Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/529830/Gau-5364.inp" -scrdir="/scratch/webmo-13362/529830/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5365. 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 ****************************************** ------------------------------------------------------------------ #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; ------------------------------ C3H2Cl2 (S)-1,3-dichloroallene ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0.63709 0.60104 0.64046 Cl -1.04018 0.97346 -1.02994 C 0. -1.30303 -0.00955 C 0. -2.60605 0. Cl 1.04018 -3.57951 -1.02994 H -0.63709 -3.20709 0.64046 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.637089 0.601041 0.640462 3 17 0 -1.040179 0.973457 -1.029940 4 6 0 0.000000 -1.303026 -0.009549 5 6 0 0.000000 -2.606052 0.000000 6 17 0 1.040179 -3.579509 -1.029940 7 1 0 -0.637089 -3.207093 0.640462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085046 0.000000 3 Cl 1.757944 2.396281 0.000000 4 C 1.303061 2.110419 2.702877 0.000000 5 C 2.606052 3.331894 3.867251 1.303061 0.000000 6 Cl 3.867251 4.519925 5.005736 2.702877 1.757944 7 H 3.331894 4.015646 4.519925 2.110419 1.085046 6 7 6 Cl 0.000000 7 H 2.396281 0.000000 Stoichiometry C3H2Cl2 Framework group C2[C2(C),X(C2H2Cl2)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 1.303026 0.625821 2 1 0 0.637089 1.904067 1.266283 3 17 0 -1.040179 2.276483 -0.404119 4 6 0 -0.000000 -0.000000 0.616272 5 6 0 -0.000000 -1.303026 0.625821 6 17 0 1.040179 -2.276483 -0.404119 7 1 0 -0.637089 -1.904067 1.266283 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1186303 1.0377629 0.9997891 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 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 **** 3 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 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted cartesian basis functions of B symmetry. There are 45 symmetry adapted basis functions of A symmetry. There are 42 symmetry adapted basis functions of B symmetry. 87 basis functions, 196 primitive gaussians, 87 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 218.7511174314 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+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= 87 RedAO= T EigKep= 1.15D-03 NBF= 45 42 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 45 42 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=11003970. 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) = -1035.84273914 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56264-101.56264 -10.27631 -10.27630 -10.23053 Alpha occ. eigenvalues -- -9.47899 -9.47898 -7.24319 -7.24319 -7.23323 Alpha occ. eigenvalues -- -7.23323 -7.23261 -7.23261 -0.89172 -0.87582 Alpha occ. eigenvalues -- -0.78103 -0.69945 -0.55732 -0.51243 -0.46672 Alpha occ. eigenvalues -- -0.46261 -0.37421 -0.37404 -0.32652 -0.32294 Alpha occ. eigenvalues -- -0.27602 -0.27571 Alpha virt. eigenvalues -- -0.04149 -0.04040 0.04732 0.05863 0.16086 Alpha virt. eigenvalues -- 0.16101 0.26520 0.31805 0.35815 0.37660 Alpha virt. eigenvalues -- 0.39672 0.42691 0.43010 0.43812 0.44027 Alpha virt. eigenvalues -- 0.45579 0.46685 0.53540 0.53728 0.61558 Alpha virt. eigenvalues -- 0.61983 0.73673 0.73819 0.79772 0.81418 Alpha virt. eigenvalues -- 0.82938 0.84987 0.85035 0.85331 0.86203 Alpha virt. eigenvalues -- 0.87483 0.91219 0.91567 0.99698 1.04815 Alpha virt. eigenvalues -- 1.04926 1.06733 1.10072 1.22282 1.24163 Alpha virt. eigenvalues -- 1.49824 1.56674 1.57861 1.64805 1.70441 Alpha virt. eigenvalues -- 1.92983 2.02479 2.05540 2.05661 2.10969 Alpha virt. eigenvalues -- 2.20050 2.42778 2.78989 2.79142 3.18960 Alpha virt. eigenvalues -- 4.00836 4.08134 4.28009 4.32559 4.54606 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.56264-101.56264 -10.27631 -10.27630 -10.23053 1 1 C 1S 0.00000 -0.00000 0.70194 0.70202 -0.01228 2 2S 0.00007 0.00006 0.03478 0.03464 -0.00129 3 2PX -0.00003 -0.00003 -0.00035 -0.00034 -0.00001 4 2PY 0.00003 0.00001 0.00008 -0.00002 0.00112 5 2PZ -0.00003 -0.00003 -0.00034 -0.00033 0.00000 6 3S -0.00013 0.00008 -0.01037 -0.01039 0.00358 7 3PX -0.00003 -0.00002 0.00072 0.00083 0.00023 8 3PY 0.00003 -0.00008 0.00102 0.00070 -0.00199 9 3PZ -0.00001 -0.00004 0.00088 0.00067 0.00023 10 4XX -0.00002 -0.00002 -0.00668 -0.00672 -0.00007 11 4YY -0.00001 0.00001 -0.00642 -0.00631 -0.00076 12 4ZZ -0.00002 -0.00002 -0.00669 -0.00672 -0.00007 13 4XY 0.00002 0.00002 0.00008 0.00005 0.00002 14 4XZ -0.00001 -0.00001 0.00002 0.00004 -0.00003 15 4YZ 0.00002 0.00002 0.00005 0.00009 0.00000 16 2 H 1S -0.00001 -0.00001 -0.00018 -0.00021 -0.00008 17 2S -0.00001 0.00000 0.00106 0.00112 0.00009 18 3 Cl 1S 0.70428 0.70428 -0.00001 -0.00001 -0.00000 19 2S 0.01073 0.01072 -0.00001 -0.00001 -0.00005 20 2PX 0.00002 0.00002 0.00001 0.00002 -0.00000 21 2PY -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 22 2PZ 0.00002 0.00002 0.00001 0.00002 -0.00000 23 3S -0.01487 -0.01487 0.00006 0.00008 -0.00016 24 3PX -0.00001 -0.00001 0.00000 -0.00001 -0.00001 25 3PY 0.00002 0.00002 -0.00005 -0.00003 0.00016 26 3PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 27 4S 0.00111 0.00112 0.00202 0.00201 0.00073 28 4PX 0.00001 0.00001 0.00069 0.00068 0.00024 29 4PY -0.00001 -0.00001 -0.00081 -0.00076 -0.00040 30 4PZ 0.00001 0.00001 0.00066 0.00070 0.00023 31 5XX 0.00535 0.00535 -0.00016 -0.00018 -0.00009 32 5YY 0.00535 0.00534 -0.00011 -0.00014 -0.00005 33 5ZZ 0.00535 0.00535 -0.00017 -0.00017 -0.00009 34 5XY 0.00000 0.00000 0.00000 0.00002 -0.00003 35 5XZ -0.00000 0.00000 -0.00009 -0.00009 0.00006 36 5YZ 0.00000 0.00000 0.00001 0.00002 -0.00003 37 4 C 1S 0.00000 0.00000 0.01649 0.00000 0.99248 38 2S 0.00000 0.00004 -0.00008 0.00000 0.04929 39 2PX 