Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/529832/Gau-8418.inp" -scrdir="/scratch/webmo-13362/529832/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8419. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Oct-2020 ****************************************** %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=2,172=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------- C4H2Cl2 trans dichlorocummulene ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.00539 1.31466 0. C 0. 2.58252 0. C -0.00539 3.89718 0. Cl 1.45631 4.85871 0. H -0.91046 4.4941 0. Cl -1.4617 -0.96153 0. H 0.90507 -0.59692 0. 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 -0.005390 1.314657 0.000000 3 6 0 0.000000 2.582523 0.000000 4 6 0 -0.005390 3.897180 0.000000 5 17 0 1.456308 4.858706 0.000000 6 1 0 -0.910457 4.494100 0.000000 7 17 0 -1.461698 -0.961526 0.000000 8 1 0 0.905067 -0.596920 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314668 0.000000 3 C 2.582523 1.267877 0.000000 4 C 3.897184 2.582523 1.314668 0.000000 5 Cl 5.072263 3.833646 2.702192 1.749598 0.000000 6 H 4.585397 3.305753 2.117323 1.084186 2.394685 7 Cl 1.749598 2.702192 3.833646 5.072263 6.510750 8 H 1.084186 2.117323 3.305753 4.585397 5.483404 6 7 8 6 H 0.000000 7 Cl 5.483404 0.000000 8 H 5.405054 2.394685 0.000000 Stoichiometry C4H2Cl2 Framework group C2H[SGH(C4H2Cl2)] Deg. of freedom 7 Full point group C2H NOp 4 Largest Abelian subgroup C2H 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 -0.002695 1.948590 0.000000 2 6 0 0.002695 0.633933 0.000000 3 6 0 -0.002695 -0.633933 0.000000 4 6 0 0.002695 -1.948590 0.000000 5 17 0 -1.459003 -2.910116 0.000000 6 1 0 0.907762 -2.545510 0.000000 7 17 0 1.459003 2.910116 0.000000 8 1 0 -0.907762 2.545510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0927574 0.6077883 0.5899430 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 38 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 102 basis functions, 224 primitive gaussians, 102 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 261.2847161723 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= 102 RedAO= T EigKep= 2.13D-04 NBF= 38 13 13 38 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 13 38 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (BU) (BG) (AG) (AU) (AG) (AG) (AU) (BU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=24932501. 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) = -1073.91908113 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) Virtual (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.56595-101.56595 -10.27668 -10.27668 -10.23617 Alpha occ. eigenvalues -- -10.23473 -9.48218 -9.48218 -7.24632 -7.24632 Alpha occ. eigenvalues -- -7.23654 -7.23654 -7.23578 -7.23578 -0.89081 Alpha occ. eigenvalues -- -0.88461 -0.80455 -0.73956 -0.66175 -0.54195 Alpha occ. eigenvalues -- -0.51653 -0.47263 -0.45997 -0.40121 -0.37330 Alpha occ. eigenvalues -- -0.32776 -0.32631 -0.32415 -0.29727 -0.24310 Alpha virt. eigenvalues -- -0.07452 -0.04984 0.03169 0.06408 0.12998 Alpha virt. eigenvalues -- 0.13744 0.19029 0.23780 0.30537 0.35103 Alpha virt. eigenvalues -- 0.36517 0.36685 0.39443 0.41734 0.43053 Alpha virt. eigenvalues -- 0.43517 0.44163 0.44322 0.47721 0.51000 Alpha virt. eigenvalues -- 0.53779 0.55177 0.62726 0.62738 0.69100 Alpha virt. eigenvalues -- 0.73658 0.77864 0.78367 0.83222 0.83709 Alpha virt. eigenvalues -- 0.84982 0.85026 0.85413 0.86266 0.86907 Alpha virt. eigenvalues -- 0.90844 0.94176 1.01253 1.02300 1.05575 Alpha virt. eigenvalues -- 1.06897 1.10617 1.15020 1.18131 1.28980 Alpha virt. eigenvalues -- 1.29423 1.45802 1.51614 1.58617 1.61637 Alpha virt. eigenvalues -- 1.65777 1.70403 1.78929 1.80939 1.96705 Alpha virt. eigenvalues -- 1.97631 2.07708 2.13367 2.18688 2.19168 Alpha virt. eigenvalues -- 2.29112 2.41448 2.81785 2.93543 3.02646 Alpha virt. eigenvalues -- 3.46196 4.00774 4.05805 4.25918 4.31891 Alpha virt. eigenvalues -- 4.38728 4.91512 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -101.56595-101.56595 -10.27668 -10.27668 -10.23617 1 1 C 1S -0.00000 0.00000 0.70198 0.70198 -0.00886 2 2S -0.00007 0.00007 0.03469 0.03470 -0.00081 3 2PX -0.00004 0.00004 0.00048 0.00053 0.00001 4 2PY -0.00003 0.00002 -0.00007 0.00001 0.00070 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00050 0.00002 -0.00690 -0.01069 0.00186 7 3PX -0.00002 0.00006 -0.00096 -0.00137 -0.00026 8 3PY -0.00016 -0.00004 -0.00051 0.00100 -0.00101 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 -0.00003 -0.00664 -0.00667 -0.00006 11 4YY -0.00001 -0.00000 -0.00638 -0.00635 -0.00042 12 4ZZ 0.00001 -0.00001 -0.00671 -0.00673 -0.00001 13 4XY 0.00003 -0.00003 -0.00009 -0.00009 -0.00001 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 -0.00000 0.00000 0.00820 0.00848 0.70152 17 2S -0.00004 0.00001 -0.00018 0.00005 0.03412 18 2PX 0.00001 -0.00000 -0.00001 -0.00003 0.00003 19 2PY 0.00001 -0.00002 -0.00034 -0.00036 0.00062 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00092 -0.00008 0.00845 0.00423 -0.00495 22 3PX 0.00003 -0.00009 0.00014 0.00062 0.00003 23 3PY -0.00100 -0.00002 -0.00461 0.00234 -0.00092 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00000 -0.00028 -0.00023 -0.00740 26 4YY 0.00006 -0.00001 -0.00009 -0.00026 -0.00604 27 4ZZ -0.00000 -0.00000 -0.00020 -0.00016 -0.00741 28 4XY 0.00002 -0.00002 0.00001 -0.00003 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 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1.24023 67 3PX 0.00000 0.82544 68 3PY 0.00000 0.00000 0.97273 69 3PZ 0.00000 0.00000 0.00000 1.06152 70 4S 0.42630 0.00000 0.00000 0.00000 0.26572 71 4PX 0.00000 0.19369 0.00000 0.00000 0.00000 72 4PY 0.00000 0.00000 0.28590 0.00000 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.35117 0.00000 74 5XX -0.00540 0.00000 0.00000 0.00000 -0.00817 75 5YY -0.01051 0.00000 0.00000 0.00000 -0.00366 76 5ZZ -0.01433 0.00000 0.00000 0.00000 -0.00067 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.00017 -0.00109 0.00003 0.00000 -0.00066 81 2S -0.00173 -0.01605 0.00098 0.00000 0.00155 82 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 88 3PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 89 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 91 4S -0.00000 -0.00000 -0.00000 0.00000 0.00000 92 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 93 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 94 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 95 5XX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 96 5YY 0.00000 0.00000 0.00000 0.00000 -0.00000 97 5ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 98 5XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 99 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4PX 0.13284 72 4PY 0.00000 0.22853 73 4PZ 0.00000 0.00000 0.30256 74 5XX 0.00000 0.00000 0.00000 0.00445 75 5YY 0.00000 0.00000 0.00000 0.00011 0.00161 76 5ZZ 0.00000 0.00000 0.00000 -0.00022 0.00018 77 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.00926 