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= 5964. 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; ----------------- Phenyl isocyanide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31228 -0.55354 -0.00002 C 1.08817 -0.54885 -0.00004 C 1.7657 0.66865 -0.00002 C 1.0559 1.87163 0.00004 C -0.34079 1.85705 0.00007 C -1.03249 0.64755 0.00004 N -0.99342 -1.76088 -0.00003 C -1.57397 -2.78992 -0.00005 H 1.62421 -1.49182 -0.00008 H 2.85174 0.67591 -0.00004 H 1.58954 2.81752 0.00005 H -0.8962 2.79036 0.00011 H -2.11679 0.61871 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 -0.312284 -0.553538 -0.000015 2 6 0 1.088171 -0.548850 -0.000041 3 6 0 1.765697 0.668653 -0.000016 4 6 0 1.055905 1.871629 0.000036 5 6 0 -0.340786 1.857053 0.000067 6 6 0 -1.032488 0.647548 0.000042 7 7 0 -0.993424 -1.760879 -0.000034 8 6 0 -1.573971 -2.789916 -0.000051 9 1 0 1.624214 -1.491824 -0.000081 10 1 0 2.851741 0.675915 -0.000038 11 1 0 1.589541 2.817517 0.000054 12 1 0 -0.896195 2.790362 0.000110 13 1 0 -2.116790 0.618707 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400463 0.000000 3 C 2.410758 1.393325 0.000000 4 C 2.784489 2.420695 1.396767 0.000000 5 C 2.410760 2.798266 2.418587 1.396767 0.000000 6 C 1.400465 2.434864 2.798264 2.420694 1.393324 7 N 1.386227 2.408745 3.676327 4.170716 3.676326 8 C 2.567730 3.479853 4.807814 5.352219 4.807813 9 H 2.151838 1.084685 2.165105 3.411128 3.882809 10 H 3.394497 2.147144 1.086069 2.157490 3.404015 11 H 3.870523 3.403498 2.156072 1.086034 2.156074 12 H 3.394498 3.884334 3.404015 2.157490 1.086068 13 H 2.151836 3.411007 3.882808 3.411130 2.165107 6 7 8 9 10 6 C 0.000000 7 N 2.408745 0.000000 8 C 3.479851 1.181503 0.000000 9 H 3.411009 2.631429 3.451584 0.000000 10 H 3.884333 4.552281 5.621291 2.491168 0.000000 11 H 3.403498 5.256750 6.438254 4.309481 2.485882 12 H 2.147143 4.552279 5.621288 4.968861 4.303245 13 H 1.084686 2.631422 3.451574 4.295283 4.968860 11 12 13 11 H 0.000000 12 H 2.485885 0.000000 13 H 4.309484 2.491171 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 0.635552 0.000002 -0.000015 2 6 0 -0.056662 1.217433 -0.000041 3 6 0 -1.449963 1.209293 -0.000016 4 6 0 -2.148937 -0.000001 0.000036 5 6 0 -1.449961 -1.209295 0.000067 6 6 0 -0.056661 -1.217432 0.000042 7 7 0 2.021778 0.000000 -0.000034 8 6 0 3.203282 0.000000 -0.000051 9 1 0 0.501236 2.147644 -0.000081 10 1 0 -1.989928 2.151621 -0.000038 11 1 0 -3.234972 0.000000 0.000054 12 1 0 -1.989925 -2.151624 0.000110 13 1 0 0.501243 -2.147639 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6595233 1.6311327 1.2662006 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.201018391937 0.000003638242 -0.000028660720 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 1.201018391937 0.000003638242 -0.000028660720 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 1.201018391937 0.000003638242 -0.000028660720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.201018391937 0.000003638242 -0.000028660720 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.107074724353 2.300614565657 -0.000076691890 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 -0.107074724353 2.300614565657 -0.000076691890 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 -0.107074724353 2.300614565657 -0.000076691890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.107074724353 2.300614565657 -0.000076691890 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.740033255585 2.285231989473 -0.000029956695 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 -2.740033255585 2.285231989473 -0.000029956695 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 -2.740033255585 2.285231989473 -0.000029956695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.740033255585 2.285231989473 -0.000029956695 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.060903167412 -0.000002320225 0.000067778807 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 -4.060903167412 -0.000002320225 0.000067778807 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 -4.060903167412 -0.000002320225 0.000067778807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.060903167412 -0.000002320225 0.000067778807 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.740029558491 -2.285235939116 0.000126435717 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 -2.740029558491 -2.285235939116 0.000126435717 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 -2.740029558491 -2.285235939116 0.000126435717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.740029558491 -2.285235939116 0.000126435717 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.107073212551 -2.300612126247 0.000078698023 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 -0.107073212551 -2.300612126247 0.000078698023 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 -0.107073212551 -2.300612126247 0.000078698023 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.107073212551 -2.300612126247 0.000078698023 0.8000000000D+00 0.1000000000D+01 Atom N7 Shell 25 S 6 bf 91 - 91 3.820607578415 0.000000000000 -0.000064769985 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 N7 Shell 26 SP 3 bf 92 - 95 3.820607578415 0.000000000000 -0.000064769985 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 N7 Shell 27 SP 1 bf 96 - 99 3.820607578415 0.000000000000 -0.000064769985 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 28 D 1 bf 100 - 105 3.820607578415 0.000000000000 -0.000064769985 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 6.053325377560 0.000000000000 -0.000096568029 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 C8 Shell 30 SP 3 bf 107 - 110 6.053325377560 0.000000000000 -0.000096568029 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 C8 Shell 31 SP 1 bf 111 - 114 6.053325377560 0.000000000000 -0.000096568029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 6.053325377560 0.000000000000 -0.000096568029 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 0.947198530268 4.058458415246 -0.000152825365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 0.947198530268 4.058458415246 -0.000152825365 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -3.760419879812 4.065974700567 -0.000071947732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -3.760419879812 4.065974700567 -0.000071947732 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -6.113210908485 0.000000000000 0.000102674301 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -6.113210908485 0.000000000000 0.000102674301 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -3.760412446007 -4.065979611293 0.000207524622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -3.760412446007 -4.065979611293 0.000207524622 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.947212548495 -4.058449468093 0.000121752787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.947212548495 -4.058449468093 0.000121752787 0.1612777588D+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 303.0373644922 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) = -324.457894773 A.U. after 15 cycles Convg = 0.6835D-08 -V/T = 2.0096 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 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. 33 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= 2.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 236 with in-core refinement. Isotropic polarizability for W= 0.000000 72.69 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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0.00321 31 3 C 1S 1.99189 32 2S 0.71179 33 2PX 0.75775 34 2PY 0.75873 35 2PZ 0.56040 36 3S 0.52472 37 3PX 0.19030 38 3PY 0.21608 39 3PZ 0.42060 40 4XX 0.00278 41 4YY 0.00999 42 4ZZ -0.02447 43 4XY 0.01335 44 4XZ 0.00522 45 4YZ 0.00303 46 4 C 1S 1.99189 47 2S 0.71210 48 2PX 0.75483 49 2PY 0.76032 50 2PZ 0.56000 51 3S 0.51257 52 3PX 0.22318 53 3PY 0.17166 54 3PZ 0.42064 55 4XX 0.01489 56 4YY 0.00040 57 4ZZ -0.02434 58 4XY 0.01074 59 4XZ 0.00203 60 4YZ 0.00594 61 5 C 1S 1.99189 62 2S 0.71179 63 2PX 0.75775 64 2PY 0.75873 65 2PZ 0.56040 66 3S 0.52472 67 3PX 0.19030 68 3PY 0.21608 69 3PZ 0.42060 70 4XX 0.00278 71 4YY 0.00999 72 4ZZ -0.02447 73 4XY 0.01335 74 4XZ 0.00522 75 4YZ 0.00303 76 6 C 1S 1.99188 77 2S 0.71223 78 2PX 0.76585 79 2PY 0.74664 80 2PZ 0.57043 81 3S 0.50580 82 3PX 0.19148 83 3PY 0.20091 84 3PZ 0.42360 85 4XX 0.00318 86 4YY 0.00855 87 4ZZ -0.02442 88 4XY 0.01405 89 4XZ 0.00516 90 4YZ 0.00321 91 7 N 1S 1.99186 92 2S 0.78721 93 2PX 0.87049 94 2PY 0.83743 95 2PZ 0.82068 96 3S 0.81851 97 3PX 0.10187 98 3PY 0.55645 99 3PZ 0.54563 100 4XX 0.01561 101 4YY -0.02308 102 4ZZ -0.02341 103 4XY 0.00843 104 4XZ 0.01013 105 4YZ 0.00006 106 8 C 1S 1.99314 107 2S 0.81472 108 2PX 0.83782 109 2PY 0.39282 110 2PZ 0.40471 111 3S 1.03615 112 3PX 0.22421 113 3PY 0.18925 114 3PZ 0.19517 115 4XX -0.00734 116 4YY -0.02038 117 4ZZ -0.02055 118 4XY 0.01794 119 4XZ 0.01735 120 4YZ 0.00000 121 9 H 1S 0.52945 122 2S 0.31233 123 10 H 1S 0.53202 124 2S 0.32270 125 11 H 1S 0.53231 126 2S 0.32573 127 12 H 1S 0.53202 128 2S 0.32270 129 13 H 1S 0.52945 130 2S 0.31233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731300 0.533630 -0.011624 -0.038058 -0.011625 0.533629 2 C 0.533630 4.929591 0.526254 -0.037528 -0.040992 -0.066278 3 C -0.011624 0.526254 4.860036 0.544673 -0.023779 -0.040992 4 C -0.038058 -0.037528 0.544673 4.851200 0.544673 -0.037528 5 C -0.011625 -0.040992 -0.023779 0.544673 4.860036 0.526255 6 C 0.533629 -0.066278 -0.040992 -0.037528 0.526255 4.929590 7 N 0.105477 -0.053734 0.005093 0.000307 0.005093 -0.053733 8 C -0.057895 0.000334 -0.000018 0.000010 -0.000018 0.000334 9 H -0.037535 0.354356 -0.039688 0.004603 0.000189 0.005485 10 H 0.003726 -0.037987 0.359532 -0.041080 0.004473 0.000707 11 H 0.000508 0.004729 -0.041998 0.362060 -0.041998 0.004729 12 H 0.003726 0.000707 0.004473 -0.041080 0.359532 -0.037988 13 H -0.037535 0.005485 0.000189 0.004603 -0.039688 0.354356 7 8 9 10 11 12 1 C 0.105477 -0.057895 -0.037535 0.003726 0.000508 0.003726 2 C -0.053734 0.000334 0.354356 -0.037987 0.004729 0.000707 3 C 0.005093 -0.000018 -0.039688 0.359532 -0.041998 0.004473 4 C 0.000307 0.000010 0.004603 -0.041080 0.362060 -0.041080 5 C 0.005093 -0.000018 0.000189 0.004473 -0.041998 0.359532 6 C -0.053733 0.000334 0.005485 0.000707 0.004729 -0.037988 7 N 6.603975 0.718157 -0.006257 -0.000116 0.000002 -0.000116 8 C 0.718157 5.412082 0.001020 -0.000001 0.000000 -0.000001 9 H -0.006257 0.001020 0.565525 -0.005625 -0.000151 0.000014 10 H -0.000116 -0.000001 -0.005625 0.576593 -0.005329 -0.000181 11 H 0.000002 0.000000 -0.000151 -0.005329 0.580969 -0.005329 12 H -0.000116 -0.000001 0.000014 -0.000181 -0.005329 0.576592 13 H -0.006257 0.001020 -0.000153 0.000014 -0.000151 -0.005625 13 1 C -0.037535 2 C 0.005485 3 C 0.000189 4 C 0.004603 5 C -0.039688 6 C 0.354356 7 N -0.006257 8 C 0.001020 9 H -0.000153 10 H 0.000014 11 H -0.000151 12 H -0.005625 13 H 0.565525 Mulliken atomic charges: 1 1 C 0.282275 2 C -0.118568 3 C -0.142151 4 C -0.116853 5 C -0.142151 6 C -0.118568 7 N -0.317892 8 C -0.075027 9 H 0.158217 10 H 0.145273 11 H 0.141955 12 H 0.145273 13 H 0.158217 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282275 2 C 0.039649 3 C 0.003122 4 C 0.025102 5 C 0.003122 6 C 0.039649 7 N -0.317892 8 C -0.075027 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.365656 2 C -0.054739 3 C -0.007049 4 C -0.025139 5 C -0.007048 6 C -0.054740 7 N -0.496337 8 C 0.103754 9 H 0.049185 10 H 0.025490 11 H 0.026292 12 H 0.025491 13 H 0.049185 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365656 2 C -0.005554 3 C 0.018441 4 C 0.001153 5 C 0.018442 6 C -0.005555 7 N -0.496337 8 C 0.103754 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 884.6797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8754 Y= 0.0000 Z= 0.0001 Tot= 3.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4042 YY= -39.2357 ZZ= -47.8277 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2483 YY= 7.9202 ZZ= -0.6719 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.0611 YYY= 0.0000 ZZZ= -0.0001 XYY= -4.1796 XXY= 0.0000 XXZ= 0.0012 XZZ= 1.9239 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.3060 YYYY= -267.6399 ZZZZ= -47.9256 XXXY= 0.0000 XXXZ= 0.0096 YYYX= 0.0000 YYYZ= 0.0027 ZZZX= 0.0073 ZZZY= 0.0048 XXYY= -184.2611 XXZZ= -161.7329 YYZZ= -62.5876 XXYZ= 0.0008 YYXZ= 0.0020 ZZXY= 0.0000 N-N= 3.030373644922D+02 E-N=-1.357613155222D+03 KE= 3.213638950538D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.37450 21.95199 2 (A)--O -10.26287 15.88300 3 (A)--O -10.22120 15.88519 4 (A)--O -10.21428 15.87850 5 (A)--O -10.21428 15.87927 6 (A)--O -10.21170 15.87827 7 (A)--O -10.21160 15.88102 8 (A)--O -10.21019 15.88452 9 (A)--O -0.96351 2.09883 10 (A)--O -0.87069 1.60415 11 (A)--O -0.78086 1.76393 12 (A)--O -0.76836 1.60682 13 (A)--O -0.67020 1.73060 14 (A)--O -0.63078 1.45833 15 (A)--O -0.57591 1.37135 16 (A)--O -0.51398 1.27035 17 (A)--O -0.48156 1.42337 18 (A)--O -0.46002 1.30254 19 (A)--O -0.44352 1.21494 20 (A)--O -0.42279 1.17172 21 (A)--O -0.38417 1.43776 22 (A)--O -0.37941 1.42152 23 (A)--O -0.35885 1.17676 24 (A)--O -0.34098 1.55962 25 (A)--O -0.30194 1.57307 26 (A)--O -0.27224 1.12477 27 (A)--O -0.25817 1.24976 28 (A)--V -0.04142 1.38016 29 (A)--V -0.02096 1.36050 30 (A)--V 0.03056 1.60528 31 (A)--V 0.06334 1.64614 32 (A)--V 0.07660 1.00260 33 (A)--V 0.12855 0.97106 34 (A)--V 0.13908 1.07896 35 (A)--V 0.15800 1.80003 36 (A)--V 0.16824 1.17000 37 (A)--V 0.17355 1.20211 38 (A)--V 0.22161 2.49622 39 (A)--V 0.25833 1.41699 40 (A)--V 0.28478 1.49482 41 (A)--V 0.31718 1.88573 42 (A)--V 0.33297 1.79908 43 (A)--V 0.36829 1.20806 44 (A)--V 0.44925 1.62095 45 (A)--V 0.45632 1.61330 46 (A)--V 0.49833 1.98423 47 (A)--V 0.52551 1.82705 48 (A)--V 0.54235 2.29442 49 (A)--V 0.54428 2.77738 50 (A)--V 0.54658 1.99815 51 (A)--V 0.55879 2.04572 52 (A)--V 0.57227 2.26412 53 (A)--V 0.57916 2.03014 54 (A)--V 0.59611 1.93067 55 (A)--V 0.59894 2.06425 56 (A)--V 0.60043 2.09447 57 (A)--V 0.64435 2.19297 58 (A)--V 0.64626 1.98435 59 (A)--V 0.66686 2.21002 60 (A)--V 0.67456 2.42362 61 (A)--V 0.74862 2.19976 62 (A)--V 0.79028 2.45553 63 (A)--V 0.82147 2.72539 64 (A)--V 0.82358 2.74432 65 (A)--V 0.85005 2.57430 66 (A)--V 0.85926 2.70714 67 (A)--V 0.86983 2.68613 68 (A)--V 0.89615 2.79601 69 (A)--V 0.90817 2.66775 70 (A)--V 0.93930 3.42772 71 (A)--V 0.95497 2.30903 72 (A)--V 0.99003 2.63962 73 (A)--V 1.02422 2.48440 74 (A)--V 1.10732 2.42678 75 (A)--V 1.11918 2.39689 76 (A)--V 1.15497 2.34089 77 (A)--V 1.19767 2.42817 78 (A)--V 1.22547 2.39038 79 (A)--V 1.32015 2.56725 80 (A)--V 1.33676 2.49201 81 (A)--V 1.41465 2.60164 82 (A)--V 1.42357 2.53934 83 (A)--V 1.42796 2.62197 84 (A)--V 1.43584 2.61919 85 (A)--V 1.46983 2.67015 86 (A)--V 1.48803 2.68892 87 (A)--V 1.49662 2.86531 88 (A)--V 1.53186 2.65381 89 (A)--V 1.56783 2.67641 90 (A)--V 1.74377 3.04501 91 (A)--V 1.78012 3.16680 92 (A)--V 1.79295 3.19373 93 (A)--V 1.80840 3.00141 94 (A)--V 1.86392 3.09720 95 (A)--V 1.92626 3.38956 96 (A)--V 1.92666 3.04790 97 (A)--V 1.94891 3.49409 98 (A)--V 1.95747 3.14983 99 (A)--V 1.99604 3.30318 100 (A)--V 2.03236 3.63290 101 (A)--V 2.04991 3.65665 102 (A)--V 2.11354 3.35587 103 (A)--V 2.12892 3.34343 104 (A)--V 2.14029 3.57330 105 (A)--V 2.14852 3.53749 106 (A)--V 2.26794 3.51753 107 (A)--V 2.28579 3.55339 108 (A)--V 2.29165 3.57696 109 (A)--V 2.42302 4.19587 110 (A)--V 2.46099 3.98492 111 (A)--V 2.51692 4.22766 112 (A)--V 2.57238 4.12005 113 (A)--V 2.63351 3.93502 114 (A)--V 2.67352 4.60904 115 (A)--V 2.70387 4.52775 116 (A)--V 2.70679 4.50947 117 (A)--V 2.75299 4.32917 118 (A)--V 2.80351 4.20276 119 (A)--V 2.86800 4.67097 120 (A)--V 3.17773 4.96595 121 (A)--V 3.27613 5.95810 122 (A)--V 3.45092 6.10122 123 (A)--V 3.94237 9.74044 124 (A)--V 4.07001 10.17239 125 (A)--V 4.09403 10.19566 126 (A)--V 4.15264 10.11244 127 (A)--V 4.24194 10.47288 128 (A)--V 4.30506 10.14706 129 (A)--V 4.43794 10.02607 130 (A)--V 4.75200 10.35334 Total kinetic energy from orbitals= 3.213638950538D+02 Exact polarizability: 113.725 0.000 75.966 -0.001 -0.002 28.385 Approx polarizability: 187.017 0.000 128.018 -0.002 -0.003 42.932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565640 -0.001000471 0.000000988 2 6 0.000408795 0.000596105 -0.000000336 3 6 -0.000114325 -0.000181082 -0.000000164 4 6 -0.000026436 -0.000047013 0.000000242 5 6 -0.000095289 -0.000191258 -0.000000243 6 6 0.000298794 0.000656424 -0.000000251 7 7 0.000023356 0.000040757 -0.000000327 8 6 0.000115042 0.000203983 0.000000008 9 1 0.000042849 -0.000162042 0.000000011 10 1 0.000071123 -0.000001166 0.000000029 11 1 0.000040232 0.000071776 0.000000017 12 1 -0.000037943 0.000060610 0.000000002 13 1 -0.000160556 -0.000046623 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000471 RMS 0.000257602 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000566( 1) -0.001000( 14) 0.000001( 27) 2 C 0.000409( 2) 0.000596( 15) 0.000000( 28) 3 C -0.000114( 3) -0.000181( 16) 0.000000( 29) 4 C -0.000026( 4) -0.000047( 17) 0.000000( 30) 5 C -0.000095( 5) -0.000191( 18) 0.000000( 31) 6 C 0.000299( 6) 0.000656( 19) 0.000000( 32) 7 N 0.000023( 7) 0.000041( 20) 0.000000( 33) 8 C 0.000115( 8) 0.000204( 21) 0.000000( 34) 9 H 0.000043( 9) -0.000162( 22) 0.000000( 35) 10 H 0.000071( 10) -0.000001( 23) 0.000000( 36) 11 H 0.000040( 11) 0.000072( 24) 0.000000( 37) 12 H -0.000038( 12) 0.000061( 25) 0.000000( 38) 13 H -0.000161( 13) -0.000047( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.001000471 RMS 0.000257602 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 303.0373644922 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 303.0373644922 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) = -324.460979219 A.U. after 10 cycles Convg = 0.8174D-08 -V/T = 2.0096 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 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= 4.