0.00001 0.00000 0.00000 0.00002 0.00000 40 2PY -0.00003 0.00000 0.00000 -0.00072 0.00000 41 2PZ 0.00000 0.00001 0.00001 0.00000 -0.00003 42 3S 0.00000 -0.00030 0.00783 0.00000 -0.01224 43 3PX 0.00007 0.00000 0.00000 -0.00044 0.00000 44 3PY 0.00013 0.00000 0.00000 0.00376 0.00000 45 3PZ 0.00000 0.00007 -0.00042 0.00000 -0.00006 46 4XX 0.00000 0.00000 -0.00041 0.00000 -0.01019 47 4YY 0.00000 -0.00005 -0.00033 0.00000 -0.00764 48 4ZZ 0.00000 0.00000 -0.00041 0.00000 -0.01019 49 4XY 0.00000 0.00003 0.00002 0.00000 -0.00001 50 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 51 4YZ 0.00003 0.00000 0.00000 0.00002 0.00000 52 5 C 1S -0.00000 -0.00000 0.70194 -0.70202 -0.01228 53 2S -0.00007 0.00006 0.03478 -0.03464 -0.00129 54 2PX -0.00003 0.00003 0.00035 -0.00034 0.00001 55 2PY 0.00003 -0.00001 -0.00008 -0.00002 -0.00112 56 2PZ 0.00003 -0.00003 -0.00034 0.00033 0.00000 57 3S 0.00013 0.00008 -0.01037 0.01039 0.00358 58 3PX -0.00003 0.00002 -0.00072 0.00083 -0.00023 59 3PY 0.00003 0.00008 -0.00102 0.00070 0.00199 60 3PZ 0.00001 -0.00004 0.00088 -0.00067 0.00023 61 4XX 0.00002 -0.00002 -0.00668 0.00672 -0.00007 62 4YY 0.00001 0.00001 -0.00642 0.00631 -0.00076 63 4ZZ 0.00002 -0.00002 -0.00669 0.00672 -0.00007 64 4XY -0.00002 0.00002 0.00008 -0.00005 0.00002 65 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00003 66 4YZ 0.00002 -0.00002 -0.00005 0.00009 -0.00000 67 6 Cl 1S -0.70428 0.70428 -0.00001 0.00001 -0.00000 68 2S -0.01073 0.01072 -0.00001 0.00001 -0.00005 69 2PX 0.00002 -0.00002 -0.00001 0.00002 0.00000 70 2PY -0.00002 0.00002 0.00000 -0.00001 0.00002 71 2PZ -0.00002 0.00002 0.00001 -0.00002 -0.00000 72 3S 0.01487 -0.01487 0.00006 -0.00008 -0.00016 73 3PX -0.00001 0.00001 -0.00000 -0.00001 0.00001 74 3PY 0.00002 -0.00002 0.00005 -0.00003 -0.00016 75 3PZ 0.00001 -0.00001 0.00000 0.00001 -0.00001 76 4S -0.00111 0.00112 0.00202 -0.00201 0.00073 77 4PX 0.00001 -0.00001 -0.00069 0.00068 -0.00024 78 4PY -0.00001 0.00001 0.00081 -0.00076 0.00040 79 4PZ -0.00001 0.00001 0.00066 -0.00070 0.00023 80 5XX -0.00535 0.00535 -0.00016 0.00018 -0.00009 81 5YY -0.00535 0.00534 -0.00011 0.00014 -0.00005 82 5ZZ -0.00535 0.00535 -0.00017 0.00017 -0.00009 83 5XY -0.00000 0.00000 0.00000 -0.00002 -0.00003 84 5XZ -0.00000 -0.00000 0.00009 -0.00009 -0.00006 85 5YZ 0.00000 -0.00000 -0.00001 0.00002 0.00003 86 7 H 1S 0.00001 -0.00001 -0.00018 0.00021 -0.00008 87 2S 0.00001 0.00000 0.00106 -0.00112 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -9.47899 -9.47898 -7.24319 -7.24319 -7.23323 1 1 C 1S -0.00006 -0.00007 0.00004 0.00003 -0.00000 2 2S 0.00038 0.00029 0.00135 0.00123 -0.00001 3 2PX 0.00017 0.00021 0.00020 0.00028 -0.00010 4 2PY -0.00005 -0.00013 -0.00011 -0.00024 -0.00000 5 2PZ 0.00019 0.00019 0.00025 0.00022 0.00014 6 3S -0.00616 -0.00021 -0.01020 -0.00201 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86 7 H 1S 0.51915 87 2S 0.26274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.624552 0.348905 0.244829 0.499924 -0.260180 -0.001718 2 H 0.348905 0.500778 -0.053473 -0.016890 0.002567 0.000026 3 Cl 0.244829 -0.053473 16.873008 -0.073692 -0.001718 0.000227 4 C 0.499924 -0.016890 -0.073692 4.721377 0.499924 -0.073692 5 C -0.260180 0.002567 -0.001718 0.499924 5.624552 0.244829 6 Cl -0.001718 0.000026 0.000227 -0.073692 0.244829 16.873008 7 H 0.002567 -0.000025 0.000026 -0.016890 0.348905 -0.053473 7 1 C 0.002567 2 H -0.000025 3 Cl 0.000026 4 C -0.016890 5 C 0.348905 6 Cl -0.053473 7 H 0.500778 Mulliken charges: 1 1 C -0.458877 2 H 0.218113 3 Cl 0.010795 4 C 0.459939 5 C -0.458877 6 Cl 0.010795 7 H 0.218113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240764 3 Cl 0.010795 4 C 0.459939 5 C -0.240764 6 Cl 0.010795 Electronic spatial extent (au): = 1011.8891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.5947 Tot= 1.5947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7668 YY= -42.3321 ZZ= -40.7193 XY= 3.1985 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8274 YY= -0.3927 ZZ= 1.2201 XY= 3.1985 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -2.9609 XYY= -0.0000 XXY= 0.0000 XXZ= -2.3194 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.3400 XYZ= 5.2301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.2828 YYYY= -962.9170 ZZZZ= -116.2758 XXXY= 170.4970 XXXZ= -0.0000 YYYX= 177.4363 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.6743 XXZZ= -51.3187 YYZZ= -166.2857 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 57.7944 N-N= 2.187511174314D+02 E-N=-2.891945710819D+03 KE= 1.031903872595D+03 Symmetry A KE= 5.318697546752D+02 Symmetry B KE= 5.000341179196D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.562636 136.907092 2 O -101.562635 136.907115 3 O -10.276308 15.882274 4 O -10.276298 15.882280 5 O -10.230526 15.876571 6 O -9.478986 21.548200 7 O -9.478985 21.548148 8 O -7.243192 20.533349 9 O -7.243190 20.533914 10 O -7.233235 20.555249 11 O -7.233234 20.555415 12 O -7.232614 20.554540 13 O -7.232612 20.554805 14 O -0.891724 2.346977 15 O -0.875823 2.644526 16 O -0.781031 2.397252 17 O -0.699453 2.140932 18 O -0.557323 1.522355 19 O -0.512430 1.335624 20 O -0.466719 1.858644 21 O -0.462615 1.970963 22 O -0.374209 1.795998 23 O -0.374044 1.797399 24 O -0.326519 2.348636 25 O -0.322942 2.335489 26 O -0.276017 1.807039 27 O -0.275714 1.811151 28 V -0.041487 1.905565 29 V -0.040404 1.864044 30 V 0.047324 1.722403 31 V 0.058628 1.726482 32 V 0.160864 1.234802 33 V 0.161005 1.209985 34 V 0.265204 1.991887 35 V 0.318055 1.337594 36 V 0.358145 2.023988 37 V 0.376597 1.985046 38 V 0.396715 2.279756 39 V 0.426907 2.811309 40 V 0.430104 2.592273 41 V 0.438119 2.602877 42 V 0.440268 2.615659 43 V 0.455795 2.707435 44 V 0.466851 2.454954 45 V 0.535403 2.051962 46 V 0.537284 2.033727 47 V 0.615578 