Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610672/Gau-1209.inp" -scrdir="/scratch/webmo-5066/610672/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1210. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ------------------------------------------------------------------ #N PBEPBE/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=1009/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- C4H6 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 3 B6 4 A5 1 D4 0 H 2 B7 1 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.51783 B2 1.33928 B3 1.56626 B4 1.11518 B5 1.11518 B6 1.10179 B7 1.10179 B8 1.11518 B9 1.11518 A1 94.2881 A2 85.7119 A3 114.46614 A4 114.46614 A5 131.89971 A6 131.89971 A7 112.48088 A8 112.48088 D1 0. D2 112.77783 D3 -112.77783 D4 180. D5 -180. D6 114.7365 D7 -114.7365 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.517833 3 6 0 1.335534 0.000000 1.617973 4 6 0 1.561880 0.000000 0.117112 5 1 0 2.051828 -0.935881 -0.240236 6 1 0 2.051828 0.935881 -0.240236 7 1 0 2.036717 -0.000000 2.467848 8 1 0 -0.820080 -0.000000 2.253641 9 1 0 -0.431180 -0.935881 -0.426416 10 1 0 -0.431180 0.935881 -0.426416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517833 0.000000 3 C 2.097972 1.339283 0.000000 4 C 1.566265 2.097972 1.517833 0.000000 5 H 2.267948 2.859489 2.200430 1.115177 0.000000 6 H 2.267948 2.859489 2.200430 1.115177 1.871763 7 H 3.199764 2.247387 1.101792 2.398213 2.865279 8 H 2.398213 1.101792 2.247387 3.199764 3.917034 9 H 1.115177 2.200430 2.859489 2.267948 2.489978 10 H 1.115177 2.200430 2.859489 2.267948 3.115042 6 7 8 9 10 6 H 0.000000 7 H 2.865279 0.000000 8 H 3.917034 2.864817 0.000000 9 H 3.115042 3.917034 2.865279 0.000000 10 H 2.489978 3.917034 2.865279 1.871763 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.783132 -0.706946 2 6 0 0.000000 0.669642 0.806638 3 6 0 -0.000000 -0.669642 0.806638 4 6 0 -0.000000 -0.783132 -0.706946 5 1 0 -0.935881 -1.244989 -1.099928 6 1 0 0.935881 -1.244989 -1.099928 7 1 0 -0.000000 -1.432408 1.601705 8 1 0 0.000000 1.432408 1.601705 9 1 0 -0.935881 1.244989 -1.099928 10 1 0 0.935881 1.244989 -1.099928 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8280800 12.2773176 6.8760805 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 0.3047524880D+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 **** 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 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 **** 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 **** There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 112.8671877742 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 72 RedAO= T EigKep= 1.28D-03 NBF= 26 10 10 26 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 26 10 10 26 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 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) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep J ints in memory in symmetry-blocked form, NReq=4364761. 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(RPBE-PBE) = -155.752106721 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.90044 -9.90037 -9.89184 -9.89121 -0.77367 Alpha occ. eigenvalues -- -0.57868 -0.57084 -0.44636 -0.43538 -0.40913 Alpha occ. eigenvalues -- -0.32532 -0.31754 -0.27991 -0.26181 -0.20887 Alpha virt. eigenvalues -- -0.00202 0.08396 0.10999 0.11211 0.11864 Alpha virt. eigenvalues -- 0.13884 0.15031 0.17483 0.19790 0.27069 Alpha virt. eigenvalues -- 0.38674 0.45875 0.49938 0.51212 0.52237 Alpha virt. eigenvalues -- 0.58987 0.59037 0.59403 0.61482 0.61683 Alpha virt. eigenvalues -- 0.74002 0.75453 0.79283 0.81454 0.81519 Alpha virt. eigenvalues -- 0.84480 0.87107 0.87672 0.98269 1.01815 Alpha virt. eigenvalues -- 1.10046 1.25056 1.28327 1.40463 1.47298 Alpha virt. eigenvalues -- 1.58942 1.65427 1.81508 1.84911 1.92220 Alpha virt. eigenvalues -- 1.95133 2.09044 2.09428 2.10922 2.11704 Alpha virt. eigenvalues -- 2.17899 2.27835 2.34304 2.41110 2.46092 Alpha virt. eigenvalues -- 2.54849 2.77847 2.83938 3.98531 4.18703 Alpha virt. eigenvalues -- 4.19069 4.52238 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -9.90044 -9.90037 -9.89184 -9.89121 -0.77367 1 1 C 1S 0.70179 0.70205 -0.00518 -0.00477 -0.10559 2 2S 0.03744 0.03829 -0.00044 -0.00075 0.19562 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00004 -0.00022 0.00006 0.00006 -0.06588 5 2PZ 0.00018 0.00010 -0.00022 -0.00014 0.06761 6 3S -0.01022 -0.02260 0.00246 0.00829 0.15043 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00038 0.00420 -0.00024 -0.00210 -0.01158 9 3PZ -0.00129 -0.00273 0.00145 0.00299 0.01355 10 4XX -0.00689 -0.00663 0.00001 -0.00008 -0.00296 11 4YY -0.00736 -0.00652 -0.00007 -0.00012 0.00387 12 4ZZ -0.00711 -0.00673 -0.00029 -0.00040 0.00315 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 -0.00002 -0.00004 