Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/39847/Gau-4655.inp" -scrdir="/scratch/webmo-13362/39847/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-Nov-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------- C4H6 s-cis ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.47131 B2 1.33992 B3 1.08725 B4 1.08582 B5 1.08969 B6 1.33992 B7 1.08725 B8 1.08582 B9 1.08969 A1 127.28077 A2 122.51327 A3 121.16184 A4 114.85309 A5 127.28077 A6 122.51327 A7 121.16184 A8 114.85309 D1 0. D2 180. D3 180. D4 0. D5 0. D6 180. D7 180. 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 1.471312 3 6 0 1.066147 0.000000 2.282933 4 1 0 2.086488 0.000000 1.907400 5 1 0 0.950407 0.000000 3.362564 6 1 0 -0.988772 0.000000 1.929301 7 6 0 1.066147 0.000000 -0.811621 8 1 0 2.086488 0.000000 -0.436088 9 1 0 0.950407 0.000000 -1.891252 10 1 0 -0.988772 0.000000 -0.457989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471312 0.000000 3 C 2.519614 1.339925 0.000000 4 H 2.826943 2.131573 1.087254 0.000000 5 H 3.494297 2.116626 1.085817 1.846126 0.000000 6 H 2.167919 1.089690 2.085125 3.075338 2.411360 7 C 1.339925 2.519614 3.094554 2.904164 4.175789 8 H 2.131573 2.826943 2.904164 2.343488 3.964901 9 H 2.116626 3.494297 4.175789 3.964901 5.253816 10 H 1.089690 2.167919 3.425689 3.879728 4.284512 6 7 8 9 10 6 H 0.000000 7 C 3.425689 0.000000 8 H 3.879728 1.087254 0.000000 9 H 4.284512 1.085817 1.846126 0.000000 10 H 2.387290 2.085125 3.075338 2.411360 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.735656 0.563000 2 6 0 0.000000 -0.735656 0.563000 3 6 0 0.000000 -1.547277 -0.503147 4 1 0 0.000000 -1.171744 -1.523488 5 1 0 0.000000 -2.626908 -0.387407 6 1 0 0.000000 -1.193645 1.551772 7 6 0 0.000000 1.547277 -0.503147 8 1 0 0.000000 1.171744 -1.523488 9 1 0 0.000000 2.626908 -0.387407 10 1 0 0.000000 1.193645 1.551772 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4980095 5.6156494 4.4525633 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 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 **** 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 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 **** 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 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4464267578 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.88D-03 NBF= 28 8 8 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 28 8 8 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4449186. 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) = -155.985949614 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18282 -10.18282 -0.79824 Alpha occ. eigenvalues -- -0.72474 -0.61823 -0.52661 -0.48755 -0.43654 Alpha occ. eigenvalues -- -0.41620 -0.35976 -0.34787 -0.31708 -0.22734 Alpha virt. eigenvalues -- -0.03015 0.09644 0.10080 0.11474 0.15315 Alpha virt. eigenvalues -- 0.19206 0.20162 0.21005 0.30621 0.34058 Alpha virt. eigenvalues -- 0.43248 0.46727 0.52744 0.53214 0.58680 Alpha virt. eigenvalues -- 0.59539 0.62694 0.64103 0.67720 0.68958 Alpha virt. eigenvalues -- 0.69327 0.83377 0.86036 0.88106 0.89350 Alpha virt. eigenvalues -- 0.93011 0.95614 0.98677 1.05504 1.07754 Alpha virt. eigenvalues -- 1.18334 1.23865 1.34033 1.45809 1.48273 Alpha virt. eigenvalues -- 1.52123 1.65585 1.75242 1.77711 1.87979 Alpha virt. eigenvalues -- 1.96074 2.00785 2.10515 2.16310 2.21994 Alpha virt. eigenvalues -- 2.25182 2.27867 2.54168 2.55011 2.55363 Alpha virt. eigenvalues -- 2.62104 2.86559 3.07926 4.06614 4.14857 Alpha virt. eigenvalues -- 4.20074 4.48274 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.19201 -10.19170 -10.18282 -10.18282 -0.79824 1 1 C 1S 0.70116 0.70134 0.03337 -0.03198 -0.13437 2 2S 0.03462 0.03510 0.00198 -0.00200 0.26109 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00012 -0.00032 0.00019 -0.00016 -0.02500 5 2PZ 0.00000 -0.00011 -0.00023 0.00028 -0.04146 6 3S -0.00729 -0.01458 -0.00405 0.00341 0.17215 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00078 0.00227 -0.00099 0.00085 -0.00685 9 3PZ 0.00054 0.00227 0.00149 -0.00113 0.00411 10 4XX -0.00690 -0.00662 -0.00025 0.00019 -0.01424 11 4YY -0.00690 -0.00604 -0.00004 0.00016 0.00603 12 4ZZ -0.00664 -0.00634 -0.00010 0.00011 0.00093 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 -0.00008 -0.00023 -0.00004 0.00006 -0.00134 16 2 C 1S 0.70116 -0.70134 -0.03337 -0.03198 -0.13437 17 2S 0.03462 -0.03510 -0.00198 -0.00200 0.26109 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00012 -0.00032 0.00019 0.00016 0.02500 20 2PZ 0.00000 0.00011 0.00023 0.00028 -0.04146 21 3S -0.00729 0.01458 0.00405 0.00341 0.17215 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00078 0.00227 -0.00099 -0.00085 0.00685 24 3PZ 0.00054 -0.00227 -0.00149 -0.00113 0.00411 25 4XX -0.00690 0.00662 0.00025 0.00019 -0.01424 26 4YY -0.00690 0.00604 0.00004 0.00016 0.00603 27 4ZZ -0.00664 0.00634 0.00010 0.00011 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 0.00008 -0.00023 -0.00004 -0.00006 0.00134 31 3 C 1S 0.03163 -0.03303 0.70119 0.70123 -0.09267 32 2S 0.00112 -0.00129 0.03486 0.03481 0.17705 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00022 