2.244375 48 V 0.619832 2.182850 49 V 0.736726 2.148457 50 V 0.738189 2.115884 51 V 0.797715 2.428606 52 V 0.814183 2.479750 53 V 0.829377 2.466661 54 V 0.849872 2.578372 55 V 0.850347 2.633412 56 V 0.853312 2.554040 57 V 0.862033 2.706166 58 V 0.874830 2.566808 59 V 0.912188 2.448966 60 V 0.915675 2.414015 61 V 0.996976 3.348631 62 V 1.048150 2.925103 63 V 1.049263 2.815220 64 V 1.067329 2.612383 65 V 1.100716 2.684073 66 V 1.222822 2.539606 67 V 1.241632 2.596999 68 V 1.498236 2.673992 69 V 1.566741 2.873068 70 V 1.578614 2.923959 71 V 1.648052 2.841918 72 V 1.704415 2.961174 73 V 1.929832 3.153867 74 V 2.024785 3.609714 75 V 2.055398 3.464583 76 V 2.056612 3.656655 77 V 2.109692 3.531273 78 V 2.200502 3.709881 79 V 2.427778 4.580698 80 V 2.789895 4.367753 81 V 2.791417 4.356033 82 V 3.189605 6.172878 83 V 4.008364 10.725525 84 V 4.081337 11.478531 85 V 4.280087 14.235818 86 V 4.325592 13.501209 87 V 4.546056 10.117370 Total kinetic energy from orbitals= 1.031903872595D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/529830/Gau-5365.EIn" output file "/scratch/webmo-13362/529830/Gau-5365.EOu" message file "/scratch/webmo-13362/529830/Gau-5365.EMs" fchk file "/scratch/webmo-13362/529830/Gau-5365.EFC" mat. el file "/scratch/webmo-13362/529830/Gau-5365.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/529830/Gau-5365.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 26 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 26 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 26 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 75 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 75 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 75 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 78 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 7 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 12 to matrix element file. Write BOND TYPES from file 0 offset 0 length 12 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 7 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 7 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 7 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 28 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 7 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 7 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 7 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 7 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 7 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 7 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 7 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 7 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 21 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 21 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 3828 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3828 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3828 length 3828 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3828 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 7569 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 11484 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 87 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 7569 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3828 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3828 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3828 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3828 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: C3H2Cl2 (S)-1,3-dichloroallene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.27627 2 C 1 s Val( 2s) 1.03362 -0.19233 3 C 1 s Ryd( 3s) 0.00155 1.24502 4 C 1 s Ryd( 4s) 0.00008 3.74170 5 C 1 px Val( 2p) 1.05529 -0.14719 6 C 1 px Ryd( 3p) 0.00109 0.69420 7 C 1 py Val( 2p) 1.09165 -0.05907 8 C 1 py Ryd( 3p) 0.00378 0.56265 9 C 1 pz Val( 2p) 1.05737 -0.14720 10 C 1 pz Ryd( 3p) 0.00108 0.69397 11 C 1 dxy Ryd( 3d) 0.00169 2.02722 12 C 1 dxz Ryd( 3d) 0.00147 1.91108 13 C 1 dyz Ryd( 3d) 0.00168 2.02789 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.19497 15 C 1 dz2 Ryd( 3d) 0.00067 1.83441 16 H 2 s Val( 1s) 0.73308 0.08541 17 H 2 s Ryd( 2s) 0.00179 0.56572 18 Cl 3 s Cor( 1s) 2.00000 -101.53248 19 Cl 3 s Cor( 2s) 2.00000 -9.50883 20 Cl 3 s Val( 3s) 1.85605 -0.73407 21 Cl 3 s Ryd( 4s) 0.00293 0.52410 22 Cl 3 s Ryd( 5s) 0.00000 4.23524 23 Cl 3 px Cor( 2p) 2.00000 -7.23654 24 Cl 3 px Val( 3p) 1.69039 -0.30553 25 Cl 3 px Ryd( 4p) 0.00237 0.45713 26 Cl 3 py Cor( 2p) 1.99999 -7.23595 27 Cl 3 py Val( 3p) 1.73716 -0.30903 28 Cl 3 py Ryd( 4p) 0.00208 0.46960 29 Cl 3 pz Cor( 2p) 2.00000 -7.23647 30 Cl 3 pz Val( 3p) 1.69569 -0.30584 31 Cl 3 pz Ryd( 4p) 0.00239 0.45738 32 Cl 3 dxy Ryd( 3d) 0.00258 0.98684 33 Cl 3 dxz Ryd( 3d) 0.00258 0.99512 34 Cl 3 dyz Ryd( 3d) 0.00256 0.98461 35 Cl 3 dx2y2 Ryd( 3d) 0.00099 0.92894 36 Cl 3 dz2 Ryd( 3d) 0.00141 0.90871 37 C 4 s Cor( 1s) 2.00000 -10.23051 38 C 4 s Val( 2s) 0.88920 -0.07335 39 C 4 s Ryd( 3s) 0.00090 0.80100 40 C 4 s Ryd( 4s) 0.00010 4.16465 41 C 4 px Val( 2p) 0.97679 -0.10824 42 C 4 px Ryd( 3p) 0.00474 0.64086 43 C 4 py Val( 2p) 1.17154 0.00998 44 C 4 py Ryd( 3p) 0.00108 1.07441 45 C 4 pz Val( 2p) 0.97616 -0.10825 46 C 4 pz Ryd( 3p) 0.00469 0.64077 47 C 4 dxy Ryd( 3d) 0.00066 2.13584 48 C 4 dxz Ryd( 3d) 0.00003 1.70692 49 C 4 dyz Ryd( 3d) 0.00067 2.13584 50 C 4 dx2y2 Ryd( 3d) 0.00106 2.69178 51 C 4 dz2 Ryd( 3d) 0.00037 2.02818 52 C 5 s Cor( 1s) 2.00000 -10.27627 53 C 5 s Val( 2s) 1.03362 -0.19233 54 C 5 s Ryd( 3s) 0.00155 1.24502 55 C 5 s Ryd( 4s) 0.00008 3.74170 56 C 5 px Val( 2p) 1.05529 -0.14719 57 C 5 px Ryd( 3p) 0.00109 0.69420 58 C 5 py Val( 2p) 1.09165 -0.05907 59 C 5 py Ryd( 3p) 0.00378 0.56265 60 C 5 pz Val( 2p) 1.05737 -0.14720 61 C 5 pz Ryd( 3p) 0.00108 0.69397 62 C 5 dxy