0.00000 0.00005 -0.00975 16 2 C 1S 0.00502 0.00450 0.70153 0.70192 -0.11381 17 2S 0.00004 -0.00014 0.03697 0.03818 0.21334 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00005 -0.00003 0.00015 -0.00055 -0.08408 20 2PZ 0.00011 0.00022 -0.00022 -0.00035 -0.07442 21 3S 0.00319 0.00934 -0.00710 -0.02158 0.12875 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00026 -0.00197 0.00004 0.00630 -0.00463 24 3PZ -0.00144 -0.00446 0.00143 0.00455 -0.00544 25 4XX -0.00019 -0.00025 -0.00745 -0.00712 -0.01077 26 4YY -0.00014 -0.00024 -0.00735 -0.00669 0.00421 27 4ZZ -0.00040 -0.00047 -0.00742 -0.00705 0.00522 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 0.00006 -0.00009 0.00015 0.00021 0.00884 31 3 C 1S 0.00502 -0.00450 0.70153 -0.70192 -0.11381 32 2S 0.00004 0.00014 0.03697 -0.03818 0.21334 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00005 -0.00003 -0.00015 -0.00055 0.08408 35 2PZ 0.00011 -0.00022 -0.00022 0.00035 -0.07442 36 3S 0.00319 -0.00934 -0.00710 0.02158 0.12875 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00026 -0.00197 -0.00004 0.00630 0.00463 39 3PZ -0.00144 0.00446 0.00143 -0.00455 -0.00544 40 4XX -0.00019 0.00025 -0.00745 0.00712 -0.01077 41 4YY -0.00014 0.00024 -0.00735 0.00669 0.00421 42 4ZZ -0.00040 0.00047 -0.00742 0.00705 0.00522 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00006 -0.00009 -0.00015 0.00021 -0.00884 46 4 C 1S 0.70179 -0.70205 -0.00518 0.00477 -0.10559 47 2S 0.03744 -0.03829 -0.00044 0.00075 0.19562 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00004 -0.00022 -0.00006 0.00006 0.06588 50 2PZ 0.00018 -0.00010 -0.00022 0.00014 0.06761 51 3S -0.01022 0.02260 0.00246 -0.00829 0.15043 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00038 0.00420 0.00024 -0.00210 0.01158 54 3PZ -0.00129 0.00273 0.00145 -0.00299 0.01355 55 4XX -0.00689 0.00663 0.00001 0.00008 -0.00296 56 4YY -0.00736 0.00652 -0.00007 0.00012 0.00387 57 4ZZ -0.00711 0.00673 -0.00029 0.00040 0.00315 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00002 -0.00004 -0.00000 0.00005 0.00975 61 5 H 1S -0.00025 -0.00022 -0.00015 0.00027 0.04089 62 2S 0.00189 -0.00194 0.00029 -0.00032 0.00180 63 6 H 1S -0.00025 -0.00022 -0.00015 0.00027 0.04089 64 2S 0.00189 -0.00194 0.00029 -0.00032 0.00180 65 7 H 1S -0.00010 -0.00005 -0.00052 0.00055 0.03223 66 2S 0.00000 -0.00076 0.00099 0.00015 -0.00025 67 8 H 1S -0.00010 0.00005 -0.00052 -0.00055 0.03223 68 2S 0.00000 0.00076 0.00099 -0.00015 -0.00025 69 9 H 1S -0.00025 0.00022 -0.00015 -0.00027 0.04089 70 2S 0.00189 0.00194 0.00029 0.00032 0.00180 71 10 H 1S -0.00025 0.00022 -0.00015 -0.00027 0.04089 72 2S 0.00189 0.00194 0.00029 0.00032 0.00180 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.57868 -0.57084 -0.44636 -0.43538 -0.40913 1 1 C 1S 0.09953 -0.11586 0.06327 -0.01761 0.00000 2 2S -0.19305 0.22665 -0.12854 0.02898 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.30298 4 2PY 0.02556 0.09900 -0.07169 0.15615 0.00000 5 2PZ 0.08742 0.03700 0.09754 -0.14269 0.00000 6 3S -0.19742 0.23390 -0.14518 0.05052 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.14184 8 3PY 0.00437 0.03005 -0.03320 0.05739 0.00000 9 3PZ 0.02283 0.00731 0.04227 -0.05180 0.00000 10 4XX -0.00552 0.00620 -0.00898 0.00990 0.00000 11 4YY -0.00564 -0.01239 0.00400 -0.00319 0.00000 12 4ZZ 0.01235 0.00341 0.00825 -0.00402 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00024 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00274 15 4YZ -0.00104 -0.00189 0.00724 0.01149 0.00000 16 2 C 1S -0.10764 -0.07996 -0.09348 -0.01756 0.00000 17 2S 0.21206 0.15484 0.18929 0.02945 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.12262 19 2PY -0.08862 0.09446 0.13839 0.19672 0.00000 20 2PZ 0.09366 -0.05196 0.09547 0.20664 0.00000 21 3S 0.19096 0.15642 0.19763 0.06952 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.05417 23 3PY -0.00801 0.01890 0.05725 0.06030 0.00000 24 3PZ 0.02302 -0.01337 0.03693 0.06341 0.00000 25 4XX -0.00789 -0.00546 -0.00543 0.00036 0.00000 26 4YY 0.00868 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4ZZ -0.00188 13 4XY 0.00749 14 4XZ 0.00816 15 4YZ 0.00710 16 2 C 1S 1.99127 17 2S 0.70344 18 2PX 0.57404 19 2PY 0.75712 20 2PZ 0.70086 21 3S 0.56117 22 3PX 0.41930 23 3PY 0.19410 24 3PZ 0.18525 25 4XX -0.01974 26 4YY 0.00703 27 4ZZ 0.00762 28 4XY 0.00550 29 4XZ 0.00257 30 4YZ 0.01532 31 3 C 1S 1.99127 32 2S 0.70344 33 2PX 0.57404 34 2PY 0.75712 35 2PZ 0.70086 36 3S 0.56117 37 3PX 0.41930 38 3PY 0.19410 39 3PZ 0.18525 40 4XX -0.01974 41 4YY 0.00703 42 4ZZ 0.00762 43 4XY 0.00550 44 4XZ 0.00257 45 4YZ 0.01532 46 4 C 1S 1.99148 47 2S 0.67419 48 2PX 0.71147 49 2PY 0.67657 50 2PZ 0.68957 51 3S 0.63222 52 3PX 0.35279 53 3PY 0.27823 54 3PZ 0.29577 55 4XX 0.01123 56 4YY 0.00003 57 4ZZ -0.00188 58 4XY 0.00749 59 4XZ 0.00816 60 4YZ 0.00710 61 5 H 1S 0.51671 62 2S 