0.00051 0.00000 0.00005 -0.00000 81 2S -0.02954 0.00281 0.00000 0.00008 -0.00015 82 7 Cl 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00000 -0.00000 0.00000 -0.00000 0.00000 88 3PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 89 3PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 90 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 91 4S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 93 4PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 94 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 95 5XX -0.00000 -0.00000 0.00000 0.00000 0.00000 96 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 5ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 98 5XY -0.00000 -0.00000 0.00000 0.00000 0.00000 99 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 -0.00000 76 77 78 79 80 76 5ZZ 0.00164 77 5XY 0.00000 0.00414 78 5XZ 0.00000 0.00000 0.00189 79 5YZ 0.00000 0.00000 0.00000 0.00092 80 6 H 1S -0.00000 -0.00001 0.00000 0.00000 0.21129 81 2S 0.00004 -0.00007 0.00000 0.00000 0.08905 82 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00000 -0.00000 0.00000 0.00000 0.00000 88 3PX -0.00000 -0.00000 0.00000 0.00000 0.00000 89 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00000 -0.00000 0.00000 0.00000 0.00000 92 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 93 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 5YY 0.00000 0.00000 0.00000 0.00000 -0.00000 97 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 81 82 83 84 85 81 2S 0.10376 82 7 Cl 1S 0.00000 2.16081 83 2S -0.00000 -0.16514 2.38870 84 2PX -0.00000 0.00000 0.00000 2.09073 85 2PY -0.00000 0.00000 0.00000 0.00000 2.11194 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00056 -0.15257 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.08639 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 -0.10461 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00000 0.00228 -0.07212 0.00000 0.00000 92 4PX 0.00000 0.00000 0.00000 -0.00977 0.00000 93 4PY 0.00001 0.00000 0.00000 0.00000 -0.01377 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5XX 0.00000 0.00006 -0.00469 0.00000 0.00000 96 5YY -0.00000 0.00006 -0.00420 0.00000 0.00000 97 5ZZ 0.00000 0.00006 -0.00384 0.00000 0.00000 98 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 8 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 102 2S -0.00000 -0.00000 0.00008 0.00038 -0.00003 86 87 88 89 90 86 2PZ 2.12532 87 3S 0.00000 1.24023 88 3PX 0.00000 0.00000 0.82544 89 3PY 0.00000 0.00000 0.00000 0.97273 90 3PZ -0.11612 0.00000 0.00000 0.00000 1.06152 91 4S 0.00000 0.42630 0.00000 0.00000 0.00000 92 4PX 0.00000 0.00000 0.19369 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00000 0.28590 0.00000 94 4PZ -0.01673 0.00000 0.00000 0.00000 0.35117 95 5XX 0.00000 -0.00540 0.00000 0.00000 0.00000 96 5YY 0.00000 -0.01051 0.00000 0.00000 0.00000 97 5ZZ 0.00000 -0.01433 0.00000 0.00000 0.00000 98 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 8 H 1S 0.00000 -0.00017 -0.00109 0.00003 0.00000 102 2S 0.00000 -0.00173 -0.01605 0.00098 0.00000 91 92 93 94 95 91 4S 0.26572 92 4PX 0.00000 0.13284 93 4PY 0.00000 0.00000 0.22853 94 4PZ 0.00000 0.00000 0.00000 0.30256 95 5XX -0.00817 0.00000 0.00000 0.00000 0.00445 96 5YY -0.00366 0.00000 0.00000 0.00000 0.00011 97 5ZZ -0.00067 0.00000 0.00000 0.00000 -0.00022 98 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 8 H 1S -0.00066 -0.00926 0.00051 0.00000 0.00005 102 2S 0.00155 -0.02954 0.00281 0.00000 0.00008 96 97 98 99 100 96 5YY 0.00161 97 5ZZ 0.00018 0.00164 98 5XY 0.00000 0.00000 0.00414 99 5XZ 0.00000 0.00000 0.00000 0.00189 100 5YZ 0.00000 0.00000 0.00000 0.00000 0.00092 101 8 H 1S -0.00000 -0.00000 -0.00001 0.00000 0.00000 102 2S -0.00015 0.00004 -0.00007 0.00000 0.00000 101 102 101 8 H 1S 0.21129 102 2S 0.08905 0.10376 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.69613 3 2PX 0.64896 4 2PY 0.74940 5 2PZ 0.63034 6 3S 0.69947 7 3PX 0.26918 8 3PY 0.40610 9 3PZ 0.45501 10 4XX 0.01232 11 4YY 0.01201 12 4ZZ -0.02693 13 4XY 0.01830 14 4XZ 0.00289 15 4YZ 0.00789 16 2 C 1S 1.99189 17 2S 0.71588 18 2PX 0.60729 19 2PY 0.82321 20 2PZ 0.61229 21 3S 0.65273 22 3PX 0.36333 23 3PY -0.44297 24 3PZ 0.35953 25 4XX -0.02561 26 4YY 0.01681 27 4ZZ -0.02624 28 4XY 0.01023 29 4XZ 0.00003 30 4YZ 0.01275 31 3 C 1S 1.99189 32 2S 0.71588 33 2PX 0.60729 34 2PY 0.82321 35 2PZ 0.61229 36 3S 0.65273 37 3PX 0.36333 38 3PY -0.44297 39 3PZ 0.35953 40 4XX -0.02561 41 4YY 0.01681 42 4ZZ -0.02624 43 4XY 0.01023 44 4XZ 0.00003 45 4YZ 0.01275 46 4 C 1S 1.99171 47 2S 0.69613 48 2PX 0.64896 49 2PY 0.74940 50 2PZ 0.63034 51 3S 0.69947 52 3PX 0.26918 53 3PY 0.40610 54 3PZ 0.45501 55 4XX 0.01232 56 4YY 0.01201 57 4ZZ -0.02693 58 4XY 0.01830 59 4XZ 0.00289 60 4YZ 0.00789 61 5 Cl 1S 1.99865 62 2S 1.98789 63 2PX 1.98974 64 2PY 1.99118 65 2PZ 1.99236 66 3S 1.47243 67 3PX 1.07524 68 3PY 1.21808 69 3PZ 1.30129 70 4S 0.51849 71 4PX 0.32806 72 4PY 0.49949 73 4PZ 0.61813 74 5XX 0.00113 75 5YY -0.01385 76 5ZZ -0.02096 77 5XY 0.01250 78 5XZ 0.00501 79 5YZ 0.00249 80 6 H 1S 0.51913 81 2S 0.25959 82 7 Cl 1S 1.99865 83 2S 1.98789 84 2PX 1.98974 85 2PY 1.99118 86 2PZ 1.99236 87 3S 1.47243 88 3PX 1.07524 89 3PY 1.21808 90 3PZ 1.30129 91 4S 0.51849 92 4PX 0.32806 93 4PY 0.49949 94 4PZ 0.61813 95 5XX 0.00113 96 5YY -0.01385 97 5ZZ -0.02096 98 5XY 0.01250 99 5XZ 0.00501 100 5YZ 0.00249 101 8 H 1S 0.51913 102 2S 0.25959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.745452 0.628699 -0.378434 -0.008506 -0.000217 0.000139 2 C 0.628699 5.709026 -0.213335 -0.378434 -0.007392 0.008681 3 C -0.378434 -0.213335 5.709026 0.628699 -0.071687 -0.004397 4 C -0.008506 -0.378434 0.628699 5.745452 0.252253 0.333387 5 Cl -0.000217 -0.007392 -0.071687 0.252253 16.856641 -0.052255 6 H 0.000139 0.008681 -0.004397 0.333387 -0.052255 0.493145 7 Cl 0.252253 -0.071687 -0.007392 -0.000217 -0.000006 0.000016 8 H 0.333387 -0.004397 0.008681 0.000139 0.000016 -0.000003 7 8 1 C 0.252253 0.333387 2 C -0.071687 -0.004397 3 C -0.007392 0.008681 4 C -0.000217 0.000139 5 Cl -0.000006 0.000016 6 H 0.000016 -0.000003 7 Cl 16.856641 -0.052255 8 H -0.052255 0.493145 Mulliken charges: 1 1 C -0.572774 2 C 0.328840 3 C 0.328840 4 C -0.572774 5 Cl 0.022648 6 H 0.221286 7 Cl 0.022648 8 H 0.221286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.351487 2 C 0.328840 3 C 0.328840 4 C -0.351487 5 Cl 0.022648 7 Cl 0.022648 Electronic spatial extent (au): = 1624.9179 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= -47.0059 YY= -46.8052 ZZ= -48.9189 XY= -5.5785 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5707 YY= 0.7715 ZZ= -1.3422 XY= -5.5785 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= -358.8369 YYYY= -1639.7601 ZZZZ= -51.8695 XXXY= -294.9764 XXXZ= 0.0000 YYYX= -331.5211 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -308.9805 XXZZ= -72.5236 YYZZ= -289.3117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -105.1147 N-N= 2.612847161723D+02 