Entering Gaussian System, Link 0=g03 Input=c00011.gjf Output=c00011.log Initial command: l1.exe .\gxx.inp c00011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4520. 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; ---------------------- (Z)-Benzaldehyde oxime ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19194 -0.34267 -0.12413 C 1.43187 -0.17491 -0.77197 C 1.97382 1.08995 -0.97762 C 1.28385 2.22145 -0.53749 C 0.05382 2.07259 0.10648 C -0.49383 0.80806 0.31517 C -0.27841 -1.72512 0.03562 N -1.32769 -2.25274 0.55855 O -2.22638 -1.31884 1.09658 H 0.38564 -2.49019 -0.36719 H -2.93202 -1.89202 1.434 H 1.97252 -1.05356 -1.11627 H 2.93187 1.1933 -1.47985 H 1.70204 3.21204 -0.69522 H -0.48712 2.94998 0.45112 H -1.44634 0.70423 0.81467 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 0.191938 -0.342668 -0.124129 2 6 0 1.431867 -0.174909 -0.771973 3 6 0 1.973819 1.089948 -0.977623 4 6 0 1.283847 2.221449 -0.537488 5 6 0 0.053816 2.072588 0.106475 6 6 0 -0.493833 0.808060 0.315166 7 6 0 -0.278410 -1.725116 0.035621 8 7 0 -1.327693 -2.252742 0.558547 9 8 0 -2.226376 -1.318837 1.096578 10 1 0 0.385643 -2.490186 -0.367187 11 1 0 -2.932024 -1.892025 1.433997 12 1 0 1.972520 -1.053562 -1.116272 13 1 0 2.931871 1.193303 -1.479854 14 1 0 1.702042 3.212035 -0.695223 15 1 0 -0.487121 2.949979 0.451122 16 1 0 -1.446335 0.704226 0.814666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408996 0.000000 3 C 2.440479 1.391355 0.000000 4 C 2.817415 2.412349 1.396450 0.000000 5 C 2.430168 2.778838 2.413972 1.396362 0.000000 6 C 1.409765 2.420005 2.800013 2.425868 1.393737 7 C 1.468983 2.445485 3.744835 4.283046 3.812867 8 N 2.534503 3.701735 4.943012 5.295264 4.563048 9 O 2.879457 4.264129 5.267465 5.246472 4.204919 10 H 2.169893 2.572731 3.963874 4.799509 4.599280 11 H 3.819346 5.182503 6.226987 6.211360 5.137675 12 H 2.158747 1.087601 2.147990 3.396315 3.866438 13 H 3.421173 2.150142 1.086638 2.158963 3.401880 14 H 3.904161 3.398570 2.157977 1.086751 2.158173 15 H 3.410800 3.865670 3.399596 2.155095 1.086835 16 H 2.158996 3.402110 3.880533 3.403555 2.150442 6 7 8 9 10 6 C 0.000000 7 C 2.557642 0.000000 8 N 3.181676 1.285626 0.000000 9 O 2.852367 2.255053 1.403313 0.000000 10 H 3.481022 1.090208 1.961857 3.215169 0.000000 11 H 3.806181 3.004161 1.862903 0.969709 3.822169 12 H 3.405517 2.616205 3.890302 4.753714 2.267862 13 H 3.886638 4.595622 5.845869 6.289385 4.614044 14 H 3.409084 5.369524 6.372991 6.258740 5.861386 15 H 2.146240 4.698161 5.271281 4.654504 5.570166 16 H 1.080529 2.805827 2.970410 2.186486 3.867453 11 12 13 14 15 11 H 0.000000 12 H 5.591193 0.000000 13 H 7.238442 2.470010 0.000000 14 H 7.215232 4.294852 2.490664 0.000000 15 H 5.512585 4.953271 4.301638 2.484999 0.000000 16 H 3.054728 4.301966 4.967163 4.298971 2.468939 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 -0.093857 -0.401074 0.000132 2 6 0 0.987278 -1.304630 0.000037 3 6 0 2.304015 -0.855106 -0.000092 4 6 0 2.570216 0.515737 -0.000166 5 6 0 1.510108 1.424580 0.000058 6 6 0 0.189185 0.979985 0.000180 7 6 0 -1.438277 -0.993058 0.000080 8 7 0 -2.626357 -0.501834 -0.000005 9 8 0 -2.662090 0.901024 -0.000170 10 1 0 -1.464900 -2.082941 -0.000117 11 1 0 -3.615770 1.076605 -0.000253 12 1 0 0.784320 -2.373127 0.000153 13 1 0 3.120750 -1.571853 -0.000124 14 1 0 3.596587 0.872934 -0.000261 15 1 0 1.711872 2.492523 0.000188 16 1 0 -0.623653 1.691910 0.000431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1369982 1.1000924 0.8690093 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.177364197095 -0.757919401197 0.000250202519 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 -0.177364197095 -0.757919401197 0.000250202519 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 -0.177364197095 -0.757919401197 0.000250202519 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.177364197095 -0.757919401197 0.000250202519 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.865685807154 -2.465394182635 0.000069074255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.865685807154 -2.465394182635 0.000069074255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.865685807154 -2.465394182635 0.000069074255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.865685807154 -2.465394182635 0.000069074255 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.353958186772 -1.615916998844 -0.000173359291 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 4.353958186772 -1.615916998844 -0.000173359291 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 4.353958186772 -1.615916998844 -0.000173359291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.353958186772 -1.615916998844 -0.000173359291 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.857004523636 0.974601275249 -0.000314125716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 4.857004523636 0.974601275249 -0.000314125716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 4.857004523636 0.974601275249 -0.000314125716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.857004523636 0.974601275249 -0.000314125716 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.853689980595 2.692066498172 0.000110387627 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 2.853689980595 2.692066498172 0.000110387627 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 2.853689980595 2.692066498172 0.000110387627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.853689980595 2.692066498172 0.000110387627 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.357507394076 1.851903715440 0.000340182817 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.357507394076 1.851903715440 0.000340182817 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.357507394076 1.851903715440 0.000340182817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.357507394076 1.851903715440 0.000340182817 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -2.717950345558 -1.876608462149 0.000151085886 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 -2.717950345558 -1.876608462149 0.000151085886 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 -2.717950345558 -1.876608462149 0.000151085886 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -2.717950345558 -1.876608462149 0.000151085886 0.8000000000D+00 0.1000000000D+01 Atom N8 Shell 29 S 6 bf 106 - 106 -4.963095200937 -0.948328990890 -0.000009117511 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 -4.963095200937 -0.948328990890 -0.000009117511 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 -4.963095200937 -0.948328990890 -0.000009117511 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 32 D 1 bf 115 - 120 -4.963095200937 -0.948328990890 -0.000009117511 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 -5.030620159534 1.702687837408 -0.000321204209 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 -5.030620159534 1.702687837408 -0.000321204209 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 -5.030620159534 1.702687837408 -0.000321204209 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 -5.030620159534 1.702687837408 -0.000321204209 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 -2.768259133595 -3.936188437051 -0.000221270493 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 -2.768259133595 -3.936188437051 -0.000221270493 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 -6.832815172204 2.034489180344 -0.000478664878 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 -6.832815172204 2.034489180344 -0.000478664878 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 1.482149861697 -4.484559708690 0.000288290752 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 1.482149861697 -4.484559708690 0.000288290752 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 5.897363757119 -2.970372316769 -0.000233948893 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 5.897363757119 -2.970372316769 -0.000233948893 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 6.796564754238 1.649606136761 -0.000492299063 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 6.796564754238 1.649606136761 -0.000492299063 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 3.234969571605 4.710185009704 0.000356043957 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 3.234969571605 4.710185009704 0.000356043957 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.178534053505 3.197245708449 0.000814616282 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 -1.178534053505 3.197245708449 0.000814616282 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 398.7452618997 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) = -400.869604069 A.U. after 14 cycles Convg = 0.9297D-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 0.10110484D+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. 35 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.80D-15 Conv= 1.00D-12. Inverted reduced A of dimension 281 with in-core refinement. Isotropic polarizability for W= 0.000000 81.87 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 -- -19.19004 -14.38225 -10.22231 -10.20484 -10.19672 Alpha occ. eigenvalues -- -10.19573 -10.19395 -10.19210 -10.19012 -1.07855 Alpha occ. eigenvalues -- -0.87086 -0.84533 -0.75578 -0.74693 -0.63762 Alpha occ. eigenvalues -- -0.60752 -0.57638 -0.53533 -0.48385 -0.47598 Alpha occ. eigenvalues -- -0.46017 -0.43121 -0.41731 -0.40977 -0.40546 Alpha occ. eigenvalues -- -0.36707 -0.36291 -0.34368 -0.28953 -0.27024 Alpha occ. eigenvalues -- -0.25324 -0.23027 Alpha virt. eigenvalues -- -0.04084 -0.00186 0.05812 0.06616 0.09837 Alpha virt. eigenvalues -- 0.12332 0.14450 0.16570 0.17088 0.17420 Alpha virt. eigenvalues -- 0.19172 0.20618 0.26597 0.29335 0.30613 Alpha virt. eigenvalues -- 0.32918 0.35655 0.39771 0.51398 0.52521 Alpha virt. eigenvalues -- 0.53839 0.54214 0.55555 0.55716 0.56796 Alpha virt. eigenvalues -- 0.59321 0.59481 0.61279 0.61335 0.63361 Alpha virt. eigenvalues -- 0.64045 0.65430 0.65630 0.70210 0.72221 Alpha virt. eigenvalues -- 0.76962 0.77768 0.79602 0.82746 0.83395 Alpha virt. eigenvalues -- 0.84602 0.84638 0.86762 0.88447 0.90913 Alpha virt. eigenvalues -- 0.93467 0.93868 0.94631 0.97233 1.01949 Alpha virt. eigenvalues -- 1.04498 1.08918 1.09226 1.12899 1.17486 Alpha virt. eigenvalues -- 1.24421 1.24979 1.28819 1.30131 1.35631 Alpha virt. eigenvalues -- 1.39804 1.42594 1.44476 1.45203 1.48592 Alpha virt. eigenvalues -- 1.48839 1.49092 1.50972 1.52671 1.62871 Alpha virt. eigenvalues -- 1.68040 1.75144 1.77264 1.81597 1.81980 Alpha virt. eigenvalues -- 1.90131 1.90340 1.91079 1.97765 2.01343 Alpha virt. eigenvalues -- 2.02965 2.04832 2.07534 2.13954 2.15561 Alpha virt. eigenvalues -- 2.15775 2.18497 2.26640 2.30779 2.31303 Alpha virt. eigenvalues -- 2.32210 2.35747 2.36546 2.45751 2.56581 Alpha virt. eigenvalues -- 2.58217 2.58882 2.60993 2.66641 2.72284 Alpha virt. eigenvalues -- 2.73310 2.75660 2.76157 2.80447 2.91452 Alpha virt. eigenvalues -- 3.03678 3.20005 3.41667 3.68835 3.96570 Alpha virt. eigenvalues -- 4.07510 4.09565 4.11589 4.20644 4.32733 Alpha virt. eigenvalues -- 4.42193 4.71452 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19004 -14.38225 -10.22231 -10.20484 -10.19672 1 1 C 1S -0.00002 0.00001 0.00890 0.99220 -0.03060 2 2S -0.00016 0.00007 0.00011 0.04972 -0.00212 3 2PX -0.00004 0.00002 0.00031 -0.00010 -0.00033 4 2PY 0.00001 -0.00003 0.00017 -0.00008 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00216 -0.00109 0.00552 -0.01989 0.00875 7 3PX 0.00039 0.00069 -0.00178 -0.00107 0.00526 8 3PY 0.00193 0.00058 -0.00089 -0.00098 0.00020 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 -0.00007 -0.00054 -0.00914 -0.00004 11 4YY 0.00009 0.00005 -0.00044 -0.00902 -0.00009 12 4ZZ -0.00002 0.00001 -0.00028 -0.00938 0.00009 13 4XY -0.00001 0.00004 -0.00017 0.00003 0.00010 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 0.00000 0.00004 0.03030 0.98622 17 2S 0.00005 0.00000 -0.00007 0.00102 0.04945 18 2PX 0.00001 -0.00002 0.00012 0.00025 -0.00001 19 2PY 0.00000 0.00001 0.00005 -0.00025 0.00021 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00015 0.00024 -0.00169 0.00635 -0.01899 22 3PX -0.00043 0.00002 -0.00129 -0.00114 -0.00056 23 3PY -0.00036 0.00003 -0.00101 0.00276 -0.00482 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00000 0.00002 -0.00068 -0.00909 26 4YY -0.00001 0.00000 0.00006 -0.00060 -0.00927 27 4ZZ 0.00003 0.00000 -0.00004 -0.00046 -0.00947 28 4XY 0.00002 -0.00001 -0.00005 0.00013 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 -0.00005 0.00079 0.10617 32 2S 0.00001 0.00003 -0.00018 0.00012 0.00464 33 2PX -0.00001 -0.00001 -0.00001 0.00001 0.00032 34 2PY -0.00002 0.00001 -0.00002 0.00001 0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00020 0.00232 -0.00284 0.00727 37 3PX -0.00026 0.00015 -0.00138 0.00127 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0.00000 -0.00001 0.00004 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 0.00002 0.00000 -0.00003 0.00038 0.00075 62 2S 0.00011 0.00001 -0.00012 0.00011 -0.00022 63 2PX 0.00001 -0.00001 0.00000 0.00003 -0.00001 64 2PY 0.00002 0.00000 0.00001 -0.00001 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00141 0.00008 0.00144 -0.00300 0.00396 67 3PX 0.00145 -0.00006 -0.00021 0.00003 -0.00036 68 3PY -0.00036 0.00001 -0.00089 0.00210 -0.00234 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00006 0.00000 0.00001 0.00006 -0.00001 71 4YY 0.00003 0.00000 0.00000 0.00004 -0.00002 72 4ZZ 0.00005 0.00000 -0.00005 0.00004 -0.00010 73 4XY -0.00002 0.00000 0.00001 0.00003 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00004 0.01656 -0.00118 77 2S -0.00001 0.00002 -0.00004 0.00028 0.00004 78 2PX -0.00008 0.00001 0.00005 0.00001 0.00000 79 2PY -0.00010 0.00002 -0.00001 0.00035 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00012 -0.00030 -0.00092 0.00722 -0.00429 82 3PX 0.00109 -0.00020 -0.00052 0.00077 -0.00202 83 3PY 0.00272 0.00014 0.00026 -0.00344 0.00183 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00012 0.00000 -0.00001 -0.00039 0.00006 86 4YY -0.00013 -0.00003 0.00011 -0.00061 0.00010 87 4ZZ 0.00002 0.00001 -0.00003 -0.00034 0.00004 88 4XY 0.00001 0.00001 -0.00003 -0.00004 0.00001 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 0.00002 0.00004 0.99268 -0.00922 0.00022 92 2S 0.00017 0.00032 0.04931 -0.00075 -0.00015 93 2PX -0.00001 -0.00006 -0.00034 -0.00029 0.00002 94 2PY 0.00006 -0.00003 0.00024 -0.00018 0.00005 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00036 -0.00001 -0.01079 0.00505 0.00142 97 3PX 0.00048 0.00166 -0.00336 0.00128 0.00070 98 3PY -0.00069 0.00033 -0.00024 0.00171 0.00032 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00007 -0.00039 -0.00882 -0.00050 0.00012 101 4YY -0.00010 -0.00012 -0.00949 -0.00016 0.00005 102 4ZZ 0.00004 -0.00004 -0.00978 -0.00009 -0.00004 103 4XY 0.00004 0.00027 -0.00027 -0.00015 0.00001 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 0.00002 0.99282 -0.00025 0.00005 -0.00001 107 2S 0.00021 0.03431 -0.00004 0.00017 -0.00004 108 2PX 0.00006 0.00142 -0.00029 0.00003 -0.00003 109 2PY 0.00034 0.00108 0.00004 -0.00002 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00095 0.00407 -0.00049 -0.00172 0.00014 112 3PX -0.00018 -0.00003 -0.00093 -0.00065 0.00005 113 3PY -0.00055 -0.00108 0.00104 -0.00050 -0.00014 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00008 -0.00774 -0.00042 0.00012 -0.00003 116 4YY 0.00031 -0.00795 -0.00023 0.00012 -0.00004 117 4ZZ 0.00005 -0.00808 0.00008 0.00009 -0.00003 118 4XY -0.00004 -0.00017 0.00022 -0.00007 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 0.99279 -0.00004 0.00000 -0.00001 -0.00001 122 2S 0.02599 0.00014 -0.00005 -0.00007 -0.00006 123 2PX -0.00096 0.00003 -0.00004 0.00001 -0.00002 124 2PY -0.00068 -0.00023 -0.00003 0.00001 0.00001 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.01123 0.00033 -0.00016 0.00054 0.00026 127 3PX 0.00071 -0.00014 0.00045 -0.00009 0.00009 128 3PY -0.00013 0.00004 0.00005 -0.00029 -0.00008 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00803 0.00006 -0.00003 -0.00005 -0.00004 131 4YY -0.00807 -0.00018 0.00009 -0.00001 -0.00002 132 4ZZ -0.00802 0.00001 -0.00001 -0.00005 -0.00006 133 4XY 0.00000 0.00002 -0.00013 -0.00002 0.00000 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 -0.00005 0.00001 -0.00030 -0.00003 -0.00003 137 2S -0.00039 0.00007 0.00187 0.00013 -0.00002 138 11 H 1S 0.00058 -0.00010 0.00013 -0.00004 0.00001 139 2S -0.00105 -0.00017 -0.00012 -0.00003 0.00002 140 12 H 1S -0.00002 0.00001 -0.00012 -0.00003 -0.00046 141 2S -0.00014 -0.00005 -0.00031 0.00036 0.00087 142 13 H 1S 0.00001 -0.00001 0.00001 -0.00007 0.00000 143 2S 0.00001 -0.00006 0.00035 -0.00039 0.00099 144 14 H 1S 0.00004 0.00000 -0.00004 0.00004 -0.00008 145 2S 0.00009 0.00000 -0.00018 0.00045 -0.00038 146 15 H 1S 0.00006 0.00000 0.00002 -0.00008 0.00006 147 2S 0.00016 -0.00001 0.00027 -0.00045 0.00059 148 16 H 1S 0.00012 0.00000 -0.00004 -0.00004 -0.00007 149 2S -0.00153 -0.00010 -0.00020 0.00049 -0.00066 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19573 -10.19395 -10.19210 -10.19012 -1.07855 1 1 C 1S 0.00143 0.00241 -0.00275 -0.01680 -0.00714 2 2S -0.00011 0.00036 -0.00007 -0.00140 0.01272 3 2PX -0.00006 0.00004 -0.00003 -0.00015 -0.00950 4 2PY -0.00004 -0.00004 -0.00005 -0.00038 -0.00046 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00236 -0.00586 -0.00341 0.00910 0.00146 7 3PX 0.00227 -0.00342 -0.00166 0.00472 -0.01307 8 3PY 0.00100 0.00006 -0.00095 0.00401 0.00839 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00006 0.00003 -0.00011 0.00264 11 4YY 0.00004 0.00006 0.00002 -0.00034 -0.00018 12 4ZZ -0.00008 0.00006 0.00005 -0.00004 -0.00091 13 4XY -0.00003 -0.00003 0.00001 -0.00003 0.00038 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 -0.04362 -0.10116 0.00018 0.00062 -0.00112 17 2S -0.00218 -0.00578 -0.00022 0.00015 0.00210 18 2PX -0.00008 -0.00034 0.00000 0.00001 -0.00224 19 2PY -0.00005 -0.00018 -0.00004 -0.00002 0.00067 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00201 0.01234 0.00331 -0.00466 0.01745 22 3PX -0.00013 0.00230 0.00066 -0.00079 0.00794 23 3PY -0.00172 0.00488 0.00201 -0.00294 0.00866 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00041 0.00050 0.00000 0.00007 0.00038 26 4YY 0.00042 0.00072 -0.00002 0.00006 -0.00001 27 4ZZ 0.00042 0.00075 -0.00009 0.00004 -0.00004 28 4XY 0.00004 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0.55934 21 3S 0.53109 22 3PX 0.20330 23 3PY 0.23672 24 3PZ 0.43183 25 4XX 0.00176 26 4YY 0.01324 27 4ZZ -0.02449 28 4XY 0.01128 29 4XZ 0.00632 30 4YZ 0.00190 31 3 C 1S 1.99189 32 2S 0.71051 33 2PX 0.75619 34 2PY 0.75775 35 2PZ 0.56568 36 3S 0.51486 37 3PX 0.21060 38 3PY 0.18793 39 3PZ 0.42727 40 4XX 0.00661 41 4YY 0.00463 42 4ZZ -0.02440 43 4XY 0.01465 44 4XZ 0.00374 45 4YZ 0.00429 46 4 C 1S 1.99189 47 2S 0.71292 48 2PX 0.75449 49 2PY 0.76235 50 2PZ 0.55540 51 3S 0.51529 52 3PX 0.22162 53 3PY 0.17921 54 3PZ 0.42029 55 4XX 0.01244 56 4YY 0.00110 57 4ZZ -0.02431 58 4XY 0.01221 59 4XZ 0.00243 60 4YZ 0.00570 61 5 C 1S 1.99189 62 2S 0.71089 63 2PX 0.76330 64 2PY 0.75176 65 2PZ 0.56215 66 3S 0.51867 67 3PX 0.16746 68 3PY 0.22680 69 3PZ 0.42827 70 4XX 0.00088 71 4YY 0.01373 72 4ZZ -0.02439 73 4XY 0.01125 74 4XZ 0.00582 75 4YZ 0.00210 76 6 C 1S 1.99192 77 2S 0.71277 78 2PX 0.77286 79 2PY 0.75370 80 2PZ 0.54779 81 3S 0.53322 82 3PX 0.18527 83 3PY 0.25100 84 3PZ 0.41421 85 4XX 0.00717 86 4YY 0.00508 87 4ZZ -0.02437 88 4XY 0.01418 89 4XZ 0.00387 90 4YZ 0.00413 91 7 C 1S 1.99171 92 2S 0.71902 93 2PX 0.74258 94 2PY 0.74810 95 2PZ 0.57343 96 3S 0.44235 97 3PX 0.14208 98 3PY 0.22142 99 3PZ 0.39680 100 4XX 0.00995 101 4YY 0.01287 102 4ZZ -0.02601 103 4XY 0.01274 104 4XZ 0.01164 105 4YZ 0.00151 106 8 N 1S 1.99248 107 2S 0.84625 108 2PX 0.96100 109 2PY 0.63351 110 2PZ 0.69839 111 3S 0.93079 112 3PX 0.47375 113 3PY 0.17720 114 3PZ 0.45908 115 4XX -0.00709 116 4YY 0.00861 117 4ZZ -0.01835 118 4XY 0.01011 119 4XZ 0.00950 120 4YZ 0.00992 121 9 O 1S 1.99250 122 2S 0.92042 123 2PX 0.93681 124 2PY 0.80855 125 2PZ 1.13982 126 3S 0.95459 127 3PX 0.52698 128 3PY 0.43544 129 3PZ 0.74443 130 4XX 0.02636 131 4YY 0.01744 132 4ZZ -0.01244 133 4XY 0.00663 134 4XZ 0.00139 135 4YZ 0.00514 136 10 H 1S 0.53308 137 2S 0.31542 138 11 H 1S 0.47571 139 2S 0.10316 140 12 H 1S 0.53375 141 2S 0.33245 142 13 H 1S 0.53301 143 2S 0.33317 144 14 H 1S 0.53316 145 2S 0.33310 146 15 H 1S 0.53319 147 2S 0.33313 148 16 H 1S 0.52729 149 2S 0.29955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718460 0.494187 -0.014981 -0.034524 -0.017974 0.544706 2 C 0.494187 5.026892 0.514802 -0.033764 -0.046487 -0.067359 3 C -0.014981 0.514802 4.873627 0.544682 -0.026237 -0.041031 4 C -0.034524 -0.033764 0.544682 4.853613 0.542564 -0.032459 5 C -0.017974 -0.046487 -0.026237 0.542564 4.893688 0.502252 6 C 0.544706 -0.067359 -0.041031 -0.032459 0.502252 5.024416 7 C 0.312483 -0.024004 0.004950 0.000401 0.006013 -0.064184 8 N -0.021083 0.005106 -0.000181 0.000004 -0.000120 -0.014743 9 O -0.010983 0.000102 -0.000002 0.000002 0.000411 -0.006628 10 H -0.059045 -0.005459 0.000401 -0.000015 -0.000123 0.004427 11 H 0.000231 0.000003 0.000000 0.000000 -0.000011 0.000390 12 H -0.046082 0.354192 -0.044499 0.004741 0.000360 0.005732 13 H 0.003432 -0.039325 0.358838 -0.042605 0.004651 0.000640 14 H 0.000516 0.004891 -0.043073 0.359510 -0.042886 0.004632 15 H 0.003596 0.000842 0.004621 -0.043674 0.358687 -0.038687 16 H -0.030206 0.005457 0.000276 0.004563 -0.044216 0.350688 7 8 9 10 11 12 1 C 0.312483 -0.021083 -0.010983 -0.059045 0.000231 -0.046082 2 C -0.024004 0.005106 0.000102 -0.005459 0.000003 0.354192 3 C 0.004950 -0.000181 -0.000002 0.000401 0.000000 -0.044499 4 C 0.000401 0.000004 0.000002 -0.000015 0.000000 0.004741 5 C 0.006013 -0.000120 0.000411 -0.000123 -0.000011 0.000360 6 C -0.064184 -0.014743 -0.006628 0.004427 0.000390 0.005732 7 C 4.945616 0.527444 -0.069803 0.377667 0.004448 -0.008893 8 N 0.527444 6.656611 0.121604 -0.059091 -0.029784 0.000245 9 O -0.069803 0.121604 8.208921 0.004683 0.235866 0.000004 10 H 0.377667 -0.059091 0.004683 0.577819 -0.000419 0.007821 11 H 0.004448 -0.029784 0.235866 -0.000419 0.368592 0.000000 12 H -0.008893 0.000245 0.000004 0.007821 0.000000 0.598544 13 H -0.000134 0.000001 0.000000 -0.000009 0.000000 -0.005634 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000179 15 H -0.000149 0.000002 -0.000011 0.000002 0.000000 0.000017 16 H -0.011663 -0.000876 0.019900 -0.000149 -0.000439 -0.000167 13 14 15 16 1 C 0.003432 0.000516 0.003596 -0.030206 2 C -0.039325 0.004891 0.000842 0.005457 3 C 0.358838 -0.043073 0.004621 0.000276 4 C -0.042605 0.359510 -0.043674 0.004563 5 C 0.004651 -0.042886 0.358687 -0.044216 6 C 0.000640 0.004632 -0.038687 0.350688 7 C -0.000134 0.000003 -0.000149 -0.011663 8 N 0.000001 0.000000 0.000002 -0.000876 9 O 0.000000 0.000000 -0.000011 0.019900 10 H -0.000009 0.000000 0.000002 -0.000149 11 H 0.000000 0.000000 0.000000 -0.000439 12 H -0.005634 -0.000179 0.000017 -0.000167 13 H 0.591936 -0.005443 -0.000182 0.000013 14 H -0.005443 0.593992 -0.005557 -0.000148 15 H -0.000182 -0.005557 0.592360 -0.005544 16 H 0.000013 -0.000148 -0.005544 0.539354 Mulliken atomic charges: 1 1 C 0.157264 2 C -0.190077 3 C -0.132193 4 C -0.123040 5 C -0.130572 6 C -0.172791 7 C -0.000194 8 N -0.185138 9 O -0.504066 10 H 0.151491 11 H 0.421123 12 H 0.133799 13 H 0.133820 14 H 0.133742 15 H 0.133678 16 H 0.173155 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157264 2 C -0.056278 3 C 0.001627 4 C 0.010702 5 C 0.003105 6 C 0.000364 7 C 0.151296 8 N -0.185138 9 O -0.082943 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 -0.040477 2 C -0.014396 3 C -0.023923 4 C -0.002196 5 C -0.038364 6 C -0.039595 7 C 0.232786 8 N -0.050504 9 O -0.472956 10 H 0.003540 11 H 0.299768 12 H 0.022990 13 H 0.015334 14 H 0.017926 15 H 0.014643 16 H 0.075424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040477 2 C 0.008593 3 C -0.008590 4 C 0.015730 5 C -0.023720 6 C 0.035830 7 C 0.236326 8 N -0.050504 9 O -0.173188 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): = 1262.2492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6988 Y= 0.3007 Z= 0.0000 Tot= 0.7607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2745 YY= -45.9267 ZZ= -55.0963 XY= -3.8754 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1580 YY= 2.5058 ZZ= -6.6638 XY= -3.8754 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4539 YYY= 2.4788 ZZZ= -0.0010 XYY= -3.8262 XXY= 22.6407 XXZ= -0.0057 XZZ= -8.6072 YZZ= 1.4060 YYZ= 0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -993.1561 YYYY= -355.2930 ZZZZ= -53.7691 XXXY= -101.2603 XXXZ= 0.0131 YYYX= -11.4699 YYYZ= 0.0023 ZZZX= 0.0034 ZZZY= -0.0005 XXYY= -237.3878 XXZZ= -221.2541 YYZZ= -79.7937 XXYZ= -0.0048 YYXZ= 0.0037 ZZXY= -4.6299 N-N= 3.987452618997D+02 E-N=-1.730109333632D+03 KE= 3.971047582190D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19004 29.02908 2 (A)--O -14.38225 21.96496 3 (A)--O -10.22231 15.87902 4 (A)--O -10.20484 15.88097 5 (A)--O -10.19672 15.87942 6 (A)--O -10.19573 15.87815 7 (A)--O -10.19395 15.88309 8 (A)--O -10.19210 15.87967 9 (A)--O -10.19012 15.88215 10 (A)--O -1.07855 2.46392 11 (A)--O -0.87086 1.84106 12 (A)--O -0.84533 1.80615 13 (A)--O -0.75578 1.67236 14 (A)--O -0.74693 1.60857 15 (A)--O -0.63762 1.62211 16 (A)--O -0.60752 1.45039 17 (A)--O -0.57638 1.66470 18 (A)--O -0.53533 1.28309 19 (A)--O -0.48385 1.45645 20 (A)--O -0.47598 1.78725 21 (A)--O -0.46017 1.43735 22 (A)--O -0.43121 1.46701 23 (A)--O -0.41731 1.40326 24 (A)--O -0.40977 1.56112 25 (A)--O -0.40546 1.47766 26 (A)--O -0.36707 1.11852 27 (A)--O -0.36291 1.47864 28 (A)--O -0.34368 1.40667 29 (A)--O -0.28953 