0.32529 63 6 H 1S 0.51671 64 2S 0.32529 65 7 H 1S 0.52159 66 2S 0.35512 67 8 H 1S 0.52159 68 2S 0.35512 69 9 H 1S 0.51671 70 2S 0.32529 71 10 H 1S 0.51671 72 2S 0.32529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189230 0.353685 -0.106474 0.271928 -0.020115 -0.020115 2 C 0.353685 4.915243 0.703429 -0.106474 -0.004453 -0.004453 3 C -0.106474 0.703429 4.915243 0.353685 -0.026285 -0.026285 4 C 0.271928 -0.106474 0.353685 5.189230 0.350682 0.350682 5 H -0.020115 -0.004453 -0.026285 0.350682 0.573074 -0.030526 6 H -0.020115 -0.004453 -0.026285 0.350682 -0.030526 0.573074 7 H 0.018142 -0.055672 0.356121 -0.053224 0.000827 0.000827 8 H -0.053224 0.356121 -0.055672 0.018142 -0.000575 -0.000575 9 H 0.350682 -0.026285 -0.004453 -0.020115 -0.001749 0.001126 10 H 0.350682 -0.026285 -0.004453 -0.020115 0.001126 -0.001749 7 8 9 10 1 C 0.018142 -0.053224 0.350682 0.350682 2 C -0.055672 0.356121 -0.026285 -0.026285 3 C 0.356121 -0.055672 -0.004453 -0.004453 4 C -0.053224 0.018142 -0.020115 -0.020115 5 H 0.000827 -0.000575 -0.001749 0.001126 6 H 0.000827 -0.000575 0.001126 -0.001749 7 H 0.614621 -0.003784 -0.000575 -0.000575 8 H -0.003784 0.614621 0.000827 0.000827 9 H -0.000575 0.000827 0.573074 -0.030526 10 H -0.000575 0.000827 -0.030526 0.573074 Mulliken charges: 1 1 C -0.334423 2 C -0.104857 3 C -0.104857 4 C -0.334423 5 H 0.157994 6 H 0.157994 7 H 0.123291 8 H 0.123291 9 H 0.157994 10 H 0.157994 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018435 2 C 0.018435 3 C 0.018435 4 C -0.018435 Electronic spatial extent (au): = 234.6616 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1299 Tot= 0.1299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1869 YY= -23.9634 ZZ= -24.7649 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5485 YY= 0.6750 ZZ= -0.1265 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.7924 XYY= 0.0000 XXY= 0.0000 XXZ= -2.8048 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8240 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6511 YYYY= -137.9748 ZZZZ= -142.4010 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -28.3212 XXZZ= -30.7794 YYZZ= -42.3766 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.128671877742D+02 E-N=-5.860860930466D+02 KE= 1.541425467328D+02 Symmetry A1 KE= 7.654197518959D+01 Symmetry A2 KE= 2.051056902536D+00 Symmetry B1 KE= 3.999965459626D+00 Symmetry B2 KE= 7.154954918105D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.900438 15.864309 2 (B2)--O -9.900366 15.870335 3 (A1)--O -9.891836 15.855500 4 (B2)--O -9.891207 15.868208 5 (A1)--O -0.773670 1.427172 6 (A1)--O -0.578682 1.476623 7 (B2)--O -0.570837 1.385642 8 (B2)--O -0.446362 1.281737 9 (A1)--O -0.435380 1.016565 10 (B1)--O -0.409133 0.876309 11 (A1)--O -0.325318 1.285559 12 (A2)--O -0.317537 1.025528 13 (A1)--O -0.279914 1.345260 14 (B2)--O -0.261807 1.368851 15 (B1)--O -0.208867 1.123674 16 (A2)--V -0.002022 1.349442 17 (A1)--V 0.083959 0.958673 18 (A1)--V 0.109995 1.282705 19 (B1)--V 0.112109 0.914277 20 (B2)--V 0.118636 1.394733 21 (B2)--V 0.138839 1.215339 22 (A1)--V 0.150314 1.278099 23 (B2)--V 0.174832 1.256906 24 (A2)--V 0.197902 1.048406 25 (B2)--V 0.270695 1.575670 26 (B2)--V 0.386740 1.445912 27 (A1)--V 0.458746 1.602847 28 (A1)--V 0.499383 1.818866 29 (A1)--V 0.512123 1.690747 30 (B1)--V 0.522368 1.990575 31 (B2)--V 0.589866 2.573557 32 (B1)--V 0.590367 1.707304 33 (B2)--V 0.594034 2.516356 34 (A2)--V 0.614821 2.261821 35 (A1)--V 0.616833 2.193163 36 (B2)--V 0.740016 2.517599 37 (A1)--V 0.754527 2.102752 38 (A2)--V 0.792830 2.706781 39 (B2)--V 0.814542 2.841102 40 (B1)--V 0.815191 2.568655 41 (A1)--V 0.844797 2.424444 42 (B2)--V 0.871067 2.674841 43 (A1)--V 0.876724 2.218015 44 (A2)--V 0.982695 2.031930 45 (B2)--V 1.018150 2.470135 46 (A1)--V 1.100455 2.019232 47 (B2)--V 1.250560 2.319206 48 (B1)--V 1.283273 2.450648 49 (B1)--V 1.404629 2.665790 50 (A1)--V 1.472977 2.793620 51 (B2)--V 1.589416 2.663970 52 (A1)--V 1.654273 3.088924 53 (A2)--V 1.815076 3.028215 54 (B1)--V 1.849113 3.127508 55 (A1)--V 1.922203 3.363972 56 (A1)--V 1.951330 3.430492 57 (B1)--V 2.090437 3.452641 58 (B2)--V 2.094280 3.640837 59 (A2)--V 2.109219 3.407872 60 (B2)--V 2.117041 3.478293 61 (A1)--V 2.178987 3.628465 62 (A2)--V 2.278350 3.587980 63 (B2)--V 2.343036 3.967895 64 (A2)--V 2.411103 3.851532 65 (A1)--V 2.460917 4.161539 66 (B2)--V 2.548493 4.368534 67 (B2)--V 2.778472 4.375227 68 (B2)--V 2.839381 4.685249 69 (A1)--V 3.985308 10.147065 70 (A1)--V 4.187027 10.185283 71 (B2)--V 4.190692 10.177366 72 (B2)--V 4.522382 10.635566 Total kinetic energy from orbitals= 1.541425467328D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C4H6 Storage needed: 15934 in NPA, 21067 in NBO ( 104857000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99932 -9.77427 2 C 1 S Val( 2S) 1.07700 -0.23497 3 C 1 S Ryd( 3S) 0.00047 1.32849 4 