Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112112/Gau-486.inp" -scrdir="/scratch/webmo-13362/112112/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 487. 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: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------------- C4H6N(+1) C-protonated pyrrole Cs --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.46195 B2 1.31048 B3 1.43679 B4 1.49036 B5 1.08371 B6 1.08163 B7 1.08543 B8 1.01573 B9 1.09859 B10 1.09859 A1 110.62876 A2 110.54891 A3 102.10963 A4 123.03506 A5 124.67621 A6 127.95654 A7 125.08693 A8 110.36161 A9 110.36161 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 120.49103 D8 -120.49103 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.461946 3 6 0 1.226452 0.000000 1.923642 4 6 0 2.172429 0.000000 0.842210 5 6 0 1.457192 0.000000 -0.312651 6 1 0 1.844241 0.000000 -1.324884 7 1 0 3.247106 0.000000 0.964682 8 1 0 1.431066 0.000000 2.989613 9 1 0 -0.839249 0.000000 2.034107 10 1 0 -0.522599 -0.887515 -0.382249 11 1 0 -0.522599 0.887515 -0.382249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461946 0.000000 3 C 2.281356 1.310476 0.000000 4 C 2.329972 2.259098 1.436791 0.000000 5 C 1.490356 2.296215 2.248165 1.358407 0.000000 6 H 2.270802 3.341803 3.306748 2.191804 1.083707 7 H 3.387375 3.284961 2.236660 1.081633 2.198948 8 H 3.314473 2.093254 1.085431 2.271774 3.302367 9 H 2.200439 1.015730 2.068653 3.238954 3.283431 10 H 1.098593 2.112309 3.027209 3.090334 2.170737 11 H 1.098593 2.112309 3.027209 3.090334 2.170737 6 7 8 9 10 6 H 0.000000 7 H 2.685171 0.000000 8 H 4.334235 2.719991 0.000000 9 H 4.299295 4.223976 2.463193 0.000000 10 H 2.697810 4.100315 3.996741 2.593593 0.000000 11 H 2.697810 4.100315 3.996741 2.593593 1.775030 11 11 H 0.000000 Stoichiometry C4H6N(1+) Framework group CS[SG(C4H4N),X(H2)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171064 0.264404 0.000000 2 7 0 0.000000 1.139559 0.000000 3 6 0 1.104015 0.433515 0.000000 4 6 0 0.804039 -0.971612 0.000000 5 6 0 -0.549198 -1.090012 0.000000 6 1 0 -1.128331 -2.005996 0.000000 7 1 0 1.545469 -1.759147 0.000000 8 1 0 2.080377 0.907728 0.000000 9 1 0 -0.044076 2.154332 0.000000 10 1 0 -1.790097 0.454199 0.887515 11 1 0 -1.790097 0.454199 -0.887515 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6424275 8.2021523 4.3225622 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 168.0022485356 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 2.25D-03 NBF= 65 22 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 65 22 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11280209. 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(RB3LYP) = -210.520428556 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0100 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.62370 -10.48429 -10.44705 -10.42761 -10.40789 Alpha occ. eigenvalues -- -1.21581 -1.01234 -0.96467 -0.83084 -0.79307 Alpha occ. eigenvalues -- -0.78140 -0.68904 -0.66537 -0.64708 -0.61648 Alpha occ. eigenvalues -- -0.59462 -0.56495 -0.48413 Alpha virt. eigenvalues -- -0.27972 -0.15236 -0.11879 -0.06488 -0.05335 Alpha virt. eigenvalues -- -0.03860 -0.02082 -0.02067 -0.01111 0.01146 Alpha virt. eigenvalues -- 0.08042 0.13229 0.22465 0.31776 0.31995 Alpha virt. eigenvalues -- 0.34745 0.35172 0.36903 0.37865 0.38717 Alpha virt. eigenvalues -- 0.44709 0.45509 0.48715 0.50988 0.56788 Alpha virt. eigenvalues -- 0.58669 0.63922 0.64613 0.65389 0.68156 Alpha virt. eigenvalues -- 0.71200 0.72468 0.74635 0.85376 0.94163 Alpha virt. eigenvalues -- 0.98960 1.10696 1.12491 1.14694 1.20581 Alpha virt. eigenvalues -- 1.25930 1.29294 1.29523 1.53339 1.63226 Alpha virt. eigenvalues -- 1.66956 1.69461 1.75212 1.78040 1.86505 Alpha virt. eigenvalues -- 1.87006 1.94741 2.02980 2.03553 2.07232 Alpha virt. eigenvalues -- 2.15312 2.26878 2.28000 2.36919 2.39701 Alpha virt. eigenvalues -- 2.46921 2.59225 2.70562 2.77873 3.67330 Alpha virt. eigenvalues -- 3.85795 3.92129 4.15134 4.23353 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.62370 -10.48429 -10.44705 -10.42761 -10.40789 1 1 C 1S 0.00000 -0.00016 0.99296 -0.00746 0.00013 2 2S 0.00005 -0.00034 0.05013 -0.00068 -0.00004 3 2PX 0.00027 0.00007 0.00068 -0.00012 0.00005 4 2PY 0.00019 0.00007 0.00035 0.00022 0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00023 0.00170 -0.01891 0.00587 -0.00109 7 3PX -0.00016 0.00101 -0.00163 0.00221 -0.00041 8 3PY -0.00013 -0.00081 0.00085 -0.00169 0.00021 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00016 0.00020 -0.00893 -0.00009 0.00009 11 4YY 0.00008 -0.00002 -0.00909 -0.00039 0.00004 12 4ZZ -0.00003 -0.00008 -0.00892 -0.00001 -0.00001 13 4XY 0.00014 0.00002 0.00006 0.00014 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.99261 -0.00022 -0.00013 0.00005 0.00004 17 2S 0.03484 0.00002 -0.00005 0.00012 0.00012 18 2PX 0.00011 -0.00024 0.00011 0.00001 -0.00001 19 2PY -0.00008 0.00011 0.00003 -0.00005 -0.00007 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00454 0.00070 0.00225 -0.00158 -0.00206 22 3PX 0.00012 -0.00030 -0.00160 0.00051 -0.00060 23 3PY 0.00018 0.00105 0.00065 0.00065 0.00084 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00846 -0.00053 -0.00052 0.00008 0.00012 26 4YY -0.00841 -0.00032 -0.00036 0.00016 0.00016 27 4ZZ -0.00843 0.00012 -0.00005 0.00009 0.00007 28 4XY -0.00008 0.00024 -0.00022 -0.00002 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00006 0.99276 0.00006 -0.00008 -0.00285 32 2S 0.00027 0.04895 -0.00041 -0.00013 -0.00049 33 2PX -0.00026 -0.00096 0.00002 -0.00003 0.00010 34 2PY 0.00016 0.00038 0.00008 0.00010 0.00031 35 2PZ 0.00000 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2S 0.78294 18 2PX 0.82242 19 2PY 0.84325 20 2PZ 0.88092 21 3S 0.84058 22 