Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485856/Gau-16750.inp" -scrdir="/scratch/webmo-13362/485856/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16751. 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 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ CH2Cl2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.79081 B2 1.79081 B3 1.08758 B4 1.08758 A1 113.30699 A2 108.02008 A3 108.02008 D1 119.62743 D2 -119.62743 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 1.790808 3 17 0 1.644675 0.000000 -0.708547 4 1 0 -0.511282 -0.899017 -0.336444 5 1 0 -0.511282 0.899017 -0.336444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790808 0.000000 3 Cl 1.790808 2.991944 0.000000 4 H 1.087582 2.365342 2.365342 0.000000 5 H 1.087582 2.365342 2.365342 1.798034 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.767757 2 17 0 -0.000000 -1.495972 -0.216652 3 17 0 0.000000 1.495972 -0.216652 4 1 0 -0.899017 0.000000 1.379806 5 1 0 0.899017 -0.000000 1.379806 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1815301 3.1956695 2.9625231 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 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7420254827 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 57 RedAO= T EigKep= 1.52D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 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) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2253586. 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) = -959.696347029 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55845-101.55844 -10.31471 -9.47522 -9.47520 Alpha occ. eigenvalues -- -7.23959 -7.23957 -7.22923 -7.22923 -7.22878 Alpha occ. eigenvalues -- -7.22877 -0.90538 -0.83021 -0.67266 -0.50279 Alpha occ. eigenvalues -- -0.46474 -0.44883 -0.33282 -0.32936 -0.31407 Alpha occ. eigenvalues -- -0.30967 Alpha virt. eigenvalues -- -0.01600 0.02851 0.09225 0.11570 0.34177 Alpha virt. eigenvalues -- 0.38592 0.41544 0.41590 0.42534 0.45736 Alpha virt. eigenvalues -- 0.47123 0.50317 0.50860 0.51693 0.61573 Alpha virt. eigenvalues -- 0.79019 0.80352 0.81825 0.86178 0.86224 Alpha virt. eigenvalues -- 0.86525 0.88260 0.89775 0.94982 1.01489 Alpha virt. eigenvalues -- 1.03997 1.10861 1.30863 1.68180 1.71235 Alpha virt. eigenvalues -- 2.09407 2.11798 2.18647 4.01008 4.25924 Alpha virt. eigenvalues -- 4.29460 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.55845-101.55844 -10.31471 -9.47522 -9.47520 1 1 C 1S 0.00000 -0.00002 0.99304 0.00000 -0.00005 2 2S 0.00000 0.00006 0.04919 0.00000 0.00082 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00010 0.00000 0.00000 0.00073 0.00000 5 2PZ 0.00000 -0.00005 -0.00075 0.00000 0.00044 6 3S 0.00000 0.00030 -0.01546 0.00000 -0.00026 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00009 0.00000 0.00000 -0.00199 0.00000 9 3PZ 0.00000 0.00001 0.00099 0.00000 -0.00053 10 4XX 0.00000 -0.00003 -0.00881 0.00000 0.00011 11 4YY 0.00000 -0.00006 -0.00914 0.00000 -0.00091 12 4ZZ 0.00000 -0.00004 -0.00899 0.00000 -0.00039 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 -0.00003 0.00000 0.00000 -0.00064 0.00000 16 2 Cl 1S 0.70428 0.70428 -0.00001 -0.20128 -0.20129 17 2S 0.01072 0.01073 -0.00002 0.72288 0.72275 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00003 0.00003 -0.00000 0.00332 0.00335 20 2PZ 0.00002 0.00002 0.00000 0.00235 0.00231 21 3S -0.01490 -0.01484 0.00010 0.05264 0.05222 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00002 -0.00004 0.00016 0.00083 0.00058 24 3PZ -0.00000 -0.00002 