C 1 S Ryd( 4S) 0.00002 4.15287 5 C 1 px Val( 2p) 1.25463 -0.06848 6 C 1 px Ryd( 3p) 0.00209 0.82608 7 C 1 py Val( 2p) 1.06774 -0.06993 8 C 1 py Ryd( 3p) 0.00220 0.55628 9 C 1 pz Val( 2p) 1.08356 -0.07048 10 C 1 pz Ryd( 3p) 0.00167 0.53702 11 C 1 dxy Ryd( 3d) 0.00063 1.93690 12 C 1 dxz Ryd( 3d) 0.00086 1.88457 13 C 1 dyz Ryd( 3d) 0.00088 1.92565 14 C 1 dx2y2 Ryd( 3d) 0.00064 2.11089 15 C 1 dz2 Ryd( 3d) 0.00073 2.20195 16 C 2 S Cor( 1S) 1.99900 -9.75343 17 C 2 S Val( 2S) 1.00576 -0.17528 18 C 2 S Ryd( 3S) 0.00076 0.99332 19 C 2 S Ryd( 4S) 0.00004 4.14114 20 C 2 px Val( 2p) 1.00006 -0.09672 21 C 2 px Ryd( 3p) 0.00152 0.57547 22 C 2 py Val( 2p) 1.13482 -0.03131 23 C 2 py Ryd( 3p) 0.00304 0.68168 24 C 2 pz Val( 2p) 1.07330 -0.03381 25 C 2 pz Ryd( 3p) 0.00381 0.83226 26 C 2 dxy Ryd( 3d) 0.00081 1.84716 27 C 2 dxz Ryd( 3d) 0.00025 1.82523 28 C 2 dyz Ryd( 3d) 0.00140 2.14871 29 C 2 dx2y2 Ryd( 3d) 0.00037 2.28872 30 C 2 dz2 Ryd( 3d) 0.00055 2.24585 31 C 3 S Cor( 1S) 1.99900 -9.75343 32 C 3 S Val( 2S) 1.00576 -0.17528 33 C 3 S Ryd( 3S) 0.00076 0.99332 34 C 3 S Ryd( 4S) 0.00004 4.14114 35 C 3 px Val( 2p) 1.00006 -0.09672 36 C 3 px Ryd( 3p) 0.00152 0.57547 37 C 3 py Val( 2p) 1.13482 -0.03131 38 C 3 py Ryd( 3p) 0.00304 0.68168 39 C 3 pz Val( 2p) 1.07330 -0.03381 40 C 3 pz Ryd( 3p) 0.00381 0.83226 41 C 3 dxy Ryd( 3d) 0.00081 1.84716 42 C 3 dxz Ryd( 3d) 0.00025 1.82523 43 C 3 dyz Ryd( 3d) 0.00140 2.14871 44 C 3 dx2y2 Ryd( 3d) 0.00037 2.28872 45 C 3 dz2 Ryd( 3d) 0.00055 2.24585 46 C 4 S Cor( 1S) 1.99932 -9.77427 47 C 4 S Val( 2S) 1.07700 -0.23497 48 C 4 S Ryd( 3S) 0.00047 1.32849 49 C 4 S Ryd( 4S) 0.00002 4.15287 50 C 4 px Val( 2p) 1.25463 -0.06848 51 C 4 px Ryd( 3p) 0.00209 0.82608 52 C 4 py Val( 2p) 1.06774 -0.06993 53 C 4 py Ryd( 3p) 0.00220 0.55628 54 C 4 pz Val( 2p) 1.08356 -0.07048 55 C 4 pz Ryd( 3p) 0.00167 0.53702 56 C 4 dxy Ryd( 3d) 0.00063 1.93690 57 C 4 dxz Ryd( 3d) 0.00086 1.88457 58 C 4 dyz Ryd( 3d) 0.00088 1.92565 59 C 4 dx2y2 Ryd( 3d) 0.00064 2.11089 60 C 4 dz2 Ryd( 3d) 0.00073 2.20195 61 H 5 S Val( 1S) 0.75264 0.07574 62 H 5 S Ryd( 2S) 0.00136 0.62042 63 H 6 S Val( 1S) 0.75264 0.07574 64 H 6 S Ryd( 2S) 0.00136 0.62042 65 H 7 S Val( 1S) 0.77308 0.08308 66 H 7 S Ryd( 2S) 0.00102 0.53711 67 H 8 S Val( 1S) 0.77308 0.08308 68 H 8 S Ryd( 2S) 0.00102 0.53711 69 H 9 S Val( 1S) 0.75264 0.07574 70 H 9 S Ryd( 2S) 0.00136 0.62042 71 H 10 S Val( 1S) 0.75264 0.07574 72 H 10 S Ryd( 2S) 0.00136 0.62042 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49243 1.99932 4.48292 0.01019 6.49243 C 2 -0.22547 1.99900 4.21394 0.01254 6.22547 C 3 -0.22547 1.99900 4.21394 0.01254 6.22547 C 4 -0.49243 1.99932 4.48292 0.01019 6.49243 H 5 0.24600 0.00000 0.75264 0.00136 0.75400 H 6 0.24600 0.00000 0.75264 0.00136 0.75400 H 7 0.22590 0.00000 0.77308 0.00102 0.77410 H 8 0.22590 0.00000 0.77308 0.00102 0.77410 H 9 0.24600 0.00000 0.75264 0.00136 0.75400 H 10 0.24600 0.00000 0.75264 0.00136 0.75400 ======================================================================= * Total * 0.00000 7.99662 21.95043 0.05295 30.00000 Natural Population -------------------------------------------------------- Core 7.99662 ( 99.9578% of 8) Valence 21.95043 ( 99.7747% of 22) Natural Minimal Basis 29.94705 ( 99.8235% of 30) Natural Rydberg Basis 0.05295 ( 0.1765% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.01)2p( 3.21)3p( 0.01) C 3 [core]2S( 1.01)2p( 3.21)3p( 0.01) C 4 [core]2S( 1.08)2p( 3.41)3p( 0.01) H 5 1S( 0.75) H 6 1S( 0.75) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.75) H 10 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.77281 0.22719 4 11 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99664 ( 99.958% of 8) Valence Lewis 21.77618 ( 98.983% of 22) ================== ============================ Total Lewis 29.77281 ( 99.243% of 30) ----------------------------------------------------- Valence non-Lewis 0.19427 ( 0.648% of 30) Rydberg non-Lewis 0.03291 ( 0.110% of 30) ================== ============================ Total non-Lewis 0.22719 ( 0.757% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97750) BD ( 1) C 1 - C 2 ( 50.86%) 0.7132* C 1 s( 24.11%)p 3.15( 75.85%)d 0.00( 0.04%) 0.0003 0.4910 -0.0009 0.0004 0.0000 -0.0000 0.1030 0.0222 0.8645 0.0038 0.0000 -0.0000 -0.0020 -0.0003 0.0199 ( 49.14%) 0.7010* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0002 0.5438 0.0023 -0.0004 0.0000 0.0000 0.2606 0.0407 -0.7964 0.0070 0.0000 0.0000 0.0001 -0.0015 0.0192 2. (1.97469) BD ( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0002 0.4935 -0.0053 0.0007 -0.0000 0.0000 -0.8507 -0.0021 -0.1786 -0.0196 -0.0000 0.0000 -0.0024 -0.0170 -0.0096 ( 50.00%) 0.7071* C 4 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0002 0.4935 -0.0053 0.0007 -0.0000 0.0000 0.8507 0.0021 -0.1786 -0.0196 0.0000 0.0000 0.0024 -0.0170 -0.0096 3. (1.98068) BD ( 1) C 1 - H 9 ( 62.55%) 0.7909* C 1 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) -0.0001 0.5072 0.0021 -0.0004 -0.7067 0.0175 0.3639 0.0095 -0.3315 -0.0095 -0.0120 0.0085 -0.0047 0.0116 -0.0079 ( 37.45%) 0.6120* H 9 s(100.00%) 1.0000 0.0033 4. (1.98068) BD ( 1) C 1 - H 10 ( 62.55%) 0.7909* C 1 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) -0.0001 0.5072 0.0021 -0.0004 0.7067 -0.0175 0.3639 0.0095 -0.3315 -0.0095 0.0120 -0.0085 -0.0047 0.0116 -0.0079 ( 37.45%) 0.6120* H 10 s(100.00%) 1.0000 0.0033 5. (1.98830) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 36.50%)p 1.74( 63.46%)d 0.00( 0.03%) 0.0000 0.6041 -0.0086 0.0027 0.0000 0.0000 -0.7795 -0.0171 0.1568 0.0458 0.0000 0.0000 0.0013 -0.0168 -0.0076 ( 50.00%) 0.7071* C 3 s( 36.50%)p 1.74( 63.46%)d 0.00( 0.03%) 0.0000 0.6041 -0.0086 0.0027 0.0000 0.0000 0.7795 0.0171 0.1568 0.0458 0.0000 0.0000 -0.0013 -0.0168 -0.0076 6. (1.94712) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0061 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0282 -0.0061 0.0000 0.0000 0.0000 7. (1.99416) BD ( 1) C 2 - H 8 ( 62.10%) 0.7880* C 2 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.03%) -0.0001 0.5816 0.0042 -0.0018 0.0000 0.0000 0.5675 -0.0065 0.5825 -0.0095 0.0000 0.0000 0.0160 -0.0072 0.0046 ( 37.90%) 0.6156* H 8 s(100.00%) 1.0000 0.0043 8. (1.97750) BD ( 1) C 3 - C 4 ( 49.14%) 0.7010* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0002 0.5438 0.0023 -0.0004 0.0000 0.0000 -0.2606 -0.0407 -0.7964 0.0070 0.0000 0.0000 -0.0001 -0.0015 0.0192 ( 50.86%) 0.7132* C 4 s( 24.11%)p 3.15( 75.85%)d 0.00( 0.04%) 0.0003 0.4910 -0.0009 0.0004 0.0000 -0.0000 -0.1030 -0.0222 0.8645 0.0038 -0.0000 -0.0000 0.0020 -0.0003 0.0199 9. (1.99416) BD ( 1) C 3 - H 7 ( 62.10%) 0.7880* C 3 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.03%) 0.0001 -0.5816 -0.0042 0.0018 0.0000 0.0000 0.5675 -0.0065 -0.5825 0.0095 0.0000 0.0000 0.0160 0.0072 -0.0046 ( 37.90%) 0.6156* H 7 s(100.00%) -1.0000 -0.0043 10. (1.98068) BD ( 1) C 4 - H 5 ( 62.55%) 0.7909* C 4 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) -0.0001 0.5072 0.0021 -0.0004 -0.7067 0.0175 -0.3639 -0.0095 -0.3315 -0.0095 0.0120 0.0085 0.0047 0.0116 -0.0079 ( 37.45%) 0.6120* H 5 s(100.00%) 1.0000 0.0033 11. (1.98068) BD ( 1) C 4 - H 6 ( 62.55%) 0.7909* C 4 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) -0.0001 0.5072 0.0021 -0.0004 0.7067 -0.0175 -0.3639 -0.0095 -0.3315 -0.0095 -0.0120 -0.0085 0.0047 0.0116 -0.0079 ( 37.45%) 0.6120* H 6 s(100.00%) 1.0000 0.0033 12. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 13. (1.99900) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 14. (1.99900) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 15. (1.99932) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 16. (0.00289) RY*( 1) C 1 s( 8.44%)p 7.73( 65.27%)d 3.11( 26.29%) 0.0000 -0.0172 0.2881 -0.0331 -0.0000 0.0000 -0.0041 0.6511 -0.0036 -0.4783 0.0000 0.0000 0.5108 0.0302 0.0326 17. (0.00173) RY*( 2) C 1 s( 0.00%)p 1.00( 79.77%)d 0.25( 20.23%) 0.0000 -0.0000 0.0000 -0.0000 0.0312 0.8926 0.0000 0.0000 0.0000 0.0000 -0.4211 0.1579 0.0000 0.0000 0.0000 18. (0.00074) RY*( 3) C 1 s( 0.00%)p 1.00( 5.02%)d18.94( 94.98%) 0.0000 -0.0000 0.0000 -0.0000 0.0080 -0.2238 0.0000 0.0000 0.0000 0.0000 -0.1107 0.9683 0.0000 0.0000 0.0000 19. (0.00064) RY*( 4) C 1 s( 2.84%)p32.88( 93.24%)d 1.39( 3.93%) -0.0000 -0.0010 0.1672 -0.0201 0.0000 0.0000 0.0103 -0.6094 0.0146 -0.7487 0.0000 -0.0000 -0.0363 0.0952 0.1700 20. (0.00023) RY*( 5) C 1 s( 66.94%)p 0.36( 23.78%)d 0.14( 9.28%) -0.0000 0.0150 0.7938 0.1976 -0.0000 0.0000 -0.0078 -0.2674 -0.0032 0.4078 -0.0000 0.0000 0.2771 0.0880 0.0907 21. (0.00008) RY*( 6) C 1 s( 21.19%)p 0.58( 12.19%)d 3.14( 66.62%) 22. (0.00003) RY*( 7) C 1 s( 4.65%)p 0.79( 3.67%)d19.71( 91.68%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 15.25%)d 5.56( 84.75%) 24. (0.00000) RY*( 9) C 1 s( 2.29%)p 0.07( 0.17%)d42.60( 97.54%) 25. (0.00000) RY*(10) C 1 s( 93.73%)p 0.02( 1.73%)d 0.05( 4.54%) 26. (0.00287) RY*( 1) C 2 s( 10.71%)p 4.69( 50.26%)d 3.64( 39.02%) 0.0000 -0.0109 0.3270 -0.0104 0.0000 0.0000 0.0256 0.1784 0.0150 0.6855 0.0000 0.0000 -0.6164 0.0668 -0.0764 27. (0.00149) RY*( 2) C 2 s( 0.00%)p 1.00( 83.80%)d 0.19( 16.20%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.9152 0.0000 0.0000 0.0000 0.0000 0.1684 -0.3656 0.0000 0.0000 0.0000 28. (0.00126) RY*( 3) C 2 s( 8.41%)p10.75( 90.44%)d 0.14( 1.15%) -0.0000 0.0032 0.2856 -0.0502 0.0000 0.0000 -0.0337 0.8715 0.0312 -0.3778 0.0000 0.0000 -0.0119 -0.0605 -0.0880 29. (0.00049) RY*( 4) C 2 s( 42.87%)p 0.96( 41.14%)d 0.37( 15.99%) -0.0000 0.0221 0.6177 0.2160 0.0000 0.0000 -0.0095 -0.4273 -0.0188 -0.4779 0.0000 0.0000 -0.2987 0.0068 -0.2657 30. (0.00012) RY*( 5) C 2 s( 41.62%)p 0.25( 10.29%)d 1.16( 48.08%) -0.0000 -0.0153 0.6436 -0.0424 0.0000 0.0000 -0.0014 -0.0434 -0.0031 0.3178 0.0000 0.0000 0.6574 0.0137 0.2201 31. (0.00006) RY*( 6) C 2 s( 0.00%)p 1.00( 4.76%)d20.02( 95.24%) 32. (0.00003) RY*( 7) C 2 s( 0.34%)p12.04( 4.09%)d99.99( 95.57%) 33. (0.00000) RY*( 8) C 2 s( 95.72%)p 0.03( 3.18%)d 0.01( 1.10%) 34. (0.00001) RY*( 9) C 2 s( 0.42%)p 1.43( 0.60%)d99.99( 98.97%) 35. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 11.52%)d 7.68( 88.48%) 36. (0.00287) RY*( 1) C 3 s( 10.71%)p 4.69( 50.26%)d 3.64( 39.02%) -0.0000 -0.0109 0.3270 -0.0104 0.0000 0.0000 -0.0256 -0.1784 0.0150 0.6855 0.0000 0.0000 0.6164 0.0668 -0.0764 37. (0.00149) RY*( 2) C 3 s( 0.00%)p 1.00( 83.80%)d 0.19( 16.20%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.9152 0.0000 0.0000 0.0000 0.0000 -0.1684 -0.3656 0.0000 0.0000 0.0000 38. (0.00126) RY*( 3) C 3 s( 8.41%)p10.75( 90.44%)d 0.14( 1.15%) -0.0000 0.0032 0.2856 -0.0502 -0.0000 -0.0000 0.0337 -0.8715 0.0312 -0.3778 -0.0000 -0.0000 0.0119 -0.0605 -0.0880 39. (0.00049) RY*( 4) C 3 s( 42.87%)p 0.96( 41.14%)d 0.37( 15.99%) 0.0000 0.0221 0.6177 0.2160 0.0000 0.0000 0.0095 0.4273 -0.0188 -0.4779 0.0000 0.0000 0.2987 0.0068 -0.2657 40. (0.00012) RY*( 5) C 3 s( 41.62%)p 0.25( 10.29%)d 1.16( 48.08%) -0.0000 -0.0153 0.6436 -0.0424 -0.0000 -0.0000 0.0014 0.0434 -0.0031 0.3178 -0.0000 -0.0000 -0.6574 0.0137 0.2201 41. (0.00006) RY*( 6) C 3 s( 0.00%)p 1.00( 4.76%)d20.02( 95.24%) 42. (0.00003) RY*( 7) C 3 s( 0.34%)p12.04( 4.09%)d99.99( 95.57%) 43. (0.00000) RY*( 8) C 3 s( 95.72%)p 0.03( 3.18%)d 0.01( 1.10%) 44. (0.00001) RY*( 9) C 3 s( 0.42%)p 1.43( 0.60%)d99.99( 98.97%) 45. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 11.52%)d 7.68( 88.48%) 46. (0.00289) RY*( 1) C 4 s( 8.44%)p 7.73( 65.27%)d 3.11( 26.29%) 0.0000 -0.0172 0.2881 -0.0331 -0.0000 -0.0000 0.0041 -0.6511 -0.0036 -0.4783 0.0000 0.0000 -0.5108 0.0302 0.0326 47. (0.00173) RY*( 2) C 4 s( 0.00%)p 1.00( 79.77%)d 0.25( 20.23%) 0.0000 0.0000 0.0000 -0.0000 0.0312 0.8926 -0.0000 -0.0000 0.0000 0.0000 0.4211 0.1579 0.0000 0.0000 0.0000 48. (0.00074) RY*( 3) C 4 s( 0.00%)p 1.00( 5.02%)d18.94( 94.98%) 0.0000 -0.0000 0.0000 -0.0000 0.0080 -0.2238 -0.0000 -0.0000 0.0000 0.0000 0.1107 0.9683 0.0000 0.0000 0.0000 49. (0.00064) RY*( 4) C 4 s( 2.84%)p32.88( 93.24%)d 1.39( 3.93%) -0.0000 -0.0010 0.1672 -0.0201 -0.0000 0.0000 -0.0103 0.6094 0.0146 -0.7487 0.0000 0.0000 0.0363 0.0952 0.1700 50. (0.00023) RY*( 5) C 4 s( 66.94%)p 0.36( 23.78%)d 0.14( 9.28%) -0.0000 0.0150 0.7938 0.1976 0.0000 0.0000 0.0078 0.2674 -0.0032 0.4078 -0.0000 -0.0000 -0.2771 0.0880 0.0907 51. (0.00008) RY*( 6) C 4 s( 21.19%)p 0.58( 12.19%)d 3.14( 66.62%) 52. (0.00003) RY*( 7) C 4 s( 4.65%)p 0.79( 3.67%)d19.71( 91.68%) 53. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 15.25%)d 5.56( 84.75%) 54. (0.00000) RY*( 9) C 4 s( 2.29%)p 0.07( 0.17%)d42.60( 97.54%) 55. (0.00000) RY*(10) C 4 s( 93.73%)p 0.02( 1.73%)d 0.05( 4.54%) 56. (0.00137) RY*( 1) H 5 s(100.00%) -0.0033 1.0000 57. (0.00137) RY*( 1) H 6 s(100.00%) -0.0033 1.0000 58. (0.00104) RY*( 1) H 7 s(100.00%) -0.0043 1.0000 59. (0.00104) RY*( 1) H 8 s(100.00%) -0.0043 1.0000 60. (0.00137) RY*( 1) H 9 s(100.00%) -0.0033 1.0000 61. (0.00137) RY*( 1) H 10 s(100.00%) -0.0033 1.0000 62. (0.00362) BD*( 1) C 1 - C 2 ( 49.14%) 0.7010* C 1 s( 24.11%)p 3.15( 75.85%)d 0.00( 0.04%) -0.0003 -0.4910 0.0009 -0.0004 -0.0000 0.0000 -0.1030 -0.0222 -0.8645 -0.0038 -0.0000 0.0000 0.0020 0.0003 -0.0199 ( 50.86%) -0.7132* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0002 -0.5438 -0.0023 0.0004 -0.0000 -0.0000 -0.2606 -0.0407 0.7964 -0.0070 -0.0000 -0.0000 -0.0001 0.0015 -0.0192 63. (0.00215) BD*( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0002 0.4935 -0.0053 0.0007 -0.0000 0.0000 -0.8507 -0.0021 -0.1786 -0.0196 -0.0000 0.0000 -0.0024 -0.0170 -0.0096 ( 50.00%) -0.7071* C 4 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0002 0.4935 -0.0053 0.0007 -0.0000 0.0000 0.8507 0.0021 -0.1786 -0.0196 0.0000 0.0000 0.0024 -0.0170 -0.0096 64. (0.01732) BD*( 1) C 1 - H 9 ( 37.45%) 0.6120* C 1 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) 0.0001 -0.5072 -0.0021 0.0004 0.7067 -0.0175 -0.3639 -0.0095 0.3315 0.0095 0.0120 -0.0085 0.0047 -0.0116 0.0079 ( 62.55%) -0.7909* H 9 s(100.00%) -1.0000 -0.0033 65. (0.01732) BD*( 1) C 1 - H 10 ( 37.45%) 0.6120* C 1 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) 0.0001 -0.5072 -0.0021 0.0004 -0.7067 0.0175 -0.3639 -0.0095 0.3315 0.0095 -0.0120 0.0085 0.0047 -0.0116 0.0079 ( 62.55%) -0.7909* H 10 s(100.00%) -1.0000 -0.0033 66. (0.00503) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 36.50%)p 1.74( 63.46%)d 0.00( 0.03%) 0.0000 0.6041 -0.0086 0.0027 0.0000 0.0000 -0.7795 -0.0171 0.1568 0.0458 0.0000 0.0000 0.0013 -0.0168 -0.0076 ( 50.00%) -0.7071* C 3 s( 36.50%)p 1.74( 63.46%)d 0.00( 0.03%) 0.0000 0.6041 -0.0086 0.0027 0.0000 0.0000 0.7795 0.0171 