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37966 -10.26274 -10.22549 -10.21385 -10.21385 Alpha occ. eigenvalues -- -10.20945 -10.20937 -10.20745 -0.96715 -0.87006 Alpha occ. eigenvalues -- -0.78083 -0.76707 -0.67028 -0.62952 -0.57490 Alpha occ. eigenvalues -- -0.51215 -0.48071 -0.45810 -0.44216 -0.42484 Alpha occ. eigenvalues -- -0.38162 -0.37937 -0.35908 -0.34348 -0.30869 Alpha occ. eigenvalues -- -0.27082 -0.25794 Alpha virt. eigenvalues -- -0.04208 -0.01946 0.02510 0.06083 0.07938 Alpha virt. eigenvalues -- 0.13021 0.14172 0.15823 0.17369 0.17558 Alpha virt. eigenvalues -- 0.22114 0.25768 0.28725 0.31906 0.33406 Alpha virt. eigenvalues -- 0.36161 0.44938 0.45442 0.49859 0.52656 Alpha virt. eigenvalues -- 0.54391 0.54406 0.54535 0.55509 0.57384 Alpha virt. eigenvalues -- 0.58058 0.59980 0.60012 0.60126 0.63873 Alpha virt. eigenvalues -- 0.64605 0.66813 0.67220 0.74917 0.79043 Alpha virt. eigenvalues -- 0.82326 0.82837 0.85166 0.85531 0.87076 Alpha virt. eigenvalues -- 0.89824 0.90842 0.93794 0.95626 0.98933 Alpha virt. eigenvalues -- 1.02475 1.10850 1.12049 1.15699 1.19706 Alpha virt. eigenvalues -- 1.22660 1.31790 1.33454 1.41624 1.42513 Alpha virt. eigenvalues -- 1.42696 1.43615 1.47189 1.48967 1.49525 Alpha virt. eigenvalues -- 1.52789 1.56373 1.74085 1.78064 1.79358 Alpha virt. eigenvalues -- 1.80620 1.86566 1.92190 1.92736 1.95023 Alpha virt. eigenvalues -- 1.95465 1.99490 2.03310 2.05113 2.11332 Alpha virt. eigenvalues -- 2.13029 2.14112 2.14967 2.26924 2.28713 Alpha virt. eigenvalues -- 2.29274 2.41882 2.45910 2.51785 2.57380 Alpha virt. eigenvalues -- 2.63483 2.67442 2.70525 2.70812 2.75411 Alpha virt. eigenvalues -- 2.79988 2.86937 3.17662 3.27430 3.45002 Alpha virt. eigenvalues -- 3.93857 4.07203 4.09539 4.15309 4.23849 Alpha virt. eigenvalues -- 4.30649 4.43898 4.75214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.741528 0.532482 -0.011568 -0.038309 -0.011569 0.532481 2 C 0.532482 4.930516 0.526867 -0.037520 -0.040966 -0.065799 3 C -0.011568 0.526867 4.857465 0.544447 -0.024216 -0.040966 4 C -0.038309 -0.037520 0.544447 4.846803 0.544446 -0.037520 5 C -0.011569 -0.040966 -0.024216 0.544446 4.857464 0.526868 6 C 0.532481 -0.065799 -0.040966 -0.037520 0.526868 4.930515 7 N 0.106127 -0.053701 0.005056 0.000286 0.005056 -0.053700 8 C -0.060062 0.000360 -0.000019 0.000011 -0.000019 0.000360 9 H -0.039254 0.354237 -0.039341 0.004648 0.000177 0.005494 10 H 0.003718 -0.038235 0.360371 -0.039629 0.004424 0.000710 11 H 0.000523 0.004619 -0.040696 0.363353 -0.040696 0.004619 12 H 0.003718 0.000710 0.004424 -0.039629 0.360371 -0.038235 13 H -0.039254 0.005494 0.000177 0.004648 -0.039341 0.354237 7 8 9 10 11 12 1 C 0.106127 -0.060062 -0.039254 0.003718 0.000523 0.003718 2 C -0.053701 0.000360 0.354237 -0.038235 0.004619 0.000710 3 C 0.005056 -0.000019 -0.039341 0.360371 -0.040696 0.004424 4 C 0.000286 0.000011 0.004648 -0.039629 0.363353 -0.039629 5 C 0.005056 -0.000019 0.000177 0.004424 -0.040696 0.360371 6 C -0.053700 0.000360 0.005494 0.000710 0.004619 -0.038235 7 N 6.589872 0.728717 -0.006331 -0.000114 0.000002 -0.000114 8 C 0.728717 5.420017 0.001046 -0.000001 0.000000 -0.000001 9 H -0.006331 0.001046 0.571320 -0.005620 -0.000149 0.000014 10 H -0.000114 -0.000001 -0.005620 0.568099 -0.005147 -0.000177 11 H 0.000002 0.000000 -0.000149 -0.005147 0.564860 -0.005147 12 H -0.000114 -0.000001 0.000014 -0.000177 -0.005147 0.568099 13 H -0.006331 0.001046 -0.000155 0.000014 -0.000149 -0.005620 13 1 C -0.039254 2 C 0.005494 3 C 0.000177 4 C 0.004648 5 C -0.039341 6 C 0.354237 7 N -0.006331 8 C 0.001046 9 H -0.000155 10 H 0.000014 11 H -0.000149 12 H -0.005620 13 H 0.571320 Mulliken atomic charges: 1 1 C 0.279438 2 C -0.119065 3 C -0.141999 4 C -0.116034 5 C -0.141999 6 C -0.119065 7 N -0.314824 8 C -0.091456 9 H 0.153914 10 H 0.151586 11 H 0.154006 12 H 0.151586 13 H 0.153914 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.279438 2 C 0.034849 3 C 0.009587 4 C 0.037971 5 C 0.009587 6 C 0.034849 7 N -0.314824 8 C -0.091456 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.337468 2 C -0.048270 3 C -0.011281 4 C -0.017638 5 C -0.011280 6 C -0.048271 7 N -0.456588 8 C 0.065896 9 H 0.045975 10 H 0.030806 11 H 0.036403 12 H 0.030806 13 H 0.045975 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.337468 2 C -0.002295 3 C 0.019525 4 C 0.018765 5 C 0.019526 6 C -0.002296 7 N -0.456588 8 C 0.065896 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 884.7658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4223 Y= 0.0000 Z= 0.0001 Tot= 4.4223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5931 YY= -39.1639 ZZ= -47.8265 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3986 YY= 8.0305 ZZ= -0.6320 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.0240 YYY= 0.0000 ZZZ= -0.0001 XYY= -4.9380 XXY= 0.0000 XXZ= 0.0013 XZZ= 1.5884 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.7934 YYYY= -267.1166 ZZZZ= -47.9208 XXXY= 0.0000 XXXZ= 0.0096 YYYX= 0.0000 YYYZ= 0.0027 ZZZX= 0.0073 ZZZY= 0.0048 XXYY= -183.5420 XXZZ= -161.8616 YYZZ= -62.5502 XXYZ= 0.0007 YYXZ= 0.0020 ZZXY= 0.0000 N-N= 3.030373644922D+02 E-N=-1.357613325222D+03 KE= 3.213620687983D+02 Exact polarizability: 114.020 0.000 75.921 -0.001 -0.002 28.381 Approx polarizability: 187.974 0.000 127.976 -0.002 -0.003 42.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167513 -0.000001056 0.000000993 2 6 -0.000581578 0.000002000 -0.000000330 3 6 0.000255508 0.000236804 -0.000000170 4 6 -0.000126077 0.000000074 0.000000249 5 6 0.000255017 -0.000236411 -0.000000231 6 6 -0.000580060 -0.000001165 -0.000000249 7 7 0.002348489 0.000000317 -0.000000355 8 6 -0.001474176 -0.000000035 0.000000032 9 1 0.000060511 0.000218469 0.000000004 10 1 -0.000068329 -0.000074034 0.000000031 11 1 0.000086819 -0.000000229 0.000000009 12 1 -0.000068543 0.000073723 -0.000000006 13 1 0.000059933 -0.000218457 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348489 RMS 0.000474479 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 303.0373644922 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 303.0373644922 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) = -324.455216442 A.U. after 10 cycles Convg = 0.8175D-08 -V/T = 2.0096 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 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= 6.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36937 -10.26303 -10.21691 -10.21479 -10.21479 Alpha occ. eigenvalues -- -10.21397 -10.21381 -10.21293 -0.95993 -0.87138 Alpha occ. eigenvalues -- -0.78092 -0.76971 -0.67013 -0.63208 -0.57695 Alpha occ. eigenvalues -- -0.51589 -0.48249 -0.46192 -0.44495 -0.42097 Alpha occ. eigenvalues -- -0.38670 -0.37975 -0.35856 -0.33813 -0.29516 Alpha occ. eigenvalues -- -0.27369 -0.25833 Alpha virt. eigenvalues -- -0.04096 -0.02248 0.03598 0.06587 0.07335 Alpha virt. eigenvalues -- 0.12647 0.13645 0.15789 0.16305 0.17192 Alpha virt. eigenvalues -- 0.22188 0.25899 0.28224 0.31536 0.33183 Alpha virt. eigenvalues -- 0.37495 0.44899 0.45830 0.49772 0.52443 Alpha virt. eigenvalues -- 0.54056 0.54316 0.54907 0.56249 0.57070 Alpha virt. eigenvalues -- 0.57764 0.59243 0.59666 0.60100 0.64270 Alpha virt. eigenvalues -- 0.65387 0.66562 0.67707 0.74818 0.79002 Alpha virt. eigenvalues -- 0.81877 0.81929 0.84880 0.86323 0.86857 Alpha virt. eigenvalues -- 0.89423 0.90750 0.94075 0.95386 0.99084 Alpha virt. eigenvalues -- 1.02368 1.10616 1.11793 1.15296 1.19826 Alpha virt. eigenvalues -- 1.22430 1.32236 1.33879 1.41305 1.42200 Alpha virt. eigenvalues -- 1.42916 1.43541 1.46774 1.48638 1.49793 Alpha virt. eigenvalues -- 1.53590 1.57198 1.74651 1.77970 1.79226 Alpha virt. eigenvalues -- 1.81057 1.86213 1.92486 1.93141 1.94755 Alpha virt. eigenvalues -- 1.96055 1.99718 2.03160 2.04868 2.11370 Alpha virt. eigenvalues -- 2.12752 2.13947 2.14735 2.26664 2.28442 Alpha virt. eigenvalues -- 2.29053 2.42715 2.46286 2.51598 2.57095 Alpha virt. eigenvalues -- 2.63217 2.67260 2.70247 2.70542 2.75187 Alpha virt. eigenvalues -- 2.80714 2.86660 3.17884 3.27787 3.45188 Alpha virt. eigenvalues -- 3.94611 4.06793 4.09264 4.15218 4.24540 Alpha virt. eigenvalues -- 4.30361 4.43688 4.75185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721402 0.534620 -0.011681 -0.037809 -0.011681 0.534619 2 C 0.534620 4.928940 0.525529 -0.037551 -0.041004 -0.066790 3 C -0.011681 0.525529 4.862817 0.544836 -0.023339 -0.041004 4 C -0.037809 -0.037551 0.544836 4.855955 0.544835 -0.037551 5 C -0.011681 -0.041004 -0.023339 0.544835 4.862817 0.525530 6 C 0.534619 -0.066790 -0.041004 -0.037551 0.525530 4.928939 7 N 0.104920 -0.053765 0.005129 0.000328 0.005129 -0.053765 8 C -0.055741 0.000310 -0.000017 0.000010 -0.000017 0.000310 9 H -0.035846 0.354446 -0.040017 0.004557 0.000202 0.005475 10 H 0.003734 -0.037719 0.358616 -0.042569 0.004524 0.000704 11 H 0.000491 0.004844 -0.043342 0.360497 -0.043342 0.004844 12 H 0.003734 0.000704 0.004524 -0.042569 0.358616 -0.037720 13 H -0.035846 0.005475 0.000202 0.004557 -0.040017 0.354446 7 8 9 10 11 12 1 C 0.104920 -0.055741 -0.035846 0.003734 0.000491 0.003734 2 C -0.053765 0.000310 0.354446 -0.037719 0.004844 0.000704 3 C 0.005129 -0.000017 -0.040017 0.358616 -0.043342 0.004524 4 C 0.000328 0.000010 0.004557 -0.042569 0.360497 -0.042569 5 C 0.005129 -0.000017 0.000202 0.004524 -0.043342 0.358616 6 C -0.053765 0.000310 0.005475 0.000704 0.004844 -0.037720 7 N 6.618143 0.707363 -0.006184 -0.000118 0.000002 -0.000118 8 C 0.707363 5.404511 0.000995 -0.000001 0.000000 -0.000001 9 H -0.006184 0.000995 0.559774 -0.005631 -0.000152 0.000014 10 H -0.000118 -0.000001 -0.005631 0.585220 -0.005518 -0.000185 11 H 0.000002 0.000000 -0.000152 -0.005518 0.597619 -0.005518 12 H -0.000118 -0.000001 0.000014 -0.000185 -0.005518 0.585220 13 H -0.006184 0.000995 -0.000152 0.000014 -0.000152 -0.005631 13 1 C -0.035846 2 C 0.005475 3 C 0.000202 4 C 0.004557 5 C -0.040017 6 C 0.354446 7 N -0.006184 8 C 0.000995 9 H -0.000152 10 H 0.000014 11 H -0.000152 12 H -0.005631 13 H 0.559774 Mulliken atomic charges: 1 1 C 0.285084 2 C -0.118039 3 C -0.142252 4 C -0.117527 5 C -0.142252 6 C -0.118039 7 N -0.320881 8 C -0.058718 9 H 0.162519 10 H 0.138929 11 H 0.129728 12 H 0.138929 13 H 0.162519 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.285084 2 C 0.044480 3 C -0.003324 4 C 0.012201 5 C -0.003323 6 C 0.044480 7 N -0.320881 8 C -0.058718 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.393247 2 C -0.061072 3 C -0.002878 4 C -0.032504 5 C -0.002877 6 C -0.061072 7 N -0.535134 8 C 0.141036 9 H 0.052407 10 H 0.020181 11 H 0.016080 12 H 0.020181 13 H 0.052407 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.393247 2 C -0.008665 3 C 0.017303 4 C -0.016425 5 C 0.017304 6 C -0.008666 7 N -0.535134 8 C 0.141036 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 884.6033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3297 Y= 0.0000 Z= 0.0001 Tot= 3.