Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3152. 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; ------------ Benzonitrile ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.30257 -0.52982 -0.00001 C 1.10244 -0.52433 -0.00003 C 1.78739 0.68816 -0.00001 C 1.08145 1.89374 0.00004 C -0.31559 1.88912 0.00007 C -1.01181 0.68304 0.00004 H 1.64197 -1.46593 -0.00007 H 2.87345 0.69208 -0.00003 H 1.6202 2.83714 0.00006 H -0.86412 2.82648 0.0001 H -2.09694 0.66925 0.00006 C -1.01415 -1.7759 -0.00004 N -1.59107 -2.78616 -0.00006 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 -0.302571 -0.529823 -0.000013 2 6 0 1.102438 -0.524329 -0.000033 3 6 0 1.787395 0.688165 -0.000008 4 6 0 1.081451 1.893743 0.000041 5 6 0 -0.315595 1.889117 0.000065 6 6 0 -1.011807 0.683044 0.000040 7 1 0 1.641966 -1.465931 -0.000071 8 1 0 2.873446 0.692082 -0.000026 9 1 0 1.620196 2.837138 0.000060 10 1 0 -0.864115 2.826479 0.000103 11 1 0 -2.096940 0.669246 0.000058 12 6 0 -1.014153 -1.775898 -0.000040 13 7 0 -1.591072 -2.786161 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405020 0.000000 3 C 2.418977 1.392590 0.000000 4 C 2.790913 2.418164 1.397060 0.000000 5 C 2.418975 2.799203 2.421745 1.397054 0.000000 6 C 1.405014 2.434704 2.799206 2.418165 1.392596 7 H 2.158129 1.085220 2.158999 3.406110 3.884377 8 H 3.402960 2.148517 1.086058 2.157599 3.406299 9 H 3.877301 3.401108 2.155468 1.086388 2.155466 10 H 3.402954 3.885260 3.406302 2.157597 1.086058 11 H 2.158130 3.414768 3.884380 3.406107 2.158999 12 C 1.434939 2.458940 3.730988 4.225852 3.730994 13 N 2.598325 3.517226 4.846129 5.389238 4.846139 6 7 8 9 10 6 C 0.000000 7 H 3.414763 0.000000 8 H 3.885263 2.484666 0.000000 9 H 3.401112 4.303124 2.484330 0.000000 10 H 2.148517 4.970435 4.304069 2.484335 0.000000 11 H 1.085220 4.305623 4.970438 4.303122 2.484655 12 C 2.458943 2.674145 4.604819 5.312240 4.604821 13 N 3.517233 3.492211 5.659513 6.475626 5.659522 11 12 13 11 H 0.000000 12 C 2.674164 0.000000 13 N 3.492239 1.163386 0.000000 Stoichiometry C7H5N Framework group C1[X(C7H5N)] Deg. of freedom 33 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 0.610133 -0.000007 -0.000013 2 6 0 -0.091382 1.217350 -0.000033 3 6 0 -1.483957 1.210876 -0.000008 4 6 0 -2.180780 0.000003 0.000041 5 6 0 -1.483967 -1.210869 0.000065 6 6 0 -0.091387 -1.217354 0.000040 7 1 0 0.458734 2.152805 -0.000071 8 1 0 -2.025932 2.152038 -0.000026 9 1 0 -3.267168 0.000009 0.000060 10 1 0 -2.025942 -2.152031 0.000103 11 1 0 0.458713 -2.152819 0.000058 12 6 0 2.045072 -0.000003 -0.000040 13 7 0 3.208458 0.000002 -0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6509537 1.5408398 1.2107153 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.152983737285 -0.000013671121 -0.000024593463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.152983737285 -0.000013671121 -0.000024593463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.152983737285 -0.000013671121 -0.000024593463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.152983737285 -0.000013671121 -0.000024593463 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.172687260892 2.300458089652 -0.000061933128 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.172687260892 2.300458089652 -0.000061933128 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.172687260892 2.300458089652 -0.000061933128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.172687260892 2.300458089652 -0.000061933128 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.804272014660 2.288224911880 -0.000014879893 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 -2.804272014660 2.288224911880 -0.000014879893 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 -2.804272014660 2.288224911880 -0.000014879893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.804272014660 2.288224911880 -0.000014879893 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.121076780401 0.000006340876 0.000077479149 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 -4.121076780401 0.000006340876 0.000077479149 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 -4.121076780401 0.000006340876 0.000077479149 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.121076780401 0.000006340876 0.000077479149 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.804291503837 -2.288210056249 0.000122877363 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 -2.804291503837 -2.288210056249 0.000122877363 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 -2.804291503837 -2.288210056249 0.000122877363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.804291503837 -2.288210056249 0.000122877363 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.172695792607 -2.300466054851 0.000075420293 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 -0.172695792607 -2.300466054851 0.000075420293 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 -0.172695792607 -2.300466054851 0.000075420293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.172695792607 -2.300466054851 0.000075420293 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.866881440427 4.068211237459 -0.000133882561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.866881440427 4.068211237459 -0.000133882561 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.828455998886 4.066763336561 -0.000049414638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.828455998886 4.066763336561 -0.000049414638 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.174053096571 0.000017836310 0.000114302164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -6.174053096571 0.000017836310 0.000114302164 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.828475769166 -4.066748627756 0.000195474783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.828475769166 -4.066748627756 0.000195474783 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.866841288306 -4.068237558056 0.000110239442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.866841288306 -4.068237558056 0.000110239442 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.864626060732 -0.000005656517 -0.000075523472 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 3.864626060732 -0.000005656517 -0.000075523472 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 3.864626060732 -0.000005656517 -0.000075523472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.864626060732 -0.000005656517 -0.000075523472 0.8000000000D+00 0.1000000000D+01 Atom N13 Shell 39 S 6 bf 116 - 116 6.063106208882 0.000004336209 -0.000118542898 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 N13 Shell 40 SP 3 bf 117 - 120 6.063106208882 0.000004336209 -0.000118542898 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 N13 Shell 41 SP 1 bf 121 - 124 6.063106208882 0.000004336209 -0.000118542898 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N13 Shell 42 D 1 bf 125 - 130 6.063106208882 0.000004336209 -0.000118542898 0.8000000000D+00 0.1000000000D+01 There are 130 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. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1369228768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) 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) = -324.492215964 A.U. after 16 cycles Convg = 0.7931D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.11084640D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 32 vectors were produced by pass 5. 7 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 235 with in-core refinement. Isotropic polarizability for W= 0.000000 70.88 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) 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) The electronic state is 1-A. 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0.95501 0.98446 Alpha virt. eigenvalues -- 1.06420 1.10685 1.12482 1.16509 1.18570 Alpha virt. eigenvalues -- 1.22409 1.26637 1.32181 1.40684 1.41148 Alpha virt. eigenvalues -- 1.41994 1.43837 1.46651 1.48328 1.53636 Alpha virt. eigenvalues -- 1.54799 1.58894 1.74975 1.77922 1.79978 Alpha virt. eigenvalues -- 1.81447 1.87802 1.91492 1.94695 1.95475 Alpha virt. eigenvalues -- 1.97293 2.00888 2.03309 2.05868 2.11513 Alpha virt. eigenvalues -- 2.12427 2.13213 2.14290 2.26747 2.28244 Alpha virt. eigenvalues -- 2.28312 2.48072 2.49624 2.57034 2.62600 Alpha virt. eigenvalues -- 2.62624 2.70375 2.70858 2.71264 2.79746 Alpha virt. eigenvalues -- 2.82275 2.86016 3.14207 3.25360 3.43081 Alpha virt. eigenvalues -- 4.03275 4.06632 4.08988 4.14454 4.28483 Alpha virt. eigenvalues -- 4.30007 4.48848 4.76331 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.33549 -10.24217 -10.22855 -10.22102 -10.22102 1 1 C 1S 0.00003 0.99260 -0.01460 -0.00028 -0.01731 2 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0.00000 125 4XX -0.00021 -0.00022 0.00000 0.00000 0.00000 126 4YY 0.00011 0.00004 0.00000 0.00000 0.00000 127 4ZZ 0.00004 0.00011 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00062 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00061 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 N 1S 2.07594 117 2S -0.03212 0.43752 118 2PX 0.00000 0.00000 0.59347 119 2PY 0.00000 0.00000 0.00000 0.42125 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.43370 121 3S -0.04623 0.44559 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.17887 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.12482 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.13194 125 4XX -0.00030 -0.01163 0.00000 0.00000 0.00000 126 4YY -0.00051 -0.00840 0.00000 0.00000 0.00000 127 4ZZ -0.00050 -0.00857 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.76630 122 3PX 0.00000 0.20174 123 3PY 0.00000 0.00000 0.13784 124 3PZ 0.00000 