Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623030/Gau-1448.inp" -scrdir="/scratch/webmo-13362/623030/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1449. 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 3-Jul-2021 ****************************************** %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; -------------------- CCl2 dichlorocarbene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.75272 B2 1.75272 A1 109.31948 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.752716 3 17 0 1.654018 0.000000 -0.579860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.752716 0.000000 3 Cl 1.752716 2.859490 0.000000 Stoichiometry CCl2 Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.861751 2 17 0 -0.000000 1.429745 -0.152074 3 17 0 -0.000000 -1.429745 -0.152074 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0045474 3.5349937 3.2925356 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 0.2518010000D+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 **** 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 **** There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 115.0737076078 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=11549850. 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) = -958.383069683 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59147-101.59146 -10.34528 -9.50918 -9.50916 Alpha occ. eigenvalues -- -7.27152 -7.27149 -7.26563 -7.26562 -7.26208 Alpha occ. eigenvalues -- -7.26208 -0.93407 -0.85986 -0.61288 -0.47047 Alpha occ. eigenvalues -- -0.41494 -0.41390 -0.35704 -0.33584 -0.27045 Alpha virt. eigenvalues -- -0.13055 -0.01492 0.04195 0.29462 0.36843 Alpha virt. eigenvalues -- 0.39724 0.39994 0.40444 0.42620 0.45163 Alpha virt. eigenvalues -- 0.47955 0.54130 0.54528 0.63532 0.75587 Alpha virt. eigenvalues -- 0.77029 0.81410 0.81860 0.82759 0.83904 Alpha virt. eigenvalues -- 0.87818 0.94655 0.95668 1.03952 1.05345 Alpha virt. eigenvalues -- 1.71220 1.73264 1.77196 2.02731 2.15800 Alpha virt. eigenvalues -- 3.87194 4.23455 4.25910 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.59147-101.59146 -10.34528 -9.50918 -9.50916 1 1 C 1S 0.00000 -0.00000 0.99308 0.00000 -0.00016 2 2S 0.00000 0.00014 0.04746 0.00000 0.00048 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00009 0.00000 0.00000 -0.00079 0.00000 5 2PZ 0.00000 -0.00004 -0.00299 0.00000 0.00032 6 3S 0.00000 0.00001 -0.01153 0.00000 0.00185 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00010 0.00000 0.00000 0.00223 0.00000 9 3PZ 0.00000 -0.00009 0.00379 0.00000 0.00052 10 4XX 0.00000 -0.00003 -0.00904 0.00000 -0.00001 11 4YY 0.00000 -0.00005 -0.00903 0.00000 -0.00105 12 4ZZ 0.00000 -0.00003 -0.00908 0.00000 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00005 0.00000 0.00000 0.00059 0.00000 16 2 Cl 1S 0.70428 0.70428 -0.00001 -0.20128 -0.20129 17 2S 0.01072 0.01073 -0.00001 0.72289 0.72273 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00002 -0.00003 -0.00003 -0.00262 -0.00264 20 2PZ 0.00001 0.00002 0.00004 0.00153 0.00149 21 3S -0.01491 -0.01484 0.00022 0.05284 0.05223 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00001 0.00004 -0.00004 -0.00080 -0.00058 24 3PZ 0.00000 -0.00002 -0.00008 0.00025 0.00041 25 4S 0.00123 0.00105 0.00307 -0.01129 -0.00827 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.00008 0.00002 -0.00167 0.00225 0.00019 28 4PZ 0.00002 0.00001 0.00087 -0.00082 -0.00060 29 5XX 0.00535 0.00534 -0.00013 -0.01148 -0.01188 30 5YY 0.00537 0.00532 -0.00027 -0.01154 -0.01143 31 5ZZ 0.00535 0.00535 -0.00037 -0.01155 -0.01187 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ -0.00000 0.00000 0.00018 -0.00022 -0.00027 35 3 Cl 1S -0.70428 0.70428 -0.00001 0.20128 -0.20129 36 2S -0.01072 0.01073 -0.00001 -0.72289 0.72273 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00002 0.00003 0.00003 -0.00262 0.00264 39 2PZ -0.00001 0.00002 0.00004 -0.00153 0.00149 40 3S 0.01491 -0.01484 0.00022 -0.05284 0.05223 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00001 -0.00004 0.00004 -0.00080 0.00058 43 3PZ -0.00000 -0.00002 -0.00008 -0.00025 0.00041 44 4S -0.00123 0.00105 0.00307 0.01129 -0.00827 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY -0.00008 -0.00002 0.00167 0.00225 -0.00019 47 4PZ -0.00002 0.00001 0.00087 0.00082 -0.00060 48 5XX -0.00535 0.00534 -0.00013 0.01148 -0.01188 49 5YY -0.00537 0.00532 -0.00027 0.01154 -0.01143 50 5ZZ -0.00535 0.00535 -0.00037 0.01155 -0.01187 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ -0.00000 -0.00000 -0.00018 -0.00022 0.00027 6 7 8 9 10 (A1)--O (B2)--O (A2)--O (B1)--O (B2)--O Eigenvalues -- -7.27152 -7.27149 -7.26563 -7.26562 -7.26208 1 1 C 1S -0.00004 0.00000 0.00000 0.00000 0.00000 2 2S -0.00229 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00035 0.00000 4 2PY 0.00000 0.00130 0.00000 0.00000 -0.00029 5 2PZ -0.00066 0.00000 0.00000 0.00000 0.00000 6 3S 0.00153 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00119 0.00000 8 3PY 0.00000 0.00062 0.00000 0.00000 0.00008 9 3PZ -0.00267 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00050 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00221 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00106 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00038 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00029 0.00000 15 4YZ 0.00000 -0.00190 0.00000 0.00000 0.00003 16 2 Cl 1S -0.00092 -0.00093 0.00000 0.00000 -0.00006 17 2S 0.00345 0.00331 0.00000 0.00000 0.00009 18 2PX 0.00000 0.00000 0.70075 0.70080 0.00000 19 2PY 0.59033 0.58997 0.00000 0.00000 0.37775 20 2PZ -0.37689 -0.37756 0.00000 0.00000 0.59029 21 3S 0.00035 -0.00012 0.00000 0.00000 -0.00039 22 3PX 0.00000 0.00000 0.02022 0.01999 0.00000 23 3PY 0.01818 0.01797 0.00000 0.00000 0.01091 24 3PZ -0.01148 -0.01143 0.00000 0.00000 0.01686 25 4S -0.00161 0.00117 0.00000 0.00000 0.00141 26 4PX 0.00000 0.00000 -0.00582 -0.00540 0.00000 27 4PY -0.00382 -0.00588 0.00000 0.00000 -0.00403 28 4PZ 0.00297 0.00293 0.00000 0.00000 -0.00484 29 5XX 0.00015 -0.00012 0.00000 0.00000 -0.00023 30 5YY -0.00101 -0.00059 0.00000 0.00000 -0.00011 31 5ZZ -0.00009 -0.00050 0.00000 0.00000 -0.00005 32 5XY 0.00000 0.00000 -0.00012 -0.00019 0.00000 33 5XZ 0.00000 0.00000 0.00012 0.00005 0.00000 34 5YZ 0.00063 0.00062 0.00000 0.00000 -0.00007 35 3 Cl 1S -0.00092 0.00093 0.00000 0.00000 0.00006 36 2S 0.00345 -0.00331 0.00000 0.00000 -0.00009 37 2PX 0.00000 0.00000 -0.70075 0.70080 0.00000 38 2PY -0.59033 0.58997 0.00000 0.00000 0.37775 39 2PZ -0.37689 0.37756 0.00000 0.00000 -0.59029 40 3S 0.00035 0.00012 0.00000 0.00000 0.00039 41 3PX 0.00000 0.00000 -0.02022 0.01999 0.00000 42 3PY -0.01818 0.01797 0.00000 0.00000 0.01091 43 3PZ -0.01148 0.01143 0.00000 0.00000 -0.01686 44 4S -0.00161 -0.00117 0.00000 0.00000 -0.00141 45 4PX 0.00000 0.00000 0.00582 -0.00540 0.00000 46 4PY 0.00382 -0.00588 0.00000 0.00000 -0.00403 47 4PZ 0.00297 -0.00293 0.00000 0.00000 0.00484 48 5XX 0.00015 0.00012 0.00000 0.00000 0.00023 49 5YY -0.00101 0.00059 0.00000 0.00000 0.00011 50 5ZZ -0.00009 0.00050 0.00000 0.00000 0.00005 51 5XY 0.00000 0.00000 -0.00012 0.00019 0.00000 52 5XZ 0.00000 0.00000 -0.00012 0.00005 0.00000 53 5YZ -0.00063 0.00062 0.00000 0.00000 -0.00007 11 12 13 14 15 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -7.26208 -0.93407 -0.85986 -0.61288 -0.47047 1 1 C 1S -0.00012 -0.10540 0.00000 -0.15603 0.00000 2 2S -0.00036 0.21270 0.00000 0.33728 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.14540 0.00000 0.35549 5 2PZ -0.00003 -0.11478 0.00000 -0.09692 0.00000 6 3S 0.00264 0.17840 0.00000 0.39988 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.02073 0.00000 0.12663 9 3PZ -0.00027 -0.04602 0.00000 -0.05899 0.00000 10 4XX -0.00031 -0.01439 0.00000 -0.01335 0.00000 11 4YY -0.00069 0.00790 0.00000 -0.00057 0.00000 12 4ZZ 0.00022 0.00500 0.00000 -0.00209 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02185 0.00000 -0.03200 16 2 Cl 1S -0.00004 0.05007 0.05957 -0.03419 -0.01333 17 2S 0.00023 -0.22430 -0.26718 0.15490 0.06263 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.37708 0.03872 0.01631 0.09703 0.11836 20 2PZ 0.59074 -0.02001 -0.01562 -0.06237 -0.13094 21 3S 0.00018 0.44766 0.54306 -0.32958 -0.12813 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.01083 -0.09016 -0.04108 -0.23694 -0.30172 24 3PZ 0.01670 0.04688 0.03848 0.15227 0.33326 25 4S -0.00129 0.13120 0.20791 -0.22289 -0.12326 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.00219 0.00068 -0.00743 -0.04023 -0.09721 28 4PZ -0.00465 -0.00288 0.00377 0.02813 0.11173 29 5XX 0.00013 -0.01211 -0.00919 -0.00906 -0.01054 30 5YY -0.00027 0.01503 0.00260 0.02655 0.01414 31 5ZZ 0.00029 -0.00521 -0.00341 0.00556 0.01416 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ -0.00012 -0.01833 -0.01479 -0.02492 -0.03081 35 3 Cl 1S -0.00004 0.05007 -0.05957 -0.03419 0.01333 36 2S 0.00023 -0.22430 0.26718 0.15490 -0.06263 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.37708 -0.03872 0.01631 -0.09703 0.11836 39 2PZ 0.59074 -0.02001 0.01562 -0.06237 0.13094 40 3S 0.00018 0.44766 -0.54306 -0.32958 0.12813 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.01083 