Ryd( 3d) 0.00169 2.02722 63 C 5 dxz Ryd( 3d) 0.00147 1.91108 64 C 5 dyz Ryd( 3d) 0.00168 2.02789 65 C 5 dx2y2 Ryd( 3d) 0.00096 2.19497 66 C 5 dz2 Ryd( 3d) 0.00067 1.83441 67 Cl 6 s Cor( 1s) 2.00000 -101.53248 68 Cl 6 s Cor( 2s) 2.00000 -9.50883 69 Cl 6 s Val( 3s) 1.85605 -0.73407 70 Cl 6 s Ryd( 4s) 0.00293 0.52410 71 Cl 6 s Ryd( 5s) 0.00000 4.23524 72 Cl 6 px Cor( 2p) 2.00000 -7.23654 73 Cl 6 px Val( 3p) 1.69039 -0.30553 74 Cl 6 px Ryd( 4p) 0.00237 0.45713 75 Cl 6 py Cor( 2p) 1.99999 -7.23595 76 Cl 6 py Val( 3p) 1.73716 -0.30903 77 Cl 6 py Ryd( 4p) 0.00208 0.46960 78 Cl 6 pz Cor( 2p) 2.00000 -7.23647 79 Cl 6 pz Val( 3p) 1.69569 -0.30584 80 Cl 6 pz Ryd( 4p) 0.00239 0.45738 81 Cl 6 dxy Ryd( 3d) 0.00258 0.98684 82 Cl 6 dxz Ryd( 3d) 0.00258 0.99512 83 Cl 6 dyz Ryd( 3d) 0.00256 0.98461 84 Cl 6 dx2y2 Ryd( 3d) 0.00099 0.92894 85 Cl 6 dz2 Ryd( 3d) 0.00141 0.90871 86 H 7 s Val( 1s) 0.73308 0.08541 87 H 7 s Ryd( 2s) 0.00179 0.56572 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25198 2.00000 4.23793 0.01406 6.25198 H 2 0.26513 0.00000 0.73308 0.00179 0.73487 Cl 3 0.00084 9.99998 6.97929 0.01988 16.99916 C 4 -0.02798 2.00000 4.01368 0.01431 6.02798 C 5 -0.25198 2.00000 4.23793 0.01406 6.25198 Cl 6 0.00084 9.99998 6.97929 0.01988 16.99916 H 7 0.26513 0.00000 0.73308 0.00179 0.73487 ==================================================================== * Total * 0.00000 25.99995 27.91429 0.08576 54.00000 Natural Population --------------------------------------------------------- Core 25.99995 ( 99.9998% of 26) Valence 27.91429 ( 99.6939% of 28) Natural Minimal Basis 53.91424 ( 99.8412% of 54) Natural Rydberg Basis 0.08576 ( 0.1588% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.20)3p( 0.01)3d( 0.01) H 2 1s( 0.73) Cl 3 [core]3s( 1.86)3p( 5.12)3d( 0.01)4p( 0.01) C 4 [core]2s( 0.89)2p( 3.12)3p( 0.01) C 5 [core]2s( 1.03)2p( 3.20)3p( 0.01)3d( 0.01) Cl 6 [core]3s( 1.86)3p( 5.12)3d( 0.01)4p( 0.01) H 7 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 53.54686 0.45314 13 8 0 6 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 25.99995 (100.000% of 26) Valence Lewis 27.54691 ( 98.382% of 28) ================== ============================= Total Lewis 53.54686 ( 99.161% of 54) ----------------------------------------------------- Valence non-Lewis 0.40798 ( 0.756% of 54) Rydberg non-Lewis 0.04516 ( 0.084% of 54) ================== ============================= Total non-Lewis 0.45314 ( 0.839% of 54) ------------------------------------------------------- (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)Cl 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 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 3 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 4. (2.00000) CR ( 3)Cl 3 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 5. (1.99999) CR ( 4)Cl 3 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 6. (2.00000) CR ( 5)Cl 3 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 7. (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 8. (2.00000) CR ( 1) C 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 9. (2.00000) CR ( 1)Cl 6 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 10. (2.00000) CR ( 2)Cl 6 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 11. (2.00000) CR ( 3)Cl 6 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 12. (1.99999) CR ( 4)Cl 6 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 13. (2.00000) CR ( 5)Cl 6 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 14. (1.99482) LP ( 1)Cl 3 s( 82.36%)p 0.21( 17.63%)d 0.00( 0.01%) 0.0000 0.0000 0.9075 0.0115 0.0000 0.0000 -0.2929 0.0053 0.0000 0.0835 -0.0078 0.0000 -0.2888 0.0054 0.0050 -0.0069 0.0049 -0.0019 -0.0011 15. (1.97363) LP ( 2)Cl 3 s( 2.22%)p44.03( 97.76%)d 0.01( 0.02%) 0.0000 0.0000 0.1490 0.0004 0.0002 0.0000 0.3456 0.0059 0.0000 0.8518 0.0119 0.0000 0.3639 0.0061 0.0050 0.0060 0.0050 0.0097 0.0058 16. (1.92246) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0031 -0.0004 0.0000 0.0000 0.7086 0.0116 0.0000 0.0132 0.0002 0.0000 -0.7051 -0.0117 -0.0060 0.0002 0.0062 0.0076 -0.0130 17. (1.99482) LP ( 1)Cl 6 s( 82.36%)p 0.21( 17.63%)d 0.00( 0.01%) 0.0000 0.0000 0.9075 0.0115 0.0000 0.0000 0.2929 -0.0053 0.0000 -0.0835 0.0078 0.0000 -0.2888 0.0054 0.0050 0.0069 -0.0049 -0.0019 -0.0011 18. (1.97363) LP ( 2)Cl 6 s( 2.22%)p44.03( 97.76%)d 0.01( 0.02%) 0.0000 0.0000 0.1490 0.0004 0.0002 0.0000 -0.3456 -0.0059 0.0000 -0.8518 -0.0119 0.0000 0.3639 0.0061 0.0050 -0.0060 -0.0050 0.0097 0.0058 19. (1.92246) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0031 -0.0004 0.0000 0.0000 -0.7086 -0.0116 0.0000 -0.0132 -0.0002 0.0000 -0.7051 -0.0117 -0.0060 -0.0002 -0.0062 0.0076 -0.0130 20. (1.97430) BD ( 1) C 1- H 2 ( 63.71%) 0.7982* C 1 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 0.5840 0.0131 0.0001 0.4696 -0.0049 0.4622 -0.0020 0.4732 -0.0052 0.0136 0.0178 0.0138 -0.0009 -0.0003 ( 36.29%) 0.6024* H 2 s(100.00%) 1.0000 0.0072 21. (1.97993) BD ( 1) C 1-Cl 3 ( 45.38%) 0.6736* C 1 s( 24.12%)p 3.14( 75.67%)d 0.01( 0.21%) 0.0000 0.4911 0.0007 0.0060 -0.5279 -0.0013 0.4516 0.0237 -0.5230 -0.0012 -0.0242 0.0306 -0.0238 0.0009 0.0001 ( 54.62%) 0.7391*Cl 3 s( 15.61%)p 5.37( 83.81%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 0.5371 -0.0329 0.0000 -0.5135 0.0298 0.0000 0.5319 -0.0327 -0.0431 0.0454 -0.0429 0.0029 0.0013 22. (1.98614) BD ( 1) C 1- C 4 ( 48.73%) 0.6981* C 1 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 0.6444 -0.0197 -0.0047 0.0181 0.0057 -0.7600 -0.0209 -0.0707 0.0063 0.0011 0.0027 0.0036 -0.0243 -0.0137 ( 51.27%) 0.7160* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 0.7049 -0.0019 0.0000 0.0322 -0.0018 0.7064 0.0054 -0.0481 -0.0014 0.0005 -0.0009 -0.0013 -0.0236 -0.0137 23. (1.94218) BD ( 2) C 1- C 4 ( 52.56%) 0.7250* C 1 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 0.0374 -0.0013 0.0003 -0.7064 0.0084 -0.0506 -0.0020 0.7043 -0.0077 0.0198 0.0001 -0.0195 0.0015 -0.0061 ( 47.44%) 0.6888* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 0.0481 -0.0020 -0.0001 -0.7062 0.0053 0.0322 -0.0048 0.7053 -0.0053 -0.0160 -0.0005 0.0160 -0.0013 -0.0001 24. (1.98614) BD ( 1) C 4- C 5 ( 51.27%) 0.7160* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 0.7049 -0.0019 0.0000 -0.0322 0.0018 -0.7064 -0.0054 -0.0481 -0.0014 0.0005 0.0009 0.0013 -0.0236 -0.0137 ( 48.73%) 0.6981* C 5 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 0.6444 -0.0197 -0.0047 -0.0181 -0.0057 0.7600 0.0209 -0.0707 0.0063 0.0011 -0.0027 -0.0036 -0.0243 -0.0137 25. (1.94218) BD ( 2) C 4- C 5 ( 47.44%) 0.6888* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 0.0481 -0.0020 -0.0001 0.7062 -0.0053 -0.0322 0.0048 0.7053 -0.0053 -0.0160 0.0005 -0.0160 -0.0013 -0.0001 ( 52.56%) 0.7250* C 5 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 0.0374 -0.0013 0.0003 0.7064 -0.0084 0.0506 0.0020 0.7043 -0.0077 0.0198 -0.0001 0.0195 0.0015 -0.0061 26. (1.97993) BD ( 1) C 5-Cl 6 ( 45.38%) 0.6736* C 5 s( 24.12%)p 3.14( 75.67%)d 0.01( 0.21%) 0.0000 0.4911 0.0007 0.0060 0.5279 0.0013 -0.4516 -0.0237 -0.5230 -0.0012 -0.0242 -0.0306 0.0238 0.0009 0.0001 ( 54.62%) 0.7391*Cl 6 s( 15.61%)p 5.37( 83.81%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 -0.5371 0.0329 0.0000 0.5135 -0.0298 0.0000 0.5319 -0.0327 -0.0431 -0.0454 0.0429 0.0029 0.0013 27. (1.97430) BD ( 1) C 5- H 7 ( 63.71%) 0.7982* C 5 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 0.5840 0.0131 0.0001 -0.4696 0.0049 -0.4622 0.0020 0.4732 -0.0052 0.0136 -0.0178 -0.0138 -0.0009 -0.0003 ( 36.29%) 0.6024* H 7 s(100.00%) 1.0000 0.0072 ---------------- non-Lewis ---------------------------------------------------- 28. (0.02591) BD*( 1) C 1- H 2 ( 36.29%) 0.6024* C 1 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 -0.5840 -0.0131 -0.0001 -0.4696 0.0049 -0.4622 0.0020 -0.4732 0.0052 -0.0136 -0.0178 -0.0138 0.0009 0.0003 ( 63.71%) -0.7982* H 2 s(100.00%) -1.0000 -0.0072 29. (0.04660) BD*( 1) C 1-Cl 3 ( 54.62%) 0.7391* C 1 s( 24.12%)p 3.14( 75.67%)d 0.01( 0.21%) 0.0000 0.4911 0.0007 0.0060 -0.5279 -0.0013 0.4516 0.0237 -0.5230 -0.0012 -0.0242 0.0306 -0.0238 0.0009 0.0001 ( 45.38%) -0.6736*Cl 3 s( 15.61%)p 5.37( 83.81%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 0.5371 -0.0329 0.0000 -0.5135 0.0298 0.0000 0.5319 -0.0327 -0.0431 0.0454 -0.0429 0.0029 0.0013 30. (0.02564) BD*( 1) C 1- C 4 ( 51.27%) 0.7160* C 1 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 -0.6444 0.0197 0.0047 -0.0181 -0.0057 0.7600 0.0209 0.0707 -0.0063 -0.0011 -0.0027 -0.0036 0.0243 0.0137 ( 48.73%) -0.6981* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 -0.7049 0.0019 0.0000 -0.0322 0.0018 -0.7064 -0.0054 0.0481 0.0014 -0.0005 0.0009 0.0013 0.0236 0.0137 31. (0.10584) BD*( 2) C 1- C 4 ( 47.44%) 0.6888* C 1 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 -0.0374 0.0013 -0.0003 0.7064 -0.0084 0.0506 0.0020 -0.7043 0.0077 -0.0198 -0.0001 0.0195 -0.0015 0.0061 ( 52.56%) -0.7250* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 -0.0481 0.0020 0.0001 0.7062 -0.0053 -0.0322 0.0048 -0.7053 0.0053 0.0160 0.0005 -0.0160 0.0013 0.0001 32. (0.02564) BD*( 1) C 4- C 5 ( 48.73%) 0.6981* C 4 s( 49.69%)p 1.01( 50.23%)d 0.00( 0.07%) 0.0000 0.7049 -0.0019 0.0000 -0.0322 0.0018 -0.7064 -0.0054 -0.0481 -0.0014 0.0005 0.0009 0.0013 -0.0236 -0.0137 ( 51.27%) -0.7160* C 5 s( 41.57%)p 1.40( 58.35%)d 0.00( 0.08%) 0.0000 0.6444 -0.0197 -0.0047 -0.0181 -0.0057 0.7600 0.0209 -0.0707 0.0063 0.0011 -0.0027 -0.0036 -0.0243 -0.0137 33. (0.10584) BD*( 2) C 4- C 5 ( 52.56%) 0.7250* C 4 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) 0.0000 0.0481 -0.0020 -0.0001 0.7062 -0.0053 -0.0322 0.0048 0.7053 -0.0053 -0.0160 0.0005 -0.0160 -0.0013 -0.0001 ( 47.44%) -0.6888* C 5 s( 0.14%)p99.99( 99.78%)d 0.58( 0.08%) 0.0000 0.0374 -0.0013 0.0003 0.7064 -0.0084 0.0506 0.0020 0.7043 -0.0077 0.0198 -0.0001 0.0195 0.0015 -0.0061 34. (0.04660) BD*( 1) C 5-Cl 6 ( 54.62%) 0.7391* C 5 s( 24.12%)p 3.14( 75.67%)d 0.01( 0.21%) 0.0000 0.4911 0.0007 0.0060 0.5279 0.0013 -0.4516 -0.0237 -0.5230 -0.0012 -0.0242 -0.0306 0.0238 0.0009 0.0001 ( 45.38%) -0.6736*Cl 6 s( 15.61%)p 5.37( 83.81%)d 0.04( 0.58%) 0.0000 0.0000 0.3919 -0.0496 0.0000 0.0000 -0.5371 0.0329 0.0000 0.5135 -0.0298 0.0000 0.5319 -0.0327 -0.0431 -0.0454 0.0429 0.0029 0.0013 35. (0.02591) BD*( 1) C 5- H 7 ( 36.29%) 0.6024* C 5 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 -0.5840 -0.0131 -0.0001 0.4696 -0.0049 0.4622 -0.0020 -0.4732 0.0052 -0.0136 0.0178 0.0138 0.0009 0.0003 ( 63.71%) -0.7982* H 7 s(100.00%) -1.0000 -0.0072 36. (0.00397) RY ( 1) C 1 s( 10.54%)p 7.29( 76.81%)d 1.20( 12.65%) 0.0000 0.0041 0.3215 -0.0452 0.0067 -0.0013 -0.0377 0.8755 0.0076 0.0050 0.0938 0.1957 0.0936 0.2318 0.1298 37. (0.00186) RY ( 2) C 1 s( 4.25%)p16.30( 69.20%)d 6.25( 26.56%) 0.0000 -0.0030 0.2051 0.0196 0.0146 0.5928 -0.0025 -0.0430 0.0148 0.5816 -0.3594 0.1078 -0.3484 0.0539 0.0223 38. (0.00144) RY ( 3) C 1 s( 0.01%)p99.99( 26.06%)d99.99( 73.93%) 0.0000 0.0000 -0.0076 0.0081 0.0071 -0.3575 -0.0002 0.0047 -0.0059 0.3642 0.4495 0.0093 -0.4785 -0.2804 0.4791 39. (0.00116) RY ( 4) C 1 s( 35.32%)p 0.50( 17.63%)d 1.33( 47.05%) 0.0000 0.0068 0.5898 -0.0727 -0.0261 0.1719 0.0047 -0.3342 -0.0266 0.1833 0.4914 -0.0550 0.4691 0.0612 0.0473 40. (0.00051) RY ( 5) C 1 s( 42.95%)p 0.26( 11.26%)d 1.07( 45.80%) 0.0000 0.0020 0.6553 0.0090 0.0038 -0.2412 -0.0063 0.0258 0.0038 -0.2316 -0.2848 -0.3002 -0.2875 -0.3863 -0.2342 41. (0.00001) RY ( 6) C 1 s( 23.22%)p 1.67( 38.72%)d 1.64( 38.06%) 42. (0.00001) RY ( 7) C 1 s( 23.62%)p 1.44( 33.93%)d 1.80( 42.46%) 43. (0.00000) RY ( 8) C 1 s( 47.06%)p 0.01( 0.37%)d 1.12( 52.57%) 44. (0.00000) RY ( 9) C 1 s( 7.67%)p 1.63( 12.48%)d10.42( 79.86%) 45. (0.00000) RY (10) C 1 s( 5.42%)p 2.57( 13.95%)d14.87( 80.62%) 46. (0.00183) RY ( 1) H 2 s(100.00%) -0.0072 1.0000 47. (0.00297) RY ( 1)Cl 3 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.20%) 0.0000 0.0000 0.0001 0.0066 0.0006 0.0000 -0.0021 -0.4195 0.0000 -0.0007 0.0050 0.0000 0.0032 0.4380 -0.3362 -0.0086 0.3404 0.3177 -0.5497 48. (0.00183) RY ( 2)Cl 3 s( 0.29%)p99.99( 61.09%)d99.99( 38.62%) 0.0000 0.0000 0.0048 0.0533 0.0066 0.0000 0.0108 0.3954 0.0000 -0.0126 0.5525 0.0000 0.0104 0.3859 -0.1099 -0.3546 -0.1169 -0.4245 -0.2335 49. (0.00083) RY ( 3)Cl 3 s( 9.76%)p 5.73( 55.97%)d 3.51( 34.26%) 0.0000 0.0000 0.0225 0.3103 -0.0291 0.0000 0.0554 0.4254 0.0000 -0.0543 -0.4573 0.0000 0.0548 0.4008 0.3159 -0.2893 0.3132 0.2141 0.1235 50. (0.00002) RY ( 4)Cl 3 s( 3.47%)p 7.96( 27.63%)d19.85( 68.90%) 51. (0.00001) RY ( 5)Cl 3 s( 22.12%)p 0.13( 2.87%)d 3.39( 75.01%) 52. (0.00000) RY ( 6)Cl 3 s( 21.29%)p 2.00( 42.53%)d 1.70( 36.19%) 53. (0.00000) RY ( 7)Cl 3 s( 20.70%)p 1.45( 30.07%)d 2.38( 49.22%) 54. (0.00000) RY ( 8)Cl 3 s( 16.12%)p 1.90( 30.68%)d 3.30( 53.21%) 55. (0.00000) RY ( 9)Cl 3 s( 66.41%)p 0.10( 6.71%)d 0.40( 26.88%) 56. (0.00000) RY (10)Cl 3 s( 39.64%)p 0.16( 6.48%)d 1.36( 53.88%) 57. (0.00547) RY ( 1) C 4 s( 0.00%)p 1.00( 96.20%)d 0.04( 3.80%) 0.0000 0.0000 0.0000 0.0000 0.0138 0.9253 0.0046 -0.3250 0.0000 0.0000 0.0000 0.0210 0.1939 0.0000 0.0000 58. (0.00531) RY ( 2) C 4 s( 8.32%)p10.52( 87.55%)d 0.50( 4.12%) 0.0000 0.0022 0.2778 0.0778 0.0000 0.0000 0.0000 0.0000 0.0122 0.9356 0.2008 0.0000 0.0000 -0.0148 -0.0264 59. (0.00066) RY ( 3) C 4 s( 81.05%)p 0.11( 8.83%)d 0.12( 10.12%) 0.0000 -0.0070 0.8794 -0.1927 0.0000 0.0000 0.0000 0.0000 0.0052 -0.2971 0.2147 0.0000 0.0000 -0.2185 -0.0856 60. (0.00055) RY ( 4) C 4 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 0.0000 0.0000 0.0000 0.0000 -0.0063 0.3496 -0.0062 0.9285 0.0000 0.0000 0.0000 -0.0687 -0.1041 0.0000 0.0000 61. (0.00011) RY ( 5) C 4 s( 34.34%)p 0.09( 3.10%)d 1.82( 62.56%) 0.0000 0.0088 -0.0572 0.5831 0.0000 0.0000 0.0000 0.0000 0.0145 -0.1755 0.7181 0.0000 0.0000 0.0731 0.3234 62. (0.00010) RY ( 6) C 4 s( 0.00%)p 1.00( 3.88%)d24.78( 96.12%) 0.0000 0.0000 0.0000 0.0000 0.0193 -0.1414 -0.0009 0.1358 0.0000 0.0000 0.0000 -0.2998 0.9334 0.0000 0.0000 63. (0.00002) RY ( 7) C 4 s( 46.78%)p 0.01( 0.35%)d 1.13( 52.87%) 64. (0.00001) RY ( 8) C 4 s( 0.00%)p 1.00( 1.53%)d64.34( 98.47%) 65. (0.00000) RY ( 9) C 4 s( 15.58%)p 0.00( 0.03%)d 5.42( 84.39%) 66. (0.00000) RY (10) C 4 s( 14.07%)p 0.01( 0.19%)d 6.10( 85.75%) 67. (0.00397) RY ( 1) C 5 s( 10.54%)p 7.29( 76.81%)d 1.20( 12.65%) 0.0000 0.0041 0.3215 -0.0452 -0.0067 0.0013 0.0377 -0.8755 0.0076 0.0050 0.0938 -0.1957 -0.0936 0.2318 0.1298 68. (0.00186) RY ( 2) C 5 s( 4.25%)p16.30( 69.20%)d 6.25( 26.56%) 0.0000 -0.0030 0.2051 0.0196 -0.0146 -0.5928 0.0025 0.0430 0.0148 0.5816 -0.3594 -0.1078 0.3484 0.0539 0.0223 69. (0.00144) RY ( 3) C 5 s( 0.01%)p99.99( 26.06%)d99.99( 73.93%) 0.0000 0.0000 -0.0076 0.0081 -0.0071 0.3575 0.0002 -0.0047 -0.0059 0.3642 0.4495 -0.0093 0.4785 -0.2804 0.4791 70. (0.00116) RY ( 4) C 5 s( 35.32%)p 0.50( 17.63%)d 1.33( 47.05%) 0.0000 0.0068 0.5898 -0.0727 0.0261 -0.1719 -0.0047 0.3342 -0.0266 0.1833 0.4914 0.0550 -0.4691 0.0612 0.0473 71. (0.00051) RY ( 5) C 5 s( 42.95%)p 0.26( 11.26%)d 1.07( 45.80%) 0.0000 0.0020 0.6553 0.0090 -0.0038 0.2412 0.0063 -0.0258 0.0038 -0.2316 -0.2848 0.3002 0.2875 -0.3863 -0.2342 72. (0.00001) RY ( 6) C 5 s( 23.22%)p 1.67( 38.72%)d 1.64( 38.06%) 73. (0.00001) RY ( 7) C 5 s( 23.62%)p 1.44( 33.93%)d 1.80( 42.46%) 74. (0.00000) RY ( 8) C 5 s( 47.06%)p 0.01( 0.37%)d 1.12( 52.57%) 75. (0.00000) RY ( 9) C 5 s( 7.67%)p 1.63( 12.48%)d10.42( 79.86%) 76. (0.00000) RY (10) C 5 s( 5.42%)p 2.57( 13.95%)d14.87( 80.62%) 77. (0.00297) RY ( 1)Cl 6 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.20%) 0.0000 0.0000 0.0001 0.0066 0.0006 0.0000 0.0021 0.4195 0.0000 0.0007 -0.0050 0.0000 0.0032 0.4380 -0.3362 0.0086 -0.3404 0.3177 -0.5497 78. (0.00183) RY ( 2)Cl 6 s( 0.29%)p99.99( 61.09%)d99.99( 38.62%) 0.0000 0.0000 0.0048 0.0533 0.0066 0.0000 -0.0108 -0.3954 0.0000 0.0126 -0.5525 0.0000 0.0104 0.3859 -0.1099 0.3546 0.1169 -0.4245 -0.2335 79. (0.00083) RY ( 3)Cl 6 s( 9.76%)p 5.73( 55.97%)d 3.51( 34.26%) 0.0000 0.0000 0.0225 0.3103 -0.0291 0.0000 -0.0554 -0.4254 0.0000 0.0543 0.4573 0.0000 0.0548 0.4008 0.3159 0.2893 -0.3132 0.2141 0.1235 80. (0.00002) RY ( 4)Cl 6 s( 3.47%)p 7.96( 27.63%)d19.85( 68.90%) 81. (0.00001) RY ( 5)Cl 6 s( 22.12%)p 0.13( 2.87%)d 3.39( 75.01%) 82. (0.00000) RY ( 6)Cl 6 s( 21.29%)p 2.00( 42.53%)d 1.70( 36.19%) 83. (0.00000) RY ( 7)Cl 6 s( 20.70%)p 1.45( 30.07%)d 2.38( 49.22%) 84. (0.00000) RY ( 8)Cl 6 s( 16.12%)p 1.90( 30.68%)d 3.30( 53.21%) 85. (0.00000) RY ( 9)Cl 6 s( 66.41%)p 0.10( 6.71%)d 0.40( 26.88%) 86. (0.00000) RY (10)Cl 6 s( 39.64%)p 0.16( 6.48%)d 1.36( 53.88%) 87. (0.00183) RY ( 1) H 7 s(100.00%) -0.0072 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 =============================================================================== 15. LP ( 2)Cl 3 -- -- 66.9 66.1 -- -- -- -- 16. LP ( 3)Cl 3 -- -- 43.2 182.7 -- -- -- -- 18. LP ( 2)Cl 6 -- -- 66.9 246.1 -- -- -- -- 19. LP ( 3)Cl 6 -- -- 43.2 2.7 -- -- -- -- 21. BD ( 1) C 1-Cl 3 125.9 136.9 127.0 139.4 2.3 -- -- -- 22. BD ( 1) C 1- C 4 90.4 270.0 95.3 271.1 5.0 93.2 87.8 4.3 23. BD ( 2) C 1- C 4 90.4 270.0 45.5 186.8 85.5 45.1 174.9 86.1 24. BD ( 1) C 4- C 5 89.6 270.0 93.2 267.8 4.3 95.3 91.1 5.0 25. BD ( 2) C 4- C 5 89.6 270.0 45.1 354.9 86.1 45.5 6.8 85.5 26. BD ( 1) C 5-Cl 6 125.9 316.9 127.0 319.4 