0.00012 0.00005 -0.00001 0.05141 35 2PZ -0.00021 0.00020 0.00000 0.00004 0.05396 36 3S 0.00275 -0.00416 -0.00997 -0.00921 0.13107 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00112 -0.00175 -0.00074 -0.00031 0.00876 39 3PZ 0.00085 -0.00080 -0.00058 -0.00066 0.00593 40 4XX -0.00044 0.00037 -0.00687 -0.00694 -0.01011 41 4YY -0.00043 0.00046 -0.00659 -0.00665 0.00255 42 4ZZ -0.00046 0.00063 -0.00655 -0.00656 0.00335 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00005 0.00010 0.00011 0.00434 46 4 H 1S -0.00011 0.00014 -0.00022 -0.00025 0.04608 47 2S -0.00010 0.00039 0.00180 0.00140 0.00977 48 5 H 1S -0.00003 0.00003 -0.00024 -0.00022 0.04152 49 2S 0.00027 -0.00021 0.00146 0.00161 0.00796 50 6 H 1S -0.00028 0.00023 -0.00002 -0.00003 0.06542 51 2S 0.00138 -0.00088 -0.00011 0.00005 0.00963 52 7 C 1S 0.03163 0.03303 -0.70119 0.70123 -0.09267 53 2S 0.00112 0.00129 -0.03486 0.03481 0.17705 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00022 0.00012 0.00005 0.00001 -0.05141 56 2PZ -0.00021 -0.00020 0.00000 0.00004 0.05396 57 3S 0.00275 0.00416 0.00997 -0.00921 0.13107 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00112 -0.00175 -0.00074 0.00031 -0.00876 60 3PZ 0.00085 0.00080 0.00058 -0.00066 0.00593 61 4XX -0.00044 -0.00037 0.00687 -0.00694 -0.01011 62 4YY -0.00043 -0.00046 0.00659 -0.00665 0.00255 63 4ZZ -0.00046 -0.00063 0.00655 -0.00656 0.00335 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00001 0.00005 0.00010 -0.00011 -0.00434 67 8 H 1S -0.00011 -0.00014 0.00022 -0.00025 0.04608 68 2S -0.00010 -0.00039 -0.00180 0.00140 0.00977 69 9 H 1S -0.00003 -0.00003 0.00024 -0.00022 0.04152 70 2S 0.00027 0.00021 -0.00146 0.00161 0.00796 71 10 H 1S -0.00028 -0.00023 0.00002 -0.00003 0.06542 72 2S 0.00138 0.00088 0.00011 0.00005 0.00963 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -0.72474 -0.61823 -0.52661 -0.48755 -0.43654 1 1 C 1S 0.09019 0.07482 0.08782 -0.00803 -0.01280 2 2S -0.18083 -0.15295 -0.18358 0.01929 0.02483 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.11240 0.13738 -0.10451 -0.18256 0.20456 5 2PZ 0.06157 -0.13258 -0.07742 -0.18783 -0.20969 6 3S -0.11639 -0.12891 -0.15471 0.00954 0.01892 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.02880 0.03422 -0.02630 -0.05619 0.06764 9 3PZ -0.01780 -0.04548 -0.06107 -0.06066 -0.07527 10 4XX 0.00815 0.00681 0.00672 -0.00014 -0.00094 11 4YY 0.00759 -0.00486 0.00950 -0.00036 -0.00187 12 4ZZ -0.00590 0.00289 -0.00423 -0.00531 -0.00326 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 0.00555 -0.00603 -0.00866 0.00124 -0.00271 16 2 C 1S -0.09019 0.07482 -0.08782 -0.00803 -0.01280 17 2S 0.18083 -0.15295 0.18358 0.01929 0.02483 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.11240 -0.13738 -0.10451 0.18256 -0.20456 20 2PZ -0.06157 -0.13258 0.07742 -0.18783 -0.20969 21 3S 0.11639 -0.12891 0.15471 0.00954 0.01892 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.02880 -0.03422 -0.02630 0.05619 -0.06764 24 3PZ 0.01780 -0.04548 0.06107 -0.06066 -0.07527 25 4XX -0.00815 0.00681 -0.00672 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0.00033 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00070 -0.00109 0.00554 0.00000 0.00000 68 2S -0.00064 -0.00301 0.00517 0.00000 0.00000 69 9 H 1S -0.00070 0.00714 -0.00120 0.00000 0.00000 70 2S -0.00070 0.00578 -0.00352 0.00000 0.00000 71 10 H 1S 0.00000 -0.00002 0.00021 0.00000 0.00000 72 2S 0.00011 -0.00057 0.00145 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00090 67 8 H 1S 0.00186 0.21464 68 2S 0.00036 0.10660 0.13867 69 9 H 1S 0.00020 -0.00052 -0.00838 0.21417 70 2S 0.00002 -0.00826 -0.02591 0.10568 0.13299 71 10 H 1S -0.00001 0.00000 0.00046 -0.00002 -0.00134 72 2S -0.00009 0.00044 0.00511 -0.00116 -0.00586 71 72 71 10 H 1S 0.21839 72 2S 0.11580 0.16293 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.71291 3 2PX 0.55998 4 2PY 0.73674 5 2PZ 0.76153 6 3S 0.49703 7 3PX 0.42065 8 3PY 0.19145 9 3PZ 0.19664 10 4XX -0.02438 11 4YY 0.00321 12 4ZZ 0.00992 13 4XY 0.00543 14 4XZ 0.00271 15 4YZ 0.01191 16 2 C 1S 1.99182 17 2S 0.71291 18 2PX 0.55998 19 2PY 0.73674 20 2PZ 0.76153 21 3S 0.49703 22 3PX 0.42065 23 3PY 0.19145 24 3PZ 0.19664 25 4XX -0.02438 26 4YY 0.00321 27 4ZZ 0.00992 28 4XY 0.00543 29 4XZ 0.00271 30 4YZ 0.01191 31 3 C 1S 1.99170 32 2S 0.70288 33 2PX 0.55717 34 2PY 0.74574 35 2PZ 0.75385 36 3S 0.58878 37 3PX 0.44956 38 3PY 0.28370 39 3PZ 0.25014 40 4XX -0.02580 41 4YY 0.01352 42 4ZZ 0.01078 43 4XY 0.00166 44 4XZ 0.00284 45 4YZ 0.00793 46 4 H 1S 0.52984 47 2S 0.32941 48 5 H 1S 0.52920 49 2S 0.32646 50 6 H 1S 0.53473 51 2S 0.33837 52 7 C 1S 1.99170 53 2S 0.70288 54 2PX 0.55717 55 2PY 0.74574 56 2PZ 0.75385 57 3S 0.58878 58 3PX 0.44956 59 3PY 0.28370 60 3PZ 0.25014 61 4XX -0.02580 62 4YY 0.01352 63 4ZZ 0.01078 64 4XY 0.00166 65 4XZ 0.00284 66 4YZ 0.00793 67 8 H 1S 0.52984 68 2S 0.32941 69 9 H 1S 0.52920 70 2S 0.32646 71 10 H 1S 0.53473 72 2S 0.33837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752982 0.448173 -0.038775 -0.012443 0.004447 -0.043432 2 C 0.448173 4.752982 0.653683 -0.030986 -0.020407 0.364291 3 C -0.038775 0.653683 