0.09016 -0.04108 0.23694 -0.30172 43 3PZ 0.01670 0.04688 -0.03848 0.15227 -0.33326 44 4S -0.00129 0.13120 -0.20791 -0.22289 0.12326 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00219 -0.00068 -0.00743 0.04023 -0.09721 47 4PZ -0.00465 -0.00288 -0.00377 0.02813 -0.11173 48 5XX 0.00013 -0.01211 0.00919 -0.00906 0.01054 49 5YY -0.00027 0.01503 -0.00260 0.02655 -0.01414 50 5ZZ 0.00029 -0.00521 0.00341 0.00556 -0.01416 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00012 0.01833 -0.01479 0.02492 -0.03081 16 17 18 19 20 (B1)--O (A1)--O (A2)--O (B2)--O (A1)--O Eigenvalues -- -0.41494 -0.41390 -0.35704 -0.33584 -0.27045 1 1 C 1S 0.00000 -0.05663 0.00000 0.00000 -0.12010 2 2S 0.00000 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27 4PY 0.00000 0.16115 28 4PZ -0.00000 -0.00000 0.23970 29 5XX 0.00000 0.00000 0.00000 0.00156 30 5YY 0.00000 0.00000 0.00000 -0.00018 0.00475 31 5ZZ 0.00000 0.00000 0.00000 0.00016 -0.00012 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 34 5YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 35 3 Cl 1S -0.00000 -0.00001 0.00000 0.00000 -0.00000 36 2S 0.00000 0.00022 -0.00000 -0.00000 0.00000 37 2PX 0.00006 0.00000 0.00000 -0.00000 0.00000 38 2PY 0.00000 0.00050 -0.00000 0.00000 -0.00000 39 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 40 3S 0.00000 -0.00258 0.00000 0.00000 -0.00000 41 3PX -0.00282 -0.00000 -0.00000 0.00000 -0.00000 42 3PY 0.00000 -0.01820 0.00000 -0.00000 0.00013 43 3PZ -0.00000 -0.00000 0.00158 -0.00000 -0.00000 44 4S -0.00000 -0.00193 0.00000 0.00004 -0.00030 45 4PX -0.00816 -0.00000 -0.00000 -0.00000 -0.00000 46 4PY 0.00000 -0.02693 0.00000 0.00002 0.00042 47 4PZ -0.00000 -0.00000 0.00575 -0.00000 -0.00000 48 5XX 0.00000 0.00002 0.00000 0.00000 -0.00000 49 5YY 0.00000 0.00042 0.00000 -0.00000 0.00001 50 5ZZ 0.00000 -0.00050 -0.00000 0.00000 -0.00000 51 5XY 0.00012 0.00000 -0.00000 0.00000 0.00000 52 5XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 5YZ 0.00000 0.00000 -0.00005 -0.00000 -0.00000 31 32 33 34 35 31 5ZZ 0.00254 32 5XY -0.00000 0.00147 33 5XZ -0.00000 0.00000 0.00050 34 5YZ -0.00000 -0.00000 0.00000 0.00472 35 3 Cl 1S -0.00000 0.00000 0.00000 -0.00000 2.16099 36 2S 0.00000 -0.00000 -0.00000 0.00000 -0.16531 37 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 38 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00000 0.00000 0.00000 -0.00000 0.00059 41 3PX -0.00000 0.00001 0.00000 0.00000 0.00000 42 3PY -0.00002 0.00000 0.00000 -0.00000 0.00000 43 3PZ -0.00000 -0.00000 -0.00000 -0.00001 0.00000 44 4S 0.00004 -0.00000 0.00000 -0.00000 0.00230 45 4PX -0.00000 0.00012 0.00000 0.00000 0.00000 46 4PY -0.00050 0.00000 0.00000 -0.00000 0.00000 47 4PZ 0.00000 -0.00000 -0.00000 -0.00005 0.00000 48 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 49 5YY -0.00000 0.00000 0.00000 0.00000 0.00006 50 5ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00006 51 5XY -0.00000 0.00000 0.00000 -0.00000 0.00000 52 5XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 53 5YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 36 37 38 39 40 36 2S 2.39094 37 2PX 0.00000 2.11213 38 2PY 0.00000 0.00000 2.09717 39 2PZ 0.00000 0.00000 0.00000 2.11874 40 3S -0.15535 0.00000 0.00000 0.00000 1.26858 41 3PX 0.00000 -0.10501 -0.00000 -0.00000 0.00000 42 3PY 0.00000 -0.00000 -0.09236 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 -0.11120 0.00000 44 4S -0.07227 0.00000 0.00000 0.00000 0.42889 45 4PX 0.00000 -0.01479 -0.00000 -0.00000 0.00000 46 4PY 0.00000 -0.00000 -0.01104 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 -0.01443 0.00000 48 5XX -0.00423 0.00000 0.00000 0.00000 -0.01024 49 5YY -0.00486 0.00000 0.00000 0.00000 -0.00372 50 5ZZ -0.00392 0.00000 0.00000 0.00000 -0.01473 51 5XY -0.00000 0.00000 0.00000 0.00000 -0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.97370 42 3PY 0.00000 0.87819 43 3PZ -0.00000 0.00000 1.02924 44 4S 0.00000 0.00000 0.00000 0.25224 45 4PX 0.30645 0.00000 0.00000 0.00000 0.24889 46 4PY 0.00000 0.22238 0.00000 0.00000 0.00000 47 4PZ -0.00000 0.00000 0.30115 0.00000 -0.00000 48 5XX 0.00000 0.00000 0.00000 0.00011 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.00668 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.00437 0.00000 51 5XY 0.00000 0.00000 0.00000 -0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.16115 47 4PZ 0.00000 0.23970 48 5XX 0.00000 0.00000 0.00156 49 5YY 0.00000 0.00000 -0.00018 0.00475 50 5ZZ 0.00000 0.00000 0.00016 -0.00012 0.00254 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 5XY 0.00147 52 5XZ 0.00000 0.00050 