E-N=-3.065047674818D+03 KE= 1.069613564833D+03 Symmetry AG KE= 4.872826306933D+02 Symmetry BG KE= 4.820989837427D+01 Symmetry AU KE= 4.774942659602D+01 Symmetry BU KE= 4.863716091693D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -101.565951 136.907090 2 (AG)--O -101.565951 136.907119 3 (BU)--O -10.276678 15.882466 4 (AG)--O -10.276676 15.882399 5 (AG)--O -10.236169 15.864791 6 (BU)--O -10.234727 15.889134 7 (AG)--O -9.482177 21.548216 8 (BU)--O -9.482175 21.548319 9 (AG)--O -7.246325 20.532321 10 (BU)--O -7.246317 20.533708 11 (BG)--O -7.236542 20.555299 12 (AU)--O -7.236542 20.555311 13 (AG)--O -7.235783 20.554492 14 (BU)--O -7.235781 20.554827 15 (AG)--O -0.890810 2.397323 16 (BU)--O -0.884606 2.552095 17 (AG)--O -0.804554 2.234564 18 (BU)--O -0.739562 2.221412 19 (AG)--O -0.661752 1.969598 20 (BU)--O -0.541949 1.451780 21 (AG)--O -0.516528 1.419162 22 (BU)--O -0.472629 1.878416 23 (AG)--O -0.459974 1.989031 24 (AU)--O -0.401205 1.343485 25 (BG)--O -0.373303 1.863610 26 (BU)--O -0.327758 2.322501 27 (AG)--O -0.326305 2.342298 28 (AU)--O -0.324152 1.975918 29 (BU)--O -0.297273 1.444056 30 (BG)--O -0.243095 1.686040 31 (AU)--V -0.074519 1.518358 32 (AG)--V -0.049836 1.997234 33 (BU)--V 0.031686 2.199390 34 (AG)--V 0.064079 1.511893 35 (BG)--V 0.129977 1.713123 36 (BU)--V 0.137438 1.121510 37 (AG)--V 0.190286 1.312835 38 (BU)--V 0.237796 2.127668 39 (AG)--V 0.305372 1.643241 40 (BU)--V 0.351028 1.850244 41 (AG)--V 0.365166 1.824313 42 (BU)--V 0.366852 1.780876 43 (AG)--V 0.394428 2.165326 44 (BU)--V 0.417338 2.809287 45 (AG)--V 0.430528 2.757990 46 (AU)--V 0.435170 2.522661 47 (BG)--V 0.441629 2.634257 48 (BU)--V 0.443216 2.657401 49 (AG)--V 0.477212 2.524308 50 (AU)--V 0.510005 2.039010 51 (BU)--V 0.537794 1.936163 52 (BG)--V 0.551769 2.118744 53 (AG)--V 0.627261 2.187254 54 (AU)--V 0.627375 2.195815 55 (BU)--V 0.690996 1.939900 56 (BG)--V 0.736576 2.388641 57 (AG)--V 0.778639 2.475741 58 (BU)--V 0.783671 2.364638 59 (BU)--V 0.832217 2.358937 60 (AG)--V 0.837091 2.515581 61 (AU)--V 0.849824 2.576355 62 (BG)--V 0.850258 2.592186 63 (AG)--V 0.854130 2.778444 64 (AU)--V 0.862660 2.548650 65 (BU)--V 0.869073 2.654878 66 (BG)--V 0.908438 2.495243 67 (AG)--V 0.941756 2.503607 68 (AG)--V 1.012532 2.460513 69 (BU)--V 1.023005 2.855585 70 (AG)--V 1.055751 2.816707 71 (BU)--V 1.068972 2.564551 72 (BU)--V 1.106166 3.940450 73 (BU)--V 1.150203 2.692684 74 (AG)--V 1.181311 2.358942 75 (AG)--V 1.289801 2.682068 76 (AU)--V 1.294232 2.592297 77 (BG)--V 1.458023 2.599250 78 (AG)--V 1.516145 2.641632 79 (BU)--V 1.586174 2.922949 80 (AU)--V 1.616372 2.831696 81 (BU)--V 1.657767 2.839179 82 (BG)--V 1.704026 2.962523 83 (BG)--V 1.789292 3.038763 84 (BU)--V 1.809395 3.023920 85 (AG)--V 1.967045 3.683583 86 (AU)--V 1.976312 3.172607 87 (AG)--V 2.077083 3.519922 88 (AG)--V 2.133672 3.603458 89 (BU)--V 2.186881 3.732876 90 (AU)--V 2.191680 3.578466 91 (BU)--V 2.291119 4.230197 92 (BU)--V 2.414485 4.094429 93 (AG)--V 2.817845 5.478918 94 (BG)--V 2.935434 4.387904 95 (AG)--V 3.026459 4.637598 96 (BU)--V 3.461964 6.929659 97 (AG)--V 4.007742 10.623534 98 (BU)--V 4.058047 11.350651 99 (AG)--V 4.259179 13.396494 100 (BU)--V 4.318908 13.647412 101 (AG)--V 4.387281 11.001530 102 (BU)--V 4.915120 10.260477 Total kinetic energy from orbitals= 1.069613564833D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/529832/Gau-8419.EIn" output file "/scratch/webmo-13362/529832/Gau-8419.EOu" message file "/scratch/webmo-13362/529832/Gau-8419.EMs" fchk file "/scratch/webmo-13362/529832/Gau-8419.EFC" mat. el file "/scratch/webmo-13362/529832/Gau-8419.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/529832/Gau-8419.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 30 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 30 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 30 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 86 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 86 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 86 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 90 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 8 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 14 to matrix element file. Write BOND TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 8 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 8 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 8 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 32 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 8 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 8 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 8 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 8 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 8 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 8 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 8 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 8 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 24 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 24 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 5253 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5253 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5253 length 5253 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5253 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 10404 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 15759 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 102 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 10404 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5253 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5253 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5253 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5253 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C4H2Cl2 trans dichlorocummulene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.27664 2 C 1 s Val( 2s) 1.03600 -0.19594 3 C 1 s Ryd( 3s) 0.00183 1.12614 4 C 1 s Ryd( 4s) 0.00005 3.89558 5 C 1 px Val( 2p) 1.03927 -0.12756 6 C 1 px Ryd( 3p) 0.00156 0.85067 7 C 1 py Val( 2p) 1.08452 -0.05868 8 C 1 py Ryd( 3p) 0.00422 0.57860 9 C 1 pz Val( 2p) 1.08221 -0.16791 10 C 1 pz Ryd( 3p) 0.00123 0.57314 11 C 1 dxy Ryd( 3d) 0.00214 2.13138 12 C 1 dxz Ryd( 3d) 0.00056 1.65311 13 C 1 dyz Ryd( 3d) 0.00108 1.88717 14 C 1 dx2y2 Ryd( 3d) 0.00150 2.24800 15 C 1 dz2 Ryd( 3d) 0.00121 2.03603 16 C 2 s Cor( 1s) 2.00000 -10.23542 17 C 2 s Val( 2s) 0.87559 -0.04527 18 C 2 s Ryd( 3s) 0.00140 1.81798 19 C 2 s Ryd( 4s) 0.00023 2.69576 20 C 2 px Val( 2p) 0.98116 -0.10315 21 C 2 px Ryd( 3p) 0.00458 0.70239 22 C 2 py Val( 2p) 1.15458 0.06187 23 C 2 py Ryd( 3p) 0.00115 1.58753 24 C 2 pz Val( 2p) 0.99795 -0.10670 25 C 2 pz Ryd( 3p) 0.00104 0.63936 26 C 2 dxy Ryd( 3d) 0.00074 2.18090 27 C 2 dxz Ryd( 3d) 0.00001 1.69969 28 C 2 dyz Ryd( 3d) 0.00096 2.14798 29 C 2 dx2y2 Ryd( 3d) 0.00077 2.87571 30 C 2 dz2 Ryd( 3d) 0.00026 2.09728 31 C 3 s Cor( 1s) 2.00000 -10.23542 32 C 3 s Val( 2s) 0.87559 -0.04527 33 C 3 s Ryd( 3s) 0.00140 