Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385785/Gau-664932.inp" -scrdir="/scratch/webmo-1704971/385785/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 664934. 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 14-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ------------------ H2Cl2 HCl dimer Cs ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Cl 1 B1 Cl 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 Variables: B1 1.28774 B2 2.59524 B3 1.28419 A1 171.54164 A2 96.44449 D1 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.287742 3 17 0 0.381735 0.000000 -2.567008 4 1 0 1.665129 0.000000 -2.521880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287742 0.000000 3 Cl 2.595237 3.873606 0.000000 4 H 3.022008 4.157629 1.284187 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158979 0.693191 0.000000 2 17 0 0.032075 1.974665 0.000000 3 17 0 0.032075 -1.898941 -0.000000 4 1 0 -1.249519 -1.980508 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 310.8310159 1.8935864 1.8821205 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.2768796979 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.38D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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 (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20361900. 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. SCF Done: E(RB3LYP) = -921.673389311 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.58409-101.55395 -9.49899 -9.46897 -7.26326 Alpha occ. eigenvalues -- -7.25411 -7.25367 -7.23308 -7.22394 -7.22390 Alpha occ. eigenvalues -- -0.87272 -0.84258 -0.50005 -0.47221 -0.36026 Alpha occ. eigenvalues -- -0.35781 -0.33073 -0.33033 Alpha virt. eigenvalues -- -0.02827 0.00779 0.04681 0.04829 0.05563 Alpha virt. eigenvalues -- 0.05606 0.08155 0.08768 0.09105 0.13778 Alpha virt. eigenvalues -- 0.30760 0.34677 0.38512 0.38680 0.40446 Alpha virt. eigenvalues -- 0.41495 0.42191 0.43024 0.43407 0.43645 Alpha virt. eigenvalues -- 0.45939 0.45968 0.46129 0.46720 0.49160 Alpha virt. eigenvalues -- 0.50537 0.68384 0.72579 0.83839 0.98780 Alpha virt. eigenvalues -- 1.44402 1.44710 1.47755 1.49019 1.97051 Alpha virt. eigenvalues -- 2.03377 2.21289 2.22155 2.23835 2.24591 Alpha virt. eigenvalues -- 2.25138 2.25282 2.31143 2.33898 2.33900 Alpha virt. eigenvalues -- 2.34455 2.34525 2.37198 2.37639 2.39240 Alpha virt. eigenvalues -- 2.39807 2.42048 2.67180 2.70366 9.55593 Alpha virt. eigenvalues -- 9.66276 25.71568 25.76240 25.79922 25.81952 Alpha virt. eigenvalues -- 25.94950 26.06312 215.51226 215.63098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.58409-101.55395 -9.49899 -9.46897 -7.26326 1 1 H 1S 0.00000 0.00003 0.00003 0.00030 -0.00000 2 2S -0.00001 -0.00016 -0.00012 -0.00218 0.00001 3 3S 0.00018 0.00044 0.00376 0.00831 0.00002 4 4PX -0.00000 0.00001 -0.00009 0.00011 -0.00000 5 4PY 0.00001 -0.00010 0.00008 -0.00156 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 2 Cl 1S 0.00000 0.41161 -0.00002 -0.12180 0.00000 8 2S 0.00000 0.65408 -0.00007 -0.32692 -0.00000 9 3S 