Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/611210/Gau-11968.inp" -scrdir="/scratch/webmo-5066/611210/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11969. 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). 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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 22-Apr-2019 ****************************************** ----------------------------------------------------------------- #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; ---- C4H6 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 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 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 4 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 1.56634 B2 1.5179 B3 1.5179 B4 1.10183 B5 1.10183 B6 1.11529 B7 1.11529 B8 1.11529 B9 1.11529 A1 85.71147 A2 85.71147 A3 131.86951 A4 131.86951 A5 114.44206 A6 114.44206 A7 114.44206 A8 114.44206 D1 0. D2 180. D3 180. D4 112.75022 D5 -112.75022 D6 112.75022 D7 -112.75022 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 1.566336 3 6 0 1.513652 0.000000 1.452829 4 6 0 1.513652 0.000000 0.113507 5 1 0 2.308352 0.000000 -0.649700 6 1 0 2.308352 0.000000 2.216037 7 1 0 -0.392646 0.936345 2.027814 8 1 0 -0.392646 -0.936345 2.027814 9 1 0 -0.392646 -0.936345 -0.461477 10 1 0 -0.392646 0.936345 -0.461477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566336 0.000000 3 C 2.098060 1.517902 0.000000 4 C 1.517902 2.098060 1.339321 0.000000 5 H 2.398041 3.199892 2.247705 1.101832 0.000000 6 H 3.199892 2.398041 1.101832 2.247705 2.865737 7 H 2.267805 1.115291 2.200301 2.859245 3.916786 8 H 2.267805 1.115291 2.200301 2.859245 3.916786 9 H 1.115291 2.267805 2.859245 2.200301 2.864884 10 H 1.115291 2.267805 2.859245 2.200301 2.864884 6 7 8 9 10 6 H 0.000000 7 H 2.864884 0.000000 8 H 2.864884 1.872690 0.000000 9 H 3.916786 3.115050 2.489291 0.000000 10 H 3.916786 2.489291 3.115050 1.872690 0.000000 Stoichiometry C4H6(3) 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 0.783168 -0.706998 2 6 0 -0.000000 -0.783168 -0.706998 3 6 0 0.000000 -0.669661 0.806654 4 6 0 0.000000 0.669661 0.806654 5 1 0 0.000000 1.432869 1.601354 6 1 0 -0.000000 -1.432869 1.601354 7 1 0 -0.936345 -1.244645 -1.099645 8 1 0 0.936345 -1.244645 -1.099645 9 1 0 0.936345 1.244645 -1.099645 10 1 0 -0.936345 1.244645 -1.099645 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8265615 12.2769781 6.8761927 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 16 alpha electrons 14 beta electrons nuclear repulsion energy 112.8636408674 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= 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: Alpha Orbitals: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (B2) (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) Beta Orbitals: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) Virtual (B1) (A2) (A1) (A1) (B2) (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 3-B2. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 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(UB3LYP) = -155.808888263 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0074 = 0.0000 = 0.0000 = 1.0000 = 2.0074 S= 1.0025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0074, after 2.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) Virtual (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 3-B2. Alpha occ. eigenvalues -- -10.19030 -10.19014 -10.17566 -10.17488 -0.86959 Alpha occ. eigenvalues -- -0.66262 -0.64197 -0.50877 -0.49129 -0.47241 Alpha occ. eigenvalues -- -0.37964 -0.37273 -0.32793 -0.30821 -0.29812 Alpha occ. eigenvalues -- -0.08167 Alpha virt. eigenvalues -- 0.10439 0.13341 0.13411 0.14332 0.15975 Alpha virt. eigenvalues -- 0.17552 0.20506 0.21956 0.30662 0.40989 Alpha virt. eigenvalues -- 0.48653 0.53070 0.53119 0.54355 0.61606 Alpha virt. eigenvalues -- 0.62016 0.62395 0.63447 0.65661 0.78225 Alpha virt. eigenvalues -- 0.78512 0.83714 0.85696 0.86122 0.89023 Alpha virt. eigenvalues -- 0.91320 0.91464 1.01939 1.04861 1.14001 Alpha virt. eigenvalues -- 1.29362 1.32977 1.43718 1.53450 1.63729 Alpha virt. eigenvalues -- 1.71678 1.87355 1.90761 1.97806 2.02128 Alpha virt. eigenvalues -- 2.15338 2.15463 2.16856 2.18645 2.23293 Alpha virt. eigenvalues -- 2.32769 2.40943 2.47693 2.53035 2.61228 Alpha virt. eigenvalues -- 2.85500 2.91743 4.05742 4.26219 4.26647 Alpha virt. eigenvalues -- 4.60193 Beta occ. eigenvalues -- -10.19118 -10.19102 -10.16140 -10.16062 -0.84428 Beta occ. eigenvalues -- -0.63889 -0.62791 -0.48546 -0.48030 -0.45373 Beta occ. eigenvalues -- -0.36714 -0.36198 -0.32422 -0.29959 Beta virt. eigenvalues -- -0.13076 0.09000 0.10669 0.13958 0.14724 Beta virt. eigenvalues -- 0.15052 0.17444 0.18141 0.20720 0.22488 Beta virt. eigenvalues -- 0.31578 0.42391 0.49208 0.53412 0.55579 Beta virt. eigenvalues -- 0.58738 0.63618 0.63827 0.65189 0.66440 Beta virt. eigenvalues -- 0.69900 0.79173 0.80783 0.84045 0.86124 Beta virt. eigenvalues -- 0.87403 0.89675 0.92083 0.92937 1.03676 Beta virt. eigenvalues -- 1.07328 1.14558 1.30626 1.36204 1.50668 Beta virt. eigenvalues -- 1.54167 1.65247 1.72907 1.89183 1.92865 Beta virt. eigenvalues -- 2.00553 2.03076 2.17665 2.17759 2.19035 Beta virt. eigenvalues -- 2.20413 2.27883 2.38804 2.42986 2.50523 Beta virt. eigenvalues -- 2.54323 2.64712 2.86942 2.92839 4.07788 Beta virt. eigenvalues -- 4.27937 4.28986 4.61584 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.19030 -10.19014 -10.17566 -10.17488 -0.86959 1 1 C 1S 0.70207 0.70232 -0.00561 0.00539 -0.09749 2 2S 0.03501 0.03570 -0.00044 0.00068 0.18395 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00009 -0.00018 0.00006 -0.00006 -0.06210 5 2PZ 0.00012 0.00006 -0.00010 0.00005 0.06639 6 3S -0.00939 -0.02046 0.00238 -0.00732 0.12632 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00036 0.00376 -0.00030 0.00185 -0.01038 9 3PZ -0.00116 -0.00241 0.00142 -0.00266 0.00875 10 4XX -0.00629 -0.00605 0.00001 0.00006 -0.00406 11 4YY -0.00671 -0.00597 -0.00006 0.00011 0.00295 12 4ZZ -0.00653 -0.00617 -0.00017 0.00027 0.00308 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 -0.00003 -0.00006 -0.00001 -0.00006 -0.00892 16 2 C 1S 0.70207 -0.70232 -0.00561 -0.00539 -0.09749 17 2S 0.03501 -0.03570 -0.00044 -0.00068 0.18395 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00009 -0.00018 -0.00006 -0.00006 0.06210 20 2PZ 0.00012 -0.00006 -0.00010 -0.00005 0.06639 21 3S -0.00939 0.02046 0.00238 0.00732 0.12632 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00036 0.00376 0.00030 0.00185 0.01038 24 3PZ -0.00116 0.00241 0.00142 0.00266 0.00875 25 4XX -0.00629 0.00605 0.00001 -0.00006 -0.00406 26 4YY -0.00671 0.00597 -0.00006 -0.00011 0.00295 27 4ZZ -0.00653 0.00617 -0.00017 -0.00027 0.00308 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 0.00003 -0.00006 0.00001 -0.00006 0.00892 31 3 C 1S 0.00544 -0.00513 0.70158 0.70197 -0.12232 32 2S 0.00011 0.00004 0.03629 0.03716 0.23388 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00004 -0.00002 0.00028 0.00083 0.09826 35 2PZ 0.00005 -0.00015 -0.00022 -0.00033 -0.06756 36 3S 0.00290 -0.00833 -0.00648 -0.01953 0.14743 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00026 -0.00173 -0.00037 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-0.00654 -0.04236 0.00670 -0.04744 -0.03114 69 9 H 1S -0.06311 -0.16188 0.14442 -0.37359 0.07752 70 2S -0.00654 0.04236 -0.00670 0.04744 -0.03114 71 10 H 1S -0.06311 0.16188 0.14442 0.37359 0.07752 72 2S -0.00654 -0.04236 -0.00670 -0.04744 -0.03114 66 67 68 69 70 (B2)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 2.61228 2.85500 2.91743 4.05742 4.26219 1 1 C 1S 0.02461 -0.02785 0.00184 -0.22305 -0.27077 2 2S -0.15035 -0.05767 0.00696 1.27249 1.56356 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.17147 -0.02877 -0.13022 -0.01297 0.00285 5 2PZ 0.11590 0.15743 -0.16481 0.02832 -0.09531 6 3S 0.92025 1.39868 -0.00854 0.69123 1.30238 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.11760 -0.27415 -0.47763 0.04670 0.02410 9 3PZ 0.59854 0.69779 -0.42363 -0.03748 0.20041 10 4XX 0.22361 -0.00672 0.02561 -0.91368 -1.03923 11 4YY -0.56095 -0.21753 0.50600 -0.75276 -0.91580 12 4ZZ 0.47457 0.20838 -0.56484 -0.74207 -1.19323 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 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0.20012 55 4XX 0.66973 0.25486 0.18332 -1.00748 0.80982 56 4YY -0.71598 0.28410 -0.89088 -0.97129 0.76023 57 4ZZ 0.04911 -0.39246 0.64301 -0.93231 0.99463 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 0.13310 -0.78052 -0.39830 -0.04462 -0.01782 61 5 H 1S 0.03350 0.35854 0.19749 0.13797 -0.08592 62 2S -0.48202 -0.42213 -0.14109 -0.17217 0.16477 63 6 H 1S -0.03350 -0.35854 -0.19749 0.13797 -0.08592 64 2S 0.48202 0.42213 0.14109 -0.17217 0.16477 65 7 H 1S 0.06571 0.10495 0.01773 0.10491 0.06196 66 2S -0.00882 -0.08647 -0.02619 -0.25202 -0.23507 67 8 H 1S 0.06571 0.10495 0.01773 0.10491 0.06196 68 2S -0.00882 -0.08647 -0.02619 -0.25202 -0.23507 69 9 H 1S -0.06571 -0.10495 -0.01773 0.10491 0.06196 70 2S 0.00882 0.08647 0.02619 -0.25202 -0.23507 71 10 H 1S -0.06571 -0.10495 -0.01773 0.10491 0.06196 72 2S 0.00882 0.08647 0.02619 -0.25202 -0.23507 71 72 (B2)--V (B2)--V Eigenvalues -- 4.26647 4.60193 1 1 C 1S 0.20095 -0.31785 2 2S -1.18532 1.45343 3 2PX 0.00000 0.00000 4 2PY -0.03365 0.08763 5 2PZ -0.03261 -0.07381 6 3S -0.63598 3.80946 7 3PX 0.00000 0.00000 8 3PY -0.04219 -0.69820 9 3PZ 0.19330 0.58962 10 4XX 