0.1568 0.0458 0.0000 0.0000 -0.0013 -0.0168 -0.0076 67. (0.05506) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0061 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0282 -0.0061 0.0000 0.0000 0.0000 68. (0.02775) BD*( 1) C 2 - H 8 ( 37.90%) 0.6156* C 2 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.03%) 0.0001 -0.5816 -0.0042 0.0018 -0.0000 -0.0000 -0.5675 0.0065 -0.5825 0.0095 -0.0000 -0.0000 -0.0160 0.0072 -0.0046 ( 62.10%) -0.7880* H 8 s(100.00%) -1.0000 -0.0043 69. (0.00362) BD*( 1) C 3 - C 4 ( 50.86%) 0.7132* C 3 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0002 0.5438 0.0023 -0.0004 0.0000 0.0000 -0.2606 -0.0407 -0.7964 0.0070 0.0000 0.0000 -0.0001 -0.0015 0.0192 ( 49.14%) -0.7010* C 4 s( 24.11%)p 3.15( 75.85%)d 0.00( 0.04%) 0.0003 0.4910 -0.0009 0.0004 0.0000 -0.0000 -0.1030 -0.0222 0.8645 0.0038 -0.0000 -0.0000 0.0020 -0.0003 0.0199 70. (0.02775) BD*( 1) C 3 - H 7 ( 37.90%) 0.6156* C 3 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.03%) -0.0001 0.5816 0.0042 -0.0018 -0.0000 -0.0000 -0.5675 0.0065 0.5825 -0.0095 -0.0000 -0.0000 -0.0160 -0.0072 0.0046 ( 62.10%) -0.7880* H 7 s(100.00%) 1.0000 0.0043 71. (0.01732) BD*( 1) C 4 - H 5 ( 37.45%) 0.6120* C 4 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) 0.0001 -0.5072 -0.0021 0.0004 0.7067 -0.0175 0.3639 0.0095 0.3315 0.0095 -0.0120 -0.0085 -0.0047 -0.0116 0.0079 ( 62.55%) -0.7909* H 5 s(100.00%) -1.0000 -0.0033 72. (0.01732) BD*( 1) C 4 - H 6 ( 37.45%) 0.6120* C 4 s( 25.73%)p 2.88( 74.23%)d 0.00( 0.04%) 0.0001 -0.5072 -0.0021 0.0004 -0.7067 0.0175 0.3639 0.0095 0.3315 0.0095 0.0120 0.0085 -0.0047 -0.0116 0.0079 ( 62.55%) -0.7909* H 6 s(100.00%) -1.0000 -0.0033 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 4.3 270.0 8.2 90.0 12.5 159.1 90.0 16.6 2. BD ( 1) C 1 - C 4 90.0 270.0 103.1 270.0 13.1 103.1 90.0 13.1 3. BD ( 1) C 1 - H 9 110.6 153.7 113.5 151.6 3.5 -- -- -- 4. BD ( 1) C 1 - H 10 110.6 26.3 113.5 28.4 3.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 270.0 75.7 270.0 14.3 75.7 90.0 14.3 6. BD ( 2) C 2 - C 3 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 175.7 270.0 159.1 270.0 16.6 8.2 270.0 12.5 10. BD ( 1) C 4 - H 5 110.6 206.3 113.5 208.4 3.5 -- -- -- 11. BD ( 1) C 4 - H 6 110.6 333.7 113.5 331.6 3.5 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 38. RY*( 3) C 3 0.51 1.15 0.022 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 2 - C 3 1.20 1.11 0.033 1. BD ( 1) C 1 - C 2 / 70. BD*( 1) C 3 - H 7 8.48 0.92 0.079 1. BD ( 1) C 1 - C 2 / 71. BD*( 1) C 4 - H 5 1.09 0.90 0.028 1. BD ( 1) C 1 - C 2 / 72. BD*( 1) C 4 - H 6 1.09 0.90 0.028 2. BD ( 1) C 1 - C 4 / 68. BD*( 1) C 2 - H 8 5.97 0.90 0.065 2. BD ( 1) C 1 - C 4 / 70. BD*( 1) C 3 - H 7 5.97 0.90 0.065 3. BD ( 1) C 1 - H 9 / 27. RY*( 2) C 2 0.67 1.20 0.025 3. BD ( 1) C 1 - H 9 / 47. RY*( 2) C 4 0.59 1.60 0.028 3. BD ( 1) C 1 - H 9 / 67. BD*( 2) C 2 - C 3 2.42 0.46 0.030 3. BD ( 1) C 1 - H 9 / 72. BD*( 1) C 4 - H 6 0.94 0.83 0.025 4. BD ( 1) C 1 - H 10 / 27. RY*( 2) C 2 0.67 1.20 0.025 4. BD ( 1) C 1 - H 10 / 47. RY*( 2) C 4 0.59 1.60 0.028 4. BD ( 1) C 1 - H 10 / 67. BD*( 2) C 2 - C 3 2.42 0.46 0.030 4. BD ( 1) C 1 - H 10 / 71. BD*( 1) C 4 - H 5 0.94 0.83 0.025 5. BD ( 1) C 2 - C 3 / 62. BD*( 1) C 1 - C 2 0.57 0.98 0.021 5. BD ( 1) C 2 - C 3 / 64. BD*( 1) C 1 - H 9 0.98 1.02 0.028 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - H 10 0.98 1.02 0.028 5. BD ( 1) C 2 - C 3 / 68. BD*( 1) C 2 - H 8 1.73 1.04 0.038 5. BD ( 1) C 2 - C 3 / 69. BD*( 1) C 3 - C 4 0.57 0.98 0.021 5. BD ( 1) C 2 - C 3 / 70. BD*( 1) C 3 - H 7 1.73 1.04 0.038 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 4 - H 5 0.98 1.02 0.028 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 4 - H 6 0.98 1.02 0.028 6. BD ( 2) C 2 - C 3 / 64. BD*( 1) C 1 - H 9 2.92 0.61 0.038 6. BD ( 2) C 2 - C 3 / 65. BD*( 1) C 1 - H 10 2.92 0.61 0.038 6. BD ( 2) C 2 - C 3 / 71. BD*( 1) C 4 - H 5 2.92 0.61 0.038 6. BD ( 2) C 2 - C 3 / 72. BD*( 1) C 4 - H 6 2.92 0.61 0.038 7. BD ( 1) C 2 - H 8 / 36. RY*( 1) C 3 0.67 2.01 0.033 7. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 2 - C 3 0.98 1.07 0.029 7. BD ( 1) C 2 - H 8 / 69. BD*( 1) C 3 - C 4 0.89 0.83 0.024 8. BD ( 1) C 3 - C 4 / 28. RY*( 3) C 2 0.51 1.15 0.022 8. BD ( 1) C 3 - C 4 / 64. BD*( 1) C 1 - H 9 1.09 0.90 0.028 8. BD ( 1) C 3 - C 4 / 65. BD*( 1) C 1 - H 10 1.09 0.90 0.028 8. BD ( 1) C 3 - C 4 / 66. BD*( 1) C 2 - C 3 1.20 1.11 0.033 8. BD ( 1) C 3 - C 4 / 68. BD*( 1) C 2 - H 8 8.48 0.92 0.079 9. BD ( 1) C 3 - H 7 / 26. RY*( 1) C 2 0.67 2.01 0.033 9. BD ( 1) C 3 - H 7 / 62. BD*( 1) C 1 - C 2 0.89 0.83 0.024 9. BD ( 1) C 3 - H 7 / 66. BD*( 1) C 2 - C 3 0.98 1.07 0.029 10. BD ( 1) C 4 - H 5 / 17. RY*( 2) C 1 0.59 1.60 0.028 10. BD ( 1) C 4 - H 5 / 37. RY*( 2) C 3 0.67 1.20 0.025 10. BD ( 1) C 4 - H 5 / 65. BD*( 1) C 1 - H 10 0.94 0.83 0.025 