0.00001 0.01499 0.00016 0.49735 0.00000 10 4S -0.00001 -0.00394 -0.00003 0.61105 -0.00000 11 5S 0.00003 0.00140 0.00053 0.05700 0.00000 12 6S -0.00006 -0.00082 -0.00124 -0.01973 -0.00000 13 7S -0.00012 0.00009 -0.00267 0.00234 -0.00003 14 7PX -0.00000 -0.00000 -0.00009 -0.00011 -0.00001 15 7PY 0.00005 -0.00009 0.00116 -0.00170 0.00002 16 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8PX 0.00000 0.00001 0.00001 0.00041 -0.00000 18 8PY 0.00000 -0.00010 0.00004 -0.00427 0.00000 19 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 9PX 0.00000 0.00000 0.00000 -0.00014 0.00000 21 9PY 0.00000 -0.00002 0.00001 0.00144 0.00000 22 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 10PX -0.00000 -0.00001 -0.00003 -0.00003 0.00000 24 10PY -0.00001 0.00013 -0.00013 0.00013 -0.00000 25 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11PX 0.00000 0.00002 0.00005 0.00026 -0.00000 27 11PY 0.00001 -0.00021 0.00019 -0.00250 0.00000 28 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 12PX -0.00001 -0.00002 -0.00017 -0.00039 0.00000 30 12PY 0.00006 0.00026 0.00130 0.00471 0.00001 31 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 13D 0 -0.00000 -0.00001 -0.00006 -0.00043 -0.00000 33 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13D+2 -0.00001 -0.00001 -0.00009 -0.00072 -0.00000 36 13D-2 -0.00000 -0.00000 -0.00001 -0.00016 -0.00000 37 14D 0 0.00001 -0.00002 0.00022 -0.00015 0.00000 38 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 14D+2 0.00002 -0.00003 0.00038 -0.00025 0.00000 41 14D-2 0.00000 -0.00000 0.00005 -0.00002 0.00000 42 3 Cl 1S 0.41161 -0.00000 -0.12180 0.00003 -0.00068 43 2S 0.65408 -0.00000 -0.32691 0.00006 -0.00184 44 3S 0.01498 0.00000 0.49722 -0.00005 0.00290 45 4S -0.00391 -0.00001 0.61139 -0.00026 0.00352 46 5S 0.00133 0.00002 0.05589 0.00033 -0.00008 47 6S -0.00066 -0.00001 -0.01675 -0.00016 -0.00012 48 7S 0.00014 -0.00017 0.00350 -0.00345 0.00006 49 7PX 0.00000 0.00001 0.00020 0.00012 0.00003 50 7PY 0.00006 -0.00006 0.00132 -0.00129 0.00002 51 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 8PX -0.00009 -0.00000 -0.00433 -0.00000 0.80235 53 8PY 0.00000 0.00000 0.00002 0.00003 0.05828 54 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 9PX -0.00002 -0.00000 0.00151 -0.00000 -0.27184 56 9PY 0.00000 0.00000 0.00003 0.00001 -0.01975 57 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 10PX 0.00012 0.00000 -0.00015 0.00001 0.05319 59 10PY -0.00001 -0.00001 -0.00020 -0.00013 0.00386 60 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 11PX -0.00018 -0.00000 -0.00188 -0.00003 -0.00092 62 11PY 0.00002 0.00002 0.00040 0.00040 -0.00006 63 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 12PX 0.00007 0.00002 0.00101 0.00047 0.00002 65 12PY -0.00007 -0.00008 -0.00145 -0.00152 -0.00001 66 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 13D 0 -0.00001 -0.00001 -0.00044 -0.00011 0.00037 68 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 69 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 70 13D+2 0.00001 -0.00001 0.00062 -0.00012 -0.00064 71 13D-2 0.00000 