Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623032/Gau-2093.inp" -scrdir="/scratch/webmo-13362/623032/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2094. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ----------------------------------------------------------------- #N B3LYP/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C4H8 cis 2-butene C2v --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50333 B2 1.33835 B3 1.50333 B4 1.09871 B5 1.09871 B6 1.09351 B7 1.09079 B8 1.09079 B9 1.09871 B10 1.09351 B11 1.09871 A1 127.95816 A2 127.95816 A3 110.83102 A4 110.83102 A5 112.95396 A6 114.75617 A7 114.75617 A8 110.83102 A9 112.95396 A10 110.83102 D1 0. D2 120.98658 D3 -120.98658 D4 0. D5 -59.01342 D6 180. D7 -120.98658 D8 0. D9 120.98658 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 1.503325 3 6 0 1.055237 0.000000 2.326527 4 6 0 2.513374 0.000000 1.960709 5 1 0 3.020994 0.880341 2.378423 6 1 0 3.020994 -0.880341 2.378423 7 1 0 2.681991 0.000000 0.880276 8 1 0 0.853230 0.000000 3.398444 9 1 0 -0.990540 0.000000 1.960100 10 1 0 -0.528682 0.880341 -0.390715 11 1 0 1.006925 0.000000 -0.426460 12 1 0 -0.528682 -0.880341 -0.390715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503325 0.000000 3 C 2.554653 1.338352 0.000000 4 C 3.187700 2.554653 1.503325 0.000000 5 H 3.944402 3.266069 2.154506 1.098710 0.000000 6 H 3.944402 3.266069 2.154506 1.098710 1.760682 7 H 2.822758 2.753410 2.176687 1.093511 1.770414 8 H 3.503915 2.078335 1.090786 2.196170 2.552381 9 H 2.196170 1.090786 2.078335 3.503915 4.128245 10 H 1.098710 2.154506 3.266069 3.944402 4.502036 11 H 1.093511 2.176687 2.753410 2.822758 3.563544 12 H 1.098710 2.154506 3.266069 3.944402 4.834080 6 7 8 9 10 6 H 0.000000 7 H 1.770414 0.000000 8 H 2.552381 3.112159 0.000000 9 H 4.128245 3.827990 2.338444 0.000000 10 H 4.834080 3.563544 4.128245 2.552381 0.000000 11 H 3.563544 2.124478 3.827990 3.112159 1.770414 12 H 4.502036 3.563544 4.128245 2.552381 1.760682 11 12 11 H 0.000000 12 H 1.770414 0.000000 Stoichiometry C4H8 Framework group C2V[SGV(C4H4),X(H4)] Deg. of freedom 10 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 1.593850 -0.521578 2 6 0 0.000000 0.669176 0.663734 3 6 0 -0.000000 -0.669176 0.663734 4 6 0 -0.000000 -1.593850 -0.521578 5 1 0 0.880341 -2.251018 -0.504457 6 1 0 -0.880341 -2.251018 -0.504457 7 1 0 0.000000 -1.062239 -1.477170 8 1 0 0.000000 -1.169222 1.633150 9 1 0 0.000000 1.169222 1.633150 10 1 0 0.880341 2.251018 -0.504457 11 1 0 0.000000 1.062239 -1.477170 12 1 0 -0.880341 2.251018 -0.504457 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3154857 5.0388344 4.0422653 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 **** 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 **** 12 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 28 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 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 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 28 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1711201713 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 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= 76 RedAO= T EigKep= 3.35D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=15111709. 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) = -157.224774136 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17843 -10.17761 -10.17701 -10.17700 -0.78839 Alpha occ. eigenvalues -- -0.71736 -0.64951 -0.52078 -0.47158 -0.41158 Alpha occ. eigenvalues -- -0.40731 -0.39678 -0.38058 -0.35762 -0.32706 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03686 0.10285 0.12004 0.14308 0.16857 Alpha virt. eigenvalues -- 0.17602 0.18992 0.19043 0.22341 0.22592 Alpha virt. eigenvalues -- 0.31677 0.46218 0.49389 0.51372 0.52180 Alpha virt. eigenvalues -- 0.59972 0.62134 0.62874 0.65363 0.68094 Alpha virt. eigenvalues -- 0.68871 0.74726 0.78593 0.80663 0.86341 Alpha virt. eigenvalues -- 0.89546 0.89630 0.90137 0.92473 0.93095 Alpha virt. eigenvalues -- 0.96046 1.00097 1.13955 1.23448 1.26708 Alpha virt. eigenvalues -- 1.36848 1.49254 1.53874 1.56707 1.75229 Alpha virt. eigenvalues -- 1.79437 1.86176 1.95880 2.01066 2.04906 Alpha virt. eigenvalues -- 2.06169 2.10130 2.27538 2.28660 2.32387 Alpha virt. eigenvalues -- 2.41219 2.49842 2.50994 2.52082 2.81396 Alpha virt. eigenvalues -- 2.99456 4.09582 4.21173 4.30053 4.49045 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.17843 -10.17761 -10.17701 -10.17700 -0.78839 1 1 C 1S 0.06207 0.15386 0.69933 0.68506 -0.08786 2 2S 0.00297 0.00766 0.03518 0.03462 0.16498 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00021 0.00010 0.00003 -0.00002 -0.03505 5 2PZ -0.00017 -0.00007 0.00005 0.00002 0.03463 6 3S 0.00104 0.00031 -0.01197 -0.01392 0.14074 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00101 -0.00153 0.00035 0.00103 -0.00865 9 3PZ 0.00067 0.00046 -0.00064 -0.00081 0.00558 10 4XX -0.00066 -0.00142 -0.00647 -0.00624 -0.00258 11 4YY -0.00070 -0.00153 -0.00650 -0.00623 0.00205 12 4ZZ -0.00085 -0.00174 -0.00643 -0.00621 0.00223 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 0.00015 0.00015 0.00003 0.00000 -0.00393 16 2 C 1S 0.69907 0.68511 -0.06223 -0.15403 -0.13335 17 2S 0.03425 0.03447 -0.00326 -0.00784 0.25730 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00032 -0.00027 -0.00005 -0.00006 -0.05167 20 2PZ -0.00003 -0.00013 0.00023 0.00016 -0.02683 21 3S -0.00652 -0.01445 0.00350 0.00607 0.17471 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00084 0.00308 0.00089 0.00117 -0.00014 24 3PZ 0.00027 0.00169 -0.00139 -0.00282 0.00238 25 4XX -0.00685 -0.00645 0.00044 0.00139 -0.01388 26 4YY -0.00658 -0.00603 0.00044 0.00110 0.00592 27 4ZZ -0.00676 -0.00631 0.00039 0.00121 -0.00012 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 0.00001 -0.00004 0.00011 0.00020 -0.00097 31 3 C 1S 0.69907 -0.68511 -0.06223 0.15403 -0.13335 32 2S 0.03425 -0.03447 -0.00326 0.00784 0.25730 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00032 -0.00027 0.00005 -0.00006 0.05167 35 2PZ -0.00003 0.00013 0.00023 -0.00016 -0.02683 36 3S -0.00652 0.01445 0.00350 -0.00607 0.17471 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00084 0.00308 -0.00089 0.00117 0.00014 39 3PZ 0.00027 -0.00169 -0.00139 0.00282 0.00238 40 4XX -0.00685 0.00645 0.00044 -0.00139 -0.01388 41 4YY -0.00658 0.00603 0.00044 -0.00110 0.00592 42 4ZZ -0.00676 0.00631 0.00039 -0.00121 -0.00012 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 -0.00001 -0.00004 -0.00011 0.00020 0.00097 46 4 C 1S 0.06207 -0.15386 0.69933 -0.68506 -0.08786 47 2S 0.00297 -0.00766 0.03518 -0.03462 0.16498 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00021 0.00010 -0.00003 -0.00002 0.03505 50 2PZ -0.00017 0.00007 0.00005 -0.00002 0.03463 51 3S 0.00104 -0.00031 -0.01197 0.01392 0.14074 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00101 -0.00153 -0.00035 0.00103 0.00865 54 3PZ 0.00067 -0.00046 -0.00064 0.00081 0.00558 55 4XX -0.00066 0.00142 -0.00647 0.00624 -0.00258 56 4YY -0.00070 0.00153 -0.00650 0.00623 0.00205 57 4ZZ -0.00085 0.00174 -0.00643 0.00621 0.00223 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 -0.00015 0.00015 -0.00003 0.00000 0.00393 61 5 H 1S -0.00009 0.00013 -0.00002 -0.00004 0.04519 62 2S 0.00048 -0.00077 0.00189 -0.00185 0.00661 63 6 H 1S -0.00009 0.00013 -0.00002 -0.00004 0.04519 64 2S 0.00048 -0.00077 0.00189 -0.00185 0.00661 65 7 H 1S -0.00010 0.00012 -0.00006 0.00001 0.04936 66 2S 0.00001 0.00005 0.00173 -0.00249 0.01061 67 8 H 1S -0.00025 0.00026 -0.00006 -0.00003 0.06443 68 2S 0.00147 -0.00088 0.00020 -0.00002 0.00877 69 9 H 1S -0.00025 -0.00026 -0.00006 0.00003 0.06443 70 2S 0.00147 0.00088 0.00020 0.00002 0.00877 71 10 H 1S -0.00009 -0.00013 -0.00002 0.00004 0.04519 72 2S 0.00048 0.00077 0.00189 0.00185 0.00661 73 11 H 1S -0.00010 -0.00012 -0.00006 -0.00001 0.04936 74 2S 0.00001 -0.00005 0.00173 0.00249 0.01061 75 12 H 1S -0.00009 -0.00013 -0.00002 0.00004 0.04519 76 2S 0.00048 0.00077 0.00189 0.00185 0.00661 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- 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-0.00115 12 4ZZ 0.00282 13 4XY 0.01233 14 4XZ 0.00170 15 4YZ 0.00871 16 2 C 1S 1.99183 17 2S 0.70730 18 2PX 0.57070 19 2PY 0.76204 20 2PZ 0.71480 21 3S 0.50861 22 3PX 0.43445 23 3PY 0.18952 24 3PZ 0.20366 25 4XX -0.02454 26 4YY 0.00267 27 4ZZ 0.00705 28 4XY 0.00702 29 4XZ 0.00137 30 4YZ 0.01430 31 3 C 1S 1.99183 32 2S 0.70730 33 2PX 0.57070 34 2PY 0.76204 35 2PZ 0.71480 36 3S 0.50861 37 3PX 0.43445 38 3PY 0.18952 39 3PZ 0.20366 40 4XX -0.02454 41 4YY 0.00267 42 4ZZ 0.00705 43 4XY 0.00702 44 4XZ 0.00137 45 4YZ 0.01430 46 4 C 1S 1.99184 47 2S 0.67686 48 2PX 0.71237 49 2PY 0.71305 50 2PZ 0.70947 51 3S 0.63786 52 3PX 0.35276 53 3PY 0.35106 54 3PZ 0.31374 55 4XX 0.00414 56 4YY -0.00115 57 4ZZ 0.00282 58 4XY 0.01233 59 4XZ 0.00170 60 4YZ 0.00871 61 5 H 1S 0.52373 62 2S 0.32219 63 6 H 1S 0.52373 64 2S 0.32219 65 7 H 1S 0.52780 66 2S 0.32035 67 8 H 1S 0.53420 68 2S 0.34748 69 9 H 1S 0.53420 70 2S 0.34748 71 10 H 1S 0.52373 72 2S 0.32219 73 11 H 1S 0.52780 74 2S 0.32035 75 12 H 1S 0.52373 76 2S 0.32219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110015 0.379322 -0.037320 -0.019713 0.000435 0.000435 2 C 0.379322 4.800154 0.721664 -0.037320 -0.000156 -0.000156 3 C -0.037320 0.721664 4.800154 0.379322 -0.031026 -0.031026 4 C -0.019713 -0.037320 0.379322 5.110015 0.368781 0.368781 5 H 0.000435 -0.000156 -0.031026 0.368781 0.574283 -0.035991 6 H 0.000435 -0.000156 -0.031026 0.368781 -0.035991 0.574283 7 H 0.003454 -0.006448 -0.031918 0.369992 -0.029041 -0.029041 8 H 0.006746 -0.034674 0.362357 -0.063368 -0.001028 -0.001028 9 H -0.063368 0.362357 -0.034674 0.006746 -0.000170 -0.000170 10 H 0.368781 -0.031026 -0.000156 0.000435 