1.51193 30 (A)--O -0.27024 2.15007 31 (A)--O -0.25324 1.12343 32 (A)--O -0.23027 1.60416 33 (A)--V -0.04084 1.59155 34 (A)--V -0.00186 1.35628 35 (A)--V 0.05812 1.68952 36 (A)--V 0.06616 1.44486 37 (A)--V 0.09837 1.01169 38 (A)--V 0.12332 1.07712 39 (A)--V 0.14450 1.77536 40 (A)--V 0.16570 1.13836 41 (A)--V 0.17088 1.71936 42 (A)--V 0.17420 1.83069 43 (A)--V 0.19172 1.25767 44 (A)--V 0.20618 1.39725 45 (A)--V 0.26597 2.03189 46 (A)--V 0.29335 1.63144 47 (A)--V 0.30613 1.62652 48 (A)--V 0.32918 1.64521 49 (A)--V 0.35655 1.77479 50 (A)--V 0.39771 2.01723 51 (A)--V 0.51398 2.00961 52 (A)--V 0.52521 2.16981 53 (A)--V 0.53839 2.06909 54 (A)--V 0.54214 2.35434 55 (A)--V 0.55555 2.05356 56 (A)--V 0.55716 1.99209 57 (A)--V 0.56796 1.93002 58 (A)--V 0.59321 2.14974 59 (A)--V 0.59481 2.04533 60 (A)--V 0.61279 2.03709 61 (A)--V 0.61335 2.18816 62 (A)--V 0.63361 2.07594 63 (A)--V 0.64045 2.13440 64 (A)--V 0.65430 2.51361 65 (A)--V 0.65630 2.23658 66 (A)--V 0.70210 2.23700 67 (A)--V 0.72221 2.46929 68 (A)--V 0.76962 2.23183 69 (A)--V 0.77768 2.96049 70 (A)--V 0.79602 2.73128 71 (A)--V 0.82746 2.77720 72 (A)--V 0.83395 2.77041 73 (A)--V 0.84602 2.61394 74 (A)--V 0.84638 2.48257 75 (A)--V 0.86762 2.75247 76 (A)--V 0.88447 2.68246 77 (A)--V 0.90913 2.59166 78 (A)--V 0.93467 2.60181 79 (A)--V 0.93868 3.33175 80 (A)--V 0.94631 2.59689 81 (A)--V 0.97233 2.70588 82 (A)--V 1.01949 2.23010 83 (A)--V 1.04498 2.47604 84 (A)--V 1.08918 2.77472 85 (A)--V 1.09226 2.13699 86 (A)--V 1.12899 2.37767 87 (A)--V 1.17486 2.39713 88 (A)--V 1.24421 2.68534 89 (A)--V 1.24979 2.39256 90 (A)--V 1.28819 2.75339 91 (A)--V 1.30131 2.44027 92 (A)--V 1.35631 2.58365 93 (A)--V 1.39804 2.61712 94 (A)--V 1.42594 2.58298 95 (A)--V 1.44476 2.62433 96 (A)--V 1.45203 2.61797 97 (A)--V 1.48592 2.75888 98 (A)--V 1.48839 2.66369 99 (A)--V 1.49092 2.65741 100 (A)--V 1.50972 2.68475 101 (A)--V 1.52671 2.70466 102 (A)--V 1.62871 2.89327 103 (A)--V 1.68040 2.90291 104 (A)--V 1.75144 2.83796 105 (A)--V 1.77264 3.04890 106 (A)--V 1.81597 3.16689 107 (A)--V 1.81980 3.26927 108 (A)--V 1.90131 3.36120 109 (A)--V 1.90340 3.07004 110 (A)--V 1.91079 3.10016 111 (A)--V 1.97765 3.48952 112 (A)--V 2.01343 3.58370 113 (A)--V 2.02965 3.47947 114 (A)--V 2.04832 3.59674 115 (A)--V 2.07534 3.75526 116 (A)--V 2.13954 3.33080 117 (A)--V 2.15561 3.62492 118 (A)--V 2.15775 3.57818 119 (A)--V 2.18497 3.40041 120 (A)--V 2.26640 3.50470 121 (A)--V 2.30779 3.55757 122 (A)--V 2.31303 3.84594 123 (A)--V 2.32210 3.56076 124 (A)--V 2.35747 3.78218 125 (A)--V 2.36546 3.55555 126 (A)--V 2.45751 3.97498 127 (A)--V 2.56581 4.08281 128 (A)--V 2.58217 3.85632 129 (A)--V 2.58882 4.05063 130 (A)--V 2.60993 4.23706 131 (A)--V 2.66641 3.95203 132 (A)--V 2.72284 4.35363 133 (A)--V 2.73310 4.48517 134 (A)--V 2.75660 4.53986 135 (A)--V 2.76157 4.52682 136 (A)--V 2.80447 4.40519 137 (A)--V 2.91452 4.83324 138 (A)--V 3.03678 4.78083 139 (A)--V 3.20005 5.23334 140 (A)--V 3.41667 5.26271 141 (A)--V 3.68835 10.10147 142 (A)--V 3.96570 10.23942 143 (A)--V 4.07510 10.19039 144 (A)--V 4.09565 10.19474 145 (A)--V 4.11589 10.19000 146 (A)--V 4.20644 10.09632 147 (A)--V 4.32733 10.13594 148 (A)--V 4.42193 10.10401 149 (A)--V 4.71452 10.39734 Total kinetic energy from orbitals= 3.971047582190D+02 Exact polarizability: 127.749 -2.618 89.256 -0.003 0.001 28.615 Approx polarizability: 208.729 -8.320 154.284 -0.007 0.000 43.517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006327 0.000032061 -0.000005514 2 6 0.000002034 -0.000013520 0.000004372 3 6 -0.000000662 -0.000007675 -0.000004350 4 6 0.000000589 -0.000000214 0.000011414 5 6 0.000005609 0.000008156 -0.000003024 6 6 0.000007784 -0.000040690 0.000004021 7 6 0.000001227 0.000002570 -0.000008081 8 7 -0.000036614 0.000014082 0.000005736 9 8 0.000026544 0.000017492 -0.000001396 10 1 0.000002115 -0.000005337 0.000014965 11 1 0.000006779 -0.000000392 -0.000002490 12 1 -0.000004251 -0.000002537 -0.000003215 13 1 0.000001116 -0.000004466 -0.000003067 14 1 0.000007313 -0.000002949 -0.000005349 15 1 0.000001083 0.000000027 -0.000005157 16 1 -0.000014339 0.000003394 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040690 RMS 0.000011834 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) 0.000032( 17) -0.000006( 33) 2 C 0.000002( 2) -0.000014( 18) 0.000004( 34) 3 C -0.000001( 3) -0.000008( 19) -0.000004( 35) 4 C 0.000001( 4) 0.000000( 20) 0.000011( 36) 5 C 0.000006( 5) 0.000008( 21) -0.000003( 37) 6 C 0.000008( 6) -0.000041( 22) 0.000004( 38) 7 C 0.000001( 7) 0.000003( 23) -0.000008( 39) 8 N -0.000037( 8) 0.000014( 24) 0.000006( 40) 9 O 0.000027( 9) 0.000017( 25) -0.000001( 41) 10 H 0.000002( 10) -0.000005( 26) 0.000015( 42) 11 H 0.000007( 11) 0.000000( 27) -0.000002( 43) 12 H -0.000004( 12) -0.000003( 28) -0.000003( 44) 13 H 0.000001( 13) -0.000004( 29) -0.000003( 45) 14 H 0.000007( 14) -0.000003( 30) -0.000005( 46) 15 H 0.000001( 15) 0.000000( 31) -0.000005( 47) 16 H -0.000014( 16) 0.000003( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000040690 RMS 0.000011834 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 398.7452618997 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 398.7452618997 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) = -400.869312674 A.U. after 11 cycles Convg = 0.3224D-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 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= 1.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18573 -14.37962 -10.21922 -10.20625 -10.19975 Alpha occ. eigenvalues -- -10.19904 -10.19800 -10.19532 -10.19166 -1.07424 Alpha occ. eigenvalues -- -0.87024 -0.84537 -0.75782 -0.74974 -0.63846 Alpha occ. eigenvalues -- -0.61013 -0.57563 -0.53572 -0.48601 -0.47472 Alpha occ. eigenvalues -- -0.46122 -0.43298 -0.41914 -0.40663 -0.40473 Alpha occ. eigenvalues -- -0.36876 -0.36596 -0.34620 -0.28919 -0.26655 Alpha occ. eigenvalues -- -0.25613 -0.22969 Alpha virt. eigenvalues -- -0.04108 -0.00478 0.05780 0.07109 0.09594 Alpha virt. eigenvalues -- 0.12314 0.14367 0.16074 0.16876 0.17394 Alpha virt. eigenvalues -- 0.18880 0.20592 0.26422 0.29187 0.30295 Alpha virt. eigenvalues -- 0.32721 0.35482 0.39776 0.51225 0.52360 Alpha virt. eigenvalues -- 0.53729 0.53955 0.55456 0.55527 0.56618 Alpha virt. eigenvalues -- 0.58988 0.59189 0.60858 0.61009 0.63362 Alpha virt. eigenvalues -- 0.63811 0.65346 0.65706 0.70011 0.72699 Alpha virt. eigenvalues -- 0.76786 0.78184 0.80000 0.82486 0.82850 Alpha virt. eigenvalues -- 0.84199 0.84987 0.86860 0.88665 0.90588 Alpha virt. eigenvalues -- 0.93224 0.94284 0.94356 0.97128 1.01859 Alpha virt. eigenvalues -- 1.04652 1.08852 1.09107 1.12708 1.17233 Alpha virt. eigenvalues -- 1.24291 1.24719 1.28825 1.30215 1.36005 Alpha virt. eigenvalues -- 1.39884 1.42304 1.44218 1.45229 1.48482 Alpha virt. eigenvalues -- 1.48532 1.49123 1.50753 1.52832 1.63098 Alpha virt. eigenvalues -- 1.68368 1.75576 1.77062 1.81559 1.81878 Alpha virt. eigenvalues -- 1.89757 1.90376 1.90869 1.97494 2.01235 Alpha virt. eigenvalues -- 2.03087 2.04671 2.07634 2.13690 2.15351 Alpha virt. eigenvalues -- 2.15534 2.18315 2.26451 2.30502 2.31419 Alpha virt. eigenvalues -- 2.32059 2.35886 2.36845 2.46119 2.56423 Alpha virt. eigenvalues -- 2.58304 2.58607 2.61063 2.66491 2.72111 Alpha virt. eigenvalues -- 2.73266 2.75453 2.75975 2.80334 2.91561 Alpha virt. eigenvalues -- 3.03709 3.20054 3.41420 3.69297 3.96955 Alpha virt. eigenvalues -- 4.07389 4.09279 4.11306 4.20592 4.32450 Alpha virt. eigenvalues -- 4.42007 4.71256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.720784 0.494915 -0.014905 -0.034514 -0.018287 0.545288 2 C 0.494915 5.026413 0.514356 -0.033752 -0.046496 -0.067574 3 C -0.014905 0.514356 4.877583 0.544734 -0.025852 -0.041081 4 C -0.034514 -0.033752 0.544734 4.859113 0.542842 -0.032595 5 C -0.018287 -0.046496 -0.025852 0.542842 4.895041 0.501641 6 C 0.545288 -0.067574 -0.041081 -0.032595 0.501641 5.022979 7 C 0.307304 -0.023742 0.004971 0.000424 0.005941 -0.064003 8 N -0.020330 0.005004 -0.000180 0.000004 -0.000123 -0.014571 9 O -0.011521 0.000106 -0.000002 0.000002 0.000429 -0.006465 10 H -0.061088 -0.005227 0.000420 -0.000017 -0.000122 0.004338 11 H 0.000234 0.000003 0.000000 0.000000 -0.000011 0.000370 12 H -0.044694 0.353994 -0.045447 0.004739 0.000364 0.005785 13 H 0.003486 -0.039638 0.357336 -0.044344 0.004737 0.000628 14 H 0.000505 0.005001 -0.044745 0.357723 -0.043828 0.004732 15 H 0.003599 0.000848 0.004648 -0.044998 0.358082 -0.037939 16 H -0.029115 0.005408 0.000294 0.004527 -0.043847 0.350458 7 8 9 10 11 12 1 C 0.307304 -0.020330 -0.011521 -0.061088 0.000234 -0.044694 2 C -0.023742 0.005004 0.000106 -0.005227 0.000003 0.353994 3 C 0.004971 -0.000180 -0.000002 0.000420 0.000000 -0.045447 4 C 0.000424 0.000004 0.000002 -0.000017 0.000000 0.004739 5 C 0.005941 -0.000123 0.000429 -0.000122 -0.000011 0.000364 6 C -0.064003 -0.014571 -0.006465 0.004338 0.000370 0.005785 7 C 4.950053 0.527560 -0.069644 0.379152 0.004439 -0.008833 8 N 0.527560 6.641027 0.124009 -0.058144 -0.029445 0.000236 9 O -0.069644 0.124009 8.205047 0.004679 0.237324 0.000004 10 H 0.379152 -0.058144 0.004679 0.575302 -0.000406 0.007742 11 H 0.004439 -0.029445 0.237324 -0.000406 0.360447 0.000000 12 H -0.008833 0.000236 0.000004 0.007742 0.000000 0.597986 13 H -0.000135 0.000001 0.000000 -0.000009 0.000000 -0.005721 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000183 15 H -0.000149 0.000002 -0.000011 0.000002 0.000000 0.000017 16 H -0.011654 -0.000936 0.020370 -0.000150 -0.000463 -0.000165 13 14 15 16 1 C 0.003486 0.000505 0.003599 -0.029115 2 C -0.039638 0.005001 0.000848 0.005408 3 C 0.357336 -0.044745 0.004648 0.000294 4 C -0.044344 0.357723 -0.044998 0.004527 5 C 0.004737 -0.043828 0.358082 -0.043847 6 C 0.000628 0.004732 -0.037939 0.350458 7 C -0.000135 0.000003 -0.000149 -0.011654 8 N 0.000001 0.000000 0.000002 -0.000936 9 O 0.000000 0.000000 -0.000011 0.020370 10 H -0.000009 0.000000 0.000002 -0.000150 11 H 0.000000 0.000000 0.000000 -0.000463 12 H -0.005721 -0.000183 0.000017 -0.000165 13 H 0.605266 -0.005673 -0.000186 0.000013 14 H -0.005673 0.610625 -0.005715 -0.000149 15 H -0.000186 -0.005715 0.596853 -0.005530 16 H 0.000013 -0.000149 -0.005530 0.532641 Mulliken atomic charges: 1 1 C 0.158340 2 C -0.189620 3 C -0.132132 4 C -0.123887 5 C -0.130509 6 C -0.171991 7 C -0.001687 8 N -0.174115 9 O -0.504327 10 H 0.153527 11 H 0.427506 12 H 0.134176 13 H 0.124238 14 H 0.121705 15 H 0.130478 16 H 0.178299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.158340 2 C -0.055444 3 C -0.007894 4 C -0.002183 5 C -0.000031 6 C 0.006307 7 C 0.151840 8 N -0.174115 9 O -0.076821 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 -0.012521 2 C -0.024762 3 C -0.018360 4 C -0.012061 5 C -0.030746 6 C -0.046380 7 C 0.197118 8 N -0.021435 9 O -0.476836 10 H 0.004975 11 H 0.311350 12 H 0.023612 13 H 0.007180 14 H 0.007779 15 H 0.011950 16 H 0.079136 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012521 2 C -0.001149 3 C -0.011180 4 C -0.004282 5 C -0.018797 6 C 0.032757 7 C 0.202094 8 N -0.021435 9 O -0.165486 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): = 1262.4658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0851 Y= 0.3135 Z= 0.0001 Tot= 0.3249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4939 YY= -45.9842 ZZ= -55.1106 XY= -3.9511 XZ= 0.0005 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0356 YY= 2.5454 ZZ= -6.5810 XY= -3.9511 XZ= 0.0005 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4431 YYY= 2.4789 ZZZ= -0.0009 XYY= -4.8636 XXY= 22.7346 XXZ= -0.0056 XZZ= -8.9563 YZZ= 1.4069 YYZ= 0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.3566 YYYY= -355.7508 ZZZZ= -53.8055 XXXY= -102.4529 XXXZ= 0.0142 YYYX= -11.6398 YYYZ= 0.0023 ZZZX= 0.0035 ZZZY= -0.0005 XXYY= -238.3153 XXZZ= -221.4990 YYZZ= -79.8416 XXYZ= -0.0049 YYXZ= 0.0038 ZZXY= -4.6568 N-N= 3.987452618997D+02 E-N=-1.730071923287D+03 KE= 3.971006654528D+02 Exact polarizability: 127.796 -2.712 89.315 -0.003 0.001 28.625 Approx polarizability: 208.777 -8.706 154.467 -0.007 0.000 43.538 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091680 0.000201564 -0.000009970 2 6 0.000077507 0.000041707 0.000005703 3 6 -0.000142594 0.000304521 -0.000003665 4 6 -0.000137966 -0.000009713 0.000010330 5 6 0.000293424 -0.000150898 -0.000000539 6 6 -0.000043880 -0.000090086 0.000009699 7 6 -0.000766524 -0.000721944 -0.000006534 8 7 0.000768625 0.002136995 -0.000013142 9 8 0.000411786 -0.001962206 0.000010447 10 1 -0.000029695 0.000063358 0.000014466 11 1 -0.000514159 0.000198503 0.000000993 12 1 -0.000111861 0.000061440 -0.000004674 13 1 0.000107790 -0.000195956 -0.000001969 14 1 0.000219212 0.000108489 -0.000001098 15 1 -0.000077926 0.000092337 -0.000004064 16 1 -0.000145421 -0.000078108 -0.000005983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136995 RMS 0.000480269 