0.77832 -1.07524 11 4YY 0.90446 -1.26998 12 4ZZ 0.62843 -1.25387 13 4XY 0.00000 0.00000 14 4XZ 0.00000 0.00000 15 4YZ 0.03384 0.02989 16 2 C 1S -0.20095 0.31785 17 2S 1.18532 -1.45343 18 2PX 0.00000 0.00000 19 2PY -0.03365 0.08763 20 2PZ 0.03261 0.07381 21 3S 0.63598 -3.80946 22 3PX 0.00000 0.00000 23 3PY -0.04219 -0.69820 24 3PZ -0.19330 -0.58962 25 4XX -0.77832 1.07524 26 4YY -0.90446 1.26998 27 4ZZ -0.62843 1.25387 28 4XY 0.00000 0.00000 29 4XZ 0.00000 0.00000 30 4YZ 0.03384 0.02989 31 3 C 1S -0.28838 -0.21434 32 2S 1.56557 1.05526 33 2PX 0.00000 0.00000 34 2PY -0.28222 -0.16898 35 2PZ 0.02106 0.12338 36 3S 2.03032 3.26642 37 3PX 0.00000 0.00000 38 3PY 0.64342 0.82791 39 3PZ -0.30083 -0.99131 40 4XX -1.05265 -0.75696 41 4YY -1.38697 -0.95844 42 4ZZ -0.99306 -0.93760 43 4XY 0.00000 0.00000 44 4XZ 0.00000 0.00000 45 4YZ 0.02177 0.07389 46 4 C 1S 0.28838 0.21434 47 2S -1.56557 -1.05526 48 2PX 0.00000 0.00000 49 2PY -0.28222 -0.16898 50 2PZ -0.02106 -0.12338 51 3S -2.03032 -3.26642 52 3PX 0.00000 0.00000 53 3PY 0.64342 0.82791 54 3PZ 0.30083 0.99131 55 4XX 1.05265 0.75696 56 4YY 1.38697 0.95844 57 4ZZ 0.99306 0.93760 58 4XY 0.00000 0.00000 59 4XZ 0.00000 0.00000 60 4YZ 0.02177 0.07389 61 5 H 1S -0.14287 -0.12353 62 2S 0.08971 -0.03800 63 6 H 1S 0.14287 0.12353 64 2S -0.08971 0.03800 65 7 H 1S 0.06241 0.05456 66 2S -0.25595 0.28270 67 8 H 1S 0.06241 0.05456 68 2S -0.25595 0.28270 69 9 H 1S -0.06241 -0.05456 70 2S 0.25595 -0.28270 71 10 H 1S -0.06241 -0.05456 72 2S 0.25595 -0.28270 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.19118 -10.19102 -10.16140 -10.16062 -0.84428 1 1 C 1S 0.70207 0.70232 -0.00287 0.00278 -0.10984 2 2S 0.03511 0.03581 -0.00022 0.00049 0.20747 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00008 -0.00017 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9 H 1S 0.00000 0.00000 0.00000 0.00004 0.00001 70 2S 0.00022 -0.00029 -0.00000 0.00015 0.00005 71 10 H 1S 0.00000 0.00000 0.00000 0.00004 0.00001 72 2S 0.00022 -0.00029 -0.00000 0.00015 0.00005 61 62 63 64 65 61 5 H 1S 0.20979 62 2S 0.11437 0.16864 63 6 H 1S -0.00000 -0.00026 0.20979 64 2S -0.00026 -0.00280 0.11437 0.16864 65 7 H 1S -0.00000 -0.00002 -0.00000 0.00006 0.21189 66 2S -0.00001 -0.00051 0.00000 0.00073 0.11047 67 8 H 1S -0.00000 -0.00002 -0.00000 0.00006 -0.00034 68 2S -0.00001 -0.00051 0.00000 0.00073 -0.00578 69 9 H 1S -0.00000 0.00006 -0.00000 -0.00002 0.00000 70 2S 0.00000 0.00073 -0.00001 -0.00051 0.00025 71 10 H 1S -0.00000 0.00006 -0.00000 -0.00002 -0.00001 72 2S 0.00000 0.00073 -0.00001 -0.00051 -0.00112 66 67 68 69 70 66 2S 0.15254 67 8 H 1S -0.00578 0.21189 68 2S -0.01902 0.11047 0.15254 69 9 H 1S 0.00025 -0.00001 -0.00112 0.21189 70 2S 0.00288 -0.00112 -0.00621 0.11047 0.15254 71 10 H 1S -0.00112 0.00000 0.00025 -0.00034 -0.00578 72 2S -0.00621 0.00025 0.00288 -0.00578 -0.01902 71 72 71 10 H 1S 0.21189 72 2S 0.11047 0.15254 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99211 0.99604 0.99606 -0.00002 2 2S 0.68162 0.33867 0.34295 -0.00428 3 2PX 0.70651 0.35168 0.35483 -0.00315 4 2PY 0.67839 0.33796 0.34043 -0.00247 5 2PZ 0.69557 0.33676 0.35881 -0.02205 6 3S 0.61812 0.30072 0.31740 -0.01667 7 3PX 0.34654 0.16619 0.18035 -0.01416 8 3PY 0.27096 0.13475 0.13622 -0.00147 9 3PZ 0.29581 0.13633 0.15948 -0.02315 10 4XX 0.01048 0.00540 0.00508 0.00032 11 4YY -0.00115 -0.00045 -0.00070 0.00025 12 4ZZ -0.00325 -0.00210 -0.00114 -0.00096 13 4XY 0.00765 0.00403 0.00362 0.00041 14 4XZ 0.00805 0.00717 0.00088 0.00629 15 4YZ 0.00680 0.00327 0.00353 -0.00026 16 2 C 1S 1.99211 0.99604 0.99606 -0.00002 17 2S 0.68162 0.33867 0.34295 -0.00428 18 2PX 0.70651 0.35168 0.35483 -0.00315 19 2PY 0.67839 0.33796 0.34043 -0.00247 20 2PZ 0.69557 0.33676 0.35881 -0.02205 21 3S 0.61812 0.30072 0.31740 -0.01667 22 3PX 0.34654 0.16619 0.18035 -0.01416 23 3PY 0.27096 0.13475 0.13622 -0.00147 24 3PZ 0.29581 0.13633 0.15948 -0.02315 25 4XX 0.01048 0.00540 0.00508 0.00032 26 4YY -0.00115 -0.00045 -0.00070 0.00025 27 4ZZ -0.00325 -0.00210 -0.00114 -0.00096 28 4XY 0.00765 0.00403 0.00362 0.00041 29 4XZ 0.00805 0.00717 0.00088 0.00629 30 4YZ 0.00680 0.00327 0.00353 -0.00026 31 3 C 1S 1.99182 0.99582 0.99601 -0.00019 32 2S 0.70403 0.36176 0.34227 0.01949 33 2PX 0.59536 0.57585 0.01952 0.55633 34 2PY 0.75630 0.38024 0.37606 0.00418 35 2PZ 0.70307 0.36071 0.34237 0.01834 36 3S 0.55516 0.31405 0.24111 0.07294 37 3PX 0.41143 0.39428 0.01715 0.37713 38 3PY 0.17305 0.08006 0.09299 -0.01293 39 3PZ 0.19641 0.10544 0.09098 0.01446 40 4XX -0.02287 -0.00515 -0.01772 0.01256 41 4YY 0.00931 0.00009 0.00923 -0.00914 42 4ZZ 0.00848 0.00022 0.00826 -0.00805 43 4XY 0.00679 0.00656 0.00023 0.00633 44 4XZ 0.00239 0.00125 0.00114 0.00010 45 4YZ 0.01508 0.00755 0.00753 0.00003 46 4 C 1S 1.99182 0.99582 0.99601 -0.00019 47 2S 0.70403 0.36176 0.34227 0.01949 48 2PX 0.59536 0.57585 0.01952 0.55633 49 2PY 0.75630 0.38024 0.37606 0.00418 50 2PZ 0.70307 0.36071 0.34237 0.01834 51 3S 0.55516 0.31405 0.24111 0.07294 52 3PX 0.41143 0.39428 0.01715 0.37713 53 3PY 0.17305 0.08006 0.09299 -0.01293 54 3PZ 0.19641 0.10544 0.09098 0.01446 55 4XX -0.02287 -0.00515 -0.01772 0.01256 56 4YY 0.00931 0.00009 0.00923 -0.00914 57 4ZZ 0.00848 0.00022 0.00826 -0.00805 58 4XY 0.00679 0.00656 0.00023 0.00633 59 4XZ 0.00239 0.00125 0.00114 0.00010 60 4YZ 0.01508 0.00755 0.00753 0.00003 61 5 H 1S 0.51941 0.24908 0.27033 -0.02124 62 2S 0.36248 0.16545 0.19703 -0.03158 63 6 H 1S 0.51941 0.24908 0.27033 -0.02124 64 2S 0.36248 0.16545 0.19703 -0.03158 65 7 H 1S 0.52000 0.27213 0.24786 0.02427 66 2S 0.32903 0.17303 0.15600 0.01702 67 8 H 1S 0.52000 0.27213 0.24786 0.02427 68 2S 0.32903 0.17303 0.15600 0.01702 69 9 H 1S 0.52000 0.27213 0.24786 0.02427 70 2S 0.32903 0.17303 0.15600 0.01702 71 10 H 1S 0.52000 0.27213 0.24786 0.02427 72 2S 0.32903 0.17303 0.15600 0.01702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.159511 0.277331 -0.108249 0.358263 -0.047013 0.016947 2 C 0.277331 5.159511 0.358263 -0.108249 0.016947 -0.047013 3 C -0.108249 0.358263 5.382486 0.224324 -0.054628 0.362227 4 C 0.358263 -0.108249 0.224324 5.382486 0.362227 -0.054628 5 H -0.047013 0.016947 -0.054628 0.362227 0.607166 -0.003325 6 H 0.016947 -0.047013 0.362227 -0.054628 -0.003325 0.607166 7 H -0.021948 0.350663 -0.034348 0.005051 -0.000535 0.000792 8 H -0.021948 0.350663 -0.034348 0.005051 -0.000535 0.000792 9 H 0.350663 -0.021948 0.005051 -0.034348 0.000792 -0.000535 10 H 0.350663 -0.021948 0.005051 -0.034348 0.000792 -0.000535 7 8 9 10 1 C -0.021948 -0.021948 0.350663 0.350663 2 C 0.350663 0.350663 -0.021948 -0.021948 3 C -0.034348 -0.034348 0.005051 0.005051 4 C 0.005051 0.005051 -0.034348 -0.034348 5 H -0.000535 -0.000535 0.000792 0.000792 6 H 0.000792 0.000792 -0.000535 -0.000535 7 H 0.585355 -0.030915 0.003374 -0.008460 8 H -0.030915 0.585355 -0.008460 0.003374 9 H 0.003374 -0.008460 0.585355 -0.030915 10 H -0.008460 0.003374 -0.030915 0.585355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.091262 0.026184 -0.027101 -0.009375 0.001683 -0.000639 2 C 0.026184 -0.091262 -0.009375 -0.027101 -0.000639 0.001683 3 C -0.027101 -0.009375 1.392852 -0.261877 0.000666 0.001543 4 C -0.009375 -0.027101 -0.261877 1.392852 0.001543 0.000666 5 H 0.001683 -0.000639 0.000666 0.001543 -0.056398 0.000225 6 H -0.000639 0.001683 0.001543 0.000666 0.000225 -0.056398 7 H -0.000268 0.009848 -0.027280 0.004717 0.000015 0.000032 8 H -0.000268 0.009848 -0.027280 0.004717 0.000015 0.000032 9 H 0.009848 -0.000268 0.004717 -0.027280 0.000032 0.000015 10 H 0.009848 -0.000268 0.004717 -0.027280 0.000032 0.000015 7 8 9 10 1 C -0.000268 -0.000268 0.009848 0.009848 2 C 0.009848 0.009848 -0.000268 -0.000268 3 C -0.027280 -0.027280 0.004717 0.004717 4 C 0.004717 0.004717 -0.027280 -0.027280 5 H 0.000015 0.000015 0.000032 0.000032 6 H 0.000032 0.000032 0.000015 0.000015 7 H 0.069441 -0.014470 0.000495 -0.001232 8 H -0.014470 0.069441 -0.001232 0.000495 9 H 0.000495 -0.001232 0.069441 -0.014470 10 H -0.001232 0.000495 -0.014470 0.069441 Mulliken charges and spin densities: 1 2 1 C -0.314222 -0.081349 2 C -0.314222 -0.081349 3 C -0.105829 1.051580 4 C -0.105829 1.051580 5 H 0.118111 -0.052826 6 H 0.118111 -0.052826 7 H 0.150969 0.041297 8 H 0.150969 0.041297 9 H 0.150969 0.041297 10 H 0.150969 0.041297 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.012283 0.001245 2 C -0.012283 0.001245 3 C 0.012283 0.998755 4 C 0.012283 0.998755 Electronic spatial extent (au): = 235.5013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2950 Tot= 0.2950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0416 YY= -25.1950 ZZ= -24.8076 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0268 YY= -0.1803 ZZ= 0.2071 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3465 XYY= 0.0000 XXY= -0.0000 XXZ= -2.7698 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4709 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.4215 YYYY= -140.3146 ZZZZ= -142.7011 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -29.6949 XXZZ= -30.7019 YYZZ= -44.0838 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.128636408674D+02 E-N=-5.863543031127D+02 KE= 1.546697038611D+02 Symmetry A1 KE= 7.664418690334D+01 Symmetry A2 KE= 3.475579701368D+00 Symmetry B1 KE= 2.929383167110D+00 Symmetry B2 KE= 7.162055408923D+01 Symmetry A1 SP= 2.170591722854D-14 Symmetry A2 SP= 1.000000000000D+00 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP=-1.875279276211D-14 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.190305 15.882938 2 (B2)--O -10.190142 15.889566 3 (A1)--O -10.175664 15.859489 4 (B2)--O -10.174878 15.874027 5 (A1)--O -0.869588 1.457135 6 (A1)--O -0.662619 1.488390 7 (B2)--O -0.641970 1.396345 8 (B2)--O -0.508766 1.301493 9 (A1)--O -0.491288 1.019208 10 (B1)--O -0.472408 0.880019 11 (A1)--O -0.379640 1.301693 12 (A2)--O -0.372726 1.025683 13 (A1)--O -0.327927 1.323276 14 (B2)--O -0.308207 1.371383 15 (B1)--O -0.298118 1.169100 16 (A2)--O -0.081666 1.419327 17 (A1)--V 0.104393 0.943930 18 (B1)--V 0.133411 0.886044 19 (A1)--V 0.134107 1.217877 20 (B2)--V 0.143315 1.316111 21 (B2)--V 0.159749 1.182122 22 (A1)--V 0.175517 1.223473 23 (B2)--V 0.205061 1.232827 24 (A2)--V 0.219561 1.004087 25 (B2)--V 0.306619 1.528416 26 (B2)--V 0.409887 1.425065 27 (A1)--V 0.486525 1.580095 28 (B1)--V 0.530696 1.962436 29 (A1)--V 0.531192 1.810104 30 (A1)--V 0.543553 1.686564 31 (B1)--V 0.616064 1.670532 32 (A2)--V 0.620163 2.188798 33 (B2)--V 0.623953 2.421006 34 (B2)--V 0.634465 2.693237 35 (A1)--V 0.656606 2.236609 36 (B2)--V 0.782250 2.573572 37 (A1)--V 0.785116 2.073519 38 (A2)--V 0.837136 2.757266 39 (B1)--V 0.856961 2.609553 40 (B2)--V 0.861221 2.801520 41 (A1)--V 0.890229 2.464997 42 (B2)--V 0.913205 2.711843 43 (A1)--V 0.914642 2.256982 44 (A2)--V 1.019394 2.030110 45 (B2)--V 1.048605 2.512068 46 (A1)--V 1.140011 2.013925 47 (B2)--V 1.293621 2.345340 48 (B1)--V 1.329767 2.453745 49 (B1)--V 1.437183 2.663694 50 (A1)--V 1.534499 2.808272 51 (B2)--V 1.637286 2.660543 52 (A1)--V 1.716779 3.086930 53 (A2)--V 1.873550 3.029491 54 (B1)--V 1.907606 3.125522 55 (A1)--V 1.978058 3.349645 56 (A1)--V 2.021278 3.445238 57 (B2)--V 2.153384 3.632244 58 (B1)--V 2.154635 3.456755 59 (A2)--V 2.168555 3.405372 60 (B2)--V 2.186447 3.471471 61 (A1)--V 2.232932 3.633023 62 (A2)--V 2.327694 3.581892 63 (B2)--V 2.409426 3.981241 64 (A2)--V 2.476933 3.857565 65 (A1)--V 2.530352 4.176115 66 (B2)--V 2.612280 4.401846 67 (B2)--V 2.855005 4.375911 68 (B2)--V 2.917430 4.676148 69 (A1)--V 4.057424 10.141747 70 (A1)--V 4.262194 10.177848 71 (B2)--V 4.266474 10.164182 72 (B2)--V 4.601935 10.629028 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -10.191185 15.881953 2 (B2)--O -10.191022 15.888567 3 (A1)--O -10.161399 15.882769 4 (B2)--O -10.160624 15.897261 5 (A1)--O -0.844280 1.426082 6 (A1)--O -0.638894 1.491768 7 (B2)--O -0.627915 1.381662 8 (B2)--O -0.485456 1.243789 9 (A1)--O -0.480295 1.002065 10 (B1)--O -0.453731 0.880265 11 (A1)--O -0.367143 1.291865 12 (A2)--O -0.361977 1.030570 13 (A1)--O -0.324224 1.335555 14 (B2)--O -0.299595 1.376461 15 (B1)--V -0.130762 1.017281 16 (A2)--V 0.090004 1.197180 17 (A1)--V 0.106692 0.929681 18 (B1)--V 0.139579 0.884896 19 (B2)--V 0.147241 1.316870 20 (A1)--V 0.150517 1.176379 21 (B2)--V 0.174436 1.149300 22 (A1)--V 0.181408 1.260563 23 (B2)--V 0.207200 1.232828 24 (A2)--V 0.224878 1.004640 25 (B2)--V 0.315779 1.499015 26 (B2)--V 0.423907 1.385596 27 (A1)--V 0.492079 1.587089 28 (A1)--V 0.534118 1.738546 29 (A1)--V 0.555793 1.804995 30 (B1)--V 0.587377 1.957825 31 (B1)--V 0.636179 1.829285 32 (B2)--V 0.638270 2.648774 33 (B2)--V 0.651887 2.564992 34 (A1)--V 0.664403 2.223795 35 (A2)--V 0.699001 2.411209 36 (B2)--V 0.791730 2.610946 37 (A1)--V 0.807826 2.108595 38 (A2)--V 0.840450 2.743002 39 (B1)--V 0.861243 2.596701 40 (B2)--V 0.874032 2.833354 41 (A1)--V 0.896746 2.478574 42 (B2)--V 0.920825 2.718127 43 (A1)--V 0.929372 2.222033 44 (A2)--V 1.036756 2.029816 45 (B2)--V 1.073278 2.532838 46 (A1)--V 1.145577 2.010045 47 (B2)--V 1.306256 2.325051 48 (B1)--V 1.362037 2.451168 49 (B1)--V 1.506680 2.675649 50 (A1)--V 1.541672 2.795780 51 (B2)--V 1.652466 2.642811 52 (A1)--V 1.729070 3.095934 53 (A2)--V 1.891830 3.035762 54 (B1)--V 1.928647 3.141203 55 (A1)--V 2.005530 3.415968 56 (A1)--V 2.030760 3.389937 57 (B1)--V 2.176655 3.443126 58 (B2)--V 2.177595 3.648837 59 (B2)--V 2.190353 3.505019 60 (A2)--V 2.204125 3.414341 61 (A1)--V 2.278833 3.631703 62 (A2)--V 2.388043 3.600494 63 (B2)--V 2.429860 3.973537 64 (A2)--V 2.505234 3.832576 65 (A1)--V 2.543233 4.156952 66 (B2)--V 2.647122 4.326112 67 (B2)--V 2.869420 4.384751 68 (B2)--V 2.928392 4.686335 69 (A1)--V 4.077877 10.143340 70 (A1)--V 4.279367 10.177056 71 (B2)--V 4.289863 10.175885 72 (B2)--V 4.615842 10.619835 Total kinetic energy from orbitals= 1.546697038611D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02515 -14.13485 -5.04367 -4.71488 2 C(13) -0.02515 -14.13485 -5.04367 -4.71488 3 C(13) 0.10197 57.31823 20.45257 19.11930 4 C(13) 0.10197 57.31823 20.45257 19.11930 5 H(1) -0.01731 -38.68850 -13.80502 -12.90509 6 H(1) -0.01731 -38.68850 -13.80502 -12.90509 7 H(1) 0.02147 47.97459 17.11853 16.00260 8 H(1) 0.02147 47.97459 17.11853 16.00260 9 H(1) 0.02147 47.97459 17.11853 16.00260 10 H(1) 0.02147 47.97459 17.11853 16.00260 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001575 -0.010830 0.009255 2 Atom 0.001575 -0.010830 0.009255 3 Atom 1.159625 -0.551428 -0.608198 4 Atom 1.159625 -0.551428 -0.608198 5 Atom -0.012098 0.012684 -0.000586 6 Atom -0.012098 0.012684 -0.000586 7 Atom -0.009333 -0.005398 0.014731 8 Atom -0.009333 -0.005398 0.014731 9 Atom -0.009333 -0.005398 0.014731 10 Atom -0.009333 -0.005398 0.014731 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000000 -0.029731 2 Atom -0.000000 -0.000000 0.029731 3 Atom -0.000000 0.000000 -0.005407 4 Atom -0.000000 -0.000000 0.005407 5 Atom 0.000000 0.000000 0.084737 6 Atom -0.000000 0.000000 -0.084737 7 Atom 0.006468 0.011250 0.013952 8 Atom -0.006468 -0.011250 0.013952 9 Atom 0.006468 -0.011250 -0.013952 10 Atom -0.006468 0.011250 -0.013952 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0322 -4.317 -1.540 -1.440 0.0000 0.8124 0.5831 1 C(13) Bbb 0.0016 0.211 0.075 0.071 1.0000 -0.0000 0.0000 Bcc 0.0306 4.105 1.465 1.369 -0.0000 -0.5831 0.8124 Baa -0.0322 -4.317 -1.540 -1.440 -0.0000 0.8124 -0.5831 2 C(13) Bbb 0.0016 0.211 0.075 0.071 1.0000 0.0000 0.0000 Bcc 0.0306 4.105 1.465 1.369 -0.0000 0.5831 0.8124 Baa -0.6087 -81.683 -29.146 -27.246 -0.0000 0.0940 0.9956 3 C(13) Bbb -0.5509 -73.928 -26.379 -24.660 -0.0000 0.9956 -0.0940 Bcc 1.1596 155.611 55.526 51.906 1.0000 0.0000 0.0000 Baa -0.6087 -81.683 -29.146 -27.246 0.0000 -0.0940 0.9956 4 C(13) Bbb -0.5509 -73.928 -26.379 -24.660 -0.0000 0.9956 0.0940 Bcc 1.1596 155.611 55.526 51.906 1.0000 0.0000 0.0000 Baa -0.0789 -42.123 -15.030 -14.051 -0.0000 -0.6789 0.7342 5 H(1) Bbb -0.0121 -6.455 -2.303 -2.153 1.0000 -0.0000 -0.0000 Bcc 0.0910 48.578 17.334 16.204 0.0000 0.7342 0.6789 Baa -0.0789 -42.123 -15.030 -14.051 -0.0000 0.6789 0.7342 6 H(1) Bbb -0.0121 -6.455 -2.303 -2.153 1.0000 0.0000 -0.0000 Bcc 0.0910 48.578 17.334 16.204 -0.0000 0.7342 -0.6789 Baa -0.0142 -7.590 -2.708 -2.532 0.8874 -0.4416 -0.1320 7 H(1) Bbb -0.0123 -6.577 -2.347 -2.194 0.3114 0.7857 -0.5346 Bcc 0.0266 14.167 5.055 4.726 0.3398 0.4333 0.8347 Baa -0.0142 -7.590 -2.708 -2.532 0.8874 0.4416 0.1320 8 H(1) Bbb -0.0123 -6.577 -2.347 -2.194 -0.3114 0.7857 -0.5346 Bcc 0.0266 14.167 5.055 4.726 -0.3398 0.4333 0.8347 Baa -0.0142 -7.590 -2.708 -2.532 0.8874 -0.4416 0.1320 9 H(1) Bbb -0.0123 -6.577 -2.347 -2.194 0.3114 0.7857 0.5346 Bcc 0.0266 14.167 5.055 4.726 -0.3398 -0.4333 0.8347 Baa -0.0142 -7.590 -2.708 -2.532 0.8874 0.4416 -0.1320 10 H(1) Bbb -0.0123 -6.577 -2.347 -2.194 -0.3114 0.7857 0.5346 Bcc 0.0266 14.167 5.055 4.726 0.3398 -0.4333 0.8347 --------------------------------------------------------------------------------- ******************************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 -------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 2 C 1 S Val( 2S) 1.08598 3 C 1 S Ryd( 3S) 0.00048 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.24687 6 C 1 px Ryd( 3p) 0.00215 7 C 1 py Val( 2p) 1.06564 8 C 1 py Ryd( 3p) 0.00231 9 C 1 pz Val( 2p) 1.10013 10 C 1 pz Ryd( 3p) 0.00164 11 C 1 dxy Ryd( 3d) 0.00067 12 C 1 dxz Ryd( 3d) 0.00082 13 C 1 dyz Ryd( 3d) 0.00081 14 C 1 dx2y2 Ryd( 3d) 0.00092 15 C 1 dz2 Ryd( 3d) 0.00100 16 C 2 S Cor( 1S) 1.99937 17 C 2 S Val( 2S) 1.08598 18 C 2 S Ryd( 3S) 0.00048 19 C 2 S Ryd( 4S) 0.00001 20 C 2 px Val( 2p) 1.24687 21 C 2 px Ryd( 3p) 0.00215 22 C 2 py Val( 2p) 1.06564 23 C 2 py Ryd( 3p) 0.00231 24 C 2 pz Val( 2p) 1.10013 25 C 2 pz Ryd( 3p) 0.00164 26 C 2 dxy Ryd( 3d) 0.00067 27 C 2 dxz Ryd( 3d) 0.00082 28 C 2 dyz Ryd( 3d) 0.00081 29 C 2 dx2y2 Ryd( 3d) 0.00092 30 C 2 dz2 Ryd( 3d) 0.00100 31 C 3 S Cor( 1S) 1.99910 32 C 3 S Val( 2S) 1.01347 33 C 3 S Ryd( 3S) 0.00087 34 C 3 S Ryd( 4S) 0.00003 35 C 3 px Val( 2p) 0.99869 36 C 3 px Ryd( 3p) 0.01091 37 C 3 py Val( 2p) 1.09072 38 C 3 py Ryd( 3p) 0.00412 39 C 3 pz Val( 2p) 1.03827 40 C 3 pz Ryd( 3p) 0.00374 41 C 3 dxy Ryd( 3d) 0.00076 42 C 3 dxz Ryd( 3d) 0.00021 43 C 3 dyz Ryd( 3d) 0.00140 44 C 3 dx2y2 Ryd( 3d) 0.00079 45 C 3 dz2 Ryd( 3d) 0.00091 46 C 4 S Cor( 1S) 1.99910 47 C 4 S Val( 2S) 1.01347 48 C 4 S Ryd( 3S) 0.00087 49 C 4 S Ryd( 4S) 0.00003 50 C 4 px Val( 2p) 0.99869 51 C 4 px Ryd( 3p) 0.01091 52 C 4 py Val( 2p) 1.09072 53 C 4 py Ryd( 3p) 0.00412 54 C 4 pz Val( 2p) 1.03827 55 C 4 pz Ryd( 3p) 0.00374 56 C 4 dxy Ryd( 3d) 0.00076 57 C 4 dxz Ryd( 3d) 0.00021 58 C 4 dyz Ryd( 3d) 0.00140 59 C 4 dx2y2 Ryd( 3d) 0.00079 60 C 4 dz2 Ryd( 3d) 0.00091 61 H 5 S Val( 1S) 0.80926 62 H 5 S Ryd( 2S) 0.00095 63 H 6 S Val( 1S) 0.80926 64 H 6 S Ryd( 2S) 0.00095 65 H 7 S Val( 1S) 0.75703 66 H 7 S Ryd( 2S) 0.00148 67 H 8 S Val( 1S) 0.75703 68 H 8 S Ryd( 2S) 0.00148 69 H 9 S Val( 1S) 0.75703 70 H 9 S Ryd( 2S) 0.00148 71 H 10 S Val( 1S) 0.75703 72 H 10 S Ryd( 2S) 0.00148 