3PX 0.32263 23 3PY 0.39091 24 3PZ 0.59105 25 4XX 0.00156 26 4YY 0.02564 27 4ZZ -0.02414 28 4XY 0.00956 29 4XZ 0.00680 30 4YZ 0.00239 31 3 C 1S 1.99183 32 2S 0.74688 33 2PX 0.76917 34 2PY 0.77562 35 2PZ 0.46424 36 3S 0.44567 37 3PX 0.14194 38 3PY 0.17975 39 3PZ 0.28387 40 4XX 0.01602 41 4YY 0.00253 42 4ZZ -0.02614 43 4XY 0.02087 44 4XZ 0.00741 45 4YZ 0.00903 46 4 C 1S 1.99183 47 2S 0.71467 48 2PX 0.77432 49 2PY 0.73446 50 2PZ 0.58368 51 3S 0.53126 52 3PX 0.17825 53 3PY 0.19743 54 3PZ 0.40643 55 4XX 0.00806 56 4YY 0.00856 57 4ZZ -0.02385 58 4XY 0.01249 59 4XZ 0.00394 60 4YZ 0.00282 61 5 C 1S 1.99197 62 2S 0.72930 63 2PX 0.77966 64 2PY 0.75844 65 2PZ 0.48810 66 3S 0.56173 67 3PX 0.19782 68 3PY 0.22280 69 3PZ 0.33309 70 4XX 0.00276 71 4YY 0.01146 72 4ZZ -0.02465 73 4XY 0.01382 74 4XZ 0.00638 75 4YZ 0.00228 76 6 H 1S 0.51503 77 2S 0.23672 78 7 H 1S 0.51561 79 2S 0.24545 80 8 H 1S 0.51548 81 2S 0.21648 82 9 H 1S 0.48482 83 2S 0.10263 84 10 H 1S 0.50558 85 2S 0.22213 86 11 H 1S 0.50558 87 2S 0.22213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016135 0.265603 -0.098300 -0.050540 0.389274 -0.036266 2 N 0.265603 6.681379 0.439677 -0.050237 -0.077178 0.002768 3 C -0.098300 0.439677 4.738503 0.469626 -0.031293 0.005038 4 C -0.050540 -0.050237 0.469626 4.811611 0.616898 -0.025142 5 C 0.389274 -0.077178 -0.031293 0.616898 4.877075 0.369838 6 H -0.036266 0.002768 0.005038 -0.025142 0.369838 0.437594 7 H 0.005690 0.003122 -0.036284 0.375359 -0.032234 -0.002586 8 H 0.004878 -0.038578 0.363875 -0.026460 0.003299 -0.000095 9 H -0.021996 0.316847 -0.025439 0.004128 0.003429 -0.000049 10 H 0.360870 -0.027636 0.001646 -0.000444 -0.022074 0.000321 11 H 0.360870 -0.027636 0.001646 -0.000444 -0.022074 0.000321 7 8 9 10 11 1 C 0.005690 0.004878 -0.021996 0.360870 0.360870 2 N 0.003122 -0.038578 0.316847 -0.027636 -0.027636 3 C -0.036284 0.363875 -0.025439 0.001646 0.001646 4 C 0.375359 -0.026460 0.004128 -0.000444 -0.000444 5 C -0.032234 0.003299 0.003429 -0.022074 -0.022074 6 H -0.002586 -0.000095 -0.000049 0.000321 0.000321 7 H 0.449009 -0.000733 -0.000075 -0.000103 -0.000103 8 H -0.000733 0.428447 -0.002467 -0.000102 -0.000102 9 H -0.000075 -0.002467 0.313812 -0.000370 -0.000370 10 H -0.000103 -0.000102 -0.000370 0.436684 -0.021078 11 H -0.000103 -0.000102 -0.000370 -0.021078 0.436684 Mulliken charges: 1 1 C -0.196219 2 N -0.488130 3 C 0.171305 4 C -0.124354 5 C -0.074960 6 H 0.248258 7 H 0.238938 8 H 0.268039 9 H 0.412550 10 H 0.272287 11 H 0.272287 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.348355 2 N -0.075580 3 C 0.439344 4 C 0.114584 5 C 0.173297 Electronic spatial extent (au): = 308.9057 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1449 Y= 1.6221 Z= 0.0000 Tot= 1.6286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1121 YY= -16.2456 ZZ= -28.4601 XY= 0.5995 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4938 YY= 4.3604 ZZ= -7.8542 XY= 0.5995 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7577 YYY= 9.7555 ZZZ= 0.0000 XYY= 0.4692 XXY= 1.8252 XXZ= 0.0000 XZZ= -2.9457 YZZ= 2.4236 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.3666 YYYY= -121.1729 ZZZZ= -32.5041 XXXY= 3.2897 XXXZ= 0.0000 YYYX= 2.9672 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.3337 XXZZ= -31.9092 YYZZ= -37.5802 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6408 N-N= 1.680022485356D+02 E-N=-8.152097967566D+02 KE= 2.084292390385D+02 Symmetry A' KE= 2.011103214094D+02 Symmetry A" KE= 7.318917629083D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.623704 21.955606 2 O -10.484285 15.881044 3 O -10.447048 15.883493 4 O -10.427606 15.880878 5 O -10.407889 15.879426 6 O -1.215808 1.844363 7 O -1.012336 1.684181 8 O -0.964670 1.609093 9 O -0.830838 1.588778 10 O -0.793067 1.498769 11 O -0.781401 1.222711 12 O -0.689045 1.063872 13 O -0.665369 1.376093 14 O -0.647083 1.478525 15 O -0.616477 1.416135 16 O -0.594617 1.356066 17 O -0.564947 1.293596 18 O -0.484126 1.301992 19 V -0.279719 1.502789 20 V -0.152361 1.533732 21 V -0.118786 1.154982 22 V -0.064884 1.504827 23 V -0.053350 1.025581 24 V -0.038597 1.301917 25 V -0.020822 1.306415 26 V -0.020674 1.018027 27 V -0.011114 1.357480 28 V 0.011459 1.544831 29 V 0.080415 1.452633 30 V 0.132293 1.464957 31 V 0.224646 1.916357 32 V 0.317761 1.978715 33 V 0.319947 1.681428 34 V 0.347453 1.910628 35 V 0.351722 2.507760 36 V 0.369035 2.261291 37 V 0.378651 2.503296 38 V 0.387169 2.024649 39 V 0.447091 2.195545 40 V 0.455091 2.076390 41 V 0.487146 2.192917 42 V 0.509878 2.529110 43 V 0.567884 2.479639 44 V 0.586688 2.333073 45 V 0.639218 2.878337 46 V 0.646128 2.364981 47 V 0.653890 2.797370 48 V 0.681558 2.695216 49 V 0.711997 2.546195 50 V 0.724682 2.440013 51 V 0.746348 2.417009 52 V 0.853755 2.139642 53 V 0.941632 2.374721 54 V 0.989600 2.259304 55 V 1.106963 2.471874 56 V 1.124909 2.529041 57 V 1.146939 2.542112 58 V 1.205810 2.616130 59 V 1.259304 2.473786 60 V 1.292943 2.760562 61 V 1.295229 2.664130 62 V 1.533393 3.012425 63 V 1.632260 3.299370 64 V 1.669562 3.503712 65 V 1.694609 3.153949 66 V 1.752123 3.479505 67 V 1.780403 3.547728 68 V 1.865046 3.660559 69 V 1.870061 3.325627 70 V 1.947407 3.727952 71 V 2.029799 3.742847 72 V 2.035535 3.515373 73 V 2.072319 3.541668 74 V 2.153124 3.738050 75 V 2.268783 4.144411 76 V 2.279999 3.784497 77 V 2.369186 4.326318 78 V 2.397013 4.328562 79 V 2.469212 4.668372 80 V 2.592252 4.331870 81 V 2.705615 4.859694 82 V 2.778725 4.600754 83 V 3.673296 10.226988 84 V 3.857955 10.120569 85 V 3.921292 10.194901 86 V 4.151335 10.209516 87 V 4.233532 10.280641 Total kinetic energy from orbitals= 2.084292390385D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112112/Gau-487.EIn" output file "/scratch/webmo-13362/112112/Gau-487.EOu" message file "/scratch/webmo-13362/112112/Gau-487.EMs" fchk file "/scratch/webmo-13362/112112/Gau-487.EFC" mat. el file "/scratch/webmo-13362/112112/Gau-487.EUF" Writing Wrt12E file "/scratch/webmo-13362/112112/Gau-487.