0.00000 0.00000 0.15085 125 4XX -0.01715 0.00000 0.00000 0.00000 0.00456 126 4YY -0.01091 0.00000 0.00000 0.00000 -0.00024 127 4ZZ -0.01115 0.00000 0.00000 0.00000 -0.00024 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00101 127 4ZZ 0.00034 0.00103 128 4XY 0.00000 0.00000 0.00230 129 4XZ 0.00000 0.00000 0.00000 0.00227 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.71204 3 2PX 0.70486 4 2PY 0.78032 5 2PZ 0.61634 6 3S 0.42001 7 3PX 0.13647 8 3PY 0.09386 9 3PZ 0.41238 10 4XX 0.00431 11 4YY 0.00283 12 4ZZ -0.02409 13 4XY 0.01322 14 4XZ 0.00476 15 4YZ 0.00656 16 2 C 1S 1.99191 17 2S 0.71433 18 2PX 0.76533 19 2PY 0.75011 20 2PZ 0.55671 21 3S 0.51754 22 3PX 0.19528 23 3PY 0.21778 24 3PZ 0.41425 25 4XX 0.00307 26 4YY 0.00920 27 4ZZ -0.02448 28 4XY 0.01409 29 4XZ 0.00530 30 4YZ 0.00310 31 3 C 1S 1.99189 32 2S 0.71194 33 2PX 0.75888 34 2PY 0.75807 35 2PZ 0.56146 36 3S 0.51937 37 3PX 0.18645 38 3PY 0.21475 39 3PZ 0.42101 40 4XX 0.00272 41 4YY 0.00992 42 4ZZ -0.02434 43 4XY 0.01348 44 4XZ 0.00491 45 4YZ 0.00299 46 4 C 1S 1.99190 47 2S 0.71425 48 2PX 0.75696 49 2PY 0.76307 50 2PZ 0.55051 51 3S 0.51558 52 3PX 0.23015 53 3PY 0.17076 54 3PZ 0.41282 55 4XX 0.01483 56 4YY 0.00049 57 4ZZ -0.02432 58 4XY 0.01070 59 4XZ 0.00203 60 4YZ 0.00602 61 5 C 1S 1.99189 62 2S 0.71194 63 2PX 0.75888 64 2PY 0.75808 65 2PZ 0.56146 66 3S 0.51937 67 3PX 0.18646 68 3PY 0.21475 69 3PZ 0.42101 70 4XX 0.00272 71 4YY 0.00992 72 4ZZ -0.02434 73 4XY 0.01348 74 4XZ 0.00491 75 4YZ 0.00299 76 6 C 1S 1.99191 77 2S 0.71433 78 2PX 0.76533 79 2PY 0.75011 80 2PZ 0.55671 81 3S 0.51754 82 3PX 0.19528 83 3PY 0.21778 84 3PZ 0.41425 85 4XX 0.00307 86 4YY 0.00920 87 4ZZ -0.02448 88 4XY 0.01408 89 4XZ 0.00530 90 4YZ 0.00310 91 7 H 1S 0.53008 92 2S 0.30940 93 8 H 1S 0.53168 94 2S 0.32078 95 9 H 1S 0.53209 96 2S 0.32205 97 10 H 1S 0.53168 98 2S 0.32078 99 11 H 1S 0.53008 100 2S 0.30940 101 12 C 1S 1.99229 102 2S 0.73158 103 2PX 0.82115 104 2PY 0.59223 105 2PZ 0.59299 106 3S 0.38082 107 3PX -0.04420 108 3PY 0.35321 109 3PZ 0.34735 110 4XX 0.01753 111 4YY -0.02677 112 4ZZ -0.02739 113 4XY 0.01344 114 4XZ 0.01580 115 4YZ 0.00005 116 13 N 1S 1.99283 117 2S 0.84693 118 2PX 0.94020 119 2PY 0.65143 120 2PZ 0.66601 121 3S 1.11812 122 3PX 0.46697 123 3PY 0.40397 124 3PZ 0.41359 125 4XX -0.01089 126 4YY -0.01969 127 4ZZ -0.02009 128 4XY 0.01371 129 4XZ 0.01332 130 4YZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825287 0.537199 -0.018894 -0.032898 -0.018894 0.537203 2 C 0.537199 4.909025 0.522473 -0.036480 -0.045926 -0.043358 3 C -0.018894 0.522473 4.868050 0.544102 -0.023377 -0.045926 4 C -0.032898 -0.036480 0.544102 4.843739 0.544107 -0.036480 5 C -0.018894 -0.045926 -0.023377 0.544107 4.868049 0.522468 6 C 0.537203 -0.043358 -0.045926 -0.036480 0.522468 4.909028 7 H -0.041233 0.361731 -0.041142 0.004478 0.000274 0.005066 8 H 0.003759 -0.038626 0.360285 -0.040994 0.004298 0.000824 9 H 0.000514 0.004728 -0.041911 0.361612 -0.041911 0.004728 10 H 0.003759 0.000824 0.004298 -0.040994 0.360285 -0.038626 11 H -0.041233 0.005066 0.000274 0.004478 -0.041142 0.361731 12 C 0.217380 -0.042887 0.005352 0.001069 0.005351 -0.042888 13 N -0.096253 -0.000245 -0.000079 0.000013 -0.000079 -0.000244 7 8 9 10 11 12 1 C -0.041233 0.003759 0.000514 0.003759 -0.041233 0.217380 2 C 0.361731 -0.038626 0.004728 0.000824 0.005066 -0.042887 3 C -0.041142 0.360285 -0.041911 0.004298 0.000274 0.005352 4 C 0.004478 -0.040994 0.361612 -0.040994 0.004478 0.001069 5 C 0.000274 0.004298 -0.041911 0.360285 -0.041142 0.005351 6 C 0.005066 0.000824 0.004728 -0.038626 0.361731 -0.042888 7 H 0.562212 -0.005205 -0.000157 0.000015 -0.000147 -0.006948 8 H -0.005205 0.573823 -0.005338 -0.000173 0.000015 -0.000212 9 H -0.000157 -0.005338 0.577370 -0.005338 -0.000157 0.000004 10 H 0.000015 -0.000173 -0.005338 0.573823 -0.005205 -0.000212 11 H -0.000147 0.000015 -0.000157 -0.005205 0.562212 -0.006948 12 C -0.006948 -0.000212 0.000004 -0.000212 -0.006948 4.755797 13 N 0.000535 0.000000 0.000000 0.000000 0.000535 0.875222 13 1 C -0.096253 2 C -0.000245 3 C -0.000079 4 C 0.000013 5 C -0.000079 6 C -0.000244 7 H 0.000535 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000535 12 C 0.875222 13 N 6.697006 Mulliken atomic charges: 1 1 C 0.124306 2 C -0.133524 3 C -0.133503 4 C -0.115749 5 C -0.133503 6 C -0.133525 7 H 0.160521 8 H 0.147544 9 H 0.145857 10 H 0.147544 11 H 0.160521 12 C 0.239922 13 N -0.476410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124306 2 C 0.026997 3 C 0.014041 4 C 0.030107 5 C 0.014041 6 C 0.026996 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.239922 13 N -0.476410 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.043649 2 C -0.003717 3 C -0.037521 4 C 0.016368 5 C -0.037523 6 C -0.003714 7 H 0.047671 8 H 0.027742 9 H 0.027493 10 H 0.027742 11 H 0.047671 12 C 0.196616 13 N -0.352476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043649 2 C 0.043954 3 C -0.009779 4 C 0.043860 5 C -0.009781 6 C 0.043957 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.196616 13 N -0.352476 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.4571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5605 Y= 0.0000 Z= 0.0001 Tot= 4.5605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2412 YY= -38.8883 ZZ= -47.7230 XY= 0.0000 XZ= 0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9570 YY= 8.3959 ZZ= -0.4388 XY= 0.0000 XZ= 0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.7268 YYY= -0.0001 ZZZ= -0.0002 XYY= -3.4152 XXY= 0.0000 XXZ= 0.0015 XZZ= 2.8822 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.3754 YYYY= -266.6841 ZZZZ= -47.8560 XXXY= -0.0005 XXXZ= 0.0111 YYYX= 0.0000 YYYZ= 0.0024 ZZZX= 0.0086 ZZZY= 0.0042 XXYY= -185.5887 XXZZ= -163.6372 YYZZ= -62.4358 XXYZ= 0.0007 YYXZ= 0.0024 ZZXY= 0.0000 N-N= 2.991369228768D+02 E-N=-1.349997165149D+03 KE= 3.213386036283D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.33549 21.96291 2 (A)--O -10.24217 15.88099 3 (A)--O -10.22855 15.87605 4 (A)--O -10.22102 15.87953 5 (A)--O -10.22102 15.88074 6 (A)--O -10.21723 15.87789 7 (A)--O -10.21514 15.88034 8 (A)--O -10.21507 15.88419 9 (A)--O -0.90681 2.09510 10 (A)--O -0.87755 1.66479 11 (A)--O -0.78510 1.65659 12 (A)--O -0.77171 1.60752 13 (A)--O -0.65435 1.58727 14 (A)--O -0.63131 1.45672 15 (A)--O -0.56634 1.19805 16 (A)--O -0.50879 1.37172 17 (A)--O -0.47866 1.41850 18 (A)--O -0.46046 1.31287 19 (A)--O -0.44690 1.21587 20 (A)--O -0.40478 0.98396 21 (A)--O -0.38583 1.53146 22 (A)--O -0.37487 1.37468 23 (A)--O -0.35662 1.93940 24 (A)--O -0.34734 1.23463 25 (A)--O -0.32995 1.48941 26 (A)--O -0.27629 1.12556 27 (A)--O -0.26684 1.28255 28 (A)--V -0.05184 1.44420 29 (A)--V -0.02459 1.36136 30 (A)--V 0.03672 1.77150 31 (A)--V 0.07238 0.98509 32 (A)--V 0.07774 1.69371 33 (A)--V 0.12502 0.96783 34 (A)--V 0.13151 1.07556 35 (A)--V 0.16388 1.22820 36 (A)--V 0.16523 1.80209 37 (A)--V 0.17594 1.20149 38 (A)--V 0.19969 1.81975 39 (A)--V 0.27900 1.58433 40 (A)--V 0.28180 1.48187 41 (A)--V 0.29327 1.77246 42 (A)--V 0.32861 1.75445 43 (A)--V 0.38212 1.81645 44 (A)--V 0.44345 1.68818 45 (A)--V 0.49329 1.97862 46 (A)--V 0.51503 2.55977 47 (A)--V 0.52767 2.18372 48 (A)--V 0.53760 2.01760 49 (A)--V 0.53997 2.00211 50 (A)--V 0.56833 2.32084 51 (A)--V 0.57527 2.02949 52 (A)--V 0.58451 1.82457 53 (A)--V 0.59477 2.10542 54 (A)--V 0.59949 1.94463 55 (A)--V 0.61716 2.40303 56 (A)--V 0.62400 2.12010 57 (A)--V 0.64060 2.19307 58 (A)--V 0.66962 1.76952 59 (A)--V 0.68817 2.22844 60 (A)--V 0.72016 2.25954 61 (A)--V 0.75348 2.21080 62 (A)--V 0.79504 2.75026 63 (A)--V 0.81736 2.73524 64 (A)--V 0.81875 2.72587 65 (A)--V 0.84070 2.60638 66 (A)--V 0.84765 2.56681 67 (A)--V 0.87485 2.38371 68 (A)--V 0.87771 2.69890 69 (A)--V 0.88953 2.59957 70 (A)--V 0.93303 2.52846 71 (A)--V 0.95501 3.05483 72 (A)--V 0.98446 2.52945 73 (A)--V 1.06420 2.32056 74 (A)--V 1.10685 2.29488 75 (A)--V 1.12482 2.76338 76 (A)--V 1.16509 2.46893 77 (A)--V 1.18570 2.45268 78 (A)--V 1.22409 2.39105 79 (A)--V 1.26637 2.67343 80 (A)--V 1.32181 2.53073 81 (A)--V 1.40684 2.56611 82 (A)--V 1.41148 2.60854 83 (A)--V 1.41994 2.52690 84 (A)--V 1.43837 2.62694 85 (A)--V 1.46651 2.67198 86 (A)--V 1.48328 2.68820 87 (A)--V 1.53636 2.64292 88 (A)--V 1.54799 2.64293 89 (A)--V 1.58894 2.72538 90 (A)--V 1.74975 3.11614 91 (A)--V 1.77922 3.21723 92 (A)--V 1.79978 3.05345 93 (A)--V 1.81447 3.19008 94 (A)--V 1.87802 3.07633 95 (A)--V 1.91492 3.40254 96 (A)--V 1.94695 3.48537 97 (A)--V 1.95475 3.05612 98 (A)--V 1.97293 3.16506 99 (A)--V 2.00888 3.42669 100 (A)--V 2.03309 3.63594 101 (A)--V 2.05868 3.63867 102 (A)--V 2.11513 3.36263 103 (A)--V 2.12427 3.34177 104 (A)--V 2.13213 3.57922 105 (A)--V 2.14290 3.54859 106 (A)--V 2.26747 3.52261 107 (A)--V 2.28244 3.56646 108 (A)--V 2.28312 3.55263 109 (A)--V 2.48072 3.96211 110 (A)--V 2.49624 4.00101 111 (A)--V 2.57034 4.13930 112 (A)--V 2.62600 4.44014 113 (A)--V 2.62624 3.92948 114 (A)--V 2.70375 4.55121 115 (A)--V 2.70858 4.51652 116 (A)--V 2.71264 4.22846 117 (A)--V 2.79746 4.15810 118 (A)--V 2.82275 4.75885 119 (A)--V 2.86016 4.63329 120 (A)--V 3.14207 4.92347 121 (A)--V 3.25360 5.89855 122 (A)--V 3.43081 5.78921 123 (A)--V 4.03275 10.20297 124 (A)--V 4.06632 10.17760 125 (A)--V 4.08988 10.19364 126 (A)--V 4.14454 10.19326 127 (A)--V 4.28483 10.48900 128 (A)--V 4.30007 10.14171 129 (A)--V 4.48848 10.23317 130 (A)--V 4.76331 10.43470 Total kinetic energy from orbitals= 3.213386036283D+02 Exact polarizability: 111.261 0.000 74.794 -0.002 -0.001 26.589 Approx polarizability: 190.904 0.000 126.370 -0.003 -0.003 39.811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164013 -0.000293462 0.000000698 2 6 0.000128186 0.000142751 -0.000000480 3 6 -0.000081709 -0.000021584 0.000000169 4 6 0.000001340 -0.000003201 -0.000000058 5 6 0.000017844 -0.000083559 0.000000083 6 6 0.000058078 0.000188536 -0.000000397 7 1 -0.000028271 -0.000046047 0.000000002 8 1 0.000022116 -0.000002673 0.000000041 9 1 0.000002351 0.000004483 -0.000000012 10 1 -0.000013014 0.000017929 0.000000045 11 1 -0.000025328 -0.000048630 -0.000000025 12 6 0.000037995 0.000067710 -0.000000089 13 7 0.000044424 0.000077747 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293462 RMS 0.000075818 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000164( 1) -0.000293( 14) 0.000001( 27) 2 C 0.000128( 2) 0.000143( 15) 0.000000( 28) 3 C -0.000082( 3) -0.000022( 16) 0.000000( 29) 4 C 0.000001( 4) -0.000003( 17) 0.000000( 30) 5 C 0.000018( 5) -0.000084( 18) 0.000000( 31) 6 C 0.000058( 6) 0.000189( 19) 0.000000( 32) 7 H -0.000028( 7) -0.000046( 20) 0.000000( 33) 8 H 0.000022( 8) -0.000003( 21) 0.000000( 34) 9 H 0.000002( 9) 0.000004( 22) 0.000000( 35) 10 H -0.000013( 10) 0.000018( 23) 0.000000( 36) 11 H -0.000025( 11) -0.000049( 24) 0.000000( 37) 12 C 0.000038( 12) 0.000068( 25) 0.000000( 38) 13 N 0.000044( 13) 0.000078( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000293462 RMS 0.000075818 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. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1369228768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 The nuclear repulsion energy is now 299.1369228768 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) = -324.495805264 A.U. after 10 cycles Convg = 0.9210D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.11081861D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33940 -10.24194 -10.23334 -10.22039 -10.22039 Alpha occ. eigenvalues -- -10.21432 -10.21272 -10.21263 -0.91047 -0.87713 Alpha occ. eigenvalues -- -0.78408 -0.77019 -0.65348 -0.62979 -0.56525 Alpha occ. eigenvalues -- -0.50700 -0.47733 -0.45852 -0.44530 -0.40498 Alpha occ. eigenvalues -- -0.38456 -0.37361 -0.36121 -0.34916 -0.33402 Alpha occ. eigenvalues -- -0.27469 -0.26671 Alpha virt. eigenvalues -- -0.05178 -0.02290 0.03265 0.07490 0.07682 Alpha virt. eigenvalues -- 0.12701 0.13402 0.16490 0.16927 0.17797 Alpha virt. eigenvalues -- 0.19892 0.28018 0.28434 0.29385 0.33007 Alpha virt. eigenvalues -- 0.37976 0.44339 0.49346 0.51630 0.52972 Alpha virt. eigenvalues -- 0.53909 0.53983 0.57004 0.57688 0.58433 Alpha virt. eigenvalues -- 0.59725 0.60030 0.61640 0.62494 0.64249 Alpha virt. eigenvalues -- 0.66232 0.68864 0.71675 0.75392 0.79514 Alpha virt. eigenvalues -- 0.82079 0.82221 0.83518 0.84936 0.87072 Alpha virt. eigenvalues -- 0.87754 0.89389 0.93630 0.95440 0.98490 Alpha virt. eigenvalues -- 1.06592 1.10886 1.12485 1.16635 1.18525 Alpha virt. eigenvalues -- 1.22546 1.26560 1.32003 1.40833 1.41323 Alpha virt. eigenvalues -- 1.42172 1.43909 1.46874 1.48505 1.53243 Alpha virt. eigenvalues -- 1.54409 1.58472 1.74628 1.78065 1.79767 Alpha virt. eigenvalues -- 1.81517 1.87983 1.91678 1.94851 1.95016 Alpha virt. eigenvalues -- 1.96973 2.00820 2.03401 2.05923 2.11538 Alpha virt. eigenvalues -- 2.12580 2.13326 2.14433 2.26887 2.28375 Alpha virt. eigenvalues -- 2.28464 2.47911 2.49732 2.57188 2.62637 Alpha virt. eigenvalues -- 2.62778 2.70525 2.71009 2.71385 2.79379 Alpha virt. eigenvalues -- 2.81841 2.86143 3.14124 3.25213 3.43069 Alpha virt. eigenvalues -- 4.03075 4.06847 4.09143 4.14297 4.28352 Alpha virt. eigenvalues -- 4.30170 4.48862 4.76286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835716 0.535478 -0.018805 -0.033093 -0.018805 0.535482 2 C 0.535478 4.910743 0.523065 -0.036457 -0.045847 -0.043115 3 C -0.018805 0.523065 4.865468 0.543779 -0.023777 -0.045847 4 C -0.033093 -0.036457 0.543779 4.839530 0.543784 -0.036457 5 C -0.018805 -0.045847 -0.023777 0.543784 4.865467 0.523060 6 C 0.535482 -0.043115 -0.045847 -0.036457 0.523060 4.910746 7 H -0.042905 0.361663 -0.040758 0.004520 0.000265 0.005064 8 H 0.003750 -0.038878 0.361103 -0.039545 0.004249 0.000824 9 H 0.000529 0.004623 -0.040632 0.362876 -0.040632 0.004623 10 H 0.003750 0.000824 0.004249 -0.039545 0.361103 -0.038878 11 H -0.042904 0.005064 0.000265 0.004520 -0.040758 0.361663 12 C 0.217490 -0.042913 0.005301 0.001032 0.005301 -0.042913 13 N -0.098050 -0.000234 -0.000081 0.000013 -0.000081 -0.000234 7 8 9 10 11 12 1 C -0.042905 0.003750 0.000529 0.003750 -0.042904 0.217490 2 C 0.361663 -0.038878 0.004623 0.000824 0.005064 -0.042913 3 C -0.040758 0.361103 -0.040632 0.004249 0.000265 0.005301 4 C 0.004520 -0.039545 0.362876 -0.039545 0.004520 0.001032 5 C 0.000265 0.004249 -0.040632 0.361103 -0.040758 0.005301 6 C 0.005064 0.000824 0.004623 -0.038878 0.361663 -0.042913 7 H 0.567892 -0.005203 -0.000155 0.000015 -0.000149 -0.007066 8 H -0.005203 0.565396 -0.005158 -0.000170 0.000015 -0.000208 9 H -0.000155 -0.005158 0.561429 -0.005158 -0.000155 0.000004 10 H 0.000015 -0.000170 -0.005158 0.565396 -0.005203 -0.000208 11 H -0.000149 0.000015 -0.000155 -0.005203 0.567892 -0.007066 12 C -0.007066 -0.000208 0.000004 -0.000208 -0.007066 4.750107 13 N 0.000533 0.000000 0.000000 0.000000 0.000533 0.882481 13 1 C -0.098050 2 C -0.000234 3 C -0.000081 4 C 0.000013 5 C -0.000081 6 C -0.000234 7 H 0.000533 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000533 12 C 0.882481 13 N 6.704524 Mulliken atomic charges: 1 1 C 0.122368 2 C -0.134016 3 C -0.133329 4 C -0.114957 5 C -0.133328 6 C -0.134017 7 H 0.156284 8 H 0.153824 9 H 0.157806 10 H 0.153823 11 H 0.156285 12 C 0.238660 13 N -0.489403 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.122368 2 C 0.022269 3 C 0.020495 4 C 0.042849 5 C 0.020495 6 C 0.022268 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.238660 13 N -0.489403 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.019047 2 C 0.002147 3 C -0.041389 4 C 0.023554 5 C -0.041391 6 C 0.002151 7 H 0.044506 8 H 0.033046 9 H 0.037576 10 H 0.033046 11 H 0.044506 12 C 0.230087 13 N -0.386885 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019047 2 C 0.046653 3 C -0.008342 4 C 0.061130 5 C -0.008345 6 C 0.046657 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.230087 13 N -0.386885 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.4708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0950 Y= 0.0000 Z= 0.0001 Tot= 5.0950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3368 YY= -38.8165 ZZ= -47.7175 XY= 0.0000 XZ= 0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0465 YY= 8.4737 ZZ= -0.4272 XY= 0.0000 XZ= 0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -77.3535 YYY= -0.0001 ZZZ= -0.0002 XYY= -4.1529 XXY= 0.0000 XXZ= 0.0016 XZZ= 2.5712 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.6258 YYYY= -266.1700 ZZZZ= -47.8387 XXXY= -0.0005 XXXZ= 0.0112 YYYX= 0.0000 YYYZ= 0.0024 ZZZX= 0.0086 ZZZY= 0.0042 XXYY= -184.7516 XXZZ= -163.6529 YYZZ= -62.3976 XXYZ= 0.0006 YYXZ= 0.0024 ZZXY= 0.0000 N-N= 2.991369228768D+02 E-N=-1.350010660556D+03 KE= 3.213383026580D+02 Exact polarizability: 111.329 0.000 74.741 -0.002 -0.001 26.583 Approx polarizability: 191.091 0.000 126.299 -0.003 -0.003 39.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434848 0.000003111 0.000000690 2 6 -0.000253321 0.000135254 -0.000000477 3 6 0.000208683 0.000226847 0.000000162 4 6 -0.000245716 0.000002759 -0.000000052 5 6 0.000213139 -0.000230178 0.000000093 6 6 -0.000258327 -0.000137796 -0.000000389 7 1 -0.000013759 0.000096022 -0.000000005 8 1 -0.000046524 -0.000111748 0.000000042 9 1 0.000155824 -0.000000183 -0.000000018 10 1 -0.000046993 0.000112089 0.000000037 11 1 -0.000012980 -0.000095616 -0.000000025 12 6 -0.000947186 -0.000000584 -0.000000074 13 7 0.000812311 0.000000024 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947186 RMS 0.000239686 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. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1369228768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 The nuclear repulsion energy is now 299.1369228768 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) = -324.489024007 A.U. after 10 cycles Convg = 0.9069D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.11085682D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 70.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33161 -10.24243 -10.22376 -10.22168 -10.22167 Alpha occ. eigenvalues -- -10.22018 -10.21758 -10.21752 -0.90348 -0.87773 Alpha occ. eigenvalues -- -0.78613 -0.77328 -0.65528 -0.63286 -0.56747 Alpha occ. eigenvalues -- -0.51064 -0.48003 -0.46238 -0.44856 -0.40484 Alpha occ. eigenvalues -- -0.38758 -0.37622 -0.35150 -0.34550 -0.32576 Alpha occ. eigenvalues -- -0.27792 -0.26682 Alpha virt. eigenvalues -- -0.05200 -0.02629 0.04075 0.06930 0.07857 Alpha virt. eigenvalues -- 0.12265 0.12918 0.15847 0.16572 0.17426 Alpha virt. eigenvalues -- 0.20060 0.27767 0.27918 0.29286 0.32714 Alpha virt. eigenvalues -- 0.38451 0.44345 0.49281 0.51370 0.52561 Alpha virt. eigenvalues -- 0.53606 0.54020 0.56654 0.57358 0.58324 Alpha virt. eigenvalues -- 0.59228 0.60020 0.61794 0.62302 0.63877 Alpha virt. eigenvalues -- 0.67700 0.68777 0.72359 0.75312 0.79480 Alpha virt. eigenvalues -- 0.81252 0.81633 0.84628 0.84629 0.87781 Alpha virt. eigenvalues -- 0.87881 0.88528 0.92987 0.95564 0.98406 Alpha virt. eigenvalues -- 1.06240 1.10486 1.12474 1.16393 1.18614 Alpha virt. eigenvalues -- 1.22267 1.26718 1.32353 1.40531 1.40971 Alpha virt. eigenvalues -- 1.41815 1.43756 1.46426 1.48150 1.54034 Alpha virt. eigenvalues -- 1.55190 1.59315 1.75320 1.77774 1.80186 Alpha virt. eigenvalues -- 1.81371 1.87620 1.91307 1.94538 1.95933 Alpha virt. eigenvalues -- 1.97599 2.00963 2.03215 2.05817 2.11483 Alpha virt. eigenvalues -- 2.12271 2.13102 2.14146 2.26608 2.28111 Alpha virt. eigenvalues -- 