0.00008 0.00030 0.00051 25 4S 0.00122 0.00103 0.00270 -0.01081 -0.00842 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00008 -0.00003 0.00146 -0.00203 -0.00031 28 4PZ 0.00002 0.00000 0.00084 -0.00074 -0.00061 29 5XX 0.00534 0.00535 -0.00015 -0.01157 -0.01196 30 5YY 0.00536 0.00532 -0.00014 -0.01145 -0.01142 31 5ZZ 0.00534 0.00535 -0.00020 -0.01151 -0.01177 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 -0.00001 -0.00003 0.00021 0.00027 35 3 Cl 1S -0.70428 0.70428 -0.00001 0.20128 -0.20129 36 2S -0.01072 0.01073 -0.00002 -0.72288 0.72275 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00003 -0.00003 0.00000 0.00332 -0.00335 39 2PZ -0.00002 0.00002 0.00000 -0.00235 0.00231 40 3S 0.01490 -0.01484 0.00010 -0.05264 0.05222 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00002 0.00004 -0.00016 0.00083 -0.00058 43 3PZ 0.00000 -0.00002 0.00008 -0.00030 0.00051 44 4S -0.00122 0.00103 0.00270 0.01081 -0.00842 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00008 0.00003 -0.00146 -0.00203 0.00031 47 4PZ -0.00002 0.00000 0.00084 0.00074 -0.00061 48 5XX -0.00534 0.00535 -0.00015 0.01157 -0.01196 49 5YY -0.00536 0.00532 -0.00014 0.01145 -0.01142 50 5ZZ -0.00534 0.00535 -0.00020 0.01151 -0.01177 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 0.00001 0.00003 0.00021 -0.00027 54 4 H 1S 0.00000 -0.00003 -0.00003 0.00000 -0.00013 55 2S 0.00000 -0.00012 0.00236 0.00000 0.00128 56 5 H 1S 0.00000 -0.00003 -0.00003 0.00000 -0.00013 57 2S 0.00000 -0.00012 0.00236 0.00000 0.00128 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (A2)--O Eigenvalues -- -7.23959 -7.23957 -7.22923 -7.22923 -7.22878 1 1 C 1S 0.00018 0.00000 0.00000 -0.00004 0.00000 2 2S 0.00280 0.00000 0.00000 -0.00016 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00111 0.00022 0.00000 0.00000 5 2PZ 0.00067 0.00000 0.00000 0.00005 0.00000 6 3S -0.00419 0.00000 0.00000 0.00075 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00075 -0.00013 0.00000 0.00000 9 3PZ 0.00112 0.00000 0.00000 -0.00073 0.00000 10 4XX 0.00055 0.00000 0.00000 -0.00014 0.00000 11 4YY -0.00199 0.00000 0.00000 -0.00037 0.00000 12 4ZZ -0.00064 0.00000 0.00000 0.00035 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00186 0.00005 0.00000 0.00000 16 2 Cl 1S 0.00123 0.00123 0.00004 0.00006 0.00000 17 2S -0.00456 -0.00441 -0.00028 -0.00012 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.70082 19 2PY 0.59190 0.59183 -0.37479 -0.37465 0.00000 20 2PZ 0.37443 0.37462 0.59216 0.59228 0.00000 21 3S -0.00011 0.00023 -0.00026 0.00024 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02000 23 3PY 0.01812 0.01809 -0.01089 -0.01064 0.00000 24 3PZ 0.01146 0.01131 0.01692 0.01681 0.00000 25 4S 0.00136 -0.00099 0.00120 -0.00128 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00567 27 4PY -0.00394 -0.00584 0.00391 0.00208 0.00000 28 4PZ -0.00302 -0.00287 -0.00484 -0.00465 0.00000 29 5XX -0.00029 0.00005 -0.00026 0.00016 0.00000 30 5YY 0.00080 0.00054 -0.00023 -0.00027 0.00000 31 5ZZ 0.00002 0.00042 -0.00002 0.00041 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00018 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00018 34 5YZ 0.00062 0.00061 0.00006 0.00011 0.00000 35 3 Cl 1S 0.00123 -0.00123 -0.00004 0.00006 0.00000 36 2S -0.00456 0.00441 0.00028 -0.00012 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.70082 38 2PY -0.59190 0.59183 -0.37479 0.37465 0.00000 39 2PZ 0.37443 -0.37462 -0.59216 0.59228 0.00000 40 3S -0.00011 -0.00023 0.00026 0.00024 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.02000 