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3828 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H6N(+1) C-protonated pyrrole Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.44703 2 C 1 s Val( 2s) 1.05892 -0.40564 3 C 1 s Ryd( 3s) 0.00093 1.08246 4 C 1 s Ryd( 4s) 0.00005 4.07103 5 C 1 px Val( 2p) 1.01743 -0.28464 6 C 1 px Ryd( 3p) 0.00199 0.35208 7 C 1 py Val( 2p) 0.95492 -0.27945 8 C 1 py Ryd( 3p) 0.00272 0.37791 9 C 1 pz Val( 2p) 1.27764 -0.32761 10 C 1 pz Ryd( 3p) 0.00136 0.53238 11 C 1 dxy Ryd( 3d) 0.00132 2.04032 12 C 1 dxz Ryd( 3d) 0.00145 1.92019 13 C 1 dyz Ryd( 3d) 0.00082 1.62754 14 C 1 dx2y2 Ryd( 3d) 0.00057 1.90975 15 C 1 dz2 Ryd( 3d) 0.00123 1.92210 16 N 2 s Cor( 1s) 2.00000 -14.62366 17 N 2 s Val( 2s) 1.27201 -0.67195 18 N 2 s Ryd( 3s) 0.00057 1.25593 19 N 2 s Ryd( 4s) 0.00005 3.57256 20 N 2 px Val( 2p) 1.28820 -0.44143 21 N 2 px Ryd( 3p) 0.00193 0.70903 22 N 2 py Val( 2p) 1.42893 -0.47892 23 N 2 py Ryd( 3p) 0.00334 1.08100 24 N 2 pz Val( 2p) 1.48900 -0.48332 25 N 2 pz Ryd( 3p) 0.00189 0.54737 26 N 2 dxy Ryd( 3d) 0.00114 2.18163 27 N 2 dxz Ryd( 3d) 0.00076 1.66003 28 N 2 dyz Ryd( 3d) 0.00052 1.55006 29 N 2 dx2y2 Ryd( 3d) 0.00127 2.05647 30 N 2 dz2 Ryd( 3d) 0.00133 1.94269 31 C 3 s Cor( 1s) 2.00000 -10.48426 32 C 3 s Val( 2s) 0.98283 -0.36313 33 C 3 s Ryd( 3s) 0.00182 0.69548 34 C 3 s Ryd( 4s) 0.00010 3.83605 35 C 3 px Val( 2p) 1.05749 -0.25242 36 C 3 px Ryd( 3p) 0.00529 0.69582 37 C 3 py Val( 2p) 1.01187 -0.24796 38 C 3 py Ryd( 3p) 0.00583 0.46287 39 C 3 pz Val( 2p) 0.74063 -0.34384 40 C 3 pz Ryd( 3p) 0.00070 0.36373 41 C 3 dxy Ryd( 3d) 0.00169 2.13398 42 C 3 dxz Ryd( 3d) 0.00115 1.64461 43 C 3 dyz Ryd( 3d) 0.00105 1.65877 44 C 3 dx2y2 Ryd( 3d) 0.00106 2.10726 45 C 3 dz2 Ryd( 3d) 0.00077 1.99327 46 C 4 s Cor( 1s) 2.00000 -10.40788 47 C 4 s Val( 2s) 1.00666 -0.33160 48 C 4 s Ryd( 3s) 0.00046 0.92378 49 C 4 s Ryd( 4s) 0.00004 3.89183 50 C 4 px Val( 2p) 1.14912 -0.24457 51 C 4 px Ryd( 3p) 0.00429 0.63725 52 C 4 py Val( 2p) 1.11256 -0.25035 53 C 4 py Ryd( 3p) 0.00412 0.68883 54 C 4 pz Val( 2p) 1.01706 -0.31873 55 C 4 pz Ryd( 3p) 0.00060 0.41006 56 C 4 dxy Ryd( 3d) 0.00091 2.06217 57 C 4 dxz Ryd( 3d) 0.00069 1.67784 58 C 4 dyz Ryd( 3d) 0.00048 1.62565 59 C 4 dx2y2 Ryd( 3d) 0.00100 2.18248 60 C 4 dz2 Ryd( 3d) 0.00082 2.02238 61 C 5 s Cor( 1s) 2.00000 -10.42758 62 C 5 s Val( 2s) 1.01442 -0.34818 63 C 5 s Ryd( 3s) 0.00042 0.83638 64 C 5 s Ryd( 4s) 0.00005 3.98613 65 C 5 px Val( 2p) 1.09046 -0.23105 66 C 5 px Ryd( 3p) 0.00336 0.48704 67 C 5 py Val( 2p) 1.13718 -0.25849 68 C 5 py Ryd( 3p) 0.00461 0.75154 69 C 5 pz Val( 2p) 0.82520 -0.31790 70 C 5 pz Ryd( 3p) 0.00136 0.40517 71 C 5 dxy Ryd( 3d) 0.00106 2.06812 72 C 5 dxz Ryd( 3d) 0.00086 1.68884 73 C 5 dyz Ryd( 3d) 0.00023 1.63452 74 C 5 dx2y2 Ryd( 3d) 0.00094 2.12220 75 C 5 dz2 Ryd( 3d) 0.00083 1.98757 76 H 6 s Val( 1s) 0.70514 -0.06105 77 H 6 s Ryd( 2s) 0.00025 0.38563 78 H 7 s Val( 1s) 0.69829 -0.05084 79 H 7 s Ryd( 2s) 0.00024 0.38315 80 H 8 s Val( 1s) 0.71062 -0.09511 81 H 8 s Ryd( 2s) 0.00034 0.35195 82 H 9 s Val( 1s) 0.51797 -0.04254 83 H 9 s Ryd( 2s) 0.00099 0.35193 84 H 10 s Val( 1s) 0.68024 -0.08945 85 H 10 s Ryd( 2s) 0.00066 0.43586 86 H 11 s Val( 1s) 0.68024 -0.08945 87 H 11 s Ryd( 2s) 0.00066 0.43586 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.32137 2.00000 4.30891 0.01246 6.32137 N 2 -0.49095 2.00000 5.47814 0.01281 7.49095 C 3 0.18772 2.00000 3.79282 0.01946 5.81228 C 4 -0.29880 2.00000 4.28539 0.01341 6.29880 C 5 -0.08097 2.00000 4.06725 0.01372 6.08097 H 6 0.29461 0.00000 0.70514 0.00025 0.70539 H 7 0.30146 0.00000 0.69829 0.00024 0.69854 H 8 0.28904 0.00000 0.71062 0.00034 0.71096 H 9 0.48104 0.00000 0.51797 0.00099 0.51896 H 10 0.31911 0.00000 0.68024 0.00066 0.68089 H 11 0.31911 0.00000 0.68024 0.00066 0.68089 ==================================================================== * Total * 1.00000 9.99999 25.92501 0.07500 36.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 25.92501 ( 99.7116% of 26) Natural Minimal Basis 35.92500 ( 99.7917% of 36) Natural Rydberg Basis 0.07500 ( 0.2083% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.25)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.27)2p( 4.21)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.98)2p( 2.81)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.01)2p( 3.28)3p( 0.01) C 5 [core]2s( 1.01)2p( 3.05)3p( 0.01) H 6 1s( 0.71) H 7 1s( 0.70) H 8 1s( 0.71) H 9 1s( 0.52) H 10 1s( 0.68) H 11 1s( 0.68) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 34.74128 1.25872 5 12 0 1 1 2 2 2 1.77 35.49497 0.50503 5 13 0 0 0 1 3 2 1.63 35.49497 0.50503 5 13 0 0 0 1 4 2 1.61 35.49497 0.50503 5 13 0 0 0 1 5 2 1.51 35.49497 0.50503 5 13 0 0 0 1 6 2 1.50 35.49497 0.50503 5 13 0 0 0 1 7 2 1.49 35.49497 0.50503 5 13 0 0 0 1 8 2 1.48 34.51296 1.48704 5 11 0 2 0 2 9 2 1.41 34.51296 1.48704 5 11 0 2 0 2 10 2 1.77 35.49497 0.50503 5 13 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 25.49498 ( 98.058% of 26) ================== ============================= Total Lewis 35.49497 ( 98.597% of 36) ----------------------------------------------------- Valence non-Lewis 0.46898 ( 1.303% of 36) Rydberg non-Lewis 0.03606 ( 0.100% of 36) ================== ============================= Total non-Lewis 0.50503 ( 1.403% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98774) BD ( 1) C 1- N 2 ( 36.75%) 0.6062* C 1 s( 20.96%)p 3.76( 78.89%)d 0.01( 0.15%) 0.0000 0.4571 -0.0255 -0.0012 0.6784 0.0131 0.5717 0.0402 0.0000 0.0000 0.0309 