0.00000 0.00010 0.00002 -0.00005 72 14D 0 -0.00002 0.00002 -0.00023 0.00038 0.00001 73 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 14D+2 0.00005 0.00002 0.00069 0.00040 -0.00002 76 14D-2 0.00001 -0.00000 0.00006 -0.00005 -0.00001 77 4 H 1S 0.00001 -0.00000 0.00004 -0.00004 -0.00015 78 2S -0.00013 0.00000 -0.00144 0.00008 0.00003 79 3S 0.00011 0.00006 0.00187 0.00114 -0.00003 80 4PX -0.00011 -0.00000 -0.00177 -0.00001 0.00004 81 4PY -0.00001 0.00000 -0.00007 0.00008 0.00000 82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.25411 -7.25367 -7.23308 -7.22394 -7.22390 1 1 H 1S -0.00002 0.00000 -0.00015 -0.00000 0.00000 2 2S 0.00008 0.00000 0.00004 0.00000 0.00000 3 3S 0.00009 0.00000 -0.00006 0.00001 0.00000 4 4PX -0.00001 0.00000 -0.00000 0.00003 0.00000 5 4PY 0.00001 0.00000 0.00005 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 7 2 Cl 1S 0.00000 0.00000 -0.00066 -0.00000 0.00000 8 2S -0.00000 0.00000 -0.00179 -0.00001 0.00000 9 3S 0.00000 0.00000 0.00282 0.00001 0.00000 10 4S -0.00001 0.00000 0.00344 0.00002 0.00000 11 5S 0.00003 0.00000 -0.00009 0.00000 0.00000 12 6S -0.00009 0.00000 -0.00009 -0.00000 0.00000 13 7S -0.00007 0.00000 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81 4PY 0.00103 82 4PZ -0.00000 0.00110 Gross orbital populations: 1 1 1 H 1S 0.23305 2 2S 0.48064 3 3S 0.00563 4 4PX 0.01102 5 4PY 0.02957 6 4PZ 0.01087 7 2 Cl 1S 0.77723 8 2S 1.18779 9 3S 0.89120 10 4S 1.09265 11 5S 1.02101 12 6S 0.97689 13 7S 0.01644 14 7PX -0.02369 15 7PY -0.01884 16 7PZ -0.02346 17 8PX 1.54307 18 8PY 1.55194 19 8PZ 1.54295 20 9PX 0.42927 21 9PY 0.41251 22 9PZ 0.42950 23 10PX 0.39775 24 10PY 0.31234 25 10PZ 0.39900 26 11PX 1.06228 27 11PY 0.73578 28 11PZ 1.06659 29 12PX 0.56990 30 12PY 0.28593 31 12PZ 0.57235 32 13D 0 0.00154 33 13D+1 0.00000 34 13D-1 0.00019 35 13D+2 0.00444 36 13D-2 0.00036 37 14D 0 0.00411 38 14D+1 0.00001 39 14D-1 0.00135 40 14D+2 0.01185 41 14D-2 0.00178 42 3 Cl 1S 0.77724 43 2S 1.18779 44 3S 0.89104 45 4S 1.09315 46 5S 1.02500 47 6S 0.96201 48 7S 0.00834 49 7PX -0.01459 50 7PY -0.03409 51 7PZ -0.02506 52 8PX 1.55220 53 8PY 1.54316 54 8PZ 1.54271 55 9PX 0.41208 56 9PY 0.42910 57 9PZ 0.42994 58 10PX 0.30945 59 10PY 0.39721 60 10PZ 0.40152 61 11PX 0.72995 62 11PY 1.05614 63 11PZ 1.07394 64 12PX 0.27489 65 12PY 0.58259 66 12PZ 0.56497 67 13D 0 0.00157 68 13D+1 0.00020 69 13D-1 0.00000 70 13D+2 0.00472 71 13D-2 0.00025 72 14D 0 0.00426 73 14D+1 0.00139 74 14D-1 0.00004 75 14D+2 0.01295 76 14D-2 0.00145 77 4 H 1S 0.23573 78 2S 0.48026 79 3S 0.03168 80 4PX 0.02838 81 4PY 0.01063 82 4PZ 0.01100 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.486748 0.281454 0.003327 -0.000738 2 Cl 0.281454 16.942474 0.010256 -0.000159 3 Cl 0.003327 0.010256 16.879913 0.304006 4 H -0.000738 -0.000159 0.304006 0.494574 Mulliken charges: 1 1 H 0.229209 2 Cl -0.234025 3 Cl -0.197501 4 H 0.202317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.004816 3 Cl 0.004816 Electronic spatial extent (au): = 537.8664 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1556 Y= -1.7755 Z= -0.0000 Tot= 