1.81798 34 C 3 s Ryd( 4s) 0.00023 2.69576 35 C 3 px Val( 2p) 0.98116 -0.10315 36 C 3 px Ryd( 3p) 0.00458 0.70239 37 C 3 py Val( 2p) 1.15458 0.06187 38 C 3 py Ryd( 3p) 0.00115 1.58753 39 C 3 pz Val( 2p) 0.99795 -0.10670 40 C 3 pz Ryd( 3p) 0.00104 0.63936 41 C 3 dxy Ryd( 3d) 0.00074 2.18090 42 C 3 dxz Ryd( 3d) 0.00001 1.69969 43 C 3 dyz Ryd( 3d) 0.00096 2.14798 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.87571 45 C 3 dz2 Ryd( 3d) 0.00026 2.09728 46 C 4 s Cor( 1s) 2.00000 -10.27664 47 C 4 s Val( 2s) 1.03600 -0.19594 48 C 4 s Ryd( 3s) 0.00183 1.12614 49 C 4 s Ryd( 4s) 0.00005 3.89558 50 C 4 px Val( 2p) 1.03927 -0.12756 51 C 4 px Ryd( 3p) 0.00156 0.85067 52 C 4 py Val( 2p) 1.08452 -0.05868 53 C 4 py Ryd( 3p) 0.00422 0.57860 54 C 4 pz Val( 2p) 1.08221 -0.16791 55 C 4 pz Ryd( 3p) 0.00123 0.57314 56 C 4 dxy Ryd( 3d) 0.00214 2.13138 57 C 4 dxz Ryd( 3d) 0.00056 1.65311 58 C 4 dyz Ryd( 3d) 0.00108 1.88717 59 C 4 dx2y2 Ryd( 3d) 0.00150 2.24800 60 C 4 dz2 Ryd( 3d) 0.00121 2.03603 61 Cl 5 s Cor( 1s) 2.00000 -101.54423 62 Cl 5 s Cor( 2s) 2.00000 -9.50358 63 Cl 5 s Val( 3s) 1.85287 -0.73524 64 Cl 5 s Ryd( 4s) 0.00303 0.52650 65 Cl 5 s Ryd( 5s) 0.00000 4.23873 66 Cl 5 px Cor( 2p) 1.99999 -7.24301 67 Cl 5 px Val( 3p) 1.46195 -0.28974 68 Cl 5 px Ryd( 4p) 0.00315 0.45037 69 Cl 5 py Cor( 2p) 1.99999 -7.23905 70 Cl 5 py Val( 3p) 1.74135 -0.31153 71 Cl 5 py Ryd( 4p) 0.00212 0.46863 72 Cl 5 pz Cor( 2p) 2.00000 -7.23650 73 Cl 5 pz Val( 3p) 1.91042 -0.32550 74 Cl 5 pz Ryd( 4p) 0.00181 0.46151 75 Cl 5 dxy Ryd( 3d) 0.00437 1.10210 76 Cl 5 dxz Ryd( 3d) 0.00185 0.89551 77 Cl 5 dyz Ryd( 3d) 0.00090 0.86901 78 Cl 5 dx2y2 Ryd( 3d) 0.00180 0.99793 79 Cl 5 dz2 Ryd( 3d) 0.00167 0.93227 80 H 6 s Val( 1s) 0.73327 0.08711 81 H 6 s Ryd( 2s) 0.00169 0.56299 82 Cl 7 s Cor( 1s) 2.00000 -101.54423 83 Cl 7 s Cor( 2s) 2.00000 -9.50358 84 Cl 7 s Val( 3s) 1.85287 -0.73524 85 Cl 7 s Ryd( 4s) 0.00303 0.52650 86 Cl 7 s Ryd( 5s) 0.00000 4.23873 87 Cl 7 px Cor( 2p) 1.99999 -7.24301 88 Cl 7 px Val( 3p) 1.46195 -0.28974 89 Cl 7 px Ryd( 4p) 0.00315 0.45037 90 Cl 7 py Cor( 2p) 1.99999 -7.23905 91 Cl 7 py Val( 3p) 1.74135 -0.31153 92 Cl 7 py Ryd( 4p) 0.00212 0.46863 93 Cl 7 pz Cor( 2p) 2.00000 -7.23650 94 Cl 7 pz Val( 3p) 1.91042 -0.32550 95 Cl 7 pz Ryd( 4p) 0.00181 0.46151 96 Cl 7 dxy Ryd( 3d) 0.00437 1.10210 97 Cl 7 dxz Ryd( 3d) 0.00185 0.89551 98 Cl 7 dyz Ryd( 3d) 0.00090 0.86901 99 Cl 7 dx2y2 Ryd( 3d) 0.00180 0.99793 100 Cl 7 dz2 Ryd( 3d) 0.00167 0.93227 101 H 8 s Val( 1s) 0.73327 0.08711 102 H 8 s Ryd( 2s) 0.00169 0.56299 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25738 2.00000 4.24200 0.01538 6.25738 C 2 -0.02041 2.00000 4.00928 0.01113 6.02041 C 3 -0.02041 2.00000 4.00928 0.01113 6.02041 C 4 -0.25738 2.00000 4.24200 0.01538 6.25738 Cl 5 0.01274 9.99998 6.96658 0.02069 16.98726 H 6 0.26504 0.00000 0.73327 0.00169 0.73496 Cl 7 0.01274 9.99998 6.96658 0.02069 16.98726 H 8 0.26504 0.00000 0.73327 0.00169 0.73496 ==================================================================== * Total * 0.00000 27.99994 31.90226 0.09780 60.00000 Natural Population --------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 31.90226 ( 99.6946% of 32) Natural Minimal Basis 59.90220 ( 99.8370% of 60) Natural Rydberg Basis 0.09780 ( 0.1630% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.21)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.88)2p( 3.13)3p( 0.01) C 3 [core]2s( 0.88)2p( 3.13)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.21)3p( 0.01)3d( 0.01) Cl 5 [core]3s( 1.85)3p( 5.11)3d( 0.01)4p( 0.01) H 6 1s( 0.73) Cl 7 [core]3s( 1.85)3p( 5.11)3d( 0.01)4p( 0.01) H 8 1s( 0.73) 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 56.78275 3.21725 14 7 0 9 3 3 2 2 1.89 57.68114 2.31886 14 8 0 8 2 2 3 2 1.88 59.29013 0.70987 14 10 0 6 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 31.29019 ( 97.782% of 32) ================== ============================= Total Lewis 59.29013 ( 98.817% of 60) ----------------------------------------------------- Valence non-Lewis 0.65549 ( 1.092% of 60) Rydberg non-Lewis 0.05438 ( 0.091% of 60) ================== ============================= Total non-Lewis 0.70987 ( 1.183% of 60) ------------------------------------------------------- (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 4 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. (2.00000) CR ( 1)Cl 5 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 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 2)Cl 5 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 7. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 8. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 2)Cl 7 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 12. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 13. (1.99999) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99479) LP ( 1)Cl 5 s( 82.26%)p 0.22( 17.73%)d 0.00( 0.01%) 0.0000 0.0000 0.9069 0.0119 0.0000 0.0000 -0.4109 0.0078 0.0000 -0.0911 0.0078 0.0000 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0054 0.0052 16. (1.97294) LP ( 2)Cl 5 s( 1.98%)p49.52( 98.00%)d 0.01( 0.02%) 0.0000 0.0000 0.1407 0.0000 0.0001 0.0000 0.4998 0.0085 0.0000 -0.8544 -0.0123 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0129 0.0005 17. (1.91154) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0166 0.0000 0.0151 0.0089 0.0000 0.0000 18. (1.99479) LP ( 1)Cl 7 s( 82.26%)p 0.22( 17.73%)d 0.00( 0.01%) 0.0000 0.0000 0.9069 0.0119 0.0000 0.0000 0.4109 -0.0078 0.0000 0.0911 -0.0078 0.0000 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0054 0.0052 19. (1.97294) LP ( 2)Cl 7 s( 1.98%)p49.52( 98.00%)d 0.01( 0.02%) 0.0000 0.0000 0.1407 0.0000 0.0001 0.0000 -0.4998 -0.0085 0.0000 0.8544 0.0123 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0129 0.0005 20. (1.91154) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0166 0.0000 -0.0151 -0.0089 0.0000 0.0000 21. (1.98599) BD ( 1) C 1- C 2 ( 48.70%) 0.6978* C 1 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.09%) 0.0000 0.6413 -0.0218 -0.0034 0.0363 -0.0085 -0.7651 -0.0257 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0241 -0.0164 ( 51.30%) 0.7163* C 2 s( 50.12%)p 0.99( 49.83%)d 0.00( 0.05%) 0.0000 0.7079 -0.0036 0.0066 0.0123 0.0023 0.7058 -0.0012 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0192 -0.0107 22. (1.88778) BD ( 2) C 1- C 2 ( 52.51%) 0.7247* 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 0.0000 0.0000 0.9995 -0.0127 0.0000 0.0068 -0.0266 0.0000 0.0000 ( 47.49%) 0.6891* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0000 -0.0003 0.0185 0.0000 0.0000 23. (1.98079) BD ( 1) C 1-Cl 7 ( 45.30%) 0.6731* C 1 s( 24.44%)p 3.08( 75.35%)d 0.01( 0.21%) 0.0000 0.4943 -0.0003 0.0049 0.7427 0.0047 0.4486 0.0260 0.0000 0.0000 0.0338 0.0000 0.0000 0.0169 -0.0260 ( 54.70%) 0.7396*Cl 7 s( 15.96%)p 5.23( 83.46%)d 0.04( 0.58%) 0.0000 0.0000 0.3963 -0.0503 0.0000 0.0000 -0.7572 0.0467 0.0000 -0.5081 0.0297 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0261 -0.0382 24. (1.97490) BD ( 1) C 1- H 8 ( 63.67%) 0.7980* C 1 s( 34.34%)p 1.91( 65.59%)d 0.00( 0.07%) 0.0000 0.5858 0.0148 -0.0002 -0.6671 0.0057 0.4591 -0.0016 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0082 -0.0159 ( 36.33%) 0.6027* H 8 s(100.00%) 1.0000 0.0068 25. (1.97635) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 49.77%)p 1.01( 50.16%)d 0.00( 0.06%) 0.0000 0.7055 -0.0021 -0.0066 -0.0016 -0.0001 -0.7082 0.0048 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0212 -0.0133 ( 50.00%) 0.7071* C 3 s( 49.77%)p 1.01( 50.16%)d 0.00( 0.06%) 0.0000 0.7055 -0.0021 -0.0066 0.0016 0.0001 0.7082 -0.0048 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0212 -0.0133 26. (1.89639) BD ( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0075 -0.0023 -0.0021 -0.9996 0.0049 0.0098 0.0056 0.0000 0.0000 0.0238 0.0000 0.0000 0.0000 -0.0002 ( 50.00%) 0.7071* C 3 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0075 0.0023 0.0021 -0.9996 0.0049 0.0098 0.0056 0.0000 0.0000 -0.0238 0.0000 0.0000 0.0000 0.0002 27. (1.98599) BD ( 1) C 3- C 4 ( 51.30%) 0.7163* C 3 s( 50.12%)p 0.99( 49.83%)d 0.00( 0.05%) 0.0000 0.7079 -0.0036 0.0066 -0.0123 -0.0023 -0.7058 0.0012 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0192 -0.0107 ( 48.70%) 0.6978* C 4 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.09%) 0.0000 0.6413 -0.0218 -0.0034 -0.0363 0.0085 0.7651 0.0257 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0241 -0.0164 28. (1.88778) BD ( 2) C 3- C 4 ( 47.49%) 0.6891* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0000 0.0003 -0.0185 0.0000 0.0000 ( 52.51%) 0.7247* C 4 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 0.0000 0.0000 0.9995 -0.0127 0.0000 -0.0068 0.0266 0.0000 0.0000 29. (1.98079) BD ( 1) C 4-Cl 5 ( 45.30%) 0.6731* C 4 s( 24.44%)p 3.08( 75.35%)d 0.01( 0.21%) 0.0000 0.4943 -0.0003 0.0049 -0.7427 -0.0047 -0.4486 -0.0260 0.0000 0.0000 0.0338 0.0000 0.0000 0.0169 -0.0260 ( 54.70%) 0.7396*Cl 5 s( 15.96%)p 5.23( 83.46%)d 0.04( 0.58%) 0.0000 0.0000 0.3963 -0.0503 0.0000 0.0000 0.7572 -0.0467 0.0000 0.5081 -0.0297 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0261 -0.0382 30. (1.97490) BD ( 1) C 4- H 6 ( 63.67%) 0.7980* C 4 s( 34.34%)p 1.91( 65.59%)d 0.00( 0.07%) 0.0000 0.5858 0.0148 -0.0002 0.6671 -0.0057 -0.4591 0.0016 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0082 -0.0159 ( 36.33%) 0.6027* H 6 s(100.00%) 1.0000 0.0068 ---------------- non-Lewis ---------------------------------------------------- 31. (0.02194) BD*( 1) C 1- C 2 ( 51.30%) 0.7163* C 1 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.09%) 0.0000 -0.6413 0.0218 0.0034 -0.0363 0.0085 0.7651 0.0257 0.0000 0.0000 0.0031 0.0000 0.0000 0.0241 0.0164 ( 48.70%) -0.6978* C 2 s( 50.12%)p 0.99( 49.83%)d 0.00( 0.05%) 0.0000 -0.7079 0.0036 -0.0066 -0.0123 -0.0023 -0.7058 0.0012 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0192 0.0107 32. (0.19339) BD*( 2) C 1- C 2 ( 47.49%) 0.6891* 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 0.0000 0.0000 -0.9995 0.0127 0.0000 -0.0068 0.0266 0.0000 0.0000 ( 52.51%) -0.7247* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0031 0.0000 0.0003 -0.0185 0.0000 0.0000 33. (0.04069) BD*( 1) C 1-Cl 7 ( 54.70%) 0.7396* C 1 s( 24.44%)p 3.08( 75.35%)d 0.01( 0.21%) 0.0000 0.4943 -0.0003 0.0049 0.7427 0.0047 0.4486 0.0260 0.0000 0.0000 0.0338 0.0000 0.0000 0.0169 -0.0260 ( 45.30%) -0.6731*Cl 7 s( 15.96%)p 5.23( 83.46%)d 0.04( 0.58%) 0.0000 0.0000 0.3963 -0.0503 0.0000 0.0000 -0.7572 0.0467 0.0000 -0.5081 0.0297 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0261 -0.0382 34. (0.02482) BD*( 1) C 1- H 8 ( 36.33%) 0.6027* C 1 s( 34.34%)p 1.91( 65.59%)d 0.00( 0.07%) 0.0000 -0.5858 -0.0148 0.0002 0.6671 -0.0057 -0.4591 0.0016 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0082 0.0159 ( 63.67%) -0.7980* H 8 s(100.00%) -1.0000 -0.0068 35. (0.02698) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 49.77%)p 1.01( 50.16%)d 0.00( 0.06%) 0.0000 0.7055 -0.0021 -0.0066 -0.0016 -0.0001 -0.7082 0.0048 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0212 -0.0133 ( 50.00%) -0.7071* C 3 s( 49.77%)p 1.01( 50.16%)d 0.00( 0.06%) 0.0000 0.7055 -0.0021 -0.0066 0.0016 0.0001 0.7082 -0.0048 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0212 -0.0133 36. (0.06684) BD*( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0075 -0.0023 -0.0021 -0.9996 0.0049 0.0098 0.0056 0.0000 0.0000 0.0238 0.0000 0.0000 0.0000 -0.0002 ( 50.00%) -0.7071* C 3 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0075 0.0023 0.0021 -0.9996 0.0049 0.0098 0.0056 0.0000 0.0000 -0.0238 0.0000 0.0000 0.0000 0.0002 37. (0.02194) BD*( 1) C 3- C 4 ( 48.70%) 0.6978* C 3 s( 50.12%)p 0.99( 49.83%)d 0.00( 0.05%) 0.0000 0.7079 -0.0036 0.0066 -0.0123 -0.0023 -0.7058 0.0012 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0192 -0.0107 ( 51.30%) -0.7163* C 4 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.09%) 0.0000 0.6413 -0.0218 -0.0034 -0.0363 0.0085 0.7651 0.0257 0.0000 0.0000 -0.0031 0.0000 0.0000 -0.0241 -0.0164 38. (0.19339) BD*( 2) C 3- C 4 ( 52.51%) 0.7247* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0000 0.0003 -0.0185 0.0000 0.0000 ( 47.49%) -0.6891* C 4 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 0.0000 0.0000 0.9995 -0.0127 0.0000 -0.0068 0.0266 0.0000 0.0000 39. (0.04069) BD*( 1) C 4-Cl 5 ( 54.70%) 0.7396* C 4 s( 24.44%)p 3.08( 75.35%)d 0.01( 0.21%) 0.0000 0.4943 -0.0003 0.0049 -0.7427 -0.0047 -0.4486 -0.0260 0.0000 0.0000 0.0338 0.0000 0.0000 0.0169 -0.0260 ( 45.30%) -0.6731*Cl 5 s( 15.96%)p 5.23( 83.46%)d 0.04( 0.58%) 0.0000 0.0000 0.3963 -0.0503 0.0000 0.0000 0.7572 -0.0467 0.0000 0.5081 -0.0297 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0261 -0.0382 40. (0.02482) BD*( 1) C 4- H 6 ( 36.33%) 0.6027* C 4 s( 34.34%)p 1.91( 65.59%)d 0.00( 0.07%) 0.0000 -0.5858 -0.0148 0.0002 -0.6671 0.0057 0.4591 -0.0016 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0082 0.0159 ( 63.67%) -0.7980* H 6 s(100.00%) -1.0000 -0.0068 41. (0.00431) RY ( 1) C 1 s( 13.07%)p 5.83( 76.25%)d 0.82( 10.67%) 0.0000 0.0057 0.3586 -0.0460 -0.0107 -0.0084 -0.0431 0.8721 0.0000 0.0000 -0.1186 0.0000 0.0000 0.3014 -0.0430 42. (0.00178) RY ( 2) C 1 s( 9.33%)p 8.10( 75.63%)d 1.61( 15.03%) 0.0000 -0.0012 0.3051 0.0164 -0.0101 -0.8619 -0.0002 -0.1155 0.0000 0.0000 0.3745 0.0000 0.0000 0.0906 -0.0434 43. (0.00158) RY ( 3) C 1 s( 0.00%)p 1.00( 40.74%)d 1.45( 59.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.6383 0.0000 -0.4718 -0.6083 0.0000 0.0000 44. (0.00116) RY ( 4) C 1 s( 30.11%)p 0.38( 11.53%)d 1.94( 58.36%) 0.0000 0.0069 0.5482 -0.0215 0.0417 -0.0990 0.0059 -0.3221 0.0000 0.0000 -0.7594 0.0000 0.0000 -0.0112 0.0820 45. (0.00065) RY ( 5) C 1 s( 37.32%)p 0.29( 10.64%)d 1.39( 52.04%) 0.0000 -0.0002 0.6107 0.0160 -0.0050 0.3258 -0.0042 0.0132 0.0000 0.0000 0.3982 0.0000 0.0000 -0.6010 -0.0246 46. (0.00033) RY ( 6) C 1 s( 0.00%)p 1.00( 56.21%)d 0.78( 43.