5.057239 0.364835 0.364744 -0.057742 4 H -0.012443 -0.030986 0.364835 0.566521 -0.043071 0.006021 5 H 0.004447 -0.020407 0.364744 -0.043071 0.558518 -0.008386 6 H -0.043432 0.364291 -0.057742 0.006021 -0.008386 0.612928 7 C 0.653683 -0.038775 -0.021260 0.005188 0.000081 0.006463 8 H -0.030986 -0.012443 0.005188 0.003275 -0.000102 0.000017 9 H -0.020407 0.004447 0.000081 -0.000102 0.000001 -0.000167 10 H 0.364291 -0.043432 0.006463 0.000017 -0.000167 -0.006894 7 8 9 10 1 C 0.653683 -0.030986 -0.020407 0.364291 2 C -0.038775 -0.012443 0.004447 -0.043432 3 C -0.021260 0.005188 0.000081 0.006463 4 H 0.005188 0.003275 -0.000102 0.000017 5 H 0.000081 -0.000102 0.000001 -0.000167 6 H 0.006463 0.000017 -0.000167 -0.006894 7 C 5.057239 0.364835 0.364744 -0.057742 8 H 0.364835 0.566521 -0.043071 0.006021 9 H 0.364744 -0.043071 0.558518 -0.008386 10 H -0.057742 0.006021 -0.008386 0.612928 Mulliken charges: 1 1 C -0.077532 2 C -0.077532 3 C -0.334456 4 H 0.140746 5 H 0.144341 6 H 0.126901 7 C -0.334456 8 H 0.140746 9 H 0.144341 10 H 0.126901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049369 2 C 0.049369 3 C -0.049369 7 C -0.049369 Electronic spatial extent (au): = 308.6765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9022 YY= -22.7338 ZZ= -22.4622 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5361 YY= 1.6323 ZZ= 1.9039 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2924 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9116 YYYY= -264.2458 ZZZZ= -95.2199 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1356 XXZZ= -22.9993 YYZZ= -64.1253 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044464267578D+02 E-N=-5.693428098724D+02 KE= 1.543941188370D+02 Symmetry A1 KE= 7.614311106750D+01 Symmetry A2 KE= 2.260612381209D+00 Symmetry B1 KE= 1.970360275397D+00 Symmetry B2 KE= 7.402003511287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.192015 15.876428 2 (B2)--O -10.191704 15.883989 3 (B2)--O -10.182825 15.880023 4 (A1)--O -10.182821 15.879584 5 (A1)--O -0.798241 1.523025 6 (B2)--O -0.724736 1.582898 7 (A1)--O -0.618234 1.363023 8 (B2)--O -0.526613 1.291266 9 (A1)--O -0.487554 0.954168 10 (A1)--O -0.436545 1.273796 11 (B2)--O -0.416195 1.139016 12 (B2)--O -0.359762 1.232826 13 (A1)--O -0.347868 1.201531 14 (B1)--O -0.317077 0.985180 15 (A2)--O -0.227338 1.130306 16 (B1)--V -0.030153 1.213214 17 (A2)--V 0.096438 1.453924 18 (A1)--V 0.100801 0.898144 19 (A1)--V 0.114739 0.960001 20 (B2)--V 0.153145 0.983127 21 (B2)--V 0.192057 1.241293 22 (B2)--V 0.201618 1.269506 23 (A1)--V 0.210054 1.004406 24 (A1)--V 0.306215 1.269349 25 (B2)--V 0.340582 1.463268 26 (B2)--V 0.432482 1.418550 27 (A1)--V 0.467272 1.507574 28 (B1)--V 0.527442 1.987881 29 (A1)--V 0.532145 1.618780 30 (B2)--V 0.586800 2.127706 31 (A2)--V 0.595388 2.066464 32 (A1)--V 0.626942 1.523015 33 (B1)--V 0.641033 2.220420 34 (A1)--V 0.677204 2.312414 35 (B2)--V 0.689584 2.320869 36 (A2)--V 0.693270 2.229634 37 (A1)--V 0.833771 2.612730 38 (B2)--V 0.860356 2.747999 39 (B2)--V 0.881061 2.828625 40 (A1)--V 0.893503 2.673572 41 (A1)--V 0.930109 2.692004 42 (B2)--V 0.956141 2.625652 43 (B2)--V 0.986773 2.689644 44 (B2)--V 1.055039 2.042861 45 (A1)--V 1.077542 2.277794 46 (B2)--V 1.183343 2.244322 47 (A1)--V 1.238649 2.352130 48 (B1)--V 1.340331 2.499448 49 (B1)--V 1.458094 2.590888 50 (B2)--V 1.482730 2.527412 51 (A2)--V 1.521229 2.713775 52 (A2)--V 1.655849 2.778949 53 (B1)--V 1.752421 2.896249 54 (A1)--V 1.777115 3.084755 55 (A1)--V 1.879786 3.211234 56 (A1)--V 1.960742 3.329817 57 (B2)--V 2.007847 3.344471 58 (B2)--V 2.105152 3.515886 59 (A2)--V 2.163105 3.345165 60 (A1)--V 2.219942 3.531233 61 (B2)--V 2.251817 3.700190 62 (B1)--V 2.278672 3.505861 63 (B2)--V 2.541680 3.954653 64 (A2)--V 2.550114 3.816936 65 (A1)--V 2.553628 4.255793 66 (A1)--V 2.621044 4.478903 67 (B2)--V 2.865591 4.743516 68 (B2)--V 3.079260 5.002554 69 (A1)--V 4.066141 10.115219 70 (B2)--V 4.148572 10.107262 71 (A1)--V 4.200743 10.032091 72 (B2)--V 4.482743 10.061783 Total kinetic energy from orbitals= 1.543941188370D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/39847/Gau-4656.EIn" output file "/scratch/webmo-13362/39847/Gau-4656.EOu" message file "/scratch/webmo-13362/39847/Gau-4656.EMs" fchk file "/scratch/webmo-13362/39847/Gau-4656.EFC" mat. el file "/scratch/webmo-13362/39847/Gau-4656.EUF" Writing Wrt12E file "/scratch/webmo-13362/39847/Gau-4656.