Entering Gaussian System, Link 0=g09 Initial command: /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe "/scr/82004.mgmt.skoltech.ru/pyrrole_molec_CAM-B3LYPp2p_mgf/Gau-5309.inp" -scrdir="/scr/82004.mgmt.skoltech.ru/pyrrole_molec_CAM-B3LYPp2p_mgf/" Entering Link 1 = /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe PID= 5311. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Oct-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=24GB --------------------------------------------- #T CAM-B3LYP 6-31G* gfprint pop(full) Density --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 1.13985 0. C 1.12023 0.35118 0. C -1.12023 0.35118 0. C 0.71095 -0.95769 0. C -0.71095 -0.95769 0. H 0. 2.14665 0. H 2.10865 0.78603 0. H -2.10865 0.78603 0. H 1.3589 -1.82277 0. H -1.3589 -1.82277 0. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370005 0.000000 3 C 1.370005 2.240452 0.000000 4 C 2.214755 1.371367 2.250854 0.000000 5 C 2.214755 2.250854 1.371367 1.421898 0.000000 6 H 1.006797 2.116276 2.116276 3.184711 3.184711 7 H 2.138128 1.079852 3.258027 2.234758 3.315224 8 H 2.138128 3.258027 1.079852 3.315224 2.234758 9 H 3.259410 2.187013 3.297291 1.080835 2.243355 10 H 3.259410 3.297291 2.187013 2.243355 1.080835 6 7 8 9 10 6 H 0.000000 7 H 2.509519 0.000000 8 H 2.509519 4.217300 0.000000 9 H 4.195583 2.714403 4.339328 0.000000 10 H 4.195583 4.339328 2.714403 2.717802 0.000000 Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.118353 2 6 0 0.000000 1.120226 0.329679 3 6 0 0.000000 -1.120226 0.329679 4 6 0 0.000000 0.710949 -0.979191 5 6 0 0.000000 -0.710949 -0.979191 6 1 0 0.000000 0.000000 2.125150 7 1 0 0.000000 2.108650 0.764533 8 1 0 0.000000 -2.108650 0.764533 9 1 0 0.000000 1.358901 -1.844271 10 1 0 0.000000 -1.358901 -1.844271 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1999106 9.0700460 4.5672584 AO basis set (Overlap normalization): Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 2.113380837399 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 N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 2.113380837399 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 N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 2.113380837399 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 2.113380837399 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 2.116920346938 0.623002969271 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 0.000000000000 2.116920346938 0.623002969271 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 0.000000000000 2.116920346938 0.623002969271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 2.116920346938 0.623002969271 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.000000000000 -2.116920346938 0.623002969271 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 0.000000000000 -2.116920346938 0.623002969271 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 0.000000000000 -2.116920346938 0.623002969271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.000000000000 -2.116920346938 0.623002969271 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.000000000000 1.343498904449 -1.850402874279 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 0.000000000000 1.343498904449 -1.850402874279 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 0.000000000000 1.343498904449 -1.850402874279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.000000000000 1.343498904449 -1.850402874279 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.000000000000 -1.343498904449 -1.850402874279 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 0.000000000000 -1.343498904449 -1.850402874279 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 0.000000000000 -1.343498904449 -1.850402874279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.000000000000 -1.343498904449 -1.850402874279 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.000000000000 0.000000000000 4.015951438810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.000000000000 0.000000000000 4.015951438810 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 0.000000000000 3.984771010109 1.444757937061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 0.000000000000 3.984771010109 1.444757937061 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.000000000000 -3.984771010109 1.444757937061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.000000000000 -3.984771010109 1.444757937061 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.000000000000 2.567950731704 -3.485167157316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.000000000000 2.567950731704 -3.485167157316 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.000000000000 -2.567950731704 -3.485167157316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.000000000000 -2.567950731704 -3.485167157316 0.1612777588D+00 0.1000000000D+01 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.2887078344 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -210.048250277 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44493 -10.26840 -10.26838 -10.23087 -10.23041 Alpha occ. eigenvalues -- -1.04868 -0.84161 -0.78956 -0.65338 -0.62728 Alpha occ. eigenvalues -- -0.60771 -0.48638 -0.47879 -0.46694 -0.44363 Alpha occ. eigenvalues -- -0.42729 -0.29008 -0.25730 Alpha virt. eigenvalues -- 0.10540 0.13053 0.15405 0.19476 0.21822 Alpha virt. eigenvalues -- 0.22657 0.23731 0.30097 0.30414 0.39737 Alpha virt. eigenvalues -- 0.42798 0.52287 0.60395 0.61785 0.64988 Alpha virt. eigenvalues -- 0.66516 0.67612 0.68423 0.69576 0.70664 Alpha virt. eigenvalues -- 0.71710 0.76100 0.84261 0.88231 0.89864 Alpha virt. eigenvalues -- 0.92864 0.93377 0.98508 0.99803 1.00333 Alpha virt. eigenvalues -- 1.05701 1.21653 1.23728 1.32368 1.36293 Alpha virt. eigenvalues -- 1.41763 1.44665 1.47504 1.56882 1.57724 Alpha virt. eigenvalues -- 1.63156 1.63303 1.87090 1.96117 2.08188 Alpha virt. eigenvalues -- 2.09989 2.13586 2.19796 2.29627 2.32533 Alpha virt. eigenvalues -- 2.34041 2.34991 2.41755 2.42529 2.64759 Alpha virt. eigenvalues -- 2.68009 2.71689 2.77773 2.77927 3.05107 Alpha virt. eigenvalues -- 3.09741 3.11085 3.98955 4.20649 4.21541 Alpha virt. eigenvalues -- 4.42046 4.55164 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.44493 -10.26840 -10.26838 -10.23087 -10.23041 1 1 N 1S 0.99264 0.00000 -0.00020 0.00008 0.00000 2 2S 0.03483 0.00000 0.00023 0.00022 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00015 0.00000 0.00000 -0.00003 5 2PZ 0.00008 0.00000 0.00007 -0.00011 0.00000 6 3S 0.00389 0.00000 0.00014 -0.00309 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00015 0.00000 0.00000 -0.00079 9 3PZ 0.00031 0.00000 0.00243 0.00141 0.00000 