Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610665/Gau-32731.inp" -scrdir="/scratch/webmo-5066/610665/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32732. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N 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; ---- C6H2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. -1.21475 C 0. 0. -2.57463 C 0. 0. -3.79808 C 0. 0. -5.15796 C 0. 0. -6.37271 H 0. 0. -7.43921 H 0. 0. 1.0665 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 -1.214753 3 6 0 0.000000 0.000000 -2.574634 4 6 0 0.000000 0.000000 -3.798076 5 6 0 0.000000 0.000000 -5.157957 6 6 0 0.000000 0.000000 -6.372710 7 1 0 0.000000 0.000000 -7.439212 8 1 0 0.000000 0.000000 1.066502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214753 0.000000 3 C 2.574634 1.359881 0.000000 4 C 3.798076 2.583323 1.223442 0.000000 5 C 5.157957 3.943204 2.583323 1.359881 0.000000 6 C 6.372710 5.157957 3.798076 2.574634 1.214753 7 H 7.439212 6.224459 4.864578 3.641136 2.281255 8 H 1.066502 2.281255 3.641136 4.864578 6.224459 6 7 8 6 C 0.000000 7 H 1.066502 0.000000 8 H 7.439212 8.505714 0.000000 Stoichiometry C6H2 Framework group D*H[C*(HCCC.CCCH)] Deg. of freedom 4 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 3.186355 2 6 0 0.000000 0.000000 1.971602 3 6 0 0.000000 0.000000 0.611721 4 6 0 0.000000 0.000000 -0.611721 5 6 0 0.000000 0.000000 -1.971602 6 6 0 0.000000 0.000000 -3.186355 7 1 0 0.000000 0.000000 -4.252857 8 1 0 -0.000000 0.000000 4.252857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3216004 1.3216004 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 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 **** There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 26 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 143.4632357124 Hartrees. NAtoms= 8 NActive= 8 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= 94 RedAO= T EigKep= 1.27D-05 NBF= 26 3 9 9 3 26 9 9 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 9 9 3 26 9 9 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=11393307. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.640060218 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.22878 -10.22672 -10.22087 -10.22087 -10.21484 Alpha occ. eigenvalues -- -10.21484 -0.81904 -0.78448 -0.74134 -0.65692 Alpha occ. eigenvalues -- -0.59363 -0.53214 -0.52231 -0.37503 -0.37503 Alpha occ. eigenvalues -- -0.32152 -0.32152 -0.24515 -0.24515 Alpha virt. eigenvalues -- -0.05610 -0.05610 0.07368 0.07368 0.10548 Alpha virt. eigenvalues -- 0.10884 0.21693 0.21693 0.22629 0.29988 Alpha virt. eigenvalues -- 0.40678 0.41816 0.42433 0.43621 0.49133 Alpha virt. eigenvalues -- 0.49133 0.52484 0.52484 0.57944 0.57944 Alpha virt. eigenvalues -- 0.66286 0.66286 0.71422 0.72775 0.75113 Alpha virt. eigenvalues -- 0.75113 0.89758 0.89758 0.89787 0.96751 Alpha virt. eigenvalues -- 1.03175 1.03510 1.15809 1.23232 1.27819 Alpha virt. eigenvalues -- 1.27819 1.43404 1.43404 1.47757 1.50192 Alpha virt. eigenvalues -- 1.50192 1.54516 1.56136 1.56136 1.59224 Alpha virt. eigenvalues -- 1.59224 1.67889 1.80640 1.80640 1.82191 Alpha virt. eigenvalues -- 1.82191 1.93524 1.93901 1.93901 2.04121 Alpha virt. eigenvalues -- 2.04121 2.20145 2.22153 2.22153 2.22231 Alpha virt. eigenvalues -- 2.44532 2.67784 2.68804 2.68804 3.09752 Alpha virt. eigenvalues -- 3.20025 3.20025 3.39017 3.69090 4.03234 Alpha virt. eigenvalues -- 4.13031 4.23136 4.33030 4.99020 5.82118 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -10.22878 -10.22672 -10.22087 -10.22087 -10.21484 1 1 C 1S 0.00229 0.00384 0.13126 0.13117 0.68949 2 2S 0.00033 0.00044 0.00560 0.00548 0.03424 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00028 -0.00049 0.00069 0.00088 -0.00038 6 3S -0.00295 0.00912 0.00170 0.00936 -0.00893 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00183 -0.00384 -0.00164 -0.00505 0.00266 10 4XX -0.00005 -0.00006 -0.00154 -0.00151 -0.00705 11 4YY -0.00005 -0.00006 -0.00154 -0.00151 -0.00705 12 4ZZ 0.00031 0.00038 -0.00144 -0.00170 -0.00590 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02928 0.03966 0.68873 0.68825 -0.13202 17 2S 0.00113 0.00142 0.03402 0.03387 -0.00739 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00054 0.00064 -0.00035 -0.00050 -0.00048 21 3S 0.00312 0.01254 -0.00944 0.00031 0.00894 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00225 -0.01681 0.00104 -0.01225 0.00088 25 4XX -0.00049 -0.00066 -0.00713 -0.00710 0.00113 26 4YY -0.00049 -0.00066 -0.00713 -0.00710 0.00113 27 4ZZ -0.00146 -0.00176 -0.00525 -0.00447 0.00093 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 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70087 0.70114 -0.02957 -0.04029 0.00335 32 2S 0.03375 0.03553 -0.00159 -0.00276 0.00027 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00092 -0.00062 -0.00097 -0.00006 0.00019 36 3S -0.00246 -0.00027 0.00421 0.01797 -0.00274 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00025 -0.02484 0.00239 -0.02363 -0.00210 40 4XX -0.00740 -0.00701 0.00009 0.00019 0.00002 41 4YY -0.00740 -0.00701 0.00009 0.00019 0.00002 42 4ZZ -0.00562 -0.00454 -0.00063 -0.00183 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70087 -0.70114 -0.02957 0.04029 0.00335 47 2S 0.03375 -0.03553 -0.00159 0.00276 0.00027 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00092 -0.00062 0.00097 -0.00006 -0.00019 51 3S -0.00246 0.00027 0.00421 -0.01797 -0.00274 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 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0.62384 50 2PZ 0.80982 51 3S 0.95655 52 3PX 0.37225 53 3PY 0.37225 54 3PZ -0.75373 55 4XX -0.02650 56 4YY -0.02650 57 4ZZ 0.02157 58 4XY 0.00000 59 4XZ 0.01165 60 4YZ 0.01165 61 5 C 1S 1.99182 62 2S 0.69797 63 2PX 0.62675 64 2PY 0.62675 65 2PZ 0.81064 66 3S 0.82394 67 3PX 0.35708 68 3PY 0.35708 69 3PZ -0.85342 70 4XX -0.02663 71 4YY -0.02663 72 4ZZ 0.02002 73 4XY 0.00000 74 4XZ 0.01157 75 4YZ 0.01157 76 6 C 1S 1.99175 77 2S 0.70890 78 2PX 0.58983 79 2PY 0.58983 80 2PZ 0.81635 81 3S 1.00439 82 3PX 0.40091 83 3PY 0.40091 84 3PZ 0.62669 85 4XX -0.02626 86 4YY -0.02626 87 4ZZ 0.04021 88 4XY 0.00000 89 4XZ 0.00610 90 4YZ 0.00610 91 7 H 1S 0.50404 92 2S 0.25074 93 8 H 1S 0.50404 94 2S 0.25074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.434304 0.754155 -1.209809 -0.152544 -0.002817 -0.000024 2 C 0.754155 6.824230 -0.701057 -1.418378 -0.094927 -0.002817 3 C -1.209809 -0.701057 9.296083 -0.136029 -1.418378 -0.152544 4 C -0.152544 -1.418378 -0.136029 9.296083 -0.701057 -1.209809 5 C -0.002817 -0.094927 -1.418378 -0.701057 6.824230 0.754155 6 C -0.000024 -0.002817 -0.152544 -1.209809 0.754155 7.434304 7 H 0.000000 0.000002 0.000355 0.008633 0.067322 0.306168 8 H 0.306168 0.067322 0.008633 0.000355 0.000002 0.000000 7 8 1 C 0.000000 0.306168 2 C 0.000002 0.067322 3 C 0.000355 0.008633 4 C 0.008633 0.000355 5 C 0.067322 0.000002 6 C 0.306168 0.000000 7 H 0.372303 0.000000 8 H 0.000000 0.372303 Mulliken charges: 1 1 C -1.129434 2 C 0.571470 3 C 0.312746 4 C 0.312746 5 C 0.571470 6 C -1.129434 7 H 0.245217 8 H 0.245217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.884217 2 C 0.571470 3 C 0.312746 4 C 0.312746 5 C 0.571470 6 C -0.884217 Electronic spatial extent (au): = 809.0097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4101 YY= -34.4101 ZZ= -14.7598 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5501 YY= -6.5501 ZZ= 13.1002 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9539 YYYY= -34.9539 ZZZZ= -571.9098 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6513 XXZZ= -197.8969 YYZZ= -197.8969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.434632357124D+02 E-N=-8.186127574814D+02 KE= 2.273951052958D+02 Symmetry AG KE= 1.087377877020D+02 Symmetry B1G KE= 5.684546714200D-34 Symmetry B2G KE= 2.229782064545D+00 Symmetry B3G KE= 2.229782064545D+00 Symmetry AU KE= 7.373314358092D-34 Symmetry B1U KE= 1.050506834751D+02 Symmetry B2U KE= 4.573534994796D+00 Symmetry B3U KE= 4.573534994796D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -10.228780 15.861086 2 (SGU)--O -10.226716 15.891657 3 (SGG)--O -10.220874 15.871038 4 (SGU)--O -10.220873 15.872301 5 (SGG)--O -10.214835 15.882914 6 (SGU)--O -10.214835 15.883002 7 (SGG)--O -0.819035 1.811761 8 (SGU)--O -0.784479 1.837922 9 (SGG)--O -0.741335 1.909902 10 (SGU)--O -0.656917 1.723476 11 (SGG)--O -0.593630 1.642717 12 (SGU)--O -0.532141 1.316984 13 (SGG)--O -0.522306 1.389476 14 (PIU)--O -0.375026 1.063608 15 (PIU)--O -0.375026 1.063608 16 (PIG)--O -0.321516 1.114891 17 (PIG)--O -0.321516 1.114891 18 (PIU)--O -0.245145 1.223159 19 (PIU)--O -0.245145 1.223159 20 (PIG)--V -0.056102 1.292193 21 (PIG)--V -0.056102 1.292193 22 (PIU)--V 0.073678 1.474354 23 (PIU)--V 0.073678 1.474354 24 (SGU)--V 0.105483 1.130601 25 (SGG)--V 0.108837 1.079352 26 (PIG)--V 0.216931 1.875440 27 (PIG)--V 0.216931 1.875440 28 (SGU)--V 0.226286 2.654897 29 (SGG)--V 0.299882 2.347586 30 (SGU)--V 0.406777 1.376750 31 (SGG)--V 0.418162 1.392179 32 (SGG)--V 0.424332 1.385081 33 (SGU)--V 0.436210 1.653469 34 (PIU)--V 0.491328 1.825445 35 (PIU)--V 0.491328 1.825445 36 (PIG)--V 0.524841 1.924313 37 (PIG)--V 0.524841 1.924313 38 (PIU)--V 0.579439 2.002047 39 (PIU)--V 0.579439 2.002047 40 (PIG)--V 0.662863 2.184274 41 (PIG)--V 0.662863 2.184274 42 (SGU)--V 0.714217 1.847083 43 (SGG)--V 0.727750 1.915751 44 (PIU)--V 0.751129 2.228482 45 (PIU)--V 0.751129 2.228482 46 (PIG)--V 0.897582 2.321654 47 (PIG)--V 0.897582 2.321654 48 (SGG)--V 0.897867 2.485851 49 (SGU)--V 0.967511 2.125476 50 (SGG)--V 1.031746 2.053790 51 (SGU)--V 1.035101 3.304708 52 (SGG)--V 1.158089 3.951924 53 (SGU)--V 1.232323 4.529536 54 (PIU)--V 1.278189 2.559275 55 (PIU)--V 1.278189 2.559275 56 (DLTG)--V 1.434042 2.526237 57 (DLTG)--V 1.434042 2.526237 58 (SGU)--V 1.477573 2.599841 59 (DLTU)--V 1.501919 2.594478 60 (DLTU)--V 1.501919 2.594478 61 (SGG)--V 1.545161 2.570077 62 (PIG)--V 1.561361 2.790208 63 (PIG)--V 1.561361 2.790208 64 (DLTG)--V 1.592239 2.695275 65 (DLTG)--V 1.592239 2.695275 66 (SGU)--V 1.678887 2.835276 67 (DLTU)--V 1.806395 2.923556 68 (DLTU)--V 1.806395 2.923556 69 (PIU)--V 1.821915 3.157008 70 (PIU)--V 1.821915 3.157008 71 (SGG)--V 1.935245 3.009623 72 (DLTG)--V 1.939009 3.067700 73 (DLTG)--V 1.939009 3.067700 74 (DLTU)--V 2.041208 3.187411 75 (DLTU)--V 2.041208 3.187411 76 (SGU)--V 2.201449 3.393136 77 (PIG)--V 2.221528 3.642148 78 (PIG)--V 2.221528 