2.28158 2.48229 2.49510 2.56881 2.62468 Alpha virt. eigenvalues -- 2.62557 2.70223 2.70706 2.71138 2.80113 Alpha virt. eigenvalues -- 2.82717 2.85887 3.14292 3.25501 3.43098 Alpha virt. eigenvalues -- 4.03460 4.06411 4.08831 4.14617 4.28615 Alpha virt. eigenvalues -- 4.29843 4.48833 4.76378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815107 0.538783 -0.018987 -0.032703 -0.018987 0.538786 2 C 0.538783 4.907564 0.521771 -0.036519 -0.045990 -0.043632 3 C -0.018987 0.521771 4.870836 0.544366 -0.022976 -0.045990 4 C -0.032703 -0.036519 0.544366 4.848299 0.544371 -0.036519 5 C -0.018987 -0.045990 -0.022976 0.544371 4.870835 0.521766 6 C 0.538786 -0.043632 -0.045990 -0.036519 0.521766 4.907566 7 H -0.039591 0.361773 -0.041509 0.004435 0.000283 0.005067 8 H 0.003768 -0.038355 0.359391 -0.042482 0.004348 0.000823 9 H 0.000497 0.004837 -0.043231 0.360081 -0.043231 0.004837 10 H 0.003768 0.000823 0.004348 -0.042482 0.359391 -0.038355 11 H -0.039591 0.005067 0.000283 0.004435 -0.041509 0.361773 12 C 0.217415 -0.042859 0.005399 0.001106 0.005399 -0.042859 13 N -0.094515 -0.000255 -0.000077 0.000013 -0.000077 -0.000255 7 8 9 10 11 12 1 C -0.039591 0.003768 0.000497 0.003768 -0.039591 0.217415 2 C 0.361773 -0.038355 0.004837 0.000823 0.005067 -0.042859 3 C -0.041509 0.359391 -0.043231 0.004348 0.000283 0.005399 4 C 0.004435 -0.042482 0.360081 -0.042482 0.004435 0.001106 5 C 0.000283 0.004348 -0.043231 0.359391 -0.041509 0.005399 6 C 0.005067 0.000823 0.004837 -0.038355 0.361773 -0.042859 7 H 0.556583 -0.005208 -0.000159 0.000016 -0.000145 -0.006832 8 H -0.005208 0.582388 -0.005525 -0.000177 0.000016 -0.000215 9 H -0.000159 -0.005525 0.593848 -0.005525 -0.000159 0.000003 10 H 0.000016 -0.000177 -0.005525 0.582389 -0.005208 -0.000215 11 H -0.000145 0.000016 -0.000159 -0.005208 0.556583 -0.006832 12 C -0.006832 -0.000215 0.000003 -0.000215 -0.006832 4.761858 13 N 0.000538 0.000000 0.000000 0.000000 0.000538 0.867476 13 1 C -0.094515 2 C -0.000255 3 C -0.000077 4 C 0.000013 5 C -0.000077 6 C -0.000255 7 H 0.000538 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000538 12 C 0.867476 13 N 6.690049 Mulliken atomic charges: 1 1 C 0.126250 2 C -0.133007 3 C -0.133623 4 C -0.116400 5 C -0.133623 6 C -0.133008 7 H 0.164749 8 H 0.141230 9 H 0.133728 10 H 0.141230 11 H 0.164749 12 C 0.241156 13 N -0.463432 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126250 2 C 0.031742 3 C 0.007607 4 C 0.017329 5 C 0.007607 6 C 0.031741 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.241156 13 N -0.463432 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068365 2 C -0.009558 3 C -0.033648 4 C 0.009273 5 C -0.033650 6 C -0.009555 7 H 0.050842 8 H 0.022440 9 H 0.017301 10 H 0.022440 11 H 0.050842 12 C 0.163111 13 N -0.318202 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068365 2 C 0.041284 3 C -0.011208 4 C 0.026574 5 C -0.011210 6 C 0.041287 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.163111 13 N -0.318202 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.4498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0261 Y= 0.0000 Z= 0.0001 Tot= 4.0261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1524 YY= -38.9610 ZZ= -47.7291 XY= 0.0000 XZ= 0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8716 YY= 8.3198 ZZ= -0.4482 XY= 0.0000 XZ= 0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.0935 YYY= -0.0001 ZZZ= -0.0002 XYY= -2.6761 XXY= 0.0000 XXZ= 0.0014 XZZ= 3.1929 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1055.2706 YYYY= -267.2083 ZZZZ= -47.8744 XXXY= -0.0004 XXXZ= 0.0110 YYYX= 0.0000 YYYZ= 0.0024 ZZZX= 0.0086 ZZZY= 0.0042 XXYY= -186.4365 XXZZ= -163.6280 YYZZ= -62.4754 XXYZ= 0.0007 YYXZ= 0.0024 ZZXY= 0.0000 N-N= 2.991369228768D+02 E-N=-1.349983149252D+03 KE= 3.213388984913D+02 Exact polarizability: 111.258 0.000 74.843 -0.002 -0.001 26.596 Approx polarizability: 190.879 0.000 126.438 -0.003 -0.003 39.825 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363240 0.000003095 0.000000704 2 6 -0.000156840 -0.000021839 -0.000000483 3 6 -0.000066752 -0.000331473 0.000000175 4 6 0.000232179 0.000002743 -0.000000065 5 6 -0.000062307 0.000328168 0.000000072 6 6 -0.000161819 0.000019304 -0.000000403 7 1 0.000127866 -0.000095422 0.000000009 8 1 0.000017442 0.000161898 0.000000041 9 1 -0.000211030 -0.000000179 -0.000000004 10 1 0.000016971 -0.000161561 0.000000052 11 1 0.000128652 0.000095827 -0.000000024 12 6 0.000619436 -0.000000583 -0.000000100 13 7 -0.000847039 0.000000021 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847039 RMS 0.000209591 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. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1369228768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 The nuclear repulsion energy is now 299.1369228768 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) = -324.492349517 A.U. after 9 cycles Convg = 0.8592D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.11099351D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33550 -10.24218 -10.22856 -10.22233 -10.21973 Alpha occ. eigenvalues -- -10.21728 -10.21643 -10.21376 -0.90682 -0.87757 Alpha occ. eigenvalues -- -0.78512 -0.77172 -0.65437 -0.63133 -0.56637 Alpha occ. eigenvalues -- -0.50881 -0.47868 -0.46050 -0.44689 -0.40480 Alpha occ. eigenvalues -- -0.38581 -0.37483 -0.35663 -0.34736 -0.32995 Alpha occ. eigenvalues -- -0.27628 -0.26685 Alpha virt. eigenvalues -- -0.05184 -0.02461 0.03671 0.07198 0.07774 Alpha virt. eigenvalues -- 0.12508 0.13134 0.16329 0.16523 0.17671 Alpha virt. eigenvalues -- 0.19988 0.27885 0.28192 0.29328 0.32865 Alpha virt. eigenvalues -- 0.38211 0.44346 0.49325 0.51499 0.52765 Alpha virt. eigenvalues -- 0.53759 0.53994 0.56821 0.57527 0.58437 Alpha virt. eigenvalues -- 0.59504 0.59948 0.61718 0.62400 0.64058 Alpha virt. eigenvalues -- 0.66960 0.68821 0.72017 0.75350 0.79459 Alpha virt. eigenvalues -- 0.81700 0.81934 0.84070 0.84763 0.87464 Alpha virt. eigenvalues -- 0.87791 0.88971 0.93300 0.95504 0.98448 Alpha virt. eigenvalues -- 1.06421 1.10678 1.12484 1.16508 1.18574 Alpha virt. eigenvalues -- 1.22407 1.26636 1.32180 1.40684 1.41145 Alpha virt. eigenvalues -- 1.41994 1.43835 1.46650 1.48329 1.53635 Alpha virt. eigenvalues -- 1.54799 1.58894 1.74975 1.77920 1.79977 Alpha virt. eigenvalues -- 1.81445 1.87802 1.91490 1.94696 1.95475 Alpha virt. eigenvalues -- 1.97293 2.00888 2.03308 2.05867 2.11512 Alpha virt. eigenvalues -- 2.12425 2.13212 2.14290 2.26746 2.28244 Alpha virt. eigenvalues -- 2.28311 2.48070 2.49625 2.57033 2.62599 Alpha virt. eigenvalues -- 2.62623 2.70374 2.70857 2.71264 2.79745 Alpha virt. eigenvalues -- 2.82274 2.86016 3.14207 3.25359 3.43081 Alpha virt. eigenvalues -- 4.03274 4.06626 4.08992 4.14453 4.28483 Alpha virt. eigenvalues -- 4.30006 4.48847 4.76330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825408 0.537414 -0.018781 -0.032897 -0.018999 0.536898 2 C 0.537414 4.911750 0.522243 -0.036155 -0.045971 -0.043354 3 C -0.018781 0.522243 4.872115 0.543803 -0.023378 -0.045894 4 C -0.032897 -0.036155 0.543803 4.843825 0.544311 -0.036801 5 C -0.018999 -0.045971 -0.023378 0.544311 4.864241 0.522665 6 C 0.536898 -0.043354 -0.045894 -0.036801 0.522665 4.906564 7 H -0.041543 0.360499 -0.042744 0.004578 0.000241 0.005203 8 H 0.003877 -0.040199 0.359138 -0.041617 0.004382 0.000805 9 H 0.000514 0.004733 -0.042911 0.361612 -0.040909 0.004722 10 H 0.003644 0.000842 0.004215 -0.040373 0.361256 -0.037104 11 H -0.040905 0.004935 0.000305 0.004380 -0.039595 0.362783 12 C 0.217336 -0.042575 0.005306 0.001068 0.005401 -0.043214 13 N -0.096281 -0.000223 -0.000081 0.000013 -0.000077 -0.000268 7 8 9 10 11 12 1 C -0.041543 0.003877 0.000514 0.003644 -0.040905 0.217336 2 C 0.360499 -0.040199 0.004733 0.000842 0.004935 -0.042575 3 C -0.042744 0.359138 -0.042911 0.004215 0.000305 0.005306 4 C 0.004578 -0.041617 0.361612 -0.040373 0.004380 0.001068 5 C 0.000241 0.004382 -0.040909 0.361256 -0.039595 0.005401 6 C 0.005203 0.000805 0.004722 -0.037104 0.362783 -0.043214 7 H 0.575198 -0.005425 -0.000159 0.000015 -0.000147 -0.007140 8 H -0.005425 0.587065 -0.005444 -0.000173 0.000015 -0.000213 9 H -0.000159 -0.005444 0.577363 -0.005234 -0.000155 0.000004 10 H 0.000015 -0.000173 -0.005234 0.560931 -0.004994 -0.000211 11 H -0.000147 0.000015 -0.000155 -0.004994 0.549586 -0.006774 12 C -0.007140 -0.000213 0.000004 -0.000211 -0.006774 4.755987 13 N 0.000548 0.000000 0.000000 0.000000 0.000522 0.875107 13 1 C -0.096281 2 C -0.000223 3 C -0.000081 4 C 0.000013 5 C -0.000077 6 C -0.000268 7 H 0.000548 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000522 12 C 0.875107 13 N 6.697141 Mulliken atomic charges: 1 1 C 0.124315 2 C -0.133939 3 C -0.133336 4 C -0.115747 5 C -0.133568 6 C -0.133004 7 H 0.150875 8 H 0.137789 9 H 0.145864 10 H 0.157186 11 H 0.170044 12 C 0.239918 13 N -0.476400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124315 2 C 0.016937 3 C 0.004454 4 C 0.030118 5 C 0.023618 6 C 0.037040 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.239918 13 N -0.476400 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.043683 2 C -0.004418 3 C -0.040017 4 C 0.016346 5 C -0.034944 6 C -0.003002 7 H 0.040575 8 H 0.019745 9 H 0.027502 10 H 0.035677 11 H 0.054705 12 C 0.196592 13 N -0.352443 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043683 2 C 0.036157 3 C -0.020272 4 C 0.043848 5 C 0.000733 6 C 0.051702 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.196592 13 N -0.352443 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5604 Y= -0.3593 Z= 0.0001 Tot= 4.5745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2413 YY= -38.8909 ZZ= -47.7232 XY= 0.1904 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9562 YY= 8.3942 ZZ= -0.4380 XY= 0.1904 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.7237 YYY= -1.8839 ZZZ= -0.0002 XYY= -3.4134 XXY= -1.0573 XXZ= 0.0015 XZZ= 2.8824 YZZ= -0.2008 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.3728 YYYY= -266.7143 ZZZZ= -47.8563 XXXY= 0.8323 XXXZ= 0.0111 YYYX= 1.3861 YYYZ= 0.0023 ZZZX= 0.0085 ZZZY= 0.0042 XXYY= -185.5985 XXZZ= -163.6378 YYZZ= -62.4375 XXYZ= 0.0006 YYXZ= 0.0024 ZZXY= 0.1231 N-N= 2.991369228768D+02 E-N=-1.349996887135D+03 KE= 3.213385968759D+02 Exact polarizability: 111.263 -0.051 74.796 -0.002 -0.001 26.589 Approx polarizability: 190.903 -0.051 126.379 -0.003 -0.003 39.811 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338589 -0.000166547 0.000000699 2 6 -0.000395043 -0.000047323 -0.000000467 3 6 0.000355699 -0.000188102 0.000000173 4 6 -0.000000839 -0.000006713 -0.000000053 5 6 -0.000239401 -0.000068824 0.000000098 6 6 0.000021880 -0.000132903 -0.000000395 7 1 0.000173951 0.000037780 -0.000000009 8 1 -0.000133998 0.000130205 0.000000035 9 1 -0.000005618 -0.000123985 -0.000000014 10 1 0.000105694 0.000061222 0.000000033 11 1 -0.000054816 0.000014933 -0.000000029 12 6 -0.000078244 -0.000050586 -0.000000096 13 7 -0.000087852 0.000540842 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540842 RMS 0.000156228 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. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1369228768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 The nuclear repulsion energy is now 299.1369228768 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) = -324.492349500 A.U. after 9 cycles Convg = 0.8583D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.11099324D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33550 -10.24218 -10.22856 -10.22233 -10.21973 Alpha occ. eigenvalues -- -10.21728 -10.21643 -10.21376 -0.90682 -0.87757 Alpha occ. eigenvalues -- -0.78512 -0.77172 -0.65437 -0.63133 -0.56637 Alpha occ. eigenvalues -- -0.50881 -0.47868 -0.46050 -0.44689 -0.40480 Alpha occ. eigenvalues -- -0.38581 -0.37483 -0.35663 -0.34736 -0.32995 Alpha occ. eigenvalues -- -0.27628 -0.26685 Alpha virt. eigenvalues -- -0.05184 -0.02461 0.03671 0.07198 0.07774 Alpha virt. eigenvalues -- 0.12508 0.13134 0.16329 0.16523 0.17670 Alpha virt. eigenvalues -- 0.19988 0.27885 0.28192 0.29328 0.32865 Alpha virt. eigenvalues -- 0.38211 0.44346 0.49325 0.51499 0.52765 Alpha virt. eigenvalues -- 0.53759 0.53994 0.56822 0.57527 0.58437 Alpha virt. eigenvalues -- 0.59504 0.59948 0.61718 0.62400 0.64058 Alpha virt. eigenvalues -- 0.66960 0.68821 0.72017 0.75350 0.79459 Alpha virt. eigenvalues -- 0.81700 0.81934 0.84070 0.84763 0.87464 Alpha virt. eigenvalues -- 0.87791 0.88971 0.93300 0.95504 0.98448 Alpha virt. eigenvalues -- 1.06421 1.10678 1.12484 1.16508 1.18574 Alpha virt. eigenvalues -- 1.22407 1.26636 1.32180 1.40684 1.41145 Alpha virt. eigenvalues -- 1.41994 1.43835 1.46650 1.48329 1.53635 Alpha virt. eigenvalues -- 1.54799 1.58894 1.74975 1.77920 1.79977 Alpha virt. eigenvalues -- 1.81445 1.87802 1.91490 1.94696 1.95475 Alpha virt. eigenvalues -- 1.97293 2.00888 2.03308 2.05867 2.11512 Alpha virt. eigenvalues -- 2.12425 2.13212 2.14290 2.26746 2.28244 Alpha virt. eigenvalues -- 2.28311 2.48070 2.49625 2.57033 2.62599 Alpha virt. eigenvalues -- 2.62623 2.70374 2.70857 2.71264 2.79745 Alpha virt. eigenvalues -- 2.82274 2.86016 3.14207 3.25359 3.43081 Alpha virt. eigenvalues -- 4.03274 4.06626 4.08992 4.14453 4.28483 Alpha virt. eigenvalues -- 4.30006 4.48847 4.76330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825408 0.536894 -0.019000 -0.032897 -0.018781 0.537418 2 C 0.536894 4.906561 0.522670 -0.036801 -0.045894 -0.043354 3 C -0.019000 0.522670 4.864242 0.544306 -0.023378 -0.045971 4 C -0.032897 -0.036801 0.544306 4.843825 0.543809 -0.036155 5 C -0.018781 -0.045894 -0.023378 0.543809 4.872114 0.522238 6 C 0.537418 -0.043354 -0.045971 -0.036155 0.522238 4.911753 7 H -0.040905 0.362783 -0.039595 0.004380 0.000305 0.004935 8 H 0.003644 -0.037103 0.361256 -0.040373 0.004215 0.000842 9 H 0.000514 0.004722 -0.040909 0.361612 -0.042911 0.004733 10 H 0.003877 0.000805 0.004382 -0.041617 0.359138 -0.040199 11 H -0.041543 0.005203 0.000241 0.004578 -0.042744 0.360499 12 C 0.217336 -0.043213 0.005401 0.001068 0.005306 -0.042576 13 N -0.096281 -0.000269 -0.000077 0.000013 -0.000081 -0.000223 7 8 9 10 11 12 1 C -0.040905 0.003644 0.000514 0.003877 -0.041543 0.217336 2 C 0.362783 -0.037103 0.004722 0.000805 0.005203 -0.043213 3 C -0.039595 0.361256 -0.040909 0.004382 0.000241 0.005401 4 C 0.004380 -0.040373 0.361612 -0.041617 0.004578 0.001068 5 C 0.000305 0.004215 -0.042911 0.359138 -0.042744 0.005306 6 C 0.004935 0.000842 0.004733 -0.040199 0.360499 -0.042576 7 H 0.549586 -0.004994 -0.000155 0.000015 -0.000147 -0.006774 8 H -0.004994 0.560931 -0.005234 -0.000173 0.000015 -0.000211 9 H -0.000155 -0.005234 0.577363 -0.005444 -0.000159 0.000004 10 H 0.000015 -0.000173 -0.005444 0.587066 -0.005425 -0.000213 11 H -0.000147 0.000015 -0.000159 -0.005425 0.575198 -0.007140 12 C -0.006774 -0.000211 0.000004 -0.000213 -0.007140 4.755987 13 N 0.000522 0.000000 0.000000 0.000000 0.000548 0.875107 13 1 C -0.096281 2 C -0.000269 3 C -0.000077 4 C 0.000013 5 C -0.000081 6 C -0.000223 7 H 0.000522 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000548 12 C 0.875107 13 N 6.697141 Mulliken atomic charges: 1 1 C 0.124315 2 C -0.133003 3 C -0.133568 4 C -0.115747 5 C -0.133335 6 C -0.133940 7 H 0.170044 8 H 0.157186 9 H 0.145864 10 H 0.137789 11 H 0.150875 12 C 0.239918 13 N -0.476400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124315 2 C 0.037041 3 C 0.023618 4 C 0.030118 5 C 0.004454 6 C 0.016935 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.239918 13 N -0.476400 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.043683 2 C -0.003006 3 C -0.034942 4 C 0.016346 5 C -0.040019 6 C -0.004415 7 H 0.054704 8 H 0.035678 9 H 0.027502 10 H 0.019745 11 H 0.040575 12 C 0.196592 13 N -0.352443 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043683 2 C 0.051698 3 C 0.000735 4 C 0.043849 5 C -0.020275 6 C 0.036160 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.196592 13 N -0.352443 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5604 Y= 0.3592 Z= 0.0001 Tot= 4.5745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2413 YY= -38.8909 ZZ= -47.7232 XY= -0.1904 XZ= 0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9562 YY= 8.3942 ZZ= -0.4381 XY= -0.1904 XZ= 0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.7237 YYY= 1.8837 ZZZ= -0.0002 XYY= -3.4134 XXY= 1.0574 XXZ= 0.0015 XZZ= 2.8824 YZZ= 0.2008 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.3727 YYYY= -266.7143 ZZZZ= -47.8563 XXXY= -0.8332 XXXZ= 0.0111 YYYX= -1.3861 YYYZ= 0.0024 ZZZX= 0.0086 ZZZY= 0.0042 XXYY= -185.5985 XXZZ= -163.6378 YYZZ= -62.4375 XXYZ= 0.0007 YYXZ= 0.0024 ZZXY= -0.1232 N-N= 2.991369228768D+02 E-N=-1.349996887133D+03 KE= 3.213385968929D+02 Exact polarizability: 111.263 0.051 74.796 -0.002 -0.001 26.589 Approx polarizability: 190.903 0.051 126.379 -0.003 -0.003 39.811 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338589 0.000172753 0.000000696 2 6 0.000026873 0.000130361 -0.000000493 3 6 -0.000243850 0.000065512 0.000000166 4 6 -0.000000838 0.000012215 -0.000000063 5 6 0.000360149 0.000184778 0.000000067 6 6 -0.000400034 0.000044789 -0.000000400 7 1 -0.000055603 -0.000014524 0.000000013 8 1 0.000106164 -0.000060883 0.000000048 9 1 -0.000005615 0.000123623 -0.000000009 10 1 -0.000134467 -0.000129868 0.000000057 11 1 0.000174729 -0.000037379 -0.000000020 12 6 -0.000078248 0.000049420 -0.000000082 13 7 -0.000087849 -0.000540797 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540797 RMS 0.000156991 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. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1369228768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 The nuclear repulsion energy is now 299.1369228768 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) = -324.492263375 A.U. after 8 cycles Convg = 0.7355D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.11084616D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33549 -10.24217 -10.22855 -10.22103 -10.22102 Alpha occ. eigenvalues -- -10.21723 -10.21514 -10.21507 -0.90681 -0.87755 Alpha occ. eigenvalues -- -0.78510 -0.77172 -0.65436 -0.63131 -0.56634 Alpha occ. eigenvalues -- -0.50880 -0.47866 -0.46046 -0.44690 -0.40478 Alpha occ. eigenvalues -- -0.38583 -0.37487 -0.35663 -0.34734 -0.32996 Alpha occ. eigenvalues -- -0.27629 -0.26684 Alpha virt. eigenvalues -- -0.05184 -0.02459 0.03672 0.07238 0.07773 Alpha virt. eigenvalues -- 0.12502 0.13151 0.16387 0.16523 0.17594 Alpha virt. eigenvalues -- 0.19969 0.27900 0.28179 0.29327 0.32861 Alpha virt. eigenvalues -- 0.38210 0.44345 0.49325 0.51503 0.52767 Alpha virt. eigenvalues -- 0.53757 0.54000 0.56833 0.57517 0.58453 Alpha virt. eigenvalues -- 0.59485 0.59946 0.61716 0.62404 0.64060 Alpha virt. eigenvalues -- 0.66961 0.68818 0.72017 0.75347 0.79504 Alpha virt. eigenvalues -- 0.81736 0.81875 0.84070 0.84765 0.87485 Alpha virt. eigenvalues -- 0.87771 0.88954 0.93304 0.95502 0.98446 Alpha virt. eigenvalues -- 1.06421 1.10685 1.12482 1.16510 1.18570 Alpha virt. eigenvalues -- 1.22409 1.26637 1.32181 1.40683 1.41149 Alpha virt. eigenvalues -- 1.41993 1.43837 1.46651 1.48328 1.53635 Alpha virt. eigenvalues -- 1.54799 1.58894 1.74975 1.77922 1.79977 Alpha virt. eigenvalues -- 1.81447 1.87802 1.91492 1.94695 1.95475 Alpha virt. eigenvalues -- 1.97292 2.00888 2.03309 2.05868 2.11513 Alpha virt. eigenvalues -- 2.12427 2.13213 2.14290 2.26747 2.28244 Alpha virt. eigenvalues -- 2.28312 2.48072 2.49624 2.57034 2.62600 Alpha virt. eigenvalues -- 2.62624 2.70375 2.70858 2.71264 2.79746 Alpha virt. eigenvalues -- 2.82275 2.86016 3.14207 3.25360 3.43081 Alpha virt. eigenvalues -- 4.03275 4.06632 4.08988 4.14453 4.28483 Alpha virt. eigenvalues -- 4.30007 4.48848 4.76331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825434 0.537185 -0.018893 -0.032900 -0.018893 0.537189 2 C 0.537185 4.909062 0.522458 -0.036479 -0.045929 -0.043356 3 C -0.018893 0.522458 4.868080 0.544091 -0.023377 -0.045929 4 C -0.032900 -0.036479 0.544091 4.843765 0.544096 -0.036479 5 C -0.018893 -0.045929 -0.023377 0.544096 4.868079 0.522452 6 C 0.537189 -0.043356 -0.045929 -0.036479 0.522452 4.909066 7 H -0.041232 0.361732 -0.041144 0.004478 0.000274 0.005066 8 H 0.003759 -0.038628 0.360287 -0.040995 0.004298 0.000824 9 H 0.000514 0.004728 -0.041912 0.361613 -0.041912 0.004728 10 H 0.003759 0.000824 0.004298 -0.040995 0.360287 -0.038628 11 H -0.041232 0.005066 0.000274 0.004478 -0.041144 0.361732 12 C 0.217305 -0.042892 0.005353 0.001068 0.005353 -0.042893 13 N -0.096304 -0.000244 -0.000079 0.000013 -0.000079 -0.000244 7 8 9 10 11 12 1 C -0.041232 0.003759 0.000514 0.003759 -0.041232 0.217305 2 C 0.361732 -0.038628 0.004728 0.000824 0.005066 -0.042892 3 C -0.041144 0.360287 -0.041912 0.004298 0.000274 0.005353 4 C 0.004478 -0.040995 0.361613 -0.040995 0.004478 0.001068 5 C 0.000274 0.004298 -0.041912 0.360287 -0.041144 0.005353 6 C 0.005066 0.000824 0.004728 -0.038628 0.361732 -0.042893 7 H 0.562211 -0.005205 -0.000157 0.000015 -0.000147 -0.006950 8 H -0.005205 0.573821 -0.005338 -0.000173 0.000015 -0.000212 9 H -0.000157 -0.005338 0.577368 -0.005338 -0.000157 0.000004 10 H 0.000015 -0.000173 -0.005338 0.573823 -0.005205 -0.000212 11 H -0.000147 0.000015 -0.000157 -0.005205 0.562211 -0.006950 12 C -0.006950 -0.000212 0.000004 -0.000212 -0.006950 4.756035 13 N 0.000535 0.000000 0.000000 0.000000 0.000535 0.875077 13 1 C -0.096304 2 C -0.000244 3 C -0.000079 4 C 0.000013 5 C -0.000079 6 C -0.000244 7 H 0.000535 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000535 12 C 0.875077 13 N 6.697192 Mulliken atomic charges: 1 1 C 0.124308 2 C -0.133527 3 C -0.133505 4 C -0.115752 5 C -0.133505 6 C -0.133528 7 H 0.160523 8 H 0.147547 9 H 0.145859 10 H 0.147546 11 H 0.160522 12 C 0.239914 13 N -0.476401 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124308 2 C 0.026997 3 C 0.014041 4 C 0.030106 5 C 0.014041 6 C 0.026995 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.239914 13 N -0.476401 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.043675 2 C -0.003731 3 C -0.037541 4 C 0.016377 5 C -0.037543 6 C -0.003727 7 H 0.047676 8 H 0.027752 9 H 0.027496 10 H 0.027751 11 H 0.047676 12 C 0.196598 13 N -0.352460 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043675 2 C 0.043946 3 C -0.009789 4 C 0.043873 5 C -0.009792 6 C 0.043949 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.196598 13 N -0.352460 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.4572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5605 Y= 0.0000 Z= -0.1276 Tot= 4.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2410 YY= -38.8882 ZZ= -47.7232 XY= 0.0000 XZ= -0.0048 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9569 YY= 8.3959 ZZ= -0.4391 XY= 0.0000 XZ= -0.0048 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.7263 YYY= -0.0001 ZZZ= -0.1522 XYY= -3.4153 XXY= 0.0000 XXZ= -0.4787 XZZ= 2.8823 YZZ= 0.0000 YYZ= -0.1708 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.3727 YYYY= -266.6837 ZZZZ= -47.8565 XXXY= -0.0005 XXXZ= -0.4145 YYYX= 0.0000 YYYZ= 0.0024 ZZZX= 0.0084 ZZZY= 0.0042 XXYY= -185.5887 XXZZ= -163.6379 YYZZ= -62.4361 XXYZ= 0.0007 YYXZ= 0.0973 ZZXY= 0.0000 N-N= 2.991369228768D+02 E-N=-1.349997119372D+03 KE= 3.213385798343D+02 Exact polarizability: 111.262 0.000 74.792 -0.008 -0.001 26.589 Approx polarizability: 190.905 0.000 126.371 -0.039 -0.003 39.811 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335259 0.000003108 -0.000113105 2 6 -0.000187154 0.000041080 0.000157598 3 6 0.000059116 -0.000060101 0.000201962 4 6 0.000001810 0.000002759 0.000155624 5 6 0.000063579 0.000056802 0.000201878 6 6 -0.000192155 -0.000043605 0.000157680 7 1 0.000054417 -0.000001098 -0.000225561 8 1 -0.000009012 0.000021172 -0.000220796 9 1 -0.000005846 -0.000000185 -0.000215456 10 1 -0.000009489 -0.000020855 -0.000220792 11 1 0.000055207 0.000001487 -0.000225588 12 6 -0.000077992 -0.000000591 -0.000281344 13 7 -0.000087740 0.000000025 0.000627902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627902 RMS 0.000168749 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. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 299.1369228768 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 130 RedAO= T NBF= 130 NBsUse= 130 1.00D-06 NBFU= 130 The nuclear repulsion energy is now 299.1369228768 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) = -324.492263507 A.U. after 8 cycles Convg = 0.7566D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 130 NOA= 27 NOB= 27 NVA= 103 NVB= 103 **** Warning!!: The largest alpha MO coefficient is 0.11084618D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33549 -10.24217 -10.22855 -10.22103 -10.22102 Alpha occ. eigenvalues -- -10.21723 -10.21514 -10.21507 -0.90681 -0.87755 Alpha occ. eigenvalues -- -0.78510 -0.77172 -0.65436 -0.63131 -0.56634 Alpha occ. eigenvalues -- -0.50880 -0.47866 -0.46046 -0.44690 -0.40478 Alpha occ. eigenvalues -- -0.38583 -0.37487 -0.35663 -0.34734 -0.32996 Alpha occ. eigenvalues -- -0.27629 -0.26684 Alpha virt. eigenvalues -- -0.05184 -0.02459 0.03672 0.07238 0.07773 Alpha virt. eigenvalues -- 0.12502 0.13151 0.16387 0.16523 0.17594 Alpha virt. eigenvalues -- 0.19969 0.27900 0.28179 0.29327 0.32861 Alpha virt. eigenvalues -- 0.38210 0.44345 0.49325 0.51503 0.52767 Alpha virt. eigenvalues -- 0.53757 0.54000 0.56833 0.57517 0.58453 Alpha virt. eigenvalues -- 0.59485 0.59946 0.61716 0.62404 0.64060 Alpha virt. eigenvalues -- 0.66961 0.68818 0.72017 0.75347 0.79504 Alpha virt. eigenvalues -- 0.81736 0.81875 0.84070 0.84765 0.87485 Alpha virt. eigenvalues -- 0.87771 0.88954 0.93304 0.95502 0.98446 Alpha virt. eigenvalues -- 1.06421 1.10685 1.12482 1.16510 1.18570 Alpha virt. eigenvalues -- 1.22409 1.26637 1.32181 1.40683 1.41149 Alpha virt. eigenvalues -- 1.41993 1.43837 1.46651 1.48328 1.53635 Alpha virt. eigenvalues -- 1.54799 1.58894 1.74975 1.77922 1.79977 Alpha virt. eigenvalues -- 1.81447 1.87802 1.91492 1.94695 1.95475 Alpha virt. eigenvalues -- 1.97292 2.00888 2.03309 2.05868 2.11513 Alpha virt. eigenvalues -- 2.12427 2.13213 2.14290 2.26747 2.28244 Alpha virt. eigenvalues -- 2.28312 2.48072 2.49624 2.57034 2.62600 Alpha virt. eigenvalues -- 2.62624 2.70375 2.70858 2.71264 2.79746 Alpha virt. eigenvalues -- 2.82275 2.86016 3.14207 3.25360 3.43081 Alpha virt. eigenvalues -- 4.03275 4.06632 4.08988 4.14453 4.28483 Alpha virt. eigenvalues -- 4.30007 4.48848 4.76331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825435 0.537185 -0.018893 -0.032900 -0.018893 0.537189 2 C 0.537185 4.909062 0.522458 -0.036479 -0.045929 -0.043356 3 C -0.018893 0.522458 4.868080 0.544091 -0.023377 -0.045929 4 C -0.032900 -0.036479 0.544091 4.843765 0.544096 -0.036480 5 C -0.018893 -0.045929 -0.023377 0.544096 4.868079 0.522452 6 C 0.537189 -0.043356 -0.045929 -0.036480 0.522452 4.909065 7 H -0.041232 0.361732 -0.041144 0.004478 0.000274 0.005066 8 H 0.003759 -0.038628 0.360287 -0.040995 0.004298 0.000824 9 H 0.000514 0.004728 -0.041912 0.361613 -0.041912 0.004728 10 H 0.003759 0.000824 0.004298 -0.040995 0.360287 -0.038628 11 H -0.041232 0.005066 0.000274 0.004478 -0.041144 0.361732 12 C 0.217305 -0.042892 0.005353 0.001068 0.005353 -0.042893 13 N -0.096304 -0.000244 -0.000079 0.000013 -0.000079 -0.000244 7 8 9 10 11 12 1 C -0.041232 0.003759 0.000514 0.003759 -0.041232 0.217305 2 C 0.361732 -0.038628 0.004728 0.000824 0.005066 -0.042892 3 C -0.041144 0.360287 -0.041912 0.004298 0.000274 0.005353 4 C 0.004478 -0.040995 0.361613 -0.040995 0.004478 0.001068 5 C 0.000274 0.004298 -0.041912 0.360287 -0.041144 0.005353 6 C 0.005066 0.000824 0.004728 -0.038628 0.361732 -0.042893 7 H 0.562212 -0.005205 -0.000157 0.000015 -0.000147 -0.006950 8 H -0.005205 0.573822 -0.005338 -0.000173 0.000015 -0.000212 9 H -0.000157 -0.005338 0.577368 -0.005338 -0.000157 0.000004 10 H 0.000015 -0.000173 -0.005338 0.573821 -0.005205 -0.000212 11 H -0.000147 0.000015 -0.000157 -0.005205 0.562211 -0.006950 12 C -0.006950 -0.000212 0.000004 -0.000212 -0.006950 4.756035 13 N 0.000535 0.000000 0.000000 0.000000 0.000535 0.875077 13 1 C -0.096304 2 C -0.000244 3 C -0.000079 4 C 0.000013 5 C -0.000079 6 C -0.000244 7 H 0.000535 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000535 12 C 0.875077 13 N 6.697193 Mulliken atomic charges: 1 1 C 0.124308 2 C -0.133526 3 C -0.133505 4 C -0.115752 5 C -0.133505 6 C -0.133528 7 H 0.160522 8 H 0.147546 9 H 0.145859 10 H 0.147547 11 H 0.160523 12 C 0.239914 13 N -0.476402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124308 2 C 0.026996 3 C 0.014041 4 C 0.030107 5 C 0.014041 6 C 0.026995 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.239914 13 N -0.476402 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.043674 2 C -0.003730 3 C -0.037541 4 C 0.016377 5 C -0.037543 6 C -0.003727 7 H 0.047676 8 H 0.027752 9 H 0.027497 10 H 0.027752 11 H 0.047676 12 C 0.196599 13 N -0.352461 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043674 2 C 0.043945 3 C -0.009789 4 C 0.043874 5 C -0.009791 6 C 0.043949 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.196599 13 N -0.352461 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 918.4572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5605 Y= 0.0000 Z= 0.1278 Tot= 4.