53 5YZ -0.00000 0.00000 0.00472 Gross orbital populations: 1 1 1 C 1S 1.99349 2 2S 0.89067 3 2PX 0.22727 4 2PY 0.52506 5 2PZ 0.69347 6 3S 1.06261 7 3PX 0.20063 8 3PY 0.14949 9 3PZ 0.39454 10 4XX -0.01747 11 4YY 0.00569 12 4ZZ -0.02269 13 4XY 0.00594 14 4XZ 0.00478 15 4YZ 0.01999 16 2 Cl 1S 1.99866 17 2S 1.98797 18 2PX 1.99145 19 2PY 1.99008 20 2PZ 1.99173 21 3S 1.48597 22 3PX 1.20979 23 3PY 1.11732 24 3PZ 1.25970 25 4S 0.50885 26 4PX 0.57524 27 4PY 0.34232 28 4PZ 0.48596 29 5XX -0.01651 30 5YY 0.00195 31 5ZZ -0.01604 32 5XY 0.00312 33 5XZ 0.00109 34 5YZ 0.01461 35 3 Cl 1S 1.99866 36 2S 1.98797 37 2PX 1.99145 38 2PY 1.99008 39 2PZ 1.99173 40 3S 1.48597 41 3PX 1.20979 42 3PY 1.11732 43 3PZ 1.25970 44 4S 0.50885 45 4PX 0.57524 46 4PY 0.34232 47 4PZ 0.48596 48 5XX -0.01651 49 5YY 0.00195 50 5ZZ -0.01604 51 5XY 0.00312 52 5XZ 0.00109 53 5YZ 0.01461 Condensed to atoms (all electrons): 1 2 3 1 C 5.867264 0.133106 0.133106 2 Cl 0.133106 16.881976 -0.081820 3 Cl 0.133106 -0.081820 16.881976 Mulliken charges: 1 1 C -0.133476 2 Cl 0.066738 3 Cl 0.066738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133476 2 Cl 0.066738 3 Cl 0.066738 Electronic spatial extent (au): = 335.2674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.9682 Tot= 0.9682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5401 YY= -29.5802 ZZ= -32.8161 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1053 YY= 1.0653 ZZ= -2.1706 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.4841 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9395 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.4795 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1816 YYYY= -319.6675 ZZZZ= -72.0335 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -60.6070 XXZZ= -15.6746 YYZZ= -64.2485 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.150737076078D+02 E-N=-2.505237279360D+03 KE= 9.553597919248D+02 Symmetry A1 KE= 4.493080217805D+02 Symmetry A2 KE= 4.596783510741D+01 Symmetry B1 KE= 4.494790829265D+01 Symmetry B2 KE= 4.151360267443D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.591467 136.906708 2 (A1)--O -101.591464 136.907175 3 (A1)--O -10.345275 15.894015 4 (B2)--O -9.509180 21.546519 5 (A1)--O -9.509162 21.547106 6 (A1)--O -7.271516 20.533866 7 (B2)--O -7.271494 20.536668 8 (A2)--O -7.265633 20.551353 9 (B1)--O -7.265621 20.553327 10 (B2)--O -7.262077 20.554263 11 (A1)--O -7.262076 20.555035 12 (A1)--O -0.934068 2.579121 13 (B2)--O -0.859859 3.168352 14 (A1)--O -0.612876 2.544205 15 (B2)--O -0.470471 2.269770 16 (B1)--O -0.414940 1.920627 17 (A1)--O -0.413899 1.948189 18 (A2)--O -0.357041 2.432564 19 (B2)--O -0.335841 2.585734 20 (A1)--O -0.270449 2.145299 21 (B1)--V -0.130554 1.727787 22 (A1)--V -0.014916 2.243407 23 (B2)--V 0.041947 2.184488 24 (A1)--V 0.294621 2.190197 25 (B2)--V 0.368425 2.495880 26 (B1)--V 0.397239 2.623404 27 (A1)--V 0.399937 2.782315 28 (B2)--V 0.404445 2.301520 29 (A1)--V 0.426205 2.675465 30 (A2)--V 0.451634 2.668884 31 (B2)--V 0.479547 2.311653 32 (A1)--V 0.541300 2.058504 33 (B1)--V 0.545277 2.192242 34 (B2)--V 0.635319 2.364967 35 (A2)--V 0.755872 2.540982 36 (A1)--V 0.770291 2.285382 37 (A1)--V 0.814101 2.593005 38 (B1)--V 0.818601 2.600999 39 (A2)--V 0.827587 2.632211 40 (B2)--V 0.839044 2.655635 41 (B1)--V 0.878180 2.546341 42 (B2)--V 0.946553 2.644772 43 (A1)--V 0.956677 2.704247 44 (B2)--V 1.039519 2.979313 45 (A1)--V 1.053454 2.547316 46 (B1)--V 1.712202 2.965734 47 (A2)--V 1.732643 3.031447 48 (A1)--V 1.771958 3.105002 49 (A1)--V 2.027308 3.689772 50 (B2)--V 2.157998 3.964778 51 (A1)--V 3.871936 10.867430 52 (B2)--V 4.234549 14.888169 53 (A1)--V 4.259105 13.973173 Total kinetic energy from orbitals= 9.553597919248D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/623030/Gau-1449.EIn" output file "/scratch/webmo-13362/623030/Gau-1449.EOu" message file "/scratch/webmo-13362/623030/Gau-1449.EMs" fchk file "/scratch/webmo-13362/623030/Gau-1449.EFC" mat. el file "/scratch/webmo-13362/623030/Gau-1449.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/623030/Gau-1449.