2.3 -- -- -- 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 14. LP ( 1)Cl 3 28. BD*( 1) C 1- H 2 0.67 1.15 0.025 14. LP ( 1)Cl 3 37. RY ( 2) C 1 0.66 2.00 0.032 15. LP ( 2)Cl 3 28. BD*( 1) C 1- H 2 3.32 0.79 0.046 15. LP ( 2)Cl 3 30. BD*( 1) C 1- C 4 4.97 1.03 0.064 15. LP ( 2)Cl 3 33. BD*( 2) C 4- C 5 0.57 0.38 0.013 15. LP ( 2)Cl 3 36. RY ( 1) C 1 0.91 1.11 0.028 16. LP ( 3)Cl 3 31. BD*( 2) C 1- C 4 13.43 0.37 0.063 16. LP ( 3)Cl 3 38. RY ( 3) C 1 0.66 1.80 0.031 17. LP ( 1)Cl 6 35. BD*( 1) C 5- H 7 0.67 1.15 0.025 17. LP ( 1)Cl 6 68. RY ( 2) C 5 0.66 2.00 0.032 18. LP ( 2)Cl 6 31. BD*( 2) C 1- C 4 0.57 0.38 0.013 18. LP ( 2)Cl 6 32. BD*( 1) C 4- C 5 4.97 1.03 0.064 18. LP ( 2)Cl 6 35. BD*( 1) C 5- H 7 3.32 0.79 0.046 18. LP ( 2)Cl 6 67. RY ( 1) C 5 0.91 1.11 0.028 19. LP ( 3)Cl 6 33. BD*( 2) C 4- C 5 13.43 0.37 0.063 19. LP ( 3)Cl 6 69. RY ( 3) C 5 0.66 1.80 0.031 20. BD ( 1) C 1- H 2 30. BD*( 1) C 1- C 4 1.87 1.24 0.043 20. BD ( 1) C 1- H 2 32. BD*( 1) C 4- C 5 3.60 1.24 0.060 20. BD ( 1) C 1- H 2 33. BD*( 2) C 4- C 5 5.73 0.58 0.052 20. BD ( 1) C 1- H 2 48. RY ( 2)Cl 3 0.72 1.13 0.025 20. BD ( 1) C 1- H 2 57. RY ( 1) C 4 1.34 1.27 0.037 20. BD ( 1) C 1- H 2 58. RY ( 2) C 4 1.00 1.26 0.032 21. BD ( 1) C 1-Cl 3 32. BD*( 1) C 4- C 5 1.42 1.32 0.039 21. BD ( 1) C 1-Cl 3 33. BD*( 2) C 4- C 5 5.37 0.66 0.053 21. BD ( 1) C 1-Cl 3 57. RY ( 1) C 4 1.01 1.35 0.033 21. BD ( 1) C 1-Cl 3 58. RY ( 2) C 4 1.17 1.34 0.035 22. BD ( 1) C 1- C 4 28. BD*( 1) C 1- H 2 1.30 1.16 0.035 22. BD ( 1) C 1- C 4 32. BD*( 1) C 4- C 5 9.26 1.40 0.102 23. BD ( 2) C 1- C 4 31. BD*( 2) C 1- C 4 1.32 0.36 0.019 23. BD ( 2) C 1- C 4 34. BD*( 1) C 5-Cl 6 10.33 0.45 0.061 23. BD ( 2) C 1- C 4 35. BD*( 1) C 5- H 7 4.71 0.77 0.054 23. BD ( 2) C 1- C 4 47. RY ( 1)Cl 3 1.92 1.00 0.039 23. BD ( 2) C 1- C 4 68. RY ( 2) C 5 1.03 1.62 0.037 24. BD ( 1) C 4- C 5 30. BD*( 1) C 1- C 4 9.26 1.40 0.102 24. BD ( 1) C 4- C 5 35. BD*( 1) C 5- H 7 1.30 1.16 0.035 25. BD ( 2) C 4- C 5 28. BD*( 1) C 1- H 2 4.71 0.77 0.054 25. BD ( 2) C 4- C 5 29. BD*( 1) C 1-Cl 3 10.33 0.45 0.061 25. BD ( 2) C 4- C 5 33. BD*( 2) C 4- C 5 1.32 0.36 0.019 25. BD ( 2) C 4- C 5 37. RY ( 2) C 1 1.03 1.62 0.037 25. BD ( 2) C 4- C 5 77. RY ( 1)Cl 6 1.92 1.00 0.039 26. BD ( 1) C 5-Cl 6 30. BD*( 1) C 1- C 4 1.42 1.32 0.039 26. BD ( 1) C 5-Cl 6 31. BD*( 2) C 1- C 4 5.37 0.66 0.053 26. BD ( 1) C 5-Cl 6 57. RY ( 1) C 4 1.01 1.35 0.033 26. BD ( 1) C 5-Cl 6 58. RY ( 2) C 4 1.17 1.34 0.035 27. BD ( 1) C 5- H 7 30. BD*( 1) C 1- C 4 3.60 1.24 0.060 27. BD ( 1) C 5- H 7 31. BD*( 2) C 1- C 4 5.73 0.58 0.052 27. BD ( 1) C 5- H 7 32. BD*( 1) C 4- C 5 1.87 1.24 0.043 27. BD ( 1) C 5- H 7 57. RY ( 1) C 4 1.34 1.27 0.037 27. BD ( 1) C 5- H 7 58. RY ( 2) C 4 1.00 1.26 0.032 27. BD ( 1) C 5- H 7 78. RY ( 2)Cl 6 0.72 1.13 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H2Cl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.27627 2. CR ( 1)Cl 3 2.00000 -101.53248 3. CR ( 2)Cl 3 2.00000 -9.50883 4. CR ( 3)Cl 3 2.00000 -7.23654 5. CR ( 4)Cl 3 1.99999 -7.23595 6. CR ( 5)Cl 3 2.00000 -7.23647 7. CR ( 1) C 4 2.00000 -10.23051 8. CR ( 1) C 5 2.00000 -10.27627 9. CR ( 1)Cl 6 2.00000 -101.53248 10. CR ( 2)Cl 6 2.00000 -9.50883 11. CR ( 3)Cl 6 2.00000 -7.23654 12. CR ( 4)Cl 6 1.99999 -7.23595 13. CR ( 5)Cl 6 2.00000 -7.23647 14. LP ( 1)Cl 3 1.99482 -0.69462 28(v),37(v) 15. LP ( 2)Cl 3 1.97363 -0.33432 30(v),28(v),36(v),33(r) 16. LP ( 3)Cl 3 1.92246 -0.32369 31(v),38(v) 17. LP ( 1)Cl 6 1.99482 -0.69462 35(v),68(v) 18. LP ( 2)Cl 6 1.97363 -0.33432 32(v),35(v),67(v),31(r) 19. LP ( 3)Cl 6 1.92246 -0.32369 33(v),69(v) 20. BD ( 1) C 1- H 2 1.97430 -0.54203 33(v),32(v),30(g),57(v) 58(v),48(v) 21. BD ( 1) C 1-Cl 3 1.97993 -0.62128 33(v),32(v),58(v),57(v) 22. BD ( 1) C 1- C 4 1.98614 -0.69980 32(g),28(g) 23. BD ( 2) C 1- C 4 1.94218 -0.31458 34(v),35(v),47(v),31(g) 68(v) 24. BD ( 1) C 4- C 5 1.98614 -0.69980 30(g),35(g) 25. BD ( 2) C 4- C 5 1.94218 -0.31458 29(v),28(v),77(v),33(g) 37(v) 26. BD ( 1) C 5-Cl 6 1.97993 -0.62128 31(v),30(v),58(v),57(v) 27. BD ( 1) C 5- H 7 1.97430 -0.54203 31(v),30(v),32(g),57(v) 58(v),78(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- H 2 0.02591 0.45594 29. BD*( 1) C 1-Cl 3 0.04660 0.13053 30. BD*( 1) C 1- C 4 0.02564 0.69753 31. BD*( 2) C 1- C 4 0.10584 0.04184 32. BD*( 1) C 4- C 5 0.02564 0.69753 33. BD*( 2) C 4- C 5 0.10584 0.04184 34. BD*( 1) C 5-Cl 6 0.04660 0.13053 35. BD*( 1) C 5- H 7 0.02591 0.45594 36. RY ( 1) C 1 0.00397 0.77999 37. RY ( 2) C 1 0.00186 1.30303 38. RY ( 3) C 1 0.00144 1.47362 39. RY ( 4) C 1 0.00116 1.41872 40. RY ( 5) C 1 0.00051 1.61808 41. RY ( 6) C 1 0.00001 1.73939 42. RY ( 7) C 1 0.00001 1.94788 43. RY ( 8) C 1 0.00000 2.75987 44. RY ( 9) C 1 0.00000 1.84617 45. RY (10) C 1 0.00000 2.02380 46. RY ( 1) H 2 0.00183 0.56156 47. RY ( 1)Cl 3 0.00297 0.68923 48. RY ( 2)Cl 3 0.00183 0.58620 49. RY ( 3)Cl 3 0.00083 0.55152 50. RY ( 4)Cl 3 0.00002 1.02928 51. RY ( 5)Cl 3 0.00001 0.77395 52. RY ( 6)Cl 3 0.00000 0.71588 53. RY ( 7)Cl 3 0.00000 0.90834 54. RY ( 8)Cl 3 0.00000 0.70370 55. RY ( 9)Cl 3 0.00000 3.02693 56. RY (10)Cl 3 0.00000 1.94304 57. RY ( 1) C 4 0.00547 0.73167 58. RY ( 2) C 4 0.00531 0.71455 59. RY ( 3) C 4 0.00066 1.09461 60. RY ( 4) C 4 0.00055 1.04511 61. RY ( 5) C 4 0.00011 2.68641 62. RY ( 6) C 4 0.00010 2.05361 63. RY ( 7) C 4 0.00002 2.46094 64. RY ( 8) C 4 0.00001 1.72730 65. RY ( 9) C 4 0.00000 3.42201 66. RY (10) C 4 0.00000 2.07610 67. RY ( 1) C 5 0.00397 0.77999 68. RY ( 2) C 5 0.00186 1.30303 69. RY ( 3) C 5 0.00144 1.47362 70. RY ( 4) C 5 0.00116 1.41872 71. RY ( 5) C 5 0.00051 1.61808 72. RY ( 6) C 5 0.00001 1.73939 73. RY ( 7) C 5 0.00001 1.94788 74. RY ( 8) C 5 0.00000 2.75987 75. RY ( 9) C 5 0.00000 1.84617 76. RY (10) C 5 0.00000 2.02380 