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2270 YY= -39.3082 ZZ= -47.8297 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1054 YY= 7.8135 ZZ= -0.7081 XY= 0.0000 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.1153 YYY= 0.0000 ZZZ= -0.0001 XYY= -3.4206 XXY= 0.0000 XXZ= 0.0011 XZZ= 2.2576 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.0562 YYYY= -268.1715 ZZZZ= -47.9318 XXXY= 0.0000 XXXZ= 0.0095 YYYX= 0.0000 YYYZ= 0.0027 ZZZX= 0.0073 ZZZY= 0.0048 XXYY= -184.9930 XXZZ= -161.6166 YYZZ= -62.6264 XXYZ= 0.0008 YYXZ= 0.0020 ZZXY= 0.0000 N-N= 3.030373644922D+02 E-N=-1.357612164664D+03 KE= 3.213657270103D+02 Exact polarizability: 113.498 0.000 76.007 -0.001 -0.002 28.390 Approx polarizability: 186.252 0.000 128.057 -0.002 -0.003 42.954 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002608704 -0.000001052 0.000000981 2 6 -0.000895132 0.000159745 -0.000000342 3 6 0.000196961 -0.000241620 -0.000000160 4 6 0.000215526 0.000000077 0.000000235 5 6 0.000196472 0.000242006 -0.000000255 6 6 -0.000893617 -0.000158913 -0.000000251 7 7 -0.002648246 0.000000314 -0.000000296 8 6 0.001167551 -0.000000032 -0.000000017 9 1 0.000185912 0.000019446 0.000000019 10 1 -0.000011317 0.000208268 0.000000027 11 1 -0.000296614 -0.000000227 0.000000025 12 1 -0.000011529 -0.000208578 0.000000011 13 1 0.000185332 -0.000019434 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648246 RMS 0.000666370 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 303.0373644922 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 303.0373644977 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) = -324.458030406 A.U. after 9 cycles Convg = 0.7180D-08 -V/T = 2.0096 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 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= 8.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37450 -10.26288 -10.22121 -10.21561 -10.21301 Alpha occ. eigenvalues -- -10.21297 -10.21053 -10.20999 -0.96351 -0.87071 Alpha occ. eigenvalues -- -0.78087 -0.76837 -0.67021 -0.63080 -0.57593 Alpha occ. eigenvalues -- -0.51401 -0.48158 -0.46006 -0.44351 -0.42280 Alpha occ. eigenvalues -- -0.38416 -0.37937 -0.35888 -0.34097 -0.30194 Alpha occ. eigenvalues -- -0.27223 -0.25818 Alpha virt. eigenvalues -- -0.04143 -0.02098 0.03055 0.06334 0.07619 Alpha virt. eigenvalues -- 0.12862 0.13888 0.15800 0.16642 0.17579 Alpha virt. eigenvalues -- 0.22160 0.25826 0.28484 0.31712 0.33304 Alpha virt. eigenvalues -- 0.36829 0.44923 0.45632 0.49829 0.52550 Alpha virt. eigenvalues -- 0.54220 0.54439 0.54655 0.55877 0.57214 Alpha virt. eigenvalues -- 0.57916 0.59589 0.59933 0.60041 0.64433 Alpha virt. eigenvalues -- 0.64625 0.66690 0.67458 0.74865 0.79001 Alpha virt. eigenvalues -- 0.82147 0.82357 0.85005 0.85925 0.86987 Alpha virt. eigenvalues -- 0.89628 0.90819 0.93934 0.95497 0.99002 Alpha virt. eigenvalues -- 1.02423 1.10731 1.11912 1.15501 1.19769 Alpha virt. eigenvalues -- 1.22546 1.32014 1.33676 1.41463 1.42357 Alpha virt. eigenvalues -- 1.42796 1.43582 1.46982 1.48804 1.49662 Alpha virt. eigenvalues -- 1.53185 1.56782 1.74376 1.78011 1.79294 Alpha virt. eigenvalues -- 1.80839 1.86391 1.92624 1.92666 1.94889 Alpha virt. eigenvalues -- 1.95748 1.99604 2.03235 2.04990 2.11353 Alpha virt. eigenvalues -- 2.12891 2.14028 2.14852 2.26793 2.28578 Alpha virt. eigenvalues -- 2.29164 2.42301 2.46098 2.51691 2.57237 Alpha virt. eigenvalues -- 2.63350 2.67352 2.70386 2.70678 2.75299 Alpha virt. eigenvalues -- 2.80350 2.86800 3.17772 3.27613 3.45091 Alpha virt. eigenvalues -- 3.94236 4.06994 4.09407 4.15263 4.24194 Alpha virt. eigenvalues -- 4.30505 4.43793 4.75200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731398 0.534164 -0.011598 -0.038057 -0.011643 0.532980 2 C 0.534164 4.932578 0.526035 -0.037264 -0.040993 -0.066275 3 C -0.011598 0.526035 4.863877 0.544582 -0.023779 -0.041005 4 C -0.038057 -0.037264 0.544582 4.851284 0.544669 -0.037788 5 C -0.011643 -0.040993 -0.023779 0.544669 4.856459 0.526442 6 C 0.532980 -0.066275 -0.041005 -0.037788 0.526442 4.926879 7 N 0.105463 -0.053632 0.005112 0.000307 0.005075 -0.053834 8 C -0.057896 0.000298 -0.000015 0.000010 -0.000021 0.000371 9 H -0.037756 0.352897 -0.041268 0.004701 0.000155 0.005632 10 H 0.003840 -0.039556 0.358330 -0.041703 0.004565 0.000686 11 H 0.000509 0.004736 -0.042999 0.362060 -0.040996 0.004723 12 H 0.003616 0.000728 0.004384 -0.040461 0.360554 -0.036469 13 H -0.037302 0.005343 0.000222 0.004507 -0.038162 0.355632 7 8 9 10 11 12 1 C 0.105463 -0.057896 -0.037756 0.003840 0.000509 0.003616 2 C -0.053632 0.000298 0.352897 -0.039556 0.004736 0.000728 3 C 0.005112 -0.000015 -0.041268 0.358330 -0.042999 0.004384 4 C 0.000307 0.000010 0.004701 -0.041703 0.362060 -0.040461 5 C 0.005075 -0.000021 0.000155 0.004565 -0.040996 0.360554 6 C -0.053834 0.000371 0.005632 0.000686 0.004723 -0.036469 7 N 6.604025 0.718113 -0.006297 -0.000118 0.000002 -0.000114 8 C 0.718113 5.412126 0.001064 -0.000001 0.000000 0.000000 9 H -0.006297 0.001064 0.578370 -0.005858 -0.000152 0.000014 10 H -0.000118 -0.000001 -0.005858 0.589928 -0.005434 -0.000181 11 H 0.000002 0.000000 -0.000152 -0.005434 0.580962 -0.005226 12 H -0.000114 0.000000 0.000014 -0.000181 -0.005226 0.563610 13 H -0.006221 0.000978 -0.000153 0.000014 -0.000149 -0.005402 13 1 C -0.037302 2 C 0.005343 3 C 0.000222 4 C 0.004507 5 C -0.038162 6 C 0.355632 7 N -0.006221 8 C 0.000978 9 H -0.000153 10 H 0.000014 11 H -0.000149 12 H -0.005402 13 H 0.553028 Mulliken atomic charges: 1 1 C 0.282282 2 C -0.119059 3 C -0.141878 4 C -0.116847 5 C -0.142326 6 C -0.117974 7 N -0.317882 8 C -0.075028 9 H 0.148651 10 H 0.135487 11 H 0.141964 12 H 0.154946 13 H 0.167664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282282 2 C 0.029592 3 C -0.006391 4 C 0.025117 5 C 0.012620 6 C 0.049690 7 N -0.317882 8 C -0.075028 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.365694 2 C -0.055307 3 C -0.009756 4 C -0.025132 5 C -0.004291 6 C -0.054171 7 N -0.496360 8 C 0.103791 9 H 0.042114 10 H 0.017461 11 H 0.026302 12 H 0.033460 13 H 0.056195 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365694 2 C -0.013193 3 C 0.007705 4 C 0.001170 5 C 0.029169 6 C 0.002024 7 N -0.496360 8 C 0.103791 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 884.6818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8753 Y= -0.3649 Z= 0.0001 Tot= 3.8924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4042 YY= -39.2384 ZZ= -47.8279 XY= 0.1499 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2474 YY= 7.9185 ZZ= -0.6711 XY= 0.1499 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.0582 YYY= -1.8829 ZZZ= -0.0001 XYY= -4.1779 XXY= -1.1657 XXZ= 0.0012 XZZ= 1.9240 YZZ= -0.2026 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.3019 YYYY= -267.6699 ZZZZ= -47.9260 XXXY= 0.2630 XXXZ= 0.0095 YYYX= 1.2893 YYYZ= 0.0027 ZZZX= 0.0073 ZZZY= 0.0048 XXYY= -184.2713 XXZZ= -161.7335 YYZZ= -62.5894 XXYZ= 0.0008 YYXZ= 0.0020 ZZXY= 0.1067 N-N= 3.030373644977D+02 E-N=-1.357612870086D+03 KE= 3.213638782942D+02 Exact polarizability: 113.720 -0.043 75.968 -0.001 -0.002 28.385 Approx polarizability: 187.015 -0.027 128.027 -0.002 -0.003 42.