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 14 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 14 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 14 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 45 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 45 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 45 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 42 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 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 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 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 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 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 9 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 1431 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1431 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1431 length 1431 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1431 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 2809 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4293 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 53 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 2809 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1431 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1431 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1431 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1431 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: CCl2 dichlorocarbene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.34481 2 C 1 s Val( 2s) 1.71702 -0.48461 3 C 1 s Ryd( 3s) 0.00798 0.97452 4 C 1 s Ryd( 4s) 0.00000 3.85583 5 C 1 px Val( 2p) 0.45612 -0.18364 6 C 1 px Ryd( 3p) 0.00065 0.54539 7 C 1 py Val( 2p) 0.73035 -0.15057 8 C 1 py Ryd( 3p) 0.00890 0.60163 9 C 1 pz Val( 2p) 1.14274 -0.19334 10 C 1 pz Ryd( 3p) 0.00329 0.57818 11 C 1 dxy Ryd( 3d) 0.00104 1.65090 12 C 1 dxz Ryd( 3d) 0.00155 1.65189 13 C 1 dyz Ryd( 3d) 0.00493 1.95336 14 C 1 dx2y2 Ryd( 3d) 0.00182 1.82355 15 C 1 dz2 Ryd( 3d) 0.00301 1.66645 16 Cl 2 s Cor( 1s) 2.00000 -101.55201 17 Cl 2 s Cor( 2s) 2.00000 -9.54829 18 Cl 2 s Val( 3s) 1.87061 -0.77486 19 Cl 2 s Ryd( 4s) 0.00508 0.45486 20 Cl 2 s Ryd( 5s) 0.00000 4.19900 21 Cl 2 px Cor( 2p) 2.00000 -7.26560 22 Cl 2 px Val( 3p) 1.76779 -0.35195 23 Cl 2 px Ryd( 4p) 0.00049 0.43987 24 Cl 2 py Cor( 2p) 1.99999 -7.26874 25 Cl 2 py Val( 3p) 1.52812 -0.33163 26 Cl 2 py Ryd( 4p) 0.00380 0.44596 27 Cl 2 pz Cor( 2p) 2.00000 -7.26478 28 Cl 2 pz Val( 3p) 1.77033 -0.33840 29 Cl 2 pz Ryd( 4p) 0.00237 0.44752 30 Cl 2 dxy Ryd( 3d) 0.00152 0.84727 31 Cl 2 dxz Ryd( 3d) 0.00053 0.84086 32 Cl 2 dyz Ryd( 3d) 0.00529 1.00111 33 Cl 2 dx2y2 Ryd( 3d) 0.00274 0.92075 34 Cl 2 dz2 Ryd( 3d) 0.00164 0.87349 35 Cl 3 s Cor( 1s) 2.00000 -101.55201 36 Cl 3 s Cor( 2s) 2.00000 -9.54829 37 Cl 3 s Val( 3s) 1.87061 -0.77486 38 Cl 3 s Ryd( 4s) 0.00508 0.45486 39 Cl 3 s Ryd( 5s) 0.00000 4.19900 40 Cl 3 px Cor( 2p) 2.00000 -7.26560 41 Cl 3 px Val( 3p) 1.76779 -0.35195 42 Cl 3 px Ryd( 4p) 0.00049 0.43987 43 Cl 3 py Cor( 2p) 1.99999 -7.26874 44 Cl 3 py Val( 3p) 1.52812 -0.33163 45 Cl 3 py Ryd( 4p) 0.00380 0.44596 46 Cl 3 pz Cor( 2p) 2.00000 -7.26478 47 Cl 3 pz Val( 3p) 1.77033 -0.33840 48 Cl 3 pz Ryd( 4p) 0.00237 0.44752 49 Cl 3 dxy Ryd( 3d) 0.00152 0.84727 50 Cl 3 dxz Ryd( 3d) 0.00053 0.84086 51 Cl 3 dyz Ryd( 3d) 0.00529 1.00111 52 Cl 3 dx2y2 Ryd( 3d) 0.00274 0.92075 53 Cl 3 dz2 Ryd( 3d) 0.00164 0.87349 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.07939 1.99999 4.04623 0.03317 6.07939 Cl 2 0.03969 9.99998 6.93686 0.02347 16.96031 Cl 3 0.03969 9.99998 6.93686 0.02347 16.96031 ==================================================================== * Total * 0.00000 21.99996 17.91994 0.08010 40.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 17.91994 ( 99.5552% of 18) Natural Minimal Basis 39.91990 ( 99.7997% of 40) Natural Rydberg Basis 0.08010 ( 0.2003% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.72)2p( 2.33)3s( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3s( 1.87)3p( 5.07)4s( 0.01)3d( 0.01)4p( 0.01) Cl 3 [core]3s( 1.87)3p( 5.07)4s( 0.01)3d( 0.01)4p( 0.01) 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 39.66536 0.33464 11 3 0 6 1 1 2 2 1.76 39.43569 0.56431 11 2 0 7 0 1 3 2 1.90 39.66536 0.33464 11 3 0 6 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 17.66540 ( 98.141% of 18) ================== ============================= Total Lewis 39.66536 ( 99.163% of 40) ----------------------------------------------------- Valence non-Lewis 0.30516 ( 0.763% of 40) Rydberg non-Lewis 0.02948 ( 0.074% of 40) ================== ============================= Total non-Lewis 0.33464 ( 0.837% of 40) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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 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 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 2 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 2 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 2 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 2 