10. BD ( 1) C 4 - H 5 / 67. BD*( 2) C 2 - C 3 2.42 0.46 0.030 11. BD ( 1) C 4 - H 6 / 17. RY*( 2) C 1 0.59 1.60 0.028 11. BD ( 1) C 4 - H 6 / 37. RY*( 2) C 3 0.67 1.20 0.025 11. BD ( 1) C 4 - H 6 / 64. BD*( 1) C 1 - H 9 0.94 0.83 0.025 11. BD ( 1) C 4 - H 6 / 67. BD*( 2) C 2 - C 3 2.42 0.46 0.030 12. CR ( 1) C 1 / 26. RY*( 1) C 2 0.53 11.31 0.069 12. CR ( 1) C 1 / 46. RY*( 1) C 4 0.50 10.69 0.066 12. CR ( 1) C 1 / 68. BD*( 1) C 2 - H 8 0.84 10.19 0.083 13. CR ( 1) C 2 / 19. RY*( 4) C 1 0.76 10.42 0.080 13. CR ( 1) C 2 / 38. RY*( 3) C 3 2.51 10.40 0.144 13. CR ( 1) C 2 / 66. BD*( 1) C 2 - C 3 1.29 10.36 0.103 13. CR ( 1) C 2 / 70. BD*( 1) C 3 - H 7 1.59 10.17 0.114 14. CR ( 1) C 3 / 28. RY*( 3) C 2 2.51 10.40 0.144 14. CR ( 1) C 3 / 49. RY*( 4) C 4 0.76 10.42 0.080 14. CR ( 1) C 3 / 66. BD*( 1) C 2 - C 3 1.29 10.36 0.103 14. CR ( 1) C 3 / 68. BD*( 1) C 2 - H 8 1.59 10.17 0.114 15. CR ( 1) C 4 / 16. RY*( 1) C 1 0.50 10.69 0.066 15. CR ( 1) C 4 / 36. RY*( 1) C 3 0.53 11.31 0.069 15. CR ( 1) C 4 / 70. BD*( 1) C 3 - H 7 0.84 10.19 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 1.97750 -0.50791 70(v),66(g),71(v),72(v) 38(v) 2. BD ( 1) C 1 - C 4 1.97469 -0.48518 68(v),70(v) 3. BD ( 1) C 1 - H 9 1.98068 -0.43719 67(v),72(v),27(v),47(v) 4. BD ( 1) C 1 - H 10 1.98068 -0.43719 67(v),71(v),27(v),47(v) 5. BD ( 1) C 2 - C 3 1.98830 -0.62681 68(g),70(g),64(v),65(v) 71(v),72(v),62(g),69(g) 6. BD ( 2) C 2 - C 3 1.94712 -0.21922 64(v),65(v),71(v),72(v) 7. BD ( 1) C 2 - H 8 1.99416 -0.47110 66(g),69(v),36(v) 8. BD ( 1) C 3 - C 4 1.97750 -0.50791 68(v),66(g),64(v),65(v) 28(v) 9. BD ( 1) C 3 - H 7 1.99416 -0.47110 66(g),62(v),26(v) 10. BD ( 1) C 4 - H 5 1.98068 -0.43719 67(v),65(v),37(v),17(v) 11. BD ( 1) C 4 - H 6 1.98068 -0.43719 67(v),64(v),37(v),17(v) 12. CR ( 1) C 1 1.99932 -9.77409 68(v),26(v),46(v) 13. CR ( 1) C 2 1.99900 -9.75374 38(v),70(v),66(g),19(v) 14. CR ( 1) C 3 1.99900 -9.75374 28(v),68(v),66(g),49(v) 15. CR ( 1) C 4 1.99932 -9.77409 70(v),36(v),16(v) 16. RY*( 1) C 1 0.00289 0.91126 17. RY*( 2) C 1 0.00173 1.16472 18. RY*( 3) C 1 0.00074 1.81715 19. RY*( 4) C 1 0.00064 0.66360 20. RY*( 5) C 1 0.00023 1.30685 21. RY*( 6) C 1 0.00008 1.74231 22. RY*( 7) C 1 0.00003 2.23043 23. RY*( 8) C 1 0.00000 1.66274 24. RY*( 9) C 1 0.00000 2.08880 25. RY*( 10) C 1 0.00000 3.85934 26. RY*( 1) C 2 0.00287 1.53669 27. RY*( 2) C 2 0.00149 0.76009 28. RY*( 3) C 2 0.00126 0.64457 29. RY*( 4) C 2 0.00049 1.11757 30. RY*( 5) C 2 0.00012 1.60399 31. RY*( 6) C 2 0.00006 1.77565 32. RY*( 7) C 2 0.00003 2.27822 33. RY*( 8) C 2 0.00000 3.99256 34. RY*( 9) C 2 0.00001 2.14176 35. RY*( 10) C 2 0.00000 1.71212 36. RY*( 1) C 3 0.00287 1.53669 37. RY*( 2) C 3 0.00149 0.76009 38. RY*( 3) C 3 0.00126 0.64457 39. RY*( 4) C 3 0.00049 1.11757 40. RY*( 5) C 3 0.00012 1.60399 41. RY*( 6) C 3 0.00006 1.77565 42. RY*( 7) C 3 0.00003 2.27822 43. RY*( 8) C 3 0.00000 3.99256 44. RY*( 9) C 3 0.00001 2.14176 45. RY*( 10) C 3 0.00000 1.71212 46. RY*( 1) C 4 0.00289 0.91126 47. RY*( 2) C 4 0.00173 1.16472 48. RY*( 3) C 4 0.00074 1.81715 49. RY*( 4) C 4 0.00064 0.66360 50. RY*( 5) C 4 0.00023 1.30685 51. RY*( 6) C 4 0.00008 1.74231 52. RY*( 7) C 4 0.00003 2.23043 53. RY*( 8) C 4 0.00000 1.66274 54. RY*( 9) C 4 0.00000 2.08880 55. RY*( 10) C 4 0.00000 3.85934 56. RY*( 1) H 5 0.00137 0.61862 57. RY*( 1) H 6 0.00137 0.61862 58. RY*( 1) H 7 0.00104 0.53496 59. RY*( 1) H 8 0.00104 0.53496 60. RY*( 1) H 9 0.00137 0.61862 61. RY*( 1) H 10 0.00137 0.61862 62. BD*( 1) C 1 - C 2 0.00362 0.35589 63. BD*( 1) C 1 - C 4 0.00215 0.29743 64. BD*( 1) C 1 - H 9 0.01732 0.38842 65. BD*( 1) C 1 - H 10 0.01732 0.38842 66. BD*( 1) C 2 - C 3 0.00503 0.60168 67. BD*( 2) C 2 - C 3 0.05506 0.02576 68. BD*( 1) C 2 - H 8 0.02775 0.41314 69. BD*( 1) C 3 - C 4 0.00362 0.35589 70. BD*( 1) C 3 - H 7 0.02775 0.41314 71. BD*( 1) C 4 - H 5 0.01732 0.38842 72. BD*( 1) C 4 - H 6 0.01732 0.38842 ------------------------------- Total Lewis 29.77281 ( 99.2427%) Valence non-Lewis 0.19427 ( 0.6476%) Rydberg non-Lewis 0.03291 ( 0.1097%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RPBEPBE\6-31G(d)\C4H6\AVANAARTSEN\12-Apr-2019 \0\\#N PBEPBE/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C4H6\\0,1\C\C,1,1.517832542\C,2,1.339283379,1,94.28809792\C,1,1.5662 64852,2,85.71190208,3,-0.00000121,0\H,4,1.115177414,1,114.4661378,2,11 2.7778336,0\H,4,1.115177414,1,114.4661378,2,-112.7778336,0\H,3,1.10179 1599,4,131.8997116,1,179.9999991,0\H,2,1.101791599,1,131.8997116,4,-17 9.9999991,0\H,1,1.115177414,2,112.4808752,3,114.7365031,0\H,1,1.115177 414,2,112.4808752,3,-114.7365031,0\\Version=ES64L-G16RevB.01\State=1-A 1\HF=-155.7521067\RMSD=5.352e-09\Dipole=0.0038221,0.,-0.0509744\Quadru pole=0.4985261,-0.4078021,-0.090724,0.,0.0444327,0.\PG=C02V [SGV(C4H2) ,X(H4)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:02:17 2019.