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 398.7452618997 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 398.7452618997 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) = -400.870351701 A.U. after 11 cycles Convg = 0.3208D-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 0.10227570D+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= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19440 -14.38490 -10.22540 -10.20346 -10.19446 Alpha occ. eigenvalues -- -10.19175 -10.18990 -10.18905 -10.18846 -1.08290 Alpha occ. eigenvalues -- -0.87216 -0.84472 -0.75377 -0.74415 -0.63698 Alpha occ. eigenvalues -- -0.60497 -0.57721 -0.53498 -0.48176 -0.47750 Alpha occ. eigenvalues -- -0.45924 -0.42943 -0.41520 -0.41312 -0.40599 Alpha occ. eigenvalues -- -0.36534 -0.35979 -0.34110 -0.29012 -0.27387 Alpha occ. eigenvalues -- -0.25039 -0.23058 Alpha virt. eigenvalues -- -0.04075 0.00106 0.05853 0.05976 0.10092 Alpha virt. eigenvalues -- 0.12345 0.14473 0.16964 0.17306 0.17577 Alpha virt. eigenvalues -- 0.19554 0.20689 0.26743 0.29475 0.30949 Alpha virt. eigenvalues -- 0.33115 0.35836 0.39768 0.51536 0.52672 Alpha virt. eigenvalues -- 0.53929 0.54467 0.55666 0.55897 0.56980 Alpha virt. eigenvalues -- 0.59649 0.59763 0.61646 0.61721 0.63380 Alpha virt. eigenvalues -- 0.64277 0.65159 0.65918 0.70415 0.71745 Alpha virt. eigenvalues -- 0.77144 0.77342 0.79211 0.82927 0.83835 Alpha virt. eigenvalues -- 0.84375 0.85035 0.86641 0.88242 0.91290 Alpha virt. eigenvalues -- 0.93379 0.93680 0.95004 0.97345 1.02035 Alpha virt. eigenvalues -- 1.04325 1.08782 1.09565 1.13099 1.17743 Alpha virt. eigenvalues -- 1.24553 1.25234 1.28816 1.30043 1.35248 Alpha virt. eigenvalues -- 1.39716 1.42876 1.44738 1.45134 1.48713 Alpha virt. eigenvalues -- 1.48967 1.49245 1.51204 1.52531 1.62644 Alpha virt. eigenvalues -- 1.67709 1.74709 1.77463 1.81510 1.82193 Alpha virt. eigenvalues -- 1.90301 1.90502 1.91292 1.98030 2.01435 Alpha virt. eigenvalues -- 2.02840 2.04982 2.07456 2.14214 2.15763 Alpha virt. eigenvalues -- 2.16027 2.18671 2.26822 2.31054 2.31185 Alpha virt. eigenvalues -- 2.32359 2.35602 2.36256 2.45385 2.56721 Alpha virt. eigenvalues -- 2.58121 2.59149 2.60934 2.66801 2.72452 Alpha virt. eigenvalues -- 2.73337 2.75870 2.76354 2.80558 2.91346 Alpha virt. eigenvalues -- 3.03653 3.19958 3.41913 3.68370 3.96184 Alpha virt. eigenvalues -- 4.07602 4.09869 4.11869 4.20697 4.33014 Alpha virt. eigenvalues -- 4.42378 4.71648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.716487 0.493258 -0.015069 -0.034531 -0.017661 0.543997 2 C 0.493258 5.027626 0.515152 -0.033785 -0.046462 -0.067167 3 C -0.015069 0.515152 4.869954 0.544577 -0.026619 -0.040976 4 C -0.034531 -0.033785 0.544577 4.848526 0.542163 -0.032344 5 C -0.017661 -0.046462 -0.026619 0.542163 4.892499 0.502801 6 C 0.543997 -0.067167 -0.040976 -0.032344 0.502801 5.026126 7 C 0.317597 -0.024234 0.004931 0.000378 0.006082 -0.064382 8 N -0.021828 0.005210 -0.000182 0.000005 -0.000118 -0.014922 9 O -0.010450 0.000098 -0.000002 0.000002 0.000393 -0.006783 10 H -0.056995 -0.005688 0.000381 -0.000014 -0.000123 0.004519 11 H 0.000227 0.000003 0.000000 0.000000 -0.000011 0.000410 12 H -0.047479 0.354389 -0.043543 0.004743 0.000357 0.005677 13 H 0.003381 -0.039005 0.360165 -0.040926 0.004569 0.000650 14 H 0.000525 0.004786 -0.041461 0.361032 -0.041966 0.004536 15 H 0.003594 0.000835 0.004595 -0.042368 0.359269 -0.039419 16 H -0.031325 0.005506 0.000257 0.004598 -0.044569 0.350860 7 8 9 10 11 12 1 C 0.317597 -0.021828 -0.010450 -0.056995 0.000227 -0.047479 2 C -0.024234 0.005210 0.000098 -0.005688 0.000003 0.354389 3 C 0.004931 -0.000182 -0.000002 0.000381 0.000000 -0.043543 4 C 0.000378 0.000005 0.000002 -0.000014 0.000000 0.004743 5 C 0.006082 -0.000118 0.000393 -0.000123 -0.000011 0.000357 6 C -0.064382 -0.014922 -0.006783 0.004519 0.000410 0.005677 7 C 4.941680 0.526970 -0.069932 0.376158 0.004454 -0.008947 8 N 0.526970 6.672652 0.119163 -0.060064 -0.030124 0.000254 9 O -0.069932 0.119163 8.212791 0.004687 0.234273 0.000003 10 H 0.376158 -0.060064 0.004687 0.580378 -0.000434 0.007907 11 H 0.004454 -0.030124 0.234273 -0.000434 0.376956 0.000000 12 H -0.008947 0.000254 0.000003 0.007907 0.000000 0.599070 13 H -0.000134 0.000001 0.000000 -0.000010 0.000000 -0.005551 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000176 15 H -0.000149 0.000002 -0.000011 0.000002 0.000000 0.000017 16 H -0.011679 -0.000814 0.019427 -0.000149 -0.000412 -0.000168 13 14 15 16 1 C 0.003381 0.000525 0.003594 -0.031325 2 C -0.039005 0.004786 0.000835 0.005506 3 C 0.360165 -0.041461 0.004595 0.000257 4 C -0.040926 0.361032 -0.042368 0.004598 5 C 0.004569 -0.041966 0.359269 -0.044569 6 C 0.000650 0.004536 -0.039419 0.350860 7 C -0.000134 0.000003 -0.000149 -0.011679 8 N 0.000001 0.000000 0.000002 -0.000814 9 O 0.000000 0.000000 -0.000011 0.019427 10 H -0.000010 0.000000 0.000002 -0.000149 11 H 0.000000 0.000000 0.000000 -0.000412 12 H -0.005551 -0.000176 0.000017 -0.000168 13 H 0.578949 -0.005223 -0.000178 0.000013 14 H -0.005223 0.577887 -0.005406 -0.000146 15 H -0.000178 -0.005406 0.587890 -0.005559 16 H 0.000013 -0.000146 -0.005559 0.546181 Mulliken atomic charges: 1 1 C 0.156273 2 C -0.190522 3 C -0.132160 4 C -0.122057 5 C -0.130605 6 C -0.173582 7 C 0.001202 8 N -0.196205 9 O -0.503660 10 H 0.149443 11 H 0.414658 12 H 0.133446 13 H 0.143299 14 H 0.145608 15 H 0.136886 16 H 0.167976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156273 2 C -0.057076 3 C 0.011139 4 C 0.023551 5 C 0.006281 6 C -0.005606 7 C 0.150645 8 N -0.196205 9 O -0.089002 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 -0.068167 2 C -0.003958 3 C -0.029429 4 C 0.007604 5 C -0.045886 6 C -0.032658 7 C 0.268007 8 N -0.079713 9 O -0.468772 10 H 0.002156 11 H 0.288071 12 H 0.022376 13 H 0.023447 14 H 0.027996 15 H 0.017367 16 H 0.071558 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068167 2 C 0.018418 3 C -0.005981 4 C 0.035600 5 C -0.028519 6 C 0.038900 7 C 0.270163 8 N -0.079713 9 O -0.180701 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): = 1262.0405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3125 Y= 0.2884 Z= 0.0000 Tot= 1.3438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0637 YY= -45.8704 ZZ= -55.0827 XY= -3.7999 XZ= 0.0003 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2753 YY= 2.4685 ZZ= -6.7438 XY= -3.7999 XZ= 0.0003 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4755 YYY= 2.4794 ZZZ= -0.0010 XYY= -2.7908 XXY= 22.5458 XXZ= -0.0058 XZZ= -8.2577 YZZ= 1.4057 YYZ= 0.0007 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -990.1802 YYYY= -354.8422 ZZZZ= -53.7343 XXXY= -100.0625 XXXZ= 0.0121 YYYX= -11.2949 YYYZ= 0.0023 ZZZX= 0.0033 ZZZY= -0.0005 XXYY= -236.4837 XXZZ= -221.0170 YYZZ= -79.7479 XXYZ= -0.0048 YYXZ= 0.0036 ZZXY= -4.6034 N-N= 3.987452618997D+02 E-N=-1.730146077111D+03 KE= 3.971088843400D+02 Exact polarizability: 127.820 -2.505 89.201 -0.003 0.001 28.605 Approx polarizability: 208.960 -7.877 154.112 -0.007 0.000 43.496 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190208 -0.000216931 -0.000009363 2 6 -0.000040547 -0.000083107 0.000005459 3 6 0.000110413 -0.000344609 -0.000003736 4 6 0.000159350 0.000020261 0.000010363 5 6 -0.000318823 0.000162700 -0.000000465 6 6 0.000027917 0.000084973 0.000009352 7 6 0.000956857 0.000729951 -0.000006858 8 7 -0.000930045 -0.002032853 -0.000012652 9 8 -0.000322476 0.001940239 0.000009944 10 1 0.000017208 -0.000066898 0.000014512 11 1 0.000473449 -0.000200980 0.000001006 12 1 0.000103075 -0.000063456 -0.000004685 13 1 -0.000085135 0.000172264 -0.000001881 14 1 -0.000169213 -0.000115642 -0.000001147 15 1 0.000086342 -0.000093840 -0.000004018 16 1 0.000121835 0.000107929 -0.000005832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032853 RMS 0.000481006 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 398.7452618997 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 398.7452618997 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) = -400.869539821 A.U. after 10 cycles Convg = 0.5404D-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 0.10138170D+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= 8.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19064 -14.38133 -10.22086 -10.20456 -10.19636 Alpha occ. eigenvalues -- -10.19547 -10.19377 -10.19310 -10.19117 -1.07894 Alpha occ. eigenvalues -- -0.87044 -0.84520 -0.75584 -0.74706 -0.63743 Alpha occ. eigenvalues -- -0.60763 -0.57617 -0.53548 -0.48398 -0.47608 Alpha occ. eigenvalues -- -0.46037 -0.43146 -0.41736 -0.40956 -0.40430 Alpha occ. eigenvalues -- -0.36724 -0.36331 -0.34386 -0.28959 -0.26951 Alpha occ. eigenvalues -- -0.25341 -0.23020 Alpha virt. eigenvalues -- -0.04051 -0.00201 0.05866 0.06509 0.09777 Alpha virt. eigenvalues -- 0.12453 0.14420 0.16699 0.17091 0.17406 Alpha virt. eigenvalues -- 0.19400 0.20355 0.26606 0.29390 0.30525 Alpha virt. eigenvalues -- 0.32931 0.35707 0.39828 0.51434 0.52573 Alpha virt. eigenvalues -- 0.53870 0.54216 0.55610 0.55715 0.56806 Alpha virt. eigenvalues -- 0.59301 0.59470 0.61180 0.61341 0.63435 Alpha virt. eigenvalues -- 0.64042 0.65538 0.65609 0.70226 0.72297 Alpha virt. eigenvalues -- 0.76965 0.77658 0.79714 0.83059 0.83246 Alpha virt. eigenvalues -- 0.84517 0.84707 0.86732 0.88630 0.90868 Alpha virt. eigenvalues -- 0.93350 0.93756 0.94665 0.97236 1.01992 Alpha virt. eigenvalues -- 1.04555 1.08790 1.09221 1.12878 1.17424 Alpha virt. eigenvalues -- 1.24427 1.24966 1.28885 1.30188 1.35638 Alpha virt. eigenvalues -- 1.39752 1.42575 1.44458 1.45247 1.48577 Alpha virt. eigenvalues -- 1.48808 1.49109 1.50953 1.52694 1.62907 Alpha virt. eigenvalues -- 1.68085 1.75062 1.77260 1.81652 1.81990 Alpha virt. eigenvalues -- 1.90085 1.90403 1.91058 1.97732 2.01337 Alpha virt. eigenvalues -- 2.02994 2.04852 2.07564 2.13939 2.15557 Alpha virt. eigenvalues -- 2.15756 2.18477 2.26652 2.30767 2.31365 Alpha virt. eigenvalues -- 2.32206 2.35811 2.36564 2.45688 2.56568 Alpha virt. eigenvalues -- 2.58275 2.58859 2.61012 2.66650 2.72271 Alpha virt. eigenvalues -- 2.73323 2.75659 2.76136 2.80449 2.91483 Alpha virt. eigenvalues -- 3.03698 3.20056 3.41657 3.68763 3.96633 Alpha virt. eigenvalues -- 4.07551 4.09543 4.11572 4.20693 4.32717 Alpha virt. eigenvalues -- 4.42199 4.71460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.720626 0.494221 -0.015253 -0.034560 -0.018009 0.544718 2 C 0.494221 5.022959 0.514669 -0.033923 -0.046589 -0.067276 3 C -0.015253 0.514669 4.870648 0.544807 -0.026083 -0.040915 4 C -0.034560 -0.033923 0.544807 4.855245 0.542352 -0.032157 5 C -0.018009 -0.046589 -0.026083 0.542352 4.898368 0.502114 6 C 0.544718 -0.067276 -0.040915 -0.032157 0.502114 5.026452 7 C 0.310831 -0.023799 0.004931 0.000411 0.005992 -0.064061 8 N -0.021079 0.005053 -0.000182 0.000004 -0.000120 -0.014718 9 O -0.011205 0.000105 -0.000002 0.000002 0.000413 -0.006824 10 H -0.058687 -0.005114 0.000417 -0.000017 -0.000115 0.004350 11 H 0.000235 0.000003 0.000000 0.000000 -0.000011 0.000389 12 H -0.045405 0.355866 -0.042900 0.004633 0.000399 0.005576 13 H 0.003349 -0.037739 0.359736 -0.042470 0.004583 0.000656 14 H 0.000506 0.004926 -0.042516 0.358988 -0.044320 0.004677 15 H 0.003727 0.000819 0.004728 -0.044857 0.357018 -0.040071 16 H -0.029855 0.005588 0.000245 0.004650 -0.045706 0.349531 7 8 9 10 11 12 1 C 0.310831 -0.021079 -0.011205 -0.058687 0.000235 -0.045405 2 C -0.023799 0.005053 0.000105 -0.005114 0.000003 0.355866 3 C 0.004931 -0.000182 -0.000002 0.000417 0.000000 -0.042900 4 C 0.000411 0.000004 0.000002 -0.000017 0.000000 0.004633 5 C 0.005992 -0.000120 0.000413 -0.000115 -0.000011 0.000399 6 C -0.064061 -0.014718 -0.006824 0.004350 0.000389 0.005576 7 C 4.944945 0.527660 -0.069318 0.379343 0.004430 -0.008449 8 N 0.527660 6.656550 0.118711 -0.058101 -0.030141 0.000244 9 O -0.069318 0.118711 8.215654 0.004632 0.235630 0.000004 10 H 0.379343 -0.058101 0.004632 0.565646 -0.000416 0.007497 11 H 0.004430 -0.030141 0.235630 -0.000416 0.371433 0.000000 12 H -0.008449 0.000244 0.000004 0.007497 0.000000 0.583861 13 H -0.000132 0.000001 0.000000 -0.000009 0.000000 -0.005428 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000178 15 H -0.000152 0.000002 -0.000011 0.000002 0.000000 0.000017 16 H -0.011960 -0.000823 0.020301 -0.000156 -0.000458 -0.000166 13 14 15 16 1 C 0.003349 0.000506 0.003727 -0.029855 2 C -0.037739 0.004926 0.000819 0.005588 3 C 0.359736 -0.042516 0.004728 0.000245 4 C -0.042470 0.358988 -0.044857 0.004650 5 C 0.004583 -0.044320 0.357018 -0.045706 6 C 0.000656 0.004677 -0.040071 0.349531 7 C -0.000132 0.000003 -0.000152 -0.011960 8 N 0.000001 0.000000 0.000002 -0.000823 9 O 0.000000 0.000000 -0.000011 0.020301 10 H -0.000009 0.000000 0.000002 -0.000156 11 H 0.000000 0.000000 0.000000 -0.000458 12 H -0.005428 -0.000178 0.000017 -0.000166 13 H 0.581781 -0.005399 -0.000183 0.000013 14 H -0.005399 