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001153155 -0.000381549 0.000000990 2 6 -0.000840357 0.000029850 -0.000000325 3 6 0.000389583 -0.000202496 -0.000000153 4 6 0.000051325 0.000124159 0.000000244 5 6 0.000031076 -0.000179640 -0.000000227 6 6 -0.000591945 -0.000097673 -0.000000247 7 7 -0.000048972 0.000239529 -0.000000332 8 6 -0.000232223 0.000349990 0.000000009 9 1 0.000244051 0.000146716 0.000000000 10 1 -0.000159324 0.000178704 0.000000020 11 1 -0.000082923 -0.000119234 0.000000013 12 1 0.000080693 0.000025110 -0.000000010 13 1 0.000005862 -0.000113466 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153155 RMS 0.000286544 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 303.0373644922 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 303.0373644868 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) = -324.458030412 A.U. after 9 cycles Convg = 0.7182D-08 -V/T = 2.0096 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 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= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37450 -10.26288 -10.22121 -10.21561 -10.21301 Alpha occ. eigenvalues -- -10.21297 -10.21053 -10.20999 -0.96351 -0.87071 Alpha occ. eigenvalues -- -0.78087 -0.76837 -0.67021 -0.63080 -0.57593 Alpha occ. eigenvalues -- -0.51401 -0.48158 -0.46006 -0.44351 -0.42280 Alpha occ. eigenvalues -- -0.38416 -0.37937 -0.35888 -0.34097 -0.30194 Alpha occ. eigenvalues -- -0.27223 -0.25818 Alpha virt. eigenvalues -- -0.04143 -0.02098 0.03055 0.06334 0.07619 Alpha virt. eigenvalues -- 0.12862 0.13888 0.15800 0.16642 0.17579 Alpha virt. eigenvalues -- 0.22160 0.25826 0.28484 0.31712 0.33304 Alpha virt. eigenvalues -- 0.36829 0.44923 0.45632 0.49829 0.52550 Alpha virt. eigenvalues -- 0.54220 0.54439 0.54655 0.55877 0.57214 Alpha virt. eigenvalues -- 0.57916 0.59589 0.59933 0.60041 0.64433 Alpha virt. eigenvalues -- 0.64625 0.66690 0.67458 0.74865 0.79001 Alpha virt. eigenvalues -- 0.82147 0.82357 0.85005 0.85925 0.86987 Alpha virt. eigenvalues -- 0.89628 0.90819 0.93934 0.95497 0.99002 Alpha virt. eigenvalues -- 1.02423 1.10731 1.11912 1.15501 1.19769 Alpha virt. eigenvalues -- 1.22546 1.32014 1.33676 1.41463 1.42357 Alpha virt. eigenvalues -- 1.42796 1.43582 1.46982 1.48804 1.49662 Alpha virt. eigenvalues -- 1.53185 1.56782 1.74376 1.78011 1.79294 Alpha virt. eigenvalues -- 1.80839 1.86391 1.92624 1.92666 1.94889 Alpha virt. eigenvalues -- 1.95748 1.99604 2.03235 2.04990 2.11353 Alpha virt. eigenvalues -- 2.12891 2.14028 2.14852 2.26793 2.28578 Alpha virt. eigenvalues -- 2.29164 2.42301 2.46098 2.51691 2.57237 Alpha virt. eigenvalues -- 2.63350 2.67352 2.70386 2.70678 2.75299 Alpha virt. eigenvalues -- 2.80350 2.86800 3.17772 3.27613 3.45091 Alpha virt. eigenvalues -- 3.94236 4.06994 4.09407 4.15263 4.24194 Alpha virt. eigenvalues -- 4.30505 4.43793 4.75200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731398 0.532981 -0.011642 -0.038057 -0.011598 0.534163 2 C 0.532981 4.926879 0.526441 -0.037788 -0.041005 -0.066275 3 C -0.011642 0.526441 4.856459 0.544670 -0.023779 -0.040993 4 C -0.038057 -0.037788 0.544670 4.851284 0.544581 -0.037264 5 C -0.011598 -0.041005 -0.023779 0.544581 4.863877 0.526036 6 C 0.534163 -0.066275 -0.040993 -0.037264 0.526036 4.932578 7 N 0.105462 -0.053835 0.005075 0.000307 0.005112 -0.053631 8 C -0.057896 0.000371 -0.000021 0.000010 -0.000015 0.000298 9 H -0.037302 0.355632 -0.038162 0.004507 0.000222 0.005343 10 H 0.003616 -0.036469 0.360554 -0.040461 0.004384 0.000728 11 H 0.000509 0.004723 -0.040996 0.362060 -0.042999 0.004736 12 H 0.003840 0.000686 0.004565 -0.041703 0.358330 -0.039556 13 H -0.037756 0.005632 0.000155 0.004701 -0.041268 0.352897 7 8 9 10 11 12 1 C 0.105462 -0.057896 -0.037302 0.003616 0.000509 0.003840 2 C -0.053835 0.000371 0.355632 -0.036469 0.004723 0.000686 3 C 0.005075 -0.000021 -0.038162 0.360554 -0.040996 0.004565 4 C 0.000307 0.000010 0.004507 -0.040461 0.362060 -0.041703 5 C 0.005112 -0.000015 0.000222 0.004384 -0.042999 0.358330 6 C -0.053631 0.000298 0.005343 0.000728 0.004736 -0.039556 7 N 6.604025 0.718113 -0.006221 -0.000114 0.000002 -0.000118 8 C 0.718113 5.412126 0.000978 0.000000 0.000000 -0.000001 9 H -0.006221 0.000978 0.553028 -0.005402 -0.000149 0.000014 10 H -0.000114 0.000000 -0.005402 0.563610 -0.005226 -0.000181 11 H 0.000002 0.000000 -0.000149 -0.005226 0.580962 -0.005434 12 H -0.000118 -0.000001 0.000014 -0.000181 -0.005434 0.589928 13 H -0.006297 0.001064 -0.000153 0.000014 -0.000152 -0.005858 13 1 C -0.037756 2 C 0.005632 3 C 0.000155 4 C 0.004701 5 C -0.041268 6 C 0.352897 7 N -0.006297 8 C 0.001064 9 H -0.000153 10 H 0.000014 11 H -0.000152 12 H -0.005858 13 H 0.578370 Mulliken atomic charges: 1 1 C 0.282282 2 C -0.117974 3 C -0.142326 4 C -0.116847 5 C -0.141878 6 C -0.119059 7 N -0.317882 8 C -0.075028 9 H 0.167664 10 H 0.154946 11 H 0.141964 12 H 0.135487 13 H 0.148651 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282282 2 C 0.049690 3 C 0.012620 4 C 0.025117 5 C -0.006391 6 C 0.029592 7 N -0.317882 8 C -0.075028 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.365694 2 C -0.054171 3 C -0.004292 4 C -0.025133 5 C -0.009755 6 C -0.055308 7 N -0.496360 8 C 0.103791 9 H 0.056195 10 H 0.033460 11 H 0.026302 12 H 0.017462 13 H 0.042114 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365694 2 C 0.002025 3 C 0.029168 4 C 0.001170 5 C 0.007706 6 C -0.013193 7 N -0.496360 8 C 0.103791 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 884.6818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8753 Y= 0.3649 Z= 0.0001 Tot= 3.8924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4042 YY= -39.2384 ZZ= -47.8279 XY= -0.1499 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2474 YY= 7.9185 ZZ= -0.6711 XY= -0.1499 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.0582 YYY= 1.8830 ZZZ= -0.0001 XYY= -4.1779 XXY= 1.1657 XXZ= 0.0012 XZZ= 1.9240 YZZ= 0.2026 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.3019 YYYY= -267.6699 ZZZZ= -47.9260 XXXY= -0.2630 XXXZ= 0.0096 YYYX= -1.2893 YYYZ= 0.0027 ZZZX= 0.0073 ZZZY= 0.0048 XXYY= -184.2713 XXZZ= -161.7335 YYZZ= -62.5894 XXYZ= 0.0008 YYXZ= 0.0020 ZZXY= -0.1067 N-N= 3.030373644868D+02 E-N=-1.357612870138D+03 KE= 3.213638782893D+02 Exact polarizability: 113.720 0.043 75.968 -0.001 -0.002 28.385 Approx polarizability: 187.015 0.027 128.027 -0.002 -0.003 42.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001153152 0.000379441 0.000000985 2 6 -0.000593461 0.000098507 -0.000000346 3 6 0.000031566 0.000180028 -0.000000175 4 6 0.000051323 -0.000124008 0.000000240 5 6 0.000389092 0.000202887 -0.000000260 6 6 -0.000838840 -0.000029017 -0.000000256 7 7 -0.000048971 -0.000238898 -0.000000321 8 6 -0.000232222 -0.000350057 0.000000007 9 1 0.000006442 0.000113477 0.000000022 10 1 0.000080907 -0.000025421 0.000000038 11 1 -0.000082923 0.000118777 0.000000020 12 1 -0.000159537 -0.000179014 0.000000015 13 1 0.000243474 -0.000146703 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153152 RMS 0.000286421 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 303.0373644922 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 303.0373644922 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) = -324.457945410 A.U. after 8 cycles Convg = 0.5199D-08 -V/T = 2.0096 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 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37450 -10.26287 -10.22120 -10.21428 -10.21428 Alpha occ. eigenvalues -- -10.21171 -10.21160 -10.21019 -0.96351 -0.87069 Alpha occ. eigenvalues -- -0.78086 -0.76837 -0.67020 -0.63078 -0.57591 Alpha occ. eigenvalues -- -0.51399 -0.48157 -0.46002 -0.44353 -0.42279 Alpha occ. eigenvalues -- -0.38417 -0.37941 -0.35885 -0.34098 -0.30194 Alpha occ. eigenvalues -- -0.27224 -0.25817 Alpha virt. eigenvalues -- -0.04143 -0.02097 0.03056 0.06334 0.07660 Alpha virt. eigenvalues -- 0.12855 0.13908 0.15799 0.16824 0.17355 Alpha virt. eigenvalues -- 0.22161 0.25833 0.28477 0.31717 0.33297 Alpha virt. eigenvalues -- 0.36829 0.44925 0.45630 0.49829 0.52555 Alpha virt. eigenvalues -- 0.54235 0.54422 0.54662 0.55879 0.57227 Alpha virt. eigenvalues -- 0.57906 0.59591 0.59903 0.60063 0.64434 Alpha virt. eigenvalues -- 0.64626 0.66689 0.67457 0.74861 0.79029 Alpha virt. eigenvalues -- 0.82147 0.82358 0.85005 0.85925 0.86983 Alpha virt. eigenvalues -- 0.89615 0.90817 0.93930 0.95497 0.99002 Alpha virt. eigenvalues -- 1.02423 1.10732 1.11918 1.15498 1.19767 Alpha virt. eigenvalues -- 1.22547 1.32015 1.33677 1.41465 1.42356 Alpha virt. eigenvalues -- 1.42796 1.43584 1.46983 1.48803 1.49662 Alpha virt. eigenvalues -- 1.53186 1.56783 1.74377 1.78012 1.79294 Alpha virt. eigenvalues -- 1.80839 1.86392 1.92626 1.92666 1.94891 Alpha virt. eigenvalues -- 1.95747 1.99604 2.03236 2.04991 2.11354 Alpha virt. eigenvalues -- 2.12892 2.14029 2.14852 2.26794 2.28579 Alpha virt. eigenvalues -- 2.29165 2.42301 2.46099 2.51692 2.57238 Alpha virt. eigenvalues -- 2.63351 2.67352 2.70387 2.70678 2.75299 Alpha virt. eigenvalues -- 2.80351 2.86800 3.17773 3.27613 3.45092 Alpha virt. eigenvalues -- 3.94236 4.07001 4.09403 4.15264 4.24194 Alpha virt. eigenvalues -- 4.30506 4.43794 4.75200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731447 0.533599 -0.011612 -0.038062 -0.011613 0.533598 2 C 0.533599 4.929657 0.526217 -0.037524 -0.041003 -0.066262 3 C -0.011612 0.526217 4.860084 0.544659 -0.023774 -0.041003 4 C -0.038062 -0.037524 0.544659 4.851228 0.544658 -0.037524 5 C -0.011613 -0.041003 -0.023774 0.544658 4.860084 0.526218 6 C 0.533598 -0.066262 -0.041003 -0.037524 0.526218 4.929657 7 N 0.105396 -0.053739 0.005095 0.000307 0.005095 -0.053739 8 C -0.057915 0.000334 -0.000018 0.000010 -0.000018 0.000334 9 H -0.037535 0.354358 -0.039692 0.004603 0.000189 0.005485 10 H 0.003726 -0.037989 0.359534 -0.041082 0.004473 0.000707 11 H 0.000508 0.004730 -0.042000 0.362061 -0.042000 0.004730 12 H 0.003726 0.000707 0.004473 -0.041082 0.359534 -0.037990 13 H -0.037535 0.005485 0.000189 0.004603 -0.039692 0.354358 7 8 9 10 11 12 1 C 0.105396 -0.057915 -0.037535 0.003726 0.000508 0.003726 2 C -0.053739 0.000334 0.354358 -0.037989 0.004730 0.000707 3 C 0.005095 -0.000018 -0.039692 0.359534 -0.042000 0.004473 4 C 0.000307 0.000010 0.004603 -0.041082 0.362061 -0.041082 5 C 0.005095 -0.000018 0.000189 0.004473 -0.042000 0.359534 6 C -0.053739 0.000334 0.005485 0.000707 0.004730 -0.037990 7 N 6.604096 0.718110 -0.006258 -0.000116 0.000002 -0.000116 8 C 0.718110 5.412160 0.001020 -0.000001 0.000000 -0.000001 9 H -0.006258 0.001020 0.565524 -0.005625 -0.000151 0.000014 10 H -0.000116 -0.000001 -0.005625 0.576591 -0.005329 -0.000181 11 H 0.000002 0.000000 -0.000151 -0.005329 0.580969 -0.005329 12 H -0.000116 -0.000001 0.000014 -0.000181 -0.005329 0.576592 13 H -0.006258 0.001020 -0.000153 0.000014 -0.000151 -0.005625 13 1 C -0.037535 2 C 0.005485 3 C 0.000189 4 C 0.004603 5 C -0.039692 6 C 0.354358 7 N -0.006258 8 C 0.001020 9 H -0.000153 10 H 0.000014 11 H -0.000151 12 H -0.005625 13 H 0.565525 Mulliken atomic charges: 1 1 C 0.282271 2 C -0.118570 3 C -0.142154 4 C -0.116856 5 C -0.142154 6 C -0.118570 7 N -0.317876 8 C -0.075038 9 H 0.158220 10 H 0.145276 11 H 0.141958 12 H 0.145275 13 H 0.158219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282271 2 C 0.039650 3 C 0.003122 4 C 0.025101 5 C 0.003121 6 C 0.039649 7 N -0.317876 8 C -0.075038 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.365677 2 C -0.054755 3 C -0.007068 4 C -0.025129 5 C -0.007067 6 C -0.054755 7 N -0.496352 8 C 0.103771 9 H 0.049190 10 H 0.025501 11 H 0.026296 12 H 0.025501 13 H 0.049190 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365677 2 C -0.005564 3 C 0.018434 4 C 0.001167 5 C 0.018434 6 C -0.005565 7 N -0.496352 8 C 0.103771 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 884.6797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8753 Y= 0.0000 Z= -0.1363 Tot= 3.8777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4040 YY= -39.2356 ZZ= -47.8280 XY= 0.0000 XZ= -0.0415 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2481 YY= 7.9202 ZZ= -0.6721 XY= 0.0000 XZ= -0.0415 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.0606 YYY= 0.0001 ZZZ= -0.1638 XYY= -4.1798 XXY= 0.0000 XXZ= -0.6069 XZZ= 1.9238 YZZ= 0.0000 YYZ= -0.1734 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.3025 YYYY= -267.6395 ZZZZ= -47.9262 XXXY= -0.0001 XXXZ= -0.9649 YYYX= 0.0000 YYYZ= 0.0027 ZZZX= -0.0354 ZZZY= 0.0048 XXYY= -184.2612 XXZZ= -161.7341 YYZZ= -62.5880 XXYZ= 0.0008 YYXZ= 0.0794 ZZXY= 0.0000 N-N= 3.030373644922D+02 E-N=-1.357613094744D+03 KE= 3.213638580894D+02 Exact polarizability: 113.720 0.000 75.964 -0.006 -0.002 28.385 Approx polarizability: 187.018 0.000 128.019 -0.051 -0.003 42.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001150495 -0.000001048 -0.000302976 2 6 -0.000719778 0.000063808 0.000187431 3 6 0.000213745 -0.000010454 0.000201846 4 6 0.000053642 0.000000081 0.000189461 5 6 0.000213263 0.000010870 0.000201767 6 6 -0.000718267 -0.000062961 0.000187516 7 7 -0.000048550 0.000000310 0.000075160 8 6 -0.000233101 -0.000000032 0.000383108 9 1 0.000120485 0.000117466 -0.000232741 10 1 -0.000034288 0.000063155 -0.000218047 11 1 -0.000083053 -0.000000232 -0.000221722 12 1 -0.000034510 -0.000063489 -0.000218074 13 1 0.000119915 -0.000117472 -0.000232729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150495 RMS 0.000289777 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 303.0373644922 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 303.0373644922 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) = -324.457945501 A.U. after 8 cycles Convg = 0.5363D-08 -V/T = 2.0096 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 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37450 -10.26287 -10.22120 -10.21428 -10.21428 Alpha occ. eigenvalues -- -10.21171 -10.21160 -10.21019 -0.96351 -0.87069 Alpha occ. eigenvalues -- -0.78086 -0.76837 -0.67020 -0.63078 -0.57591 Alpha occ. eigenvalues -- -0.51399 -0.48157 -0.46002 -0.44353 -0.42279 Alpha occ. eigenvalues -- -0.38417 -0.37941 -0.35885 -0.34098 -0.30194 Alpha occ. eigenvalues -- -0.27224 -0.25817 Alpha virt. eigenvalues -- -0.04143 -0.02097 0.03056 0.06334 0.07660 Alpha virt. eigenvalues -- 0.12855 0.13908 0.15799 0.16824 0.17355 Alpha virt. eigenvalues -- 0.22161 0.25833 0.28477 0.31717 0.33297 Alpha virt. eigenvalues -- 0.36829 0.44925 0.45630 0.49829 0.52555 Alpha virt. eigenvalues -- 0.54235 0.54422 0.54662 0.55879 0.57227 Alpha virt. eigenvalues -- 0.57906 0.59591 0.59903 0.60063 0.64434 Alpha virt. eigenvalues -- 0.64626 0.66689 0.67457 0.74861 0.79029 Alpha virt. eigenvalues -- 0.82147 0.82358 0.85005 0.85925 0.86983 Alpha virt. eigenvalues -- 0.89615 0.90817 0.93930 0.95497 0.99002 Alpha virt. eigenvalues -- 1.02423 1.10732 1.11918 1.15498 1.19767 Alpha virt. eigenvalues -- 1.22547 1.32015 1.33677 1.41465 1.42356 Alpha virt. eigenvalues -- 1.42796 1.43584 1.46983 1.48803 1.49662 Alpha virt. eigenvalues -- 1.53186 1.56783 1.74377 1.78012 1.79294 Alpha virt. eigenvalues -- 1.80839 1.86392 1.92626 1.92666 1.94891 Alpha virt. eigenvalues -- 1.95747 1.99604 2.03236 2.04991 2.11354 Alpha virt. eigenvalues -- 2.12892 2.14029 2.14852 2.26794 2.28579 Alpha virt. eigenvalues -- 2.29165 2.42301 2.46099 2.51692 2.57238 Alpha virt. eigenvalues -- 2.63351 2.67352 2.70387 2.70678 2.75299 Alpha virt. eigenvalues -- 2.80351 2.86800 3.17773 3.27613 3.45092 Alpha virt. eigenvalues -- 3.94236 4.07001 4.09403 4.15264 4.24194 Alpha virt. eigenvalues -- 4.30506 4.43794 4.75200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731448 0.533599 -0.011612 -0.038062 -0.011613 0.533598 2 C 0.533599 4.929657 0.526217 -0.037524 -0.041003 -0.066262 3 C -0.011612 0.526217 4.860084 0.544659 -0.023774 -0.041003 4 C -0.038062 -0.037524 0.544659 4.851228 0.544658 -0.037524 5 C -0.011613 -0.041003 -0.023774 0.544658 4.860084 0.526218 6 C 0.533598 -0.066262 -0.041003 -0.037524 0.526218 4.929657 7 N 0.105396 -0.053739 0.005095 0.000307 0.005095 -0.053739 8 C -0.057915 0.000334 -0.000018 0.000010 -0.000018 0.000334 9 H -0.037535 0.354358 -0.039692 0.004603 0.000189 0.005485 10 H 0.003726 -0.037989 0.359534 -0.041082 0.004473 0.000707 11 H 0.000508 0.004730 -0.042000 0.362061 -0.042000 0.004730 12 H 0.003726 0.000707 0.004473 -0.041082 0.359534 -0.037989 13 H -0.037535 0.005485 0.000189 0.004603 -0.039692 0.354358 7 8 9 10 11 12 1 C 0.105396 -0.057915 -0.037535 0.003726 0.000508 0.003726 2 C -0.053739 0.000334 0.354358 -0.037989 0.004730 0.000707 3 C 0.005095 -0.000018 -0.039692 0.359534 -0.042000 0.004473 4 C 0.000307 0.000010 0.004603 -0.041082 0.362061 -0.041082 5 C 0.005095 -0.000018 0.000189 0.004473 -0.042000 0.359534 6 C -0.053739 0.000334 0.005485 0.000707 0.004730 -0.037989 7 N 6.604096 0.718111 -0.006258 -0.000116 0.000002 -0.000116 8 C 0.718111 5.412160 0.001020 -0.000001 0.000000 -0.000001 9 H -0.006258 0.001020 0.565525 -0.005625 -0.000151 0.000014 10 H -0.000116 -0.000001 -0.005625 0.576591 -0.005329 -0.000181 11 H 0.000002 0.000000 -0.000151 -0.005329 0.580968 -0.005329 12 H -0.000116 -0.000001 0.000014 -0.000181 -0.005329 0.576590 13 H -0.006258 0.001020 -0.000153 0.000014 -0.000151 -0.005625 13 1 C -0.037535 2 C 0.005485 3 C 0.000189 4 C 0.004603 5 C -0.039692 6 C 0.354358 7 N -0.006258 8 C 0.001020 9 H -0.000153 10 H 0.000014 11 H -0.000151 12 H -0.005625 13 H 0.565524 Mulliken atomic charges: 1 1 C 0.282271 2 C -0.118570 3 C -0.142154 4 C -0.116856 5 C -0.142154 6 C -0.118570 7 N -0.317875 8 C -0.075038 9 H 0.158219 10 H 0.145275 11 H 0.141958 12 H 0.145276 13 H 0.158219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282271 2 C 0.039649 3 C 0.003121 4 C 0.025102 5 C 0.003122 6 C 0.039650 7 N -0.317875 8 C -0.075038 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.365676 2 C -0.054754 3 C -0.007068 4 C -0.025129 5 C -0.007067 6 C -0.054755 7 N -0.496351 8 C 0.103769 9 H 0.049190 10 H 0.025501 11 H 0.026296 12 H 0.025502 13 H 0.049190 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.365676 2 C -0.005565 3 C 0.018433 4 C 0.001167 5 C 0.018434 6 C -0.005565 7 N -0.496351 8 C 0.103769 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 884.6797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8754 Y= 0.0000 Z= 0.1364 Tot= 3.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4040 YY= -39.2356 ZZ= -47.8280 XY= 0.0000 XZ= 0.0416 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2481 YY= 7.9203 ZZ= -0.6721 XY= 0.0000 XZ= 0.0416 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.0607 YYY= 0.0000 ZZZ= 0.1636 XYY= -4.1798 XXY= 0.0000 XXZ= 0.6094 XZZ= 1.9238 YZZ= 0.0000 YYZ= 0.1736 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.3026 YYYY= -267.6395 ZZZZ= -47.9262 XXXY= 0.0000 XXXZ= 0.9841 YYYX= 0.0000 YYYZ= 0.0027 ZZZX= 0.0500 ZZZY= 0.0048 XXYY= -184.2612 XXZZ= -161.7342 YYZZ= -62.5880 XXYZ= 0.0008 YYXZ= -0.0753 ZZXY= 0.0000 N-N= 3.030373644922D+02 E-N=-1.357613095064D+03 KE= 3.213638580752D+02 Exact polarizability: 113.720 0.000 75.964 0.003 -0.002 28.385 Approx polarizability: 187.018 0.000 128.019 0.046 -0.003 42.