0.000044 -0.000023 11 H 0.369992 -0.031918 -0.006448 0.003454 -0.000191 -0.000191 12 H 0.368781 -0.031026 -0.000156 0.000435 -0.000023 0.000044 7 8 9 10 11 12 1 C 0.003454 0.006746 -0.063368 0.368781 0.369992 0.368781 2 C -0.006448 -0.034674 0.362357 -0.031026 -0.031918 -0.031026 3 C -0.031918 0.362357 -0.034674 -0.000156 -0.006448 -0.000156 4 C 0.369992 -0.063368 0.006746 0.000435 0.003454 0.000435 5 H -0.029041 -0.001028 -0.000170 0.000044 -0.000191 -0.000023 6 H -0.029041 -0.001028 -0.000170 -0.000023 -0.000191 0.000044 7 H 0.560273 0.004867 -0.000018 -0.000191 0.006415 -0.000191 8 H 0.004867 0.620105 -0.011944 -0.000170 -0.000018 -0.000170 9 H -0.000018 -0.011944 0.620105 -0.001028 0.004867 -0.001028 10 H -0.000191 -0.000170 -0.001028 0.574283 -0.029041 -0.035991 11 H 0.006415 -0.000018 0.004867 -0.029041 0.560273 -0.029041 12 H -0.000191 -0.000170 -0.001028 -0.035991 -0.029041 0.574283 Mulliken charges: 1 1 C -0.487561 2 C -0.090775 3 C -0.090775 4 C -0.487561 5 H 0.154081 6 H 0.154081 7 H 0.151846 8 H 0.118326 9 H 0.118326 10 H 0.154081 11 H 0.151846 12 H 0.154081 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027552 2 C 0.027552 3 C 0.027552 4 C -0.027552 Electronic spatial extent (au): = 356.2273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1786 Tot= 0.1786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5709 YY= -24.8162 ZZ= -25.7582 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5225 YY= 1.2322 ZZ= 0.2902 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.1139 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1319 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1475 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.8152 YYYY= -323.1499 ZZZZ= -114.8665 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -57.0704 XXZZ= -28.8099 YYZZ= -75.1720 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.171711201713D+02 E-N=-5.972866768782D+02 KE= 1.555945112089D+02 Symmetry A1 KE= 7.597579620719D+01 Symmetry A2 KE= 1.933648696658D+00 Symmetry B1 KE= 4.098983936811D+00 Symmetry B2 KE= 7.358608236823D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.178432 15.873835 2 (B2)--O -10.177608 15.886869 3 (A1)--O -10.177014 15.882148 4 (B2)--O -10.177001 15.884030 5 (A1)--O -0.788390 1.452124 6 (B2)--O -0.717358 1.377811 7 (A1)--O -0.649513 1.412502 8 (B2)--O -0.520776 1.302426 9 (A1)--O -0.471584 0.948560 10 (B1)--O -0.411584 0.925923 11 (A1)--O -0.407305 1.210051 12 (A2)--O -0.396782 0.966824 13 (B2)--O -0.380583 1.097206 14 (A1)--O -0.357619 1.208678 15 (B2)--O -0.327065 1.244699 16 (B1)--O -0.234595 1.123569 17 (A2)--V 0.036857 1.326049 18 (A1)--V 0.102848 0.978844 19 (A1)--V 0.120043 0.894399 20 (B2)--V 0.143081 0.968885 21 (B1)--V 0.168568 0.858266 22 (A1)--V 0.176019 0.950943 23 (A2)--V 0.189919 0.970942 24 (B2)--V 0.190431 1.262070 25 (B2)--V 0.223409 1.074422 26 (A1)--V 0.225915 1.529646 27 (B2)--V 0.316773 1.408038 28 (B2)--V 0.462176 1.559489 29 (A1)--V 0.493891 1.743246 30 (A1)--V 0.513723 1.591628 31 (B1)--V 0.521796 1.766106 32 (B2)--V 0.599716 2.575041 33 (A1)--V 0.621343 1.880290 34 (B1)--V 0.628744 1.961743 35 (A2)--V 0.653628 1.787623 36 (B2)--V 0.680938 1.977614 37 (A2)--V 0.688713 2.227259 38 (A1)--V 0.747263 2.055826 39 (A1)--V 0.785925 2.241409 40 (B2)--V 0.806635 2.800041 41 (B1)--V 0.863407 2.478684 42 (B2)--V 0.895462 2.732278 43 (A2)--V 0.896298 2.559993 44 (A1)--V 0.901369 2.470355 45 (B2)--V 0.924728 2.538271 46 (A1)--V 0.930950 2.375924 47 (A1)--V 0.960461 2.717163 48 (B2)--V 1.000968 2.732949 49 (B2)--V 1.139547 2.299344 50 (B2)--V 1.234476 2.327681 51 (A1)--V 1.267075 2.166989 52 (B1)--V 1.368484 2.534390 53 (B2)--V 1.492539 2.460260 54 (B1)--V 1.538743 2.675240 55 (A2)--V 1.567072 2.724217 56 (A1)--V 1.752293 3.039213 57 (B2)--V 1.794371 2.985980 58 (A1)--V 1.861758 3.158469 59 (A1)--V 1.958803 3.202342 60 (B1)--V 2.010663 3.211582 61 (A2)--V 2.049059 3.226213 62 (B2)--V 2.061692 3.530904 63 (A1)--V 2.101301 3.440896 64 (B2)--V 2.275383 3.711654 65 (B1)--V 2.286603 3.629160 66 (A2)--V 2.323872 3.648004 67 (A1)--V 2.412189 3.800667 68 (A1)--V 2.498419 4.175843 69 (A2)--V 2.509941 3.769976 70 (B2)--V 2.520823 3.882648 71 (B2)--V 2.813962 4.740794 72 (B2)--V 2.994557 4.848434 73 (A1)--V 4.095822 10.156291 74 (B2)--V 4.211725 10.226685 75 (A1)--V 4.300528 10.194923 76 (B2)--V 4.490453 10.113639 Total kinetic energy from orbitals= 1.555945112089D+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: C4H8 cis 2-butene C2v Storage needed: 17848 in NPA, 23491 in NBO ( 805305528 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99941 -10.04660 2 C 1 S Val( 2S) 1.10268 -0.24874 3 C 1 S Ryd( 3S) 0.00028 1.29737 4 C 1 S Ryd( 4S) 0.00001 4.19474 5 C 1 px Val( 2p) 1.23912 -0.07889 6 C 1 px Ryd( 3p) 0.00017 0.63151 7 C 1 py Val( 2p) 1.19354 -0.07463 8 C 1 py Ryd( 3p) 0.00179 0.61700 9 C 1 pz Val( 2p) 1.16048 -0.06855 10 C 1 pz