2.1184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4687 YY= -28.7835 ZZ= -28.4202 XY= 2.5947 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7554 YY= -1.5593 ZZ= -1.1961 XY= 2.5947 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2227 YYY= -0.1129 ZZZ= -0.0000 XYY= -6.6496 XXY= -8.1350 XXZ= -0.0000 XZZ= -0.1974 YZZ= -0.5780 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3267 YYYY= -616.7835 ZZZZ= -34.6809 XXXY= 0.5055 XXXZ= -0.0000 YYYX= 4.9302 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -100.7576 XXZZ= -11.7932 YYZZ= -115.3248 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -1.6047 N-N= 5.927687969791D+01 E-N=-2.309395852245D+03 KE= 9.194727273870D+02 Symmetry A' KE= 8.279839638115D+02 Symmetry A" KE= 9.148876357548D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.584090 137.005515 2 O -101.553948 137.005417 3 O -9.498994 21.495585 4 O -9.468967 21.495414 5 O -7.263256 20.532088 6 O -7.254106 20.550019 7 O -7.253668 20.550869 8 O -7.233080 20.532228 9 O -7.223939 20.550232 10 O -7.223903 20.550300 11 O -0.872721 3.017925 12 O -0.842584 3.024900 13 O -0.500051 2.059735 14 O -0.472209 2.058486 15 O -0.360258 2.351581 16 O -0.357810 2.325741 17 O -0.330734 2.312857 18 O -0.330333 2.317471 19 V -0.028270 1.105629 20 V 0.007794 1.228468 21 V 0.046815 0.388099 22 V 0.048290 0.374836 23 V 0.055627 0.775016 24 V 0.056062 0.380970 25 V 0.081552 0.506425 26 V 0.087684 0.342958 27 V 0.091049 0.354781 28 V 0.137780 0.504307 29 V 0.307600 0.977740 30 V 0.346768 1.049877 31 V 0.385119 1.602973 32 V 0.386803 1.605702 33 V 0.404457 1.650358 34 V 0.414952 1.608183 35 V 0.421914 1.649885 36 V 0.430240 1.598808 37 V 0.434068 1.602102 38 V 0.436451 1.589078 39 V 0.459394 1.623877 40 V 0.459678 1.633928 41 V 0.461288 1.609615 42 V 0.467201 1.602392 43 V 0.491601 1.851608 44 V 0.505375 1.744939 45 V 0.683838 2.095888 46 V 0.725791 2.189966 47 V 0.838390 3.383362 48 V 0.987799 3.651882 49 V 1.444016 2.379321 50 V 1.447099 2.345679 51 V 1.477550 2.378113 52 V 1.490192 2.432002 53 V 1.970514 4.488713 54 V 2.033767 4.425257 55 V 2.212890 8.439541 56 V 2.221546 5.786539 57 V 2.238354 6.932251 58 V 2.245908 6.869493 59 V 2.251376 8.134627 60 V 2.252818 8.406175 61 V 2.311433 5.559032 62 V 2.338983 5.555483 63 V 2.339003 5.558696 64 V 2.344549 5.509957 65 V 2.345251 5.499297 66 V 2.371978 5.729650 67 V 2.376391 5.523832 68 V 2.392399 6.202297 69 V 2.398075 6.462458 70 V 2.420482 6.033929 71 V 2.671800 4.989607 72 V 2.703658 5.182998 73 V 9.555928 37.127280 74 V 9.662763 37.172309 75 V 25.715680 43.817016 76 V 25.762401 43.887072 77 V 25.799216 43.975937 78 V 25.819519 44.061650 79 V 25.949500 44.426007 80 V 26.063117 44.613609 81 V 215.512265 552.875717 82 V 215.630979 552.978665 Total kinetic energy from orbitals= 9.194727273870D+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: H2Cl2 HCl dimer Cs Storage needed: 20710 in NPA, 27193 in NBO (********** available) GSVD: LWork= -956 too small for GESVD, short by 15776 words or 15776 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.72811 -0.13450 2 H 1 S