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2628 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H6 s-cis NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19182 2 C 1 s Val( 2s) 0.98102 -0.10377 3 C 1 s Ryd( 3s) 0.00101 1.06976 4 C 1 s Ryd( 4s) 0.00005 4.13796 5 C 1 px Val( 2p) 1.00128 -0.09769 6 C 1 px Ryd( 3p) 0.00097 0.62403 7 C 1 py Val( 2p) 1.07701 -0.00339 8 C 1 py Ryd( 3p) 0.00382 0.76962 9 C 1 pz Val( 2p) 1.18779 -0.03649 10 C 1 pz Ryd( 3p) 0.00554 1.00454 11 C 1 dxy Ryd( 3d) 0.00051 1.90428 12 C 1 dxz Ryd( 3d) 0.00040 1.83595 13 C 1 dyz Ryd( 3d) 0.00097 2.38600 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.28050 15 C 1 dz2 Ryd( 3d) 0.00102 2.25679 16 C 2 s Cor( 1s) 2.00000 -10.19182 17 C 2 s Val( 2s) 0.98102 -0.10377 18 C 2 s Ryd( 3s) 0.00101 1.06976 19 C 2 s Ryd( 4s) 0.00005 4.13796 20 C 2 px Val( 2p) 1.00128 -0.09769 21 C 2 px Ryd( 3p) 0.00097 0.62403 22 C 2 py Val( 2p) 1.07701 -0.00339 23 C 2 py Ryd( 3p) 0.00382 0.76962 24 C 2 pz Val( 2p) 1.18779 -0.03649 25 C 2 pz Ryd( 3p) 0.00554 1.00454 26 C 2 dxy Ryd( 3d) 0.00051 1.90428 27 C 2 dxz Ryd( 3d) 0.00040 1.83595 28 C 2 dyz Ryd( 3d) 0.00097 2.38600 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.28050 30 C 2 dz2 Ryd( 3d) 0.00102 2.25679 31 C 3 s Cor( 1s) 2.00000 -10.18282 32 C 3 s Val( 2s) 1.05878 -0.13613 33 C 3 s Ryd( 3s) 0.00053 1.26928 34 C 3 s Ryd( 4s) 0.00002 3.81883 35 C 3 px Val( 2p) 0.99471 -0.10660 36 C 3 px Ryd( 3p) 0.00145 0.58395 37 C 3 py Val( 2p) 1.18089 -0.03243 38 C 3 py Ryd( 3p) 0.00288 0.81615 39 C 3 pz Val( 2p) 1.15578 -0.01855 40 C 3 pz Ryd( 3p) 0.00253 0.69427 41 C 3 dxy Ryd( 3d) 0.00024 1.77042 42 C 3 dxz Ryd( 3d) 0.00044 1.83508 43 C 3 dyz Ryd( 3d) 0.00098 2.27522 44 C 3 dx2y2 Ryd( 3d) 0.00108 2.11674 45 C 3 dz2 Ryd( 3d) 0.00115 2.26970 46 H 4 s Val( 1s) 0.78838 0.09562 47 H 4 s Ryd( 2s) 0.00075 0.66367 48 H 5 s Val( 1s) 0.77803 0.09965 49 H 5 s Ryd( 2s) 0.00059 0.62298 50 H 6 s Val( 1s) 0.76763 0.10195 51 H 6 s Ryd( 2s) 0.00108 0.60983 52 C 7 s Cor( 1s) 2.00000 -10.18282 53 C 7 s Val( 2s) 1.05878 -0.13613 54 C 7 s Ryd( 3s) 0.00053 1.26928 55 C 7 s Ryd( 4s) 0.00002 3.81883 56 C 7 px Val( 2p) 0.99471 -0.10660 57 C 7 px Ryd( 3p) 0.00145 0.58395 58 C 7 py Val( 2p) 1.18089 -0.03243 59 C 7 py Ryd( 3p) 0.00288 0.81615 60 C 7 pz Val( 2p) 1.15578 -0.01855 61 C 7 pz Ryd( 3p) 0.00253 0.69427 62 C 7 dxy Ryd( 3d) 0.00024 1.77042 63 C 7 dxz Ryd( 3d) 0.00044 1.83508 64 C 7 dyz Ryd( 3d) 0.00098 2.27522 65 C 7 dx2y2 Ryd( 3d) 0.00108 2.11674 66 C 7 dz2 Ryd( 3d) 0.00115 2.26970 67 H 8 s Val( 1s) 0.78838 0.09562 68 H 8 s Ryd( 2s) 0.00075 0.66367 69 H 9 s Val( 1s) 0.77803 0.09965 70 H 9 s Ryd( 2s) 0.00059 0.62298 71 H 10 s Val( 1s) 0.76763 0.10195 72 H 10 s Ryd( 2s) 0.00108 0.60983 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.26208 2.00000 4.24710 0.01498 6.26208 C 2 -0.26208 2.00000 4.24710 0.01498 6.26208 C 3 -0.40147 2.00000 4.39016 0.01130 6.40147 H 4 0.21087 0.00000 0.78838 0.00075 0.78913 H 5 0.22138 0.00000 0.77803 0.00059 0.77862 H 6 0.23129 0.00000 0.76763 0.00108 0.76871 C 7 -0.40147 2.00000 4.39016 0.01130 6.40147 H 8 0.21087 0.00000 0.78838 0.00075 0.78913 H 9 0.22138 0.00000 0.77803 0.00059 0.77862 H 10 0.23129 0.00000 0.76763 0.00108 0.76871 ==================================================================== * Total * 0.00000 7.99999 21.94260 0.05741 30.00000 Natural Population --------------------------------------------------------- Core 7.99999 ( 99.9999% of 8) Valence 21.94260 ( 99.7391% of 22) Natural Minimal Basis 29.94259 ( 99.8086% of 30) Natural Rydberg Basis 0.05741 ( 0.1914% of 30) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 3.27)3p( 0.01) C 2 [core]2s( 0.98)2p( 3.27)3p( 0.01) C 3 [core]2s( 1.06)2p( 3.33)3p( 0.01) H 4 1s( 0.79) H 5 1s( 0.78) H 6 1s( 0.77) C 7 [core]2s( 1.06)2p( 3.33)3p( 0.01) H 8 1s( 0.79) H 9 1s( 0.78) H 10 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 29.74446 0.25554 4 11 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99999 (100.000% of 8) Valence Lewis 21.74447 ( 98.838% of 22) ================== ============================= Total Lewis 29.74446 ( 99.148% of 30) ----------------------------------------------------- Valence non-Lewis 0.22424 ( 0.747% of 30) Rydberg non-Lewis 0.03130 ( 0.104% of 30) ================== ============================= Total non-Lewis 0.25554 ( 0.852% of 30) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98217) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.06%) 0.0000 0.5815 -0.0010 -0.0016 0.0000 0.0000 -0.8126 -0.0088 -0.0220 0.0216 0.0000 0.0000 0.0005 -0.0225 -0.0085 ( 50.00%) 0.7071* C 2 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.06%) 0.0000 0.5815 -0.0010 -0.0016 0.0000 0.0000 0.8126 0.0088 -0.0220 0.0216 0.0000 0.0000 -0.0005 -0.0225 -0.0085 6. (1.98991) BD ( 1) C 1- C 7 ( 51.13%) 0.7151* C 1 s( 38.67%)p 1.58( 61.26%)d 0.00( 0.06%) 0.0000 0.6216 -0.0200 0.0005 0.0000 0.0000 0.4613 0.0353 -0.6312 -0.0153 0.0000 0.0000 -0.0193 -0.0095 0.0134 ( 48.87%) 0.6991* C 7 s( 39.88%)p 1.51( 60.03%)d 0.00( 0.08%) 0.0000 0.6313 -0.0176 0.0005 0.0000 0.0000 -0.4749 -0.0147 0.6113 0.0291 0.0000 0.0000 -0.0228 -0.0122 0.0131 7. (1.93736) BD ( 2) C 1- C 7 ( 50.15%) 0.7082* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0284 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0203 0.0000 0.0000 0.0000 ( 49.85%) 0.7060* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0317 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0212 0.0000 0.0000 0.0000 8. (1.98037) BD ( 1) C 1- H 10 ( 61.67%) 0.7853* C 1 s( 27.49%)p 2.63( 72.43%)d 0.00( 0.08%) 0.0000 0.5239 0.0193 0.0010 0.0000 0.0000 0.3536 -0.0028 0.7740 -0.0135 0.0000 0.0000 0.0175 -0.0073 0.0221 ( 38.33%) 0.6191* H 10 s(100.00%) 1.0000 0.0013 9. (1.98991) BD ( 1) C 2- C 3 ( 51.13%) 0.7151* C 2 s( 38.67%)p 1.58( 61.26%)d 0.00( 0.06%) 0.0000 0.6216 -0.0200 0.0005 0.0000 