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)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 8. (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 9. (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 10. (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 11. (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 12. (1.99393) LP ( 1) C 1 s( 75.36%)p 0.33( 24.59%)d 0.00( 0.06%) 0.0000 0.8679 0.0194 -0.0002 0.0000 0.0000 0.0000 0.0000 0.4952 -0.0256 0.0000 0.0000 0.0000 -0.0042 -0.0231 13. (1.99659) LP ( 1)Cl 2 s( 79.29%)p 0.26( 20.70%)d 0.00( 0.01%) 0.0000 0.0000 0.8903 0.0151 0.0001 0.0000 0.0000 0.0000 0.0000 0.1915 -0.0116 0.0000 -0.4125 0.0019 0.0000 0.0000 0.0086 0.0059 -0.0032 14. (1.96070) LP ( 2)Cl 2 s( 4.69%)p20.34( 95.29%)d 0.00( 0.02%) 0.0000 0.0000 0.2164 -0.0045 0.0002 0.0000 0.0000 0.0000 0.0000 0.6194 0.0115 0.0000 0.7543 0.0148 0.0000 0.0000 -0.0035 0.0096 0.0109 15. (1.76972) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0162 0.0000 0.0000 0.0000 16. (1.99659) LP ( 1)Cl 3 s( 79.29%)p 0.26( 20.70%)d 0.00( 0.01%) 0.0000 0.0000 0.8903 0.0151 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1915 0.0116 0.0000 -0.4125 0.0019 0.0000 0.0000 -0.0086 0.0059 -0.0032 17. (1.96070) LP ( 2)Cl 3 s( 4.69%)p20.34( 95.29%)d 0.00( 0.02%) 0.0000 0.0000 0.2164 -0.0045 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6194 -0.0115 0.0000 0.7543 0.0148 0.0000 0.0000 0.0035 0.0096 0.0109 18. (1.99388) BD ( 1) C 1-Cl 2 ( 39.29%) 0.6269* C 1 s( 12.61%)p 6.89( 86.92%)d 0.04( 0.46%) 0.0000 0.3502 -0.0592 0.0004 0.0000 0.0000 0.7028 0.0522 -0.6104 0.0036 0.0000 0.0000 -0.0575 -0.0273 0.0236 ( 60.71%) 0.7791*Cl 2 s( 16.28%)p 5.11( 83.24%)d 0.03( 0.48%) 0.0000 0.0000 0.3999 -0.0535 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.7570 0.0418 0.0000 0.5069 -0.0264 0.0000 0.0000 -0.0529 -0.0441 -0.0104 19. (1.99939) BD ( 1) C 1-Cl 3 ( 12.97%) 0.3601* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0375 0.0000 0.0000 0.0000 0.0000 -0.0417 -0.0581 0.0000 0.0000 0.0000 ( 87.03%) 0.9329*Cl 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0170 0.0000 0.0000 0.0000 20. (1.99388) BD ( 2) C 1-Cl 3 ( 39.29%) 0.6269* C 1 s( 12.61%)p 6.89( 86.92%)d 0.04( 0.46%) 0.0000 0.3502 -0.0592 0.0004 0.0000 0.0000 -0.7028 -0.0522 -0.6104 0.0036 0.0000 0.0000 0.0575 -0.0273 0.0236 ( 60.71%) 0.7791*Cl 3 s( 16.28%)p 5.11( 83.24%)d 0.03( 0.48%) 0.0000 0.0000 0.3999 -0.0535 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7570 -0.0418 0.0000 0.5069 -0.0264 0.0000 0.0000 0.0529 -0.0441 -0.0104 ---------------- non-Lewis ---------------------------------------------------- 21. (0.03866) BD*( 1) C 1-Cl 2 ( 60.71%) 0.7791* C 1 s( 12.61%)p 6.89( 86.92%)d 0.04( 0.46%) 0.0000 0.3502 -0.0592 0.0004 0.0000 0.0000 0.7028 0.0522 -0.6104 0.0036 0.0000 0.0000 -0.0575 -0.0273 0.0236 ( 39.29%) -0.6269*Cl 2 s( 16.28%)p 5.11( 83.24%)d 0.03( 0.48%) 0.0000 0.0000 0.3999 -0.0535 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.7570 0.0418 0.0000 0.5069 -0.0264 0.0000 0.0000 -0.0529 -0.0441 -0.0104 22. (0.22784) BD*( 1) C 1-Cl 3 ( 87.03%) 0.9329* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0375 0.0000 0.0000 0.0000 0.0000 -0.0417 -0.0581 0.0000 0.0000 0.0000 ( 12.97%) -0.3601*Cl 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0170 0.0000 0.0000 0.0000 23. (0.03866) BD*( 2) C 1-Cl 3 ( 60.71%) 0.7791* C 1 s( 12.61%)p 6.89( 86.92%)d 0.04( 0.46%) 0.0000 0.3502 -0.0592 0.0004 0.0000 0.0000 -0.7028 -0.0522 -0.6104 0.0036 0.0000 0.0000 0.0575 -0.0273 0.0236 ( 39.29%) -0.6269*Cl 3 s( 16.28%)p 5.11( 83.24%)d 0.03( 0.48%) 0.0000 0.0000 0.3999 -0.0535 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7570 -0.0418 0.0000 0.5069 -0.0264 0.0000 0.0000 0.0529 -0.0441 -0.0104 24. (0.00627) RY ( 1) C 1 s( 0.00%)p 1.00( 94.89%)d 0.05( 5.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0905 0.9699 0.0000 0.0000 0.0000 0.0000 -0.2262 0.0000 0.0000 25. (0.00381) RY ( 2) C 1 s( 51.02%)p 0.39( 20.13%)d 0.57( 28.85%) 0.0000 0.0370 0.7130 0.0213 0.0000 0.0000 0.0000 0.0000 -0.0499 0.4459 0.0000 0.0000 0.0000 0.4069 0.3505 26. (0.00183) RY ( 3) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0000 0.0416 -0.0016 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0024 0.0000 0.0000 0.0000 27. (0.00165) RY ( 4) C 1 s( 3.03%)p24.07( 72.84%)d 7.97( 24.13%) 0.0000 -0.0046 0.1738 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.8532 0.0000 0.0000 0.0000 0.2822 0.4021 28. (0.00048) RY ( 5) C 1 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0622 0.2322 0.0000 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 29. (0.00000) RY ( 6) C 1 s( 29.79%)p 0.00( 0.09%)d 2.35( 70.12%) 30. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 86.56%)d 0.16( 13.44%) 31. (0.00000) RY ( 8) C 1 s( 67.12%)p 0.02( 1.09%)d 0.47( 31.79%) 32. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 13.78%)d 6.26( 86.22%) 33. (0.00000) RY (10) C 1 s( 48.47%)p 0.14( 6.73%)d 0.92( 44.80%) 34. (0.00450) RY ( 1)Cl 2 s( 19.34%)p 1.39( 26.80%)d 2.78( 53.86%) 0.0000 0.0000 0.0012 0.4396 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.3030 0.0000 0.0097 -0.4195 0.0000 0.0000 -0.4942 0.1576 0.5192 35. (0.00240) RY ( 2)Cl 2 s( 20.77%)p 2.56( 53.13%)d 1.26( 26.10%) 0.0000 0.0000 0.0194 0.4550 -0.0162 0.0000 0.0000 0.0000 0.0000 -0.0692 -0.6522 0.0000 0.0596 0.3123 0.0000 0.0000 0.4352 0.2102 -0.1656 36. (0.00061) RY ( 3)Cl 2 s( 0.00%)p 1.00( 33.98%)d 1.94( 66.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.5827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7488 -0.3154 0.0000 0.0000 0.0000 37. (0.00019) RY ( 4)Cl 2 s( 18.55%)p 0.89( 16.59%)d 3.50( 64.85%) 0.0000 0.0000 -0.0056 0.4262 0.0622 0.0000 0.0000 0.0000 0.0000 0.0235 0.0408 0.0000 0.0065 -0.4046 0.0000 0.0000 0.1555 -0.7346 -0.2910 38. (0.00002) RY ( 5)Cl 2 s( 5.58%)p 1.95( 10.88%)d14.98( 83.54%) 39. (0.00000) RY ( 6)Cl 2 s( 77.31%)p 0.23( 17.70%)d 0.06( 4.99%) 40. (0.00000) RY ( 7)Cl 2 s( 0.00%)p 1.00( 1.52%)d64.94( 98.48%) 41. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 64.60%)d 0.55( 35.40%) 42. (0.00000) RY ( 9)Cl 2 s( 48.39%)p 0.85( 40.94%)d 0.22( 10.67%) 43. (0.00000) RY (10)Cl 2 s( 9.80%)p 3.54( 34.74%)d 5.66( 55.47%) 44. (0.00450) RY ( 1)Cl 3 s( 19.34%)p 1.39( 26.80%)d 2.78( 53.86%) 0.0000 0.0000 0.0012 0.4396 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0077 0.3030 0.0000 0.0097 -0.4195 0.0000 0.0000 0.4942 0.1576 0.5192 45. (0.00240) RY ( 2)Cl 3 s( 20.77%)p 2.56( 53.13%)d 1.26( 26.10%) 0.0000 0.0000 0.0194 0.4550 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0692 0.6522 0.0000 0.0596 0.3123 0.0000 0.0000 -0.4352 0.2102 -0.1656 46. (0.00062) RY ( 3)Cl 3 s( 0.00%)p 1.00( 33.99%)d 1.94( 66.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.5827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7488 0.3154 0.0000 0.0000 0.0000 47. (0.00019) RY ( 4)Cl 3 s( 18.55%)p 0.89( 16.59%)d 3.50( 64.85%) 0.0000 0.0000 -0.0056 0.4262 0.0622 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0408 0.0000 0.0065 -0.4046 0.0000 0.0000 -0.1555 -0.7346 -0.2910 48. (0.00002) RY ( 5)Cl 3 s( 5.58%)p 1.95( 10.88%)d14.98( 83.54%) 49. (0.00000) RY ( 6)Cl 3 s( 77.31%)p 0.23( 17.70%)d 0.06( 4.99%) 50. (0.00000) RY ( 7)Cl 3 s( 0.00%)p 1.00( 1.52%)d64.94( 98.48%) 51. (0.00000) RY ( 8)Cl 3 s( 0.00%)p 1.00( 64.60%)d 0.55( 35.40%) 52. (0.00000) RY ( 9)Cl 3 s( 48.39%)p 0.85( 40.94%)d 0.22( 10.67%) 53. (0.00000) RY (10)Cl 3 s( 9.80%)p 3.54( 34.74%)d 5.66( 55.47%) 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 =============================================================================== 14. LP ( 2)Cl 2 -- -- 36.9 90.0 -- -- -- -- 15. LP ( 3)Cl 2 -- -- 87.8 183.5 -- -- -- -- 17. LP ( 2)Cl 3 -- -- 36.9 270.0 -- -- -- -- 18. BD ( 1) C 1-Cl 2 125.3 90.0 129.8 90.0 4.5 57.4 270.0 2.8 19. BD ( 1) C 1-Cl 3 125.3 270.0 92.7 182.0 86.8 87.7 176.2 85.6 20. BD ( 2) C 1-Cl 3 125.3 270.0 129.8 270.0 4.5 57.4 90.0 2.8 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Cl 3:- C 1-:Cl 2 50.2/49.8 3.9969 19 15 20 21 15 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 12. LP ( 1) C 1 34. RY ( 1)Cl 2 0.97 1.13 0.030 12. LP ( 1) C 1 35. RY ( 2)Cl 2 1.19 0.88 0.029 12. LP ( 1) C 1 44. RY ( 1)Cl 3 0.97 1.13 0.030 12. LP ( 1) C 1 45. RY ( 2)Cl 3 1.19 0.88 0.029 13. LP ( 1)Cl 2 24. RY ( 1) C 1 1.67 1.31 0.042 14. LP ( 2)Cl 2 23. BD*( 2) C 1-Cl 3 8.42 0.47 0.056 14. LP ( 2)Cl 2 24. RY ( 1) C 1 0.65 0.97 0.022 14. LP ( 2)Cl 2 25. RY ( 2) C 1 0.57 1.37 0.025 15. LP ( 3)Cl 2 22. BD*( 1) C 1-Cl 3 40.11 0.21 0.082 15. LP ( 3)Cl 2 26. RY ( 3) C 1 0.91 2.00 0.038 15. LP ( 3)Cl 2 36. RY ( 3)Cl 2 0.73 1.02 0.024 16. LP ( 1)Cl 3 24. RY ( 1) C 1 1.67 1.31 0.042 17. LP ( 2)Cl 3 21. BD*( 1) C 1-Cl 2 8.42 0.47 0.056 17. LP ( 2)Cl 3 24. RY ( 1) C 1 0.65 0.97 0.022 17. LP ( 2)Cl 3 25. RY ( 2) C 1 0.57 1.37 0.025 18. BD ( 1) C 1-Cl 2 23. BD*( 2) C 1-Cl 3 0.76 0.74 0.021 18. BD ( 1) C 1-Cl 2 44. RY ( 1)Cl 3 1.76 1.35 0.043 20. BD ( 2) C 1-Cl 3 21. BD*( 1) C 1-Cl 2 0.76 0.74 0.021 20. BD ( 2) C 1-Cl 3 34. RY ( 1)Cl 2 1.76 1.35 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CCl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.34481 2. CR ( 1)Cl 2 