3.642148 79 (SGG)--V 2.222309 3.847730 80 (SGU)--V 2.445316 4.489096 81 (SGG)--V 2.677840 5.140501 82 (PIU)--V 2.688035 4.138050 83 (PIU)--V 2.688035 4.138050 84 (SGU)--V 3.097521 5.983326 85 (PIG)--V 3.200249 4.664855 86 (PIG)--V 3.200249 4.664855 87 (SGG)--V 3.390171 6.817661 88 (SGU)--V 3.690903 7.776090 89 (SGG)--V 4.032341 9.930394 90 (SGU)--V 4.130314 9.896580 91 (SGG)--V 4.231355 10.070362 92 (SGU)--V 4.330297 10.141368 93 (SGG)--V 4.990204 10.260995 94 (SGU)--V 5.821178 10.803102 Total kinetic energy from orbitals= 2.273951052958D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H2 Storage needed: 26968 in NPA, 35705 in NBO ( 104857232 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99854 -10.07069 2 C 1 S Val( 2S) 1.01054 -0.16914 3 C 1 S Ryd( 3S) 0.00149 2.01756 4 C 1 S Ryd( 4S) 0.00022 2.51544 5 C 1 px Val( 2p) 0.96069 -0.10506 6 C 1 px Ryd( 3p) 0.00058 0.57175 7 C 1 py Val( 2p) 0.96069 -0.10506 8 C 1 py Ryd( 3p) 0.00058 0.57175 9 C 1 pz Val( 2p) 1.19833 0.03302 10 C 1 pz Ryd( 3p) 0.00083 1.33940 11 C 1 dxy Ryd( 3d) 0.00000 1.72310 12 C 1 dxz Ryd( 3d) 0.00072 2.00290 13 C 1 dyz Ryd( 3d) 0.00072 2.00290 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72310 15 C 1 dz2 Ryd( 3d) 0.00103 2.87011 16 C 2 S Cor( 1S) 1.99875 -10.06680 17 C 2 S Val( 2S) 0.87227 -0.08222 18 C 2 S Ryd( 3S) 0.00254 1.75442 19 C 2 S Ryd( 4S) 0.00013 3.01634 20 C 2 px Val( 2p) 1.03318 -0.09295 21 C 2 px Ryd( 3p) 0.00039 0.65943 22 C 2 py Val( 2p) 1.03318 -0.09295 23 C 2 py Ryd( 3p) 0.00039 0.65943 24 C 2 pz Val( 2p) 1.15766 0.02577 25 C 2 pz Ryd( 3p) 0.00282 1.79036 26 C 2 dxy Ryd( 3d) 0.00000 1.72032 27 C 2 dxz Ryd( 3d) 0.00091 2.17573 28 C 2 dyz Ryd( 3d) 0.00091 2.17573 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72032 30 C 2 dz2 Ryd( 3d) 0.00073 3.46215 31 C 3 S Cor( 1S) 1.99859 -10.07176 32 C 3 S Val( 2S) 0.85885 -0.07626 33 C 3 S Ryd( 3S) 0.00198 1.95808 34 C 3 S Ryd( 4S) 0.00017 2.53075 35 C 3 px Val( 2p) 1.00181 -0.08954 36 C 3 px Ryd( 3p) 0.00088 0.68799 37 C 3 py Val( 2p) 1.00181 -0.08954 38 C 3 py Ryd( 3p) 0.00088 0.68799 39 C 3 pz Val( 2p) 1.13758 0.04342 40 C 3 pz Ryd( 3p) 0.00197 2.12113 41 C 3 dxy Ryd( 3d) 0.00000 1.71398 42 C 3 dxz Ryd( 3d) 0.00085 2.17540 43 C 3 dyz Ryd( 3d) 0.00085 2.17540 44 C 3 dx2y2 Ryd( 3d) 0.00000 1.71398 45 C 3 dz2 Ryd( 3d) 0.00067 3.54048 46 C 4 S Cor( 1S) 1.99859 -10.07176 47 C 4 S Val( 2S) 0.85885 -0.07626 48 C 4 S Ryd( 3S) 0.00198 1.95808 49 C 4 S Ryd( 4S) 0.00017 2.53075 50 C 4 px Val( 2p) 1.00181 -0.08954 51 C 4 px Ryd( 3p) 0.00088 0.68799 52 C 4 py Val( 2p) 1.00181 -0.08954 53 C 4 py Ryd( 3p) 0.00088 0.68799 54 C 4 pz Val( 2p) 1.13758 0.04342 55 C 4 pz Ryd( 3p) 0.00197 2.12113 56 C 4 dxy Ryd( 3d) 0.00000 1.71398 57 C 4 dxz Ryd( 3d) 0.00085 2.17540 58 C 4 dyz Ryd( 3d) 0.00085 2.17540 59 C 4 dx2y2 Ryd( 3d) 0.00000 1.71398 60 C 4 dz2 Ryd( 3d) 0.00067 3.54048 61 C 5 S Cor( 1S) 1.99875 -10.06680 62 C 5 S Val( 2S) 0.87227 -0.08222 63 C 5 S Ryd( 3S) 0.00254 1.75442 64 C 5 S Ryd( 4S) 0.00013 3.01634 65 C 5 px Val( 2p) 1.03318 -0.09295 66 C 5 px Ryd( 3p) 0.00039 0.65943 67 C 5 py Val( 2p) 1.03318 -0.09295 68 C 5 py Ryd( 3p) 0.00039 0.65943 69 C 5 pz Val( 2p) 1.15766 0.02577 70 C 5 pz Ryd( 3p) 0.00282 1.79036 71 C 5 dxy Ryd( 3d) 0.00000 1.72032 72 C 5 dxz Ryd( 3d) 0.00091 2.17573 73 C 5 dyz Ryd( 3d) 0.00091 2.17573 74 C 5 dx2y2 Ryd( 3d) 0.00000 1.72032 75 C 5 dz2 Ryd( 3d) 0.00073 3.46215 76 C 6 S Cor( 1S) 1.99854 -10.07069 77 C 6 S Val( 2S) 1.01054 -0.16914 78 C 6 S Ryd( 3S) 0.00149 2.01756 79 C 6 S Ryd( 4S) 0.00022 2.51544 80 C 6 px Val( 2p) 0.96069 -0.10506 81 C 6 px Ryd( 3p) 0.00058 0.57175 82 C 6 py Val( 2p) 0.96069 -0.10506 83 C 6 py Ryd( 3p) 0.00058 0.57175 84 C 6 pz Val( 2p) 1.19833 0.03302 85 C 6 pz Ryd( 3p) 0.00083 1.33940 86 C 6 dxy Ryd( 3d) 0.00000 1.72310 87 C 6 dxz Ryd( 3d) 0.00072 2.00290 88 C 6 dyz Ryd( 3d) 0.00072 2.00290 89 C 6 dx2y2 Ryd( 3d) 0.00000 1.72310 90 C 6 dz2 Ryd( 3d) 0.00103 2.87011 91 H 7 S Val( 1S) 0.75374 0.07805 92 H 7 S Ryd( 2S) 0.00056 0.49635 93 H 8 S Val( 1S) 0.75374 0.07805 94 H 8 S Ryd( 2S) 0.00056 0.49635 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.13495 1.99854 4.13025 0.00616 6.13495 C 2 -0.10384 1.99875 4.09628 0.00881 6.10384 C 3 -0.00690 1.99859 4.00006 0.00826 6.00690 C 4 -0.00690 1.99859 4.00006 0.00826 6.00690 C 5 -0.10384 1.99875 4.09628 0.00881 6.10384 C 6 -0.13495 1.99854 4.13025 0.00616 6.13495 H 7 0.24569 0.00000 0.75374 0.00056 0.75431 H 8 0.24569 0.00000 0.75374 0.00056 0.75431 ======================================================================= * Total * 0.00000 11.99174 25.96066 0.04760 38.00000 Natural Population -------------------------------------------------------- Core 11.99174 ( 99.9312% of 12) Valence 25.96066 ( 99.8487% of 26) Natural Minimal Basis 37.95240 ( 99.8747% of 38) Natural Rydberg Basis 0.04760 ( 0.1253% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.12) C 2 [core]2S( 0.87)2p( 3.22) C 3 [core]2S( 0.86)2p( 3.14) C 4 [core]2S( 0.86)2p( 3.14) C 5 [core]2S( 0.87)2p( 3.22) C 6 [core]2S( 1.01)2p( 3.12) H 7 1S( 0.75) H 8 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 35.55014 2.44986 6 11 0 2 2 2 1.45 2(2) 1.90 35.55014 2.44986 6 11 0 2 2 2 1.45 3(1) 1.80 37.27333 0.72667 6 