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001150463 -0.000001060 0.000304950 2 6 -0.000719785 0.000063793 -0.000188102 3 6 0.000213746 -0.000010469 -0.000202175 4 6 0.000053631 0.000000071 -0.000188977 5 6 0.000213247 0.000010832 -0.000202252 6 6 -0.000718264 -0.000062973 -0.000188018 7 7 -0.000048471 0.000000321 -0.000075813 8 6 -0.000233154 -0.000000034 -0.000383092 9 1 0.000120499 0.000117487 0.000232763 10 1 -0.000034290 0.000063173 0.000218105 11 1 -0.000083039 -0.000000224 0.000221755 12 1 -0.000034495 -0.000063460 0.000218079 13 1 0.000119912 -0.000117456 0.000232775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150463 RMS 0.000289860 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= 3.3449054033D-05 Isotropic polarizability= 72.69 Bohr**3. 1 2 3 1 0.113731D+03 2 -0.220019D-04 0.759651D+02 3 -0.144723D-02 -0.163712D-02 0.283852D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.0530072863D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.1723256243D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1914718120D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.138133D+03 K= 2 block: 1 2 1 0.180067D-04 2 -0.227685D+02 0.190322D-03 K= 3 block: 1 2 3 1 -0.203557D-02 2 0.722834D-03 0.493186D-03 3 -0.239436D+01 -0.560709D-05 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.0006 0.0003 0.0008 2.8700 5.0989 10.8040 Low frequencies --- 150.1455 158.3570 341.3027 Diagonal vibrational polarizability: 1.8426482 3.0166403 5.4275950 Diagonal vibrational hyperpolarizability: 68.8691615 -0.0000458 -0.0003622 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 -- 150.1449 158.3570 341.3026 Red. masses -- 6.0572 7.3622 6.2311 Frc consts -- 0.0805 0.1088 0.4277 IR Inten -- 1.4574 2.4247 0.1375 Raman Activ -- 0.2168 5.4695 5.8318 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 0.27 0.00 0.22 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.22 -0.13 0.15 0.00 0.00 0.00 -0.21 3 6 0.00 0.00 -0.06 -0.14 -0.03 0.00 0.00 0.00 -0.09 4 6 0.00 0.00 -0.26 0.00 -0.11 0.00 0.00 0.00 0.24 5 6 0.00 0.00 -0.06 0.14 -0.03 0.00 0.00 0.00 -0.09 6 6 0.00 0.00 0.22 0.13 0.15 0.00 0.00 0.00 -0.21 7 7 0.00 0.00 0.12 0.00 0.20 0.00 0.00 0.00 0.47 8 6 0.00 0.00 -0.44 0.00 -0.59 0.00 0.00 0.00 -0.23 9 1 0.00 0.00 0.31 -0.25 0.22 0.00 0.00 0.00 -0.32 10 1 0.00 0.00 -0.17 -0.26 -0.10 0.00 0.00 0.00 -0.14 11 1 0.00 0.00 -0.55 0.00 -0.23 0.00 0.00 0.00 0.57 12 1 0.00 0.00 -0.17 0.26 -0.10 0.00 0.00 0.00 -0.14 13 1 0.00 0.00 0.31 0.25 0.22 0.00 0.00 0.00 -0.32 4 5 6 A A A Frequencies -- 416.5943 480.7634 487.3574 Red. masses -- 3.0265 8.2697 7.2773 Frc consts -- 0.3095 1.1262 1.0184 IR Inten -- 0.0000 0.0953 1.4679 Raman Activ -- 0.0207 5.2076 1.0657 Depolar (P) -- 0.7500 0.4260 0.7500 Depolar (U) -- 0.8571 0.5975 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 -0.21 0.00 2 6 0.00 0.00 0.21 0.11 0.14 0.00 0.04 -0.24 0.00 3 6 0.00 0.00 -0.21 0.18 0.12 0.00 0.08 0.03 0.00 4 6 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.10 0.00 5 6 0.00 0.00 0.21 0.18 -0.12 0.00 -0.08 0.03 0.00 6 6 0.00 0.00 -0.21 0.11 -0.14 0.00 -0.04 -0.24 0.00 7 7 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.56 0.00 8 6 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 -0.11 0.00 9 1 0.00 0.00 0.45 0.33 0.00 0.00 0.21 -0.35 0.00 10 1 0.00 0.00 -0.45 0.02 0.03 0.00 0.23 0.12 0.00 11 1 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.16 0.00 12 1 0.00 0.00 0.45 0.02 -0.03 0.00 -0.23 0.12 0.00 13 1 0.00 0.00 -0.45 0.33 0.00 0.00 -0.21 -0.35 0.00 7 8 9 A A A Frequencies -- 532.6548 634.4215 701.2358 Red. masses -- 3.3736 6.5599 2.2189 Frc consts -- 0.5639 1.5556 0.6429 IR Inten -- 4.6234 0.0137 16.5655 Raman Activ -- 2.4658 4.4950 0.6673 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 0.31 0.00 0.12 0.00 0.00 0.00 0.14 2 6 0.00 0.00 0.03 0.25 0.17 0.00 0.00 0.00 -0.11 3 6 0.00 0.00 -0.13 0.27 -0.25 0.00 0.00 0.00 0.17 4 6 0.00 0.00 0.19 0.00 -0.13 0.00 0.00 0.00 -0.11 5 6 0.00 0.00 -0.13 -0.27 -0.25 0.00 0.00 0.00 0.17 6 6 0.00 0.00 0.03 -0.25 0.17 0.00 0.00 0.00 -0.11 7 7 0.00 0.00 -0.19 0.00 0.13 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.34 0.13 0.24 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 -0.51 0.15 -0.32 0.00 0.00 0.00 -0.08 11 1 0.00 0.00 0.21 0.00 0.31 0.00 0.00 0.00 -0.56 12 1 0.00 0.00 -0.51 -0.15 -0.32 0.00 0.00 0.00 -0.08 13 1 0.00 0.00 -0.34 -0.13 0.24 0.00 0.00 0.00 -0.53 10 11 12 A A A Frequencies -- 777.0896 787.1817 850.6717 Red. masses -- 1.6051 6.0547 1.2465 Frc consts -- 0.5711 2.2105 0.5315 IR Inten -- 48.3217 6.2218 0.0000 Raman Activ -- 0.0065 8.0446 5.8922 Depolar (P) -- 0.7500 0.1438 0.7500 Depolar (U) -- 0.8571 0.2514 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 -0.11 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.07 -0.10 0.22 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.02 -0.15 0.27 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 0.11 0.23 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.15 -0.27 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.07 -0.10 -0.22 0.00 0.00 0.00 0.08 7 7 0.00 0.00 0.04 0.17 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.23 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.14 0.03 0.15 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.54 -0.47 0.09 0.00 0.00 0.00 0.45 11 1 0.00 0.00 -0.57 0.22 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.54 -0.47 -0.09 0.00 0.00 0.00 -0.45 13 1 0.00 0.00 -0.14 0.03 -0.15 0.00 0.00 0.00 -0.54 13 14 15 A A A Frequencies -- 931.4241 970.1413 999.6525 Red. masses -- 1.4064 1.3413 1.2618 Frc consts -- 0.7189 0.7438 0.7429 IR Inten -- 4.9286 0.0000 0.1704 Raman Activ -- 4.1173 0.0979 0.4924 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 -0.07 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 0.03 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 0.03 7 7 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.56 0.00 0.00 0.44 0.00 0.00 -0.27 10 1 0.00 0.00 0.03 0.00 0.00 -0.54 0.00 0.00 0.51 11 1 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 -0.57 12 1 0.00 0.00 0.03 0.00 0.00 0.54 0.00 0.00 0.51 13 1 0.00 0.00 -0.56 0.00 0.00 -0.44 0.00 0.00 -0.27 16 17 18 A A A Frequencies -- 1019.4773 1054.3643 1109.3306 Red. masses -- 6.2656 2.1716 1.5212 Frc consts -- 3.8368 1.4224 1.1029 IR Inten -- 0.2685 2.7811 4.9941 Raman Activ -- 27.7876 9.1796 0.7169 Depolar (P) -- 0.1050 0.0997 0.7500 Depolar (U) -- 0.1900 0.1813 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.02 0.00 0.00 0.00 -0.05 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 0.05 0.00 -0.03 0.18 0.00 -0.06 0.06 0.00 4 6 0.38 0.00 0.00 -0.14 0.00 0.00 0.00 -0.09 0.00 5 6 -0.02 -0.05 0.00 -0.03 -0.18 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 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 8 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.39 0.00 0.37 -0.26 0.00 0.48 -0.17 0.00 10 1 0.00 0.05 0.00 0.29 0.38 0.00 -0.28 -0.06 0.00 11 1 0.40 0.00 0.00 -0.16 0.00 0.00 0.00 -0.53 0.00 12 1 0.00 -0.05 0.00 0.29 -0.38 0.00 0.28 -0.06 0.00 13 1 -0.16 0.39 0.00 0.37 0.26 0.00 -0.48 -0.17 0.00 19 20 21 A A A Frequencies -- 1194.5253 1201.0752 1229.6932 Red. masses -- 1.1025 1.2443 3.0681 Frc consts -- 0.9269 1.0576 2.7335 IR Inten -- 0.0027 1.5241 7.9501 Raman Activ -- 6.5118 17.6531 40.4061 Depolar (P) -- 0.7500 0.1201 0.2278 Depolar (U) -- 0.8571 0.2145 0.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.00 0.00 0.35 0.00 0.00 2 6 0.00 -0.01 0.00 -0.03 0.02 0.00 0.08 -0.01 0.00 3 6 -0.04 -0.03 0.00 0.02 0.05 0.00 -0.11 0.05 0.00 4 6 0.00 0.07 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.04 -0.03 0.00 0.02 -0.05 0.00 -0.11 -0.05 0.00 6 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.08 0.01 0.00 7 7 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 9 1 0.14 -0.09 0.00 -0.49 0.30 0.00 0.00 0.05 0.00 10 1 -0.41 -0.24 0.00 0.32 0.23 0.00 -0.60 -0.22 0.00 11 1 0.00 0.69 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.41 -0.24 0.00 0.32 -0.23 0.00 -0.60 0.22 0.00 13 1 -0.14 -0.09 0.00 -0.49 -0.30 0.00 0.00 -0.05 0.00 22 23 24 A A A Frequencies -- 1341.0187 1364.1376 1499.9844 Red. masses -- 2.6222 1.9993 2.2535 Frc consts -- 2.7783 2.1920 2.9874 IR Inten -- 0.9209 0.3361 2.7086 Raman Activ -- 0.0029 2.8789 2.3010 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 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 2 6 0.06 -0.07 0.00 -0.15 0.07 0.00 -0.10 -0.06 0.00 3 6 -0.12 -0.10 0.00 0.07 0.02 0.00 0.15 0.00 0.00 4 6 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 5 6 0.12 -0.10 0.00 -0.07 0.02 0.00 -0.15 0.00 0.00 6 6 -0.06 -0.07 0.00 0.15 0.07 0.00 0.10 -0.06 0.00 7 7 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 -0.27 0.00 0.46 -0.30 0.00 0.12 -0.21 0.00 10 1 0.41 0.20 0.00 0.24 0.12 0.00 -0.31 -0.29 0.00 11 1 0.00 0.05 0.00 0.00 0.41 0.00 0.00 -0.65 0.00 12 1 -0.41 0.20 0.00 -0.24 0.12 0.00 0.31 -0.29 0.00 13 1 -0.38 -0.27 0.00 -0.46 -0.30 0.00 -0.12 -0.21 0.00 25 26 27 A A A Frequencies -- 1539.2023 1641.4939 1657.7584 Red. masses -- 2.2234 5.7643 5.5593 Frc consts -- 3.1036 9.1511 9.0015 IR Inten -- 23.5827 4.0089 5.3666 Raman Activ -- 4.9755 3.2084 92.8405 Depolar (P) -- 0.2087 0.7500 0.4932 Depolar (U) -- 0.3453 0.8571 0.