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7496 0.0000 0.5606 0.3516 0.0000 0.0000 47. (0.00001) RY ( 7) C 1 s( 14.09%)p 1.74( 24.58%)d 4.35( 61.33%) 48. (0.00000) RY ( 8) C 1 s( 93.59%)p 0.01( 1.37%)d 0.05( 5.04%) 49. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 3.12%)d31.00( 96.88%) 50. (0.00000) RY (10) C 1 s( 2.52%)p 0.12( 0.31%)d38.54( 97.17%) 51. (0.00533) RY ( 1) C 2 s( 3.74%)p24.35( 91.20%)d 1.35( 5.05%) 0.0000 0.0027 0.1922 -0.0221 -0.0115 -0.9308 0.0014 -0.2135 0.0000 0.0000 -0.2243 0.0000 0.0000 -0.0025 -0.0139 52. (0.00190) RY ( 2) C 2 s( 61.12%)p 0.63( 38.28%)d 0.01( 0.60%) 0.0000 -0.0008 0.7811 0.0329 0.0013 0.0246 0.0033 0.6182 0.0000 0.0000 -0.0227 0.0000 0.0000 -0.0721 -0.0161 53. (0.00163) RY ( 3) C 2 s( 0.00%)p 1.00( 53.17%)d 0.88( 46.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.7291 0.0000 0.0278 -0.6838 0.0000 0.0000 54. (0.00032) RY ( 4) C 2 s( 0.00%)p 1.00( 45.67%)d 1.19( 54.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.6756 0.0000 0.1304 0.7254 0.0000 0.0000 55. (0.00020) RY ( 5) C 2 s( 27.99%)p 2.06( 57.71%)d 0.51( 14.29%) 0.0000 0.0015 0.5102 -0.1401 -0.0113 0.3478 -0.0013 -0.6753 0.0000 0.0000 -0.3522 0.0000 0.0000 -0.1145 0.0763 56. (0.00015) RY ( 6) C 2 s( 83.53%)p 0.06( 5.06%)d 0.14( 11.41%) 0.0000 0.0066 0.1665 0.8986 0.0020 0.0093 -0.0096 -0.2244 0.0000 0.0000 0.2309 0.0000 0.0000 0.2357 -0.0726 57. (0.00001) RY ( 7) C 2 s( 3.30%)p 1.63( 5.38%)d27.66( 91.32%) 58. (0.00001) RY ( 8) C 2 s( 19.97%)p 0.10( 2.06%)d 3.90( 77.96%) 59. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 1.20%)d82.60( 98.80%) 60. (0.00000) RY (10) C 2 s( 0.44%)p 0.85( 0.37%)d99.99( 99.19%) 61. (0.00533) RY ( 1) C 3 s( 3.74%)p24.35( 91.20%)d 1.35( 5.05%) 0.0000 0.0027 0.1922 -0.0221 0.0115 0.9308 -0.0014 0.2135 0.0000 0.0000 -0.2243 0.0000 0.0000 -0.0025 -0.0139 62. (0.00190) RY ( 2) C 3 s( 61.12%)p 0.63( 38.28%)d 0.01( 0.60%) 0.0000 -0.0008 0.7811 0.0329 -0.0013 -0.0246 -0.0033 -0.6182 0.0000 0.0000 -0.0227 0.0000 0.0000 -0.0721 -0.0161 63. (0.00163) RY ( 3) C 3 s( 0.00%)p 1.00( 53.17%)d 0.88( 46.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.7291 0.0000 -0.0278 0.6838 0.0000 0.0000 64. (0.00032) RY ( 4) C 3 s( 0.00%)p 1.00( 45.67%)d 1.19( 54.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 -0.6756 0.0000 0.1304 0.7254 0.0000 0.0000 65. (0.00020) RY ( 5) C 3 s( 27.99%)p 2.06( 57.71%)d 0.51( 14.29%) 0.0000 0.0015 0.5102 -0.1401 0.0113 -0.3478 0.0013 0.6753 0.0000 0.0000 -0.3522 0.0000 0.0000 -0.1145 0.0763 66. (0.00015) RY ( 6) C 3 s( 83.53%)p 0.06( 5.06%)d 0.14( 11.41%) 0.0000 0.0066 0.1665 0.8986 -0.0020 -0.0093 0.0096 0.2244 0.0000 0.0000 0.2309 0.0000 0.0000 0.2357 -0.0726 67. (0.00001) RY ( 7) C 3 s( 3.30%)p 1.63( 5.38%)d27.66( 91.32%) 68. (0.00001) RY ( 8) C 3 s( 19.97%)p 0.10( 2.06%)d 3.90( 77.96%) 69. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 1.20%)d82.60( 98.80%) 70. (0.00000) RY (10) C 3 s( 0.44%)p 0.85( 0.37%)d99.99( 99.19%) 71. (0.00431) RY ( 1) C 4 s( 13.07%)p 5.83( 76.25%)d 0.82( 10.67%) 0.0000 0.0057 0.3586 -0.0460 0.0107 0.0084 0.0431 -0.8721 0.0000 0.0000 -0.1186 0.0000 0.0000 0.3014 -0.0430 72. (0.00178) RY ( 2) C 4 s( 9.33%)p 8.10( 75.63%)d 1.61( 15.03%) 0.0000 -0.0012 0.3051 0.0164 0.0101 0.8619 0.0002 0.1155 0.0000 0.0000 0.3745 0.0000 0.0000 0.0906 -0.0434 73. (0.00158) RY ( 3) C 4 s( 0.00%)p 1.00( 40.74%)d 1.45( 59.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.6383 0.0000 0.4718 0.6083 0.0000 0.0000 74. (0.00116) RY ( 4) C 4 s( 30.11%)p 0.38( 11.53%)d 1.94( 58.36%) 0.0000 0.0069 0.5482 -0.0215 -0.0417 0.0990 -0.0059 0.3221 0.0000 0.0000 -0.7594 0.0000 0.0000 -0.0112 0.0820 75. (0.00065) RY ( 5) C 4 s( 37.32%)p 0.29( 10.64%)d 1.39( 52.04%) 0.0000 -0.0002 0.6107 0.0160 0.0050 -0.3258 0.0042 -0.0132 0.0000 0.0000 0.3982 0.0000 0.0000 -0.6010 -0.0246 76. (0.00033) RY ( 6) C 4 s( 0.00%)p 1.00( 56.21%)d 0.78( 43.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 0.7496 0.0000 -0.5606 -0.3516 0.0000 0.0000 77. (0.00001) RY ( 7) C 4 s( 14.09%)p 1.74( 24.58%)d 4.35( 61.33%) 78. (0.00000) RY ( 8) C 4 s( 93.59%)p 0.01( 1.37%)d 0.05( 5.04%) 79. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 3.12%)d31.00( 96.88%) 80. (0.00000) RY (10) C 4 s( 2.52%)p 0.12( 0.31%)d38.54( 97.17%) 81. (0.00343) RY ( 1)Cl 5 s( 0.00%)p 1.00( 37.25%)d 1.68( 62.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.6103 0.0000 0.6405 0.4661 0.0000 0.0000 82. (0.00191) RY ( 2)Cl 5 s( 0.04%)p99.99( 59.57%)d99.99( 40.40%) 0.0000 0.0000 0.0036 0.0170 0.0074 0.0000 0.0105 0.5170 0.0000 0.0094 -0.5729 0.0000 0.0000 0.0000 0.1984 0.0000 0.0000 -0.6001 0.0673 83. (0.00072) RY ( 3)Cl 5 s( 10.27%)p 5.40( 55.49%)d 3.34( 34.24%) 0.0000 0.0000 0.0230 0.3186 -0.0248 0.0000 0.0789 0.6204 0.0000 0.0551 0.4009 0.0000 0.0000 0.0000 -0.4433 0.0000 0.0000 0.0586 0.3774 84. (0.00002) RY ( 4)Cl 5 s( 1.67%)p15.48( 25.86%)d43.39( 72.47%) 85. (0.00001) RY ( 5)Cl 5 s( 16.66%)p 0.69( 11.45%)d 4.32( 71.90%) 86. (0.00000) RY ( 6)Cl 5 s( 53.10%)p 0.20( 10.51%)d 0.69( 36.39%) 87. (0.00000) RY ( 7)Cl 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 88. (0.00000) RY ( 8)Cl 5 s( 89.29%)p 0.04( 3.93%)d 0.08( 6.77%) 89. (0.00000) RY ( 9)Cl 5 s( 0.00%)p 1.00( 62.64%)d 0.60( 37.36%) 90. (0.00000) RY (10)Cl 5 s( 28.78%)p 1.18( 34.01%)d 1.29( 37.21%) 91. (0.00172) RY ( 1) H 6 s(100.00%) -0.0068 1.0000 92. (0.00343) RY ( 1)Cl 7 s( 0.00%)p 1.00( 37.25%)d 1.68( 62.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.6103 0.0000 0.6405 0.4661 0.0000 0.0000 93. (0.00191) RY ( 2)Cl 7 s( 0.04%)p99.99( 59.57%)d99.99( 40.40%) 0.0000 0.0000 0.0036 0.0170 0.0074 0.0000 -0.0105 -0.5170 0.0000 -0.0094 0.5729 0.0000 0.0000 0.0000 0.1984 0.0000 0.0000 -0.6001 0.0673 94. (0.00072) RY ( 3)Cl 7 s( 10.27%)p 5.40( 55.49%)d 3.34( 34.24%) 0.0000 0.0000 0.0230 0.3186 -0.0248 0.0000 -0.0789 -0.6204 0.0000 -0.0551 -0.4009 0.0000 0.0000 0.0000 -0.4433 0.0000 0.0000 0.0586 0.3774 95. (0.00002) RY ( 4)Cl 7 s( 1.67%)p15.48( 25.86%)d43.39( 72.47%) 96. (0.00001) RY ( 5)Cl 7 s( 16.66%)p 0.69( 11.45%)d 4.32( 71.90%) 97. (0.00000) RY ( 6)Cl 7 s( 53.10%)p 0.20( 10.51%)d 0.69( 36.39%) 98. (0.00000) RY ( 7)Cl 7 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 99. (0.00000) RY ( 8)Cl 7 s( 89.29%)p 0.04( 3.93%)d 0.08( 6.77%) 100. (0.00000) RY ( 9)Cl 7 s( 0.00%)p 1.00( 62.64%)d 0.60( 37.36%) 101. (0.00000) RY (10)Cl 7 s( 28.78%)p 1.18( 34.01%)d 1.29( 37.21%) 102. (0.00172) RY ( 1) H 8 s(100.00%) -0.0068 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 =============================================================================== 16. LP ( 2)Cl 5 -- -- 90.0 302.6 -- -- -- -- 17. LP ( 3)Cl 5 -- -- 2.3 29.9 -- -- -- -- 19. LP ( 2)Cl 7 -- -- 90.0 122.6 -- -- -- -- 20. LP ( 3)Cl 7 -- -- 2.3 209.9 -- -- -- -- 21. BD ( 1) C 1- C 2 90.0 270.2 90.0 272.9 2.6 90.0 89.2 1.1 22. BD ( 2) C 1- C 2 90.0 270.2 0.9 284.0 89.1 0.8 90.7 89.2 23. BD ( 1) C 1-Cl 7 90.0 33.3 90.0 31.1 2.2 -- -- -- 26. BD ( 2) C 2- C 3 90.0 269.8 90.0 358.3 88.5 90.0 178.3 88.5 27. BD ( 1) C 3- C 4 