13 0 0 0 2 0.25 4(2) 1.80 37.27333 0.72667 6 13 0 0 0 2 0.25 5(1) 1.70 37.27333 0.72667 6 13 0 0 0 2 0.25 6(2) 1.70 37.27333 0.72667 6 13 0 0 0 2 0.25 7(1) 1.60 37.27333 0.72667 6 13 0 0 0 2 0.25 8(2) 1.60 37.27333 0.72667 6 13 0 0 0 2 0.25 9(1) 1.50 37.27333 0.72667 6 13 0 0 0 2 0.25 10(2) 1.50 37.27333 0.72667 6 13 0 0 0 2 0.25 11(1) 1.80 37.27333 0.72667 6 13 0 0 0 2 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 11.99178 ( 99.931% of 12) Valence Lewis 25.28155 ( 97.237% of 26) ================== ============================ Total Lewis 37.27333 ( 98.088% of 38) ----------------------------------------------------- Valence non-Lewis 0.69018 ( 1.816% of 38) Rydberg non-Lewis 0.03649 ( 0.096% of 38) ================== ============================ Total non-Lewis 0.72667 ( 1.912% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98429) BD ( 1) C 1 - C 2 ( 48.48%) 0.6962* C 1 s( 51.24%)p 0.95( 48.71%)d 0.00( 0.05%) -0.0001 0.7156 -0.0182 0.0054 0.0000 0.0000 0.0000 0.0000 -0.6978 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0225 ( 51.52%) 0.7178* C 2 s( 52.96%)p 0.89( 47.01%)d 0.00( 0.03%) -0.0003 0.7276 -0.0121 0.0005 0.0000 0.0000 0.0000 0.0000 0.6856 0.0077 0.0000 0.0000 0.0000 0.0000 0.0182 2. (1.91900) BD ( 2) C 1 - C 2 ( 48.05%) 0.6932* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0000 0.0000 0.0000 ( 51.95%) 0.7208* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.0000 3. (1.91900) BD ( 3) C 1 - C 2 ( 48.05%) 0.6932* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0000 0.0000 ( 51.95%) 0.7208* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0006 0.0000 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 4. (1.99022) BD ( 1) C 1 - H 8 ( 62.26%) 0.7890* C 1 s( 48.69%)p 1.05( 51.26%)d 0.00( 0.05%) -0.0006 0.6977 0.0105 -0.0048 0.0000 0.0000 0.0000 0.0000 0.7159 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0218 ( 37.74%) 0.6143* H 8 s(100.00%) 1.0000 0.0024 5. (1.97630) BD ( 1) C 2 - C 3 ( 50.06%) 0.7075* C 2 s( 46.97%)p 1.13( 52.99%)d 0.00( 0.04%) -0.0003 0.6853 0.0068 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.7279 0.0097 0.0000 0.0000 0.0000 0.0000 0.0210 ( 49.94%) 0.7067* C 3 s( 47.65%)p 1.10( 52.31%)d 0.00( 0.04%) -0.0004 0.6903 -0.0004 -0.0038 0.0000 0.0000 0.0000 0.0000 0.7232 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0193 6. (1.97661) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 52.28%)p 0.91( 47.68%)d 0.00( 0.03%) -0.0003 0.7230 -0.0076 0.0035 0.0000 0.0000 0.0000 0.0000 -0.6905 0.0041 0.0000 0.0000 0.0000 0.0000 0.0185 ( 50.00%) 0.7071* C 4 s( 52.28%)p 0.91( 47.68%)d 0.00( 0.03%) -0.0003 0.7230 -0.0076 0.0035 0.0000 0.0000 0.0000 0.0000 0.6905 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0185 7. (1.86366) BD ( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 0.0000 8. (1.86366) BD ( 3) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 9. (1.97630) BD ( 1) C 4 - C 5 ( 49.94%) 0.7067* C 4 s( 47.65%)p 1.10( 52.31%)d 0.00( 0.04%) -0.0004 0.6903 -0.0004 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.7232 0.0087 0.0000 0.0000 0.0000 0.0000 0.0193 ( 50.06%) 0.7075* C 5 s( 46.97%)p 1.13( 52.99%)d 0.00( 0.04%) -0.0003 0.6853 0.0068 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7279 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0210 10. (1.98429) BD ( 1) C 5 - C 6 ( 51.52%) 0.7178* C 5 s( 52.96%)p 0.89( 47.01%)d 0.00( 0.03%) -0.0003 0.7276 -0.0121 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6856 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0182 ( 48.48%) 0.6962* C 6 s( 51.24%)p 0.95( 48.71%)d 0.00( 0.05%) -0.0001 0.7156 -0.0182 0.0054 0.0000 0.0000 0.0000 0.0000 0.6978 0.0096 0.0000 0.0000 0.0000 0.0000 0.0225 11. (1.91900) BD ( 2) C 5 - C 6 ( 51.95%) 0.7208* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 ( 48.05%) 0.6932* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0059 0.0000 0.0000 0.0000 0.0000 0.0279 0.0000 0.0000 12. (1.91900) BD ( 3) C 5 - C 6 ( 51.95%) 0.7208* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 ( 48.05%) 0.6932* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0279 0.0000 0.0000 0.0000 13. (1.99022) BD ( 1) C 6 - H 7 ( 62.26%) 0.7890* C 6 s( 48.69%)p 1.05( 51.26%)d 0.00( 0.05%) 0.0006 -0.6977 -0.0105 0.0048 0.0000 0.0000 0.0000 0.0000 0.7159 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0218 ( 37.74%) 0.6143* H 7 s(100.00%) -1.0000 -0.0024 14. (1.99855) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99875) CR ( 1) C 2 s(100.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99859) CR ( 1) C 3 s(100.00%) 1.0000 0.0005 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99859) CR ( 1) C 4 s(100.00%) 1.0000 0.0005 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99875) CR ( 1) C 5 s(100.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99855) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00192) RY*( 1) C 1 s( 61.85%)p 0.61( 37.91%)d 0.00( 0.24%) -0.0000 0.0099 0.7759 0.1282 0.0000 0.0000 0.0000 0.0000 -0.0160 0.6155 0.0000 0.0000 0.0000 0.0000 0.0491 21. (0.00061) RY*( 2) C 1 s( 0.00%)p 1.00( 97.98%)d 0.02( 2.02%) 0.0000 0.0000 0.0000 0.0000 -0.0098 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1421 0.0000 0.0000 0.0000 22. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 97.98%)d 0.02( 2.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.9898 0.0000 0.0000 0.0000 0.0000 -0.1421 0.0000 0.0000 23. (0.00014) RY*( 4) C 1 s( 92.36%)p 0.08( 7.42%)d 0.00( 0.21%) 0.0000 0.0020 -0.3600 0.8911 0.0000 0.0000 0.0000 0.0000 0.0131 0.2722 0.0000 0.0000 0.0000 0.0000 -0.0461 24. (0.00005) RY*( 5) C 1 s( 36.40%)p 1.26( 45.96%)d 0.48( 17.64%) 25. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 2.10%)d46.66( 97.90%) 27. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 2.10%)d46.66( 97.90%) 28. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00001) RY*(10) C 1 s( 9.45%)p 0.93( 8.74%)d 8.66( 81.81%) 30. (0.00307) RY*( 1) C 2 s( 38.06%)p 1.63( 61.88%)d 0.00( 0.06%) -0.0000 0.0115 0.6163 0.0246 -0.0000 -0.0000 -0.0000 -0.0000 0.0068 -0.7866 -0.0000 -0.0000 -0.0000 -0.0000 0.0238 31. (0.00196) RY*( 2) C 2 s( 61.34%)p 0.62( 37.89%)d 0.01( 0.77%) 0.0000 -0.0068 0.7829 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0117 0.6155 0.0000 0.0000 0.0000 0.0000 0.0876 32. (0.00110) RY*( 3) C 2 s( 0.00%)p 1.00( 33.46%)d 1.99( 66.54%) 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.5782 0.0000 0.0000 0.0000 0.0000 0.0000 0.8157 0.0000 0.0000 0.0000 33. (0.00110) RY*( 4) C 2 s( 0.00%)p 1.00( 33.46%)d 1.99( 66.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.5782 0.0000 0.0000 0.0000 0.0000 0.8157 0.0000 0.0000 34. (0.00013) RY*( 5) C 2 s( 99.37%)p 0.00( 0.12%)d 0.01( 0.51%) -0.0000 0.0016 0.0066 0.9968 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0342 0.0000 0.0000 0.0000 0.0000 -0.0713 35. (0.00002) RY*( 6) C 2 s( 0.00%)p 1.00( 66.58%)d 0.50( 33.42%) 36. (0.00002) RY*( 7) C 2 s( 0.00%)p 1.00( 66.58%)d 0.50( 33.42%) 37. (0.00001) RY*( 8) C 2 s( 1.30%)p 0.09( 0.11%)d75.94( 98.59%) 38. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(10) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00220) RY*( 1) C 3 s( 66.79%)p 0.49( 32.78%)d 0.01( 0.44%) 0.0000 0.0047 0.8135 0.0774 0.0000 0.0000 0.0000 0.0000 0.0015 0.5725 0.0000 0.0000 0.0000 0.0000 0.0660 41. (0.00160) RY*( 2) C 3 s( 34.42%)p 1.89( 65.20%)d 0.01( 0.38%) -0.0000 -0.0007 0.5745 -0.1189 -0.0000 -0.0000 -0.0000 -0.0000 -0.0109 -0.8074 -0.0000 -0.0000 -0.0000 -0.0000 0.0613 42. (0.00123) RY*( 3) C 3 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.7480 0.0000 0.0000 0.0000 0.0000 0.6637 0.0000 0.0000 43. (0.00123) RY*( 4) C 3 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 0.0000 0.0068 0.7480 0.0000 0.0000 0.0000 0.0000 0.0000 0.6637 0.0000 0.0000 0.0000 44. (0.00028) RY*( 5) C 3 s( 0.00%)p 1.00( 44.09%)d 1.27( 55.91%) 0.0000 0.0000 0.0000 0.0000 0.0196 -0.6637 0.0000 0.0000 0.0000 0.0000 0.0000 0.7478 0.0000 0.0000 0.0000 45. (0.00028) RY*( 6) C 3 s( 0.00%)p 1.00( 44.09%)d 1.27( 55.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 -0.6637 0.0000 0.0000 0.0000 0.0000 0.7478 0.0000 0.0000 46. (0.00010) RY*( 7) C 3 s( 97.04%)p 0.02( 2.03%)d 0.01( 0.93%) 47. (0.00001) RY*( 8) C 3 s( 1.81%)p 0.00( 0.00%)d54.14( 98.19%) 48. (0.00000) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(10) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00220) RY*( 1) C 4 s( 66.79%)p 0.49( 32.78%)d 0.01( 0.44%) 0.0000 0.0047 0.8135 0.0774 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.5725 0.0000 0.0000 0.0000 0.0000 0.0660 51. (0.00160) RY*( 2) C 4 s( 34.42%)p 1.89( 65.20%)d 0.01( 0.38%) -0.0000 -0.0007 0.5745 -0.1189 0.0000 0.0000 0.0000 0.0000 0.0109 0.8074 0.0000 0.0000 0.0000 0.0000 0.0613 52. (0.00123) RY*( 3) C 4 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.7480 0.0000 0.0000 0.0000 0.0000 -0.6637 0.0000 0.0000 53. (0.00123) RY*( 4) C 4 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 0.0000 0.0068 0.7480 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6637 0.0000 0.0000 0.0000 54. (0.00028) RY*( 5) C 4 s( 0.00%)p 1.00( 44.09%)d 1.27( 55.91%) 0.0000 0.0000 0.0000 0.0000 -0.0196 0.6637 0.0000 0.0000 0.0000 0.0000 0.0000 0.7478 0.0000 0.0000 0.0000 55. (0.00028) RY*( 6) C 4 s( 0.00%)p 1.00( 44.09%)d 1.27( 55.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.6637 0.0000 0.0000 0.0000 0.0000 0.7478 0.0000 0.0000 56. (0.00010) RY*( 7) C 4 s( 97.04%)p 0.02( 2.03%)d 0.01( 0.93%) 57. (0.00001) RY*( 8) C 4 s( 1.81%)p 0.00( 0.00%)d54.14( 98.19%) 58. (0.00000) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*(10) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00307) RY*( 1) C 5 s( 38.06%)p 1.63( 61.88%)d 0.00( 0.06%) -0.0000 0.0115 0.6163 0.0246 0.0000 0.0000 0.0000 0.0000 -0.0068 0.7866 0.0000 0.0000 0.0000 0.0000 0.0238 61. (0.00196) RY*( 2) C 5 s( 61.34%)p 0.62( 37.89%)d 0.01( 0.77%) 0.0000 -0.0068 0.7829 -0.0200 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.6155 0.0000 0.0000 0.0000 0.0000 0.0876 62. (0.00110) RY*( 3) C 5 s( 0.00%)p 1.00( 33.46%)d 1.99( 66.54%) 0.0000 0.0000 0.0000 0.0000 0.0150 0.5782 0.0000 0.0000 0.0000 0.0000 0.0000 0.8157 0.0000 0.0000 0.0000 63. (0.00110) RY*( 4) C 5 s( 0.00%)p 1.00( 33.46%)d 1.99( 66.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 0.5782 0.0000 0.0000 0.0000 0.0000 0.8157 0.0000 0.0000 64. (0.00013) RY*( 5) C 5 s( 99.37%)p 0.00( 0.12%)d 0.01( 0.51%) -0.0000 0.0016 0.0066 0.9968 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0342 0.0000 0.0000 0.0000 0.0000 -0.0713 65. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 66.58%)d 0.50( 33.42%) 66. (0.00002) RY*( 7) C 5 s( 0.00%)p 1.00( 66.58%)d 0.50( 33.42%) 67. (0.00001) RY*( 8) C 5 s( 1.30%)p 0.09( 0.11%)d75.94( 98.59%) 68. (0.00000) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*(10) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 70. (0.00192) RY*( 1) C 6 s( 61.85%)p 0.61( 37.91%)d 0.00( 0.24%) -0.0000 0.0099 0.7759 0.1282 0.0000 0.0000 0.0000 0.0000 0.0160 -0.6155 0.0000 0.0000 0.0000 0.0000 0.0491 71. (0.00061) RY*( 2) C 6 s( 0.00%)p 1.00( 97.98%)d 0.02( 2.02%) 0.0000 0.0000 0.0000 0.0000 -0.0098 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.1421 0.0000 0.0000 0.0000 72. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 97.98%)d 0.02( 2.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.9898 0.0000 0.0000 0.0000 0.0000 0.1421 0.0000 0.0000 73. (0.00014) RY*( 4) C 6 s( 92.36%)p 0.08( 7.42%)d 0.00( 0.21%) 0.0000 0.0020 -0.3600 0.8911 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.2722 0.0000 0.0000 0.0000 0.0000 -0.0461 74. (0.00005) RY*( 5) C 6 s( 36.40%)p 1.26( 45.96%)d 0.48( 17.64%) 75. (0.00000) RY*( 6) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00000) RY*( 7) C 6 s( 0.00%)p 1.00( 2.10%)d46.66( 97.90%) 77. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 2.10%)d46.66( 97.90%) 78. (0.00000) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 79. (0.00001) RY*(10) C 6 s( 9.45%)p 0.93( 8.74%)d 8.66( 81.81%) 80. (0.00057) RY*( 1) H 7 s(100.00%) -0.0024 1.0000 81. (0.00057) RY*( 1) H 8 s(100.00%) -0.0024 1.0000 82. (0.01509) BD*( 1) C 1 - C 2 ( 51.52%) 0.7178* C 1 s( 51.24%)p 0.95( 48.71%)d 0.00( 0.05%) -0.0001 0.7156 -0.0182 0.0054 0.0000 0.0000 0.0000 0.0000 -0.6978 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0225 ( 48.48%) -0.6962* C 2 s( 52.96%)p 0.89( 47.01%)d 0.00( 0.03%) -0.0003 0.7276 -0.0121 0.0005 0.0000 0.0000 0.0000 0.0000 0.6856 0.0077 0.0000 0.0000 0.0000 0.0000 0.0182 83. (0.07572) BD*( 2) C 1 - C 2 ( 51.95%) 0.7208* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0000 0.0000 0.0000 ( 48.05%) -0.6932* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.0000 84. (0.07572) BD*( 3) C 1 - C 2 ( 51.95%) 0.7208* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0000 0.0000 ( 48.05%) -0.6932* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0006 0.0000 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 85. (0.00416) BD*( 1) C 1 - H 8 ( 37.74%) 0.6143* C 1 s( 48.69%)p 1.05( 51.26%)d 0.00( 0.05%) 0.0006 -0.6977 -0.0105 0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.7159 0.0065 -0.0000 -0.0000 -0.0000 -0.0000 -0.0218 ( 62.26%) -0.7890* H 8 s(100.00%) -1.0000 -0.0024 86. (0.02386) BD*( 1) C 2 - C 3 ( 49.94%) 0.7067* C 2 s( 46.97%)p 1.13( 52.99%)d 0.00( 0.04%) 0.0003 -0.6853 -0.0068 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.7279 -0.0097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0210 ( 50.06%) -0.7075* C 3 s( 47.65%)p 1.10( 52.31%)d 0.00( 0.04%) 0.0004 -0.6903 0.0004 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.7232 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 -0.0193 87. (0.02026) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 52.28%)p 0.91( 47.68%)d 0.00( 0.03%) -0.0003 0.7230 -0.0076 0.0035 0.0000 0.0000 0.0000 0.0000 -0.6905 0.0041 0.0000 0.0000 0.0000 0.0000 0.0185 ( 50.00%) -0.7071* C 4 s( 52.28%)p 0.91( 47.68%)d 0.00( 0.03%) -0.0003 0.7230 -0.0076 0.0035 0.0000 0.0000 0.0000 0.0000 0.6905 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0185 88. (0.14041) BD*( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 0.0000 89. (0.14041) BD*( 3) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 90. (0.02386) BD*( 1) C 4 - C 5 ( 50.06%) 0.7075* C 4 s( 47.65%)p 1.10( 52.31%)d 0.00( 0.04%) -0.0004 0.6903 -0.0004 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.7232 0.0087 0.0000 0.0000 0.0000 0.0000 0.0193 ( 49.94%) -0.7067* C 5 s( 46.97%)p 1.13( 52.99%)d 0.00( 0.04%) -0.0003 0.6853 0.0068 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7279 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0210 91. (0.01509) BD*( 1) C 5 - C 6 ( 48.48%) 0.6962* C 5 s( 52.96%)p 0.89( 47.01%)d 0.00( 0.03%) 0.0003 -0.7276 0.0121 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.6856 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 ( 51.52%) -0.7178* C 6 s( 51.24%)p 0.95( 48.71%)d 0.00( 0.05%) 0.0001 -0.7156 0.0182 -0.