42 3PY -0.01812 0.01809 -0.01089 0.01064 0.00000 43 3PZ 0.01146 -0.01131 -0.01692 0.01681 0.00000 44 4S 0.00136 0.00099 -0.00120 -0.00128 0.00000 45 4PX 0.00000 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0.00010 -0.00010 0.09283 0.11688 56 5 H 1S 0.00002 0.00002 0.00001 -0.00050 -0.00654 57 2S 0.00009 0.00010 -0.00010 -0.00654 -0.01844 56 57 56 5 H 1S 0.21327 57 2S 0.09283 0.11688 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.69370 3 2PX 0.80398 4 2PY 0.53931 5 2PZ 0.64604 6 3S 0.72945 7 3PX 0.39472 8 3PY 0.26783 9 3PZ 0.32776 10 4XX 0.00959 11 4YY 0.00631 12 4ZZ 0.00050 13 4XY 0.00589 14 4XZ 0.01456 15 4YZ 0.01319 16 2 Cl 1S 1.99865 17 2S 1.98789 18 2PX 1.99266 19 2PY 1.98946 20 2PZ 1.99132 21 3S 1.47009 22 3PX 1.33421 23 3PY 1.04728 24 3PZ 1.21109 25 4S 0.52801 26 4PX 0.64387 27 4PY 0.33156 28 4PZ 0.51181 29 5XX -0.02175 30 5YY 0.00153 31 5ZZ -0.01415 32 5XY 0.00278 33 5XZ 0.00163 34 5YZ 0.01160 35 3 Cl 1S 1.99865 36 2S 1.98789 37 2PX 1.99266 38 2PY 1.98946 39 2PZ 1.99132 40 3S 1.47009 41 3PX 1.33421 42 3PY 1.04728 43 3PZ 1.21109 44 4S 0.52801 45 4PX 0.64387 46 4PY 0.33156 47 4PZ 0.51181 48 5XX -0.02175 49 5YY 0.00153 50 5ZZ -0.01415 51 5XY 0.00278 52 5XZ 0.00163 53 5YZ 0.01160 54 4 H 1S 0.52368 55 2S 0.23438 56 5 H 1S 0.52368 57 2S 0.23438 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.270547 0.219652 0.219652 0.367495 0.367495 2 Cl 0.219652 16.955157 -0.062057 -0.046615 -0.046615 3 Cl 0.219652 -0.062057 16.955157 -0.046615 -0.046615 4 H 0.367495 -0.046615 -0.046615 0.515809 -0.032017 5 H 0.367495 -0.046615 -0.046615 -0.032017 0.515809 Mulliken charges: 1 1 C -0.444841 2 Cl -0.019522 3 Cl -0.019522 4 H 0.241942 5 H 0.241942 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039044 2 Cl -0.019522 3 Cl -0.019522 Electronic spatial extent (au): = 379.8354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.8525 Tot= 1.8525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1856 YY= -33.9677 ZZ= -29.5576 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3847 YY= -2.3974 ZZ= 2.0127 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.6705 XYY= -0.0000 XXY= 0.0000 XXZ= 1.8355 XZZ= -0.0000 YZZ= -0.0000 YYZ= -4.0698 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5729 YYYY= -359.1529 ZZZZ= -70.5664 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -71.1119 XXZZ= -16.6589 YYZZ= -71.3561 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.327420254827D+02 E-N=-2.543708793905D+03 KE= 9.565093225700D+02 Symmetry A1 KE= 4.481548441036D+02 Symmetry A2 KE= 4.585526493852D+01 Symmetry B1 KE= 4.783790986388D+01 Symmetry B2 KE= 4.146613036641D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.558445 136.906946 2 (A1)--O -101.558444 136.907156 3 (A1)--O -10.314712 15.887696 4 (B2)--O -9.475217 21.547656 5 (A1)--O -9.475205 21.547742 6 (A1)--O -7.239592 20.534300 7 (B2)--O -7.239574 20.536207 8 (B2)--O -7.229234 20.553695 9 (A1)--O -7.229231 20.554992 10 (A2)--O -7.228783 20.554657 11 (B1)--O -7.228773 20.556261 12 (A1)--O -0.905375 2.378172 13 (B2)--O -0.830207 3.105473 14 (A1)--O -0.672662 2.197771 15 (B1)--O -0.502791 1.114280 16 (A1)--O -0.464745 1.780440 17 (B2)--O -0.448825 2.173383 18 (A1)--O -0.332816 2.289153 19 (A2)--O -0.329355 2.372976 20 (B2)--O -0.314067 2.507292 21 (B1)--O -0.309668 2.248413 22 (A1)--V -0.015998 2.371389 23 (B2)--V 0.028513 2.206007 24 (A1)--V 0.092250 1.021259 25 (B1)--V 0.115703 0.901148 26 (A1)--V 0.341774 2.179925 27 (B2)--V 0.385919 2.441563 28 (B2)--V 0.415438 2.390236 29 (A1)--V 0.415899 