90.0 270.2 90.0 269.2 1.1 90.0 92.9 2.6 28. BD ( 2) C 3- C 4 90.0 270.2 0.8 270.7 89.2 0.9 104.0 89.1 29. BD ( 1) C 4-Cl 5 90.0 213.3 90.0 211.1 2.2 -- -- -- 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 15. LP ( 1)Cl 5 40. BD*( 1) C 4- H 6 0.68 1.15 0.025 15. LP ( 1)Cl 5 72. RY ( 2) C 4 0.93 1.86 0.037 16. LP ( 2)Cl 5 36. BD*( 2) C 2- C 3 0.52 0.43 0.013 16. LP ( 2)Cl 5 37. BD*( 1) C 3- C 4 5.03 1.03 0.064 16. LP ( 2)Cl 5 40. BD*( 1) C 4- H 6 3.47 0.79 0.047 16. LP ( 2)Cl 5 71. RY ( 1) C 4 0.88 1.10 0.028 17. LP ( 3)Cl 5 38. BD*( 2) C 3- C 4 13.92 0.36 0.063 17. LP ( 3)Cl 5 73. RY ( 3) C 4 0.55 1.61 0.027 17. LP ( 3)Cl 5 76. RY ( 6) C 4 0.67 1.40 0.027 18. LP ( 1)Cl 7 34. BD*( 1) C 1- H 8 0.68 1.15 0.025 18. LP ( 1)Cl 7 42. RY ( 2) C 1 0.93 1.86 0.037 19. LP ( 2)Cl 7 31. BD*( 1) C 1- C 2 5.03 1.03 0.064 19. LP ( 2)Cl 7 34. BD*( 1) C 1- H 8 3.47 0.79 0.047 19. LP ( 2)Cl 7 36. BD*( 2) C 2- C 3 0.52 0.43 0.013 19. LP ( 2)Cl 7 41. RY ( 1) C 1 0.88 1.10 0.028 20. LP ( 3)Cl 7 32. BD*( 2) C 1- C 2 13.92 0.36 0.063 20. LP ( 3)Cl 7 43. RY ( 3) C 1 0.55 1.61 0.027 20. LP ( 3)Cl 7 46. RY ( 6) C 1 0.67 1.40 0.027 21. BD ( 1) C 1- C 2 34. BD*( 1) C 1- H 8 1.22 1.15 0.034 21. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 3 9.93 1.51 0.109 21. BD ( 1) C 1- C 2 37. BD*( 1) C 3- C 4 2.30 1.39 0.050 21. BD ( 1) C 1- C 2 62. RY ( 2) C 3 2.14 2.88 0.070 22. BD ( 2) C 1- C 2 32. BD*( 2) C 1- C 2 1.81 0.34 0.022 22. BD ( 2) C 1- C 2 38. BD*( 2) C 3- C 4 26.32 0.34 0.085 22. BD ( 2) C 1- C 2 63. RY ( 3) C 3 2.03 1.65 0.052 22. BD ( 2) C 1- C 2 92. RY ( 1)Cl 7 2.07 0.99 0.040 23. BD ( 1) C 1-Cl 7 35. BD*( 1) C 2- C 3 1.79 1.44 0.045 23. BD ( 1) C 1-Cl 7 36. BD*( 2) C 2- C 3 4.47 0.72 0.051 23. BD ( 1) C 1-Cl 7 51. RY ( 1) C 2 2.49 1.44 0.054 24. BD ( 1) C 1- H 8 31. BD*( 1) C 1- C 2 1.73 1.23 0.041 24. BD ( 1) C 1- H 8 35. BD*( 1) C 2- C 3 3.52 1.35 0.062 24. BD ( 1) C 1- H 8 36. BD*( 2) C 2- C 3 5.97 0.64 0.055 24. BD ( 1) C 1- H 8 51. RY ( 1) C 2 2.47 1.36 0.052 24. BD ( 1) C 1- H 8 93. RY ( 2)Cl 7 0.71 1.14 0.025 25. BD ( 1) C 2- C 3 31. BD*( 1) C 1- C 2 8.04 1.40 0.095 25. BD ( 1) C 2- C 3 37. BD*( 1) C 3- C 4 8.04 1.40 0.095 25. BD ( 1) C 2- C 3 45. RY ( 5) C 1 0.52 2.39 0.031 25. BD ( 1) C 2- C 3 75. RY ( 5) C 4 0.52 2.39 0.031 26. BD ( 2) C 2- C 3 33. BD*( 1) C 1-Cl 7 10.25 0.43 0.060 26. BD ( 2) C 2- C 3 34. BD*( 1) C 1- H 8 4.93 0.76 0.054 26. BD ( 2) C 2- C 3 39. BD*( 1) C 4-Cl 5 10.25 0.43 0.060 26. BD ( 2) C 2- C 3 40. BD*( 1) C 4- H 6 4.93 0.76 0.054 26. BD ( 2) C 2- C 3 42. RY ( 2) C 1 0.89 1.46 0.032 26. BD ( 2) C 2- C 3 72. RY ( 2) C 4 0.89 1.46 0.032 27. BD ( 1) C 3- C 4 31. BD*( 1) C 1- C 2 2.30 1.39 0.050 27. BD ( 1) C 3- C 4 35. BD*( 1) C 2- C 3 9.93 1.51 0.109 27. BD ( 1) C 3- C 4 40. BD*( 1) C 4- H 6 1.22 1.15 0.034 27. BD ( 1) C 3- C 4 52. RY ( 2) C 2 2.14 2.88 0.070 28. BD ( 2) C 3- C 4 32. BD*( 2) C 1- C 2 26.32 0.34 0.085 28. BD ( 2) C 3- C 4 38. BD*( 2) C 3- C 4 1.81 0.34 0.022 28. BD ( 2) C 3- C 4 53. RY ( 3) C 2 2.03 1.65 0.052 28. BD ( 2) C 3- C 4 81. RY ( 1)Cl 5 2.07 0.99 0.040 29. BD ( 1) C 4-Cl 5 35. BD*( 1) C 2- C 3 1.79 1.44 0.045 29. BD ( 1) C 4-Cl 5 36. BD*( 2) C 2- C 3 4.47 0.72 0.051 29. BD ( 1) C 4-Cl 5 61. RY ( 1) C 3 2.49 1.44 0.054 30. BD ( 1) C 4- H 6 35. BD*( 1) C 2- C 3 3.52 1.35 0.062 30. BD ( 1) C 4- H 6 36. BD*( 2) C 2- C 3 5.97 0.64 0.055 30. BD ( 1) C 4- H 6 37. BD*( 1) C 3- C 4 1.73 1.23 0.041 30. BD ( 1) C 4- H 6 61. RY ( 1) C 3 2.47 1.36 0.052 30. BD ( 1) C 4- H 6 82. RY ( 2)Cl 5 0.71 1.14 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H2Cl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.27664 2. CR ( 1) C 2 2.00000 -10.23542 3. CR ( 1) C 3 2.00000 -10.23542 4. CR ( 1) C 4 2.00000 -10.27664 5. CR ( 1)Cl 5 2.00000 -101.54423 6. CR ( 2)Cl 5 2.00000 -9.50358 7. CR ( 3)Cl 5 1.99999 -7.24301 8. CR ( 4)Cl 5 1.99999 -7.23905 9. CR ( 5)Cl 5 2.00000 -7.23650 10. CR ( 1)Cl 7 2.00000 -101.54423 11. CR ( 2)Cl 7 2.00000 -9.50358 12. CR ( 3)Cl 7 1.99999 -7.24301 13. CR ( 4)Cl 7 1.99999 -7.23905 14. CR ( 5)Cl 7 2.00000 -7.23650 15. LP ( 1)Cl 5 1.99479 -0.69673 72(v),40(v) 16. LP ( 2)Cl 5 1.97294 -0.33551 37(v),40(v),71(v),36(r) 17. LP ( 3)Cl 5 1.91154 -0.32576 38(v),76(v),73(v) 18. LP ( 1)Cl 7 1.99479 -0.69673 42(v),34(v) 19. LP ( 2)Cl 7 1.97294 -0.33551 31(v),34(v),41(v),36(r) 20. LP ( 3)Cl 7 1.91154 -0.32576 32(v),46(v),43(v) 21. BD ( 1) C 1- C 2 1.98599 -0.69503 35(g),37(v),62(v),34(g) 22. BD ( 2) C 1- C 2 1.88778 -0.30810 38(v),92(v),63(v),32(g) 23. BD ( 1) C 1-Cl 7 1.98079 -0.62718 36(v),51(v),35(v) 24. BD ( 1) C 1- H 8 1.97490 -0.54187 36(v),35(v),51(v),31(g) 93(v) 25. BD ( 1) C 2- C 3 1.97635 -0.70485 31(g),37(g),45(v),75(v) 26. BD ( 2) C 2- C 3 1.89639 -0.29847 33(v),39(v),34(v),40(v) 42(v),72(v) 27. BD ( 1) C 3- C 4 1.98599 -0.69503 35(g),31(v),52(v),40(g) 28. BD ( 2) C 3- C 4 1.88778 -0.30810 32(v),81(v),53(v),38(g) 29. BD ( 1) C 4-Cl 5 1.98079 -0.62718 36(v),61(v),35(v) 30. BD ( 1) C 4- H 6 1.97490 -0.54187 36(v),35(v),61(v),37(g) 82(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.02194 0.69055 32. BD*( 2) C 1- C 2 0.19339 0.03514 33. BD*( 1) C 1-Cl 7 0.04069 0.13558 34. BD*( 1) C 1- H 8 0.02482 0.45820 35. BD*( 1) C 2- C 3 0.02698 0.81103 36. BD*( 2) C 2- C 3 0.06684 0.09335 37. BD*( 1) C 3- C 4 0.02194 0.69055 38. BD*( 2) C 3- C 4 0.19339 0.03514 39. BD*( 1) C 4-Cl 5 0.04069 0.13558 40. BD*( 1) C 4- H 6 0.02482 0.45820 41. RY ( 1) C 1 0.00431 0.76731 42. RY ( 2) C 1 0.00178 1.16186 43. RY ( 3) C 1 0.00158 1.28790 44. RY ( 4) C 1 0.00116 1.57294 45. RY ( 5) C 1 0.00065 1.68550 46. RY ( 6) C 1 0.00033 1.07361 47. RY ( 7) C 1 0.00001 1.82543 48. RY ( 8) C 1 0.00000 3.72815 49. RY ( 9) C 1 0.00000 1.75132 50. RY (10) C 1 0.00000 2.10174 51. RY ( 1) C 2 0.00533 0.81454 52. RY ( 2) C 2 0.00190 2.18837 53. RY ( 3) C 2 0.00163 1.34105 54. RY ( 4) C 2 0.00032 1.45537 55. RY ( 5) C 2 0.00020 1.26019 56. RY ( 6) C 2 0.00015 2.68292 57. RY ( 7) C 2 0.00001 2.21992 58. RY ( 8) C 2 0.00001 2.54883 59. RY ( 9) C 2 0.00000 1.68954 60. RY (10) C 2 0.00000 2.23392 61. RY ( 1) C 3 0.00533 0.81454 62. RY ( 2) C 3 0.00190 2.18837 63. RY ( 3) C 3 0.00163 1.34105 64. RY ( 4) C 3 0.00032 1.45537 65. RY ( 5) C 3 0.00020 1.26019 66. RY ( 6) C 3 0.00015 2.68292 67. RY ( 7) C 3 0.00001 2.21992 68. RY ( 8) C 3 0.00001 2.54883 69. RY ( 9) C 3 0.00000 1.68954 70. RY (10) C 3 0.00000 2.23392 71. RY ( 1) C 4 0.00431 0.76731 72. RY ( 2) C 4 0.00178 1.16186 73. RY ( 3) C 4 0.00158 1.28790 74. RY ( 4) C 4 0.00116 1.57294 75. RY ( 5) C 4 0.00065 1.68550 76. RY ( 6) C 4 0.00033 1.07361 77. RY ( 7) C 4 0.00001 1.82543 78. RY ( 8) C 4 0.00000 3.72815 79. RY ( 9) C 4 0.00000 1.75132 80. RY (10) C 4 0.00000 2.10174 81. RY ( 1)Cl 5 0.00343 0.68450 82. RY ( 2)Cl 5 0.00191 0.59491 83. RY ( 3)Cl 5 0.00072 0.55276 84. RY ( 4)Cl 5 0.00002 1.02240 85. RY ( 5)Cl 5 0.00001 0.79366 86. RY ( 6)Cl 5 0.00000 0.90869 87. RY ( 7)Cl 5 0.00000 0.85760 88. RY ( 8)Cl 5 0.00000 3.66039 89. RY ( 9)Cl 5 0.00000 0.68419 90. RY (10)Cl 