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.6978 -0.0096 -0.0000 -0.0000 -0.0000 -0.0000 -0.0225 92. (0.07572) BD*( 2) C 5 - C 6 ( 48.05%) 0.6932* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 -0.0000 -0.0000 ( 51.95%) -0.7208* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0279 -0.0000 -0.0000 93. (0.07572) BD*( 3) C 5 - C 6 ( 48.05%) 0.6932* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 -0.0000 -0.0000 -0.0000 ( 51.95%) -0.7208* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0279 -0.0000 -0.0000 -0.0000 94. (0.00416) BD*( 1) C 6 - H 7 ( 37.74%) 0.6143* C 6 s( 48.69%)p 1.05( 51.26%)d 0.00( 0.05%) -0.0006 0.6977 0.0105 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.7159 0.0065 -0.0000 -0.0000 -0.0000 -0.0000 0.0218 ( 62.26%) -0.7890* H 7 s(100.00%) 1.0000 0.0024 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. BD ( 2) C 3 - C 4 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 3) C 3 - C 4 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 11. BD ( 2) C 5 - C 6 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 12. BD ( 3) C 5 - C 6 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 88. BD*( 2) C 3 - C 4 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 89. BD*( 3) C 3 - C 4 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 41. RY*( 2) C 3 2.11 2.96 0.071 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) C 1 - H 8 2.40 1.34 0.051 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 2 - C 3 11.86 1.51 0.120 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 3 - C 4 3.82 1.80 0.074 2. BD ( 2) C 1 - C 2 / 43. RY*( 4) C 3 1.50 1.64 0.045 2. BD ( 2) C 1 - C 2 / 83. BD*( 2) C 1 - C 2 0.50 0.40 0.013 2. BD ( 2) C 1 - C 2 / 88. BD*( 2) C 3 - C 4 16.98 0.41 0.076 3. BD ( 3) C 1 - C 2 / 42. RY*( 3) C 3 1.50 1.64 0.045 3. BD ( 3) C 1 - C 2 / 84. BD*( 3) C 1 - C 2 0.50 0.40 0.013 3. BD ( 3) C 1 - C 2 / 89. BD*( 3) C 3 - C 4 16.98 0.41 0.076 4. BD ( 1) C 1 - H 8 / 30. RY*( 1) C 2 3.70 2.22 0.081 4. BD ( 1) C 1 - H 8 / 82. BD*( 1) C 1 - C 2 5.91 1.59 0.087 4. BD ( 1) C 1 - H 8 / 86. BD*( 1) C 2 - C 3 6.31 1.26 0.080 5. BD ( 1) C 2 - C 3 / 20. RY*( 1) C 1 2.38 2.96 0.075 5. BD ( 1) C 2 - C 3 / 40. RY*( 1) C 3 0.53 2.90 0.035 5. BD ( 1) C 2 - C 3 / 50. RY*( 1) C 4 2.77 2.90 0.080 5. BD ( 1) C 2 - C 3 / 82. BD*( 1) C 1 - C 2 13.32 1.76 0.137 5. BD ( 1) C 2 - C 3 / 85. BD*( 1) C 1 - H 8 2.96 1.26 0.055 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 3 - C 4 12.82 1.72 0.133 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 4 - C 5 4.38 1.43 0.071 6. BD ( 1) C 3 - C 4 / 31. RY*( 2) C 2 2.54 2.87 0.077 6. BD ( 1) C 3 - C 4 / 41. RY*( 2) C 3 0.51 2.96 0.035 6. BD ( 1) C 3 - C 4 / 51. RY*( 2) C 4 0.51 2.96 0.035 6. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 5 2.54 2.87 0.077 6. BD ( 1) C 3 - C 4 / 82. BD*( 1) C 1 - C 2 3.37 1.84 0.070 6. BD ( 1) C 3 - C 4 / 86. BD*( 1) C 2 - C 3 10.34 1.50 0.111 6. BD ( 1) C 3 - C 4 / 90. BD*( 1) C 4 - C 5 10.34 1.50 0.111 6. BD ( 1) C 3 - C 4 / 91. BD*( 1) C 5 - C 6 3.37 1.84 0.070 7. BD ( 2) C 3 - C 4 / 32. RY*( 3) C 2 1.08 1.95 0.042 7. BD ( 2) C 3 - C 4 / 62. RY*( 3) C 5 1.08 1.95 0.042 7. BD ( 2) C 3 - C 4 / 83. BD*( 2) C 1 - C 2 16.72 0.39 0.074 7. BD ( 2) C 3 - C 4 / 93. BD*( 3) C 5 - C 6 16.72 0.39 0.074 8. BD ( 3) C 3 - C 4 / 33. RY*( 4) C 2 1.08 1.95 0.042 8. BD ( 3) C 3 - C 4 / 63. RY*( 4) C 5 1.08 1.95 0.042 8. BD ( 3) C 3 - C 4 / 84. BD*( 3) C 1 - C 2 16.72 0.39 0.074 8. BD ( 3) C 3 - C 4 / 92. BD*( 2) C 5 - C 6 16.72 0.39 0.074 9. BD ( 1) C 4 - C 5 / 40. RY*( 1) C 3 2.77 2.90 0.080 9. BD ( 1) C 4 - C 5 / 50. RY*( 1) C 4 0.53 2.90 0.035 9. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 6 2.38 2.96 0.075 9. BD ( 1) C 4 - C 5 / 86. BD*( 1) C 2 - C 3 4.38 1.43 0.071 9. BD ( 1) C 4 - C 5 / 87. BD*( 1) C 3 - C 4 12.82 1.72 0.133 9. BD ( 1) C 4 - C 5 / 91. BD*( 1) C 5 - C 6 13.32 1.76 0.137 9. BD ( 1) C 4 - C 5 / 94. BD*( 1) C 6 - H 7 2.96 1.26 0.055 10. BD ( 1) C 5 - C 6 / 51. RY*( 2) C 4 2.11 2.96 0.071 10. BD ( 1) C 5 - C 6 / 87. BD*( 1) C 3 - C 4 3.82 1.80 0.074 10. BD ( 1) C 5 - C 6 / 90. BD*( 1) C 4 - C 5 11.86 1.51 0.120 10. BD ( 1) C 5 - C 6 / 94. BD*( 1) C 6 - H 7 2.40 1.34 0.051 11. BD ( 2) C 5 - C 6 / 52. RY*( 3) C 4 1.50 1.64 0.045 11. BD ( 2) C 5 - C 6 / 89. BD*( 3) C 3 - C 4 16.98 0.41 0.076 11. BD ( 2) C 5 - C 6 / 92. BD*( 2) C 5 - C 6 0.50 0.40 0.013 12. BD ( 3) C 5 - C 6 / 53. RY*( 4) C 4 1.50 1.64 0.045 12. BD ( 3) C 5 - C 6 / 88. BD*( 2) C 3 - C 4 16.98 0.41 0.076 12. BD ( 3) C 5 - C 6 / 93. BD*( 3) C 5 - C 6 0.50 0.40 0.013 13. BD ( 1) C 6 - H 7 / 60. RY*( 1) C 5 3.70 2.22 0.081 13. BD ( 1) C 6 - H 7 / 90. BD*( 1) C 4 - C 5 6.31 1.26 0.080 13. BD ( 1) C 6 - H 7 / 91. BD*( 1) C 5 - C 6 5.91 1.59 0.087 14. CR ( 1) C 1 / 30. RY*( 1) C 2 4.26 11.68 0.199 14. CR ( 1) C 1 / 81. RY*( 1) H 8 0.83 10.57 0.083 14. CR ( 1) C 1 / 82. BD*( 1) C 1 - C 2 2.13 11.05 0.137 14. CR ( 1) C 1 / 85. BD*( 1) C 1 - H 8 1.15 10.55 0.098 14. CR ( 1) C 1 / 86. BD*( 1) C 2 - C 3 7.36 10.72 0.252 15. CR ( 1) C 2 / 20. RY*( 1) C 1 2.21 12.24 0.147 15. CR ( 1) C 2 / 41. RY*( 2) C 3 1.65 12.17 0.126 15. CR ( 1) C 2 / 82. BD*( 1) C 1 - C 2 1.83 11.05 0.127 15. CR ( 1) C 2 / 85. BD*( 1) C 1 - H 8 4.05 10.54 0.185 15. CR ( 1) C 2 / 87. BD*( 1) C 3 - C 4 4.24 11.00 0.194 16. CR ( 1) C 3 / 31. RY*( 2) C 2 1.43 12.09 0.117 16. CR ( 1) C 3 / 50. RY*( 1) C 4 2.70 12.19 0.162 16. CR ( 1) C 3 / 82. BD*( 1) C 1 - C 2 4.24 11.05 0.194 16. CR ( 1) C 3 / 87. BD*( 1) C 3 - C 4 1.54 11.01 0.117 16. CR ( 1) C 3 / 90. BD*( 1) C 4 - C 5 6.41 10.72 0.235 17. CR ( 1) C 4 / 40. RY*( 1) C 3 2.70 12.19 0.162 17. CR ( 1) C 4 / 61. RY*( 2) C 5 1.43 12.09 0.117 17. CR ( 1) C 4 / 86. BD*( 1) C 2 - C 3 6.41 10.72 0.235 17. CR ( 1) C 4 / 87. BD*( 1) C 3 - C 4 1.54 11.01 0.117 17. CR ( 1) C 4 / 91. BD*( 1) C 5 - C 6 4.24 11.05 0.194 18. CR ( 1) C 5 / 51. RY*( 2) C 4 1.65 12.17 0.126 18. CR ( 1) C 5 / 70. RY*( 1) C 6 2.21 12.24 0.147 18. CR ( 1) C 5 / 87. BD*( 1) C 3 - C 4 4.24 11.00 0.194 18. CR ( 1) C 5 / 91. BD*( 1) C 5 - C 6 1.83 11.05 0.127 18. CR ( 1) C 5 / 94. BD*( 1) C 6 - H 7 4.05 10.54 0.185 19. CR ( 1) C 6 / 60. RY*( 1) C 5 4.26 11.68 0.199 19. CR ( 1) C 6 / 80. RY*( 1) H 7 0.83 10.57 0.083 19. CR ( 1) C 6 / 90. BD*( 1) C 4 - C 5 7.36 10.72 0.252 19. CR ( 1) C 6 / 91. BD*( 1) C 5 - C 6 2.13 11.05 0.137 19. CR ( 1) C 6 / 94. BD*( 1) C 6 - H 7 1.15 10.55 0.098 88. BD*( 2) C 3 - C 4 / 44. RY*( 5) C 3 1.17 1.40 0.136 88. BD*( 2) C 3 - C 4 / 54. RY*( 5) C 4 1.17 1.40 0.136 89. BD*( 3) C 3 - C 4 / 45. RY*( 6) C 3 1.17 1.40 0.136 89. BD*( 3) C 3 - C 4 / 55. RY*( 6) C 4 1.17 1.40 0.136 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H2) 1. BD ( 1) C 1 - C 2 1.98429 -0.86375 86(g),87(v),85(g),41(v) 2. BD ( 2) C 1 - C 2 1.91900 -0.29443 88(v),43(v) 3. BD ( 3) C 1 - C 2 1.91900 -0.29443 89(v),42(v) 4. BD ( 1) C 1 - H 8 1.99022 -0.61057 86(v),82(g),30(v) 5. BD ( 1) C 2 - C 3 1.97630 -0.78332 82(g),87(g),90(v),85(v) 50(v),20(v),40(g) 6. BD ( 1) C 3 - C 4 1.97661 -0.85747 86(g),90(g),82(v),91(v) 31(v),61(v),41(g),51(g) 7. BD ( 2) C 3 - C 4 1.86366 -0.29187 83(v),93(v),32(v),62(v) 8. BD ( 3) C 3 - C 4 1.86366 -0.29187 84(v),92(v),33(v),63(v) 9. BD ( 1) C 4 - C 5 1.97630 -0.78332 91(g),87(g),86(v),94(v) 40(v),70(v),50(g) 10. BD ( 1) C 5 - C 6 1.98429 -0.86375 90(g),87(v),94(g),51(v) 11. BD ( 2) C 5 - C 6 1.91900 -0.29443 89(v),52(v) 12. BD ( 3) C 5 - C 6 1.91900 -0.29443 88(v),53(v) 13. BD ( 1) C 6 - H 7 1.99022 -0.61057 90(v),91(g),60(v) 14. CR ( 1) C 1 1.99855 -10.07150 86(v),30(v),82(g),85(g) 81(v) 15. CR ( 1) C 2 1.99875 -10.06743 87(v),85(v),20(v),82(g) 41(v) 16. CR ( 1) C 3 1.99859 -10.07249 90(v),82(v),50(v),87(g) 31(v) 17. CR ( 1) C 4 1.99859 -10.07249 86(v),91(v),40(v),87(g) 61(v) 18. CR ( 1) C 5 1.99875 -10.06743 87(v),94(v),70(v),91(g) 51(v) 19. CR ( 1) C 6 1.99855 -10.07150 90(v),60(v),91(g),94(g) 80(v) 20. RY*( 1) C 1 0.00192 2.17649 21. RY*( 2) C 1 0.00061 0.58894 22. RY*( 3) C 1 0.00061 0.58894 23. RY*( 4) C 1 0.00014 2.84009 24. RY*( 5) C 1 0.00005 1.27360 25. RY*( 6) C 1 0.00000 1.72310 26. RY*( 7) C 1 0.00000 1.98195 27. RY*( 8) C 1 0.00000 1.98195 28. RY*( 9) C 1 0.00000 1.72310 29. RY*( 10) C 1 0.00001 2.43710 30. RY*( 1) C 2 0.00307 1.60448 31. RY*( 2) C 2 0.00196 2.01514 32. RY*( 3) C 2 0.00110 1.65450 33. RY*( 4) C 2 0.00110 1.65450 34. RY*( 5) C 2 0.00013 3.08691 35. RY*( 6) C 2 0.00002 1.17933 36. RY*( 7) C 2 0.00002 1.17933 37. RY*( 8) C 2 0.00001 3.30974 38. RY*( 9) C 2 0.00000 1.72032 39. RY*( 10) C 2 0.00000 1.72032 40. RY*( 1) C 3 0.00220 2.11814 41. RY*( 2) C 3 0.00160 2.10103 42. RY*( 3) C 3 0.00123 1.34369 43. RY*( 4) C 3 0.00123 1.34369 44. RY*( 5) C 3 0.00028 1.51738 45. RY*( 6) C 3 0.00028 1.51738 46. RY*( 7) C 3 0.00010 2.54441 47. RY*( 8) C 3 0.00001 3.38034 48. RY*( 9) C 3 0.00000 1.71398 49. RY*( 10) C 3 0.00000 1.71398 50. RY*( 1) C 4 0.00220 2.11814 51. RY*( 2) C 4 0.00160 2.10103 52. RY*( 3) C 4 0.00123 1.34369 53. RY*( 4) C 4 0.00123 1.34369 54. RY*( 5) C 4 0.00028 1.51738 55. RY*( 6) C 4 0.00028 1.51738 56. RY*( 7) C 4 0.00010 2.54441 57. RY*( 8) C 4 0.00001 3.38034 58. RY*( 9) C 4 0.00000 1.71398 59. RY*( 10) C 4 0.00000 1.71398 60. RY*( 1) C 5 0.00307 1.60448 61. RY*( 2) C 5 0.00196 2.01514 62. RY*( 3) C 5 0.00110 1.65450 63. RY*( 4) C 5 0.00110 1.65450 64. RY*( 5) C 5 0.00013 3.08691 65. RY*( 6) C 5 0.00002 1.17933 66. RY*( 7) C 5 0.00002 1.17933 67. RY*( 8) C 5 0.00001 3.30974 68. RY*( 9) C 5 0.00000 1.72032 69. RY*( 10) C 5 0.00000 1.72032 70. RY*( 1) C 6 0.00192 2.17649 71. RY*( 2) C 6 0.00061 0.58894 72. RY*( 3) C 6 0.00061 0.58894 73. RY*( 4) C 6 0.00014 2.84009 74. RY*( 5) C 6 0.00005 1.27360 75. RY*( 6) C 6 0.00000 1.72310 76. RY*( 7) C 6 0.00000 1.98195 77. RY*( 8) C 6 0.00000 1.98195 78. RY*( 9) C 6 0.00000 1.72310 79. RY*( 10) C 6 0.00001 2.43710 80. RY*( 1) H 7 0.00057 0.49511 81. RY*( 1) H 8 0.00057 0.49511 82. BD*( 1) C 1 - C 2 0.01509 0.98087 83. BD*( 2) C 1 - C 2 0.07572 0.10151 84. BD*( 3) C 1 - C 2 0.07572 0.10151 85. BD*( 1) C 1 - H 8 0.00416 0.47440 86. BD*( 1) C 2 - C 3 0.02386 0.64742 87. BD*( 1) C 3 - C 4 0.02026 0.93698 88. BD*( 2) C 3 - C 4 0.14041 0.11742 83(v),93(v),44(g),54(g) 89. BD*( 3) C 3 - C 4 0.14041 0.11742 84(v),92(v),45(g),55(g) 90. BD*( 1) C 4 - C 5 0.02386 0.64742 91. BD*( 1) C 5 - C 6 0.01509 0.98087 92. BD*( 2) C 5 - C 6 0.07572 0.10151 93. BD*( 3) C 5 - C 6 0.07572 0.10151 94. BD*( 1) C 6 - H 7 0.00416 0.47440 ------------------------------- Total Lewis 37.27333 ( 98.0877%) Valence non-Lewis 0.69018 ( 1.8163%) Rydberg non-Lewis 0.03649 ( 0.0960%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H2\AVANAARTSEN\12-Apr-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C6H2\\0,1\C,0,0.,0.,0.\C,0,0.,0.,-1.214753\C,0,0.,0.,-2.574634\C,0,0., 0.,-3.798076\C,0,0.,0.,-5.157957\C,0,0.,0.,-6.37271\H,0,0.,0.,-7.43921 2\H,0,0.,0.,1.066502\\Version=ES64L-G16RevB.01\State=1-SGG\HF=-229.640 0602\RMSD=3.605e-09\Dipole=0.,0.,0.\Quadrupole=-4.8698487,-4.8698487,9 .7396974,0.,0.,0.\PG=D*H [C*(H1C1C1C1.C1C1C1H1)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:56:21 2019.