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2410 YY= -38.8882 ZZ= -47.7232 XY= 0.0000 XZ= 0.0051 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9569 YY= 8.3959 ZZ= -0.4391 XY= 0.0000 XZ= 0.0051 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.7265 YYY= -0.0002 ZZZ= 0.1519 XYY= -3.4153 XXY= 0.0000 XXZ= 0.4816 XZZ= 2.8822 YZZ= 0.0000 YYZ= 0.1710 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.3728 YYYY= -266.6837 ZZZZ= -47.8565 XXXY= -0.0004 XXXZ= 0.4367 YYYX= 0.0000 YYYZ= 0.0024 ZZZX= 0.0088 ZZZY= 0.0042 XXYY= -185.5887 XXZZ= -163.6380 YYZZ= -62.4361 XXYZ= 0.0007 YYXZ= -0.0926 ZZXY= 0.0000 N-N= 2.991369228768D+02 E-N=-1.349997119888D+03 KE= 3.213385798174D+02 Exact polarizability: 111.262 0.000 74.792 0.005 -0.001 26.589 Approx polarizability: 190.905 0.000 126.371 0.033 -0.003 39.811 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335264 0.000003096 0.000114500 2 6 -0.000187168 0.000041070 -0.000158558 3 6 0.000059127 -0.000060107 -0.000201624 4 6 0.000001796 0.000002742 -0.000155740 5 6 0.000063564 0.000056770 -0.000201712 6 6 -0.000192152 -0.000043621 -0.000158473 7 1 0.000054430 -0.000001078 0.000225565 8 1 -0.000009013 0.000021188 0.000220879 9 1 -0.000005832 -0.000000178 0.000215433 10 1 -0.000009475 -0.000020829 0.000220882 11 1 0.000055205 0.000001501 0.000225539 12 6 -0.000078008 -0.000000575 0.000281168 13 7 -0.000087737 0.000000020 -0.000627860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627860 RMS 0.000168795 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 4.4089466770D-05 Isotropic polarizability= 70.89 Bohr**3. 1 2 3 1 0.111272D+03 2 0.656236D-04 0.747935D+02 3 -0.161337D-02 -0.146907D-02 0.265894D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.9468199868D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.7824918195D-03 Max difference in off-diagonal hyperpolarizabilities= 9.4305899274D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.188026D+02 K= 2 block: 1 2 1 0.135360D-03 2 -0.269406D+02 -0.125575D-02 K= 3 block: 1 2 3 1 -0.471075D-03 2 0.710668D-03 0.593700D-03 3 -0.337339D+01 -0.282474D-04 0.203596D-03 Full mass-weighted force constant matrix: Low frequencies --- -1.3063 -0.0011 -0.0008 0.0010 8.8965 16.9830 Low frequencies --- 147.1928 165.0927 392.2867 Diagonal vibrational polarizability: 0.4751377 4.6942813 6.9605435 Diagonal vibrational hyperpolarizability: -16.9774146 -0.0006293 -0.0005467 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 -- 147.1928 165.0922 392.2867 Red. masses -- 5.7985 6.6420 4.8055 Frc consts -- 0.0740 0.1067 0.4357 IR Inten -- 2.2093 4.4992 1.2073 Raman Activ -- 0.9592 3.6506 3.3333 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.00 0.26 0.00 0.00 0.00 -0.20 2 6 0.00 0.00 0.23 -0.15 0.17 0.00 0.00 0.00 0.16 3 6 0.00 0.00 -0.07 -0.15 -0.03 0.00 0.00 0.00 0.12 4 6 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 0.00 -0.25 5 6 0.00 0.00 -0.07 0.15 -0.03 0.00 0.00 0.00 0.12 6 6 0.00 0.00 0.23 0.15 0.17 0.00 0.00 0.00 0.16 7 1 0.00 0.00 0.32 -0.28 0.25 0.00 0.00 0.00 0.33 8 1 0.00 0.00 -0.18 -0.28 -0.10 0.00 0.00 0.00 0.26 9 1 0.00 0.00 -0.57 0.00 -0.25 0.00 0.00 0.00 -0.55 10 1 0.00 0.00 -0.18 0.28 -0.10 0.00 0.00 0.00 0.26 11 1 0.00 0.00 0.32 0.28 0.25 0.00 0.00 0.00 0.33 12 6 0.00 0.00 0.08 0.00 0.13 0.00 0.00 0.00 -0.36 13 7 0.00 0.00 -0.36 0.00 -0.48 0.00 0.00 0.00 0.17 4 5 6 A A A Frequencies -- 410.6074 465.4162 559.0887 Red. masses -- 2.9672 8.4809 7.9869 Frc consts -- 0.2947 1.0824 1.4709 IR Inten -- 0.0000 0.0002 0.1413 Raman Activ -- 0.0067 5.4689 2.7248 Depolar (P) -- 0.7500 0.3956 0.7500 Depolar (U) -- 0.8571 0.5669 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.18 0.00 2 6 0.00 0.00 0.21 0.12 0.13 0.00 0.01 0.24 0.00 3 6 0.00 0.00 -0.21 0.18 0.12 0.00 -0.02 -0.06 0.00 4 6 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.11 0.00 5 6 0.00 0.00 0.21 0.18 -0.12 0.00 0.02 -0.06 0.00 6 6 0.00 0.00 -0.21 0.12 -0.13 0.00 -0.01 0.24 0.00 7 1 0.00 0.00 0.46 0.33 0.01 0.00 -0.13 0.33 0.00 8 1 0.00 0.00 -0.45 0.03 0.03 0.00 -0.18 -0.15 0.00 9 1 0.00 0.00 0.00 0.37 0.00 0.00 0.00 -0.09 0.00 10 1 0.00 0.00 0.45 0.03 -0.03 0.00 0.18 -0.15 0.00 11 1 0.00 0.00 -0.46 0.33 -0.01 0.00 0.13 0.33 0.00 12 6 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 -0.66 0.00 13 7 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.17 0.00 7 8 9 A A A Frequencies -- 569.8925 638.2712 703.7350 Red. masses -- 4.2490 6.6948 2.0611 Frc consts -- 0.8131 1.6069 0.6014 IR Inten -- 13.7126 0.1045 23.3481 Raman Activ -- 4.0191 3.5233 0.5346 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.00 0.12 0.00 0.00 0.00 0.14 2 6 0.00 0.00 0.07 0.24 0.16 0.00 0.00 0.00 -0.10 3 6 0.00 0.00 -0.13 0.27 -0.24 0.00 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 -0.13 0.00 0.00 0.00 -0.09 5 6 0.00 0.00 -0.13 -0.27 -0.24 0.00 0.00 0.00 0.16 6 6 0.00 0.00 0.07 -0.24 0.16 0.00 0.00 0.00 -0.10 7 1 0.00 0.00 -0.28 0.13 0.23 0.00 0.00 0.00 -0.52 8 1 0.00 0.00 -0.52 0.16 -0.31 0.00 0.00 0.00 -0.12 9 1 0.00 0.00 0.15 0.00 0.32 0.00 0.00 0.00 -0.57 10 1 0.00 0.00 -0.52 -0.16 -0.31 0.00 0.00 0.00 -0.12 11 1 0.00 0.00 -0.28 -0.13 0.23 0.00 0.00 0.00 -0.52 12 6 0.00 0.00 -0.36 0.00 0.21 0.00 0.00 0.00 -0.01 13 7 0.00 0.00 0.12 0.00 -0.04 0.00 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 774.5125 777.1501 860.5550 Red. masses -- 6.1079 1.6981 1.2471 Frc consts -- 2.1587 0.6043 0.5441 IR Inten -- 2.1656 34.2035 0.0000 Raman Activ -- 7.9022 0.0327 5.5082 Depolar (P) -- 0.1243 0.7500 0.7500 Depolar (U) -- 0.2211 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 2 6 -0.10 0.22 0.00 0.00 0.00 -0.08 0.00 0.00 -0.08 3 6 -0.14 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 4 6 0.24 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 5 6 -0.14 -0.27 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 6 6 -0.10 -0.22 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 7 1 0.04 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.52 8 1 -0.46 0.09 0.00 0.00 0.00 0.56 0.00 0.00 0.47 9 1 0.24 0.00 0.00 0.00 0.00 0.52 0.00 0.00 0.00 10 1 -0.46 -0.09 0.00 0.00 0.00 0.56 0.00 0.00 -0.47 11 1 0.04 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.52 12 6 0.17 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 13 7 0.22 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 941.0538 975.7681 1007.5368 Red. masses -- 1.3714 1.3530 1.2739 Frc consts -- 0.7155 0.7590 0.7619 IR Inten -- 2.4592 0.0000 0.0551 Raman Activ -- 3.1541 0.0402 0.3146 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.04 3 6 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.08 4 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.08 6 6 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.04 7 1 0.00 0.00 0.56 0.00 0.00 0.47 0.00 0.00 -0.27 8 1 0.00 0.00 -0.06 0.00 0.00 -0.52 0.00 0.00 0.50 9 1 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.58 10 1 0.00 0.00 -0.06 0.00 0.00 0.52 0.00 0.00 0.50 11 1 0.00 0.00 0.56 0.00 0.00 -0.47 0.00 0.00 -0.27 12 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1018.0677 1056.1518 1112.8070 Red. masses -- 6.2725 2.2614 1.5792 Frc consts -- 3.8304 1.4862 1.1522 IR Inten -- 0.3995 2.4317 2.8323 Raman Activ -- 29.1203 9.5537 0.5143 Depolar (P) -- 0.1029 0.1060 0.7500 Depolar (U) -- 0.1866 0.1917 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 2 6 -0.19 -0.35 0.00 0.05 -0.07 0.00 0.10 0.05 0.00 3 6 -0.02 0.04 0.00 -0.03 0.19 0.00 -0.06 0.06 0.00 4 6 0.39 0.00 0.00 -0.14 0.00 0.00 0.00 -0.09 0.00 5 6 -0.02 -0.04 0.00 -0.03 -0.19 0.00 0.06 0.06 0.00 6 6 -0.19 0.35 0.00 0.05 0.07 0.00 -0.10 0.05 0.00 7 1 -0.18 -0.38 0.00 0.34 -0.24 0.00 0.46 -0.15 0.00 8 1 0.00 0.04 0.00 0.30 0.40 0.00 -0.29 -0.06 0.00 9 1 0.41 0.00 0.00 -0.16 0.00 0.00 0.00 -0.55 0.00 10 1 0.00 -0.04 0.00 0.30 -0.40 0.00 0.29 -0.06 0.00 11 1 -0.18 0.38 0.00 0.34 0.24 0.00 -0.46 -0.15 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 13 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1197.3367 1211.5148 1226.7207 Red. masses -- 1.1029 1.2478 2.9858 Frc consts -- 0.9316 1.0791 2.6473 IR Inten -- 0.0904 1.2355 0.1941 Raman Activ -- 6.3982 14.4447 30.5290 Depolar (P) -- 0.7500 0.1355 0.2581 Depolar (U) -- 0.8571 0.2386 0.4104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 0.00 0.00 0.34 0.00 0.00 2 6 0.00 -0.01 0.00 0.03 -0.03 0.00 0.08 -0.02 0.00 3 6 -0.04 -0.02 0.00 -0.02 -0.04 0.00 -0.11 0.05 0.00 4 6 0.00 0.07 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 5 6 0.04 -0.02 0.00 -0.02 0.04 0.00 -0.11 -0.05 0.00 6 6 0.00 -0.01 0.00 0.03 0.03 0.00 0.08 0.02 0.00 7 1 0.14 -0.09 0.00 0.50 -0.31 0.00 0.00 0.05 0.00 8 1 -0.42 -0.25 0.00 -0.31 -0.22 0.00 -0.60 -0.22 0.00 9 1 0.00 0.68 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.42 -0.25 0.00 -0.31 0.22 0.00 -0.60 0.22 0.00 11 1 -0.14 -0.09 0.00 0.50 0.31 0.00 0.00 -0.05 0.00 12 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 13 7 0.00 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 22 23 24 A A A Frequencies -- 1339.2219 1367.6704 1491.9167 Red. masses -- 3.1298 1.7669 2.2061 Frc consts -- 3.3073 1.9472 2.8931 IR Inten -- 0.8640 1.2955 6.6132 Raman Activ -- 0.0003 2.3352 1.9536 Depolar (P) -- 0.7491 0.7500 0.7500 Depolar (U) -- 0.8565 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 2 6 0.08 -0.09 0.00 0.14 -0.06 0.00 0.09 0.06 0.00 3 6 -0.13 -0.10 0.00 -0.06 -0.02 0.00 -0.16 -0.01 0.00 4 6 0.00 0.11 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 5 6 0.13 -0.10 0.00 0.06 -0.02 0.00 0.16 -0.01 0.00 6 6 -0.08 -0.09 0.00 -0.14 -0.06 0.00 -0.09 0.06 0.00 7 1 0.38 -0.27 0.00 -0.48 0.31 0.00 -0.10 0.20 0.00 8 1 0.38 0.19 0.00 -0.23 -0.12 0.00 0.34 0.29 0.00 9 1 0.00 -0.01 0.00 0.00 -0.38 0.00 0.00 0.63 0.00 10 1 -0.38 0.19 0.00 0.23 -0.12 0.00 -0.34 0.29 0.00 11 1 -0.38 -0.27 0.00 0.48 0.31 0.00 0.10 0.20 0.00 12 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1540.9103 1633.7873 1660.0652 Red. masses -- 2.1753 5.2672 5.4263 Frc consts -- 3.0432 8.2836 8.8106 IR Inten -- 8.3010 0.9818 1.0368 Raman Activ -- 2.2572 3.1798 78.9946 Depolar (P) -- 0.2357 0.7500 0.5282 Depolar (U) -- 0.3815 0.8571 0.6912 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.00 -0.26 0.00 0.20 0.00 0.00 2 6 -0.07 0.10 0.00 -0.11 0.18 0.00 -0.29 0.08 0.00 3 6 -0.11 -0.11 0.00 -0.06 -0.21 0.00 0.28 0.07 0.00 4 6 0.10 0.00 0.00 0.00 0.37 0.00 -0.14 0.00 0.00 5 6 -0.11 0.11 0.00 0.06 -0.21 0.00 0.28 -0.07 0.00 6 6 -0.07 -0.10 0.00 0.11 0.18 0.00 -0.29 -0.08 0.00 7 1 0.42 -0.18 0.00 0.31 -0.05 0.00 0.30 -0.27 0.00 8 1 0.44 0.20 0.00 0.23 -0.07 0.00 -0.25 -0.24 0.00 9 1 0.12 0.00 0.00 0.00 -0.55 0.00 -0.16 0.00 0.00 10 1 0.44 -0.20 0.00 -0.23 -0.07 0.00 -0.25 0.24 0.00 11 1 0.42 0.18 0.00 -0.31 -0.05 0.00 0.30 0.27 0.00 12 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 13 7 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 2348.3746 3193.6090 3204.0762 Red. masses -- 12.6826 1.0859 1.0890 Frc consts -- 41.2090 6.5253 6.5870 IR Inten -- 26.7092 0.0649 5.9180 Raman Activ -- 327.3328 43.1307 117.6027 Depolar (P) -- 0.3159 0.7498 0.7500 Depolar (U) -- 0.4801 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 3 6 0.01 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 4 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.02 0.03 0.00 -0.03 -0.05 0.00 6 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 7 1 0.00 -0.01 0.00 -0.08 -0.14 0.00 -0.15 -0.26 0.00 8 1 0.00 0.00 0.00 -0.24 0.42 0.00 -0.32 0.55 0.00 9 1 0.00 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.24 -0.42 0.00 0.32 0.55 0.00 11 1 0.00 0.01 0.00 -0.08 0.14 0.00 0.15 -0.26 0.00 12 6 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3212.4282 3222.0953 3224.8321 Red. masses -- 1.0928 1.0945 1.0973 Frc consts -- 6.6443 6.6948 6.7232 IR Inten -- 15.5517 12.5983 2.9090 Raman Activ -- 70.3306 2.7981 285.7517 Depolar (P) -- 0.3805 0.7500 0.1273 Depolar (U) -- 0.5513 0.8571 0.2258 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 -0.02 -0.03 0.00 0.03 0.05 0.00 -0.03 -0.04 0.00 3 6 -0.01 0.03 0.00 -0.02 0.02 0.00 0.02 -0.03 0.00 4 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 5 6 -0.01 -0.03 0.00 0.02 0.02 0.00 0.02 0.03 0.00 6 6 -0.02 0.03 0.00 -0.03 0.05 0.00 -0.03 0.04 0.00 7 1 0.21 0.36 0.00 -0.32 -0.55 0.00 0.28 0.47 0.00 8 1 0.16 -0.29 0.00 0.15 -0.26 0.00 -0.20 0.34 0.00 9 1 0.65 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 10 1 0.16 0.29 0.00 -0.15 -0.26 0.00 -0.20 -0.34 0.00 11 1 0.21 -0.36 0.00 0.32 -0.55 0.00 0.28 -0.47 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 7 and mass 14.00307 Molecular mass: 103.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 319.369311171.271131490.64044 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00003 Z -0.00002 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27120 0.07395 0.05811 Rotational constants (GHZ): 5.65095 1.54084 1.21072 Zero-point vibrational energy 261083.5 (Joules/Mol) 62.40044 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.78 237.53 564.41 590.77 669.63 (Kelvin) 804.40 819.95 918.33 1012.52 1114.35 1118.14 1238.15 1353.96 1403.91 1449.62 1464.77 1519.57 1601.08 1722.70 1743.10 1764.98 1926.84 1967.77 2146.53 2217.02 2350.65 2388.46 3378.78 4594.89 4609.95 4621.96 4635.87 4639.81 Zero-point correction= 0.099441 (Hartree/Particle) Thermal correction to Energy= 0.105544 Thermal correction to Enthalpy= 0.106488 Thermal correction to Gibbs Free Energy= 0.069164 Sum of electronic and zero-point Energies= -324.392775 Sum of electronic and thermal Energies= -324.386672 Sum of electronic and thermal Enthalpies= -324.385728 Sum of electronic and thermal Free Energies= -324.423052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.230 23.183 78.555 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.807 Rotational 0.889 2.981 27.813 Vibrational 64.452 17.222 10.935 Vibration 1 0.617 1.906 2.708 Vibration 2 0.623 1.885 2.491 Vibration 3 0.760 1.487 0.991 Vibration 4 0.775 1.447 0.924 Vibration 5 0.823 1.327 0.751 Vibration 6 0.915 1.120 0.526 Vibration 7 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.153729D-31 -31.813245 -73.252703 Total V=0 0.844394D+14 13.926545 32.067055 Vib (Bot) 0.139884D-44 -44.854231 -103.280683 Vib (Bot) 1 0.137868D+01 0.139464 0.321127 Vib (Bot) 2 0.122262D+01 0.087290 0.200993 Vib (Bot) 3 0.456903D+00 -0.340176 -0.783285 Vib (Bot) 4 0.430683D+00 -0.365842 -0.842382 Vib (Bot) 5 0.363812D+00 -0.439123 -1.011118 Vib (Bot) 6 0.278239D+00 -0.555582 -1.279274 Vib (Bot) 7 0.270089D+00 -0.568493 -1.309003 Vib (V=0) 0.768350D+01 0.885559 2.039075 Vib (V=0) 1 0.196655D+01 0.293704 0.676279 Vib (V=0) 2 0.182091D+01 0.260287 0.599334 Vib (V=0) 3 0.117732D+01 0.070894 0.163239 Vib (V=0) 4 0.115992D+01 0.064426 0.148347 Vib (V=0) 5 0.111835D+01 0.048579 0.111856 Vib (V=0) 6 0.107220D+01 0.030277 0.069716 Vib (V=0) 7 0.106829D+01 0.028687 0.066055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.411129D+08 7.613978 17.531832 Rotational 0.267306D+06 5.427008 12.496148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164013 -0.000293462 0.000000698 2 6 0.000128186 0.000142751 -0.000000480 3 6 -0.000081709 -0.000021584 0.000000169 4 6 0.000001340 -0.000003201 -0.000000058 5 6 0.000017844 -0.000083559 0.000000083 6 6 0.000058078 0.000188536 -0.000000397 7 1 -0.000028271 -0.000046047 0.000000002 8 1 0.000022116 -0.000002673 0.000000041 9 1 0.000002351 0.000004483 -0.000000012 10 1 -0.000013014 0.000017929 0.000000045 11 1 -0.000025328 -0.000048630 -0.000000025 12 6 0.000037995 0.000067710 -0.000000089 13 7 0.000044424 0.000077747 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293462 RMS 0.000075818 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000164( 1) -0.000293( 14) 0.000001( 27) 2 C 0.000128( 2) 0.000143( 15) 0.000000( 28) 3 C -0.000082( 3) -0.000022( 16) 0.000000( 29) 4 C 0.000001( 4) -0.000003( 17) 0.000000( 30) 5 C 0.000018( 5) -0.000084( 18) 0.000000( 31) 6 C 0.000058( 6) 0.000189( 19) 0.000000( 32) 7 H -0.000028( 7) -0.000046( 20) 0.000000( 33) 8 H 0.000022( 8) -0.000003( 21) 0.000000( 34) 9 H 0.000002( 9) 0.000004( 22) 0.000000( 35) 10 H -0.000013( 10) 0.000018( 23) 0.000000( 36) 11 H -0.000025( 11) -0.000049( 24) 0.000000( 37) 12 C 0.000038( 12) 0.000068( 25) 0.000000( 38) 13 N 0.000044( 13) 0.000078( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000293462 RMS 0.000075818 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 --- 0.00504 0.00805 0.01470 0.02115 0.03049 Eigenvalues --- 0.05049 0.05348 0.05937 0.05997 0.06030 Eigenvalues --- 0.07657 0.09027 0.09696 0.11467 0.12294 Eigenvalues --- 0.15787 0.18562 0.18903 0.20848 0.23748 Eigenvalues --- 0.28508 0.38686 0.41162 0.62297 0.68581 Eigenvalues --- 0.81922 0.90041 1.00921 1.08854 1.12620 Eigenvalues --- 1.27822 1.28180 2.66265 Angle between quadratic step and forces= 53.26 degrees. Linear search not attempted -- first point. TrRot= 0.000022 0.000041 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.57178 -0.00016 0.00000 -0.00015 -0.00013 -0.57191 Y1 -1.00122 -0.00029 0.00000 -0.00029 -0.00025 -1.00147 Z1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X2 2.08331 0.00013 0.00000 0.00005 0.00007 2.08338 Y2 -0.99084 0.00014 0.00000 0.00012 0.00016 -0.99068 Z2 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 X3 3.37769 -0.00008 0.00000 -0.00008 -0.00006 3.37763 Y3 1.30044 -0.00002 0.00000 0.00002 0.00006 1.30050 Z3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X4 2.04365 0.00000 0.00000 0.00002 0.00004 2.04369 Y4 3.57866 0.00000 0.00000 0.00003 0.00007 3.57872 Z4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 X5 -0.59639 0.00002 0.00000 0.00005 0.00007 -0.59632 Y5 3.56991 -0.00008 0.00000 -0.00007 -0.00002 3.56989 Z5 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 X6 -1.91204 0.00006 0.00000 0.00009 0.00011 -1.91193 Y6 1.29077 0.00019 0.00000 0.00010 0.00015 1.29091 Z6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 X7 3.10287 -0.00003 0.00000 -0.00046 -0.00044 3.10243 Y7 -2.77021 -0.00005 0.00000 -0.00026 -0.00022 -2.77043 Z7 -0.00013 0.00000 0.00000 0.00000 -0.00001 -0.00014 X8 5.43003 0.00002 0.00000 -0.00001 0.00001 5.43004 Y8 1.30785 0.00000 0.00000 -0.00004 0.00000 1.30785 Z8 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X9 3.06173 0.00000 0.00000 0.00001 0.00004 3.06177 Y9 5.36141 0.00000 0.00000 0.00004 0.00008 5.36149 Z9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 X10 -1.63294 -0.00001 0.00000 -0.00003 -0.00001 -1.63295 Y10 5.34127 0.00002 0.00000 -0.00003 0.00001 5.34128 Z10 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 X11 -3.96264 -0.00003 0.00000 0.00001 0.00003 -3.96261 Y11 1.26469 -0.00005 0.00000 -0.00056 -0.00052 1.26417 Z11 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X12 -1.91647 0.00004 0.00000 0.00010 0.00012 -1.91635 Y12 -3.35596 0.00007 0.00000 0.00018 0.00022 -3.35574 Z12 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 X13 -3.00669 0.00004 0.00000 0.00012 0.00014 -3.00655 Y13 -5.26508 0.00008 0.00000 0.00024 0.00028 -5.26480 Z13 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.317746D-07 Optimization completed. -- Stationary point found. 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 47 minutes 37.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 17:21:10 2010.