0.0000 0.0000 0.0091 -0.0213 ( 63.25%) 0.7953* N 2 s( 31.99%)p 2.12( 67.95%)d 0.00( 0.06%) 0.0000 0.5656 0.0046 0.0008 -0.7103 -0.0164 -0.4166 0.0341 0.0000 0.0000 0.0170 0.0000 0.0000 0.0001 -0.0184 7. (1.98263) BD ( 1) C 1- C 5 ( 51.35%) 0.7166* C 1 s( 28.42%)p 2.52( 71.51%)d 0.00( 0.07%) 0.0000 0.5330 -0.0042 -0.0028 0.3062 -0.0164 -0.7881 -0.0063 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0107 -0.0132 ( 48.65%) 0.6975* C 5 s( 30.19%)p 2.31( 69.73%)d 0.00( 0.08%) 0.0000 0.5494 -0.0056 -0.0001 -0.4116 -0.0429 0.7252 -0.0112 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0176 -0.0180 8. (1.94429) BD ( 1) C 1- H 10 ( 65.39%) 0.8086* C 1 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 0.5033 0.0079 0.0016 -0.4706 -0.0038 0.1574 -0.0007 0.7066 -0.0168 -0.0056 -0.0193 0.0067 0.0052 0.0166 ( 34.61%) 0.5883* H 10 s(100.00%) 1.0000 0.0021 9. (1.94429) BD ( 1) C 1- H 11 ( 65.39%) 0.8086* C 1 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 0.5033 0.0079 0.0016 -0.4706 -0.0038 0.1574 -0.0007 -0.7066 0.0168 -0.0056 0.0193 -0.0067 0.0052 0.0166 ( 34.61%) 0.5883* H 11 s(100.00%) 1.0000 0.0021 10. (1.99246) BD ( 1) N 2- C 3 ( 62.30%) 0.7893* N 2 s( 37.44%)p 1.67( 62.46%)d 0.00( 0.10%) 0.0000 0.6118 -0.0073 0.0036 0.7008 0.0256 -0.3638 0.0198 0.0000 0.0000 -0.0226 0.0000 0.0000 0.0092 -0.0204 ( 37.70%) 0.6140* C 3 s( 30.05%)p 2.32( 69.81%)d 0.00( 0.14%) 0.0000 0.5469 -0.0373 -0.0018 -0.6734 -0.0204 0.4900 0.0639 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0124 -0.0206 11. (1.96366) BD ( 2) N 2- C 3 ( 72.07%) 0.8489* N 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0069 0.0000 0.0186 -0.0174 0.0000 0.0000 ( 27.93%) 0.5285* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0053 0.0000 -0.0453 0.0225 0.0000 0.0000 12. (1.99015) BD ( 1) N 2- H 9 ( 74.48%) 0.8630* N 2 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) 0.0000 0.5512 0.0014 -0.0040 -0.0489 -0.0064 0.8325 -0.0010 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0206 -0.0166 ( 25.52%) 0.5052* H 9 s(100.00%) 1.0000 -0.0051 13. (1.98094) BD ( 1) C 3- C 4 ( 51.09%) 0.7147* C 3 s( 35.89%)p 1.78( 64.05%)d 0.00( 0.06%) 0.0000 0.5990 0.0050 -0.0025 -0.0929 0.0410 -0.7938 0.0016 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0173 -0.0143 ( 48.91%) 0.6994* C 4 s( 30.10%)p 2.32( 69.82%)d 0.00( 0.09%) 0.0000 0.5486 -0.0064 0.0002 0.2639 0.0435 0.7916 0.0028 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0221 -0.0181 14. (1.98514) BD ( 1) C 3- H 8 ( 64.56%) 0.8035* C 3 s( 34.07%)p 1.93( 65.86%)d 0.00( 0.07%) 0.0000 0.5835 0.0147 0.0032 0.7297 -0.0206 0.3542 -0.0155 0.0000 0.0000 0.0200 0.0000 0.0000 0.0119 -0.0138 ( 35.44%) 0.5953* H 8 s(100.00%) 1.0000 0.0015 15. (1.98345) BD ( 1) C 4- C 5 ( 50.29%) 0.7092* C 4 s( 35.66%)p 1.80( 64.26%)d 0.00( 0.08%) 0.0000 0.5971 -0.0109 -0.0008 -0.7861 -0.0104 -0.1508 -0.0424 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0217 -0.0170 ( 49.71%) 0.7050* C 5 s( 36.26%)p 1.76( 63.67%)d 0.00( 0.07%) 0.0000 0.6021 -0.0085 -0.0030 0.7966 0.0176 -0.0035 -0.0428 0.0000 0.0000 0.0070 0.0000 0.0000 0.0205 -0.0166 16. (1.77201) BD ( 2) C 4- C 5 ( 55.66%) 0.7460* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0181 0.0000 -0.0262 0.0167 0.0000 0.0000 ( 44.34%) 0.6659* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0196 0.0000 0.0309 0.0130 0.0000 0.0000 17. (1.98427) BD ( 1) C 4- H 7 ( 65.18%) 0.8074* C 4 s( 34.13%)p 1.93( 65.81%)d 0.00( 0.06%) 0.0000 0.5841 0.0125 0.0005 0.5568 -0.0113 -0.5898 0.0064 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0005 -0.0146 ( 34.82%) 0.5901* H 7 s(100.00%) 1.0000 0.0014 18. (1.98396) BD ( 1) C 5- H 6 ( 64.78%) 0.8049* C 5 s( 33.41%)p 1.99( 66.53%)d 0.00( 0.07%) 0.0000 0.5779 0.0102 0.0023 -0.4398 0.0103 -0.6868 0.0089 0.0000 0.0000 0.0198 0.0000 0.0000 -0.0082 -0.0146 ( 35.22%) 0.5935* H 6 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 19. (0.01864) BD*( 1) C 1- N 2 ( 63.25%) 0.7953* C 1 s( 20.96%)p 3.76( 78.89%)d 0.01( 0.15%) 0.0000 0.4571 -0.0255 -0.0012 0.6784 0.0131 0.5717 0.0402 0.0000 0.0000 0.0309 0.0000 0.0000 0.0091 -0.0213 ( 36.75%) -0.6062* N 2 s( 31.99%)p 2.12( 67.95%)d 0.00( 0.06%) 0.0000 0.5656 0.0046 0.0008 -0.7103 -0.0164 -0.4166 0.0341 0.0000 0.0000 0.0170 0.0000 0.0000 0.0001 -0.0184 20. (0.01010) BD*( 1) C 1- C 5 ( 48.65%) 0.6975* C 1 s( 28.42%)p 2.52( 71.51%)d 0.00( 0.07%) 0.0000 -0.5330 0.0042 0.0028 -0.3062 0.0164 0.7881 0.0063 0.0000 0.0000 0.0200 0.0000 0.0000 0.0107 0.0132 ( 51.35%) -0.7166* C 5 s( 30.19%)p 2.31( 69.73%)d 0.00( 0.08%) 0.0000 -0.5494 0.0056 0.0001 0.4116 0.0429 -0.7252 0.0112 0.0000 0.0000 0.0130 0.0000 0.0000 0.0176 0.0180 21. (0.01105) BD*( 1) C 1- H 10 ( 34.61%) 0.5883* C 1 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 -0.5033 -0.0079 -0.0016 0.4706 0.0038 -0.1574 0.0007 -0.7066 0.0168 0.0056 0.0193 -0.0067 -0.0052 -0.0166 ( 65.39%) -0.8086* H 10 s(100.00%) -1.0000 -0.0021 22. (0.01105) BD*( 1) C 1- H 11 ( 34.61%) 0.5883* C 1 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0000 -0.5033 -0.0079 -0.0016 0.4706 0.0038 -0.1574 0.0007 0.7066 -0.0168 0.0056 -0.0193 0.0067 -0.0052 -0.0166 ( 65.39%) -0.8086* H 11 s(100.00%) -1.0000 -0.0021 23. (0.01065) BD*( 1) N 2- C 3 ( 37.70%) 0.6140* N 2 s( 37.44%)p 1.67( 62.46%)d 0.00( 0.10%) 0.0000 -0.6118 0.0073 -0.0036 -0.7008 -0.0256 0.3638 -0.0198 0.0000 0.0000 0.0226 0.0000 0.0000 -0.0092 0.0204 ( 62.30%) -0.7893* C 3 s( 30.05%)p 2.32( 69.81%)d 0.00( 0.14%) 0.0000 -0.5469 0.0373 0.0018 0.6734 0.0204 -0.4900 -0.0639 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0124 0.0206 24. (0.26728) BD*( 2) N 2- C 3 ( 27.93%) 0.5285* N 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0069 0.0000 -0.0186 0.0174 0.0000 0.0000 ( 72.07%) -0.8489* C 