0.0000 -0.4613 -0.0353 -0.6312 -0.0153 0.0000 0.0000 0.0193 -0.0095 0.0134 ( 48.87%) 0.6991* C 3 s( 39.88%)p 1.51( 60.03%)d 0.00( 0.08%) 0.0000 0.6313 -0.0176 0.0005 0.0000 0.0000 0.4749 0.0147 0.6113 0.0291 0.0000 0.0000 0.0228 -0.0122 0.0131 10. (1.93736) BD ( 2) C 2- C 3 ( 50.15%) 0.7082* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0203 0.0000 0.0000 0.0000 ( 49.85%) 0.7060* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0156 0.0212 0.0000 0.0000 0.0000 11. (1.98037) BD ( 1) C 2- H 6 ( 61.67%) 0.7853* C 2 s( 27.49%)p 2.63( 72.43%)d 0.00( 0.08%) 0.0000 0.5239 0.0193 0.0010 0.0000 0.0000 -0.3536 0.0028 0.7740 -0.0135 0.0000 0.0000 -0.0175 -0.0073 0.0221 ( 38.33%) 0.6191* H 6 s(100.00%) 1.0000 0.0013 12. (1.98710) BD ( 1) C 3- H 4 ( 60.64%) 0.7787* C 3 s( 29.93%)p 2.34( 69.98%)d 0.00( 0.09%) 0.0000 0.5470 0.0085 0.0002 0.0000 0.0000 0.2860 -0.0191 -0.7858 -0.0115 0.0000 0.0000 -0.0170 -0.0064 0.0243 ( 39.36%) 0.6274* H 4 s(100.00%) 1.0000 0.0018 13. (1.98641) BD ( 1) C 3- H 5 ( 61.03%) 0.7812* C 3 s( 30.14%)p 2.32( 69.77%)d 0.00( 0.09%) 0.0000 0.5489 0.0067 -0.0006 0.0000 0.0000 -0.8313 -0.0032 0.0799 -0.0168 0.0000 0.0000 -0.0067 -0.0269 -0.0114 ( 38.97%) 0.6243* H 5 s(100.00%) 1.0000 0.0009 14. (1.98710) BD ( 1) C 7- H 8 ( 60.64%) 0.7787* C 7 s( 29.93%)p 2.34( 69.98%)d 0.00( 0.09%) 0.0000 0.5470 0.0085 0.0002 0.0000 0.0000 -0.2860 0.0191 -0.7858 -0.0115 0.0000 0.0000 0.0170 -0.0064 0.0243 ( 39.36%) 0.6274* H 8 s(100.00%) 1.0000 0.0018 15. (1.98641) BD ( 1) C 7- H 9 ( 61.03%) 0.7812* C 7 s( 30.14%)p 2.32( 69.77%)d 0.00( 0.09%) 0.0000 0.5489 0.0067 -0.0006 0.0000 0.0000 0.8313 0.0032 0.0799 -0.0168 0.0000 0.0000 0.0067 -0.0269 -0.0114 ( 38.97%) 0.6243* H 9 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 16. (0.02277) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.06%) 0.0000 0.5815 -0.0010 -0.0016 0.0000 0.0000 -0.8126 -0.0088 -0.0220 0.0216 0.0000 0.0000 0.0005 -0.0225 -0.0085 ( 50.00%) -0.7071* C 2 s( 33.81%)p 1.96( 66.13%)d 0.00( 0.06%) 0.0000 0.5815 -0.0010 -0.0016 0.0000 0.0000 0.8126 0.0088 -0.0220 0.0216 0.0000 0.0000 -0.0005 -0.0225 -0.0085 17. (0.00883) BD*( 1) C 1- C 7 ( 48.87%) 0.6991* C 1 s( 38.67%)p 1.58( 61.26%)d 0.00( 0.06%) 0.0000 -0.6216 0.0200 -0.0005 0.0000 0.0000 -0.4613 -0.0353 0.6312 0.0153 0.0000 0.0000 0.0193 0.0095 -0.0134 ( 51.13%) -0.7151* C 7 s( 39.88%)p 1.51( 60.03%)d 0.00( 0.08%) 0.0000 -0.6313 0.0176 -0.0005 0.0000 0.0000 0.4749 0.0147 -0.6113 -0.0291 0.0000 0.0000 0.0228 0.0122 -0.0131 18. (0.06150) BD*( 2) C 1- C 7 ( 49.85%) 0.7060* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0284 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0203 0.0000 0.0000 0.0000 ( 50.15%) -0.7082* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0317 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0212 0.0000 0.0000 0.0000 19. (0.01378) BD*( 1) C 1- H 10 ( 38.33%) 0.6191* C 1 s( 27.49%)p 2.63( 72.43%)d 0.00( 0.08%) 0.0000 -0.5239 -0.0193 -0.0010 0.0000 0.0000 -0.3536 0.0028 -0.7740 0.0135 0.0000 0.0000 -0.0175 0.0073 -0.0221 ( 61.67%) -0.7853* H 10 s(100.00%) -1.0000 -0.0013 20. (0.00883) BD*( 1) C 2- C 3 ( 48.87%) 0.6991* C 2 s( 38.67%)p 1.58( 61.26%)d 0.00( 0.06%) 0.0000 -0.6216 0.0200 -0.0005 0.0000 0.0000 0.4613 0.0353 0.6312 0.0153 0.0000 0.0000 -0.0193 0.0095 -0.0134 ( 51.13%) -0.7151* C 3 s( 39.88%)p 1.51( 60.03%)d 0.00( 0.08%) 0.0000 -0.6313 0.0176 -0.0005 0.0000 0.0000 -0.4749 -0.0147 -0.6113 -0.0291 0.0000 0.0000 -0.0228 0.0122 -0.0131 21. (0.06150) BD*( 2) C 2- C 3 ( 49.85%) 0.7060* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0284 0.0000 0.0000 0.0000 0.0000 0.0117 0.0203 0.0000 0.0000 0.0000 ( 50.15%) -0.7082* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0317 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0212 0.0000 0.0000 0.0000 22. (0.01378) BD*( 1) C 2- H 6 ( 38.33%) 0.6191* C 2 s( 27.49%)p 2.63( 72.43%)d 0.00( 0.08%) 0.0000 -0.5239 -0.0193 -0.0010 0.0000 0.0000 0.3536 -0.0028 -0.7740 0.0135 0.0000 0.0000 0.0175 0.0073 -0.0221 ( 61.67%) -0.7853* H 6 s(100.00%) -1.0000 -0.0013 23. (0.01035) BD*( 1) C 3- H 4 ( 39.36%) 0.6274* C 3 s( 29.93%)p 2.34( 69.98%)d 0.00( 0.09%) 0.0000 -0.5470 -0.0085 -0.0002 0.0000 0.0000 -0.2860 0.0191 0.7858 0.0115 0.0000 0.0000 0.0170 0.0064 -0.0243 ( 60.64%) -0.7787* H 4 s(100.00%) -1.0000 -0.0018 24. (0.00627) BD*( 1) C 3- H 5 ( 38.97%) 0.6243* C 3 s( 30.14%)p 2.32( 69.77%)d 0.00( 0.09%) 0.0000 -0.5489 -0.0067 0.0006 0.0000 0.0000 0.8313 0.0032 -0.0799 0.0168 0.0000 0.0000 0.0067 0.0269 0.0114 ( 61.03%) -0.7812* H 5 s(100.00%) -1.0000 -0.0009 25. (0.01035) BD*( 1) C 7- H 8 ( 39.36%) 0.6274* C 7 s( 29.93%)p 2.34( 69.98%)d 0.00( 0.09%) 0.0000 -0.5470 -0.0085 -0.0002 0.0000 0.0000 0.2860 -0.0191 0.7858 0.0115 0.0000 0.0000 -0.0170 0.0064 -0.0243 ( 60.64%) -0.7787* H 8 s(100.00%) -1.0000 -0.0018 26. (0.00627) BD*( 1) C 7- H 9 ( 38.97%) 0.6243* C 7 s( 30.14%)p 2.32( 69.77%)d 0.00( 0.09%) 0.0000 -0.5489 -0.0067 0.0006 0.0000 0.0000 -0.8313 -0.0032 -0.0799 0.0168 0.0000 0.0000 -0.0067 0.0269 0.0114 ( 61.03%) -0.7812* H 9 s(100.00%) -1.0000 -0.0009 27. (0.00565) RY ( 1) C 1 s( 0.15%)p99.99( 94.51%)d36.53( 5.34%) 