77. RY ( 1)Cl 6 0.00297 0.68923 78. RY ( 2)Cl 6 0.00183 0.58620 79. RY ( 3)Cl 6 0.00083 0.55152 80. RY ( 4)Cl 6 0.00002 1.02928 81. RY ( 5)Cl 6 0.00001 0.77395 82. RY ( 6)Cl 6 0.00000 0.71588 83. RY ( 7)Cl 6 0.00000 0.90834 84. RY ( 8)Cl 6 0.00000 0.70370 85. RY ( 9)Cl 6 0.00000 3.02693 86. RY (10)Cl 6 0.00000 1.94304 87. RY ( 1) H 7 0.00183 0.56156 ------------------------------- Total Lewis 53.54686 ( 99.1609%) Valence non-Lewis 0.40798 ( 0.7555%) Rydberg non-Lewis 0.04516 ( 0.0836%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 3 6 3 END BOND S 1 2 S 1 3 D 1 4 D 4 5 S 5 6 S 5 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2 symmetry, 2 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 0.07224921 1 1 0 18 0 2.000 1.414 2 13/37 0.06716580 13 50 0 0 0 0.118 0.075 QPNRT(13/37): D(0)=0.07224921; D(w)=0.06716580; dbmax=0.118; dbrms=0.075 Timing(sec): search=0.38; Gram matrix=0.03; minimize=0.00; other=0.16 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. C 0 1 1 2 0 0 0 2. H 1 0 0 0 0 0 0 3. Cl 1 0 3 0 0 0 0 4. C 2 0 0 0 2 0 0 5. C 0 0 0 2 0 1 1 6. Cl 0 0 0 0 1 3 0 7. H 0 0 0 0 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 56.56 2 5.79 C 1-Cl 3, ( C 1- C 4), (Cl 3), C 4 3 5.79 ( C 4- C 5), C 5-Cl 6, C 4, (Cl 6) 4 4.87 ( C 1-Cl 3), C 1- C 4, ( C 4- C 5), C 5 5 4.87 ( C 1- C 4), C 4- C 5, ( C 5-Cl 6), C 1 6 3.98 ( C 1- C 4), C 4- C 5, ( C 5- H 7), C 1 7 3.98 ( C 1- H 2), C 1- C 4, ( C 4- C 5), C 5 8 3.61 ( C 1-Cl 3), C 1- C 4, ( C 4- C 5), Cl 3 9 3.61 ( C 1- C 4), C 4- C 5, ( C 5-Cl 6), Cl 6 10 3.02 ( C 1- C 4), ( C 4- C 5), C 1, C 4 11 3.02 ( C 1- C 4), ( C 4- C 5), C 4, C 5 12 0.45 ( C 1- C 4), C 4- C 5, ( C 5- H 7), H 7 13 0.45 ( C 1- H 2), C 1- C 4, ( C 4- C 5), H 2 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1186 0.9558 0.9731 1.8817 0.0000 0.0000 0.0000 c --- 0.6935 0.8394 1.7809 0.0000 0.0000 0.0000 i --- 0.2623 0.1337 0.1008 0.0000 0.0000 0.0000 2. H t 0.9558 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6935 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2623 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.9731 0.0000 2.9782 0.0000 0.0000 0.0000 0.0000 c 0.8394 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.1337 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. C t 1.8817 0.0000 0.0000 0.1762 1.8817 0.0000 0.0000 c 1.7809 0.0000 0.0000 --- 1.7809 0.0000 0.0000 i 0.1008 0.0000 0.0000 --- 0.1008 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8817 0.1186 0.9731 0.9558 c 0.0000 0.0000 0.0000 1.7809 --- 0.8394 0.6935 i 0.0000 0.0000 0.0000 0.1008 --- 0.1337 0.2623 6. Cl t 0.0000 0.0000 0.0000 0.0000 0.9731 2.9782 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8394 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1337 --- 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9558 0.0000 0.0045 c 0.0000 0.0000 0.0000 0.0000 0.6935 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2623 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8106 3.3138 0.4968 7.8584 2. H 0.9558 0.6935 0.2623 1.9205 3. Cl 0.9731 0.8394 0.1337 7.9026 4. C 3.7635 3.5619 0.2016 7.8794 5. C 3.8106 3.3138 0.4968 7.8584 6. Cl 0.9731 0.8394 0.1337 7.9026 7. H 0.9558 0.6935 0.2623 1.9205 $NRTSTR STR ! Wgt=56.56%; rhoNL=0.45314; D(0)=0.07225 LONE 3 3 6 3 END BOND S 1 2 S 1 3 D 1 4 D 4 5 S 5 6 S 5 7 END END STR ! Wgt=5.79%; rhoNL=1.34288; D(0)=0.12429 LONE 3 2 4 1 6 3 END BOND S 1 2 D 1 3 S 1 4 D 4 5 S 5 6 S 5 7 END END STR ! Wgt=5.79%; rhoNL=1.34288; D(0)=0.12429 LONE 3 3 4 1 6 2 END BOND S 1 2 S 1 3 D 1 4 S 4 5 D 5 6 S 5 7 END END STR ! Wgt=4.87%; rhoNL=2.10605; D(0)=0.15562 LONE 3 3 5 1 6 3 END BOND S 1 2 T 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=4.87%; rhoNL=2.10605; D(0)=0.15562 LONE 1 1 3 3 6 3 END BOND S 1 2 S 1 3 S 1 4 T 4 5 S 5 7 END END STR ! Wgt=3.98%; rhoNL=1.94517; D(0)=0.14957 LONE 1 1 3 3 6 3 END BOND S 1 2 S 1 3 S 1 4 T 4 5 S 5 6 END END STR ! Wgt=3.98%; rhoNL=1.94517; D(0)=0.14957 LONE 3 3 5 1 6 3 END BOND S 1 3 T 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=3.61%; rhoNL=2.07435; D(0)=0.15445 LONE 3 4 6 3 END BOND S 1 2 T 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=3.61%; rhoNL=2.07435; D(0)=0.15445 LONE 3 3 6 4 END BOND S 1 2 S 1 3 S 1 4 T 4 5 S 5 7 END END STR ! Wgt=3.02%; rhoNL=2.27535; D(0)=0.16176 LONE 1 1 3 3 4 1 6 3 END BOND S 1 2 S 1 3 S 1 4 S 4 5 S 5 6 S 5 7 END END STR ! Wgt=3.02%; rhoNL=2.27535; D(0)=0.16176 LONE 3 3 4 1 5 1 6 3 END BOND S 1 2 S 1 3 S 1 4 S 4 5 S 5 6 S 5 7 END END $END NBO analysis completed in 0.82 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51280711 words (391.24 MB) Maximum scratch memory used by G16NBO was 20144 words (0.15 MB) Opening RunExU unformatted file "/scratch/webmo-13362/529830/Gau-5365.EUF" Read unf file /scratch/webmo-13362/529830/Gau-5365.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H2Cl2 (S)-1,3-dichloroallene NAtoms= 7 NBasis= 87 NBsUse= 87 ICharg= 0 Multip= 1 NE= 54 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= 7 LenBuf= 4000 NRI=1 N= 7 Recovered energy= -1035.84273914 dipole= -0.000000000000 0.000000000000 0.627412609231 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H2Cl2\BESSELMAN\08-Oct-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C3H2Cl2 (S)-1,3-dichloroallene\\0,1\C,0,0.,0.,0.\H,0,0.637089,0.60104 1,0.640462\Cl,0,-1.040179,0.973457,-1.02994\C,0,0.,-1.303026,-0.009549 \C,0,0.,-2.606052,0.\Cl,0,1.040179,-3.579509,-1.02994\H,0,-0.637089,-3 .207093,0.640462\\Version=ES64L-G16RevC.01\State=1-A\HF=-1035.8427391\ RMSD=2.842e-09\Dipole=0.,0.,0.6274126\Quadrupole=-0.6151689,-0.2919592 ,0.9071281,2.3780151,0.,0.\PG=C02 [C2(C1),X(C2H2Cl2)]\\@ The archive entry for this job was punched. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 8 14:35:24 2020.