Ryd( 2S) 0.00109 1.00476 3 H 1 S Ryd( 3S) 0.00004 1.61983 4 H 1 px Ryd( 2p) 0.00130 1.42037 5 H 1 py Ryd( 2p) 0.00395 2.09402 6 H 1 pz Ryd( 2p) 0.00126 1.41044 7 Cl 2 S Cor( 1S) 2.00000 -100.37716 8 Cl 2 S Cor( 2S) 1.99981 -10.41734 9 Cl 2 S Val( 3S) 1.88937 -0.96665 10 Cl 2 S Ryd( 4S) 0.00058 0.58653 11 Cl 2 S Ryd( 5S) 0.00011 0.69577 12 Cl 2 S Ryd( 6S) 0.00000 19.85058 13 Cl 2 S Ryd( 7S) 0.00000 205.11105 14 Cl 2 px Cor( 2p) 2.00000 -7.21741 15 Cl 2 px Val( 3p) 1.99039 -0.33554 16 Cl 2 px Ryd( 5p) 0.00037 0.55637 17 Cl 2 px Ryd( 4p) 0.00002 0.30605 18 Cl 2 px Ryd( 6p) 0.00000 4.68413 19 Cl 2 px Ryd( 7p) 0.00000 23.00920 20 Cl 2 py Cor( 2p) 1.99994 -7.22442 21 Cl 2 py Val( 3p) 1.38491 -0.30025 22 Cl 2 py Ryd( 5p) 0.00198 0.57309 23 Cl 2 py Ryd( 4p) 0.00005 0.33300 24 Cl 2 py Ryd( 6p) 0.00001 5.11250 25 Cl 2 py Ryd( 7p) 0.00000 22.90783 26 Cl 2 pz Cor( 2p) 2.00000 -7.21731 27 Cl 2 pz Val( 3p) 1.99669 -0.33561 28 Cl 2 pz Ryd( 5p) 0.00034 0.55664 29 Cl 2 pz Ryd( 4p) 0.00002 0.30718 30 Cl 2 pz Ryd( 6p) 0.00000 4.67764 31 Cl 2 pz Ryd( 7p) 0.00000 23.01064 32 Cl 2 dxy Ryd( 3d) 0.00166 0.56443 33 Cl 2 dxy Ryd( 4d) 0.00010 2.30735 34 Cl 2 dxz Ryd( 3d) 0.00001 0.52388 35 Cl 2 dxz Ryd( 4d) 0.00000 2.27539 36 Cl 2 dyz Ryd( 3d) 0.00146 0.55462 37 Cl 2 dyz Ryd( 4d) 0.00009 2.30355 38 Cl 2 dx2y2 Ryd( 3d) 0.00567 0.79778 39 Cl 2 dx2y2 Ryd( 4d) 0.00006 2.38371 40 Cl 2 dz2 Ryd( 3d) 0.00196 0.61818 41 Cl 2 dz2 Ryd( 4d) 0.00002 2.31239 42 Cl 3 S Cor( 1S) 2.00000 -100.38962 43 Cl 3 S Cor( 2S) 1.99982 -10.47662 44 Cl 3 S Val( 3S) 1.89500 -0.98882 45 Cl 3 S Ryd( 5S) 0.00085 0.61577 46 Cl 3 S Ryd( 4S) 0.00038 0.46768 47 Cl 3 S Ryd( 6S) 0.00000 23.75577 48 Cl 3 S Ryd( 7S) 0.00000 201.14833 49 Cl 3 px Cor( 2p) 1.99994 -7.25434 50 Cl 3 px Val( 3p) 1.36590 -0.32528 51 Cl 3 px Ryd( 5p) 0.00221 0.52121 52 Cl 3 px Ryd( 4p) 0.00017 0.21076 53 Cl 3 px Ryd( 6p) 0.00000 5.45996 54 Cl 3 px Ryd( 7p) 0.00000 22.50104 55 Cl 3 py Cor( 2p) 1.99999 -7.24740 56 Cl 3 py Val( 3p) 1.98235 -0.36523 57 Cl 3 py Ryd( 5p) 0.00066 0.59270 58 Cl 3 py Ryd( 4p) 0.00005 0.20475 59 Cl 3 py Ryd( 6p) 0.00000 5.35577 60 Cl 3 py Ryd( 7p) 0.00000 22.55365 61 Cl 3 pz Cor( 2p) 2.00000 -7.24693 62 Cl 3 pz Val( 3p) 1.99685 -0.36298 63 Cl 3 pz Ryd( 5p) 0.00027 0.55048 64 Cl 3 pz Ryd( 4p) 0.00013 0.14815 65 Cl 3 pz Ryd( 6p) 0.00000 5.17507 66 Cl 3 pz Ryd( 7p) 0.00000 22.59262 67 Cl 3 dxy Ryd( 3d) 0.00153 0.52676 68 Cl 3 dxy Ryd( 4d) 0.00009 2.27755 69 Cl 3 dxz Ryd( 3d) 0.00152 0.52453 70 Cl 3 dxz Ryd( 4d) 0.00009 2.27691 71 Cl 3 dyz Ryd( 3d) 0.00002 0.49195 72 Cl 3 dyz Ryd( 4d) 0.00000 2.25041 73 Cl 3 dx2y2 Ryd( 3d) 0.00615 0.77965 74 Cl 3 dx2y2 Ryd( 4d) 0.00007 2.37825 75 Cl 3 dz2 Ryd( 3d) 0.00204 0.59496 76 Cl 3 dz2 Ryd( 4d) 0.00003 2.30410 77 H 4 S Val( 1S) 0.72547 -0.15641 78 H 4 S Ryd( 3S) 0.00039 1.48143 79 H 4 S Ryd( 2S) 0.00019 1.05442 80 H 4 px Ryd( 2p) 0.00403 2.08609 81 H 4 py Ryd( 2p) 0.00121 1.38879 82 H 4 pz Ryd( 2p) 0.00126 1.38128 WARNING: Population inversion found on atom Cl 2 Population inversion found on atom Cl 3 Population inversion found on atom H 