5 0.00000 1.16334 91. RY ( 1) H 6 0.00172 0.55905 92. RY ( 1)Cl 7 0.00343 0.68450 93. RY ( 2)Cl 7 0.00191 0.59491 94. RY ( 3)Cl 7 0.00072 0.55276 95. RY ( 4)Cl 7 0.00002 1.02240 96. RY ( 5)Cl 7 0.00001 0.79366 97. RY ( 6)Cl 7 0.00000 0.90869 98. RY ( 7)Cl 7 0.00000 0.85760 99. RY ( 8)Cl 7 0.00000 3.66039 100. RY ( 9)Cl 7 0.00000 0.68419 101. RY (10)Cl 7 0.00000 1.16334 102. RY ( 1) H 8 0.00172 0.55905 ------------------------------- Total Lewis 59.29013 ( 98.8169%) Valence non-Lewis 0.65549 ( 1.0925%) Rydberg non-Lewis 0.05438 ( 0.0906%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 3 7 3 END BOND D 1 2 S 1 7 S 1 8 D 2 3 D 3 4 S 4 5 S 4 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2h symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.08348242 1 1 0 22 0 2.000 1.512 2 17/55 0.07444846 17 70 0 0 0 0.215 0.119 QPNRT(17/55): D(0)=0.08348242; D(w)=0.07444846; dbmax=0.215; dbrms=0.119 Timing(sec): search=0.67; Gram matrix=0.05; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 1 1 2. C 2 0 2 0 0 0 0 0 3. C 0 2 0 2 0 0 0 0 4. C 0 0 2 0 1 1 0 0 5. Cl 0 0 0 1 3 0 0 0 6. H 0 0 0 1 0 0 0 0 7. Cl 1 0 0 0 0 0 3 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 39.92 2 11.74 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 3 11.74 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 4 4.30 C 1- C 2, ( C 1-Cl 7), ( C 2- C 3), Cl 7 5 4.30 ( C 2- C 3), C 3- C 4, ( C 4-Cl 5), Cl 5 6 3.66 ( C 1- C 2), C 1-Cl 7, C 2, (Cl 7) 7 3.66 ( C 3- C 4), C 4-Cl 5, C 3, (Cl 5) 8 2.93 ( C 2- C 3), C 3- C 4, ( C 4-Cl 5), C 2 9 2.93 C 1- C 2, ( C 1-Cl 7), ( C 2- C 3), C 3 10 2.68 ( C 1- C 2), ( C 2- C 3), C 1, C 2 11 2.68 ( C 2- C 3), ( C 3- C 4), C 3, C 4 12 1.81 ( C 2- C 3), ( C 3- C 4), C 2, C 3 13 1.81 ( C 1- C 2), ( C 2- C 3), C 2, C 3 14 1.56 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 2 15 1.56 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 16 1.36 ( C 2- C 3), C 3- C 4, ( C 4- H 6), H 6 17 1.36 C 1- C 2, ( C 1- H 8), ( C 2- C 3), H 8 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1442 1.7851 0.0000 0.0000 0.0000 0.0000 0.9643 0.9709 c --- 1.6958 0.0000 0.0000 0.0000 0.0000 0.8468 0.7052 i --- 0.0894 0.0000 0.0000 0.0000 0.0000 0.1175 0.2657 2. C t 1.7851 0.1445 1.9420 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.6958 --- 1.9420 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0894 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.9420 0.1445 1.7851 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.9420 --- 1.6958 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0894 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.7851 0.1442 0.9643 0.9709 0.0000 0.0000 c 0.0000 0.0000 1.6958 --- 0.8468 0.7052 0.0000 0.0000 i 0.0000 0.0000 0.0894 --- 0.1175 0.2657 0.0000 0.0000 5. Cl t 0.0000 0.0000 0.0000 0.9643 3.0065 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8468 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1175 --- 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9709 0.0000 0.0136 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7052 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2657 0.0000 --- 0.0000 0.0000 7. Cl t 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 3.0065 0.0000 c 0.8468 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1175 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 c 0.7052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.7203 3.2477 0.4725 7.7290 2. C 3.7271 3.6377 0.0894 7.7432 3. C 3.7271 3.6377 0.0894 7.7432 4. C 3.7203 3.2477 0.4725 7.7290 5. Cl 0.9643 0.8468 0.1175 7.9415 6. H 0.9709 0.7052 0.2657 1.9688 7. Cl 0.9643 0.8468 0.1175 7.9415 8. H 0.9709 0.7052 0.2657 1.9688 $NRTSTR STR ! Wgt=39.92%; rhoNL=0.70987; D(0)=0.08348 LONE 5 3 7 3 END BOND D 1 2 S 1 7 S 1 8 D 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=11.74%; rhoNL=1.93006; D(0)=0.13759 LONE 4 1 5 3 7 3 END BOND S 1 2 S 1 7 S 1 8 T 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=11.74%; rhoNL=1.93006; D(0)=0.13759 LONE 1 1 5 3 7 3 END BOND S 1 2 S 1 7 S 1 8 T 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=4.30%; rhoNL=2.29987; D(0)=0.15019 LONE 5 3 7 4 END BOND T 1 2 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=4.30%; rhoNL=2.29987; D(0)=0.15019 LONE 5 4 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 6 END END STR ! Wgt=3.66%; rhoNL=1.51414; D(0)=0.12188 LONE 2 1 5 3 7 2 END BOND S 1 2 D 1 7 S 1 8 D 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=3.66%; rhoNL=1.51414; D(0)=0.12188 LONE 3 1 5 2 7 3 END BOND D 1 2 S 1 7 S 1 8 D 2 3 S 3 4 D 4 5 S 4 6 END END STR ! Wgt=2.93%; rhoNL=2.42007; D(0)=0.15406 LONE 2 1 5 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 6 END END STR ! Wgt=2.93%; rhoNL=2.42007; D(0)=0.15406 LONE 3 1 5 3 7 3 END BOND T 1 2 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=2.68%; rhoNL=2.53180; D(0)=0.15758 LONE 1 1 2 1 5 3 7 3 END BOND S 1 2 S 1 7 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=2.68%; rhoNL=2.53180; D(0)=0.15758 LONE 3 1 4 1 5 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.81%; rhoNL=2.54024; D(0)=0.15784 LONE 2 1 3 1 5 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.81%; rhoNL=2.54024; D(0)=0.15784 LONE 2 1 3 1 5 3 7 3 END BOND S 1 2 S 1 7 S 1 8 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.56%; rhoNL=2.24813; D(0)=0.14849 LONE 2 1 5 3 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 5 END END STR ! Wgt=1.56%; rhoNL=2.24813; D(0)=0.14849 LONE 3 1 5 3 7 3 END BOND T 1 2 S 1 7 S 2 3 D 3 4 S 4 5 S 4 6 END END STR ! Wgt=1.36%; rhoNL=2.49659; D(0)=0.15648 LONE 5 3 6 1 7 3 END BOND D 1 2 S 1 7 S 1 8 S 2 3 T 3 4 S 4 5 END END STR ! Wgt=1.36%; rhoNL=2.49659; D(0)=0.15648 LONE 5 3 7 3 8 1 END BOND T 1 2 S 1 7 S 2 3 D 3 4 S 4 5 S 4 6 END END $END NBO analysis completed in 1.14 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51456731 words (392.58 MB) Maximum scratch memory used by G16NBO was 24525 words (0.19 MB) Opening RunExU unformatted file "/scratch/webmo-13362/529832/Gau-8419.EUF" Read unf file /scratch/webmo-13362/529832/Gau-8419.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H2Cl2 trans dichlorocummulene NAtoms= 8 NBasis= 102 NBsUse= 102 ICharg= 0 Multip= 1 NE= 60 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 NRI=1 N= 8 Recovered energy= -1073.91908113 dipole= -0.000000000000 -0.000000000000 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H2Cl2\BESSELMAN\08-Oct-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H2Cl2 trans dichlorocummulene\\0,1\C,0,0.,0.,0.\C,0,-0.00539,1.3146 57,0.\C,0,0.,2.582523,0.\C,0,-0.00539,3.89718,0.\Cl,0,1.456308,4.85870 6,0.\H,0,-0.910457,4.4941,0.\Cl,0,-1.461698,-0.961526,0.\H,0,0.905067, -0.59692,0.\\Version=ES64L-G16RevC.01\State=1-AG\HF=-1073.9190811\RMSD =3.667e-09\Dipole=0.,0.,0.\Quadrupole=0.4243283,0.5735709,-0.9978993,- 4.1475023,0.,0.\PG=C02H [SGH(C4H2Cl2)]\\@ The archive entry for this job was punched. ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:36:47 2020.