2.705167 30 (B1)--V 0.425342 2.735370 31 (A1)--V 0.457362 2.535887 32 (A2)--V 0.471228 2.730592 33 (A1)--V 0.503172 2.083373 34 (B2)--V 0.508601 2.300361 35 (B1)--V 0.516930 1.857502 36 (B2)--V 0.615735 2.463325 37 (A2)--V 0.790192 2.533638 38 (B1)--V 0.803519 2.592596 39 (A1)--V 0.818251 2.619016 40 (A2)--V 0.861777 2.628269 41 (A1)--V 0.862236 2.621261 42 (B2)--V 0.865249 2.642219 43 (B1)--V 0.882601 2.622167 44 (A1)--V 0.897745 2.522944 45 (B2)--V 0.949821 2.711726 46 (A1)--V 1.014890 2.881499 47 (B2)--V 1.039971 2.952880 48 (B1)--V 1.108614 2.688424 49 (A1)--V 1.308631 2.484372 50 (A2)--V 1.681795 3.010743 51 (A1)--V 1.712347 3.059296 52 (B2)--V 2.094068 3.847963 53 (A1)--V 2.117978 3.835230 54 (B1)--V 2.186467 3.625286 55 (A1)--V 4.010080 11.482729 56 (B2)--V 4.259242 14.905529 57 (A1)--V 4.294602 13.632628 Total kinetic energy from orbitals= 9.565093225700D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CH2Cl2 Storage needed: 10095 in NPA, 13211 in NBO ( 104857425 available) GSVD: LWork= 1799 too small for GESVD, short by 876 words or 876 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.22650 2 C 1 S Val( 2S) 1.19533 -0.42286 3 C 1 S Ryd( 3S) 0.00067 1.12939 4 C 1 S Ryd( 4S) 0.00006 3.97735 5 C 1 px Val( 2p) 1.30842 -0.17127 6 C 1 px Ryd( 3p) 0.00208 0.59985 7 C 1 py Val( 2p) 0.88760 -0.23505 8 C 1 py Ryd( 3p) 0.00448 0.57379 9 C 1 pz Val( 2p) 1.06049 -0.20406 10 C 1 pz Ryd( 3p) 0.00267 0.56099 11 C 1 dxy Ryd( 3d) 0.00113 1.60958 12 C 1 dxz Ryd( 3d) 0.00158 2.11239 13 C 1 dyz Ryd( 3d) 0.00267 1.92204 14 C 1 dx2y2 Ryd( 3d) 0.00218 2.01412 15 C 1 dz2 Ryd( 3d) 0.00100 1.61870 16 Cl 2 S Cor( 1S) 2.00000 -100.31178 17 Cl 2 S Cor( 2S) 1.99980 -10.44299 18 Cl 2 S Val( 3S) 1.86136 -0.98861 19 Cl 2 S Ryd( 4S) 0.00373 0.50777 20 Cl 2 S Ryd( 5S) 0.00001 4.20859 21 Cl 2 px Cor( 2p) 1.99999 -7.22483 22 Cl 2 px Val( 3p) 1.97948 -0.32815 23 Cl 2 px Ryd( 4p) 0.00200 0.46349 24 Cl 2 py Cor( 2p) 1.99994 -7.23145 25 Cl 2 py Val( 3p) 1.42732 -0.29820 26 Cl 2 py Ryd( 4p) 0.00390 0.45691 27 Cl 2 pz Cor( 2p) 1.99997 -7.22771 28 Cl 2 pz Val( 3p) 1.74022 -0.31420 29 Cl 2 pz Ryd( 4p) 0.00237 0.46089 30 Cl 2 dxy Ryd( 3d) 0.00091 0.91568 31 Cl 2 dxz Ryd( 3d) 0.00057 0.88047 32 Cl 2 dyz Ryd( 3d) 0.00365 1.03495 33 Cl 2 dx2y2 Ryd( 3d) 0.00230 0.96601 34 Cl 2 dz2 Ryd( 3d) 0.00087 0.90429 35 Cl 3 S Cor( 1S) 2.00000 -100.31178 36 Cl 3 S Cor( 2S) 1.99980 -10.44299 37 Cl 3 S Val( 3S) 1.86136 -0.98861 38 Cl 3 S Ryd( 4S) 0.00373 0.50777 39 Cl 3 S Ryd( 5S) 0.00001 4.20859 40 Cl 3 px Cor( 2p) 1.99999 -7.22483 41 Cl 3 px Val( 3p) 1.97948 -0.32815 42 Cl 3 px Ryd( 4p) 0.00200 0.46349 43 Cl 3 py Cor( 2p) 1.99994 -7.23145 44 Cl 3 py Val( 3p) 1.42732 -0.29820 45 Cl 3 py Ryd( 4p) 0.00390 0.45691 46 Cl 3 pz Cor( 2p) 1.99997 -7.22771 47 Cl 3 pz Val( 3p) 1.74022 -0.31420 48 Cl 3 pz Ryd( 4p) 0.00237 0.46089 49 Cl 3 dxy Ryd( 3d) 0.00091 0.91568 50 Cl 3 dxz Ryd( 3d) 0.00057 0.88047 51 Cl 3 dyz Ryd( 3d) 0.00365 1.03495 52 Cl 3 dx2y2 Ryd( 3d) 0.00230 0.96601 53 Cl 3 dz2 Ryd( 3d) 0.00087 0.90429 54 H 4 S Val( 1S) 0.73440 0.06395 55 H 4 S Ryd( 2S) 0.00237 0.55080 56 H 5 S Val( 1S) 0.73440 0.06395 57 H 5 S Ryd( 2S) 0.00237 0.55080 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46965 1.99928 4.45184 0.01852 6.46965 Cl 2 -0.02840 9.99971 7.00838 0.02032 17.02840 Cl 3 -0.02840 9.99971 7.00838 0.02032 17.02840 H 4 0.26323 0.00000 0.73440 0.00237 0.73677 H 5 0.26323 0.00000 0.73440 0.00237 0.73677 ======================================================================= * Total * -0.00000 21.99870 19.93740 