Ryd( 3p) 0.00139 0.59288 11 C 1 dxy Ryd( 3d) 0.00123 2.20129 12 C 1 dxz Ryd( 3d) 0.00016 1.76651 13 C 1 dyz Ryd( 3d) 0.00079 2.24432 14 C 1 dx2y2 Ryd( 3d) 0.00022 1.91901 15 C 1 dz2 Ryd( 3d) 0.00090 2.18370 16 C 2 S Cor( 1S) 1.99905 -10.03451 17 C 2 S Val( 2S) 0.96777 -0.16615 18 C 2 S Ryd( 3S) 0.00094 1.09923 19 C 2 S Ryd( 4S) 0.00003 4.08221 20 C 2 px Val( 2p) 1.01144 -0.08651 21 C 2 px Ryd( 3p) 0.00193 0.62780 22 C 2 py Val( 2p) 1.10306 -0.02110 23 C 2 py Ryd( 3p) 0.00340 0.68180 24 C 2 pz Val( 2p) 1.12943 -0.03098 25 C 2 pz Ryd( 3p) 0.00420 1.00556 26 C 2 dxy Ryd( 3d) 0.00085 1.95958 27 C 2 dxz Ryd( 3d) 0.00010 1.81785 28 C 2 dyz Ryd( 3d) 0.00085 2.37157 29 C 2 dx2y2 Ryd( 3d) 0.00038 2.37511 30 C 2 dz2 Ryd( 3d) 0.00075 2.21484 31 C 3 S Cor( 1S) 1.99905 -10.03451 32 C 3 S Val( 2S) 0.96777 -0.16615 33 C 3 S Ryd( 3S) 0.00094 1.09923 34 C 3 S Ryd( 4S) 0.00003 4.08221 35 C 3 px Val( 2p) 1.01144 -0.08651 36 C 3 px Ryd( 3p) 0.00193 0.62780 37 C 3 py Val( 2p) 1.10306 -0.02110 38 C 3 py Ryd( 3p) 0.00340 0.68180 39 C 3 pz Val( 2p) 1.12943 -0.03098 40 C 3 pz Ryd( 3p) 0.00420 1.00556 41 C 3 dxy Ryd( 3d) 0.00085 1.95958 42 C 3 dxz Ryd( 3d) 0.00010 1.81785 43 C 3 dyz Ryd( 3d) 0.00085 2.37157 44 C 3 dx2y2 Ryd( 3d) 0.00038 2.37511 45 C 3 dz2 Ryd( 3d) 0.00075 2.21484 46 C 4 S Cor( 1S) 1.99941 -10.04660 47 C 4 S Val( 2S) 1.10268 -0.24874 48 C 4 S Ryd( 3S) 0.00028 1.29737 49 C 4 S Ryd( 4S) 0.00001 4.19474 50 C 4 px Val( 2p) 1.23912 -0.07889 51 C 4 px Ryd( 3p) 0.00017 0.63151 52 C 4 py Val( 2p) 1.19354 -0.07463 53 C 4 py Ryd( 3p) 0.00179 0.61700 54 C 4 pz Val( 2p) 1.16048 -0.06855 55 C 4 pz Ryd( 3p) 0.00139 0.59288 56 C 4 dxy Ryd( 3d) 0.00123 2.20129 57 C 4 dxz Ryd( 3d) 0.00016 1.76651 58 C 4 dyz Ryd( 3d) 0.00079 2.24432 59 C 4 dx2y2 Ryd( 3d) 0.00022 1.91901 60 C 4 dz2 Ryd( 3d) 0.00090 2.18370 61 H 5 S Val( 1S) 0.76063 0.08646 62 H 5 S Ryd( 2S) 0.00103 0.65279 63 H 6 S Val( 1S) 0.76063 0.08646 64 H 6 S Ryd( 2S) 0.00103 0.65279 65 H 7 S Val( 1S) 0.77020 0.09298 66 H 7 S Ryd( 2S) 0.00083 0.70594 67 H 8 S Val( 1S) 0.77809 0.09850 68 H 8 S Ryd( 2S) 0.00122 0.61230 69 H 9 S Val( 1S) 0.77809 0.09850 70 H 9 S Ryd( 2S) 0.00122 0.61230 71 H 10 S Val( 1S) 0.76063 0.08646 72 H 10 S Ryd( 2S) 0.00103 0.65279 73 H 11 S Val( 1S) 0.77020 0.09298 74 H 11 S Ryd( 2S) 0.00083 0.70594 75 H 12 S Val( 1S) 0.76063 0.08646 76 H 12 S Ryd( 2S) 0.00103 0.65279 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70218 1.99941 4.69582 0.00695 6.70218 C 2 -0.22416 1.99905 4.21169 0.01343 6.22416 C 3 -0.22416 1.99905 4.21169 0.01343 6.22416 C 4 -0.70218 1.99941 4.69582 0.00695 6.70218 H 5 0.23834 0.00000 0.76063 0.00103 0.76166 H 6 0.23834 0.00000 0.76063 0.00103 0.76166 H 7 0.22897 0.00000 0.77020 0.00083 0.77103 H 8 0.22069 0.00000 0.77809 0.00122 0.77931 H 9 0.22069 0.00000 0.77809 0.00122 0.77931 H 10 0.23834 0.00000 0.76063 0.00103 0.76166 H 11 0.22897 0.00000 0.77020 0.00083 0.77103 H 12 0.23834 0.00000 0.76063 0.00103 0.76166 ======================================================================= * Total * -0.00000 7.99691 23.95411 0.04898 32.00000 Natural Population -------------------------------------------------------- Core 7.99691 ( 99.9614% of 8) Valence 23.95411 ( 99.8088% of 24) Natural Minimal Basis 31.95102 ( 99.8469% of 32) Natural Rydberg Basis 0.04898 ( 0.1531% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.59) C 2 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 4 [core]2S( 1.10)2p( 3.59) H 5 1S( 0.76) H 6 1S( 0.76) H 7 1S( 0.77) H 8 1S( 0.78) H 9 1S( 0.78) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.76) 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 31.78363 0.21637 4 12 0 0 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99692 ( 99.962% of 8) Valence Lewis 23.78671 ( 99.111% of 24) ================== ============================ Total Lewis 31.78363 ( 99.324% of 32) ----------------------------------------------------- Valence non-Lewis 0.18328 ( 0.573% of 32) Rydberg non-Lewis 0.03308 ( 0.103% of 32) ================== ============================ Total non-Lewis 0.21637 ( 0.676% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98853) BD ( 1) C 1 - C 2 ( 50.60%) 0.7114* C 1 s( 28.57%)p 2.50( 71.39%)d 0.00( 0.04%) 0.0002 0.5343 -0.0127 0.0000 0.0000 -0.0000 -0.5284 -0.0004 0.6592 0.0119 0.0000 0.0000 -0.0177 -0.0066 0.0086 ( 49.40%) 0.7028* C 2 s( 32.76%)p 2.05( 67.20%)d 0.00( 0.04%) -0.0001 0.5723 -0.0037 -0.0002 0.0000 0.0000 0.4871 0.0216 -0.6590 0.0014 0.0000 0.0000 -0.0150 -0.0073 0.0097 2. (1.98037) BD ( 1) C 1 - H 10 ( 61.89%) 0.7867* C 1 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) -0.0000 0.4846 0.0040 0.0000 0.7068 -0.0030 0.5143 0.0000 0.0200 -0.0107 0.0204 0.0019 0.0014 0.0062 -0.0124 ( 38.11%) 0.6173* H 10 s(100.00%) 1.0000 0.0013 3. (1.99008) BD ( 1) C 1 - H 11 ( 61.54%) 0.7845* C 1 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0000 0.4948 