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9987 -0.0053 0.0000 0.0453 -0.0225 0.0000 0.0000 25. (0.01357) BD*( 1) N 2- H 9 ( 25.52%) 0.5052* N 2 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) 0.0000 -0.5512 -0.0014 0.0040 0.0489 0.0064 -0.8325 0.0010 0.0000 0.0000 0.0005 0.0000 0.0000 0.0206 0.0166 ( 74.48%) -0.8630* H 9 s(100.00%) -1.0000 0.0051 26. (0.01314) BD*( 1) C 3- C 4 ( 48.91%) 0.6994* C 3 s( 35.89%)p 1.78( 64.05%)d 0.00( 0.06%) 0.0000 0.5990 0.0050 -0.0025 -0.0929 0.0410 -0.7938 0.0016 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0173 -0.0143 ( 51.09%) -0.7147* C 4 s( 30.10%)p 2.32( 69.82%)d 0.00( 0.09%) 0.0000 0.5486 -0.0064 0.0002 0.2639 0.0435 0.7916 0.0028 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0221 -0.0181 27. (0.01103) BD*( 1) C 3- H 8 ( 35.44%) 0.5953* C 3 s( 34.07%)p 1.93( 65.86%)d 0.00( 0.07%) 0.0000 -0.5835 -0.0147 -0.0032 -0.7297 0.0206 -0.3542 0.0155 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0119 0.0138 ( 64.56%) -0.8035* H 8 s(100.00%) -1.0000 -0.0015 28. (0.00886) BD*( 1) C 4- C 5 ( 49.71%) 0.7050* C 4 s( 35.66%)p 1.80( 64.26%)d 0.00( 0.08%) 0.0000 -0.5971 0.0109 0.0008 0.7861 0.0104 0.1508 0.0424 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0217 0.0170 ( 50.29%) -0.7092* C 5 s( 36.26%)p 1.76( 63.67%)d 0.00( 0.07%) 0.0000 -0.6021 0.0085 0.0030 -0.7966 -0.0176 0.0035 0.0428 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0205 0.0166 29. (0.07239) BD*( 2) C 4- C 5 ( 44.34%) 0.6659* C 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0181 0.0000 0.0262 -0.0167 0.0000 0.0000 ( 55.66%) -0.7460* C 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0196 0.0000 -0.0309 -0.0130 0.0000 0.0000 30. (0.01138) BD*( 1) C 4- H 7 ( 34.82%) 0.5901* C 4 s( 34.13%)p 1.93( 65.81%)d 0.00( 0.06%) 0.0000 -0.5841 -0.0125 -0.0005 -0.5568 0.0113 0.5898 -0.0064 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0005 0.0146 ( 65.18%) -0.8074* H 7 s(100.00%) -1.0000 -0.0014 31. (0.00986) BD*( 1) C 5- H 6 ( 35.22%) 0.5935* C 5 s( 33.41%)p 1.99( 66.53%)d 0.00( 0.07%) 0.0000 -0.5779 -0.0102 -0.0023 0.4398 -0.0103 0.6868 -0.0089 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0082 0.0146 ( 64.78%) -0.8049* H 6 s(100.00%) -1.0000 -0.0013 32. (0.00223) RY ( 1) C 1 s( 1.84%)p44.29( 81.29%)d 9.19( 16.87%) 0.0000 -0.0099 0.1345 -0.0125 -0.0107 -0.7210 -0.0005 0.5413 0.0000 0.0000 0.1933 0.0000 0.0000 -0.3616 -0.0239 33. (0.00146) RY ( 2) C 1 s( 0.00%)p 1.00( 47.88%)d 1.09( 52.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.6913 0.0000 0.5919 0.4134 0.0000 0.0000 34. (0.00132) RY ( 3) C 1 s( 1.51%)p63.33( 95.49%)d 1.99( 3.00%) 0.0000 0.0096 0.1207 0.0204 0.0258 -0.5256 0.0297 -0.8228 0.0000 0.0000 0.1636 0.0000 0.0000 -0.0544 0.0177 35. (0.00057) RY ( 4) C 1 s( 0.00%)p 1.00( 4.57%)d20.87( 95.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.2125 0.0000 -0.3794 0.9002 0.0000 0.0000 36. (0.00030) RY ( 5) C 1 s( 90.40%)p 0.01( 0.73%)d 0.10( 8.87%) 0.0000 0.0044 0.9226 -0.2297 0.0316 0.0710 0.0113 0.0341 0.0000 0.0000 -0.2324 0.0000 0.0000 0.1262 0.1369 37. (0.00013) RY ( 6) C 1 s( 7.73%)p 0.25( 1.91%)d11.69( 90.36%) 0.0000 -0.0005 -0.1203 0.2506 0.0252 -0.1115 0.0338 -0.0702 0.0000 0.0000 -0.8235 0.0000 0.0000 -0.3948 0.2636 38. (0.00002) RY ( 7) C 1 s( 72.56%)p 0.01( 0.87%)d 0.37( 26.57%) 39. (0.00000) RY ( 8) C 1 s( 24.15%)p 0.09( 2.08%)d 3.06( 73.78%) 40. (0.00000) RY ( 9) C 1 s( 1.78%)p10.09( 17.96%)d45.09( 80.26%) 41. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 47.63%)d 1.10( 52.37%) 42. (0.00220) RY ( 1) N 2 s( 0.07%)p99.99( 75.96%)d99.99( 23.97%) 0.0000 0.0203 0.0117 -0.0116 0.0001 -0.2770 -0.0301 -0.8258 0.0000 0.0000 -0.1137 0.0000 0.0000 -0.4677 -0.0894 43. (0.00194) RY ( 2) N 2 s( 0.00%)p 1.00( 92.08%)d 0.09( 7.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.9596 0.0000 -0.1895 -0.2080 0.0000 0.0000 44. (0.00069) RY ( 3) N 2 s( 19.09%)p 3.46( 66.02%)d 0.78( 14.89%) 0.0000 -0.0014 0.4325 0.0618 -0.0128 0.8018 -0.0029 -0.1312 0.0000 0.0000 0.2513 0.0000 0.0000 -0.2766 -0.0961 45. (0.00044) RY ( 4) N 2 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0240 0.0734 0.0000 0.8816 -0.4656 0.0000 0.0000 46. (0.00043) RY ( 5) N 2 s( 78.58%)p 0.14( 10.61%)d 0.14( 10.81%) 0.0000 0.0067 0.8846 0.0566 0.0102 -0.3256 0.0008 -0.0004 0.0000 0.0000 -0.1876 0.0000 0.0000 0.2347 0.1335 47. (0.00012) RY ( 6) N 2 s( 6.72%)p 3.67( 24.65%)d10.21( 68.63%) 0.0000 0.0131 -0.1513 0.2101 -0.0391 0.3981 0.0065 -0.2940 0.0000 0.0000 -0.6951 0.0000 0.0000 0.4059 0.1960 48. (0.00001) RY ( 7) N 2 s( 1.43%)p10.20( 14.63%)d58.52( 83.94%) 49. (0.00001) RY ( 8) N 2 s( 35.64%)p 0.07( 2.40%)d 1.74( 61.96%) 50. (0.00000) RY ( 9) N 2 s( 0.00%)p 1.00( 7.38%)d12.54( 92.62%) 51. (0.00000) RY (10) N 2 s( 58.66%)p 0.10( 5.77%)d 0.61( 35.57%) 52. (0.00442) RY ( 1) C 3 s( 0.67%)p99.99( 82.41%)d25.10( 16.92%) 0.0000 -0.0132 0.0796 -0.0153 0.0432 0.6811 0.0232 0.5981 0.0000 0.0000 -0.2853 0.0000 0.0000 -0.2920 0.0507 53. (0.00200) RY ( 2) C 3 s( 6.63%)p13.67( 90.68%)d 0.41( 2.69%) 0.0000 0.0236 0.2523 0.0457 -0.0432 0.6003 0.0488 -0.7363 0.0000 0.0000 -0.1172 0.0000 0.0000 0.0831 0.0790 54. (0.00200) RY ( 3) C 3 s( 0.00%)p 1.00( 25.99%)d 2.85( 74.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0358 0.5085 0.0000 -0.3374 0.7914 0.0000 0.0000 55. (0.00039) RY ( 4) C 3 s( 0.00%)p 1.00( 66.79%)d 0.50( 33.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.8172 0.0000 -0.0998 -0.5676 0.0000 0.0000 56. (0.00038) RY ( 5) C 3 s( 89.83%)p 0.08( 6.87%)d 0.04( 3.30%) 0.0000 0.0066 0.8744 -0.3658 -0.0209 -0.2235 -0.0029 0.1353 0.0000 0.0000 -0.0992 0.0000 0.0000 0.1222 0.0906 57. (0.00022) RY ( 6) C 3 s( 6.64%)p 0.09( 0.63%)d13.98( 92.74%) 0.0000 0.0105 0.2143 0.1425 -0.0333 0.0062 0.0330 -0.0634 0.0000 0.0000 0.6553 0.0000 0.0000 -0.6677 0.2282 58. (0.00003) RY ( 7) C 3 s( 58.97%)p 0.12( 6.86%)d 0.58( 34.17%) 59. (0.00002) RY ( 8) C 3 s( 23.36%)p 0.51( 11.84%)d 2.77( 64.79%) 60. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 7.47%)d12.38( 92.53%) 61. (0.00000) RY (10) C 3 s( 13.89%)p 0.07( 1.00%)d 6.13( 85.11%) 62. (0.00318) RY ( 1) C 4 s( 1.75%)p49.61( 86.90%)d 6.48( 11.35%) 0.0000 -0.0167 0.1313 -0.0018 0.0207 0.5878 -0.0255 -0.7228 0.0000 0.0000 0.3342 0.0000 0.0000 0.0101 0.0410 63. (0.00168) RY ( 2) C 4 s( 0.19%)p99.99( 97.16%)d13.88( 2.65%) 0.0000 0.0013 0.0285 0.0330 -0.0325 0.7920 -0.0324 0.5850 0.0000 0.0000 -0.1396 0.0000 0.0000 0.0822 -0.0161 64. (0.00043) RY ( 3) C 4 s( 0.00%)p 1.00( 63.97%)d 0.56( 36.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.7998 0.0000 0.1893 0.5696 0.0000 0.0000 65. (0.00008) RY ( 4) C 4 s( 0.00%)p 1.00( 21.65%)d 3.62( 78.35%) 66. (0.00006) RY ( 5) C 4 s( 4.39%)p 0.78( 3.43%)d21.01( 92.18%) 67. (0.00005) RY ( 6) C 4 s( 74.61%)p 0.07( 5.45%)d 0.27( 19.94%) 68. (0.00002) RY ( 7) C 4 s( 21.85%)p 0.24( 5.27%)d 3.33( 72.87%) 69. (0.00001) RY ( 8) C 4 s( 94.54%)p 0.01( 0.72%)d 0.05( 4.73%) 70. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 14.48%)d 5.91( 85.52%) 71. (0.00000) RY (10) C 4 s( 2.77%)p 0.42( 1.17%)d34.63( 96.05%) 72. (0.00315) RY ( 1) C 5 s( 1.39%)p60.71( 84.55%)d10.09( 14.06%) 0.0000 -0.0200 0.1162 -0.0040 -0.0254 -0.2240 -0.0268 -0.8911 0.0000 0.0000 -0.3464 0.0000 0.0000 0.1248 0.0709 73. (0.00148) RY ( 2) C 5 s( 0.00%)p 1.00( 82.58%)d 0.21( 17.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0263 0.9083 0.0000 -0.3613 0.2089 0.0000 0.0000 74. (0.00107) RY ( 3) C 5 s( 0.81%)p99.99( 97.94%)d 1.53( 1.25%) 0.0000 0.0021 0.0820 0.0374 0.0335 -0.9473 -0.0318 0.2827 0.0000 0.0000 -0.0492 0.0000 0.0000 0.0993 0.0131 75. (0.00018) RY ( 4) C 5 s( 77.02%)p 0.02( 1.18%)d 0.28( 21.80%) 0.0000 0.0011 0.8060 -0.3473 0.0194 0.0495 0.0041 0.0944 0.0000 0.0000 -0.1784 0.0000 0.0000 -0.4056 -0.1472 76. (0.00010) RY ( 5) C 5 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 77. (0.00007) RY ( 6) C 5 s( 27.38%)p 0.03( 0.83%)d 2.62( 71.79%) 78. (0.00002) RY ( 7) C 5 s( 5.99%)p 1.84( 11.05%)d13.86( 82.97%) 79. (0.00000) RY ( 8) C 5 s( 86.61%)p 0.03( 2.88%)d 0.12( 10.50%) 80. (0.00000) RY ( 9) C 5 s( 0.93%)p 1.76( 1.65%)d99.99( 97.42%) 81. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 10.38%)d 8.63( 89.62%) 82. (0.00025) RY ( 1) H 6 s(100.00%) -0.0013 1.0000 83. (0.00025) RY ( 1) H 7 s(100.00%) -0.0014 1.0000 84. (0.00034) RY ( 1) H 8 s(100.00%) -0.0015 1.0000 85. (0.00100) RY ( 1) H 9 s(100.00%) 0.0051 1.0000 86. (0.00066) RY ( 1) H 10 s(100.00%) -0.0021 1.0000 87. (0.00066) RY ( 1) H 11 s(100.00%) -0.0021 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. BD ( 1) C 1- N 2 90.0 36.8 90.0 40.3 3.6 90.0 211.2 5.6 7. BD ( 1) C 1- C 5 90.0 294.7 90.0 291.4 3.3 90.0 118.7 4.0 8. BD ( 1) C 1- H 10 36.1 163.0 35.0 162.0 1.2 -- -- -- 9. BD ( 1) C 1- H 11 143.9 163.0 145.0 162.0 1.2 -- -- -- 10. BD ( 1) N 2- C 3 90.0 327.4 90.0 332.2 4.8 90.0 144.1 3.3 11. BD ( 2) N 2- C 3 90.0 327.4 179.5 326.0 89.5 1.9 149.1 88.1 13. BD ( 1) C 3- C 4 90.0 257.9 90.0 262.2 4.2 90.0 73.0 4.9 15. BD ( 1) C 4- C 5 90.0 185.0 90.0 189.3 4.3 90.0 0.9 4.1 16. BD ( 2) C 4- C 5 90.0 185.0 178.9 149.2 89.1 178.8 17.7 88.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. BD ( 1) C 1- N 2 23. BD*( 1) N 2- C 3 0.66 1.20 0.025 6. BD ( 1) C 1- N 2 26. BD*( 1) C 3- C 4 0.65 1.16 0.024 6. BD ( 1) C 1- N 2 27. BD*( 1) C 3- H 8 2.95 1.14 0.052 6. BD ( 1) C 1- N 2 31. BD*( 1) C 5- H 6 1.67 1.17 0.039 6. BD ( 1) C 1- N 2 52. RY ( 1) C 3 1.54 1.91 0.048 6. BD ( 1) C 1- N 2 53. RY ( 2) C 3 0.67 1.32 0.026 7. BD ( 1) C 1- C 5 21. BD*( 1) C 1- H 10 0.53 1.02 0.021 7. BD ( 1) C 1- C 5 22. BD*( 1) C 1- H 11 0.53 1.02 0.021 7. BD ( 1) C 1- C 5 25. BD*( 1) N 2- H 9 2.58 1.02 0.046 7. BD ( 1) C 1- C 5 26. BD*( 1) C 3- C 4 0.86 1.05 0.027 7. BD ( 1) C 1- C 5 28. BD*( 1) C 4- C 5 0.54 1.18 0.023 7. BD ( 1) C 1- C 5 30. BD*( 1) C 4- H 7 3.62 1.07 0.056 7. BD ( 1) C 1- C 5 62. RY ( 1) C 4 0.65 1.86 0.031 7. BD ( 1) C 1- C 5 63. RY ( 2) C 4 0.83 1.27 0.029 8. BD ( 1) C 1- H 10 23. BD*( 1) N 2- C 3 1.06 1.02 0.029 8. BD ( 1) C 1- H 10 24. BD*( 2) N 2- C 3 2.51 0.46 0.030 8. BD ( 1) C 1- H 10 28. BD*( 1) C 4- C 5 0.59 1.11 0.023 8. BD ( 1) C 1- H 10 29. BD*( 2) C 4- C 5 3.93 0.53 0.041 8. BD ( 1) C 1- H 10 43. RY ( 2) N 2 0.85 1.29 0.030 8. BD ( 1) C 1- H 10 73. RY ( 2) C 5 0.83 1.33 0.030 9. BD ( 1) C 1- H 11 23. BD*( 1) N 2- C 3 1.06 1.02 0.029 9. BD ( 1) C 1- H 11 24. BD*( 2) N 2- C 3 2.51 0.46 0.030 9. BD ( 1) C 1- H 11 28. BD*( 1) C 4- C 5 0.59 1.11 0.023 9. BD ( 1) C 1- H 11 29. BD*( 2) C 4- C 5 3.93 0.53 0.041 9. BD ( 1) C 1- H 11 43. RY ( 2) N 2 0.85 1.29 0.030 9. BD ( 1) C 1- H 11 73. RY ( 2) C 5 0.83 1.33 0.030 10. BD ( 1) N 2- C 3 19. BD*( 1) C 1- N 2 0.60 1.10 0.023 10. BD ( 1) N 2- C 3 25. BD*( 1) N 2- H 9 0.85 1.23 0.029 10. BD ( 1) N 2- C 3 27. BD*( 1) C 3- H 8 0.52 1.25 0.023 10. BD ( 1) N 2- C 3 30. BD*( 1) C 4- H 7 1.27 1.29 0.036 10. BD ( 1) N 2- C 3 32. RY ( 1) C 1 0.89 1.56 0.033 10. BD ( 1) N 2- C 3 63. RY ( 2) C 4 0.55 1.49 0.025 11. BD ( 2) N 2- C 3 21. BD*( 1) C 1- H 10 2.87 0.83 0.044 11. BD ( 2) N 2- C 3 22. BD*( 1) C 1- H 11 2.87 0.83 0.044 11. BD ( 2) N 2- C 3 29. BD*( 2) C 4- C 5 5.79 0.41 0.044 11. BD ( 2) N 2- C 3 33. RY ( 2) C 1 1.44 1.81 0.046 11. BD ( 2) N 2- C 3 64. RY ( 3) C 4 0.66 1.41 0.027 12. BD ( 1) N 2- H 9 20. BD*( 1) C 1- C 5 0.93 1.07 0.028 12. BD ( 1) N 2- H 9 26. BD*( 1) C 3- C 4 2.17 1.14 0.044 12. BD ( 1) N 2- H 9 32. RY ( 1) C 1 0.52 1.44 0.024 12. BD ( 1) N 2- H 9 52. RY ( 1) C 3 0.95 1.89 0.038 13. BD ( 1) C 