10 4XX -0.00833 0.00000 0.00021 0.00015 0.00000 11 4YY -0.00842 0.00000 -0.00076 0.00016 0.00000 12 4ZZ -0.00833 0.00000 -0.00048 0.00023 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00037 0.00000 0.00000 -0.00001 16 2 C 1S 0.00003 0.70197 0.70189 -0.00632 -0.00645 17 2S 0.00019 0.03521 0.03463 -0.00074 -0.00066 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00031 -0.00058 -0.00058 0.00005 0.00015 20 2PZ 0.00021 0.00037 0.00049 0.00030 0.00012 21 3S -0.00017 -0.01158 -0.00629 0.00516 0.00685 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00015 0.00294 -0.00141 -0.00198 -0.00249 24 3PZ -0.00028 0.00254 -0.00019 -0.00177 -0.00208 25 4XX -0.00002 -0.00676 -0.00697 -0.00007 -0.00006 26 4YY 0.00011 -0.00648 -0.00625 -0.00004 -0.00017 27 4ZZ 0.00008 -0.00661 -0.00654 -0.00018 -0.00027 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00007 -0.00002 -0.00007 -0.00002 -0.00008 31 3 C 1S 0.00003 -0.70197 0.70189 -0.00632 0.00645 32 2S 0.00019 -0.03521 0.03463 -0.00074 0.00066 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00031 -0.00058 0.00058 -0.00005 0.00015 35 2PZ 0.00021 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0.00000 0.00059 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 61 5 C 1S -0.00024 0.00000 0.00000 0.00000 0.00000 62 2S 0.00347 -0.00053 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00218 0.00000 0.00000 64 2PY 0.00267 -0.00134 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00185 66 3S 0.00257 -0.00144 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00161 0.00000 0.00000 68 3PY 0.00074 -0.00164 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 70 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00006 -0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00026 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 78 7 H 1S 0.00002 -0.00002 0.00000 0.00000 0.00004 79 2S 0.00051 -0.00054 0.00000 0.00000 0.00014 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 82 9 H 1S -0.00008 0.00191 0.00000 0.00000 0.00386 83 2S 0.00010 0.00201 0.00000 0.00000 0.00081 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 85 2S -0.00035 0.00021 0.00000 0.00000 0.00026 61 62 63 64 65 61 5 C 1S 2.05160 62 2S -0.01292 0.31714 63 2PX 0.00000 0.00000 0.36136 64 2PY 0.00000 0.00000 0.00000 0.40808 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41519 66 3S -0.02875 0.18636 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.14557 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07463 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06133 70 4XX -0.00087 -0.01176 0.00000 0.00000 0.00000 71 4YY -0.00142 -0.00151 0.00000 0.00000 0.00000 72 4ZZ -0.00156 0.00118 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00021 0.00000 0.00000 0.00073 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00016 0.00000 0.00053 0.00000 80 8 H 1S 0.00000 -0.00014 0.00000 -0.00022 -0.00031 81 2S 0.00017 -0.00254 0.00000 -0.00428 -0.00496 82 9 H 1S 0.00000 -0.00012 0.00000 -0.00041 -0.00008 83 2S 0.00014 -0.00196 0.00000 -0.00691 -0.00194 84 10 H 1S -0.00213 0.03238 0.00000 0.03468 0.06283 85 2S -0.00178 0.01669 0.00000 0.02265 0.04076 66 67 68 69 70 66 3S 0.20957 67 3PX 0.00000 0.18278 68 3PY 0.00000 0.00000 0.04708 69 3PZ 0.00000 0.00000 0.00000 0.04445 70 4XX -0.00738 0.00000 0.00000 0.00000 0.00101 71 4YY 0.00021 