200 0.00001 0.00000 -0.00005 -0.00005 0.16195 Z1 0.08058 0.00002 0.00000 0.00017 0.00018 0.08077 X2 2.27702 0.00004 0.00000 0.00019 0.00020 2.27722 Y2 0.03419 0.00002 0.00000 -0.00002 -0.00004 0.03416 Z2 -0.28547 -0.00002 0.00000 0.00002 0.00006 -0.28541 X3 3.76022 -0.00001 0.00000 0.00004 0.00006 3.76027 Y3 2.18539 -0.00004 0.00000 -0.00003 -0.00004 2.18534 Z3 -0.00655 0.00001 0.00000 0.00007 0.00011 -0.00644 X4 2.65393 0.00000 0.00000 -0.00012 -0.00011 2.65382 Y4 4.49858 0.00000 0.00000 -0.00001 -0.00003 4.49855 Z4 0.64103 0.00000 0.00000 -0.00009 -0.00005 0.64098 X5 0.04742 -0.00001 0.00000 -0.00012 -0.00011 0.04731 Y5 4.64407 0.00000 0.00000 -0.00007 -0.00008 4.64400 Z5 1.00792 0.00000 0.00000 0.00005 0.00006 1.00798 X6 -1.44531 -0.00001 0.00000 -0.00002 -0.00001 -1.44532 Y6 2.48999 -0.00001 0.00000 -0.00015 -0.00015 2.48984 Z6 0.72946 -0.00001 0.00000 0.00013 0.00013 0.72960 X7 -1.99017 0.00001 0.00000 0.00016 0.00017 -1.99000 Y7 -2.05640 -0.00001 0.00000 0.00005 0.00005 -2.05636 Z7 -0.19299 0.00000 0.00000 -0.00004 -0.00004 -0.19303 X8 -1.10021 0.00000 0.00000 0.00005 0.00006 -1.10015 Y8 -4.23072 0.00003 0.00000 -0.00003 -0.00004 -4.23075 Z8 -0.78250 0.00000 0.00000 0.00022 0.00023 -0.78227 X9 -3.03623 -0.00001 0.00000 -0.00017 -0.00017 -3.03640 Y9 -6.03370 0.00000 0.00000 0.00018 0.00018 -6.03352 Z9 -0.92659 0.00000 0.00000 -0.00028 -0.00029 -0.92687 X10 -4.01857 0.00001 0.00000 0.00015 0.00015 -4.01842 Y10 -1.81782 0.00002 0.00000 0.00051 0.00052 -1.81730 Z10 0.12067 0.00000 0.00000 -0.00059 -0.00060 0.12006 X11 -2.12234 -0.00001 0.00000 -0.00028 -0.00027 -2.12261 Y11 -7.55759 -0.00001 0.00000 -0.00009 -0.00009 -7.55769 Z11 -1.37755 0.00000 0.00000 0.00034 0.00034 -1.37722 X12 3.12398 0.00000 0.00000 0.00017 0.00019 3.12417 Y12 -1.76472 -0.00001 0.00000 -0.00007 -0.00008 -1.76480 Z12 -0.78726 0.00000 0.00000 0.00007 0.00011 -0.78715 X13 5.79022 0.00000 0.00000 0.00002 0.00004 5.79027 Y13 2.06461 -0.00001 0.00000 0.00007 0.00005 2.06467 Z13 -0.29379 -0.00001 0.00000 -0.00016 -0.00010 -0.29389 X14 3.82099 0.00000 0.00000 -0.00024 -0.00023 3.82076 Y14 6.17427 0.00000 0.00000 0.00012 0.00010 6.17437 Z14 0.85726 -0.00001 0.00000 -0.00050 -0.00045 0.85681 X15 -0.82657 0.00000 0.00000 -0.00015 -0.00014 -0.82671 Y15 6.43288 0.00000 0.00000 -0.00008 -0.00009 6.43280 Z15 1.51095 0.00000 0.00000 0.00004 0.00005 1.51099 X16 -3.47727 0.00000 0.00000 -0.00002 -0.00001 -3.47728 Y16 2.60605 0.00001 0.00000 -0.00022 -0.00022 2.60584 Z16 1.01601 0.00000 0.00000 0.00028 0.00027 1.01627 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.575452D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H7N1O1|PCUSER|18-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||(E)-Benzaldehyde oxime||0,1|C,- 0.1867773614,0.0857284117,0.0426436019|C,1.2049465098,0.018094265,-0.1 510622214|C,1.9898214259,1.1564562219,-0.0034670862|C,1.4043977179,2.3 805446524,0.3392175127|C,0.0250946723,2.4575383562,0.5333673347|C,-0.7 648257695,1.3176461357,0.3860151757|C,-1.0531524501,-1.088201533,-0.10 21253626|N,-0.5822082243,-2.2387995821,-0.4140805911|O,-1.6067029319,- 3.1928954226,-0.4903295647|H,-2.1265373311,-0.9619466764,0.0638551552| H,-1.1230932556,-3.9993064505,-0.7289695751|H,1.6531411328,-0.93385155 02,-0.4166021954|H,3.0640549578,1.0925452608,-0.1554653357|H,2.0219809 928,3.2672822374,0.4536417414|H,-0.4373998425,3.4041345018,0.799558519 2|H,-1.8400940977,1.379064073,0.5376486171||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-400.8725128|RMSD=6.105e-009|RMSF=1.206e-005|Dipole=0. 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00049,-0.00000724,-0.00001839,0.00000161,0.00000504,0.00001236,-0.0000 0002,-0.00000147,0.00000981,-0.00000088,-0.00000239,0.00000742,0.00000 614,0.00000100,0.00000038,0.00000772,-0.00000138,-0.00000101,-0.000002 02,0.00000375,-0.00000692,-0.00000483|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 1 hours 10 minutes 9.0 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 20:18:08 2010.