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.26424 0.00000 0.72811 0.00764 0.73576 Cl 2 -0.27558 9.99974 7.26136 0.01448 17.27558 Cl 3 -0.25611 9.99975 7.24009 0.01626 17.25611 H 4 0.26745 0.00000 0.72547 0.00709 0.73255 ======================================================================= * Total * -0.00000 19.99949 15.95504 0.04547 36.00000 Natural Population -------------------------------------------------------- Core 19.99949 ( 99.9974% of 20) Valence 15.95504 ( 99.7190% of 16) Natural Minimal Basis 35.95453 ( 99.8737% of 36) Natural Rydberg Basis 0.04547 ( 0.1263% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.73)2p( 0.01) Cl 2 [core]3S( 1.89)3p( 5.37)3d( 0.01) Cl 3 [core]3S( 1.89)3p( 5.35)3d( 0.01) H 4 1S( 0.73)2p( 0.01) 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 35.98004 0.01996 10 2 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99949 ( 99.997% of 20) Valence Lewis 15.98055 ( 99.878% of 16) ================== ============================ Total Lewis 35.98004 ( 99.945% of 36) ----------------------------------------------------- Valence non-Lewis 0.01157 ( 0.032% of 36) Rydberg non-Lewis 0.00839 ( 0.023% of 36) ================== ============================ Total non-Lewis 0.01996 ( 0.055% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99926) BD ( 1) H 1 -Cl 2 ( 36.24%) 0.6020* H 1 s( 99.46%)p 0.01( 0.54%) -0.9973 -0.0027 0.0004 0.0074 -0.0729 0.0000 ( 63.76%) 0.7985*Cl 2 s( 15.19%)p 5.54( 84.21%)d 0.04( 0.60%) 0.0000 -0.0000 -0.3892 -0.0190 -0.0028 0.0000 -0.0000 -0.0000 -0.0913 0.0035 -0.0013 -0.0001 0.0000 0.0000 0.9124 -0.0365 0.0010 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0014 0.0000 0.0000 0.0000 0.0000 0.0657 0.0063 0.0387 0.0037 2. (1.99987) BD ( 1)Cl 3 - H 4 ( 63.52%) 0.7970*Cl 3 s( 14.14%)p 6.03( 85.23%)d 0.04( 0.62%) 0.0000 0.0000 -0.3753 -0.0241 0.0026 0.0000 -0.0000 0.0000 0.9203 -0.0391 0.0035 0.0001 0.0000 0.0000 0.0616 -0.0032 -0.0014 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0679 -0.0067 0.0392 0.0040 ( 36.48%) 0.6039* H 4 s( 99.45%)p 0.01( 0.55%) -0.9972 0.0000 -0.0000 -0.0740 -0.0054 0.0000 3. (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 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. (1.99981) 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 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 5. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) -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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 6. (1.99994) 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 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 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 7. (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 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 -0.0000 0.0000 0.0000 0.0000 0.0000 8. (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 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. (1.99982) 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 -0.0001 -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 0.0000 -0.0000 10. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) -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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 11. (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 -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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 12. (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 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 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99956) LP ( 1)Cl 2 s( 84.78%)p 0.18( 15.21%)d 0.00( 0.01%) -0.0000 -0.0001 0.9207 -0.0050 -0.0009 -0.0000 -0.0000 -0.0000 -0.0225 0.0013 0.0001 0.0000 0.0000 0.0000 0.3892 -0.0115 -0.0012 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0003 0.0000 0.0000 0.0000 0.0000 0.0075 0.0010 0.0043 0.0006 14. (1.99857) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0127 -0.0001 -0.0001 -0.0000 0.0000 0.0000 0.0023 -0.0005 -0.0269 0.0067 0.0000 0.0000 0.0000 0.0000 15. (1.99845) LP ( 3)Cl 2 s( 0.02%)p99.99( 99.90%)d 3.46( 0.08%) -0.0000 -0.0000 0.0151 0.0004 -0.0010 0.0001 0.0000 -0.0000 -0.9951 -0.0132 -0.0001 -0.0001 -0.0000 0.0000 -0.0931 -0.0017 0.0009 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0269 -0.0068 -0.0000 -0.0000 -0.0000 -0.0000 -0.0048 0.0012 -0.0002 0.0001 16. (1.99966) LP ( 1)Cl 3 s( 78.92%)p 0.27( 21.07%)d 0.00( 0.01%) -0.0000 -0.0000 0.8883 -0.0063 -0.0010 -0.0001 0.0000 0.0000 0.3784 -0.0099 -0.0017 0.0003 0.0002 0.0000 -0.2595 -0.0047 -0.0023 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0010 0.0033 0.0007 17. (1.99870) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0109 0.0002 -0.0008 -0.0003 0.0000 0.0000 -0.0276 0.0067 0.0015 -0.0006 0.0000 0.0000 0.0000 0.0000 18. (1.98648) LP ( 3)Cl 3 s( 6.95%)p13.38( 92.98%)d 0.01( 0.07%) 0.0000 0.0000 0.2636 -0.0005 0.0059 0.0003 -0.0000 0.0000 0.0425 -0.0032 0.0005 0.0005 0.0001 0.0001 0.9632 0.0154 -0.0022 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0009 -0.0032 0.0018 19. (0.00134) RY*( 1) H 1 s( 37.30%)p 1.68( 62.70%) -0.0191 0.6104 -0.0111 0.7280 0.3115 0.0000 20. (0.00126) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 21. (0.00119) RY*( 3) H 1 s( 49.36%)p 1.03( 50.64%) -0.0224 0.7021 -0.0120 -0.6797 0.2108 0.0000 22. (0.00010) RY*( 4) H 1 s( 46.94%)p 1.13( 53.06%) 0.0530 0.2985 0.6144 0.0708 -0.7250 -0.0000 23. (0.00000) RY*( 5) H 1 s( 66.94%)p 0.49( 33.06%) 24. (0.00022) RY*( 1)Cl 2 s( 76.59%)p 0.21( 15.82%)d 0.10( 7.59%) 0.0000 -0.0000 0.0074 -0.6068 0.6306 -0.0010 0.0001 0.0000 -0.0012 0.0980 0.2135 0.0161 -0.0084 0.0000 -0.0308 -0.0687 0.3054 0.0489 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0354 0.0000 0.0000 0.0000 0.0000 0.2030 0.1142 0.1162 0.0669 25. (0.00003) RY*( 2)Cl 2 s( 2.54%)p35.84( 90.96%)d 2.56( 6.51%) 26. (0.00004) RY*( 3)Cl 2 s( 0.00%)p 1.00( 80.84%)d 0.24( 19.16%) 27. (0.00001) RY*( 4)Cl 2 s( 4.39%)p 0.95( 4.18%)d20.81( 91.43%) 28. (0.00000) RY*( 5)Cl 2 s( 1.26%)p78.28( 98.61%)d 0.10( 0.13%) 29. (0.00000) RY*( 6)Cl 2 s( 8.13%)p11.29( 91.78%)d 0.01( 0.09%) 30. (0.00000) RY*( 7)Cl 2 s( 0.02%)p99.99( 