0.0000 0.0024 0.0378 -0.0049 0.0000 0.0000 -0.0202 -0.3947 -0.0175 -0.8880 0.0000 0.0000 0.1742 0.0627 0.1384 28. (0.00224) RY ( 2) C 1 s( 3.98%)p23.39( 93.05%)d 0.75( 2.97%) 0.0000 0.0158 0.1980 0.0182 0.0000 0.0000 0.0283 -0.8645 -0.0279 0.4261 0.0000 0.0000 0.0247 0.0977 0.1400 29. (0.00084) RY ( 3) C 1 s( 0.00%)p 1.00( 41.60%)d 1.40( 58.40%) 0.0000 0.0000 0.0000 0.0000 -0.0309 -0.6443 0.0000 0.0000 0.0000 0.0000 0.7390 -0.1947 0.0000 0.0000 0.0000 30. (0.00018) RY ( 4) C 1 s( 13.91%)p 0.01( 0.20%)d 6.17( 85.88%) 0.0000 0.0044 0.3728 -0.0119 0.0000 0.0000 0.0208 -0.0276 -0.0202 0.0208 0.0000 0.0000 0.5860 -0.3532 -0.6251 31. (0.00006) RY ( 5) C 1 s( 90.87%)p 0.02( 1.84%)d 0.08( 7.29%) 32. (0.00002) RY ( 6) C 1 s( 89.57%)p 0.03( 3.01%)d 0.08( 7.42%) 33. (0.00000) RY ( 7) C 1 s( 0.27%)p27.73( 7.56%)d99.99( 92.17%) 34. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 1.68%)d58.69( 98.32%) 35. (0.00000) RY ( 9) C 1 s( 1.28%)p 0.01( 0.01%)d77.34( 98.71%) 36. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 56.78%)d 0.76( 43.22%) 37. (0.00565) RY ( 1) C 2 s( 0.15%)p99.99( 94.51%)d36.53( 5.34%) 0.0000 0.0024 0.0378 -0.0049 0.0000 0.0000 0.0202 0.3947 -0.0175 -0.8880 0.0000 0.0000 -0.1742 0.0627 0.1384 38. (0.00224) RY ( 2) C 2 s( 3.98%)p23.39( 93.05%)d 0.75( 2.97%) 0.0000 0.0158 0.1980 0.0182 0.0000 0.0000 -0.0283 0.8645 -0.0279 0.4261 0.0000 0.0000 -0.0247 0.0977 0.1400 39. (0.00084) RY ( 3) C 2 s( 0.00%)p 1.00( 41.60%)d 1.40( 58.40%) 0.0000 0.0000 0.0000 0.0000 0.0309 0.6443 0.0000 0.0000 0.0000 0.0000 0.7390 0.1947 0.0000 0.0000 0.0000 40. (0.00018) RY ( 4) C 2 s( 13.91%)p 0.01( 0.20%)d 6.17( 85.88%) 0.0000 0.0044 0.3728 -0.0119 0.0000 0.0000 -0.0208 0.0276 -0.0202 0.0208 0.0000 0.0000 -0.5860 -0.3532 -0.6251 41. (0.00006) RY ( 5) C 2 s( 90.87%)p 0.02( 1.84%)d 0.08( 7.29%) 42. (0.00002) RY ( 6) C 2 s( 89.57%)p 0.03( 3.01%)d 0.08( 7.42%) 43. (0.00000) RY ( 7) C 2 s( 0.27%)p27.73( 7.56%)d99.99( 92.17%) 44. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 1.68%)d58.69( 98.32%) 45. (0.00000) RY ( 9) C 2 s( 1.28%)p 0.01( 0.01%)d77.34( 98.71%) 46. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 56.78%)d 0.76( 43.22%) 47. (0.00323) RY ( 1) C 3 s( 0.28%)p99.99( 92.40%)d25.99( 7.32%) 0.0000 -0.0036 0.0505 0.0159 0.0000 0.0000 -0.0146 -0.8158 0.0126 0.5080 0.0000 0.0000 -0.0757 0.1322 0.2235 48. (0.00063) RY ( 2) C 3 s( 11.84%)p 7.37( 87.26%)d 0.08( 0.90%) 0.0000 0.0027 0.3438 -0.0113 0.0000 0.0000 0.0263 -0.4671 0.0402 -0.8075 0.0000 0.0000 -0.0898 0.0306 0.0046 49. (0.00030) RY ( 3) C 3 s( 0.00%)p 1.00( 89.82%)d 0.11( 10.18%) 0.0000 0.0000 0.0000 0.0000 0.0228 0.9475 0.0000 0.0000 0.0000 0.0000 0.2940 0.1239 0.0000 0.0000 0.0000 50. (0.00006) RY ( 4) C 3 s( 38.52%)p 0.06( 2.15%)d 1.54( 59.33%) 51. (0.00000) RY ( 5) C 3 s( 42.68%)p 0.16( 7.01%)d 1.18( 50.31%) 52. (0.00000) RY ( 6) C 3 s( 75.69%)p 0.05( 3.94%)d 0.27( 20.38%) 53. (0.00000) RY ( 7) C 3 s( 21.04%)p 0.34( 7.24%)d 3.41( 71.72%) 54. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 8.80%)d10.36( 91.20%) 55. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 1.45%)d68.16( 98.55%) 56. (0.00000) RY (10) C 3 s( 10.01%)p 0.02( 0.22%)d 8.97( 89.78%) 57. (0.00075) RY ( 1) H 4 s(100.00%) -0.0018 1.0000 58. (0.00059) RY ( 1) H 5 s(100.00%) -0.0009 1.0000 59. (0.00108) RY ( 1) H 6 s(100.00%) -0.0013 1.0000 60. (0.00323) RY ( 1) C 7 s( 0.28%)p99.99( 92.40%)d25.99( 7.32%) 0.0000 -0.0036 0.0505 0.0159 0.0000 0.0000 0.0146 0.8158 0.0126 0.5080 0.0000 0.0000 0.0757 0.1322 0.2235 61. (0.00063) RY ( 2) C 7 s( 11.84%)p 7.37( 87.26%)d 0.08( 0.90%) 0.0000 0.0027 0.3438 -0.0113 0.0000 0.0000 -0.0263 0.4671 0.0402 -0.8075 0.0000 0.0000 0.0898 0.0306 0.0046 62. (0.00030) RY ( 3) C 7 s( 0.00%)p 1.00( 89.82%)d 0.11( 10.18%) 0.0000 0.0000 0.0000 0.0000 0.0228 0.9475 0.0000 0.0000 0.0000 0.0000 -0.2940 0.1239 0.0000 0.0000 0.0000 63. (0.00006) RY ( 4) C 7 s( 38.52%)p 0.06( 2.15%)d 1.54( 59.33%) 64. (0.00000) RY ( 5) C 7 s( 42.68%)p 0.16( 7.01%)d 1.18( 50.31%) 65. (0.00000) RY ( 6) C 7 s( 75.69%)p 0.05( 3.94%)d 0.27( 20.38%) 66. (0.00000) RY ( 7) C 7 s( 21.04%)p 0.34( 7.24%)d 3.41( 71.72%) 67. (0.00000) RY ( 8) C 7 s( 0.00%)p 1.00( 8.80%)d10.36( 91.20%) 68. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 1.45%)d68.16( 98.55%) 69. (0.00000) RY (10) C 7 s( 10.01%)p 0.02( 0.22%)d 8.97( 89.78%) 70. (0.00075) RY ( 1) H 8 s(100.00%) -0.0018 1.0000 71. (0.00059) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 72. (0.00108) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. BD ( 1) C 1- C 2 90.0 270.0 91.0 270.0 1.0 91.0 90.0 1.0 7. BD ( 2) C 1- C 7 142.7 90.0 90.7 179.5 89.1 89.3 180.5 89.1 10. BD ( 2) C 2- C 3 142.7 270.0 90.7 180.5 89.1 89.3 179.5 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. BD ( 1) C 1- C 2 17. BD*( 1) C 1- C 7 1.65 1.22 0.040 5. BD ( 1) C 1- C 2 20. BD*( 1) C 2- C 3 1.65 1.22 0.040 5. BD ( 1) C 1- C 2 24. BD*( 1) C 3- H 5 1.77 1.03 0.038 5. BD ( 1) C 1- C 2 26. BD*( 1) C 7- H 9 1.77 1.03 0.038 5. BD ( 1) C 1- C 2 47. RY ( 1) C 3 1.40 1.68 0.043 5. BD ( 1) C 1- C 2 60. RY ( 1) C 7 1.40 1.68 0.043 6. BD ( 1) C 1- C 7 16. BD*( 1) C 1- C 2 1.85 