3- C 4 20. BD*( 1) C 1- C 5 0.61 1.01 0.022 13. BD ( 1) C 3- C 4 25. BD*( 1) N 2- H 9 3.55 1.05 0.054 13. BD ( 1) C 3- C 4 27. BD*( 1) C 3- H 8 0.56 1.07 0.022 13. BD ( 1) C 3- C 4 28. BD*( 1) C 4- C 5 0.69 1.21 0.026 13. BD ( 1) C 3- C 4 30. BD*( 1) C 4- H 7 0.69 1.11 0.025 13. BD ( 1) C 3- C 4 31. BD*( 1) C 5- H 6 3.31 1.10 0.054 13. BD ( 1) C 3- C 4 42. RY ( 1) N 2 0.98 2.26 0.042 13. BD ( 1) C 3- C 4 72. RY ( 1) C 5 1.31 1.86 0.044 14. BD ( 1) C 3- H 8 19. BD*( 1) C 1- N 2 3.82 0.86 0.051 14. BD ( 1) C 3- H 8 28. BD*( 1) C 4- C 5 1.24 1.15 0.034 14. BD ( 1) C 3- H 8 42. RY ( 1) N 2 0.92 2.20 0.040 14. BD ( 1) C 3- H 8 62. RY ( 1) C 4 0.59 1.83 0.029 15. BD ( 1) C 4- C 5 19. BD*( 1) C 1- N 2 1.35 0.94 0.032 15. BD ( 1) C 4- C 5 21. BD*( 1) C 1- H 10 0.59 1.07 0.022 15. BD ( 1) C 4- C 5 22. BD*( 1) C 1- H 11 0.59 1.07 0.022 15. BD ( 1) C 4- C 5 23. BD*( 1) N 2- C 3 0.59 1.14 0.023 15. BD ( 1) C 4- C 5 26. BD*( 1) C 3- C 4 0.74 1.10 0.025 15. BD ( 1) C 4- C 5 27. BD*( 1) C 3- H 8 2.43 1.09 0.046 15. BD ( 1) C 4- C 5 30. BD*( 1) C 4- H 7 1.88 1.12 0.041 15. BD ( 1) C 4- C 5 31. BD*( 1) C 5- H 6 1.25 1.12 0.033 15. BD ( 1) C 4- C 5 34. RY ( 3) C 1 0.71 1.25 0.027 15. BD ( 1) C 4- C 5 52. RY ( 1) C 3 0.60 1.85 0.030 15. BD ( 1) C 4- C 5 53. RY ( 2) C 3 0.95 1.26 0.031 16. BD ( 2) C 4- C 5 21. BD*( 1) C 1- H 10 2.81 0.72 0.040 16. BD ( 2) C 4- C 5 22. BD*( 1) C 1- H 11 2.81 0.72 0.040 16. BD ( 2) C 4- C 5 24. BD*( 2) N 2- C 3 39.06 0.23 0.085 16. BD ( 2) C 4- C 5 29. BD*( 2) C 4- C 5 1.14 0.30 0.017 16. BD ( 2) C 4- C 5 35. RY ( 4) C 1 0.54 2.19 0.031 16. BD ( 2) C 4- C 5 55. RY ( 4) C 3 1.86 1.22 0.043 17. BD ( 1) C 4- H 7 20. BD*( 1) C 1- C 5 2.34 0.91 0.041 17. BD ( 1) C 4- H 7 23. BD*( 1) N 2- C 3 1.77 1.02 0.038 17. BD ( 1) C 4- H 7 28. BD*( 1) C 4- C 5 1.17 1.11 0.032 17. BD ( 1) C 4- H 7 72. RY ( 1) C 5 0.88 1.75 0.035 18. BD ( 1) C 5- H 6 19. BD*( 1) C 1- N 2 1.77 0.82 0.034 18. BD ( 1) C 5- H 6 26. BD*( 1) C 3- C 4 2.40 0.98 0.043 18. BD ( 1) C 5- H 6 28. BD*( 1) C 4- C 5 0.72 1.11 0.025 18. BD ( 1) C 5- H 6 62. RY ( 1) C 4 0.78 1.79 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H6N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.44703 2. CR ( 1) N 2 2.00000 -14.62366 3. CR ( 1) C 3 2.00000 -10.48426 4. CR ( 1) C 4 2.00000 -10.40788 5. CR ( 1) C 5 2.00000 -10.42758 6. BD ( 1) C 1- N 2 1.98774 -0.87708 27(v),31(v),52(v),53(v) 23(g),26(v) 7. BD ( 1) C 1- C 5 1.98263 -0.77087 30(v),25(v),26(v),63(v) 62(v),28(g),21(g),22(g) 8. BD ( 1) C 1- H 10 1.94429 -0.69933 29(v),24(v),23(v),43(v) 73(v),28(v) 9. BD ( 1) C 1- H 11 1.94429 -0.69933 29(v),24(v),23(v),43(v) 73(v),28(v) 10. BD ( 1) N 2- C 3 1.99246 -0.98580 30(v),32(v),25(g),19(g) 63(v),27(g) 11. BD ( 2) N 2- C 3 1.96366 -0.58172 29(v),21(v),22(v),33(v) 64(v) 12. BD ( 1) N 2- H 9 1.99015 -0.86433 26(v),52(v),20(v),32(v) 13. BD ( 1) C 3- C 4 1.98094 -0.80399 25(v),31(v),72(v),42(v) 30(g),28(g),20(v),27(g) 14. BD ( 1) C 3- H 8 1.98514 -0.74260 19(v),28(v),42(v),62(v) 15. BD ( 1) C 4- C 5 1.98345 -0.82096 27(v),30(g),19(v),31(g) 53(v),26(g),34(v),52(v) 23(v),21(v),22(v) 16. BD ( 2) C 4- C 5 1.77201 -0.47059 24(v),21(v),22(v),55(v) 29(g),35(v) 17. BD ( 1) C 4- H 7 1.98427 -0.69789 20(v),23(v),28(g),72(v) 18. BD ( 1) C 5- H 6 1.98396 -0.70687 26(v),19(v),62(v),28(g) ------ non-Lewis ---------------------------------- 19. BD*( 1) C 1- N 2 0.01864 0.11406 20. BD*( 1) C 1- C 5 0.01010 0.20920 21. BD*( 1) C 1- H 10 0.01105 0.24923 22. BD*( 1) C 1- H 11 0.01105 0.24923 23. BD*( 1) N 2- C 3 0.01065 0.32076 24. BD*( 2) N 2- C 3 0.26728 -0.23909 25. BD*( 1) N 2- H 9 0.01357 0.24437 26. BD*( 1) C 3- C 4 0.01314 0.27793 27. BD*( 1) C 3- H 8 0.01103 0.26442 28. BD*( 1) C 4- C 5 0.00886 0.40783 29. BD*( 2) C 4- C 5 0.07239 -0.16692 30. BD*( 1) C 4- H 7 0.01138 0.30130 31. BD*( 1) C 5- H 6 0.00986 0.29690 32. RY ( 1) C 1 0.00223 0.57071 33. RY ( 2) C 1 0.00146 1.23254 34. RY ( 3) C 1 0.00132 0.42746 35. RY ( 4) C 1 0.00057 1.72137 36. RY ( 5) C 1 0.00030 1.39646 37. RY ( 6) C 1 0.00013 2.16056 38. RY ( 7) C 1 0.00002 3.36103 39. RY ( 8) C 1 0.00000 2.23733 40. RY ( 9) C 1 0.00000 1.57933 41. RY (10) C 1 0.00000 1.12299 42. RY ( 1) N 2 0.00220 1.45842 43. RY ( 2) N 2 0.00194 0.58948 44. RY ( 3) N 2 0.00069 1.14126 45. RY ( 4) N 2 0.00044 1.62354 46. RY ( 5) N 2 0.00043 1.29133 47. RY ( 6) N 2 0.00012 1.65688 48. RY ( 7) N 2 0.00001 1.92609 49. RY ( 8) N 2 0.00001 2.50226 50. RY ( 9) N 2 0.00000 1.54383 51. RY (10) N 2 0.00000 2.81426 52. RY ( 1) C 3 0.00442 1.02950 53. RY ( 2) C 3 0.00200 0.44190 54. RY ( 3) C 3 0.00200 1.36322 55. RY ( 4) C 3 0.00039 0.75373 56. RY ( 5) C 3 0.00038 0.91972 57. RY ( 6) C 3 0.00022 2.09210 58. RY ( 7) C 3 0.00003 2.92784 59. RY ( 8) C 3 0.00002 2.22331 60. RY ( 9) C 3 0.00000 1.54442 61. RY (10) C 3 0.00000 2.25957 62. RY ( 1) C 4 0.00318 1.08801 63. RY ( 2) C 4 0.00168 0.50394 64. RY ( 3) C 4 0.00043 0.83080 65. RY ( 4) C 4 0.00008 1.40977 66. RY ( 5) C 4 0.00006 2.15500 67. RY ( 6) C 4 0.00005 2.30625 68. RY ( 7) C 4 0.00002 2.27586 69. RY ( 8) C 4 0.00001 1.98308 70. RY ( 9) C 4 0.00000 1.47370 71. RY (10) C 4 0.00000 2.07624 72. RY ( 1) C 5 0.00315 1.05624 73. RY ( 2) C 5 0.00148 0.62769 74. RY ( 3) C 5 0.00107 0.45959 75. RY ( 4) C 5 0.00018 1.39059 76. RY ( 5) C 5 0.00010 1.53566 77. RY ( 6) C 5 0.00007 2.28226 78. RY ( 7) C 5 0.00002 1.85479 79. RY ( 8) C 5 0.00000 3.22988 80. RY ( 9) C 5 0.00000 1.94745 81. RY (10) C 5 0.00000 1.56533 82. RY ( 1) H 6 0.00025 0.38493 83. RY ( 1) H 7 0.00025 0.38242 84. RY ( 1) H 8 0.00034 0.35118 85. RY ( 1) H 9 0.00100 0.34870 86. RY ( 1) H 10 0.00066 0.43462 87. RY ( 1) H 11 0.00066 0.43462 ------------------------------- Total Lewis 35.49497 ( 98.5971%) Valence non-Lewis 0.46898 ( 