0.599251 -0.005729 -0.000149 15 H -0.000183 -0.005729 0.608031 -0.005769 16 H 0.000013 -0.000149 -0.005769 0.548472 Mulliken atomic charges: 1 1 C 0.155841 2 C -0.189769 3 C -0.132329 4 C -0.123106 5 C -0.130285 6 C -0.172440 7 C -0.000675 8 N -0.183063 9 O -0.508090 10 H 0.160729 11 H 0.418907 12 H 0.144429 13 H 0.141242 14 H 0.129940 15 H 0.122427 16 H 0.166243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.155841 2 C -0.045340 3 C 0.008913 4 C 0.006834 5 C -0.007858 6 C -0.006197 7 C 0.160054 8 N -0.183063 9 O -0.089184 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 -0.035303 2 C -0.015783 3 C -0.021021 4 C -0.002722 5 C -0.040273 6 C -0.041645 7 C 0.229352 8 N -0.045565 9 O -0.477418 10 H 0.010725 11 H 0.295617 12 H 0.030809 13 H 0.021539 14 H 0.014728 15 H 0.005507 16 H 0.071453 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035303 2 C 0.015025 3 C 0.000519 4 C 0.012006 5 C -0.034766 6 C 0.029809 7 C 0.240078 8 N -0.045565 9 O -0.181801 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): = 1262.3021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7112 Y= -0.1278 Z= 0.0000 Tot= 0.7226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3966 YY= -45.8799 ZZ= -55.0920 XY= -4.0734 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0596 YY= 2.5763 ZZ= -6.6358 XY= -4.0734 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.0311 YYY= 0.1579 ZZZ= -0.0010 XYY= -3.9856 XXY= 20.9094 XXZ= -0.0057 XZZ= -8.6138 YZZ= 1.1752 YYZ= 0.0007 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.1877 YYYY= -354.9612 ZZZZ= -53.7578 XXXY= -102.5660 XXXZ= 0.0130 YYYX= -12.9246 YYYZ= 0.0021 ZZZX= 0.0034 ZZZY= -0.0005 XXYY= -237.5160 XXZZ= -221.2899 YYZZ= -79.7749 XXYZ= -0.0047 YYXZ= 0.0037 ZZXY= -4.7812 N-N= 3.987452618997D+02 E-N=-1.730113819679D+03 KE= 3.971069903427D+02 Exact polarizability: 127.649 -2.562 89.181 -0.003 0.001 28.613 Approx polarizability: 208.416 -8.235 154.093 -0.007 0.000 43.512 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106300 0.000257318 -0.000009711 2 6 -0.000229165 -0.000216617 0.000005746 3 6 0.000296894 0.000037200 -0.000003743 4 6 -0.000091448 -0.000017093 0.000010367 5 6 -0.000123924 -0.000309715 -0.000000565 6 6 0.000122453 0.000054552 0.000009447 7 6 -0.000305026 -0.000453617 -0.000006869 8 7 0.000239094 -0.000944633 -0.000012728 9 8 0.000004855 0.001705124 0.000010092 10 1 -0.000099726 0.000157963 0.000014596 11 1 0.000065274 -0.000539181 0.000000990 12 1 0.000110204 0.000168717 -0.000004745 13 1 -0.000157475 0.000018432 -0.000001938 14 1 0.000112479 -0.000090350 -0.000001118 15 1 0.000061162 0.000225894 -0.000003978 16 1 -0.000111952 -0.000053994 -0.000005843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705124 RMS 0.000324286 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 398.7452618997 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 398.7452618997 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) = -400.869987056 A.U. after 10 cycles Convg = 0.4941D-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 0.10082337D+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= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18947 -14.38319 -10.22377 -10.20514 -10.19799 Alpha occ. eigenvalues -- -10.19526 -10.19469 -10.19047 -10.18909 -1.07818 Alpha occ. eigenvalues -- -0.87132 -0.84549 -0.75575 -0.74682 -0.63783 Alpha occ. eigenvalues -- -0.60746 -0.57661 -0.53523 -0.48376 -0.47593 Alpha occ. eigenvalues -- -0.46000 -0.43099 -0.41729 -0.41001 -0.40658 Alpha occ. eigenvalues -- -0.36696 -0.36248 -0.34342 -0.28950 -0.27097 Alpha occ. eigenvalues -- -0.25308 -0.23035 Alpha virt. eigenvalues -- -0.04119 -0.00174 0.05759 0.06689 0.09824 Alpha virt. eigenvalues -- 0.12225 0.14470 0.16424 0.17087 0.17442 Alpha virt. eigenvalues -- 0.18965 0.20932 0.26586 0.29280 0.30700 Alpha virt. eigenvalues -- 0.32912 0.35604 0.39715 0.51350 0.52466 Alpha virt. eigenvalues -- 0.53800 0.54213 0.55498 0.55716 0.56784 Alpha virt. eigenvalues -- 0.59309 0.59491 0.61255 0.61476 0.63300 Alpha virt. eigenvalues -- 0.64046 0.65322 0.65649 0.70201 0.72138 Alpha virt. eigenvalues -- 0.76961 0.77878 0.79489 0.82416 0.83488 Alpha virt. eigenvalues -- 0.84553 0.84727 0.86758 0.88300 0.90995 Alpha virt. eigenvalues -- 0.93575 0.93979 0.94585 0.97246 1.01906 Alpha virt. eigenvalues -- 1.04439 1.09042 1.09235 1.12921 1.17550 Alpha virt. eigenvalues -- 1.24410 1.24988 1.28758 1.30071 1.35624 Alpha virt. eigenvalues -- 1.39856 1.42607 1.44494 1.45156 1.48605 Alpha virt. eigenvalues -- 1.48868 1.49073 1.50993 1.52647 1.62834 Alpha virt. eigenvalues -- 1.67995 1.75224 1.77266 1.81536 1.81970 Alpha virt. eigenvalues -- 1.90173 1.90274 1.91099 1.97798 2.01347 Alpha virt. eigenvalues -- 2.02934 2.04811 2.07503 2.13965 2.15562 Alpha virt. eigenvalues -- 2.15793 2.18515 2.26627 2.30789 2.31239 Alpha virt. eigenvalues -- 2.32212 2.35681 2.36528 2.45813 2.56593 Alpha virt. eigenvalues -- 2.58157 2.58902 2.60974 2.66631 2.72295 Alpha virt. eigenvalues -- 2.73296 2.75660 2.76176 2.80444 2.91421 Alpha virt. eigenvalues -- 3.03658 3.19952 3.41675 3.68905 3.96507 Alpha virt. eigenvalues -- 4.07461 4.09582 4.11610 4.20594 4.32746 Alpha virt. eigenvalues -- 4.42185 4.71443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.716450 0.494083 -0.014695 -0.034490 -0.017931 0.544558 2 C 0.494083 5.031110 0.514905 -0.033602 -0.046403 -0.067447 3 C -0.014695 0.514905 4.876830 0.544432 -0.026386 -0.041160 4 C -0.034490 -0.033602 0.544432 4.852174 0.542713 -0.032748 5 C -0.017931 -0.046403 -0.026386 0.542713 4.889298 0.502344 6 C 0.544558 -0.067447 -0.041160 -0.032748 0.502344 5.022670 7 C 0.314082 -0.024193 0.004973 0.000391 0.006035 -0.064313 8 N -0.021078 0.005161 -0.000180 0.000004 -0.000121 -0.014775 9 O -0.010768 0.000099 -0.000002 0.000002 0.000409 -0.006431 10 H -0.059382 -0.005825 0.000384 -0.000013 -0.000130 0.004508 11 H 0.000228 0.000003 0.000000 0.000000 -0.000011 0.000391 12 H -0.046748 0.352280 -0.046154 0.004854 0.000319 0.005895 13 H 0.003518 -0.040957 0.357836 -0.042727 0.004721 0.000623 14 H 0.000526 0.004857 -0.043615 0.360007 -0.041474 0.004587 15 H 0.003470 0.000862 0.004518 -0.042519 0.360113 -0.037346 16 H -0.030532 0.005330 0.000305 0.004478 -0.042762 0.351738 7 8 9 10 11 12 1 C 0.314082 -0.021078 -0.010768 -0.059382 0.000228 -0.046748 2 C -0.024193 0.005161 0.000099 -0.005825 0.000003 0.352280 3 C 0.004973 -0.000180 -0.000002 0.000384 0.000000 -0.046154 4 C 0.000391 0.000004 0.000002 -0.000013 0.000000 0.004854 5 C 0.006035 -0.000121 0.000409 -0.000130 -0.000011 0.000319 6 C -0.064313 -0.014775 -0.006431 0.004508 0.000391 0.005895 7 C 4.946516 0.527181 -0.070262 0.375787 0.004464 -0.009368 8 N 0.527181 6.656833 0.124395 -0.060104 -0.029424 0.000245 9 O -0.070262 0.124395 8.202245 0.004734 0.236086 0.000004 10 H 0.375787 -0.060104 0.004734 0.590302 -0.000423 0.008158 11 H 0.004464 -0.029424 0.236086 -0.000423 0.365771 0.000000 12 H -0.009368 0.000245 0.000004 0.008158 0.000000 0.613669 13 H -0.000136 0.000001 0.000000 -0.000010 0.000000 -0.005849 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000181 15 H -0.000147 0.000002 -0.000011 0.000002 0.000000 0.000017 16 H -0.011375 -0.000925 0.019500 -0.000143 -0.000420 -0.000168 13 14 15 16 1 C 0.003518 0.000526 0.003470 -0.030532 2 C -0.040957 0.004857 0.000862 0.005330 3 C 0.357836 -0.043615 0.004518 0.000305 4 C -0.042727 0.360007 -0.042519 0.004478 5 C 0.004721 -0.041474 0.360113 -0.042762 6 C 0.000623 0.004587 -0.037346 0.351738 7 C -0.000136 0.000003 -0.000147 -0.011375 8 N 0.000001 0.000000 0.000002 -0.000925 9 O 0.000000 0.000000 -0.000011 0.019500 10 H -0.000010 0.000000 0.000002 -0.000143 11 H 0.000000 0.000000 0.000000 -0.000420 12 H -0.005849 -0.000181 0.000017 -0.000168 13 H 0.602294 -0.005487 -0.000181 0.000013 14 H -0.005487 0.588775 -0.005392 -0.000146 15 H -0.000181 -0.005392 0.577163 -0.005328 16 H 0.000013 -0.000146 -0.005328 0.530423 Mulliken atomic charges: 1 1 C 0.158710 2 C -0.190264 3 C -0.131991 4 C -0.122955 5 C -0.130734 6 C -0.173095 7 C 0.000362 8 N -0.187216 9 O -0.500001 10 H 0.142154 11 H 0.423336 12 H 0.123027 13 H 0.126341 14 H 0.137541 15 H 0.144777 16 H 0.180010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.158710 2 C -0.067237 3 C -0.005650 4 C 0.014586 5 C 0.014042 6 C 0.006915 7 C 0.142516 8 N -0.187216 9 O -0.076665 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 -0.045622 2 C -0.012908 3 C -0.026806 4 C -0.001773 5 C -0.036335 6 C -0.037400 7 C 0.236175 8 N -0.055425 9 O -0.468422 10 H -0.003703 11 H 0.303885 12 H 0.015082 13 H 0.009119 14 H 0.021154 15 H 0.023686 16 H 0.079293 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045622 2 C 0.002174 3 C -0.017687 4 C 0.019381 5 C -0.012649 6 C 0.041893 7 C 0.232472 8 N -0.055425 9 O -0.164537 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): = 1262.2017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6860 Y= 0.7296 Z= 0.0001 Tot= 1.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1528 YY= -45.9799 ZZ= -55.1009 XY= -3.6785 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2584 YY= 2.4313 ZZ= -6.6897 XY= -3.6785 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8824 YYY= 4.8024 ZZZ= -0.0009 XYY= -3.6717 XXY= 24.3730 XXZ= -0.0057 XZZ= -8.6009 YZZ= 1.6371 YYZ= 0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -991.1403 YYYY= -355.7052 ZZZZ= -53.7812 XXXY= -99.9551 XXXZ= 0.0133 YYYX= -10.0276 YYYZ= 0.0025 ZZZX= 0.0034 ZZZY= -0.0005 XXYY= -237.2815 XXZZ= -221.2201 YYZZ= -79.8167 XXYZ= -0.0050 YYXZ= 0.0038 ZZXY= -4.4794 N-N= 3.987452618997D+02 E-N=-1.730104171771D+03 KE= 3.971025302907D+02 Exact polarizability: 127.856 -2.676 89.338 -0.003 0.001 28.618 Approx polarizability: 209.053 -8.410 154.496 -0.007 0.000 43.522 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068643 -0.000215360 -0.000009619 2 6 0.000206450 0.000197308 0.000005416 3 6 -0.000301500 -0.000047109 -0.000003665 4 6 0.000091565 0.000025100 0.000010334 5 6 0.000147418 0.000309780 -0.000000450 6 6 -0.000181325 -0.000112856 0.000009607 7 6 0.000315986 0.000463543 -0.000006521 8 7 -0.000274249 0.000997549 -0.000013072 9 8 0.000060860 -0.001693304 0.000010299 10 1 0.000083594 -0.000186698 0.000014383 11 1 -0.000062206 0.000533265 0.000001014 12 1 -0.000120722 -0.000202937 -0.000004611 13 1 0.000163676 -0.000043988 -0.000001912 14 1 -0.000100684 0.000078418 -0.000001125 15 1 -0.000051608 -0.000193014 -0.000004101 16 1 0.000091385 0.000090303 -0.000005975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693304 RMS 0.000327310 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 398.7452618997 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 398.7452618997 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) = -400.869655127 A.U. after 8 cycles Convg = 0.7782D-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 0.10108281D+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= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 81.