1.10 0.040 6. BD ( 1) C 1- C 7 19. BD*( 1) C 1- H 10 1.36 1.08 0.034 6. BD ( 1) C 1- C 7 22. BD*( 1) C 2- H 6 0.78 1.08 0.026 6. BD ( 1) C 1- C 7 25. BD*( 1) C 7- H 8 0.84 1.08 0.027 6. BD ( 1) C 1- C 7 26. BD*( 1) C 7- H 9 0.93 1.09 0.028 6. BD ( 1) C 1- C 7 37. RY ( 1) C 2 1.57 1.78 0.047 6. BD ( 1) C 1- C 7 38. RY ( 2) C 2 0.56 1.39 0.025 6. BD ( 1) C 1- C 7 72. RY ( 1) H 10 0.69 1.22 0.026 7. BD ( 2) C 1- C 7 21. BD*( 2) C 2- C 3 12.78 0.31 0.057 7. BD ( 2) C 1- C 7 39. RY ( 3) C 2 0.94 1.65 0.035 8. BD ( 1) C 1- H 10 17. BD*( 1) C 1- C 7 0.71 1.14 0.025 8. BD ( 1) C 1- H 10 20. BD*( 1) C 2- C 3 3.11 1.14 0.053 8. BD ( 1) C 1- H 10 25. BD*( 1) C 7- H 8 3.99 0.95 0.055 8. BD ( 1) C 1- H 10 37. RY ( 1) C 2 0.84 1.65 0.033 8. BD ( 1) C 1- H 10 60. RY ( 1) C 7 0.92 1.60 0.034 9. BD ( 1) C 2- C 3 16. BD*( 1) C 1- C 2 1.85 1.10 0.040 9. BD ( 1) C 2- C 3 19. BD*( 1) C 1- H 10 0.78 1.08 0.026 9. BD ( 1) C 2- C 3 22. BD*( 1) C 2- H 6 1.36 1.08 0.034 9. BD ( 1) C 2- C 3 23. BD*( 1) C 3- H 4 0.84 1.08 0.027 9. BD ( 1) C 2- C 3 24. BD*( 1) C 3- H 5 0.93 1.09 0.028 9. BD ( 1) C 2- C 3 27. RY ( 1) C 1 1.57 1.78 0.047 9. BD ( 1) C 2- C 3 28. RY ( 2) C 1 0.56 1.39 0.025 9. BD ( 1) C 2- C 3 59. RY ( 1) H 6 0.69 1.22 0.026 10. BD ( 2) C 2- C 3 18. BD*( 2) C 1- C 7 12.78 0.31 0.057 10. BD ( 2) C 2- C 3 29. RY ( 3) C 1 0.94 1.65 0.035 11. BD ( 1) C 2- H 6 17. BD*( 1) C 1- C 7 3.11 1.14 0.053 11. BD ( 1) C 2- H 6 20. BD*( 1) C 2- C 3 0.71 1.14 0.025 11. BD ( 1) C 2- H 6 23. BD*( 1) C 3- H 4 3.99 0.95 0.055 11. BD ( 1) C 2- H 6 27. RY ( 1) C 1 0.84 1.65 0.033 11. BD ( 1) C 2- H 6 47. RY ( 1) C 3 0.92 1.60 0.034 12. BD ( 1) C 3- H 4 20. BD*( 1) C 2- C 3 0.57 1.15 0.023 12. BD ( 1) C 3- H 4 22. BD*( 1) C 2- H 6 3.86 0.95 0.054 12. BD ( 1) C 3- H 4 37. RY ( 1) C 2 0.65 1.66 0.029 12. BD ( 1) C 3- H 4 38. RY ( 2) C 2 1.28 1.26 0.036 13. BD ( 1) C 3- H 5 16. BD*( 1) C 1- C 2 5.18 0.97 0.063 13. BD ( 1) C 3- H 5 20. BD*( 1) C 2- C 3 0.72 1.15 0.026 13. BD ( 1) C 3- H 5 37. RY ( 1) C 2 1.50 1.65 0.045 14. BD ( 1) C 7- H 8 17. BD*( 1) C 1- C 7 0.57 1.15 0.023 14. BD ( 1) C 7- H 8 19. BD*( 1) C 1- H 10 3.86 0.95 0.054 14. BD ( 1) C 7- H 8 27. RY ( 1) C 1 0.65 1.66 0.029 14. BD ( 1) C 7- H 8 28. RY ( 2) C 1 1.28 1.26 0.036 15. BD ( 1) C 7- H 9 16. BD*( 1) C 1- C 2 5.18 0.97 0.063 15. BD ( 1) C 7- H 9 17. BD*( 1) C 1- C 7 0.72 1.15 0.026 15. BD ( 1) C 7- H 9 27. RY ( 1) C 1 1.50 1.65 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19182 2. CR ( 1) C 2 2.00000 -10.19182 3. CR ( 1) C 3 2.00000 -10.18282 4. CR ( 1) C 7 2.00000 -10.18282 5. BD ( 1) C 1- C 2 1.98217 -0.55410 24(v),26(v),17(g),20(g) 47(v),60(v) 6. BD ( 1) C 1- C 7 1.98991 -0.60922 16(g),37(v),19(g),26(g) 25(g),22(v),72(v),38(v) 7. BD ( 2) C 1- C 7 1.93736 -0.26146 21(v),39(v) 8. BD ( 1) C 1- H 10 1.98037 -0.47484 25(v),20(v),60(v),37(v) 17(g) 9. BD ( 1) C 2- C 3 1.98991 -0.60922 16(g),27(v),22(g),24(g) 23(g),19(v),59(v),28(v) 10. BD ( 2) C 2- C 3 1.93736 -0.26146 18(v),29(v) 11. BD ( 1) C 2- H 6 1.98037 -0.47484 23(v),17(v),47(v),27(v) 20(g) 12. BD ( 1) C 3- H 4 1.98710 -0.48218 22(v),38(v),37(v),20(g) 13. BD ( 1) C 3- H 5 1.98641 -0.48108 16(v),37(v),20(g) 14. BD ( 1) C 7- H 8 1.98710 -0.48218 19(v),28(v),27(v),17(g) 15. BD ( 1) C 7- H 9 1.98641 -0.48108 16(v),27(v),17(g) ------ non-Lewis ---------------------------------- 16. BD*( 1) C 1- C 2 0.02277 0.49162 17. BD*( 1) C 1- C 7 0.00883 0.66650 18. BD*( 2) C 1- C 7 0.06150 0.05252 19. BD*( 1) C 1- H 10 0.01378 0.46979 20. BD*( 1) C 2- C 3 0.00883 0.66650 21. BD*( 2) C 2- C 3 0.06150 0.05252 22. BD*( 1) C 2- H 6 0.01378 0.46979 23. BD*( 1) C 3- H 4 0.01035 0.47488 24. BD*( 1) C 3- H 5 0.00627 0.47871 25. BD*( 1) C 7- H 8 0.01035 0.47488 26. BD*( 1) C 7- H 9 0.00627 0.47871 27. RY ( 1) C 1 0.00565 1.17305 28. RY ( 2) C 1 0.00224 0.77947 29. RY ( 3) C 1 0.00084 1.38500 30. RY ( 4) C 1 0.00018 2.15835 31. RY ( 5) C 1 0.00006 2.28135 32. RY ( 6) C 1 0.00002 3.03940 33. RY ( 7) C 1 0.00000 2.21489 34. RY ( 8) C 1 0.00000 1.77980 35. RY ( 9) C 1 0.00000 2.24013 36. RY (10) C 1 0.00000 1.20156 37. RY ( 1) C 2 0.00565 1.17305 38. RY ( 2) C 2 0.00224 0.77947 39. RY ( 3) C 2 0.00084 1.38500 40. RY ( 4) C 2 0.00018 2.15835 41. RY ( 5) C 2 0.00006 2.28135 42. RY ( 6) C 2 0.00002 3.03940 43. RY ( 7) C 2 0.00000 2.21489 44. RY ( 8) C 2 0.00000 1.77980 45. RY ( 9) C 2 0.00000 2.24013 46. RY (10) C 2 0.00000 1.20156 47. RY ( 1) C 3 0.00323 1.12138 48. RY ( 2) C 3 0.00063 0.63257 49. RY ( 3) C 3 0.00030 0.69600 50. RY ( 4) C 3 0.00006 2.34852 51. RY ( 5) C 3 0.00000 1.67871 52. RY ( 6) C 3 0.00000 3.25437 53. RY ( 7) C 3 0.00000 1.81926 54. RY ( 8) C 3 0.00000 1.67986 55. RY ( 9) C 3 0.00000 1.81614 56. RY (10) C 3 0.00000 2.38127 57. RY ( 1) H 4 0.00075 0.66268 58. RY ( 1) H 5 0.00059 0.62249 59. RY ( 1) H 6 0.00108 0.60912 60. RY ( 1) C 7 0.00323 1.12138 61. RY ( 2) C 7 0.00063 0.63257 62. RY ( 3) C 7 0.00030 0.69600 63. RY ( 4) C 7 0.00006 2.34852 64. RY ( 5) C 7 0.00000 1.67871 65. RY ( 6) C 7 0.00000 3.25437 66. RY ( 7) C 7 0.00000 1.81926 67. RY ( 8) C 7 0.00000 1.67986 68. RY ( 9) C 7 0.00000 1.81614 69. RY (10) C 7 0.00000 2.38127 70. RY ( 1) H 