0.06391 42.00000 Natural Population -------------------------------------------------------- Core 21.99870 ( 99.9941% of 22) Valence 19.93740 ( 99.6870% of 20) Natural Minimal Basis 41.93609 ( 99.8478% of 42) Natural Rydberg Basis 0.06391 ( 0.1522% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.20)2p( 3.26)3p( 0.01)3d( 0.01) Cl 2 [core]3S( 1.86)3p( 5.15)3d( 0.01)4p( 0.01) Cl 3 [core]3S( 1.86)3p( 5.15)3d( 0.01)4p( 0.01) H 4 1S( 0.73) H 5 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83447 0.16553 11 4 0 6 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 21.99869 ( 99.994% of 22) Valence Lewis 19.83578 ( 99.179% of 20) ================== ============================ Total Lewis 41.83447 ( 99.606% of 42) ----------------------------------------------------- Valence non-Lewis 0.13518 ( 0.322% of 42) Rydberg non-Lewis 0.03035 ( 0.072% of 42) ================== ============================ Total non-Lewis 0.16553 ( 0.394% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99567) BD ( 1) C 1 -Cl 2 ( 46.08%) 0.6789* C 1 s( 20.74%)p 3.81( 79.07%)d 0.01( 0.18%) -0.0002 -0.4554 0.0061 0.0038 0.0000 -0.0000 0.7061 0.0102 0.5404 0.0044 0.0000 0.0000 -0.0358 0.0236 -0.0012 ( 53.92%) 0.7343*Cl 2 s( 15.10%)p 5.59( 84.42%)d 0.03( 0.48%) 0.0000 -0.0000 -0.3847 0.0547 -0.0005 0.0000 0.0000 0.0000 -0.0000 -0.7728 0.0517 -0.0000 -0.4933 0.0322 0.0000 0.0000 -0.0542 0.0433 0.0053 2. (1.99567) BD ( 1) C 1 -Cl 3 ( 46.08%) 0.6789* C 1 s( 20.74%)p 3.81( 79.07%)d 0.01( 0.18%) 0.0002 0.4554 -0.0061 -0.0038 -0.0000 0.0000 0.7061 0.0102 -0.5404 -0.0044 0.0000 -0.0000 -0.0358 -0.0236 0.0012 ( 53.92%) 0.7343*Cl 3 s( 15.10%)p 5.59( 84.42%)d 0.03( 0.48%) -0.0000 0.0000 0.3847 -0.0547 0.0005 0.0000 0.0000 0.0000 -0.0000 -0.7728 0.0517 0.0000 0.4933 -0.0322 0.0000 0.0000 -0.0542 -0.0433 -0.0053 3. (1.99568) BD ( 1) C 1 - H 4 ( 63.94%) 0.7996* C 1 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0001 0.5409 0.0046 0.0025 -0.7068 0.0019 0.0000 -0.0000 0.4551 0.0044 0.0000 -0.0199 -0.0000 0.0165 -0.0031 ( 36.06%) 0.6005* H 4 s(100.00%) 1.0000 0.0072 4. (1.99568) BD ( 1) C 1 - H 5 ( 63.94%) 0.7996* C 1 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0001 0.5409 0.0046 0.0025 0.7068 -0.0019 0.0000 -0.0000 0.4551 0.0044 0.0000 0.0199 -0.0000 0.0165 -0.0031 ( 36.06%) 0.6005* H 5 s(100.00%) 1.0000 0.0072 5. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 6. (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 7. (1.99980) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 8. (1.99999) 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 9. (1.99994) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 10. (1.99997) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 11. (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 12. (1.99980) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) 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 14. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 15. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99625) LP ( 1)Cl 2 s( 83.43%)p 0.20( 16.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.9133 0.0117 -0.0002 0.0000 0.0000 0.0000 -0.0001 -0.2448 0.0120 -0.0001 -0.3248 0.0051 0.0000 0.0000 -0.0073 0.0036 -0.0014 17. (1.98058) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9997 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 0.0080 0.0000 0.0000 0.0000 18. (1.94972) LP ( 3)Cl 2 s( 1.72%)p57.15( 98.25%)d 0.02( 0.03%) -0.0000 -0.0002 0.1311 0.0021 -0.0002 0.0000 0.0000 0.0000 -0.0001 -0.5785 -0.0077 -0.0001 0.8047 0.0138 0.0000 0.0000 0.0045 0.0082 0.0151 19. (1.99625) LP ( 1)Cl 3 s( 83.43%)p 0.20( 16.