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 0.00 -0.31 0.00 0.19 0.00 0.00 2 6 0.08 -0.10 0.00 -0.10 0.20 0.00 -0.29 0.08 0.00 3 6 0.10 0.11 0.00 -0.07 -0.21 0.00 0.29 0.08 0.00 4 6 -0.10 0.00 0.00 0.00 0.38 0.00 -0.15 0.00 0.00 5 6 0.10 -0.11 0.00 0.07 -0.21 0.00 0.29 -0.08 0.00 6 6 0.08 0.10 0.00 0.10 0.20 0.00 -0.29 -0.08 0.00 7 7 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 8 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.42 0.18 0.00 0.29 -0.02 0.00 0.28 -0.27 0.00 10 1 -0.44 -0.20 0.00 0.26 -0.05 0.00 -0.26 -0.25 0.00 11 1 -0.12 0.00 0.00 0.00 -0.51 0.00 -0.17 0.00 0.00 12 1 -0.44 0.20 0.00 -0.26 -0.05 0.00 -0.26 0.25 0.00 13 1 -0.42 -0.18 0.00 -0.29 -0.02 0.00 0.28 0.27 0.00 28 29 30 A A A Frequencies -- 2206.1368 3194.7383 3204.5017 Red. masses -- 13.0046 1.0858 1.0897 Frc consts -- 37.2917 6.5294 6.5927 IR Inten -- 170.7369 0.0131 9.3681 Raman Activ -- 429.1374 45.0571 112.8363 Depolar (P) -- 0.3079 0.7145 0.7500 Depolar (U) -- 0.4708 0.8335 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 0.01 0.00 0.00 0.02 -0.04 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 0.04 0.00 0.03 0.05 0.00 6 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 7 7 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 -0.07 -0.12 0.00 0.11 0.19 0.00 10 1 0.00 -0.01 0.00 -0.26 0.44 0.00 0.33 -0.58 0.00 11 1 -0.01 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 -0.26 -0.44 0.00 -0.33 -0.58 0.00 13 1 0.00 0.02 0.00 -0.07 0.12 0.00 -0.11 0.19 0.00 31 32 33 A A A Frequencies -- 3215.2686 3227.2273 3229.0030 Red. masses -- 1.0939 1.0941 1.0961 Frc consts -- 6.6626 6.7139 6.7337 IR Inten -- 19.5975 8.6773 0.6267 Raman Activ -- 104.4049 8.7684 245.5311 Depolar (P) -- 0.2433 0.7500 0.1427 Depolar (U) -- 0.3913 0.8571 0.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 3 6 0.01 -0.03 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 4 6 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 0.01 0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 6 6 0.01 -0.02 0.00 0.03 -0.05 0.00 -0.03 0.05 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.27 0.00 0.34 0.57 0.00 0.32 0.53 0.00 10 1 -0.18 0.33 0.00 -0.11 0.19 0.00 -0.15 0.26 0.00 11 1 -0.72 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 12 1 -0.18 -0.33 0.00 0.11 0.19 0.00 -0.15 -0.26 0.00 13 1 -0.16 0.27 0.00 -0.34 0.58 0.00 0.32 -0.53 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 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 103.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 318.885731106.434361425.32008 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) 0.27161 0.07828 0.06077 Rotational constants (GHZ): 5.65952 1.63113 1.26620 Zero-point vibrational energy 259278.2 (Joules/Mol) 61.96898 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.02 227.84 491.06 599.39 691.71 (Kelvin) 701.20 766.37 912.79 1008.92 1118.06 1132.58 1223.93 1340.11 1395.82 1438.28 1466.80 1516.99 1596.08 1718.65 1728.08 1769.25 1929.42 1962.69 2158.14 2214.57 2361.74 2385.14 3174.13 4596.51 4610.56 4626.05 4643.25 4645.81 Zero-point correction= 0.098754 (Hartree/Particle) Thermal correction to Energy= 0.104979 Thermal correction to Enthalpy= 0.105923 Thermal correction to Gibbs Free Energy= 0.068433 Sum of electronic and zero-point Energies= -324.359141 Sum of electronic and thermal Energies= -324.352916 Sum of electronic and thermal Enthalpies= -324.351972 Sum of electronic and thermal Free Energies= -324.389461 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.875 23.530 78.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.807 Rotational 0.889 2.981 27.711 Vibrational 64.098 17.569 11.385 Vibration 1 0.618 1.903 2.670 Vibration 2 0.621 1.893 2.569 Vibration 3 0.721 1.593 1.206 Vibration 4 0.780 1.434 0.904 Vibration 5 0.837 1.293 0.708 Vibration 6 0.843 1.278 0.690 Vibration 7 0.888 1.178 0.581 Q Log10(Q) Ln(Q) Total Bot 0.333379D-31 -31.477062 -72.478613 Total V=0 0.884017D+14 13.946461 32.112913 Vib (Bot) 0.319431D-44 -44.495623 -102.454957 Vib (Bot) 1 0.135043D+01 0.130473 0.300425 Vib (Bot) 2 0.127729D+01 0.106288 0.244738 Vib (Bot) 3 0.543600D+00 -0.264721 -0.609542 Vib (Bot) 4 0.422582D+00 -0.374089 -0.861371 Vib (Bot) 5 0.347649D+00 -0.458859 -1.056561 Vib (Bot) 6 0.340998D+00 -0.467248 -1.075879 Vib (Bot) 7 0.299506D+00 -0.523595 -1.205622 Vib (V=0) 0.847032D+01 0.927900 2.136569 Vib (V=0) 1 0.194002D+01 0.287807 0.662700 Vib (V=0) 2 0.187166D+01 0.272228 0.626828 Vib (V=0) 3 0.123858D+01 0.092924 0.213966 Vib (V=0) 4 0.115466D+01 0.062453 0.143803 Vib (V=0) 5 0.110898D+01 0.044925 0.103443 Vib (V=0) 6 0.110521D+01 0.043445 0.100036 Vib (V=0) 7 0.108284D+01 0.034565 0.079588 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.411129D+08 7.613978 17.531832 Rotational 0.253853D+06 5.404583 12.444512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565640 -0.001000471 0.000000988 2 6 0.000408795 0.000596105 -0.000000336 3 6 -0.000114325 -0.000181082 -0.000000164 4 6 -0.000026436 -0.000047013 0.000000242 5 6 -0.000095289 -0.000191258 -0.000000243 6 6 0.000298794 0.000656424 -0.000000251 7 7 0.000023356 0.000040757 -0.000000327 8 6 0.000115042 0.000203983 0.000000008 9 1 0.000042849 -0.000162042 0.000000011 10 1 0.000071123 -0.000001166 0.000000029 11 1 0.000040232 0.000071776 0.000000017 12 1 -0.000037943 0.000060610 0.000000002 13 1 -0.000160556 -0.000046623 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000471 RMS 0.000257602 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000566( 1) -0.001000( 14) 0.000001( 27) 2 C 0.000409( 2) 0.000596( 15) 0.000000( 28) 3 C -0.000114( 3) -0.000181( 16) 0.000000( 29) 4 C -0.000026( 4) -0.000047( 17) 0.000000( 30) 5 C -0.000095( 5) -0.000191( 18) 0.000000( 31) 6 C 0.000299( 6) 0.000656( 19) 0.000000( 32) 7 N 0.000023( 7) 0.000041( 20) 0.000000( 33) 8 C 0.000115( 8) 0.000204( 21) 0.000000( 34) 9 H 0.000043( 9) -0.000162( 22) 0.000000( 35) 10 H 0.000071( 10) -0.000001( 23) 0.000000( 36) 11 H 0.000040( 11) 0.000072( 24) 0.000000( 37) 12 H -0.000038( 12) 0.000061( 25) 0.000000( 38) 13 H -0.000161( 13) -0.000047( 26) 0.000000( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.001000471 RMS 0.000257602 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 --- 0.00525 0.00767 0.01517 0.02070 0.03013 Eigenvalues --- 0.04897 0.04994 0.05312 0.05778 0.06002 Eigenvalues --- 0.07489 0.08029 0.09278 0.10360 0.10515 Eigenvalues --- 0.16056 0.18612 0.18640 0.20785 0.23975 Eigenvalues --- 0.28180 0.39446 0.41777 0.62247 0.68774 Eigenvalues --- 0.82126 0.89673 1.01460 1.08966 1.13720 Eigenvalues --- 1.28050 1.29646 2.41145 Angle between quadratic step and forces= 42.11 degrees. Linear search not attempted -- first point. TrRot= -0.000035 -0.000063 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 -0.59013 -0.00057 0.00000 -0.00085 -0.00089 -0.59102 Y1 -1.04604 -0.00100 0.00000 -0.00150 -0.00157 -1.04760 Z1 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 X2 2.05635 0.00041 0.00000 0.00020 0.00016 2.05651 Y2 -1.03718 0.00060 0.00000 0.00066 0.00060 -1.03658 Z2 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 X3 3.33668 -0.00011 0.00000 -0.00001 -0.00004 3.33664 Y3 1.26357 -0.00018 0.00000 0.00018 0.00012 1.26369 Z3 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X4 1.99537 -0.00003 0.00000 0.00019 0.00016 1.99553 Y4 3.53687 -0.00005 0.00000 0.00034 0.00028 3.53714 Z4 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 X5 -0.64399 -0.00010 0.00000 0.00016 0.00013 -0.64387 Y5 3.50932 -0.00019 0.00000 0.00009 0.00003 3.50935 Z5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 X6 -1.95112 0.00030 0.00000 0.00046 0.00043 -1.95069 Y6 1.22369 0.00066 0.00000 0.00051 0.00045 1.22414 Z6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 X7 -1.87730 0.00002 0.00000 -0.00026 -0.00029 -1.87759 Y7 -3.32758 0.00004 0.00000 -0.00046 -0.00053 -3.32811 Z7 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X8 -2.97437 0.00012 0.00000 -0.00017 -0.00021 -2.97458 Y8 -5.27218 0.00020 0.00000 -0.00031 -0.00038 -5.27255 Z8 -0.00010 0.00000 0.00000 -0.00001 0.00000 -0.00010 X9 3.06932 0.00004 0.00000 0.00042 0.00039 3.06971 Y9 -2.81914 -0.00016 0.00000 0.00020 0.00014 -2.81900 Z9 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 X10 5.38901 0.00007 0.00000 0.00019 0.00016 5.38917 Y10 1.27729 0.00000 0.00000 -0.00005 -0.00011 1.27719 Z10 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X11 3.00380 0.00004 0.00000 0.00030 0.00026 3.00406 Y11 5.32433 0.00007 0.00000 0.00053 0.00047 5.32480 Z11 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 X12 -1.69356 -0.00004 0.00000 -0.00013 -0.00017 -1.69373 Y12 5.27302 0.00006 0.00000 0.00014 0.00008 5.27310 Z12 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 X13 -4.00015 -0.00016 0.00000 -0.00005 -0.00008 -4.00023 Y13 1.16919 -0.00005 0.00000 0.00048 0.00042 1.16960 Z13 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 Item Value Threshold Converged? 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 47 minutes 34.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 18:08:44 2010.