2.00000 -101.55201 3. CR ( 2)Cl 2 2.00000 -9.54829 4. CR ( 3)Cl 2 2.00000 -7.26560 5. CR ( 4)Cl 2 1.99999 -7.26874 6. CR ( 5)Cl 2 2.00000 -7.26478 7. CR ( 1)Cl 3 2.00000 -101.55201 8. CR ( 2)Cl 3 2.00000 -9.54829 9. CR ( 3)Cl 3 2.00000 -7.26560 10. CR ( 4)Cl 3 1.99999 -7.26874 11. CR ( 5)Cl 3 2.00000 -7.26478 12. LP ( 1) C 1 1.99393 -0.41867 35(v),45(v),34(v),44(v) 13. LP ( 1)Cl 2 1.99659 -0.71456 24(v) 14. LP ( 2)Cl 2 1.96070 -0.37229 23(v),24(v),25(v) 15. LP ( 3)Cl 2 1.76972 -0.35182 22(v),26(v),36(g) 16. LP ( 1)Cl 3 1.99659 -0.71456 24(v) 17. LP ( 2)Cl 3 1.96070 -0.37229 21(v),24(v),25(v) 18. BD ( 1) C 1-Cl 2 1.99388 -0.63750 44(v),23(g) 19. BD ( 1) C 1-Cl 3 1.99939 -0.38943 20. BD ( 2) C 1-Cl 3 1.99388 -0.63750 34(v),21(g) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1-Cl 2 0.03866 0.09848 22. BD*( 1) C 1-Cl 3 0.22784 -0.14348 23. BD*( 2) C 1-Cl 3 0.03866 0.09848 24. RY ( 1) C 1 0.00627 0.59947 25. RY ( 2) C 1 0.00381 0.99948 26. RY ( 3) C 1 0.00183 1.64771 27. RY ( 4) C 1 0.00165 0.81452 28. RY ( 5) C 1 0.00048 1.94476 29. RY ( 6) C 1 0.00000 2.19953 30. RY ( 7) C 1 0.00000 0.66388 31. RY ( 8) C 1 0.00000 3.11755 32. RY ( 9) C 1 0.00000 1.53416 33. RY (10) C 1 0.00000 1.75965 34. RY ( 1)Cl 2 0.00450 0.70821 35. RY ( 2)Cl 2 0.00240 0.46246 36. RY ( 3)Cl 2 0.00061 0.66628 37. RY ( 4)Cl 2 0.00019 0.79100 38. RY ( 5)Cl 2 0.00002 0.93600 39. RY ( 6)Cl 2 0.00000 2.90542 40. RY ( 7)Cl 2 0.00000 0.82895 41. RY ( 8)Cl 2 0.00000 0.63265 42. RY ( 9)Cl 2 0.00000 1.67418 43. RY (10)Cl 2 0.00000 0.85074 44. RY ( 1)Cl 3 0.00450 0.70821 45. RY ( 2)Cl 3 0.00240 0.46246 46. RY ( 3)Cl 3 0.00062 0.66615 47. RY ( 4)Cl 3 0.00019 0.79100 48. RY ( 5)Cl 3 0.00002 0.93600 49. RY ( 6)Cl 3 0.00000 2.90542 50. RY ( 7)Cl 3 0.00000 0.82895 51. RY ( 8)Cl 3 0.00000 0.63265 52. RY ( 9)Cl 3 0.00000 1.67418 53. RY (10)Cl 3 0.00000 0.85074 ------------------------------- Total Lewis 39.66536 ( 99.1634%) Valence non-Lewis 0.30516 ( 0.7629%) Rydberg non-Lewis 0.02948 ( 0.0737%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 3 3 2 END BOND S 1 2 D 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 1 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06351824 2 6 0 2 0 1.500 1.500 2 4/4 0.06191111 3 6 0 0 0 0.000 0.000 QPNRT(4/4): D(0)=0.07957920; D(w)=0.06191111; dbmax=0.000; dbrms=0.000 Timing(sec): search=0.02; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 1 2 1 2. Cl 2 2 0 3. Cl 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 43.10 2 43.10 ( C 1-Cl 2), C 1-Cl 3, Cl 2, (Cl 3) 3 6.90 ( C 1-Cl 2), ( C 1-Cl 2), C 1-Cl 3, C 1-Cl 3, Cl 2, Cl 2, (Cl 3), (Cl 3) 4 6.90 C 1-Cl 2, ( C 1-Cl 3), (Cl 2), Cl 3 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 1.0000 1.5000 1.5000 c --- 0.8671 0.8671 i --- 0.6329 0.6329 2. Cl t 1.5000 2.5000 0.0000 c 0.8671 --- 0.0000 i 0.6329 --- 0.0000 3. Cl t 1.5000 0.0000 2.5000 c 0.8671 0.0000 --- i 0.6329 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.0000 1.7342 1.2658 8.0000 2. Cl 1.5000 0.8671 0.6329 8.0000 3. Cl 1.5000 0.8671 0.6329 8.0000 $NRTSTR STR ! Wgt=43.10%; rhoNL=0.33464; D(0)=0.07958 LONE 1 1 2 2 3 3 END BOND D 1 2 S 1 3 END END STR ! Wgt=43.10%; rhoNL=0.33464; D(0)=0.07958 LONE 1 1 2 3 3 2 END BOND S 1 2 D 1 3 END END STR ! Wgt=6.90%; rhoNL=1.12392; D(0)=0.14569 LONE 1 1 2 4 3 1 END BOND T 1 3 END END STR ! Wgt=6.90%; rhoNL=1.12392; D(0)=0.14569 LONE 1 1 2 1 3 4 END BOND T 1 2 END END $END NBO analysis completed in 0.34 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50735867 words (387.08 MB) Maximum scratch memory used by G16NBO was 12683 words (0.10 MB) Opening RunExU unformatted file "/scratch/webmo-13362/623030/Gau-1449.EUF" Read unf file /scratch/webmo-13362/623030/Gau-1449.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CCl2 dichlorocarbene NAtoms= 3 NBasis= 53 NBsUse= 53 ICharg= 0 Multip= 1 NE= 40 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= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -958.383069683 dipole= -0.000000000000 0.000000000000 -0.380901681901 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C1Cl2\BESSELMAN\03-Jul-2021\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C Cl2 dichlorocarbene\\0,1\C\Cl,1,1.752715578\Cl,1,1.752715578,2,109.319 4759\\Version=ES64L-G16RevC.01\State=1-A1\HF=-958.3830697\RMSD=8.478e- 09\Dipole=0.3107134,0.,0.2203253\Quadrupole=-0.8088589,0.8217877,-0.01 29288,0.,-1.1351727,0.\PG=C02V [C2(C1),SGV(Cl2)]\\@ The archive entry for this job was punched. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 22.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:21:03 2021.