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.9133 0.0117 -0.0002 0.0000 0.0000 0.0000 0.0001 0.2448 -0.0120 -0.0001 -0.3248 0.0051 0.0000 0.0000 0.0073 0.0036 -0.0014 20. (1.98058) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9997 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.0080 0.0000 0.0000 0.0000 21. (1.94972) LP ( 3)Cl 3 s( 1.72%)p57.15( 98.25%)d 0.02( 0.03%) -0.0000 -0.0002 0.1311 0.0021 -0.0002 0.0000 0.0000 0.0000 0.0001 0.5785 0.0077 -0.0001 0.8047 0.0138 0.0000 0.0000 -0.0045 0.0082 0.0151 22. (0.00494) RY*( 1) C 1 s( 0.00%)p 1.00( 90.89%)d 0.10( 9.11%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0291 0.9529 0.0000 -0.0000 0.0000 0.0000 -0.3018 0.0000 -0.0000 23. (0.00412) RY*( 2) C 1 s( 5.51%)p11.41( 62.88%)d 5.73( 31.60%) -0.0000 0.0019 0.2343 0.0144 0.0000 0.0000 -0.0000 -0.0000 -0.0234 0.7926 0.0000 0.0000 0.0000 0.3840 0.4106 24. (0.00274) RY*( 3) C 1 s( 0.00%)p 1.00( 74.44%)d 0.34( 25.56%) 0.0000 0.0000 -0.0000 -0.0000 -0.0120 0.8627 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5055 -0.0000 0.0000 -0.0000 25. (0.00113) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 26. (0.00088) RY*( 5) C 1 s( 39.68%)p 0.26( 10.41%)d 1.26( 49.91%) 0.0000 -0.0029 0.6134 -0.1431 0.0000 0.0000 -0.0000 -0.0000 0.0085 0.3225 -0.0000 -0.0000 0.0000 -0.4721 -0.5256 27. (0.00044) RY*( 6) C 1 s( 0.00%)p 1.00( 9.36%)d 9.68( 90.64%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0439 0.3028 0.0000 -0.0000 0.0000 0.0000 0.9520 0.0000 -0.0000 28. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 25.64%)d 2.90( 74.36%) 29. (0.00000) RY*( 8) C 1 s( 51.31%)p 0.48( 24.71%)d 0.47( 23.98%) 30. (0.00000) RY*( 9) C 1 s( 98.65%)p 0.00( 0.13%)d 0.01( 1.22%) 31. (0.00001) RY*(10) C 1 s( 4.83%)p 0.42( 2.05%)d19.26( 93.11%) 32. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 55.84%)d 0.79( 44.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0043 0.7472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5183 -0.4159 0.0000 0.0000 0.0000 33. (0.00219) RY*( 2)Cl 2 s( 11.40%)p 4.93( 56.25%)d 2.84( 32.35%) -0.0000 0.0000 0.0078 0.3358 0.0349 0.0000 0.0000 0.0000 -0.0000 0.0319 0.6151 -0.0000 0.0218 -0.4274 0.0000 0.0000 0.2490 0.3085 0.4079 34. (0.00095) RY*( 3)Cl 2 s( 29.17%)p 2.05( 59.77%)d 0.38( 11.05%) -0.0000 0.0000 0.0180 0.5353 0.0695 0.0000 0.0000 0.0000 -0.0000 0.0749 0.3412 -0.0000 0.0447 0.6883 0.0000 0.0000 -0.2535 0.1157 -0.1813 35. (0.00008) RY*( 4)Cl 2 s( 6.26%)p 4.53( 28.37%)d10.43( 65.36%) 36. (0.00006) RY*( 5)Cl 2 s( 0.00%)p 1.00( 29.72%)d 2.36( 70.28%) 37. (0.00002) RY*( 6)Cl 2 s( 18.45%)p 0.10( 1.93%)d 4.31( 79.61%) 38. (0.00000) RY*( 7)Cl 2 s( 97.90%)p 0.01( 0.75%)d 0.01( 1.36%) 39. (0.00000) RY*( 8)Cl 2 s( 33.64%)p 1.48( 49.67%)d 0.50( 16.69%) 40. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 1.00( 14.46%)d 5.92( 85.54%) 41. (0.00000) RY*(10)Cl 2 s( 2.92%)p 1.38( 4.03%)d31.85( 93.05%) 42. (0.00232) RY*( 1)Cl 3 s( 0.00%)p 1.00( 55.84%)d 0.79( 44.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0043 0.7472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5183 -0.4159 0.0000 0.0000 0.0000 43. (0.00219) RY*( 2)Cl 3 s( 11.40%)p 4.93( 56.25%)d 2.84( 32.35%) -0.0000 0.0000 0.0078 0.3358 0.0349 -0.0000 -0.0000 -0.0000 0.0000 -0.0319 -0.6151 -0.0000 0.0218 -0.4274 -0.0000 -0.0000 -0.2490 0.3085 0.4079 44. (0.00095) RY*( 3)Cl 3 s( 29.17%)p 2.05( 59.77%)d 0.38( 11.05%) -0.0000 0.0000 0.0180 0.5353 0.0695 0.0000 0.0000 0.0000 0.0000 -0.0749 -0.3412 -0.0000 0.0447 0.6883 0.0000 0.0000 0.2535 0.1157 -0.1813 45. (0.00008) RY*( 4)Cl 3 s( 6.26%)p 4.53( 28.37%)d10.43( 65.36%) 46. (0.00006) RY*( 5)Cl 3 s( 0.00%)p 1.00( 29.72%)d 2.36( 70.28%) 47. (0.00002) RY*( 6)Cl 3 s( 18.45%)p 0.10( 1.93%)d 4.31( 79.61%) 48. (0.00000) RY*( 7)Cl 3 s( 97.90%)p 0.01( 0.75%)d 0.01( 1.36%) 49. (0.00000) RY*( 8)Cl 3 s( 33.64%)p 1.48( 49.67%)d 0.50( 16.69%) 50. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 14.46%)d 5.92( 85.54%) 51. (0.00000) RY*(10)Cl 3 s( 2.92%)p 1.38( 4.03%)d31.85( 93.05%) 52. (0.00241) RY*( 1) H 4 s(100.00%) -0.0072 1.0000 53. (0.00241) RY*( 1) H 5 s(100.00%) -0.0072 1.0000 54. (0.04458) BD*( 1) C 1 -Cl 2 ( 53.92%) 0.7343* C 1 s( 20.74%)p 3.81( 79.07%)d 0.01( 0.18%) -0.0002 -0.4554 0.0061 0.0038 0.0000 -0.0000 0.7061 0.0102 0.5404 0.0044 0.0000 0.0000 -0.0358 0.0236 -0.0012 ( 46.08%) -0.6789*Cl 2 s( 15.10%)p 5.59( 84.42%)d 0.03( 0.48%) 0.0000 -0.0000 -0.3847 0.0547 -0.0005 0.0000 0.0000 0.0000 -0.0000 -0.7728 0.0517 -0.0000 -0.4933 0.0322 0.0000 0.0000 -0.0542 0.0433 0.0053 55. (0.04458) BD*( 1) C 1 -Cl 3 ( 53.92%) 0.7343* C 1 s( 20.74%)p 3.81( 79.07%)d 0.01( 0.18%) 0.0002 0.4554 -0.0061 -0.0038 -0.0000 0.0000 0.7061 0.0102 -0.5404 -0.0044 0.0000 -0.0000 -0.0358 -0.0236 0.0012 ( 46.08%) -0.6789*Cl 3 s( 15.10%)p 5.59( 84.42%)d 0.03( 0.48%) -0.0000 0.0000 0.3847 -0.0547 0.0005 0.0000 0.0000 0.0000 -0.0000 -0.7728 0.0517 0.0000 0.4933 -0.0322 0.0000 0.0000 -0.0542 -0.0433 -0.0053 56. (0.02301) BD*( 1) C 1 - H 4 ( 36.06%) 0.6005* C 1 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) -0.0001 -0.5409 -0.0046 -0.0025 0.7068 -0.0019 -0.0000 0.0000 -0.4551 -0.0044 -0.0000 0.0199 0.0000 -0.0165 0.0031 ( 63.94%) -0.7996* H 4 s(100.00%) -1.0000 -0.0072 57. (0.02301) BD*( 1) C 1 - H 5 ( 36.06%) 0.6005* C 1 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) -0.0001 -0.5409 -0.0046 -0.0025 -0.7068 0.0019 -0.0000 0.0000 -0.4551 -0.0044 -0.0000 -0.0199 0.0000 -0.0165 0.0031 ( 63.94%) -0.7996* H 5 s(100.00%) -1.0000 -0.0072 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 -Cl 2 123.3 270.0 127.2 270.0 3.9 -- -- -- 2. BD ( 1) C 1 -Cl 3 123.3 90.0 127.2 90.0 3.9 -- -- -- 3. BD ( 1) C 1 - H 4 55.8 180.0 56.9 180.0 1.2 -- -- -- 4. BD ( 1) C 1 - H 5 55.8 0.0 56.9 0.0 1.2 -- -- -- 17. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 3)Cl 2 -- -- 35.6 270.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 35.6 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 -Cl 2 / 43. RY*( 2)Cl 3 0.73 1.28 0.027 2. BD ( 1) C 1 -Cl 3 / 33. RY*( 2)Cl 2 0.73 1.28 0.027 3. BD ( 1) C 1 - H 4 / 32. RY*( 1)Cl 2 0.70 1.20 0.026 3. BD ( 1) C 1 - H 4 / 42. RY*( 1)Cl 3 0.70 1.20 0.026 4. BD ( 1) C 1 - H 5 / 32. RY*( 1)Cl 2 0.70 1.20 0.026 4. BD ( 1) C 1 - H 5 / 42. RY*( 1)Cl 3 0.70 1.20 0.026 5. CR ( 1) C 1 / 52. RY*( 1) H 4 0.66 10.77 0.075 5. CR ( 1) C 1 / 53. RY*( 1) H 5 0.66 10.77 0.075 5. CR ( 1) C 1 / 54. BD*( 1) C 1 -Cl 2 1.07 10.31 0.095 5. CR ( 1) C 1 / 55. BD*( 1) C 1 -Cl 3 1.07 10.31 0.095 7. CR ( 2)Cl 2 / 22. RY*( 1) C 1 1.47 11.06 0.114 7. CR ( 2)Cl 2 / 23. RY*( 2) C 1 0.58 11.39 0.073 12. CR ( 2)Cl 3 / 22. RY*( 1) C 1 1.47 11.06 0.114 12. CR ( 2)Cl 3 / 23. RY*( 2) C 1 0.58 11.39 0.073 16. LP ( 1)Cl 2 / 22. RY*( 1) C 1 1.46 1.53 0.042 16. LP ( 1)Cl 2 / 23. RY*( 2) C 1 0.73 1.86 0.033 17. LP ( 2)Cl 2 / 25. RY*( 4) C 1 0.65 1.94 0.032 17. LP ( 2)Cl 2 / 56. BD*( 1) C 1 - H 4 2.92 0.76 0.042 17. LP ( 2)Cl 2 / 57. BD*( 1) C 1 - H 5 2.92 0.76 0.042 18. LP ( 3)Cl 2 / 22. RY*( 1) C 1 0.55 0.96 0.021 