1.3027%) Rydberg non-Lewis 0.03606 ( 0.1002%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 5 S 1 10 S 1 11 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1650003 words of 99965045 available 43 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 79 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 2.09 kcal/mol for reference 2 Reference 1: rho*=0.50503, f(w)=0.96925 converged after 86 iterations Reference 2: rho*=0.97887, f(w)=0.96175 converged after 32 iterations Multi-ref( 2): D(W)=0.05271, F(W)=0.00344 converged after 231 iterations 1 reference structure has low weight (<35.0% of 69.8%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.50503 0.04009 0.96925 0.97979 0.97979 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 1 0 0 0 0 1 1 2. N 1 0 2 0 0 0 0 0 1 0 0 3. C 0 2 0 1 0 0 0 1 0 0 0 4. C 0 0 1 0 2 0 1 0 0 0 0 5. C 1 0 0 2 0 1 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 75.54 2 10.91 ( N 2- C 3), C 3- C 4, ( C 4- C 5), N 2 3 (2) 1.61 C 1- N 2, ( C 1- H 10), ( N 2- C 3), C 3 4 (2) 1.61 C 1- N 2, ( C 1- H 11), ( N 2- C 3), C 3 5 1.17 ( N 2- C 3), C 3- C 4, ( C 4- C 5), C 5 6 1.14 C 1- C 5, ( C 1- H 10), ( C 4- C 5), C 4 7 1.14 C 1- C 5, ( C 1- H 11), ( C 4- C 5), C 4 8 0.54 ( C 1- C 5), C 4- C 5, ( C 4- H 7), C 1 9 0.53 ( C 1- N 2), C 1- C 5, ( C 4- C 5), N 2 10 0.53 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 11 0.51 C 3- C 4, ( C 3- H 8), ( C 4- C 5), C 5 12 0.49 ( C 1- N 2), N 2- C 3, ( C 3- H 8), H 8 13 0.43 C 1- N 2, ( C 1- C 5), ( N 2- H 9), H 9 14 0.39 N 2- C 3, ( N 2- H 9), ( C 3- C 4), C 4 15 0.36 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 16 0.36 C 1- C 5, ( C 1- H 10), ( C 4- C 5), H 10 17 0.36 C 1- C 5, ( C 1- H 11), ( C 4- C 5), H 11 18 0.35 ( C 1- N 2), C 1- C 5, ( C 5- H 6), N 2 19 0.35 ( C 1- C 5), C 4- C 5, ( C 4- H 7), H 7 20 0.33 N 2- C 3, ( N 2- H 9), ( C 3- C 4), H 9 21 0.29 ( N 2- C 3), C 3- C 4, ( C 4- H 7), H 7 22 0.23 C 1- N 2, ( C 1- H 10), ( N 2- C 3), H 10 23 0.23 C 1- N 2, ( C 1- H 11), ( N 2- C 3), H 11 24 0.19 ( N 2- C 3), C 3- C 4, ( C 4- H 7), N 2 25 0.16 C 3- C 4, ( C 3- H 8), ( C 4- C 5), H 8 26 0.14 ( C 1- N 2), N 2- C 3, ( C 3- H 8), C 1 27-30 0.09 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0068 1.0259 0.0000 0.0000 1.0258 0.0000 0.0000 0.0000 0.0000 c --- 0.7240 0.0000 0.0000 0.9609 0.0000 0.0000 0.0000 0.0000 i --- 0.3019 0.0000 0.0000 0.0650 0.0000 0.0000 0.0000 0.0000 2. N t 1.0259 0.1198 1.8510 0.0000 0.0000 0.0000 0.0000 0.0000 0.9884 c 0.7240 --- 1.2202 0.0000 0.0000 0.0000 0.0000 0.0000 0.5044 i 0.3019 --- 0.6308 0.0000 0.0000 0.0000 0.0000 0.0000 0.4840 3. C t 0.0000 1.8510 0.0359 1.1162 0.0000 0.0000 0.0000 0.9869 0.0000 c 0.0000 1.2202 --- 0.9752 0.0000 0.0000 0.0000 0.6995 0.0000 i 0.0000 0.6308 --- 0.1410 0.0000 0.0000 0.0000 0.2874 0.0000 4. C t 0.0000 0.0000 1.1162 0.0271 1.8543 0.0000 0.9859 0.0000 0.0000 c 0.0000 0.0000 0.9752 --- 1.7347 0.0000 0.6865 0.0000 0.0000 i 0.0000 0.0000 0.1410 --- 0.1196 0.0000 0.2994 0.0000 0.0000 5. C t 1.0258 0.0000 0.0000 1.8543 0.0173 0.9871 0.0000 0.0000 0.0000 c 0.9609 0.0000 0.0000 1.7347 --- 0.6953 0.0000 0.0000 0.0000 i 0.0650 0.0000 0.0000 0.1196 --- 0.2918 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9871 0.0058 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6953 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2918 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9859 0.0000 0.0000 0.0066 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6865 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2994 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 0.0000 0.0065 0.0000 c 0.0000 0.0000 0.6995 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2874 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 c 0.0000 0.5044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.4840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9666 0.9666 c 0.6692 0.6692 i 0.2974 0.2974 2. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0059 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0059 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9848 3.0232 0.9617 2. N 3.8653 2.4486 1.4167 3. C 3.9542 2.8949 1.0593 4. C 3.9564 3.3965 0.5599 5. C 3.8673 3.3909 0.4764 6. H 0.9871 0.6953 0.2918 7. H 0.9859 0.6865 0.2994 8. H 0.9869 0.6995 0.2874 9. H 0.9884 0.5044 0.4840 10. H 0.9666 0.6692 0.2974 11. H 0.9666 0.6692 0.2974 $NRTSTR STR ! Wgt = 75.54% BOND S 1 2 S 1 5 S 1 10 S 1 11 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END $END Maximum scratch memory used by NBO was 1797497 words Maximum scratch memory used by G09NBO was 46897 words Read Unf file /scratch/webmo-13362/112112/Gau-487.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H6N(+1) C-protonated pyrrole Cs NAtoms= 11 NBasis= 87 NBsUse= 87 ICharg= 1 Multip= 1 NE= 36 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -210.520428556 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C4H6N1(1+)\BESSELMAN\24-Apr-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C4H6N(+1) C-protonated pyrrole Cs\\1,1\C\N,1,1.461946362\C,2,1.31 0475963,1,110.6287576\C,3,1.43679069,2,110.5489052,1,0.,0\C,1,1.490355 67,2,102.1096262,3,0.,0\H,5,1.083707396,1,123.035056,2,180.,0\H,4,1.08 1632942,3,124.6762131,2,180.,0\H,3,1.085431124,4,127.9565422,5,180.,0\ H,2,1.015729755,3,125.0869292,4,180.,0\H,1,1.098593133,2,110.3616065,3 ,120.4910298,0\H,1,1.098593133,2,110.3616065,3,-120.4910298,0\\Version =EM64L-G09RevD.01\State=1-A'\HF=-210.5204286\RMSD=2.245e-09\Dipole=-0. 5453341,0.,0.3363708\Quadrupole=2.5835152,-5.8393962,3.255881,0.,-0.43 51901,0.\PG=CS [SG(C4H4N1),X(H2)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 33.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:36:08 2017.