8 0.00075 0.66268 71. RY ( 1) H 9 0.00059 0.62249 72. RY ( 1) H 10 0.00108 0.60912 ------------------------------- Total Lewis 29.74446 ( 99.1482%) Valence non-Lewis 0.22424 ( 0.7475%) Rydberg non-Lewis 0.03130 ( 0.1043%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 D 1 7 S 1 10 D 2 3 S 2 6 S 3 4 S 3 5 S 7 8 S 7 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1441563 words of 99972236 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 21 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.25554, f(w)=0.90650 converged after 27 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.25554 0.01618 0.90650 0.94182 0.94182 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 2 0 0 1 2. C 1 0 2 0 0 1 0 0 0 0 3. C 0 2 0 1 1 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 0 0 7. C 2 0 0 0 0 0 0 1 1 0 8. H 0 0 0 0 0 0 1 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 88.14 2 3.10 C 1- C 2, ( C 1- C 7), ( C 2- C 3), C 3 3 3.10 C 1- C 2, ( C 1- C 7), ( C 2- C 3), C 7 4 0.56 ( C 1- C 2), C 2- C 3, ( C 3- H 5), C 1 5 0.56 ( C 1- C 2), C 1- C 7, ( C 7- H 9), C 2 6 0.55 C 1- C 7, ( C 1- H 10), ( C 7- H 8), H 8 7 0.55 C 2- C 3, ( C 2- H 6), ( C 3- H 4), H 4 8 0.52 C 2- C 3, ( C 2- H 6), ( C 3- H 4), H 6 9 0.52 C 1- C 7, ( C 1- H 10), ( C 7- H 8), H 10 10 0.39 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3 11 0.39 C 1- C 2, ( C 1- C 7), ( C 2- H 6), C 7 12 0.34 ( C 1- C 2), C 2- C 3, ( C 3- H 5), H 5 13 0.34 ( C 1- C 2), C 1- C 7, ( C 7- H 9), H 9 14 0.30 ( C 1- C 7), ( C 1- H 10), C 1, H 10 15 0.30 ( C 2- C 3), ( C 2- H 6), C 2, H 6 16-19 0.32 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0109 1.0487 0.0000 0.0000 0.0000 0.0000 1.9491 0.0000 0.0000 c --- 0.9824 0.0000 0.0000 0.0000 0.0000 1.9042 0.0000 0.0000 i --- 0.0663 0.0000 0.0000 0.0000 0.0000 0.0449 0.0000 0.0000 2. C t 1.0487 0.0109 1.9491 0.0000 0.0000 0.9824 0.0000 0.0000 0.0000 c 0.9824 --- 1.9042 0.0000 0.0000 0.7531 0.0000 0.0000 0.0000 i 0.0663 --- 0.0449 0.0000 0.0000 0.2292 0.0000 0.0000 0.0000 3. C t 0.0000 1.9491 0.0358 0.9893 0.9910 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.9042 --- 0.7788 0.7725 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0449 --- 0.2105 0.2185 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9893 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7788 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2105 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9910 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7725 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2185 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9824 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 c 0.0000 0.7531 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2292 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 1.9491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0358 0.9893 0.9910 c 1.9042 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7788 0.7725 i 0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2105 0.2185 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9893 0.0055 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7788 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2105 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 0.0000 0.0034 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7725 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2185 0.0000 --- 10. H t 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9824 c 0.7531 i 0.2292 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. H t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0082 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9802 3.6397 0.3404 2. C 3.9802 3.6397 0.3404 3. C 3.9294 3.4554 0.4739 4. H 0.9893 0.7788 0.2105 5. H 0.9910 0.7725 0.2185 6. H 0.9824 0.7531 0.2292 7. C 3.9294 3.4554 0.4739 8. H 0.9893 0.7788 0.2105 9. H 0.9910 0.7725 0.2185 10. H 0.9824 0.7531 0.2292 $NRTSTR STR ! Wgt = 88.14% BOND S 1 2 D 1 7 S 1 10 D 2 3 S 2 6 S 3 4 S 3 5 S 7 8 S 7 9 END END $END Maximum scratch memory used by NBO was 1588730 words Maximum scratch memory used by G09NBO was 34806 words Read Unf file /scratch/webmo-13362/39847/Gau-4656.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H6 s-cis NAtoms= 10 NBasis= 72 NBsUse= 72 ICharg= 0 Multip= 1 NE= 30 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -155.985949614 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C4H6\BESSELMAN\19-Nov-2016\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 4H6 s-cis\\0,1\C\C,1,1.471312\C,2,1.339924652,1,127.2807692\H,3,1.0872 53784,2,122.5132659,1,0.,0\H,3,1.085817132,2,121.1618422,1,180.,0\H,2, 1.089689861,1,114.853086,3,180.,0\C,1,1.339924652,2,127.2807692,3,0.,0 \H,7,1.087253784,1,122.5132659,2,0.,0\H,7,1.085817132,1,121.1618422,2, 180.,0\H,1,1.089689861,2,114.853086,3,180.,0\\Version=EM64L-G09RevD.01 \State=1-A1\HF=-155.9859496\RMSD=1.659e-09\Dipole=-0.0335378,0.,0.\Qua drupole=1.4154735,-2.6290163,1.2135428,0.,0.,0.\PG=C02V [SGV(C4H6)]\\@ 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 20.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 19 19:19:51 2016.