0.00000 0.00000 0.00000 0.00007 72 4ZZ 0.00185 0.00000 0.00000 0.00000 -0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00019 0.00000 -0.00001 0.00044 0.00000 77 2S 0.00152 0.00000 -0.00009 0.00304 0.00000 78 7 H 1S 0.00009 0.00000 0.00017 -0.00008 0.00000 79 2S 0.00130 0.00000 0.00240 -0.00072 0.00000 80 8 H 1S -0.00178 0.00000 -0.00126 -0.00134 0.00000 81 2S -0.00798 0.00000 -0.00492 -0.00699 0.00009 82 9 H 1S -0.00303 0.00000 -0.00297 0.00021 0.00000 83 2S -0.01299 0.00000 -0.01163 0.00007 0.00008 84 10 H 1S 0.04601 0.00000 0.01506 0.02371 -0.00079 85 2S 0.04640 0.00000 0.01360 0.01789 -0.00100 71 72 73 74 75 71 4YY 0.00111 72 4ZZ -0.00020 0.00112 73 4XY 0.00000 0.00000 0.00065 74 4XZ 0.00000 0.00000 0.00000 0.00059 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 80 8 H 1S 0.00002 -0.00002 0.00000 0.00000 0.00004 81 2S 0.00051 -0.00054 0.00000 0.00000 0.00014 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 83 2S -0.00035 0.00021 0.00000 0.00000 0.00026 84 10 H 1S -0.00008 0.00191 0.00000 0.00000 0.00386 85 2S 0.00010 0.00201 0.00000 0.00000 0.00081 76 77 78 79 80 76 6 H 1S 0.20282 77 2S 0.06538 0.06256 78 7 H 1S -0.00001 -0.00032 0.20923 79 2S -0.00053 -0.00182 0.10596 0.14158 80 8 H 1S -0.00001 -0.00032 0.00000 0.00000 0.20923 81 2S -0.00053 -0.00182 0.00000 -0.00011 0.10596 82 9 H 1S 0.00000 0.00000 0.00000 -0.00027 0.00000 83 2S 0.00000 -0.00013 -0.00021 -0.00136 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00013 0.00000 -0.00013 -0.00021 81 82 83 84 85 81 2S 0.14158 82 9 H 1S 0.00000 0.20970 83 2S -0.00013 0.11051 0.15207 84 10 H 1S -0.00027 0.00000 -0.00035 0.20970 85 2S -0.00136 -0.00035 -0.00255 0.11051 0.15207 Gross orbital populations: 1 1 1 N 1S 1.99160 2 2S 0.76734 3 2PX 0.92526 4 2PY 0.82061 5 2PZ 0.82096 6 3S 0.82491 7 3PX 0.65899 8 3PY 0.34998 9 3PZ 0.36980 10 4XX -0.02587 11 4YY 0.00013 12 4ZZ 0.02511 13 4XY 0.01063 14 4XZ 0.00235 15 4YZ 0.00879 16 2 C 1S 1.99160 17 2S 0.69980 18 2PX 0.63881 19 2PY 0.70477 20 2PZ 0.73773 21 3S 0.42204 22 3PX 0.45506 23 3PY 0.12672 24 3PZ 0.17902 25 4XX -0.02690 26 4YY 0.01529 27 4ZZ -0.00031 28 4XY 0.00513 29 4XZ 0.00968 30 4YZ 0.02120 31 3 C 1S 1.99160 32 2S 0.69980 33 2PX 0.63881 34 2PY 0.70477 35 2PZ 0.73773 36 3S 0.42204 37 3PX 0.45506 38 3PY 0.12672 39 3PZ 0.17902 40 4XX -0.02690 41 4YY 0.01529 42 4ZZ -0.00031 43 4XY 0.00513 44 4XZ 0.00968 45 4YZ 0.02120 46 4 C 1S 1.99176 47 2S 0.69446 48 2PX 0.61347 49 2PY 0.73706 50 2PZ 0.75023 51 3S 0.50969 52 3PX 0.46911 53 3PY 0.20382 54 3PZ 0.20183 55 4XX -0.02549 56 4YY 0.00297 57 4ZZ 0.00968 58 4XY 0.00543 59 4XZ 0.00470 60 4YZ 0.01249 61 5 C 1S 1.99176 62 2S 0.69446 63 2PX 0.61347 64 2PY 0.73706 65 2PZ 0.75023 66 3S 0.50969 67 3PX 0.46911 68 3PY 0.20382 69 3PZ 0.20183 70 4XX -0.02549 71 4YY 0.00297 72 4ZZ 0.00968 73 4XY 0.00543 74 4XZ 0.00470 75 4YZ 0.01249 76 6 H 1S 0.50257 77 2S 0.16427 78 7 H 1S 0.52312 79 2S 0.33344 80 8 H 1S 0.52312 81 2S 0.33344 82 9 H 1S 0.52369 83 2S 0.35020 84 10 H 1S 0.52369 85 2S 0.35020 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.550614 2 C 0.020371 3 C 0.020371 4 C -0.181200 5 C -0.181200 6 H 0.333166 7 H 0.143440 8 H 0.143440 9 H 0.126112 10 H 0.126112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.217447 2 C 0.163812 3 C 0.163812 4 C -0.055088 5 C -0.055088 Electronic spatial extent (au): = 