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.50879 1.99937 4.49861 0.01081 6.50879 C 2 -0.50879 1.99937 4.49861 0.01081 6.50879 C 3 -0.16398 1.99910 4.14115 0.02373 6.16398 C 4 -0.16398 1.99910 4.14115 0.02373 6.16398 H 5 0.18979 0.00000 0.80926 0.00095 0.81021 H 6 0.18979 0.00000 0.80926 0.00095 0.81021 H 7 0.24149 0.00000 0.75703 0.00148 0.75851 H 8 0.24149 0.00000 0.75703 0.00148 0.75851 H 9 0.24149 0.00000 0.75703 0.00148 0.75851 H 10 0.24149 0.00000 0.75703 0.00148 0.75851 ======================================================================= * Total * -0.00000 7.99693 21.92619 0.07689 30.00000 Natural Population -------------------------------------------------------- Core 7.99693 ( 99.9616% of 8) Valence 21.92619 ( 99.6645% of 22) Natural Minimal Basis 29.92311 ( 99.7437% of 30) Natural Rydberg Basis 0.07689 ( 0.2563% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.09)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.01)2p( 3.13)3p( 0.02) C 4 [core]2S( 1.01)2p( 3.13)3p( 0.02) H 5 1S( 0.81) H 6 1S( 0.81) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99968 -10.06456 2 C 1 S Val( 2S) 0.53955 -0.25499 3 C 1 S Ryd( 3S) 0.00024 1.35820 4 C 1 S Ryd( 4S) 0.00001 4.24214 5 C 1 px Val( 2p) 0.61994 -0.08132 6 C 1 px Ryd( 3p) 0.00101 0.85802 7 C 1 py Val( 2p) 0.53126 -0.07472 8 C 1 py Ryd( 3p) 0.00119 0.58561 9 C 1 pz Val( 2p) 0.53684 -0.07829 10 C 1 pz Ryd( 3p) 0.00081 0.57016 11 C 1 dxy Ryd( 3d) 0.00035 2.00918 12 C 1 dxz Ryd( 3d) 0.00076 1.95575 13 C 1 dyz Ryd( 3d) 0.00037 1.99938 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.18375 15 C 1 dz2 Ryd( 3d) 0.00045 2.27593 16 C 2 S Cor( 1S) 0.99968 -10.06456 17 C 2 S Val( 2S) 0.53955 -0.25499 18 C 2 S Ryd( 3S) 0.00024 1.35820 19 C 2 S Ryd( 4S) 0.00001 4.24214 20 C 2 px Val( 2p) 0.61994 -0.08132 21 C 2 px Ryd( 3p) 0.00101 0.85802 22 C 2 py Val( 2p) 0.53126 -0.07472 23 C 2 py Ryd( 3p) 0.00119 0.58561 24 C 2 pz Val( 2p) 0.53684 -0.07829 25 C 2 pz Ryd( 3p) 0.00081 0.57016 26 C 2 dxy Ryd( 3d) 0.00035 2.00918 27 C 2 dxz Ryd( 3d) 0.00076 1.95575 28 C 2 dyz Ryd( 3d) 0.00037 1.99938 29 C 2 dx2y2 Ryd( 3d) 0.00046 2.18375 30 C 2 dz2 Ryd( 3d) 0.00045 2.27593 31 C 3 S Cor( 1S) 0.99957 -10.03928 32 C 3 S Val( 2S) 0.52571 -0.22923 33 C 3 S Ryd( 3S) 0.00047 0.99599 34 C 3 S Ryd( 4S) 0.00002 4.20843 35 C 3 px Val( 2p) 0.96380 -0.18648 36 C 3 px Ryd( 3p) 0.01051 0.58581 37 C 3 py Val( 2p) 0.54746 -0.02974 38 C 3 py Ryd( 3p) 0.00205 0.72547 39 C 3 pz Val( 2p) 0.52906 -0.03280 40 C 3 pz Ryd( 3p) 0.00203 0.86888 41 C 3 dxy Ryd( 3d) 0.00073 1.88228 42 C 3 dxz Ryd( 3d) 0.00012 1.86344 43 C 3 dyz Ryd( 3d) 0.00070 2.21805 44 C 3 dx2y2 Ryd( 3d) 0.00016 2.33369 45 C 3 dz2 Ryd( 3d) 0.00039 2.30427 46 C 4 S Cor( 1S) 0.99957 -10.03928 47 C 4 S Val( 2S) 0.52571 -0.22923 48 C 4 S Ryd( 3S) 0.00047 0.99599 49 C 4 S Ryd( 4S) 0.00002 4.20843 50 C 4 px Val( 2p) 0.96380 -0.18648 51 C 4 px Ryd( 3p) 0.01051 0.58581 52 C 4 py Val( 2p) 0.54746 -0.02974 53 C 4 py Ryd( 3p) 0.00205 0.72547 54 C 4 pz Val( 2p) 0.52906 -0.03280 55 C 4 pz Ryd( 3p) 0.00203 0.86888 56 C 4 dxy Ryd( 3d) 0.00073 1.88228 57 C 4 dxz Ryd( 3d) 0.00012 1.86344 58 C 4 dyz Ryd( 3d) 0.00070 2.21805 59 C 4 dx2y2 Ryd( 3d) 0.00016 2.33369 60 C 4 dz2 Ryd( 3d) 0.00039 2.30427 61 H 5 S Val( 1S) 0.38843 0.07981 62 H 5 S Ryd( 2S) 0.00045 0.58162 63 H 6 S Val( 1S) 0.38843 0.07981 64 H 6 S Ryd( 2S) 0.00045 0.58162 65 H 7 S Val( 1S) 0.39664 0.07229 66 H 7 S Ryd( 2S) 0.00107 0.64059 67 H 8 S Val( 1S) 0.39664 0.07229 68 H 8 S Ryd( 2S) 0.00107 0.64059 69 H 9 S Val( 1S) 0.39664 0.07229 70 H 9 S Ryd( 2S) 0.00107 0.64059 71 H 10 S Val( 1S) 0.39664 0.07229 72 H 10 S Ryd( 2S) 0.00107 0.64059 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23293 0.99968 2.22758 0.00566 3.23293 C 2 -0.23293 0.99968 2.22758 0.00566 3.23293 C 3 -0.58276 0.99957 2.56602 0.01717 3.58276 C 4 -0.58276 0.99957 2.56602 0.01717 3.58276 H 5 0.11112 0.00000 0.38843 0.00045 0.38888 H 6 0.11112 0.00000 0.38843 0.00045 0.38888 H 7 0.10229 0.00000 0.39664 0.00107 0.39771 H 8 0.10229 0.00000 0.39664 0.00107 0.39771 H 9 0.10229 0.00000 0.39664 0.00107 0.39771 H 10 0.10229 0.00000 0.39664 0.00107 0.39771 ======================================================================= * Total * -1.00000 3.99850 11.95064 0.05085 16.00000 Natural Population -------------------------------------------------------- Core 3.99850 ( 99.9626% of 4) Valence 11.95064 ( 99.5887% of 12) Natural Minimal Basis 15.94915 ( 99.6822% of 16) Natural Rydberg Basis 0.05085 ( 0.3178% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.54)2p( 1.69) C 2 [core]2S( 0.54)2p( 1.69) C 3 [core]2S( 0.53)2p( 2.04)3p( 0.01) C 4 [core]2S( 0.53)2p( 2.04)3p( 0.01) H 5 1S( 0.39) H 6 1S( 0.39) H 7 1S( 0.40) H 8 1S( 0.40) H 9 1S( 0.40) H 10 1S( 0.40) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 15.88055 0.11945 4 10 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99851 ( 99.963% of 4) Valence Lewis 11.88204 ( 99.017% of 12) ================== ============================ Total Lewis 15.88055 ( 99.253% of 16) ----------------------------------------------------- Valence non-Lewis 0.08832 ( 0.552% of 16) Rydberg non-Lewis 0.03113 ( 0.195% of 16) ================== ============================ Total non-Lewis 0.11945 ( 0.747% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98944) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.06%) 0.0002 0.4964 -0.0039 0.0002 -0.0000 0.0000 -0.8495 -0.0033 -0.1761 -0.0189 -0.0000 0.0000 -0.0014 -0.0214 -0.0120 ( 50.00%) 0.7071* C 2 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.06%) 0.0002 0.4964 -0.0039 0.0002 0.0000 -0.0000 0.8495 0.0033 -0.1761 -0.0189 -0.0000 -0.0000 0.0014 -0.0214 -0.0120 2. (0.99002) BD ( 1) C 1 - C 4 ( 50.93%) 0.7136* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0003 0.4838 -0.0024 0.0005 -0.0000 0.0000 0.1021 0.0235 0.8685 0.0044 -0.0000 0.0000 -0.0030 0.0003 0.0225 ( 49.07%) 0.7005* C 4 s( 30.16%)p 2.31( 69.80%)d 0.00( 0.04%) -0.0002 0.5491 0.0100 0.0004 0.0000 0.0000 0.2533 0.0447 -0.7949 -0.0048 0.0000 0.0000 0.0022 0.0062 0.0196 3. (0.99645) BD ( 1) C 1 - H 9 ( 61.13%) 0.7818* C 1 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) -0.0001 0.5093 0.0015 -0.0002 0.7067 -0.0166 0.3653 0.0107 -0.3267 -0.0086 0.0139 -0.0130 -0.0060 0.0136 -0.0088 ( 38.87%) 0.6235* H 9 s(100.00%) 1.0000 0.0013 4. (0.99645) BD ( 1) C 1 - H 10 ( 61.13%) 0.7818* C 1 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) -0.0001 0.5093 0.0015 -0.0002 -0.7067 0.0166 0.3653 0.0107 -0.3267 -0.0086 -0.0139 0.0130 -0.0060 0.0136 -0.0088 ( 38.87%) 0.6235* H 10 s(100.00%) 1.0000 0.0013 5. (0.99002) BD ( 1) C 2 - C 3 ( 50.93%) 0.7136* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0003 0.4838 -0.0024 0.0005 0.0000 -0.0000 -0.1021 -0.0235 0.8685 0.0044 -0.0000 -0.0000 0.0030 0.0003 0.0225 ( 49.07%) 0.7005* C 3 s( 30.16%)p 2.31( 69.80%)d 0.00( 0.04%) -0.0002 0.5491 0.0100 0.0004 0.0000 0.0000 -0.2533 -0.0447 -0.7949 -0.0048 0.0000 0.0000 -0.0022 0.0062 0.0196 6. (0.99645) BD ( 1) C 2 - H 7 ( 61.13%) 0.7818* C 2 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) -0.0001 0.5093 0.0015 -0.0002 -0.7067 0.0166 -0.3653 -0.0107 -0.3267 -0.0086 0.0139 0.0130 0.0060 0.0136 -0.0088 ( 38.87%) 0.6235* H 7 s(100.00%) 1.0000 0.0013 7. (0.99645) BD ( 1) C 2 - H 8 ( 61.13%) 0.7818* C 2 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) -0.0001 0.5093 0.0015 -0.0002 0.7067 -0.0166 -0.3653 -0.0107 -0.3267 -0.0086 -0.0139 -0.0130 0.0060 0.0136 -0.0088 ( 38.87%) 0.6235* H 8 s(100.00%) 1.0000 0.0013 8. (0.99622) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 0.5930 -0.0078 0.0026 0.0000 0.0000 0.7872 0.0352 0.1558 0.0506 0.0000 0.0000 0.0021 -0.0158 -0.0169 ( 50.00%) 0.7071* C 4 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 0.5930 -0.0078 0.0026 0.0000 0.0000 -0.7872 -0.0352 0.1558 0.0506 0.0000 0.0000 -0.0021 -0.0158 -0.0169 9. (0.99754) BD ( 1) C 3 - H 6 ( 61.80%) 0.7861* C 3 s( 34.61%)p 1.89( 65.36%)d 0.00( 0.03%) 0.0001 -0.5882 -0.0106 0.0009 0.0000 0.0000 0.5582 0.0048 -0.5847 0.0026 0.0000 0.0000 0.0174 -0.0005 -0.0025 ( 38.20%) 0.6181* H 6 s(100.00%) -1.0000 -0.0076 10. (0.99754) BD ( 1) C 4 - H 5 ( 61.80%) 0.7861* C 4 s( 34.61%)p 1.89( 65.36%)d 0.00( 0.03%) -0.0001 0.5882 0.0106 -0.0009 0.0000 0.0000 0.5582 0.0048 0.5847 -0.0026 0.0000 0.0000 0.0174 0.0005 0.0025 ( 38.20%) 0.6181* H 5 s(100.00%) 1.0000 0.0076 11. (0.99968) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 12. (0.99968) 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 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 13. (0.99957) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 14. (0.99957) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.96772) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0634 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0044 0.0000 0.0000 0.0000 16. (0.96772) LP ( 1) C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0634 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0044 0.0000 0.0000 0.0000 17. (0.00137) RY*( 1) C 1 s( 8.77%)p 7.86( 68.86%)d 2.55( 22.38%) 0.0000 -0.0172 0.2936 -0.0339 -0.0000 -0.0000 -0.0043 0.6720 -0.0043 -0.4868 -0.0000 0.0000 0.4706 0.0224 0.0427 18. (0.00090) RY*( 2) C 1 s( 0.00%)p 1.00( 67.62%)d 0.48( 32.38%) 0.0000 -0.0000 0.0000 -0.0000 0.0346 0.8216 0.0000 -0.0000 -0.0000 0.0000 -0.3915 0.4129 0.0000 -0.0000 0.0000 19. (0.00060) RY*( 3) C 1 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) 0.0000 -0.0000 0.0000 -0.0000 0.0055 -0.4318 0.0000 -0.0000 -0.0000 0.0000 0.0444 0.9008 -0.0000 0.0000 -0.0000 20. (0.00034) RY*( 4) C 1 s( 2.69%)p35.45( 95.44%)d 0.69( 1.87%) -0.0000 0.0015 0.1640 -0.0047 -0.0000 0.0000 0.0122 -0.6296 0.0163 -0.7467 -0.0000 0.0000 0.0106 0.0878 0.1041 21. (0.00014) RY*( 5) C 1 s( 70.26%)p 0.32( 22.17%)d 0.11( 7.57%) -0.0000 0.0151 0.8234 0.1559 0.0000 0.0000 -0.0050 -0.2400 -0.0034 0.4050 0.0000 -0.0000 0.2478 0.0268 0.1167 22. (0.00003) RY*( 6) C 1 s( 18.40%)p 0.54( 10.01%)d 3.89( 71.59%) 23. (0.00000) RY*( 7) C 1 s( 98.91%)p 0.01( 1.03%)d 0.00( 0.07%) 24. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 13.80%)d 6.25( 86.20%) 25. (0.00000) RY*( 9) C 1 s( 0.90%)p 0.90( 0.81%)d99.99( 98.29%) 26. (0.00001) RY*(10) C 1 s( 0.15%)p11.76( 1.79%)d99.99( 98.06%) 27. (0.00137) RY*( 1) C 2 s( 8.77%)p 7.86( 68.86%)d 2.55( 22.38%) 0.0000 -0.0172 0.2936 -0.0339 -0.0000 0.0000 0.0043 -0.6720 -0.0043 -0.4868 0.0000 0.0000 -0.4706 0.0224 0.0427 28. (0.00090) RY*( 2) C 2 s( 0.00%)p 1.00( 67.62%)d 0.48( 32.38%) -0.0000 0.0000 -0.0000 0.0000 0.0346 0.8216 0.0000 -0.0000 0.0000 -0.0000 0.3915 0.4129 0.0000 -0.0000 0.0000 29. (0.00060) RY*( 3) C 2 s( 0.00%)p 1.00( 18.65%)d 4.36( 81.35%) -0.0000 0.0000 -0.0000 0.0000 0.0055 -0.4318 -0.0000 -0.0000 -0.0000 -0.0000 -0.0444 0.9008 0.0000 0.0000 -0.0000 30. (0.00034) RY*( 4) C 2 s( 2.69%)p35.45( 95.44%)d 0.69( 1.87%) -0.0000 0.0015 0.1640 -0.0047 -0.0000 -0.0000 -0.0122 0.6296 0.0163 -0.7467 0.0000 0.0000 -0.0106 0.0878 0.1041 31. (0.00014) RY*( 5) C 2 s( 70.26%)p 0.32( 22.17%)d 0.11( 7.57%) -0.0000 0.0151 0.8234 0.1559 0.0000 -0.0000 0.0050 0.2400 -0.0034 0.4050 -0.0000 -0.0000 -0.2478 0.0268 0.1167 32. (0.00003) RY*( 6) C 2 s( 18.40%)p 0.54( 10.01%)d 3.89( 71.59%) 33. (0.00000) RY*( 7) C 2 s( 98.91%)p 0.01( 1.03%)d 0.00( 0.07%) 34. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 13.80%)d 6.25( 86.20%) 35. (0.00000) RY*( 9) C 2 s( 0.90%)p 0.90( 0.81%)d99.99( 98.29%) 36. (0.00001) RY*(10) C 2 s( 0.15%)p11.76( 1.79%)d99.99( 98.06%) 37. (0.00720) RY*( 1) C 3 s( 0.00%)p 1.00( 92.25%)d 0.08( 7.75%) 0.0000 0.0000 0.0000 0.0000 0.0590 0.9586 0.0000 0.0000 0.0000 0.0000 0.2735 -0.0524 0.0000 0.0000 0.0000 38. (0.00137) RY*( 2) C 3 s( 10.95%)p 4.55( 49.83%)d 3.58( 39.22%) 0.0000 -0.0143 0.3305 -0.0085 0.0000 0.0000 -0.0248 -0.1795 0.0049 0.6823 0.0000 0.0000 0.6178 0.0622 -0.0814 39. (0.00047) RY*( 3) C 3 s( 8.04%)p11.36( 91.29%)d 0.08( 0.67%) -0.0000 0.0013 0.2784 -0.0539 -0.0000 -0.0000 0.0548 -0.8836 0.0369 -0.3575 -0.0000 -0.0000 -0.0125 -0.0525 -0.0618 40. (0.00024) RY*( 4) C 3 s( 0.00%)p 1.00( 3.90%)d24.61( 96.10%) 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.1970 0.0000 0.0000 0.0000 0.0000 0.8019 0.5639 0.0000 0.0000 0.0000 41. (0.00020) RY*( 5) C 3 s( 56.55%)p 0.56( 31.71%)d 0.21( 11.74%) -0.0000 0.0097 0.7190 0.2202 -0.0000 -0.0000 0.0030 0.3945 -0.0128 -0.4015 -0.0000 -0.0000 0.1341 0.0135 -0.3151 42. (0.00007) RY*( 6) C 3 s( 27.62%)p 0.58( 15.97%)d 2.04( 56.41%) 43. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 3.85%)d24.95( 96.15%) 44. (0.00000) RY*( 8) C 3 s( 94.90%)p 0.04( 3.67%)d 0.02( 1.43%) 45. (0.00001) RY*( 9) C 3 s( 0.12%)p 5.35( 0.63%)d99.99( 99.25%) 46. (0.00001) RY*(10) C 3 s( 1.89%)p 3.68( 6.96%)d48.19( 91.15%) 47. (0.00720) RY*( 1) C 4 s( 0.00%)p 1.00( 92.25%)d 0.08( 7.75%) 0.0000 0.0000 0.0000 0.0000 0.0590 0.9586 0.0000 0.0000 0.0000 0.0000 -0.2735 -0.0524 0.0000 0.0000 0.0000 48. (0.00137) RY*( 2) C 4 s( 10.95%)p 4.55( 49.83%)d 3.58( 39.22%) -0.0000 -0.0143 0.3305 -0.0085 -0.0000 -0.0000 0.0248 0.1795 0.0049 0.6823 -0.0000 -0.0000 -0.6178 0.0622 -0.0814 49. (0.00047) RY*( 3) C 4 s( 8.04%)p11.36( 91.29%)d 0.08( 0.67%) -0.0000 0.0013 0.2784 -0.0539 0.0000 0.0000 -0.0548 0.8836 0.0369 -0.3575 0.0000 0.0000 0.0125 -0.0525 -0.0618 50. (0.00024) RY*( 4) C 4 s( 0.00%)p 1.00( 3.90%)d24.61( 96.10%) 0.0000 0.0000 0.0000 0.0000 0.0149 0.1970 0.0000 0.0000 0.0000 0.0000 0.8019 -0.5639 0.0000 0.0000 0.0000 51. (0.00020) RY*( 5) C 4 s( 56.55%)p 0.56( 31.71%)d 0.21( 11.74%) 0.0000 0.0097 0.7190 0.2202 -0.0000 -0.0000 -0.0030 -0.3945 -0.0128 -0.4015 -0.0000 -0.0000 -0.1341 0.0135 -0.3151 52. (0.00007) RY*( 6) C 4 s( 27.62%)p 0.58( 15.97%)d 2.04( 56.41%) 53. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 3.85%)d24.95( 96.15%) 54. (0.00000) RY*( 8) C 4 s( 94.90%)p 0.04( 3.67%)d 0.02( 1.43%) 55. (0.00001) RY*( 9) C 4 s( 0.12%)p 5.35( 0.63%)d99.99( 99.25%) 56. (0.00001) RY*(10) C 4 s( 1.89%)p 3.68( 6.96%)d48.19( 91.15%) 57. (0.00045) RY*( 1) H 5 s(100.00%) -0.0076 1.0000 58. (0.00045) RY*( 1) H 6 s(100.00%) -0.0076 1.0000 59. (0.00108) RY*( 1) H 7 s(100.00%) -0.0013 1.0000 60. (0.00108) RY*( 1) H 8 s(100.00%) -0.0013 1.0000 61. (0.00108) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 62. (0.00108) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 63. (0.00073) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.06%) 0.0002 0.4964 -0.0039 0.0002 -0.0000 0.0000 -0.8495 -0.0033 -0.1761 -0.0189 -0.0000 0.0000 -0.0014 -0.0214 -0.0120 ( 50.00%) -0.7071* C 2 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.06%) 0.0002 0.4964 -0.0039 0.0002 0.0000 -0.0000 0.8495 0.0033 -0.1761 -0.0189 -0.0000 -0.0000 0.0014 -0.0214 -0.0120 64. (0.00117) BD*( 1) C 1 - C 4 ( 49.07%) 0.7005* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0003 -0.4838 0.0024 -0.0005 0.0000 -0.0000 -0.1021 -0.0235 -0.8685 -0.0044 0.0000 -0.0000 0.0030 -0.0003 -0.0225 ( 50.93%) -0.7136* C 4 s( 30.16%)p 2.31( 69.80%)d 0.00( 0.04%) 0.0002 -0.5491 -0.0100 -0.0004 -0.0000 -0.0000 -0.2533 -0.0447 0.7949 0.0048 -0.0000 -0.0000 -0.0022 -0.0062 -0.0196 65. (0.01518) BD*( 1) C 1 - H 9 ( 38.87%) 0.6235* C 1 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) 0.0001 -0.5093 -0.0015 0.0002 -0.7067 0.0166 -0.3653 -0.0107 0.3267 0.0086 -0.0139 0.0130 0.0060 -0.0136 0.0088 ( 61.13%) -0.7818* H 9 s(100.00%) -1.0000 -0.0013 66. (0.01518) BD*( 1) C 1 - H 10 ( 38.87%) 0.6235* C 1 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) 0.0001 -0.5093 -0.0015 0.0002 0.7067 -0.0166 -0.3653 -0.0107 0.3267 0.0086 0.0139 -0.0130 0.0060 -0.0136 0.0088 ( 61.13%) -0.7818* H 10 s(100.00%) -1.0000 -0.0013 67. (0.00117) BD*( 1) C 2 - C 3 ( 49.07%) 0.7005* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0003 -0.4838 0.0024 -0.0005 -0.0000 0.0000 0.1021 0.0235 -0.8685 -0.0044 0.0000 0.0000 -0.0030 -0.0003 -0.0225 ( 50.93%) -0.7136* C 3 s( 30.16%)p 2.31( 69.80%)d 0.00( 0.04%) 0.0002 -0.5491 -0.0100 -0.0004 -0.0000 -0.0000 0.2533 0.0447 0.7949 0.0048 -0.0000 -0.0000 0.0022 -0.0062 -0.0196 68. (0.01518) BD*( 1) C 2 - H 7 ( 38.87%) 0.6235* C 2 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) 0.0001 -0.5093 -0.0015 0.0002 0.7067 -0.0166 0.3653 0.0107 0.3267 0.0086 -0.0139 -0.0130 -0.0060 -0.0136 0.0088 ( 61.13%) -0.7818* H 7 s(100.00%) -1.0000 -0.0013 69. (0.01518) BD*( 1) C 2 - H 8 ( 38.87%) 0.6235* C 2 s( 25.94%)p 2.85( 74.00%)d 0.00( 0.07%) 0.0001 -0.5093 -0.0015 0.0002 -0.7067 0.0166 0.3653 0.0107 0.3267 0.0086 0.0139 0.0130 -0.0060 -0.0136 0.0088 ( 61.13%) -0.7818* H 8 s(100.00%) -1.0000 -0.0013 70. (0.00069) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 0.5930 -0.0078 0.0026 0.0000 0.0000 0.7872 0.0352 0.1558 0.0506 0.0000 0.0000 0.0021 -0.0158 -0.0169 ( 50.00%) -0.7071* C 4 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 0.5930 -0.0078 0.0026 0.0000 0.0000 -0.7872 -0.0352 0.1558 0.0506 0.0000 0.0000 -0.0021 -0.0158 -0.0169 71. (0.01191) BD*( 1) C 3 - H 6 ( 38.20%) 0.6181* C 3 s( 34.61%)p 1.89( 65.36%)d 0.00( 0.03%) -0.0001 0.5882 0.0106 -0.0009 -0.0000 -0.0000 -0.5582 -0.0048 0.5847 -0.0026 -0.0000 -0.0000 -0.0174 0.0005 0.0025 ( 61.80%) -0.7861* H 6 s(100.00%) 1.0000 0.0076 72. (0.01191) BD*( 1) C 4 - H 5 ( 38.20%) 0.6181* C 4 s( 34.61%)p 1.89( 65.36%)d 0.00( 0.03%) 0.0001 -0.5882 -0.0106 0.0009 -0.0000 -0.0000 -0.5582 -0.0048 -0.5847 0.0026 -0.0000 -0.0000 -0.0174 -0.0005 -0.0025 ( 61.80%) -0.7861* H 5 s(100.00%) -1.0000 -0.0076 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 90.0 270.0 102.9 270.0 12.9 102.9 90.0 12.9 2. BD ( 1) C 1 - C 4 4.3 270.0 8.2 90.0 12.5 159.6 90.0 16.1 3. BD ( 1) C 1 - H 9 110.6 26.2 113.1 28.6 3.3 -- -- -- 4. BD ( 1) C 1 - H 10 110.6 153.8 113.1 151.4 3.3 -- -- -- 5. BD ( 1) C 2 - C 3 4.3 90.0 8.2 270.0 12.5 159.6 270.0 16.1 6. BD ( 1) C 2 - H 7 110.6 206.2 113.1 208.6 3.3 -- -- -- 7. BD ( 1) C 2 - H 8 110.6 333.8 113.1 331.4 3.3 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 90.0 75.9 90.0 14.1 75.9 270.0 14.1 15. LP ( 1) C 3 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 1) C 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 71. BD*( 1) C 3 - H 6 2.61 1.00 0.064 1. BD ( 1) C 1 - C 2 / 72. BD*( 1) C 4 - H 5 2.61 1.00 0.064 2. BD ( 1) C 1 - C 4 / 38. RY*( 2) C 3 0.25 2.16 0.030 2. BD ( 1) C 1 - C 4 / 68. BD*( 1) C 2 - H 7 0.61 1.00 0.031 2. BD ( 1) C 1 - C 4 / 69. BD*( 1) C 2 - H 8 0.61 1.00 0.031 2. BD ( 1) C 1 - C 4 / 71. BD*( 1) C 3 - H 6 4.00 1.02 0.081 3. BD ( 1) C 1 - H 9 / 47. RY*( 1) C 4 0.34 1.16 0.025 3. BD ( 1) C 1 - H 9 / 68. BD*( 1) C 2 - H 7 0.50 0.93 0.027 4. BD ( 1) C 1 - H 10 / 47. RY*( 1) C 4 0.34 1.16 0.025 4. BD ( 1) C 1 - H 10 / 69. BD*( 1) C 2 - H 8 0.50 0.93 0.027 5. BD ( 1) C 2 - C 3 / 48. RY*( 2) C 4 0.25 2.16 0.030 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - H 9 0.61 1.00 0.031 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 0.61 1.00 0.031 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 4 - H 5 4.00 1.02 0.081 6. BD ( 1) C 2 - H 7 / 37. RY*( 1) C 3 0.34 1.16 0.025 6. BD ( 1) C 2 - H 7 / 65. BD*( 1) C 1 - H 9 0.50 0.93 0.027 7. BD ( 1) C 2 - H 8 / 37. RY*( 1) C 3 0.34 1.16 0.025 7. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 1 - H 10 0.50 0.93 0.027 8. BD ( 1) C 3 - C 4 / 65. BD*( 1) C 1 - H 9 0.53 1.15 0.031 8. BD ( 1) C 3 - C 4 / 66. BD*( 1) C 1 - H 10 0.53 1.15 0.031 8. BD ( 1) C 3 - C 4 / 68. BD*( 1) C 2 - H 7 0.53 1.15 0.031 8. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 2 - H 8 0.53 1.15 0.031 8. BD ( 1) C 3 - C 4 / 71. BD*( 1) C 3 - H 6 0.36 1.17 0.026 8. BD ( 1) C 3 - C 4 / 72. BD*( 1) C 4 - H 5 0.36 1.17 0.026 9. BD ( 1) C 3 - H 6 / 27. RY*( 1) C 2 0.28 1.44 0.026 9. BD ( 1) C 3 - H 6 / 48. RY*( 2) C 4 0.35 2.12 0.034 9. BD ( 1) C 3 - H 6 / 64. BD*( 1) C 1 - C 4 0.51 0.93 0.028 10. BD ( 1) C 4 - H 5 / 17. RY*( 1) C 1 0.28 1.44 0.026 10. BD ( 1) C 4 - H 5 / 38. RY*( 2) C 3 0.35 2.12 0.034 10. BD ( 1) C 4 - H 5 / 67. BD*( 1) C 2 - C 3 0.51 0.93 0.028 11. CR ( 1) C 1 / 27. RY*( 1) C 2 0.28 10.97 0.070 11. CR ( 1) C 1 / 72. BD*( 1) C 4 - H 5 0.30 10.52 0.071 12. CR ( 1) C 2 / 17. RY*( 1) C 1 0.28 10.97 0.070 12. CR ( 1) C 2 / 71. BD*( 1) C 3 - H 6 0.30 10.52 0.071 13. CR ( 1) C 3 / 30. RY*( 4) C 2 0.41 10.70 0.084 13. CR ( 1) C 3 / 49. RY*( 3) C 4 1.03 10.71 0.133 13. CR ( 1) C 3 / 70. BD*( 1) C 3 - C 4 0.49 10.68 0.091 13. CR ( 1) C 3 / 72. BD*( 1) C 4 - H 5 0.54 10.49 0.096 14. CR ( 1) C 4 / 20. RY*( 4) C 1 0.41 10.70 0.084 14. CR ( 1) C 4 / 39. RY*( 3) C 3 1.03 10.71 0.133 14. CR ( 1) C 4 / 70. BD*( 1) C 3 - C 4 0.49 10.68 0.091 14. CR ( 1) C 4 / 71. BD*( 1) C 3 - H 6 0.54 10.49 0.096 15. LP ( 1) C 3 / 29. RY*( 3) C 2 0.39 1.84 0.035 15. LP ( 1) C 3 / 47. RY*( 1) C 4 3.51 0.86 0.070 15. LP ( 1) C 3 / 50. RY*( 4) C 4 0.31 2.02 0.032 15. LP ( 1) C 3 / 68. BD*( 1) C 2 - H 7 3.75 0.62 0.061 15. LP ( 1) C 3 / 69. BD*( 1) C 2 - H 8 3.75 0.62 0.061 16. LP ( 1) C 4 / 19. RY*( 3) C 1 0.39 1.84 0.035 16. LP ( 1) C 4 / 37. RY*( 1) C 3 3.51 0.86 0.070 16. LP ( 1) C 4 / 40. RY*( 4) C 3 0.31 2.02 0.032 16. LP ( 1) C 4 / 65. BD*( 1) C 1 - H 9 3.75 0.62 0.061 16. LP ( 1) C 4 / 66. BD*( 1) C 1 - H 10 3.75 0.62 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 0.98944 -0.54596 71(v),72(v) 2. BD ( 1) C 1 - C 4 0.99002 -0.56805 71(v),68(v),69(v),38(v) 3. BD ( 1) C 1 - H 9 0.99645 -0.49774 68(v),47(v) 4. BD ( 1) C 1 - H 10 0.99645 -0.49774 69(v),47(v) 5. BD ( 1) C 2 - C 3 0.99002 -0.56805 72(v),65(v),66(v),48(v) 6. BD ( 1) C 2 - H 7 0.99645 -0.49774 65(v),37(v) 7. BD ( 1) C 2 - H 8 0.99645 -0.49774 66(v),37(v) 8. BD ( 1) C 3 - C 4 0.99622 -0.71715 65(v),66(v),68(v),69(v) 71(g),72(g) 9. BD ( 1) C 3 - H 6 0.99754 -0.52956 64(v),48(v),27(v) 10. BD ( 1) C 4 - H 5 0.99754 -0.52956 67(v),38(v),17(v) 11. CR ( 1) C 1 0.99968 -10.06431 72(v),27(v) 12. CR ( 1) C 2 0.99968 -10.06431 71(v),17(v) 13. CR ( 1) C 3 0.99957 -10.03955 49(v),72(v),70(g),30(v) 14. CR ( 1) C 4 0.99957 -10.03955 39(v),71(v),70(g),20(v) 15. LP ( 1) C 3 0.96772 -0.18927 68(v),69(v),47(v),29(v) 50(v) 16. LP ( 1) C 4 0.96772 -0.18927 65(v),66(v),37(v),19(v) 40(v) 17. RY*( 1) C 1 0.00137 0.90961 18. RY*( 2) C 1 0.00090 1.40561 19. RY*( 3) C 1 0.00060 1.65224 20. RY*( 4) C 1 0.00034 0.65717 21. RY*( 5) C 1 0.00014 1.28083 22. RY*( 6) C 1 0.00003 1.84274 23. RY*( 7) C 1 0.00000 4.11188 24. RY*( 8) C 1 0.00000 1.76135 25. RY*( 9) C 1 0.00000 2.16584 26. RY*( 10) C 1 0.00001 2.23476 27. RY*( 1) C 2 0.00137 0.90961 28. RY*( 2) C 2 0.00090 1.40561 29. RY*( 3) C 2 0.00060 1.65224 30. RY*( 4) C 2 0.00034 0.65717 31. RY*( 5) C 2 0.00014 1.28083 32. RY*( 6) C 2 0.00003 1.84274 33. RY*( 7) C 2 0.00000 4.11188 34. RY*( 8) C 2 0.00000 1.76135 35. RY*( 9) C 2 0.00000 2.16584 36. RY*( 10) C 2 0.00001 2.23476 37. RY*( 1) C 3 0.00720 0.66598 38. RY*( 2) C 3 0.00137 1.58809 39. RY*( 3) C 3 0.00047 0.67116 40. RY*( 4) C 3 0.00024 1.83253 41. RY*( 5) C 3 0.00020 1.09832 42. RY*( 6) C 3 0.00007 1.78177 43. RY*( 7) C 3 0.00000 1.83582 44. RY*( 8) C 3 0.00000 4.02619 45. RY*( 9) C 3 0.00001 2.32731 46. RY*( 10) C 3 0.00001 2.14196 47. RY*( 1) C 4 0.00720 0.66598 48. RY*( 2) C 4 0.00137 1.58809 49. RY*( 3) C 4 0.00047 0.67116 50. RY*( 4) C 4 0.00024 1.83253 51. RY*( 5) C 4 0.00020 1.09832 52. RY*( 6) C 4 0.00007 1.78177 53. RY*( 7) C 4 0.00000 1.83582 54. RY*( 8) C 4 0.00000 4.02619 55. RY*( 9) C 4 0.00001 2.32731 56. RY*( 10) C 4 0.00001 2.14196 57. RY*( 1) H 5 0.00045 0.57759 58. RY*( 1) H 6 0.00045 0.57759 59. RY*( 1) H 7 0.00108 0.63987 60. RY*( 1) H 8 0.00108 0.63987 61. RY*( 1) H 9 0.00108 0.63987 62. RY*( 1) H 10 0.00108 0.63987 63. BD*( 1) C 1 - C 2 0.00073 0.34621 64. BD*( 1) C 1 - C 4 0.00117 0.40065 65. BD*( 1) C 1 - H 9 0.01518 0.43020 66. BD*( 1) C 1 - H 10 0.01518 0.43020 67. BD*( 1) C 2 - C 3 0.00117 0.40065 68. BD*( 1) C 2 - H 7 0.01518 0.43020 69. BD*( 1) C 2 - H 8 0.01518 0.43020 70. BD*( 1) C 3 - C 4 0.00069 0.64460 71. BD*( 1) C 3 - H 6 0.01191 0.45304 72. BD*( 1) C 4 - H 5 0.01191 0.45304 ------------------------------- Total Lewis 15.88055 ( 99.2534%) Valence non-Lewis 0.08832 ( 0.5520%) Rydberg non-Lewis 0.03113 ( 0.1946%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99968 -10.06530 2 C 1 S Val( 2S) 0.54643 -0.25806 3 C 1 S Ryd( 3S) 0.00024 1.35997 4 C 1 S Ryd( 4S) 0.00001 4.24145 5 C 1 px Val( 2p) 0.62693 -0.08227 6 C 1 px Ryd( 3p) 0.00114 0.86341 7 C 1 py Val( 2p) 0.53438 -0.07670 8 C 1 py Ryd( 3p) 0.00112 0.58562 9 C 1 pz Val( 2p) 0.56329 -0.08337 10 C 1 pz Ryd( 3p) 0.00083 0.56912 11 C 1 dxy Ryd( 3d) 0.00032 2.00892 12 C 1 dxz Ryd( 3d) 0.00006 1.95695 13 C 1 dyz Ryd( 3d) 0.00043 1.99754 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.18297 15 C 1 dz2 Ryd( 3d) 0.00054 2.27463 16 C 2 S Cor( 1S) 0.99968 -10.06530 17 C 2 S Val( 2S) 0.54643 -0.25806 18 C 2 S Ryd( 3S) 0.00024 1.35997 19 C 2 S Ryd( 4S) 0.00001 4.24145 20 C 2 px Val( 2p) 0.62693 -0.08227 21 C 2 px Ryd( 3p) 0.00114 0.86341 22 C 2 py Val( 2p) 0.53438 -0.07670 23 C 2 py Ryd( 3p) 0.00112 0.58562 24 C 2 pz Val( 2p) 0.56329 -0.08337 25 C 2 pz Ryd( 3p) 0.00083 0.56912 26 C 2 dxy Ryd( 3d) 0.00032 2.00892 27 C 2 dxz Ryd( 3d) 0.00006 1.95695 28 C 2 dyz Ryd( 3d) 0.00043 1.99754 29 C 2 dx2y2 Ryd( 3d) 0.00045 2.18297 30 C 2 dz2 Ryd( 3d) 0.00054 2.27463 31 C 3 S Cor( 1S) 0.99953 -10.02644 32 C 3 S Val( 2S) 0.48777 -0.15001 33 C 3 S Ryd( 3S) 0.00040 1.03750 34 C 3 S Ryd( 4S) 0.00001 4.24575 35 C 3 px Val( 2p) 0.03489 0.00556 36 C 3 px Ryd( 3p) 0.00040 0.64729 37 C 3 py Val( 2p) 0.54326 -0.00319 38 C 3 py Ryd( 3p) 0.00207 0.73575 39 C 3 pz Val( 2p) 0.50921 -0.00489 40 C 3 pz Ryd( 3p) 0.00171 0.88032 41 C 3 dxy Ryd( 3d) 0.00003 1.95715 42 C 3 dxz Ryd( 3d) 0.00009 1.93277 43 C 3 dyz Ryd( 3d) 0.00069 2.23018 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.40492 45 C 3 dz2 Ryd( 3d) 0.00053 2.33815 46 C 4 S Cor( 1S) 0.99953 -10.02644 47 C 4 S Val( 2S) 0.48777 -0.15001 48 C 4 S Ryd( 3S) 0.00040 1.03750 49 C 4 S Ryd( 4S) 0.00001 4.24575 50 C 4 px Val( 2p) 0.03489 0.00556 51 C 4 px Ryd( 3p) 0.00040 0.64729 52 C 4 py Val( 2p) 0.54326 -0.00319 53 C 4 py Ryd( 3p) 0.00207 0.73575 54 C 4 pz Val( 2p) 0.50921 -0.00489 55 C 4 pz Ryd( 3p) 0.00171 0.88032 56 C 4 dxy Ryd( 3d) 0.00003 1.95715 57 C 4 dxz Ryd( 3d) 0.00009 1.93277 58 C 4 dyz Ryd( 3d) 0.00069 2.23018 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.40492 60 C 4 dz2 Ryd( 3d) 0.00053 2.33815 61 H 5 S Val( 1S) 0.42083 0.07042 62 H 5 S Ryd( 2S) 0.00050 0.57857 63 H 6 S Val( 1S) 0.42083 0.07042 64 H 6 S Ryd( 2S) 0.00050 0.57857 65 H 7 S Val( 1S) 0.36039 0.08660 66 H 7 S Ryd( 2S) 0.00041 0.64527 67 H 8 S Val( 1S) 0.36039 0.08660 68 H 8 S Ryd( 2S) 0.00041 0.64527 69 H 9 S Val( 1S) 0.36039 0.08660 70 H 9 S Ryd( 2S) 0.00041 0.64527 71 H 10 S Val( 1S) 0.36039 0.08660 72 H 10 S Ryd( 2S) 0.00041 0.64527 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27586 0.99968 2.27103 0.00514 3.27586 C 2 -0.27586 0.99968 2.27103 0.00514 3.27586 C 3 0.41878 0.99953 1.57513 0.00656 2.58122 C 4 0.41878 0.99953 1.57513 0.00656 2.58122 H 5 0.07867 0.00000 0.42083 0.00050 0.42133 H 6 0.07867 0.00000 0.42083 0.00050 0.42133 H 7 0.13920 0.00000 0.36039 0.00041 0.36080 H 8 0.13920 0.00000 0.36039 0.00041 0.36080 H 9 0.13920 0.00000 0.36039 0.00041 0.36080 H 10 0.13920 0.00000 0.36039 0.00041 0.36080 ======================================================================= * Total * 1.00000 3.99843 9.97554 0.02603 14.00000 Natural Population -------------------------------------------------------- Core 3.99843 ( 99.9607% of 4) Valence 9.97554 ( 99.7554% of 10) Natural Minimal Basis 13.97397 ( 99.8141% of 14) Natural Rydberg Basis 0.02603 ( 0.1859% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.55)2p( 1.72) C 2 [core]2S( 0.55)2p( 1.72) C 3 [core]2S( 0.49)2p( 1.09) C 4 [core]2S( 0.49)2p( 1.09) H 5 1S( 0.42) H 6 1S( 0.42) H 7 1S( 0.36) H 8 1S( 0.36) H 9 1S( 0.36) H 10 1S( 0.36) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 13.87244 0.12756 4 10 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99843 ( 99.961% of 4) Valence Lewis 9.87400 ( 98.740% of 10) ================== ============================ Total Lewis 13.87244 ( 99.089% of 14) ----------------------------------------------------- Valence non-Lewis 0.11519 ( 0.823% of 14) Rydberg non-Lewis 0.01237 ( 0.088% of 14) ================== ============================ Total non-Lewis 0.12756 ( 0.911% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98975) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.24%)p 3.12( 75.70%)d 0.00( 0.06%) 0.0002 0.4923 -0.0047 0.0004 -0.0000 0.0000 -0.8511 -0.0031 -0.1796 -0.0186 -0.0000 0.0000 -0.0014 -0.0210 -0.0118 ( 50.00%) 0.7071* C 2 s( 24.24%)p 3.12( 75.70%)d 0.00( 0.06%) 0.0002 0.4923 -0.0047 0.0004 0.0000 -0.0000 0.8511 0.0031 -0.1796 -0.0186 -0.0000 -0.0000 0.0014 -0.0210 -0.0118 2. (0.98980) BD ( 1) C 1 - C 4 ( 53.83%) 0.7337* C 1 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) 0.0003 0.4913 -0.0007 -0.0006 -0.0000 0.0000 0.1012 0.0214 0.8645 0.0039 -0.0000 0.0000 -0.0031 -0.0002 0.0248 ( 46.17%) 0.6795* C 4 s( 29.50%)p 2.39( 70.41%)d 0.00( 0.09%) -0.0002 0.5431 -0.0014 -0.0010 0.0000 0.0000 0.2556 0.0410 -0.7981 -0.0102 0.0000 0.0000 0.0023 -0.0068 0.0285 3. (0.97868) BD ( 1) C 1 - H 9 ( 63.43%) 0.7964* C 1 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) -0.0001 0.5077 0.0023 -0.0000 0.7067 -0.0196 0.3635 0.0103 -0.3311 -0.0080 0.0129 -0.0070 -0.0056 0.0134 -0.0088 ( 36.57%) 0.6048* H 9 s(100.00%) 1.0000 0.0065 4. (0.97868) BD ( 1) C 1 - H 10 ( 63.43%) 0.7964* C 1 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) -0.0001 0.5077 0.0023 -0.0000 -0.7067 0.0196 0.3635 0.0103 -0.3311 -0.0080 -0.0129 0.0070 -0.0056 0.0134 -0.0088 ( 36.57%) 0.6048* H 10 s(100.00%) 1.0000 0.0065 5. (0.98980) BD ( 1) C 2 - C 3 ( 53.83%) 0.7337* C 2 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) 0.0003 0.4913 -0.0007 -0.0006 -0.0000 0.0000 -0.1012 -0.0214 0.8645 0.0039 0.0000 0.0000 0.0031 -0.0002 0.0248 ( 46.17%) 0.6795* C 3 s( 29.50%)p 2.39( 70.41%)d 0.00( 0.09%) -0.0002 0.5431 -0.0014 -0.0010 0.0000 0.0000 -0.2556 -0.0410 -0.7981 -0.0102 0.0000 0.0000 -0.0023 -0.0068 0.0285 6. (0.97868) BD ( 1) C 2 - H 7 ( 63.43%) 0.7964* C 2 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) -0.0001 0.5077 0.0023 -0.0000 -0.7067 0.0196 -0.3635 -0.0103 -0.3311 -0.0080 0.0129 0.0070 0.0056 0.0134 -0.0088 ( 36.57%) 0.6048* H 7 s(100.00%) 1.0000 0.0065 7. (0.97868) BD ( 1) C 2 - H 8 ( 63.43%) 0.7964* C 2 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) -0.0001 0.5077 0.0023 -0.0000 0.7067 -0.0196 -0.3635 -0.0103 -0.3311 -0.0080 -0.0129 -0.0070 0.0056 0.0134 -0.0088 ( 36.57%) 0.6048* H 8 s(100.00%) 1.0000 0.0065 8. (0.99519) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 36.03%)p 1.77( 63.86%)d 0.00( 0.11%) 0.0000 0.6000 -0.0151 0.0014 0.0000 0.0000 0.7816 0.0405 0.1553 0.0446 0.0000 0.0000 0.0021 -0.0321 -0.0082 ( 50.00%) 0.7071* C 4 s( 36.03%)p 1.77( 63.86%)d 0.00( 0.11%) 0.0000 0.6000 -0.0151 0.0014 0.0000 0.0000 -0.7816 -0.0405 0.1553 0.0446 0.0000 0.0000 -0.0021 -0.0321 -0.0082 9. (0.99737) BD ( 1) C 3 - H 6 ( 58.49%) 0.7648* C 3 s( 34.32%)p 1.91( 65.62%)d 0.00( 0.06%) -0.0001 0.5858 -0.0008 -0.0021 0.0000 0.0000 -0.5651 -0.0032 0.5804 -0.0039 0.0000 0.0000 -0.0167 -0.0129 0.0112 ( 41.51%) 0.6443* H 6 s(100.00%) 1.0000 -0.0002 10. (0.99737) BD ( 1) C 4 - H 5 ( 58.49%) 0.7648* C 4 s( 34.32%)p 1.91( 65.62%)d 0.00( 0.06%) -0.0001 0.5858 -0.0008 -0.0021 0.0000 0.0000 0.5651 0.0032 0.5804 -0.0039 0.0000 0.0000 0.0167 -0.0129 0.0112 ( 41.51%) 0.6443* H 5 s(100.00%) 1.0000 -0.0002 11. (0.99968) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 12. (0.99968) 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 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 13. (0.99953) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 14. (0.99953) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 15. (0.03538) LP*( 1) C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9929 0.1059 0.0000 0.0000 0.0000 0.0000 0.0152 -0.0516 0.0000 0.0000 0.0000 16. (0.03538) LP*( 1) C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9929 0.1059 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0516 0.0000 0.0000 0.0000 17. (0.00143) RY*( 1) C 1 s( 8.64%)p 7.66( 66.15%)d 2.92( 25.21%) 0.0000 -0.0161 0.2914 -0.0346 -0.0000 -0.0000 -0.0036 0.6400 -0.0032 -0.5019 -0.0000 0.0000 0.4997 0.0250 0.0424 18. (0.00085) RY*( 2) C 1 s( 0.00%)p 1.00( 84.47%)d 0.18( 15.53%) 0.0000 -0.0000 0.0000 0.0000 0.0332 0.9185 0.0000 0.0000 -0.0000 -0.0000 -0.3890 0.0629 -0.0000 -0.0000 0.0000 19. (0.00036) RY*( 3) C 1 s( 3.82%)p24.27( 92.61%)d 0.94( 3.57%) 0.0000 0.0008 0.1937 -0.0252 0.0000 -0.0000 0.0108 -0.6291 0.0124 -0.7280 0.0000 -0.0000 -0.0577 0.0796 0.1614 20. (0.00011) RY*( 4) C 1 s( 63.98%)p 0.39( 25.15%)d 0.17( 10.87%) -0.0000 0.0145 0.7801 0.1761 0.0000 -0.0000 -0.0063 -0.2602 -0.0041 0.4287 0.0000 -0.0000 0.3107 0.0428 0.1016 21. (0.00004) RY*( 5) C 1 s( 23.42%)p 0.49( 11.54%)d 2.78( 65.03%) 22. (0.00002) RY*( 6) C 1 s( 9.36%)p 0.29( 2.76%)d 9.39( 87.88%) 23. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 24. (0.00000) RY*( 8) C 1 s( 89.66%)p 0.02( 1.60%)d 0.10( 8.75%) 25. (0.00000) RY*( 9) C 1 s( 1.19%)p 0.25( 0.29%)d82.46( 98.51%) 26. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 15.23%)d 5.57( 84.77%) 27. (0.00143) RY*( 1) C 2 s( 8.64%)p 7.66( 66.15%)d 2.92( 25.21%) 0.0000 -0.0161 0.2914 -0.0346 -0.0000 -0.0000 0.0036 -0.6400 -0.0032 -0.5019 0.0000 0.0000 -0.4997 0.0250 0.0424 28. (0.00085) RY*( 2) C 2 s( 0.00%)p 1.00( 84.47%)d 0.18( 15.53%) -0.0000 -0.0000 -0.0000 0.0000 0.0332 0.9185 0.0000 -0.0000 0.0000 -0.0000 0.3890 0.0629 0.0000 -0.0000 0.0000 29. (0.00036) RY*( 3) C 2 s( 3.82%)p24.27( 92.61%)d 0.94( 3.57%) -0.0000 0.0008 0.1937 -0.0252 -0.0000 -0.0000 -0.0108 0.6291 0.0124 -0.7280 0.0000 0.0000 0.0577 0.0796 0.1614 30. (0.00011) RY*( 4) C 2 s( 63.98%)p 0.39( 25.15%)d 0.17( 10.87%) -0.0000 0.0145 0.7801 0.1761 0.0000 -0.0000 0.0063 0.2602 -0.0041 0.4287 -0.0000 -0.0000 -0.3107 0.0428 0.1016 31. (0.00004) RY*( 5) C 2 s( 23.42%)p 0.49( 11.54%)d 2.78( 65.03%) 32. (0.00002) RY*( 6) C 2 s( 9.36%)p 0.29( 2.76%)d 9.39( 87.88%) 33. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 34. (0.00000) RY*( 8) C 2 s( 89.66%)p 0.02( 1.60%)d 0.10( 8.75%) 35. (0.00000) RY*( 9) C 2 s( 1.19%)p 0.25( 0.29%)d82.46( 98.51%) 36. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 15.23%)d 5.57( 84.77%) 37. (0.00129) RY*( 1) C 3 s( 11.48%)p 4.04( 46.34%)d 3.67( 42.18%) 0.0000 0.0010 0.3385 -0.0139 0.0000 0.0000 -0.0208 -0.2092 0.0038 0.6475 0.0000 0.0000 0.6407 0.0682 -0.0812 38. (0.00052) RY*( 2) C 3 s( 9.09%)p 9.84( 89.41%)d 0.17( 1.51%) -0.0000 0.0094 0.2972 -0.0494 -0.0000 -0.0000 0.0551 -0.8734 0.0355 -0.3562 -0.0000 -0.0000 -0.0880 -0.0338 -0.0785 39. (0.00016) RY*( 3) C 3 s( 48.99%)p 0.77( 37.78%)d 0.27( 13.23%) 0.0000 0.0203 0.6672 0.2105 -0.0000 -0.0000 -0.0023 0.4077 -0.0119 -0.4599 -0.0000 -0.0000 0.2230 -0.0770 -0.2768 40. (0.00007) RY*( 4) C 3 s( 33.89%)p 0.49( 16.73%)d 1.46( 49.38%) 41. (0.00002) RY*( 5) C 3 s( 0.00%)p 1.00( 12.80%)d 6.82( 87.20%) 42. (0.00001) RY*( 6) C 3 s( 5.10%)p 0.35( 1.78%)d18.24( 93.11%) 43. (0.00001) RY*( 7) C 3 s( 2.65%)p 1.84( 4.89%)d34.87( 92.46%) 44. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 86.99%)d 0.15( 13.01%) 45. (0.00000) RY*( 9) C 3 s( 88.95%)p 0.04( 3.16%)d 0.09( 7.88%) 46. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 47. (0.00129) RY*( 1) C 4 s( 11.48%)p 4.04( 46.34%)d 3.67( 42.18%) 0.0000 0.0010 0.3385 -0.0139 -0.0000 -0.0000 0.0208 0.2092 0.0038 0.6475 -0.0000 -0.0000 -0.6407 0.0682 -0.0812 48. (0.00052) RY*( 2) C 4 s( 9.09%)p 9.84( 89.41%)d 0.17( 1.51%) -0.0000 0.0094 0.2972 -0.0494 0.0000 0.0000 -0.0551 0.8734 0.0355 -0.3562 0.0000 0.0000 0.0880 -0.0338 -0.0785 49. (0.00016) RY*( 3) C 4 s( 48.99%)p 0.77( 37.78%)d 0.27( 13.23%) 0.0000 0.0203 0.6672 0.2105 -0.0000 -0.0000 0.0023 -0.4077 -0.0119 -0.4599 -0.0000 -0.0000 -0.2230 -0.0770 -0.2768 50. (0.00007) RY*( 4) C 4 s( 33.89%)p 0.49( 16.73%)d 1.46( 49.38%) 51. (0.00002) RY*( 5) C 4 s( 0.00%)p 1.00( 12.80%)d 6.82( 87.20%) 52. (0.00001) RY*( 6) C 4 s( 5.10%)p 0.35( 1.78%)d18.24( 93.11%) 53. (0.00001) RY*( 7) C 4 s( 2.65%)p 1.84( 4.89%)d34.87( 92.46%) 54. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 86.99%)d 0.15( 13.01%) 55. (0.00000) RY*( 9) C 4 s( 88.95%)p 0.04( 3.16%)d 0.09( 7.88%) 56. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 57. (0.00050) RY*( 1) H 5 s(100.00%) 0.0002 1.0000 58. (0.00050) RY*( 1) H 6 s(100.00%) 0.0002 1.0000 59. (0.00040) RY*( 1) H 7 s(100.00%) -0.0065 1.0000 60. (0.00040) RY*( 1) H 8 s(100.00%) -0.0065 1.0000 61. (0.00040) RY*( 1) H 9 s(100.00%) -0.0065 1.0000 62. (0.00040) RY*( 1) H 10 s(100.00%) -0.0065 1.0000 63. (0.00116) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 24.24%)p 3.12( 75.70%)d 0.00( 0.06%) -0.0002 -0.4923 0.0047 -0.0004 0.0000 -0.0000 0.8511 0.0031 0.1796 0.0186 0.0000 -0.0000 0.0014 0.0210 0.0118 ( 50.00%) -0.7071* C 2 s( 24.24%)p 3.12( 75.70%)d 0.00( 0.06%) -0.0002 -0.4923 0.0047 -0.0004 -0.0000 0.0000 -0.8511 -0.0031 0.1796 0.0186 0.0000 0.0000 -0.0014 0.0210 0.0118 64. (0.00153) BD*( 1) C 1 - C 4 ( 46.17%) 0.6795* C 1 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) -0.0003 -0.4913 0.0007 0.0006 0.0000 -0.0000 -0.1012 -0.0214 -0.8645 -0.0039 0.0000 -0.0000 0.0031 0.0002 -0.0248 ( 53.83%) -0.7337* C 4 s( 29.50%)p 2.39( 70.41%)d 0.00( 0.09%) 0.0002 -0.5431 0.0014 0.0010 -0.0000 -0.0000 -0.2556 -0.0410 0.7981 0.0102 -0.0000 -0.0000 -0.0023 0.0068 -0.0285 65. (0.00390) BD*( 1) C 1 - H 9 ( 36.57%) 0.6048* C 1 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) 0.0001 -0.5077 -0.0023 0.0000 -0.7067 0.0196 -0.3635 -0.0103 0.3311 0.0080 -0.0129 0.0070 0.0056 -0.0134 0.0088 ( 63.43%) -0.7964* H 9 s(100.00%) -1.0000 -0.0065 66. (0.00390) BD*( 1) C 1 - H 10 ( 36.57%) 0.6048* C 1 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) 0.0001 -0.5077 -0.0023 0.0000 0.7067 -0.0196 -0.3635 -0.0103 0.3311 0.0080 0.0129 -0.0070 0.0056 -0.0134 0.0088 ( 63.43%) -0.7964* H 10 s(100.00%) -1.0000 -0.0065 67. (0.00153) BD*( 1) C 2 - C 3 ( 46.17%) 0.6795* C 2 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) -0.0003 -0.4913 0.0007 0.0006 0.0000 -0.0000 0.1012 0.0214 -0.8645 -0.0039 -0.0000 -0.0000 -0.0031 0.0002 -0.0248 ( 53.83%) -0.7337* C 3 s( 29.50%)p 2.39( 70.41%)d 0.00( 0.09%) 0.0002 -0.5431 0.0014 0.0010 -0.0000 -0.0000 0.2556 0.0410 0.7981 0.0102 -0.0000 -0.0000 0.0023 0.0068 -0.0285 68. (0.00390) BD*( 1) C 2 - H 7 ( 36.57%) 0.6048* C 2 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) 0.0001 -0.5077 -0.0023 0.0000 0.7067 -0.0196 0.3635 0.0103 0.3311 0.0080 -0.0129 -0.0070 -0.0056 -0.0134 0.0088 ( 63.43%) -0.7964* H 7 s(100.00%) -1.0000 -0.0065 69. (0.00390) BD*( 1) C 2 - H 8 ( 36.57%) 0.6048* C 2 s( 25.78%)p 2.88( 74.17%)d 0.00( 0.05%) 0.0001 -0.5077 -0.0023 0.0000 -0.7067 0.0196 0.3635 0.0103 0.3311 0.0080 0.0129 0.0070 -0.0056 -0.0134 0.0088 ( 63.43%) -0.7964* H 8 s(100.00%) -1.0000 -0.0065 70. (0.00135) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 36.03%)p 1.77( 63.86%)d 0.00( 0.11%) 0.0000 0.6000 -0.0151 0.0014 0.0000 0.0000 0.7816 0.0405 0.1553 0.0446 0.0000 0.0000 0.0021 -0.0321 -0.0082 ( 50.00%) -0.7071* C 4 s( 36.03%)p 1.77( 63.86%)d 0.00( 0.11%) 0.0000 0.6000 -0.0151 0.0014 0.0000 0.0000 -0.7816 -0.0405 0.1553 0.0446 0.0000 0.0000 -0.0021 -0.0321 -0.0082 71. (0.01163) BD*( 1) C 3 - H 6 ( 41.51%) 0.6443* C 3 s( 34.32%)p 1.91( 65.62%)d 0.00( 0.06%) 0.0001 -0.5858 0.0008 0.0021 -0.0000 -0.0000 0.5651 0.0032 -0.5804 0.0039 -0.0000 -0.0000 0.0167 0.0129 -0.0112 ( 58.49%) -0.7648* H 6 s(100.00%) -1.0000 0.0002 72. (0.01163) BD*( 1) C 4 - H 5 ( 41.51%) 0.6443* C 4 s( 34.32%)p 1.91( 65.62%)d 0.00( 0.06%) 0.0001 -0.5858 0.0008 0.0021 -0.0000 -0.0000 -0.5651 -0.0032 -0.5804 0.0039 -0.0000 -0.0000 -0.0167 0.0129 -0.0112 ( 58.49%) -0.7648* H 5 s(100.00%) -1.0000 0.0002 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 90.0 270.0 103.1 270.0 13.1 103.1 90.0 13.1 2. BD ( 1) C 1 - C 4 4.3 270.0 8.0 90.0 12.3 159.8 90.0 15.9 3. BD ( 1) C 1 - H 9 110.6 26.2 113.4 28.5 3.5 -- -- -- 4. BD ( 1) C 1 - H 10 110.6 153.8 113.4 151.5 3.5 -- -- -- 5. BD ( 1) C 2 - C 3 4.3 90.0 8.0 270.0 12.3 159.8 270.0 15.9 6. BD ( 1) C 2 - H 7 110.6 206.2 113.4 208.5 3.5 -- -- -- 7. BD ( 1) C 2 - H 8 110.6 333.8 113.4 331.5 3.5 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 90.0 76.3 90.0 13.7 76.3 270.0 13.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 71. BD*( 1) C 3 - H 6 2.64 1.01 0.065 1. BD ( 1) C 1 - C 2 / 72. BD*( 1) C 4 - H 5 2.64 1.01 0.065 2. BD ( 1) C 1 - C 4 / 38. RY*( 2) C 3 0.27 1.24 0.023 2. BD ( 1) C 1 - C 4 / 68. BD*( 1) C 2 - H 7 0.61 0.99 0.031 2. BD ( 1) C 1 - C 4 / 69. BD*( 1) C 2 - H 8 0.61 0.99 0.031 2. BD ( 1) C 1 - C 4 / 70. BD*( 1) C 3 - C 4 0.34 1.24 0.026 2. BD ( 1) C 1 - C 4 / 71. BD*( 1) C 3 - H 6 3.90 1.02 0.080 2. BD ( 1) C 1 - C 4 / 72. BD*( 1) C 4 - H 5 0.25 1.02 0.020 3. BD ( 1) C 1 - H 9 / 16. LP*( 1) C 4 3.26 0.53 0.053 3. BD ( 1) C 1 - H 9 / 28. RY*( 2) C 2 0.33 1.61 0.029 3. BD ( 1) C 1 - H 9 / 68. BD*( 1) C 2 - H 7 0.50 0.93 0.028 4. BD ( 1) C 1 - H 10 / 16. LP*( 1) C 4 3.26 0.53 0.053 4. BD ( 1) C 1 - H 10 / 28. RY*( 2) C 2 0.33 1.61 0.029 4. BD ( 1) C 1 - H 10 / 69. BD*( 1) C 2 - H 8 0.50 0.93 0.028 5. BD ( 1) C 2 - C 3 / 48. RY*( 2) C 4 0.27 1.24 0.023 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - H 9 0.61 0.99 0.031 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 1 - H 10 0.61 0.99 0.031 5. BD ( 1) C 2 - C 3 / 70. BD*( 1) C 3 - C 4 0.34 1.24 0.026 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 3 - H 6 0.25 1.02 0.020 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 4 - H 5 3.90 1.02 0.080 6. BD ( 1) C 2 - H 7 / 15. LP*( 1) C 3 3.26 0.53 0.053 6. BD ( 1) C 2 - H 7 / 18. RY*( 2) C 1 0.33 1.61 0.029 6. BD ( 1) C 2 - H 7 / 65. BD*( 1) C 1 - H 9 0.50 0.93 0.028 7. BD ( 1) C 2 - H 8 / 15. LP*( 1) C 3 3.26 0.53 0.053 7. BD ( 1) C 2 - H 8 / 18. RY*( 2) C 1 0.33 1.61 0.029 7. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 1 - H 10 0.50 0.93 0.028 8. BD ( 1) C 3 - C 4 / 65. BD*( 1) C 1 - H 9 0.51 1.12 0.030 8. BD ( 1) C 3 - C 4 / 66. BD*( 1) C 1 - H 10 0.51 1.12 0.030 8. BD ( 1) C 3 - C 4 / 68. BD*( 1) C 2 - H 7 0.51 1.12 0.030 8. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 2 - H 8 0.51 1.12 0.030 8. BD ( 1) C 3 - C 4 / 71. BD*( 1) C 3 - H 6 0.62 1.15 0.034 8. BD ( 1) C 3 - C 4 / 72. BD*( 1) C 4 - H 5 0.62 1.15 0.034 9. BD ( 1) C 3 - H 6 / 27. RY*( 1) C 2 0.26 1.45 0.024 9. BD ( 1) C 3 - H 6 / 47. RY*( 1) C 4 0.34 2.16 0.034 9. BD ( 1) C 3 - H 6 / 64. BD*( 1) C 1 - C 4 0.46 0.93 0.026 9. BD ( 1) C 3 - H 6 / 70. BD*( 1) C 3 - C 4 0.26 1.20 0.022 10. BD ( 1) C 4 - H 5 / 17. RY*( 1) C 1 0.26 1.45 0.024 10. BD ( 1) C 4 - H 5 / 37. RY*( 1) C 3 0.34 2.16 0.034 10. BD ( 1) C 4 - H 5 / 67. BD*( 1) C 2 - C 3 0.46 0.93 0.026 10. BD ( 1) C 4 - H 5 / 70. BD*( 1) C 3 - C 4 0.26 1.20 0.022 11. CR ( 1) C 1 / 27. RY*( 1) C 2 0.26 11.01 0.067 11. CR ( 1) C 1 / 72. BD*( 1) C 4 - H 5 0.31 10.53 0.072 12. CR ( 1) C 2 / 17. RY*( 1) C 1 0.26 11.01 0.067 12. CR ( 1) C 2 / 71. BD*( 1) C 3 - H 6 0.31 10.53 0.072 13. CR ( 1) C 3 / 29. RY*( 3) C 2 0.39 10.72 0.081 13. CR ( 1) C 3 / 48. RY*( 2) C 4 1.07 10.72 0.135 13. CR ( 1) C 3 / 70. BD*( 1) C 3 - C 4 0.47 10.72 0.090 13. CR ( 1) C 3 / 71. BD*( 1) C 3 - H 6 0.30 10.50 0.072 13. CR ( 1) C 3 / 72. BD*( 1) C 4 - H 5 0.59 10.50 0.100 14. CR ( 1) C 4 / 19. RY*( 3) C 1 0.39 10.72 0.081 14. CR ( 1) C 4 / 38. RY*( 2) C 3 1.07 10.72 0.135 14. CR ( 1) C 4 / 70. BD*( 1) C 3 - C 4 0.47 10.72 0.090 14. CR ( 1) C 4 / 71. BD*( 1) C 3 - H 6 0.59 10.50 0.100 14. CR ( 1) C 4 / 72. BD*( 1) C 4 - H 5 0.30 10.50 0.072 15. LP*( 1) C 3 / 44. RY*( 8) C 3 0.72 0.73 0.155 16. LP*( 1) C 4 / 54. RY*( 8) C 4 0.72 0.73 0.155 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 0.98975 -0.54504 71(v),72(v) 2. BD ( 1) C 1 - C 4 0.98980 -0.55088 71(v),68(v),69(v),70(g) 38(v),72(g) 3. BD ( 1) C 1 - H 9 0.97868 -0.49081 16(v),68(v),28(v) 4. BD ( 1) C 1 - H 10 0.97868 -0.49081 16(v),69(v),28(v) 5. BD ( 1) C 2 - C 3 0.98980 -0.55088 72(v),65(v),66(v),70(g) 48(v),71(g) 6. BD ( 1) C 2 - H 7 0.97868 -0.49081 15(v),65(v),18(v) 7. BD ( 1) C 2 - H 8 0.97868 -0.49081 15(v),66(v),18(v) 8. BD ( 1) C 3 - C 4 0.99519 -0.67982 71(g),72(g),65(v),66(v) 68(v),69(v) 9. BD ( 1) C 3 - H 6 0.99737 -0.50717 64(v),47(v),70(g),27(v) 10. BD ( 1) C 4 - H 5 0.99737 -0.50717 67(v),37(v),70(g),17(v) 11. CR ( 1) C 1 0.99968 -10.06508 72(v),27(v) 12. CR ( 1) C 2 0.99968 -10.06508 71(v),17(v) 13. CR ( 1) C 3 0.99953 -10.02669 48(v),72(v),70(g),29(v) 71(g) 14. CR ( 1) C 4 0.99953 -10.02669 38(v),71(v),70(g),19(v) 72(g) 15. LP*( 1) C 3 0.03538 0.03790 16. LP*( 1) C 4 0.03538 0.03790 17. RY*( 1) C 1 0.00143 0.94501 18. RY*( 2) C 1 0.00085 1.11967 19. RY*( 3) C 1 0.00036 0.69743 20. RY*( 4) C 1 0.00011 1.29142 21. RY*( 5) C 1 0.00004 1.78942 22. RY*( 6) C 1 0.00002 2.40405 23. RY*( 7) C 1 0.00000 1.93108 24. RY*( 8) C 1 0.00000 3.90669 25. RY*( 9) C 1 0.00000 2.16503 26. RY*( 10) C 1 0.00000 1.77601 27. RY*( 1) C 2 0.00143 0.94501 28. RY*( 2) C 2 0.00085 1.11967 29. RY*( 3) C 2 0.00036 0.69743 30. RY*( 4) C 2 0.00011 1.29142 31. RY*( 5) C 2 0.00004 1.78942 32. RY*( 6) C 2 0.00002 2.40405 33. RY*( 7) C 2 0.00000 1.93108 34. RY*( 8) C 2 0.00000 3.90669 35. RY*( 9) C 2 0.00000 2.16503 36. RY*( 10) C 2 0.00000 1.77601 37. RY*( 1) C 3 0.00129 1.65175 38. RY*( 2) C 3 0.00052 0.68895 39. RY*( 3) C 3 0.00016 1.13979 40. RY*( 4) C 3 0.00007 1.69582 41. RY*( 5) C 3 0.00002 1.80550 42. RY*( 6) C 3 0.00001 2.41614 43. RY*( 7) C 3 0.00001 2.26945 44. RY*( 8) C 3 0.00000 0.77056 45. RY*( 9) C 3 0.00000 3.98242 46. RY*( 10) C 3 0.00000 1.92881 47. RY*( 1) C 4 0.00129 1.65175 48. RY*( 2) C 4 0.00052 0.68895 49. RY*( 3) C 4 0.00016 1.13979 50. RY*( 4) C 4 0.00007 1.69582 51. RY*( 5) C 4 0.00002 1.80550 52. RY*( 6) C 4 0.00001 2.41614 53. RY*( 7) C 4 0.00001 2.26945 54. RY*( 8) C 4 0.00000 0.77056 55. RY*( 9) C 4 0.00000 3.98242 56. RY*( 10) C 4 0.00000 1.92881 57. RY*( 1) H 5 0.00050 0.57865 58. RY*( 1) H 6 0.00050 0.57865 59. RY*( 1) H 7 0.00040 0.64159 60. RY*( 1) H 8 0.00040 0.64159 61. RY*( 1) H 9 0.00040 0.64159 62. RY*( 1) H 10 0.00040 0.64159 63. BD*( 1) C 1 - C 2 0.00116 0.34377 64. BD*( 1) C 1 - C 4 0.00153 0.42311 65. BD*( 1) C 1 - H 9 0.00390 0.43873 66. BD*( 1) C 1 - H 10 0.00390 0.43873 67. BD*( 1) C 2 - C 3 0.00153 0.42311 68. BD*( 1) C 2 - H 7 0.00390 0.43873 69. BD*( 1) C 2 - H 8 0.00390 0.43873 70. BD*( 1) C 3 - C 4 0.00135 0.69301 71. BD*( 1) C 3 - H 6 0.01163 0.46858 72. BD*( 1) C 4 - H 5 0.01163 0.46858 ------------------------------- Total Lewis 13.87244 ( 99.0888%) Valence non-Lewis 0.11519 ( 0.8228%) Rydberg non-Lewis 0.01237 ( 0.0884%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-48\SP\UB3LYP\6-31G(d)\C4H6(3)\AVANAARTSEN\22-Apr-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C4H6\\0,3\C\C,1,1.56633638\C,2,1.517902039,1,85.71146524\C,1,1.5179 02039,2,85.71146524,3,0.,0\H,4,1.101832209,1,131.869506,2,180.,0\H,3,1 .101832209,2,131.869506,1,180.,0\H,2,1.115291278,1,114.4420581,4,112.7 502234,0\H,2,1.115291278,1,114.4420581,4,-112.7502234,0\H,1,1.11529127 8,2,114.4420581,3,112.7502234,0\H,1,1.115291278,2,114.4420581,3,-112.7 502234,0\\Version=ES64L-G16RevB.01\State=3-B2\HF=-155.8088883\S2=2.007 374\S2-1=0.\S2A=2.000029\RMSD=2.587e-09\Dipole=-0.1160595,0.,0.\Quadru pole=0.1539872,-0.0199495,-0.1340377,0.,0.,0.\PG=C02V [SGV(C4H2),X(H4) ]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 21:59:45 2019.