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19004 -14.38226 -10.22231 -10.20484 -10.19672 Alpha occ. eigenvalues -- -10.19573 -10.19395 -10.19211 -10.19012 -1.07855 Alpha occ. eigenvalues -- -0.87087 -0.84533 -0.75578 -0.74693 -0.63762 Alpha occ. eigenvalues -- -0.60752 -0.57638 -0.53533 -0.48385 -0.47598 Alpha occ. eigenvalues -- -0.46017 -0.43121 -0.41731 -0.40977 -0.40546 Alpha occ. eigenvalues -- -0.36708 -0.36291 -0.34368 -0.28954 -0.27024 Alpha occ. eigenvalues -- -0.25324 -0.23027 Alpha virt. eigenvalues -- -0.04084 -0.00186 0.05812 0.06616 0.09837 Alpha virt. eigenvalues -- 0.12332 0.14450 0.16570 0.17088 0.17419 Alpha virt. eigenvalues -- 0.19172 0.20617 0.26597 0.29335 0.30612 Alpha virt. eigenvalues -- 0.32918 0.35654 0.39771 0.51392 0.52521 Alpha virt. eigenvalues -- 0.53839 0.54215 0.55536 0.55733 0.56800 Alpha virt. eigenvalues -- 0.59320 0.59473 0.61280 0.61339 0.63362 Alpha virt. eigenvalues -- 0.64049 0.65430 0.65632 0.70210 0.72220 Alpha virt. eigenvalues -- 0.76961 0.77766 0.79603 0.82746 0.83395 Alpha virt. eigenvalues -- 0.84602 0.84638 0.86761 0.88447 0.90913 Alpha virt. eigenvalues -- 0.93465 0.93870 0.94632 0.97233 1.01949 Alpha virt. eigenvalues -- 1.04498 1.08918 1.09227 1.12899 1.17486 Alpha virt. eigenvalues -- 1.24422 1.24979 1.28819 1.30130 1.35631 Alpha virt. eigenvalues -- 1.39804 1.42593 1.44476 1.45203 1.48591 Alpha virt. eigenvalues -- 1.48839 1.49092 1.50972 1.52671 1.62871 Alpha virt. eigenvalues -- 1.68040 1.75144 1.77264 1.81597 1.81980 Alpha virt. eigenvalues -- 1.90131 1.90339 1.91079 1.97765 2.01343 Alpha virt. eigenvalues -- 2.02965 2.04832 2.07534 2.13954 2.15560 Alpha virt. eigenvalues -- 2.15775 2.18497 2.26640 2.30779 2.31303 Alpha virt. eigenvalues -- 2.32209 2.35747 2.36546 2.45751 2.56581 Alpha virt. eigenvalues -- 2.58217 2.58882 2.60993 2.66641 2.72284 Alpha virt. eigenvalues -- 2.73310 2.75660 2.76157 2.80447 2.91452 Alpha virt. eigenvalues -- 3.03678 3.20005 3.41667 3.68835 3.96570 Alpha virt. eigenvalues -- 4.07509 4.09565 4.11589 4.20644 4.32732 Alpha virt. eigenvalues -- 4.42192 4.71452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718518 0.494163 -0.014978 -0.034526 -0.017973 0.544691 2 C 0.494163 5.026939 0.514786 -0.033764 -0.046491 -0.067361 3 C -0.014978 0.514786 4.873659 0.544671 -0.026236 -0.041034 4 C -0.034526 -0.033764 0.544671 4.853637 0.542553 -0.032459 5 C -0.017973 -0.046491 -0.026236 0.542553 4.893719 0.502239 6 C 0.544691 -0.067361 -0.041034 -0.032459 0.502239 5.024452 7 C 0.312455 -0.024005 0.004950 0.000401 0.006013 -0.064184 8 N -0.021079 0.005107 -0.000181 0.000004 -0.000120 -0.014744 9 O -0.010982 0.000102 -0.000002 0.000002 0.000411 -0.006628 10 H -0.059045 -0.005459 0.000401 -0.000015 -0.000123 0.004427 11 H 0.000231 0.000003 0.000000 0.000000 -0.000011 0.000390 12 H -0.046083 0.354193 -0.044500 0.004742 0.000360 0.005732 13 H 0.003433 -0.039327 0.358840 -0.042606 0.004651 0.000640 14 H 0.000516 0.004891 -0.043074 0.359512 -0.042888 0.004632 15 H 0.003596 0.000842 0.004621 -0.043675 0.358688 -0.038689 16 H -0.030207 0.005458 0.000276 0.004563 -0.044218 0.350690 7 8 9 10 11 12 1 C 0.312455 -0.021079 -0.010982 -0.059045 0.000231 -0.046083 2 C -0.024005 0.005107 0.000102 -0.005459 0.000003 0.354193 3 C 0.004950 -0.000181 -0.000002 0.000401 0.000000 -0.044500 4 C 0.000401 0.000004 0.000002 -0.000015 0.000000 0.004742 5 C 0.006013 -0.000120 0.000411 -0.000123 -0.000011 0.000360 6 C -0.064184 -0.014744 -0.006628 0.004427 0.000390 0.005732 7 C 4.945717 0.527391 -0.069809 0.377668 0.004447 -0.008893 8 N 0.527391 6.656657 0.121603 -0.059092 -0.029784 0.000245 9 O -0.069809 0.121603 8.208926 0.004683 0.235866 0.000004 10 H 0.377668 -0.059092 0.004683 0.577813 -0.000419 0.007821 11 H 0.004447 -0.029784 0.235866 -0.000419 0.368591 0.000000 12 H -0.008893 0.000245 0.000004 0.007821 0.000000 0.598544 13 H -0.000134 0.000001 0.000000 -0.000009 0.000000 -0.005634 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000179 15 H -0.000149 0.000002 -0.000011 0.000002 0.000000 0.000017 16 H -0.011663 -0.000876 0.019900 -0.000149 -0.000439 -0.000167 13 14 15 16 1 C 0.003433 0.000516 0.003596 -0.030207 2 C -0.039327 0.004891 0.000842 0.005458 3 C 0.358840 -0.043074 0.004621 0.000276 4 C -0.042606 0.359512 -0.043675 0.004563 5 C 0.004651 -0.042888 0.358688 -0.044218 6 C 0.000640 0.004632 -0.038689 0.350690 7 C -0.000134 0.000003 -0.000149 -0.011663 8 N 0.000001 0.000000 0.000002 -0.000876 9 O 0.000000 0.000000 -0.000011 0.019900 10 H -0.000009 0.000000 0.000002 -0.000149 11 H 0.000000 0.000000 0.000000 -0.000439 12 H -0.005634 -0.000179 0.000017 -0.000167 13 H 0.591935 -0.005443 -0.000182 0.000013 14 H -0.005443 0.593989 -0.005557 -0.000148 15 H -0.000182 -0.005557 0.592361 -0.005544 16 H 0.000013 -0.000148 -0.005544 0.539357 Mulliken atomic charges: 1 1 C 0.157269 2 C -0.190078 3 C -0.132197 4 C -0.123041 5 C -0.130575 6 C -0.172792 7 C -0.000208 8 N -0.185134 9 O -0.504065 10 H 0.151496 11 H 0.421125 12 H 0.133799 13 H 0.133823 14 H 0.133745 15 H 0.133679 16 H 0.173154 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157269 2 C -0.056279 3 C 0.001626 4 C 0.010705 5 C 0.003104 6 C 0.000362 7 C 0.151288 8 N -0.185134 9 O -0.082940 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 -0.040474 2 C -0.014375 3 C -0.023952 4 C -0.002229 5 C -0.038367 6 C -0.039528 7 C 0.232757 8 N -0.050509 9 O -0.472938 10 H 0.003544 11 H 0.299754 12 H 0.022986 13 H 0.015351 14 H 0.017942 15 H 0.014651 16 H 0.075386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040474 2 C 0.008611 3 C -0.008601 4 C 0.015713 5 C -0.023716 6 C 0.035858 7 C 0.236301 8 N -0.050509 9 O -0.173184 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): = 1262.2492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6987 Y= 0.3007 Z= -0.1374 Tot= 0.7730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2743 YY= -45.9267 ZZ= -55.0965 XY= -3.8755 XZ= -0.0329 YZ= 0.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1582 YY= 2.5058 ZZ= -6.6640 XY= -3.8755 XZ= -0.0329 YZ= 0.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4539 YYY= 2.4787 ZZZ= -0.1616 XYY= -3.8262 XXY= 22.6408 XXZ= -0.5565 XZZ= -8.6072 YZZ= 1.4061 YYZ= -0.2055 XYZ= -0.0333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -993.1528 YYYY= -355.2927 ZZZZ= -53.7696 XXXY= -101.2603 XXXZ= -0.1270 YYYX= -11.4699 YYYZ= 0.0153 ZZZX= -0.0509 ZZZY= 0.0155 XXYY= -237.3874 XXZZ= -221.2548 YYZZ= -79.7941 XXYZ= 0.0206 YYXZ= -0.0974 ZZXY= -4.6300 N-N= 3.987452618997D+02 E-N=-1.730109289946D+03 KE= 3.971047329042D+02 Exact polarizability: 127.750 -2.618 89.255 0.008 -0.002 28.615 Approx polarizability: 208.730 -8.320 154.285 0.027 -0.008 43.517 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021105 0.000024025 -0.000157832 2 6 -0.000009994 -0.000009278 0.000235061 3 6 -0.000004524 -0.000006605 0.000216287 4 6 -0.000002637 0.000003838 0.000192635 5 6 0.000010376 0.000001105 0.000220652 6 6 -0.000026051 -0.000030835 0.000185901 7 6 0.000005000 -0.000002419 -0.000005770 8 7 -0.000014979 0.000035359 0.000395240 9 8 0.000029312 -0.000005385 0.000624978 10 1 -0.000007037 0.000000014 -0.000154465 11 1 0.000004805 -0.000005458 -0.000668331 12 1 -0.000003708 -0.000000969 -0.000213310 13 1 -0.000001148 -0.000005376 -0.000216562 14 1 0.000004608 -0.000008355 -0.000212566 15 1 0.000002292 -0.000001850 -0.000214381 16 1 -0.000007420 0.000012187 -0.000227537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668331 RMS 0.000177122 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 398.7452618997 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 398.7452618997 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) = -400.869655200 A.U. after 8 cycles Convg = 0.8744D-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 0.10108719D+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= 7.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 81.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19004 -14.38226 -10.22231 -10.20484 -10.19672 Alpha occ. eigenvalues -- -10.19573 -10.19396 -10.19211 -10.19012 -1.07855 Alpha occ. eigenvalues -- -0.87087 -0.84533 -0.75578 -0.74693 -0.63762 Alpha occ. eigenvalues -- -0.60752 -0.57638 -0.53533 -0.48385 -0.47598 Alpha occ. eigenvalues -- -0.46017 -0.43121 -0.41731 -0.40977 -0.40546 Alpha occ. eigenvalues -- -0.36708 -0.36291 -0.34368 -0.28954 -0.27024 Alpha occ. eigenvalues -- -0.25324 -0.23027 Alpha virt. eigenvalues -- -0.04084 -0.00186 0.05812 0.06616 0.09837 Alpha virt. eigenvalues -- 0.12332 0.14450 0.16570 0.17088 0.17419 Alpha virt. eigenvalues -- 0.19172 0.20618 0.26597 0.29335 0.30612 Alpha virt. eigenvalues -- 0.32918 0.35654 0.39771 0.51392 0.52521 Alpha virt. eigenvalues -- 0.53839 0.54215 0.55536 0.55733 0.56800 Alpha virt. eigenvalues -- 0.59320 0.59472 0.61280 0.61339 0.63362 Alpha virt. eigenvalues -- 0.64049 0.65430 0.65632 0.70210 0.72220 Alpha virt. eigenvalues -- 0.76961 0.77766 0.79603 0.82746 0.83395 Alpha virt. eigenvalues -- 0.84602 0.84638 0.86761 0.88447 0.90913 Alpha virt. eigenvalues -- 0.93465 0.93870 0.94631 0.97233 1.01949 Alpha virt. eigenvalues -- 1.04498 1.08918 1.09227 1.12899 1.17486 Alpha virt. eigenvalues -- 1.24422 1.24979 1.28819 1.30130 1.35631 Alpha virt. eigenvalues -- 1.39804 1.42593 1.44476 1.45203 1.48591 Alpha virt. eigenvalues -- 1.48839 1.49093 1.50972 1.52671 1.62871 Alpha virt. eigenvalues -- 1.68040 1.75144 1.77264 1.81597 1.81980 Alpha virt. eigenvalues -- 1.90131 1.90339 1.91079 1.97765 2.01343 Alpha virt. eigenvalues -- 2.02965 2.04832 2.07534 2.13954 2.15560 Alpha virt. eigenvalues -- 2.15775 2.18497 2.26640 2.30779 2.31303 Alpha virt. eigenvalues -- 2.32210 2.35747 2.36546 2.45751 2.56581 Alpha virt. eigenvalues -- 2.58217 2.58882 2.60993 2.66641 2.72284 Alpha virt. eigenvalues -- 2.73310 2.75660 2.76157 2.80447 2.91452 Alpha virt. eigenvalues -- 3.03678 3.20005 3.41667 3.68835 3.96570 Alpha virt. eigenvalues -- 4.07509 4.09565 4.11589 4.20644 4.32733 Alpha virt. eigenvalues -- 4.42192 4.71452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718511 0.494164 -0.014979 -0.034525 -0.017974 0.544692 2 C 0.494164 5.026942 0.514786 -0.033764 -0.046490 -0.067361 3 C -0.014979 0.514786 4.873657 0.544671 -0.026237 -0.041034 4 C -0.034525 -0.033764 0.544671 4.853642 0.542554 -0.032459 5 C -0.017974 -0.046490 -0.026237 0.542554 4.893717 0.502239 6 C 0.544692 -0.067361 -0.041034 -0.032459 0.502239 5.024454 7 C 0.312457 -0.024005 0.004950 0.000401 0.006013 -0.064184 8 N -0.021079 0.005107 -0.000181 0.000004 -0.000120 -0.014744 9 O -0.010982 0.000102 -0.000002 0.000002 0.000411 -0.006628 10 H -0.059046 -0.005459 0.000401 -0.000015 -0.000123 0.004428 11 H 0.000231 0.000003 0.000000 0.000000 -0.000011 0.000390 12 H -0.046082 0.354193 -0.044500 0.004741 0.000360 0.005732 13 H 0.003433 -0.039327 0.358840 -0.042606 0.004651 0.000640 14 H 0.000516 0.004891 -0.043074 0.359511 -0.042887 0.004632 15 H 0.003596 0.000842 0.004621 -0.043675 0.358688 -0.038688 16 H -0.030206 0.005458 0.000276 0.004563 -0.044217 0.350690 7 8 9 10 11 12 1 C 0.312457 -0.021079 -0.010982 -0.059046 0.000231 -0.046082 2 C -0.024005 0.005107 0.000102 -0.005459 0.000003 0.354193 3 C 0.004950 -0.000181 -0.000002 0.000401 0.000000 -0.044500 4 C 0.000401 0.000004 0.000002 -0.000015 0.000000 0.004741 5 C 0.006013 -0.000120 0.000411 -0.000123 -0.000011 0.000360 6 C -0.064184 -0.014744 -0.006628 0.004428 0.000390 0.005732 7 C 4.945709 0.527391 -0.069809 0.377668 0.004447 -0.008893 8 N 0.527391 6.656660 0.121602 -0.059092 -0.029784 0.000245 9 O -0.069809 0.121602 8.208929 0.004683 0.235866 0.000004 10 H 0.377668 -0.059092 0.004683 0.577818 -0.000419 0.007821 11 H 0.004447 -0.029784 0.235866 -0.000419 0.368592 0.000000 12 H -0.008893 0.000245 0.000004 0.007821 0.000000 0.598540 13 H -0.000134 0.000001 0.000000 -0.000009 0.000000 -0.005634 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000179 15 H -0.000149 0.000002 -0.000011 0.000002 0.000000 0.000017 16 H -0.011663 -0.000876 0.019900 -0.000149 -0.000439 -0.000167 13 14 15 16 1 C 0.003433 0.000516 0.003596 -0.030206 2 C -0.039327 0.004891 0.000842 0.005458 3 C 0.358840 -0.043074 0.004621 0.000276 4 C -0.042606 0.359511 -0.043675 0.004563 5 C 0.004651 -0.042887 0.358688 -0.044217 6 C 0.000640 0.004632 -0.038688 0.350690 7 C -0.000134 0.000003 -0.000149 -0.011663 8 N 0.000001 0.000000 0.000002 -0.000876 9 O 0.000000 0.000000 -0.000011 0.019900 10 H -0.000009 0.000000 0.000002 -0.000149 11 H 0.000000 0.000000 0.000000 -0.000439 12 H -0.005634 -0.000179 0.000017 -0.000167 13 H 0.591936 -0.005443 -0.000182 0.000013 14 H -0.005443 0.593991 -0.005557 -0.000148 15 H -0.000182 -0.005557 0.592357 -0.005544 16 H 0.000013 -0.000148 -0.005544 0.539348 Mulliken atomic charges: 1 1 C 0.157272 2 C -0.190083 3 C -0.132195 4 C -0.123045 5 C -0.130575 6 C -0.172797 7 C -0.000202 8 N -0.185135 9 O -0.504067 10 H 0.151492 11 H 0.421124 12 H 0.133803 13 H 0.133822 14 H 0.133744 15 H 0.133681 16 H 0.173161 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157272 2 C -0.056280 3 C 0.001627 4 C 0.010699 5 C 0.003107 6 C 0.000364 7 C 0.151290 8 N -0.185135 9 O -0.082943 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 -0.040471 2 C -0.014377 3 C -0.023951 4 C -0.002232 5 C -0.038366 6 C -0.039531 7 C 0.232763 8 N -0.050510 9 O -0.472939 10 H 0.003542 11 H 0.299752 12 H 0.022988 13 H 0.015350 14 H 0.017940 15 H 0.014653 16 H 0.075389 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040471 2 C 0.008611 3 C -0.008601 4 C 0.015708 5 C -0.023714 6 C 0.035859 7 C 0.236305 8 N -0.050510 9 O -0.173186 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): = 1262.2493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6987 Y= 0.3007 Z= 0.1375 Tot= 0.7730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2745 YY= -45.9266 ZZ= -55.0965 XY= -3.8754 XZ= 0.0337 YZ= -0.0107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1580 YY= 2.5059 ZZ= -6.6640 XY= -3.8754 XZ= 0.0337 YZ= -0.0107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4541 YYY= 2.4789 ZZZ= 0.1597 XYY= -3.8262 XXY= 22.6407 XXZ= 0.5451 XZZ= -8.6073 YZZ= 1.4061 YYZ= 0.2069 XYZ= 0.0344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -993.1558 YYYY= -355.2922 ZZZZ= -53.7696 XXXY= -101.2601 XXXZ= 0.1533 YYYX= -11.4699 YYYZ= -0.0107 ZZZX= 0.0578 ZZZY= -0.0165 XXYY= -237.3876 XXZZ= -221.2550 YYZZ= -79.7941 XXYZ= -0.0303 YYXZ= 0.1049 ZZXY= -4.6300 N-N= 3.987452618997D+02 E-N=-1.730109286228D+03 KE= 3.971047333683D+02 Exact polarizability: 127.750 -2.618 89.255 -0.013 0.003 28.615 Approx polarizability: 208.730 -8.320 154.285 -0.041 0.008 43.517 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021211 0.000024031 0.000138504 2 6 -0.000010117 -0.000009425 -0.000223898 3 6 -0.000004521 -0.000006588 -0.000223695 4 6 -0.000002787 0.000003814 -0.000171939 5 6 0.000010393 0.000001226 -0.000221664 6 6 -0.000026237 -0.000030795 -0.000166846 7 6 0.000004897 -0.000002210 -0.000007619 8 7 -0.000014843 0.000034818 -0.000421040 9 8 0.000029347 -0.000004988 -0.000604588 10 1 -0.000007015 0.000000011 0.000183444 11 1 0.000004783 -0.000005447 0.000670334 12 1 -0.000003672 -0.000000940 0.000203953 13 1 -0.000001109 -0.000005399 0.000212712 14 1 0.000004719 -0.000008332 0.000210323 15 1 0.000002302 -0.000001928 0.000206300 16 1 -0.000007349 0.000012151 0.000215720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670334 RMS 0.000175462 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= 4.3411452838D-03 Isotropic polarizability= 81.88 Bohr**3. 