0.0028 -0.0000 0.0000 -0.0000 -0.4367 0.0144 -0.7508 -0.0036 0.0000 0.0000 0.0182 -0.0050 0.0155 ( 38.46%) 0.6202* H 11 s(100.00%) 1.0000 0.0009 4. (1.98037) BD ( 1) C 1 - H 12 ( 61.89%) 0.7867* C 1 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) 0.0000 -0.4846 -0.0040 -0.0000 0.7068 -0.0030 -0.5143 -0.0000 -0.0200 0.0107 0.0204 0.0019 -0.0014 -0.0062 0.0124 ( 38.11%) 0.6173* H 12 s(100.00%) -1.0000 -0.0013 5. (1.98721) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.45%)p 1.53( 60.51%)d 0.00( 0.04%) 0.0001 0.6279 -0.0158 0.0010 0.0000 0.0000 -0.7767 -0.0279 -0.0295 0.0156 0.0000 0.0000 0.0018 -0.0168 -0.0085 ( 50.00%) 0.7071* C 3 s( 39.45%)p 1.53( 60.51%)d 0.00( 0.04%) 0.0001 0.6279 -0.0158 0.0010 0.0000 0.0000 0.7767 0.0279 -0.0295 0.0156 0.0000 0.0000 -0.0018 -0.0168 -0.0085 6. (1.96582) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0002 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0260 -0.0002 0.0000 0.0000 0.0000 7. (1.97749) BD ( 1) C 2 - H 9 ( 61.09%) 0.7816* C 2 s( 27.80%)p 2.60( 72.14%)d 0.00( 0.06%) -0.0004 0.5269 0.0178 -0.0006 0.0000 0.0000 0.3971 -0.0050 0.7507 -0.0103 0.0000 0.0000 0.0170 -0.0056 0.0178 ( 38.91%) 0.6238* H 9 s(100.00%) 1.0000 0.0018 8. (1.98853) BD ( 1) C 3 - C 4 ( 49.40%) 0.7028* C 3 s( 32.76%)p 2.05( 67.20%)d 0.00( 0.04%) -0.0001 0.5723 -0.0037 -0.0002 0.0000 0.0000 -0.4871 -0.0216 -0.6590 0.0014 0.0000 0.0000 0.0150 -0.0073 0.0097 ( 50.60%) 0.7114* C 4 s( 28.57%)p 2.50( 71.39%)d 0.00( 0.04%) 0.0002 0.5343 -0.0127 0.0000 -0.0000 0.0000 0.5284 0.0004 0.6592 0.0119 0.0000 -0.0000 0.0177 -0.0066 0.0086 9. (1.97749) BD ( 1) C 3 - H 8 ( 61.09%) 0.7816* C 3 s( 27.80%)p 2.60( 72.14%)d 0.00( 0.06%) -0.0004 0.5269 0.0178 -0.0006 0.0000 0.0000 -0.3971 0.0050 0.7507 -0.0103 0.0000 0.0000 -0.0170 -0.0056 0.0178 ( 38.91%) 0.6238* H 8 s(100.00%) 1.0000 0.0018 10. (1.98037) BD ( 1) C 4 - H 5 ( 61.89%) 0.7867* C 4 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) -0.0000 0.4846 0.0040 0.0000 0.7068 -0.0030 -0.5143 -0.0000 0.0200 -0.0107 -0.0204 0.0019 -0.0014 0.0062 -0.0124 ( 38.11%) 0.6173* H 5 s(100.00%) 1.0000 0.0013 11. (1.98037) BD ( 1) C 4 - H 6 ( 61.89%) 0.7867* C 4 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) 0.0000 -0.4846 -0.0040 -0.0000 0.7068 -0.0030 0.5143 0.0000 -0.0200 0.0107 -0.0204 0.0019 0.0014 -0.0062 0.0124 ( 38.11%) 0.6173* H 6 s(100.00%) -1.0000 -0.0013 12. (1.99008) BD ( 1) C 4 - H 7 ( 61.54%) 0.7845* C 4 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0000 0.4948 0.0028 -0.0000 -0.0000 0.0000 0.4367 -0.0144 -0.7508 -0.0036 0.0000 -0.0000 -0.0182 -0.0050 0.0155 ( 38.46%) 0.6202* H 7 s(100.00%) 1.0000 0.0009 13. (1.99941) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 14. (1.99905) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 15. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 16. (1.99941) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 17. (0.00233) RY*( 1) C 1 s( 0.46%)p99.99( 90.64%)d19.16( 8.89%) 0.0000 -0.0024 0.0649 0.0207 0.0000 -0.0000 0.0166 0.7875 0.0085 0.5348 0.0000 0.0000 0.1132 0.1271 0.2449 18. (0.00058) RY*( 2) C 1 s( 0.00%)p 1.00( 26.22%)d 2.81( 73.78%) -0.0000 -0.0000 0.0000 -0.0000 -0.0208 -0.5116 -0.0000 -0.0000 -0.0000 0.0000 0.6931 -0.5074 -0.0000 -0.0000 0.0000 19. (0.00053) RY*( 3) C 1 s( 12.80%)p 6.77( 86.71%)d 0.04( 0.49%) -0.0000 -0.0075 0.3561 -0.0341 0.0000 0.0000 -0.0114 0.4942 0.0166 -0.7889 0.0000 0.0000 -0.0385 0.0038 0.0582 20. (0.00003) RY*( 4) C 1 s( 18.07%)p 0.21( 3.80%)d 4.32( 78.13%) 21. (0.00001) RY*( 5) C 1 s( 0.78%)p 1.69( 1.32%)d99.99( 97.90%) 22. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 64.69%)d 0.55( 35.31%) 23. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 9.18%)d 9.90( 90.82%) 24. (0.00000) RY*( 8) C 1 s( 84.36%)p 0.17( 13.96%)d 0.02( 1.68%) 25. (0.00000) RY*( 9) C 1 s( 0.72%)p 3.14( 2.28%)d99.99( 97.00%) 26. (0.00000) RY*(10) C 1 s( 82.78%)p 0.02( 1.45%)d 0.19( 15.77%) 27. (0.00445) RY*( 1) C 2 s( 0.53%)p99.99( 91.63%)d14.86( 7.84%) -0.0000 0.0022 0.0725 0.0042 -0.0000 -0.0000 -0.0093 -0.2560 -0.0207 -0.9221 -0.0000 -0.0000 0.2621 0.0286 0.0943 28. (0.00228) RY*( 2) C 2 s( 4.62%)p20.29( 93.72%)d 0.36( 1.66%) -0.0000 0.0091 0.2147 -0.0027 0.0000 0.0000 -0.0335 0.9323 0.0113 -0.2584 0.0000 0.0000 -0.0112 -0.0652 -0.1104 29. (0.00174) RY*( 3) C 2 s( 0.00%)p 1.00( 79.36%)d 0.26( 20.64%) 0.0000 0.0000 0.0000 0.0000 0.0337 0.8902 0.0000 0.0000 0.0000 0.0000 0.3877 -0.2368 0.0000 0.0000 0.0000 30. (0.00026) RY*( 4) C 2 s( 55.70%)p 0.03( 1.78%)d 0.76( 42.51%) -0.0000 -0.0003 0.7458 0.0276 0.0000 0.0000 -0.0226 -0.0519 -0.0147 0.1200 0.0000 0.0000 -0.0794 0.2464 0.5985 31. (0.00012) RY*( 5) C 2 s( 39.05%)p 0.11( 4.37%)d 1.45( 56.59%) -0.0000 0.0038 0.5363 0.3207 -0.0000 -0.0000 0.0110 -0.1625 -0.0142 0.1300 -0.0000 -0.0000 0.3836 -0.0709 -0.6432 32. (0.00003) RY*( 6) C 2 s( 0.00%)p 1.00( 17.81%)d 4.62( 82.19%) 33. (0.00003) RY*( 7) C 2 s( 71.69%)p 0.02( 1.44%)d 0.37( 26.88%) 34. (0.00001) RY*( 8) C 2 s( 15.96%)p 0.44( 7.07%)d 4.82( 76.97%) 35. (0.00001) RY*( 9) C 2 s( 12.45%)p 0.01( 0.14%)d 7.02( 87.42%) 36. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 2.90%)d33.45( 97.10%) 37. (0.00445) RY*( 1) C 3 s( 0.53%)p99.99( 91.63%)d14.86( 7.84%) 0.0000 0.0022 0.0725 0.0042 -0.0000 -0.0000 0.0093 0.2560 -0.0207 -0.9221 -0.0000 -0.0000 -0.2621 0.0286 0.0943 38. (0.00228) RY*( 2) C 3 s( 4.62%)p20.29( 93.72%)d 0.36( 1.66%) -0.0000 0.0091 0.2147 -0.0027 -0.0000 -0.0000 0.0335 -0.9323 0.0113 -0.2584 -0.0000 -0.0000 0.0112 -0.0652 -0.1104 39. (0.00174) RY*( 3) C 3 s( 0.00%)p 1.00( 79.36%)d 0.26( 20.64%) 0.0000 0.0000 0.0000 0.0000 0.0337 0.8902 0.0000 0.0000 0.0000 0.0000 -0.3877 -0.2368 0.0000 0.0000 0.0000 40. (0.00026) RY*( 4) C 3 s( 55.70%)p 0.03( 1.78%)d 0.76( 42.51%) -0.0000 -0.0003 0.7458 0.0276 0.0000 0.0000 0.0226 0.0519 -0.0147 0.1200 0.0000 0.0000 0.0794 0.2464 0.5985 41. (0.00012) RY*( 5) C 3 s( 39.05%)p 0.11( 4.37%)d 1.45( 56.59%) 0.0000 0.0038 0.5363 0.3207 -0.0000 -0.0000 -0.0110 0.1625 -0.0142 0.1300 -0.0000 -0.0000 -0.3836 -0.0709 -0.6432 42. (0.00003) RY*( 6) C 3 s( 0.00%)p 1.00( 17.81%)d 4.62( 82.19%) 43. (0.00003) RY*( 7) C 3 s( 71.69%)p 0.02( 1.44%)d 0.37( 26.88%) 44. (0.00001) RY*( 8) C 3 s( 15.96%)p 0.44( 7.07%)d 4.82( 76.97%) 45. (0.00001) RY*( 9) C 3 s( 12.45%)p 0.01( 0.14%)d 7.02( 87.42%) 46. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 2.90%)d33.45( 97.10%) 47. (0.00233) RY*( 1) C 4 s( 0.46%)p99.99( 90.64%)d19.16( 8.89%) 0.0000 -0.0024 0.0649 0.0207 -0.0000 0.0000 -0.0166 -0.7875 0.0085 0.5348 0.0000 -0.0000 -0.1132 0.1271 0.2449 48. (0.00058) RY*( 2) C 4 s( 0.00%)p 1.00( 26.22%)d 2.81( 73.78%) -0.0000 -0.0000 0.0000 -0.0000 0.0208 0.5116 -0.0000 0.0000 -0.0000 0.0000 0.6931 0.5074 0.0000 -0.0000 -0.0000 49. (0.00053) RY*( 3) C 4 s( 12.80%)p 6.77( 86.71%)d 0.04( 0.49%) -0.0000 -0.0075 0.3561 -0.0341 0.0000 0.0000 0.0114 -0.4942 0.0166 -0.7889 -0.0000 0.0000 0.0385 0.0038 0.0582 50. (0.00003) RY*( 4) C 4 s( 18.07%)p 0.21( 3.80%)d 4.32( 78.13%) 51. (0.00001) RY*( 5) C 4 s( 0.78%)p 1.69( 1.32%)d99.99( 97.90%) 52. (0.00000) RY*( 6) C 4 s( 0.00%)p 1.00( 64.69%)d 0.55( 35.31%) 53. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 9.18%)d 9.90( 90.82%) 54. (0.00000) RY*( 8) C 4 s( 84.36%)p 0.17( 13.96%)d 0.02( 1.68%) 55. (0.00000) RY*( 9) C 4 s( 0.72%)p 3.14( 2.28%)d99.99( 97.00%) 56. (0.00000) RY*(10) C 4 s( 82.78%)p 0.02( 1.45%)d 0.19( 15.77%) 57. (0.00103) RY*( 1) H 5 s(100.00%) -0.0013 1.0000 58. (0.00103) RY*( 1) H 6 s(100.00%) -0.0013 1.0000 59. (0.00083) RY*( 1) H 7 s(100.00%) -0.0009 1.0000 60. (0.00122) RY*( 1) H 8 s(100.00%) -0.0018 1.0000 61. (0.00122) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 62. (0.00103) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 63. (0.00083) RY*( 1) H 11 s(100.00%) -0.0009 1.0000 64. (0.00103) RY*( 1) H 12 s(100.00%) -0.0013 1.0000 65. (0.01382) BD*( 1) C 1 - C 2 ( 49.40%) 0.7028* C 1 s( 28.57%)p 2.50( 71.39%)d 0.00( 0.04%) -0.0002 -0.5343 0.0127 -0.0000 -0.0000 0.0000 0.5284 0.0004 -0.6592 -0.0119 -0.0000 -0.0000 0.0177 0.0066 -0.0086 ( 50.60%) -0.7114* C 2 s( 32.76%)p 2.05( 67.20%)d 0.00( 0.04%) 0.0001 -0.5723 0.0037 0.0002 -0.0000 -0.0000 -0.4871 -0.0216 0.6590 -0.0014 -0.0000 -0.0000 0.0150 0.0073 -0.0097 66. (0.00951) BD*( 1) C 1 - H 10 ( 38.11%) 0.6173* C 1 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) 0.0000 -0.4846 -0.0040 -0.0000 -0.7068 0.0030 -0.5143 -0.0000 -0.0200 0.0107 -0.0204 -0.0019 -0.0014 -0.0062 0.0124 ( 61.89%) -0.7867* H 10 s(100.00%) -1.0000 -0.0013 67. (0.00780) BD*( 1) C 1 - H 11 ( 38.46%) 0.6202* C 1 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 -0.4948 -0.0028 0.0000 -0.0000 0.0000 0.4367 -0.0144 0.7508 0.0036 -0.0000 -0.0000 -0.0182 0.0050 -0.0155 ( 61.54%) -0.7845* H 11 s(100.00%) -1.0000 -0.0009 68. (0.00951) BD*( 1) C 1 - H 12 ( 38.11%) 0.6173* C 1 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) -0.0000 0.4846 0.0040 0.0000 -0.7068 0.0030 0.5143 0.0000 0.0200 -0.0107 -0.0204 -0.0019 0.0014 0.0062 -0.0124 ( 61.89%) -0.7867* H 12 s(100.00%) 1.0000 0.0013 69. (0.01441) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.45%)p 1.53( 60.51%)d 0.00( 0.04%) 0.0001 0.6279 -0.0158 0.0010 0.0000 0.0000 -0.7767 -0.0279 -0.0295 0.0156 0.0000 0.0000 0.0018 -0.0168 -0.0085 ( 50.00%) -0.7071* C 3 s( 39.45%)p 1.53( 60.51%)d 0.00( 0.04%) 0.0001 0.6279 -0.0158 0.0010 0.0000 0.0000 0.7767 0.0279 -0.0295 0.0156 0.0000 0.0000 -0.0018 -0.0168 -0.0085 70. (0.05927) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0002 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0260 -0.0002 0.0000 0.0000 0.0000 71. (0.01416) BD*( 1) C 2 - H 9 ( 38.91%) 0.6238* C 2 s( 27.80%)p 2.60( 72.14%)d 0.00( 0.06%) 0.0004 -0.5269 -0.0178 0.0006 -0.0000 -0.0000 -0.3971 0.0050 -0.7507 0.0103 -0.0000 -0.0000 -0.0170 0.0056 -0.0178 ( 61.09%) -0.7816* H 9 s(100.00%) -1.0000 -0.0018 72. (0.01382) BD*( 1) C 3 - C 4 ( 50.60%) 0.7114* C 3 s( 32.76%)p 2.05( 67.20%)d 0.00( 0.04%) -0.0001 0.5723 -0.0037 -0.0002 0.0000 0.0000 -0.4871 -0.0216 -0.6590 0.0014 0.0000 0.0000 0.0150 -0.0073 0.0097 ( 49.40%) -0.7028* C 4 s( 28.57%)p 2.50( 71.39%)d 0.00( 0.04%) 0.0002 0.5343 -0.0127 0.0000 -0.0000 0.0000 0.5284 0.0004 0.6592 0.0119 0.0000 -0.0000 0.0177 -0.0066 0.0086 73. (0.01416) BD*( 1) C 3 - H 8 ( 38.91%) 0.6238* C 3 s( 27.80%)p 2.60( 72.14%)d 0.00( 0.06%) 0.0004 -0.5269 -0.0178 0.0006 -0.0000 -0.0000 0.3971 -0.0050 -0.7507 0.0103 -0.0000 -0.0000 0.0170 0.0056 -0.0178 ( 61.09%) -0.7816* H 8 s(100.00%) -1.0000 -0.0018 74. (0.00951) BD*( 1) C 4 - H 5 ( 38.11%) 0.6173* C 4 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) 0.0000 -0.4846 -0.0040 -0.0000 -0.7068 0.0030 0.5143 0.0000 -0.0200 0.0107 0.0204 -0.0019 0.0014 -0.0062 0.0124 ( 61.89%) -0.7867* H 5 s(100.00%) -1.0000 -0.0013 75. (0.00951) BD*( 1) C 4 - H 6 ( 38.11%) 0.6173* C 4 s( 23.48%)p 3.26( 76.46%)d 0.00( 0.06%) -0.0000 0.4846 0.0040 0.0000 -0.7068 0.0030 -0.5143 -0.0000 0.0200 -0.0107 0.0204 -0.0019 -0.0014 0.0062 -0.0124 ( 61.89%) -0.7867* H 6 s(100.00%) 1.0000 0.0013 76. (0.00780) BD*( 1) C 4 - H 7 ( 38.46%) 0.6202* C 4 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 -0.4948 -0.0028 0.0000 0.0000 -0.0000 -0.4367 0.0144 0.7508 0.0036 -0.0000 0.0000 0.0182 0.0050 -0.0155 ( 61.54%) -0.7845* H 7 s(100.00%) -1.0000 -0.0009 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 ======================================================================================== 6. BD ( 2) C 2 - C 3 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 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 / 37. RY*( 1) C 3 1.41 1.77 0.045 1. BD ( 1) C 1 - C 2 / 38. RY*( 2) C 3 1.25 1.32 0.036 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 1 - H 10 0.60 1.06 0.023 1. BD ( 1) C 1 - C 2 / 67. BD*( 1) C 1 - H 11 0.51 1.07 0.021 1. BD ( 1) C 1 - C 2 / 68. BD*( 1) C 1 - H 12 0.60 1.06 0.023 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 2 - C 3 2.56 1.31 0.052 1. BD ( 1) C 1 - C 2 / 73. BD*( 1) C 3 - H 8 2.41 1.09 0.046 2. BD ( 1) C 1 - H 10 / 29. RY*( 3) C 2 0.81 1.39 0.030 2. BD ( 1) C 1 - H 10 / 69. BD*( 1) C 2 - C 3 1.81 1.18 0.041 2. BD ( 1) C 1 - H 10 / 70. BD*( 2) C 2 - C 3 3.56 0.56 0.040 3. BD ( 1) C 1 - H 11 / 28. RY*( 2) C 2 0.80 1.21 0.028 3. BD ( 1) C 1 - H 11 / 71. BD*( 1) C 2 - H 9 3.05 0.98 0.049 4. BD ( 1) C 1 - H 12 / 29. RY*( 3) C 2 0.81 1.39 0.030 4. BD ( 1) C 1 - H 12 / 69. BD*( 1) C 2 - C 3 1.81 1.18 0.041 4. BD ( 1) C 1 - H 12 / 70. BD*( 2) C 2 - C 3 3.56 0.56 0.040 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 0.99 1.52 0.035 5. BD ( 1) C 2 - C 3 / 47. RY*( 1) C 4 0.99 1.52 0.035 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - C 2 1.94 1.16 0.042 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 2 - H 9 1.36 1.20 0.036 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 3 - C 4 1.94 1.16 0.042 5. BD ( 1) C 2 - C 3 / 73. BD*( 1) C 3 - H 8 1.36 1.20 0.036 6. BD ( 2) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 2.48 0.70 0.037 6. BD ( 2) C 2 - C 3 / 68. BD*( 1) C 1 - H 12 2.48 0.70 0.037 6. BD ( 2) C 2 - C 3 / 74. BD*( 1) C 4 - H 5 2.48 0.70 0.037 6. BD ( 2) C 2 - C 3 / 75. BD*( 1) C 4 - H 6 2.48 0.70 0.037 7. BD ( 1) C 2 - H 9 / 17. RY*( 1) C 1 0.68 1.29 0.027 7. BD ( 1) C 2 - H 9 / 37. RY*( 1) C 3 1.52 1.65 0.045 7. BD ( 1) C 2 - H 9 / 67. BD*( 1) C 1 - H 11 2.40 0.96 0.043 7. BD ( 1) C 2 - H 9 / 69. BD*( 1) C 2 - C 3 1.36 1.19 0.036 7. BD ( 1) C 2 - H 9 / 72. BD*( 1) C 3 - C 4 6.73 0.94 0.071 8. BD ( 1) C 3 - C 4 / 27. RY*( 1) C 2 1.41 1.77 0.045 8. BD ( 1) C 3 - C 4 / 28. RY*( 2) C 2 1.25 1.32 0.036 8. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 2 - C 3 2.56 1.31 0.052 8. BD ( 1) C 3 - C 4 / 71. BD*( 1) C 2 - H 9 2.41 1.09 0.046 8. BD ( 1) C 3 - C 4 / 74. BD*( 1) C 4 - H 5 0.60 1.06 0.023 8. BD ( 1) C 3 - C 4 / 75. BD*( 1) C 4 - H 6 0.60 1.06 0.023 8. BD ( 1) C 3 - C 4 / 76. BD*( 1) C 4 - H 7 0.51 1.07 0.021 9. BD ( 1) C 3 - H 8 / 27. RY*( 1) C 2 1.52 1.65 0.045 9. BD ( 1) C 3 - H 8 / 47. RY*( 1) C 4 0.68 1.29 0.027 9. BD ( 1) C 3 - H 8 / 65. BD*( 1) C 1 - C 2 6.73 0.94 0.071 9. BD ( 1) C 3 - H 8 / 69. BD*( 1) C 2 - C 3 1.36 1.19 0.036 9. BD ( 1) C 3 - H 8 / 76. BD*( 1) C 4 - H 7 2.40 0.96 0.043 10. BD ( 1) C 4 - H 5 / 39. RY*( 3) C 3 0.81 1.39 0.030 10. BD ( 1) C 4 - H 5 / 69. BD*( 1) C 2 - C 3 1.81 1.18 0.041 10. BD ( 1) C 4 - H 5 / 70. BD*( 2) C 2 - C 3 3.56 0.56 0.040 11. BD ( 1) C 4 - H 6 / 39. RY*( 3) C 3 0.81 1.39 0.030 11. BD ( 1) C 4 - H 6 / 69. BD*( 1) C 2 - C 3 1.81 1.18 0.041 11. BD ( 1) C 4 - H 6 / 70. BD*( 2) C 2 - C 3 3.56 0.56 0.040 12. BD ( 1) C 4 - H 7 / 38. RY*( 2) C 3 0.80 1.21 0.028 12. BD ( 1) C 4 - H 7 / 73. BD*( 1) C 3 - H 8 3.05 0.98 0.049 13. CR ( 