303.3147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9360 Tot= 1.9360 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.444935 21.956567 2 (B2)--O -10.268401 15.879013 3 (A1)--O -10.268375 15.878074 4 (A1)--O -10.230867 15.873690 5 (B2)--O -10.230412 15.883549 6 (A1)--O -1.048678 1.825505 7 (A1)--O -0.841614 1.656591 8 (B2)--O -0.789558 1.660063 9 (A1)--O -0.653378 1.464733 10 (B2)--O -0.627284 1.479750 11 (A1)--O -0.607712 1.186340 12 (A1)--O -0.486381 1.421155 13 (B2)--O -0.478787 1.414627 14 (B1)--O -0.466941 1.195151 15 (B2)--O -0.443627 1.364967 16 (A1)--O -0.427289 1.375497 17 (B1)--O -0.290083 1.349214 18 (A2)--O -0.257304 1.188949 19 (B1)--V 0.105397 1.573911 20 (A1)--V 0.130532 1.021872 21 (A2)--V 0.154048 1.397375 22 (A1)--V 0.194756 1.099606 23 (B2)--V 0.218217 1.004018 24 (A1)--V 0.226566 1.096014 25 (B2)--V 0.237315 1.062759 26 (B2)--V 0.300968 1.643276 27 (A1)--V 0.304141 1.448653 28 (A1)--V 0.397370 1.369237 29 (B2)--V 0.427979 1.317960 30 (B2)--V 0.522867 2.111605 31 (A1)--V 0.603953 1.491248 32 (B1)--V 0.617851 2.027943 33 (A1)--V 0.649877 2.552691 34 (A2)--V 0.665156 2.006961 35 (B2)--V 0.676123 2.321921 36 (A1)--V 0.684233 2.190003 37 (B1)--V 0.695762 2.151387 38 (B2)--V 0.706638 2.450797 39 (A1)--V 0.717096 2.210955 40 (A2)--V 0.760996 2.284857 41 (B1)--V 0.842611 2.745910 42 (B2)--V 0.882306 2.489647 43 (A1)--V 0.898645 2.603409 44 (B2)--V 0.928643 2.900594 45 (A1)--V 0.933767 3.030949 46 (B2)--V 0.985079 2.696956 47 (B2)--V 0.998032 2.642004 48 (A1)--V 1.003335 2.684009 49 (A1)--V 1.057015 2.339209 50 (B2)--V 1.216532 2.448991 51 (A1)--V 1.237279 2.291577 52 (B2)--V 1.323681 2.334799 53 (A1)--V 1.362928 2.369063 54 (B1)--V 1.417634 2.506567 55 (A2)--V 1.446651 2.528402 56 (B1)--V 1.475042 2.522681 57 (A1)--V 1.568822 2.813467 58 (B2)--V 1.577244 2.542838 59 (A2)--V 1.631558 2.764551 60 (B1)--V 1.633028 2.765293 61 (A1)--V 1.870902 3.052665 62 (A1)--V 1.961171 3.259611 63 (A1)--V 2.081875 3.537290 64 (B2)--V 2.099888 3.565636 65 (B2)--V 2.135855 3.781785 66 (A1)--V 2.197958 3.761233 67 (A2)--V 2.296272 3.428905 68 (B1)--V 2.325331 3.450676 69 (B2)--V 2.340406 3.593123 70 (A1)--V 2.349907 3.776500 71 (A2)--V 2.417555 3.560764 72 (B1)--V 2.425285 3.587914 73 (A2)--V 2.647592 3.811644 74 (A1)--V 2.680089 4.350532 75 (B2)--V 2.716886 4.311559 76 (B2)--V 2.777735 4.548008 77 (A1)--V 2.779270 4.635878 78 (B2)--V 3.051074 4.956991 79 (B2)--V 3.097413 4.561593 80 (A1)--V 3.110853 4.604843 81 (A1)--V 3.989547 10.299146 82 (A1)--V 4.206488 10.197483 83 (B2)--V 4.215408 10.164109 84 (A1)--V 4.420465 10.075724 85 (B2)--V 4.551637 10.218643 Total kinetic energy from orbitals= 2.081068710233D+02 1\1\GINC-NODE16\SP\RCAM-B3LYP\6-31G(d)\C4H5N1\ROOT\05-Oct-2016\0\\#T C AM-B3LYP 6-31G* gfprint pop(full) Density\\\0,1\N,0,0.,1.1398527,0.\C, 0,1.120226,0.3511787,0.\C,0,-1.120226,0.3511787,0.\C,0,0.710949,-0.957 6913,0.\C,0,-0.710949,-0.9576913,0.\H,0,0.,2.1466497,0.\H,0,2.10865,0. 7860327,0.\H,0,-2.10865,0.7860327,0.\H,0,1.358901,-1.8227713,0.\H,0,-1 .358901,-1.8227713,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-210.048 2503\RMSD=2.039e-09\Dipole=0.,0.7616811,0.\Quadrupole=0.8422193,3.1964 3,-4.0386493,0.,0.,0.\PG=C02V [C2(N1H1),SGV(C4H4)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 25.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 5 14:59:03 2016.