1 2 3 1 0.127769D+03 2 -0.261644D+01 0.892564D+02 3 -0.259024D-02 0.797503D-03 0.286152D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.4542208706D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 5.4766906336D-03 Max difference in off-diagonal hyperpolarizabilities= 8.5299749596D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.644934D+01 K= 2 block: 1 2 1 -0.546502D+02 2 0.303322D+02 -0.415327D+02 K= 3 block: 1 2 3 1 -0.336022D-02 2 -0.548182D-02 0.119080D-01 3 0.535121D+01 -0.138527D+01 0.194867D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0005 0.0004 1.3352 2.5307 6.3497 Low frequencies --- 52.0306 170.5530 208.7578 Diagonal vibrational polarizability: 5.9689574 3.8616622 22.9083286 Diagonal vibrational hyperpolarizability: 55.9701053 -6.5441343 -0.0529612 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 -- 52.0110 170.5530 208.7573 Red. masses -- 4.2881 4.9541 5.3360 Frc consts -- 0.0068 0.0849 0.1370 IR Inten -- 0.0396 1.6313 0.6825 Raman Activ -- 0.7316 0.8097 3.0201 Depolar (P) -- 0.7500 0.7500 0.4730 Depolar (U) -- 0.8571 0.8571 0.6422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.24 0.03 0.17 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.23 -0.05 0.08 0.00 3 6 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 -0.08 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.25 0.13 -0.11 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.22 0.00 0.00 6 6 0.00 0.00 -0.22 0.00 0.00 0.21 0.15 0.15 0.00 7 6 0.00 0.00 -0.22 0.00 0.00 -0.09 0.04 0.11 0.00 8 7 0.00 0.00 -0.05 0.00 0.00 -0.31 -0.05 -0.11 0.00 9 8 0.00 0.00 0.30 0.00 0.00 0.13 -0.36 -0.13 0.00 10 1 0.00 0.00 -0.44 0.00 0.00 -0.37 0.18 0.11 0.00 11 1 0.00 0.00 0.41 0.00 0.00 -0.19 -0.40 -0.34 0.00 12 1 0.00 0.00 0.13 0.00 0.00 0.30 -0.16 0.10 0.00 13 1 0.00 0.00 0.35 0.00 0.00 -0.09 -0.08 -0.17 0.00 14 1 0.00 0.00 0.18 0.00 0.00 -0.52 0.17 -0.20 0.00 15 1 0.00 0.00 -0.22 0.00 0.00 -0.17 0.34 -0.02 0.00 16 1 0.00 0.00 -0.39 0.00 0.00 0.29 0.21 0.22 0.00 4 5 6 A A A Frequencies -- 318.2244 386.0991 415.8676 Red. masses -- 5.7969 1.9838 2.9893 Frc consts -- 0.3459 0.1742 0.3046 IR Inten -- 0.8744 47.4428 0.0086 Raman Activ -- 3.4263 7.0814 0.0344 Depolar (P) -- 0.4113 0.7500 0.7500 Depolar (U) -- 0.5829 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.21 0.00 0.00 0.00 0.09 0.00 0.00 0.02 2 6 -0.21 0.13 0.00 0.00 0.00 -0.09 0.00 0.00 0.21 3 6 -0.18 -0.04 0.00 0.00 0.00 -0.05 0.00 0.00 -0.22 4 6 -0.04 -0.08 0.00 0.00 0.00 0.12 0.00 0.00 0.01 5 6 0.06 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 0.20 6 6 -0.01 0.21 0.00 0.00 0.00 -0.07 0.00 0.00 -0.22 7 6 0.03 -0.08 0.00 0.00 0.00 0.13 0.00 0.00 0.01 8 7 0.02 -0.17 0.00 0.00 0.00 -0.11 0.00 0.00 -0.03 9 8 0.32 -0.17 0.00 0.00 0.00 0.11 0.00 0.00 0.01 10 1 0.23 -0.08 0.00 0.00 0.00 0.14 0.00 0.00 0.02 11 1 0.37 0.10 0.00 0.00 0.00 -0.86 0.00 0.00 0.03 12 1 -0.34 0.16 0.00 0.00 0.00 -0.19 0.00 0.00 0.43 13 1 -0.27 -0.14 0.00 0.00 0.00 -0.10 0.00 0.00 -0.47 14 1 0.00 -0.19 0.00 0.00 0.00 0.27 0.00 0.00 0.02 15 1 0.19 0.02 0.00 0.00 0.00 -0.14 0.00 0.00 0.40 16 1 0.08 0.31 0.00 0.00 0.00 -0.13 0.00 0.00 -0.50 7 8 9 A A A Frequencies -- 464.9828 485.1831 602.5488 Red. masses -- 1.6812 6.7346 3.2721 Frc consts -- 0.2142 0.9341 0.6999 IR Inten -- 54.4564 1.3747 34.4921 Raman Activ -- 1.8171 2.3775 1.2087 Depolar (P) -- 0.7500 0.3301 0.7500 Depolar (U) -- 0.8571 0.4963 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.17 0.07 0.00 0.00 0.00 0.16 2 6 0.00 0.00 -0.04 -0.04 -0.13 0.00 0.00 0.00 0.08 3 6 0.00 0.00 -0.06 -0.09 -0.16 0.00 0.00 0.00 -0.10 4 6 0.00 0.00 0.10 -0.29 -0.12 0.00 0.00 0.00 0.13 5 6 0.00 0.00 -0.08 -0.17 0.04 0.00 0.00 0.00 -0.10 6 6 0.00 0.00 -0.01 -0.14 0.10 0.00 0.00 0.00 0.07 7 6 0.00 0.00 0.06 0.33 0.13 0.00 0.00 0.00 -0.26 8 7 0.00 0.00 -0.09 0.34 0.05 0.00 0.00 0.00 0.22 9 8 0.00 0.00 -0.04 -0.09 0.04 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 -0.02 0.33 0.13 0.00 0.00 0.00 -0.46 11 1 0.00 0.00 0.88 -0.16 -0.34 0.00 0.00 0.00 -0.45 12 1 0.00 0.00 -0.19 -0.25 -0.08 0.00 0.00 0.00 -0.14 13 1 0.00 0.00 -0.18 0.00 -0.05 0.00 0.00 0.00 -0.40 14 1 0.00 0.00 0.19 -0.29 -0.11 0.00 0.00 0.00 0.09 15 1 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 -0.41 16 1 0.00 0.00 -0.13 -0.26 -0.05 0.00 0.00 0.00 -0.18 10 11 12 A A A Frequencies -- 633.3004 706.8313 737.4055 Red. masses -- 6.4156 1.8087 5.8870 Frc consts -- 1.5160 0.5324 1.8861 IR Inten -- 0.1260 32.2503 9.9130 Raman Activ -- 5.0257 1.0796 5.0062 Depolar (P) -- 0.7469 0.7500 0.1110 Depolar (U) -- 0.8551 0.8571 0.1998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.00 0.00 0.00 0.12 -0.16 -0.06 0.00 2 6 0.14 0.30 0.00 0.00 0.00 -0.08 -0.18 0.18 0.00 3 6 0.31 -0.13 0.00 0.00 0.00 0.15 -0.21 0.19 0.00 4 6 0.07 -0.13 0.00 0.00 0.00 -0.07 0.21 0.06 0.00 5 6 -0.16 -0.33 0.00 0.00 0.00 0.14 0.02 -0.19 0.00 6 6 -0.29 0.11 0.00 0.00 0.00 -0.08 0.00 -0.17 0.00 7 6 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.12 -0.15 0.00 8 7 0.00 0.01 0.00 0.00 0.00 0.02 0.28 0.08 0.00 9 8 0.00 0.03 0.00 0.00 0.00 0.00 -0.08 0.08 0.00 10 1 0.02 -0.02 0.00 0.00 0.00 -0.04 0.02 -0.15 0.00 11 1 0.00 0.01 0.00 0.00 0.00 -0.05 -0.16 -0.38 0.00 12 1 0.01 0.32 0.00 0.00 0.00 -0.53 -0.02 0.16 0.00 13 1 0.18 -0.28 0.00 0.00 0.00 -0.19 -0.44 -0.07 0.00 14 1 -0.07 0.28 0.00 0.00 0.00 -0.57 0.23 -0.01 0.00 15 1 -0.01 -0.35 0.00 0.00 0.00 -0.18 -0.25 -0.14 0.00 16 1 -0.16 0.25 0.00 0.00 0.00 -0.50 0.14 -0.02 0.00 13 14 15 A A A Frequencies -- 781.0579 857.9033 859.9290 Red. masses -- 1.7683 5.7437 1.2502 Frc consts -- 0.6356 2.4907 0.5447 IR Inten -- 21.1882 27.5848 0.2940 Raman Activ -- 0.6692 8.3644 5.1247 Depolar (P) -- 0.7500 0.4031 0.7500 Depolar (U) -- 0.8571 0.5746 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.04 0.04 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.09 -0.04 0.00 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.00 -0.07 0.08 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.12 0.06 0.06 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 -0.08 -0.20 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 0.09 0.01 -0.20 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 0.04 0.07 0.46 0.00 0.00 0.00 -0.02 8 7 0.00 0.00 -0.04 -0.07 0.04 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.02 0.08 -0.25 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.30 0.24 0.48 0.00 0.00 0.00 0.10 11 1 0.00 0.00 0.04 0.17 0.21 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 -0.53 13 1 0.00 0.00 -0.56 -0.13 0.03 0.00 0.00 0.00 -0.45 14 1 0.00 0.00 -0.49 0.02 0.16 0.00 0.00 0.00 0.07 15 1 0.00 0.00 -0.52 -0.35 -0.16 0.00 0.00 0.00 0.52 16 1 0.00 0.00 -0.06 0.00 -0.22 0.00 0.00 0.00 0.46 16 17 18 A A A Frequencies -- 916.3545 948.1528 955.7456 Red. masses -- 1.2432 1.4525 6.5571 Frc consts -- 0.6151 0.7693 3.5290 IR Inten -- 2.6825 10.7264 162.7740 Raman Activ -- 1.5213 6.1055 1.6979 Depolar (P) -- 0.7500 0.7500 0.1654 Depolar (U) -- 0.8571 0.8571 0.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.09 -0.08 -0.05 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.09 0.02 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.07 -0.05 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 -0.09 -0.02 -0.02 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.10 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.07 -0.02 0.07 0.00 7 6 0.00 0.00 -0.10 0.00 0.00 0.11 -0.13 -0.07 0.00 8 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.15 0.44 0.00 9 8 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.37 0.00 10 1 0.00 0.00 0.77 0.00 0.00 -0.60 -0.66 -0.04 0.00 11 1 0.00 0.00 0.03 0.00 0.00 -0.02 0.02 -0.27 0.00 12 1 0.00 0.00 -0.32 0.00 0.00 -0.43 -0.01 0.00 0.00 13 1 0.00 0.00 0.21 0.00 0.00 -0.04 0.11 -0.02 0.00 14 1 0.00 0.00 0.37 0.00 0.00 0.50 -0.02 -0.03 0.00 15 1 0.00 0.00 -0.07 0.00 0.00 -0.09 0.16 0.08 0.00 16 1 0.00 0.00 -0.32 0.00 0.00 -0.38 0.06 0.17 0.00 19 20 21 A A A Frequencies -- 974.4111 1004.6044 1016.7316 Red. masses -- 1.3482 1.2697 6.1415 Frc consts -- 0.7542 0.7550 3.7405 IR Inten -- 0.0102 0.5336 0.1052 Raman Activ -- 0.0833 0.8857 30.9129 Depolar (P) -- 0.7500 0.7500 0.1241 Depolar (U) -- 0.8571 0.8571 0.2208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.05 0.40 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 0.05 -0.06 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.08 -0.34 -0.12 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.08 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.06 0.29 -0.28 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.10 0.00 0.00 -0.07 0.05 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.47 0.00 0.00 -0.22 -0.05 0.43 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 0.40 0.00 -0.09 0.00 14 1 0.00 0.00 0.18 0.00 0.00 -0.50 -0.36 -0.12 0.00 15 1 0.00 0.00 0.38 0.00 0.00 0.58 -0.06 0.07 0.00 16 1 0.00 0.00 -0.48 0.00 0.00 -0.42 0.24 -0.36 0.00 22 23 24 A A A Frequencies -- 1061.0182 1119.6868 1195.2994 Red. masses -- 2.2665 1.6219 1.0987 Frc consts -- 1.5033 1.1980 0.9249 IR Inten -- 1.0592 0.7545 0.8499 Raman Activ -- 13.8060 1.0242 9.5461 Depolar (P) -- 0.1159 0.2539 0.6994 Depolar (U) -- 0.2078 0.4049 0.8231 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.06 -0.05 0.00 -0.02 0.01 0.00 2 6 0.07 -0.03 0.00 0.08 0.08 0.00 -0.01 0.00 0.00 3 6 -0.08 0.17 0.00 -0.08 0.05 0.00 0.04 0.03 0.00 4 6 -0.15 -0.05 0.00 0.03 -0.08 0.00 0.02 -0.06 0.00 5 6 0.04 -0.19 0.00 0.02 0.06 0.00 -0.04 0.01 0.00 6 6 0.04 0.08 0.00 -0.11 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 8 7 -0.01 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.04 -0.02 0.00 -0.04 0.02 0.00 0.02 0.01 0.00 11 1 0.00 0.00 0.00 0.02 0.09 0.00 0.00 -0.02 0.00 12 1 0.38 -0.09 0.00 0.41 0.03 0.00 -0.16 0.03 0.00 13 1 0.17 0.49 0.00 -0.27 -0.15 0.00 0.35 0.39 0.00 14 1 -0.17 -0.06 0.00 0.20 -0.56 0.00 0.22 -0.63 0.00 15 1 0.44 -0.27 0.00 0.24 0.02 0.00 -0.46 0.09 0.00 16 1 0.25 0.32 0.00 -0.40 -0.31 0.00 0.11 0.12 0.00 25 26 27 A A A Frequencies -- 1218.2671 1225.1879 1344.1798 Red. masses -- 1.7148 1.5942 3.1192 Frc consts -- 1.4996 1.4099 3.3205 IR Inten -- 15.9984 2.3188 19.3163 Raman Activ -- 51.9900 14.0198 10.0131 Depolar (P) -- 0.2177 0.5230 0.1929 Depolar (U) -- 0.3576 0.6868 0.3234 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.03 0.00 -0.15 -0.02 0.00 -0.01 0.29 0.00 2 6 -0.05 0.03 0.00 -0.05 -0.01 0.00 0.11 -0.05 0.00 3 6 -0.02 0.05 0.00 0.07 0.01 0.00 -0.11 -0.11 0.00 4 6 0.03 0.00 0.00 0.00 0.01 0.00 -0.03 0.10 0.00 5 6 -0.01 -0.06 0.00 0.08 0.03 0.00 0.13 -0.06 0.00 6 6 0.01 0.00 0.00 -0.07 -0.07 0.00 -0.04 -0.09 0.00 7 6 -0.03 -0.07 0.00 0.02 0.06 0.00 -0.04 -0.12 0.00 8 7 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.02 0.09 0.00 9 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 10 1 -0.26 -0.07 0.00 0.15 0.06 0.00 0.48 -0.13 0.00 11 1 0.02 0.13 0.00 -0.01 -0.08 0.00 0.00 0.04 0.00 12 1 -0.74 0.17 0.00 -0.20 0.01 0.00 0.25 -0.08 0.00 13 1 0.10 0.19 0.00 0.40 0.39 0.00 0.19 0.22 0.00 14 1 0.00 0.06 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 0.15 -0.09 0.00 0.62 -0.06 0.00 -0.41 0.03 0.00 16 1 -0.28 -0.33 0.00 -0.28 -0.31 0.00 -0.30 -0.40 0.00 28 29 30 A A A Frequencies -- 1371.9418 1386.1643 1423.3237 Red. masses -- 1.7842 1.2562 1.2791 Frc consts -- 1.9787 1.4221 1.5267 IR Inten -- 1.7101 88.9345 12.0979 Raman Activ -- 4.4718 41.5674 4.3189 Depolar (P) -- 0.6849 0.3060 0.1955 Depolar (U) -- 0.8130 0.4687 0.3270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.00 0.04 -0.02 0.00 2 6 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 3 6 0.05 0.04 0.00 0.01 0.01 0.00 0.04 0.05 0.00 4 6 0.05 -0.13 0.00 0.00 0.01 0.00 0.01 0.00 0.00 5 6 -0.06 0.00 0.00 -0.02 0.01 0.00 -0.07 0.00 0.00 6 6 0.11 0.10 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 7 6 0.00 -0.03 0.00 0.07 -0.06 0.00 -0.07 -0.02 0.00 8 7 0.00 0.02 0.00 -0.02 0.05 0.00 -0.05 0.06 0.00 9 8 -0.01 -0.01 0.00 -0.05 -0.03 0.00 0.03 0.01 0.00 10 1 0.19 -0.03 0.00 0.51 -0.07 0.00 0.74 -0.04 0.00 11 1 0.02 0.14 0.00 0.09 0.79 0.00 -0.07 -0.56 0.00 12 1 0.53 -0.12 0.00 -0.13 0.02 0.00 -0.12 0.00 0.00 13 1 0.17 0.17 0.00 -0.03 -0.04 0.00 -0.13 -0.14 0.00 14 1 -0.12 0.34 0.00 0.02 -0.05 0.00 0.05 -0.13 0.00 15 1 -0.24 0.03 0.00 0.14 -0.01 0.00 0.18 -0.05 0.00 16 1 -0.36 -0.44 0.00 0.13 0.16 0.00 0.03 0.01 0.00 31 32 33 A A A Frequencies -- 1498.9261 1542.8878 1633.5074 Red. masses -- 2.1421 2.1305 5.1327 Frc consts -- 2.8356 2.9882 8.0693 IR Inten -- 5.4865 6.2189 1.0054 Raman Activ -- 2.7667 4.9525 16.1064 Depolar (P) -- 0.5676 0.3505 0.5132 Depolar (U) -- 0.7242 0.5191 0.6783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.15 0.00 -0.12 -0.07 0.00 0.05 -0.26 0.00 2 6 -0.04 -0.09 0.00 0.11 -0.06 0.00 -0.13 0.13 0.00 3 6 0.13 0.06 0.00 0.05 0.13 0.00 -0.01 -0.22 0.00 4 6 -0.05 0.10 0.00 -0.09 -0.05 0.00 -0.11 0.35 0.00 5 6 -0.12 -0.06 0.00 0.14 -0.06 0.00 0.09 -0.17 0.00 6 6 0.11 -0.01 0.00 0.02 0.11 0.00 0.06 0.21 0.00 7 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.04 0.02 0.00 8 7 0.05 -0.02 0.00 0.02 0.00 0.00 -0.04 0.02 0.00 9 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.29 -0.01 0.00 0.11 0.02 0.00 0.14 0.02 0.00 11 1 0.02 0.21 0.00 0.00 0.03 0.00 -0.01 -0.12 0.00 12 1 0.10 -0.13 0.00 -0.51 0.05 0.00 0.28 0.06 0.00 13 1 -0.24 -0.39 0.00 -0.32 -0.28 0.00 0.25 0.04 0.00 14 1 0.18 -0.56 0.00 -0.13 0.02 0.00 0.19 -0.50 0.00 15 1 0.30 -0.15 0.00 -0.49 0.06 0.00 -0.16 -0.15 0.00 16 1 -0.10 -0.27 0.00 -0.33 -0.27 0.00 -0.29 -0.17 0.00 34 35 36 A A A Frequencies -- 1660.7032 1720.2839 3159.4205 Red. masses -- 5.4015 6.0353 1.0874 Frc consts -- 8.7770 10.5232 6.3955 IR Inten -- 1.6415 6.5950 11.8777 Raman Activ -- 169.0256 250.4050 59.2700 Depolar (P) -- 0.4517 0.3234 0.2245 Depolar (U) -- 0.6223 0.4887 0.3667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.04 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 2 6 0.31 0.01 0.00 -0.04 -0.03 0.00 0.00 0.01 0.00 3 6 -0.24 -0.14 0.00 0.04 0.04 0.00 0.00 0.00 0.00 4 6 0.15 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 5 6 -0.29 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.24 0.14 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 7 6 0.04 0.01 0.00 0.49 -0.12 0.00 0.00 -0.08 0.00 8 7 -0.01 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.01 0.00 -0.45 -0.09 0.00 0.02 0.99 0.00 11 1 -0.01 -0.04 0.00 -0.07 -0.59 0.00 0.00 0.00 0.00 12 1 -0.40 0.16 0.00 0.02 -0.04 0.00 -0.03 -0.13 0.00 13 1 0.14 0.32 0.00 -0.04 -0.05 0.00 -0.02 0.02 0.00 14 1 0.13 0.11 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 15 1 0.34 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.16 -0.33 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3179.8214 3187.6007 3198.4627 Red. masses -- 1.0859 1.0880 1.0926 Frc consts -- 6.4694 6.5134 6.5857 IR Inten -- 7.2697 2.5922 32.8755 Raman Activ -- 40.6415 120.4338 65.5443 Depolar (P) -- 0.6018 0.6173 0.7493 Depolar (U) -- 0.7514 0.7634 0.8567 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 -0.06 0.00 -0.01 -0.04 0.00 0.01 0.03 0.00 3 6 -0.03 0.03 0.00 0.01 0.00 0.00 -0.04 0.03 0.00 4 6 0.03 0.01 0.00 -0.05 -0.02 0.00 0.03 0.01 0.00 5 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.01 0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.74 0.00 0.09 0.48 0.00 -0.07 -0.34 0.00 13 1 0.38 -0.33 0.00 -0.06 0.05 0.00 0.46 -0.40 0.00 14 1 -0.31 -0.11 0.00 0.56 0.20 0.00 -0.29 -0.10 0.00 15 1 0.04 0.22 0.00 -0.12 -0.62 0.00 -0.12 -0.62 0.00 16 1 0.01 -0.01 0.00 -0.04 0.04 0.00 -0.04 0.04 0.00 40 41 42 A A A Frequencies -- 3210.2949 3278.3259 3756.2707 Red. masses -- 1.0974 1.0914 1.0678 Frc consts -- 6.6635 6.9113 8.8767 IR Inten -- 23.8408 1.4193 90.9406 Raman Activ -- 255.9932 42.6543 235.9443 Depolar (P) -- 0.1106 0.2181 0.3251 Depolar (U) -- 0.1992 0.3581 0.4907 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.06 -0.06 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 -0.06 0.01 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 -0.18 0.00 12 1 0.04 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.45 0.40 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.62 -0.22 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 -0.37 0.00 0.02 0.08 0.00 0.00 0.00 0.00 16 1 -0.03 0.03 0.00 -0.75 0.65 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 -- 436.244131640.535962076.78008 X 0.99999 -0.00374 0.00000 Y 0.00374 0.99999 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19854 0.05280 0.04171 Rotational constants (GHZ): 4.13700 1.10009 0.86901 Zero-point vibrational energy 334166.2 (Joules/Mol) 79.86764 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.83 245.39 300.35 457.85 555.51 (Kelvin) 598.34 669.01 698.07 866.93 911.18 1016.97 1060.96 1123.77 1234.33 1237.24 1318.43 1364.18 1375.10 1401.96 1445.40 1462.85 1526.57 1610.98 1719.77 1752.81 1762.77 1933.97 1973.92 1994.38 2047.84 2156.62 2219.87 2350.25 2389.38 2475.10 4545.70 4575.05 4586.24 4601.87 4618.89 4716.77 5404.43 Zero-point correction= 0.127277 (Hartree/Particle) Thermal correction to Energy= 0.134717 Thermal correction to Enthalpy= 0.135661 Thermal correction to Gibbs Free Energy= 0.094824 Sum of electronic and zero-point Energies= -400.742327 Sum of electronic and thermal Energies= -400.734887 Sum of electronic and thermal Enthalpies= -400.733943 Sum of electronic and thermal Free Energies= -400.774780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.536 28.559 85.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.288 Rotational 0.889 2.981 28.787 Vibrational 82.759 22.597 16.874 Vibration 1 0.596 1.977 4.739 Vibration 2 0.626 1.879 2.429 Vibration 3 0.642 1.827 2.055 Vibration 4 0.705 1.639 1.319 Vibration 5 0.755 1.500 1.015 Vibration 6 0.779 1.436 0.906 Vibration 7 0.822 1.328 0.752 Vibration 8 0.841 1.283 0.696 Vibration 9 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.242203D-43 -43.615820 -100.429137 Total V=0 0.846255D+15 14.927501 34.371842 Vib (Bot) 0.106014D-56 -56.974636 -131.188948 Vib (Bot) 1 0.397381D+01 0.599207 1.379726 Vib (Bot) 2 0.118139D+01 0.072393 0.166692 Vib (Bot) 3 0.951894D+00 -0.021411 -0.049301 Vib (Bot) 4 0.591349D+00 -0.228156 -0.525349 Vib (Bot) 5 0.466281D+00 -0.331352 -0.762967 Vib (Bot) 6 0.423554D+00 -0.373091 -0.859074 Vib (Bot) 7 0.364283D+00 -0.438561 -1.009824 Vib (Bot) 8 0.343172D+00 -0.464488 -1.069522 Vib (Bot) 9 0.247164D+00 -0.607015 -1.397705 Vib (V=0) 0.370412D+02 1.568685 3.612030 Vib (V=0) 1 0.450514D+01 0.653709 1.505220 Vib (V=0) 2 0.178284D+01 0.251113 0.578209 Vib (V=0) 3 0.157522D+01 0.197342 0.454396 Vib (V=0) 4 0.127440D+01 0.105305 0.242474 Vib (V=0) 5 0.118368D+01 0.073234 0.168628 Vib (V=0) 6 0.115528D+01 0.062689 0.144347 Vib (V=0) 7 0.111863D+01 0.048686 0.112104 Vib (V=0) 8 0.110644D+01 0.043927 0.101146 Vib (V=0) 9 0.105775D+01 0.024385 0.056148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523501D+08 7.718917 17.773464 Rotational 0.436415D+06 5.639899 12.986348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006327 0.000032061 -0.000005514 2 6 0.000002034 -0.000013520 0.000004372 3 6 -0.000000662 -0.000007675 -0.000004350 4 6 0.000000589 -0.000000214 0.000011414 5 6 0.000005609 0.000008156 -0.000003024 6 6 0.000007784 -0.000040690 0.000004021 7 6 0.000001227 0.000002570 -0.000008081 8 7 -0.000036614 0.000014082 0.000005736 9 8 0.000026544 0.000017492 -0.000001396 10 1 0.000002115 -0.000005337 0.000014965 11 1 0.000006779 -0.000000392 -0.000002490 12 1 -0.000004251 -0.000002537 -0.000003215 13 1 0.000001116 -0.000004466 -0.000003067 14 1 0.000007313 -0.000002949 -0.000005349 15 1 0.000001083 0.000000027 -0.000005157 16 1 -0.000014339 0.000003394 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040690 RMS 0.000011834 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) 0.000032( 17) -0.000006( 33) 2 C 0.000002( 2) -0.000014( 18) 0.000004( 34) 3 C -0.000001( 3) -0.000008( 19) -0.000004( 35) 4 C 0.000001( 4) 0.000000( 20) 0.000011( 36) 5 C 0.000006( 5) 0.000008( 21) -0.000003( 37) 6 C 0.000008( 6) -0.000041( 22) 0.000004( 38) 7 C 0.000001( 7) 0.000003( 23) -0.000008( 39) 8 N -0.000037( 8) 0.000014( 24) 0.000006( 40) 9 O 0.000027( 9) 0.000017( 25) -0.000001( 41) 10 H 0.000002( 10) -0.000005( 26) 0.000015( 42) 11 H 0.000007( 11) 0.000000( 27) -0.000002( 43) 12 H -0.000004( 12) -0.000003( 28) -0.000003( 44) 13 H 0.000001( 13) -0.000004( 29) -0.000003( 45) 14 H 0.000007( 14) -0.000003( 30) -0.000005( 46) 15 H 0.000001( 15) 0.000000( 31) -0.000005( 47) 16 H -0.000014( 16) 0.000003( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000040690 RMS 0.000011834 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 --- 0.00044 0.00507 0.00840 0.01261 0.01513 Eigenvalues --- 0.02280 0.02315 0.03051 0.04791 0.05337 Eigenvalues --- 0.05605 0.06130 0.06548 0.06930 0.07295 Eigenvalues --- 0.08299 0.08373 0.10349 0.12938 0.15035 Eigenvalues --- 0.17498 0.18287 0.18966 0.19037 0.22778 Eigenvalues --- 0.24793 0.29663 0.37458 0.41949 0.54265 Eigenvalues --- 0.59786 0.68458 0.80423 0.83640 0.94650 Eigenvalues --- 1.00253 1.06243 1.08746 1.13544 1.26864 Eigenvalues --- 1.28559 1.40511 Angle between quadratic step and forces= 73.64 degrees. Linear search not attempted -- first point. TrRot= 0.000016 0.000008 -0.000002 -0.000001 0.000006 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.36271 -0.00001 0.00000 -0.00004 -0.00003 0.36268 Y1 -0.64755 0.00003 0.00000 -0.00009 -0.00008 -0.64763 Z1 -0.23457 -0.00001 0.00000 -0.00027 -0.00027 -0.23484 X2 2.70584 0.00000 0.00000 0.00002 0.00002 2.70586 Y2 -0.33053 -0.00001 0.00000 -0.00005 -0.00005 -0.33058 Z2 -1.45882 0.00000 0.00000 -0.00012 -0.00014 -1.45896 X3 3.72998 0.00000 0.00000 0.00000 0.00002 3.72999 Y3 2.05970 -0.00001 0.00000 -0.00001 -0.00001 2.05969 Z3 -1.84744 0.00000 0.00000 0.00017 0.00014 -1.84730 X4 2.42612 0.00000 0.00000 -0.00003 -0.00001 2.42611 Y4 4.19793 0.00000 0.00000 -0.00008 -0.00008 4.19785 Z4 -1.01571 0.00001 0.00000 0.00038 0.00036 -1.01535 X5 0.10170 0.00001 0.00000 -0.00020 -0.00017 0.10153 Y5 3.91662 0.00001 0.00000 -0.00018 -0.00017 3.91645 Z5 0.20121 0.00000 0.00000 0.00001 0.00000 0.20121 X6 -0.93321 0.00001 0.00000 -0.00021 -0.00018 -0.93339 Y6 1.52701 -0.00004 0.00000 -0.00026 -0.00025 1.52677 Z6 0.59558 0.00000 0.00000 -0.00026 -0.00026 0.59532 X7 -0.52612 0.00000 0.00000 0.00002 0.00003 -0.52609 Y7 -3.26000 0.00000 0.00000 -0.00010 -0.00009 -3.26009 Z7 0.06731 -0.00001 0.00000 -0.00020 -0.00020 0.06711 X8 -2.50898 -0.00004 0.00000 -0.00002 -0.00001 -2.50898 Y8 -4.25706 0.00001 0.00000 0.00019 0.00020 -4.25686 Z8 1.05550 0.00001 0.00000 0.00004 0.00005 1.05555 X9 -4.20724 0.00003 0.00000 0.00050 0.00052 -4.20672 Y9 -2.49224 0.00002 0.00000 0.00051 0.00053 -2.49171 Z9 2.07223 0.00000 0.00000 0.00017 0.00020 2.07243 X10 0.72876 0.00000 0.00000 0.00005 0.00005 0.72881 Y10 -4.70577 -0.00001 0.00000 -0.00027 -0.00026 -4.70603 Z10 -0.69388 0.00001 0.00000 0.00017 0.00016 -0.69372 X11 -5.54072 0.00001 0.00000 0.00045 0.00047 -5.54025 Y11 -3.57541 0.00000 0.00000 0.00071 0.00074 -3.57467 Z11 2.70986 0.00000 0.00000 0.00040 0.00043 2.71029 X12 3.72752 0.00000 0.00000 -0.00006 -0.00006 3.72746 Y12 -1.99094 0.00000 0.00000 0.00000 0.00000 -1.99095 Z12 -2.10945 0.00000 0.00000 -0.00035 -0.00038 -2.10983 X13 5.54043 0.00000 0.00000 0.00002 0.00003 5.54046 Y13 2.25502 0.00000 0.00000 0.00011 0.00010 2.25512 Z13 -2.79652 0.00000 0.00000 0.00021 0.00018 -2.79634 X14 3.21639 0.00001 0.00000 0.00006 0.00008 3.21648 Y14 6.06987 0.00000 0.00000 -0.00009 -0.00009 6.06978 Z14 -1.31378 -0.00001 0.00000 0.00053 0.00051 -1.31327 X15 -0.92053 0.00000 0.00000 -0.00039 -0.00035 -0.92087 Y15 5.57465 0.00000 0.00000 -0.00024 -0.00023 5.57442 Z15 0.85250 -0.00001 0.00000 -0.00015 -0.00015 0.85235 X16 -2.73318 -0.00001 0.00000 -0.00043 -0.00040 -2.73358 Y16 1.33080 0.00000 0.00000 -0.00027 -0.00025 1.33054 Z16 1.53950 0.00000 0.00000 -0.00066 -0.00064 1.53885 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.265555D-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||(Z)-Benzaldehyde oxime||0,1|C,0 .1919382138,-0.3426675373,-0.1241287357|C,1.431867115,-0.1749094152,-0 .7719730727|C,1.9738187713,1.0899481899,-0.9776229254|C,1.2838474435,2 .2214493877,-0.5374882213|C,0.0538159756,2.0725879795,0.1064754062|C,- 0.4938333111,0.8080601222,0.3151657888|C,-0.2784104722,-1.7251161211,0 .0356207014|N,-1.327692874,-2.2527415627,0.55854714|O,-2.2263758259,-1 .3188369148,1.0965783604|H,0.3856428189,-2.4901864403,-0.3671868137|H, -2.9320244866,-1.8920245045,1.4339971551|H,1.9725195093,-1.0535617941, -1.1162718526|H,2.9318709297,1.193302644,-1.4798541061|H,1.7020422143, 3.2120351917,-0.6952231518|H,-0.4871212321,2.9499790794,0.4511223444|H ,-1.4463354426,0.7042264468,0.8146659144||Version=x86-Win32-G03RevB.04 |State=1-A|HF=-400.8696041|RMSD=9.297e-009|RMSF=1.183e-005|Dipole=0.09 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File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 21:31:07 2010.