18. LP ( 3)Cl 2 / 55. BD*( 1) C 1 -Cl 3 9.22 0.42 0.056 18. LP ( 3)Cl 2 / 56. BD*( 1) C 1 - H 4 0.68 0.78 0.021 18. LP ( 3)Cl 2 / 57. BD*( 1) C 1 - H 5 0.68 0.78 0.021 19. LP ( 1)Cl 3 / 22. RY*( 1) C 1 1.46 1.53 0.042 19. LP ( 1)Cl 3 / 23. RY*( 2) C 1 0.73 1.86 0.033 20. LP ( 2)Cl 3 / 25. RY*( 4) C 1 0.65 1.94 0.032 20. LP ( 2)Cl 3 / 56. BD*( 1) C 1 - H 4 2.92 0.76 0.042 20. LP ( 2)Cl 3 / 57. BD*( 1) C 1 - H 5 2.92 0.76 0.042 21. LP ( 3)Cl 3 / 22. RY*( 1) C 1 0.55 0.96 0.021 21. LP ( 3)Cl 3 / 54. BD*( 1) C 1 -Cl 2 9.22 0.42 0.056 21. LP ( 3)Cl 3 / 56. BD*( 1) C 1 - H 4 0.68 0.78 0.021 21. LP ( 3)Cl 3 / 57. BD*( 1) C 1 - H 5 0.68 0.78 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2Cl2) 1. BD ( 1) C 1 -Cl 2 1.99567 -0.69576 43(v) 2. BD ( 1) C 1 -Cl 3 1.99567 -0.69576 33(v) 3. BD ( 1) C 1 - H 4 1.99568 -0.58561 32(v),42(v) 4. BD ( 1) C 1 - H 5 1.99568 -0.58561 32(v),42(v) 5. CR ( 1) C 1 1.99928 -10.22612 54(g),55(g),52(v),53(v) 6. CR ( 1)Cl 2 2.00000 -100.31178 7. CR ( 2)Cl 2 1.99980 -10.44353 22(v),23(v) 8. CR ( 3)Cl 2 1.99999 -7.22484 9. CR ( 4)Cl 2 1.99994 -7.23141 10. CR ( 5)Cl 2 1.99997 -7.22772 11. CR ( 1)Cl 3 2.00000 -100.31178 12. CR ( 2)Cl 3 1.99980 -10.44353 22(v),23(v) 13. CR ( 3)Cl 3 1.99999 -7.22484 14. CR ( 4)Cl 3 1.99994 -7.23141 15. CR ( 5)Cl 3 1.99997 -7.22772 16. LP ( 1)Cl 2 1.99625 -0.91462 22(v),23(v) 17. LP ( 2)Cl 2 1.98058 -0.32836 56(v),57(v),25(v) 18. LP ( 3)Cl 2 1.94972 -0.33979 55(v),56(v),57(v),22(v) 19. LP ( 1)Cl 3 1.99625 -0.91462 22(v),23(v) 20. LP ( 2)Cl 3 1.98058 -0.32836 56(v),57(v),25(v) 21. LP ( 3)Cl 3 1.94972 -0.33979 54(v),56(v),57(v),22(v) 22. RY*( 1) C 1 0.00494 0.61926 23. RY*( 2) C 1 0.00412 0.94757 24. RY*( 3) C 1 0.00274 0.89364 25. RY*( 4) C 1 0.00113 1.60958 26. RY*( 5) C 1 0.00088 1.41732 27. RY*( 6) C 1 0.00044 1.86832 28. RY*( 7) C 1 0.00000 1.81279 29. RY*( 8) C 1 0.00000 1.20322 30. RY*( 9) C 1 0.00000 4.01892 31. RY*( 10) C 1 0.00001 1.70521 32. RY*( 1)Cl 2 0.00232 0.60982 33. RY*( 2)Cl 2 0.00219 0.58520 34. RY*( 3)Cl 2 0.00095 0.49002 35. RY*( 4)Cl 2 0.00008 0.85872 36. RY*( 5)Cl 2 0.00006 0.79976 37. RY*( 6)Cl 2 0.00002 1.04936 38. RY*( 7)Cl 2 0.00000 4.15421 39. RY*( 8)Cl 2 0.00000 0.51404 40. RY*( 9)Cl 2 0.00000 0.85028 41. RY*( 10)Cl 2 0.00000 0.86930 42. RY*( 1)Cl 3 0.00232 0.60982 43. RY*( 2)Cl 3 0.00219 0.58520 44. RY*( 3)Cl 3 0.00095 0.49002 45. RY*( 4)Cl 3 0.00008 0.85872 46. RY*( 5)Cl 3 0.00006 0.79976 47. RY*( 6)Cl 3 0.00002 1.04936 48. RY*( 7)Cl 3 0.00000 4.15421 49. RY*( 8)Cl 3 0.00000 0.51404 50. RY*( 9)Cl 3 0.00000 0.85028 51. RY*( 10)Cl 3 0.00000 0.86930 52. RY*( 1) H 4 0.00241 0.54652 53. RY*( 1) H 5 0.00241 0.54652 54. BD*( 1) C 1 -Cl 2 0.04458 0.08122 55. BD*( 1) C 1 -Cl 3 0.04458 0.08122 56. BD*( 1) C 1 - H 4 0.02301 0.43525 57. BD*( 1) C 1 - H 5 0.02301 0.43525 ------------------------------- Total Lewis 41.83447 ( 99.6059%) Valence non-Lewis 0.13518 ( 0.3219%) Rydberg non-Lewis 0.03035 ( 0.0723%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C1H2Cl2\CESCHWARZ\16-Jun-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \CH2Cl2\\0,1\C\Cl,1,1.790808003\Cl,1,1.790808003,2,113.3069907\H,1,1.0 87582431,2,108.0200816,3,119.6274283,0\H,1,1.087582431,2,108.0200816,3 ,-119.6274283,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-959.696347\RM SD=9.183e-09\Dipole=-0.6088357,0.,-0.4006381\Quadrupole=0.5056308,0.28 60081,-0.7916389,0.,1.5056075,0.\PG=C02V [C2(C1),SGV(Cl2),SGV'(H2)]\\@ The archive entry for this job was punched. A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:18:30 2020.