1) C 1 / 28. RY*( 2) C 2 0.81 10.76 0.084 13. CR ( 1) C 1 / 69. BD*( 1) C 2 - C 3 0.73 10.74 0.079 14. CR ( 1) C 2 / 19. RY*( 3) C 1 1.35 10.68 0.107 14. CR ( 1) C 2 / 38. RY*( 2) C 3 3.00 10.75 0.160 14. CR ( 1) C 2 / 69. BD*( 1) C 2 - C 3 1.00 10.73 0.093 14. CR ( 1) C 2 / 72. BD*( 1) C 3 - C 4 1.33 10.48 0.106 14. CR ( 1) C 2 / 73. BD*( 1) C 3 - H 8 0.63 10.52 0.073 15. CR ( 1) C 3 / 28. RY*( 2) C 2 3.00 10.75 0.160 15. CR ( 1) C 3 / 49. RY*( 3) C 4 1.35 10.68 0.107 15. CR ( 1) C 3 / 65. BD*( 1) C 1 - C 2 1.33 10.48 0.106 15. CR ( 1) C 3 / 69. BD*( 1) C 2 - C 3 1.00 10.73 0.093 15. CR ( 1) C 3 / 71. BD*( 1) C 2 - H 9 0.63 10.52 0.073 16. CR ( 1) C 4 / 38. RY*( 2) C 3 0.81 10.76 0.084 16. CR ( 1) C 4 / 69. BD*( 1) C 2 - C 3 0.73 10.74 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8) 1. BD ( 1) C 1 - C 2 1.98853 -0.60804 69(g),73(v),37(v),38(v) 66(g),68(g),67(g) 2. BD ( 1) C 1 - H 10 1.98037 -0.48673 70(v),69(v),29(v) 3. BD ( 1) C 1 - H 11 1.99008 -0.49279 71(v),28(v) 4. BD ( 1) C 1 - H 12 1.98037 -0.48673 70(v),69(v),29(v) 5. BD ( 1) C 2 - C 3 1.98721 -0.72025 65(g),72(g),71(g),73(g) 17(v),47(v) 6. BD ( 2) C 2 - C 3 1.96582 -0.24959 66(v),68(v),74(v),75(v) 7. BD ( 1) C 2 - H 9 1.97749 -0.49252 72(v),67(v),37(v),69(g) 17(v) 8. BD ( 1) C 3 - C 4 1.98853 -0.60804 69(g),71(v),27(v),28(v) 74(g),75(g),76(g) 9. BD ( 1) C 3 - H 8 1.97749 -0.49252 65(v),76(v),27(v),69(g) 47(v) 10. BD ( 1) C 4 - H 5 1.98037 -0.48673 70(v),69(v),39(v) 11. BD ( 1) C 4 - H 6 1.98037 -0.48673 70(v),69(v),39(v) 12. BD ( 1) C 4 - H 7 1.99008 -0.49279 73(v),38(v) 13. CR ( 1) C 1 1.99941 -10.04647 28(v),69(v) 14. CR ( 1) C 2 1.99905 -10.03493 38(v),19(v),72(v),69(g) 73(v) 15. CR ( 1) C 3 1.99905 -10.03493 28(v),49(v),65(v),69(g) 71(v) 16. CR ( 1) C 4 1.99941 -10.04647 38(v),69(v) 17. RY*( 1) C 1 0.00233 0.80050 18. RY*( 2) C 1 0.00058 1.70985 19. RY*( 3) C 1 0.00053 0.64902 20. RY*( 4) C 1 0.00003 2.42908 21. RY*( 5) C 1 0.00001 2.21802 22. RY*( 6) C 1 0.00000 1.09534 23. RY*( 7) C 1 0.00000 1.78966 24. RY*( 8) C 1 0.00000 1.22228 25. RY*( 9) C 1 0.00000 1.88287 26. RY*( 10) C 1 0.00000 3.83475 27. RY*( 1) C 2 0.00445 1.16016 28. RY*( 2) C 2 0.00228 0.71353 29. RY*( 3) C 2 0.00174 0.90425 30. RY*( 4) C 2 0.00026 1.62505 31. RY*( 5) C 2 0.00012 1.76139 32. RY*( 6) C 2 0.00003 1.72144 33. RY*( 7) C 2 0.00003 3.67265 34. RY*( 8) C 2 0.00001 2.42303 35. RY*( 9) C 2 0.00001 2.45535 36. RY*( 10) C 2 0.00000 1.78123 37. RY*( 1) C 3 0.00445 1.16016 38. RY*( 2) C 3 0.00228 0.71353 39. RY*( 3) C 3 0.00174 0.90425 40. RY*( 4) C 3 0.00026 1.62505 41. RY*( 5) C 3 0.00012 1.76139 42. RY*( 6) C 3 0.00003 1.72144 43. RY*( 7) C 3 0.00003 3.67265 44. RY*( 8) C 3 0.00001 2.42303 45. RY*( 9) C 3 0.00001 2.45535 46. RY*( 10) C 3 0.00000 1.78123 47. RY*( 1) C 4 0.00233 0.80050 48. RY*( 2) C 4 0.00058 1.70985 49. RY*( 3) C 4 0.00053 0.64902 50. RY*( 4) C 4 0.00003 2.42908 51. RY*( 5) C 4 0.00001 2.21802 52. RY*( 6) C 4 0.00000 1.09534 53. RY*( 7) C 4 0.00000 1.78966 54. RY*( 8) C 4 0.00000 1.22228 55. RY*( 9) C 4 0.00000 1.88287 56. RY*( 10) C 4 0.00000 3.83475 57. RY*( 1) H 5 0.00103 0.65203 58. RY*( 1) H 6 0.00103 0.65203 59. RY*( 1) H 7 0.00083 0.70544 60. RY*( 1) H 8 0.00122 0.61128 61. RY*( 1) H 9 0.00122 0.61128 62. RY*( 1) H 10 0.00103 0.65203 63. RY*( 1) H 11 0.00083 0.70544 64. RY*( 1) H 12 0.00103 0.65203 65. BD*( 1) C 1 - C 2 0.01382 0.44323 66. BD*( 1) C 1 - H 10 0.00951 0.45069 67. BD*( 1) C 1 - H 11 0.00780 0.46456 68. BD*( 1) C 1 - H 12 0.00951 0.45069 69. BD*( 1) C 2 - C 3 0.01441 0.69794 70. BD*( 2) C 2 - C 3 0.05927 0.07319 71. BD*( 1) C 2 - H 9 0.01416 0.48367 72. BD*( 1) C 3 - C 4 0.01382 0.44323 73. BD*( 1) C 3 - H 8 0.01416 0.48367 74. BD*( 1) C 4 - H 5 0.00951 0.45069 75. BD*( 1) C 4 - H 6 0.00951 0.45069 76. BD*( 1) C 4 - H 7 0.00780 0.46456 ------------------------------- Total Lewis 31.78363 ( 99.3238%) Valence non-Lewis 0.18328 ( 0.5728%) Rydberg non-Lewis 0.03308 ( 0.1034%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C4H8\BESSELMAN\03-Jul-2021\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C4H 8 cis 2-butene C2v\\0,1\C\C,1,1.503325162\C,2,1.338352,1,127.9581569\C ,3,1.503325162,2,127.9581569,1,0.,0\H,4,1.098709782,3,110.8310192,2,12 0.9865816,0\H,4,1.098709782,3,110.8310192,2,-120.9865816,0\H,4,1.09351 1009,3,112.953961,2,0.,0\H,3,1.090785672,4,114.7561685,5,-59.01341837, 0\H,2,1.090785672,1,114.7561685,3,180.,0\H,1,1.098709782,2,110.8310192 ,3,-120.9865816,0\H,1,1.093511009,2,112.953961,3,0.,0\H,1,1.098709782, 2,110.8310192,3,120.9865816,0\\Version=ES64L-G16RevC.01\State=1-A1\HF= -157.2247741\RMSD=5.033e-09\Dipole=0.043208,0.,-0.055387\Quadrupole=0. 6511627,-1.1319095,0.4807468,0.,0.3396364,0.\PG=C02V [SGV(C4H4),X(H4)] \\@ The archive entry for this job was punched. WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 28.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:23:00 2021.