99.96%)d 0.69( 0.02%) 31. (0.00000) RY*( 8)Cl 2 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 32. (0.00001) RY*( 9)Cl 2 s( 0.68%)p99.99( 99.29%)d 0.04( 0.03%) 33. (0.00000) RY*(10)Cl 2 s( 98.93%)p 0.00( 0.03%)d 0.01( 1.04%) 34. (0.00000) RY*(11)Cl 2 s( 2.95%)p32.45( 95.86%)d 0.40( 1.19%) 35. (0.00000) RY*(12)Cl 2 s( 0.24%)p99.99( 99.73%)d 0.12( 0.03%) 36. (0.00000) RY*(13)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(14)Cl 2 s( 99.03%)p 0.01( 0.91%)d 0.00( 0.06%) 38. (0.00000) RY*(15)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*(16)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*(17)Cl 2 s( 0.44%)p 1.12( 0.50%)d99.99( 99.06%) 41. (0.00000) RY*(18)Cl 2 s( 0.20%)p 0.88( 0.18%)d99.99( 99.62%) 42. (0.00000) RY*(19)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(20)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(21)Cl 2 s( 0.00%)p 1.00( 17.66%)d 4.66( 82.34%) 45. (0.00000) RY*(22)Cl 2 s( 0.00%)p 1.00( 1.58%)d62.17( 98.42%) 46. (0.00000) RY*(23)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 47. (0.00000) RY*(24)Cl 2 s( 2.36%)p 0.62( 1.46%)d40.68( 96.17%) 48. (0.00000) RY*(25)Cl 2 s( 1.38%)p 0.48( 0.67%)d71.13( 97.96%) 49. (0.00000) RY*(26)Cl 2 s( 0.84%)p 0.91( 0.76%)d99.99( 98.40%) 50. (0.00065) RY*( 1)Cl 3 s( 47.11%)p 0.52( 24.57%)d 0.60( 28.31%) 0.0000 0.0000 0.0035 0.1613 0.6671 -0.0109 0.0001 0.0000 -0.0105 0.1083 0.1551 0.0378 0.0018 -0.0000 -0.0117 0.4441 0.0966 0.0377 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0939 -0.0301 0.0000 0.0000 0.0000 0.0000 -0.4375 0.1318 -0.2418 0.0786 51. (0.00020) RY*( 2)Cl 3 s( 2.61%)p34.24( 89.34%)d 3.09( 8.05%) 0.0000 0.0000 0.0026 0.0802 0.1396 0.0126 -0.0006 0.0000 -0.0208 -0.4426 -0.8193 0.0355 0.0040 -0.0000 -0.0112 0.1291 0.0739 0.0469 0.0128 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.2556 0.0845 -0.0000 -0.0000 -0.0000 -0.0000 -0.0836 -0.0080 0.0317 -0.0056 52. (0.00017) RY*( 3)Cl 3 s( 0.00%)p 1.00( 92.86%)d 0.08( 7.14%) 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 0.0000 -0.0000 -0.0044 0.4055 0.8741 0.0087 -0.0025 0.0000 0.0000 0.0226 -0.0040 0.2524 -0.0846 0.0000 0.0000 0.0000 0.0000 53. (0.00005) RY*( 4)Cl 3 s( 15.41%)p 3.27( 50.43%)d 2.22( 34.16%) 54. (0.00000) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 55. (0.00000) RY*( 6)Cl 3 s( 86.95%)p 0.08( 6.88%)d 0.07( 6.16%) 56. (0.00000) RY*( 7)Cl 3 s( 0.09%)p99.99( 99.81%)d 1.14( 0.10%) 57. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 58. (0.00000) RY*( 9)Cl 3 s( 33.86%)p 1.93( 65.21%)d 0.03( 0.92%) 59. (0.00001) RY*(10)Cl 3 s( 11.50%)p 4.57( 52.52%)d 3.13( 35.98%) 60. (0.00000) RY*(11)Cl 3 s( 0.17%)p99.99( 99.81%)d 0.15( 0.02%) 61. (0.00000) RY*(12)Cl 3 s( 0.05%)p99.99( 99.94%)d 0.22( 0.01%) 62. (0.00000) RY*(13)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 63. (0.00000) RY*(14)Cl 3 s( 99.75%)p 0.00( 0.12%)d 0.00( 0.13%) 64. (0.00000) RY*(15)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 65. (0.00000) RY*(16)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 66. (0.00000) RY*(17)Cl 3 s( 0.24%)p31.38( 7.43%)d99.99( 92.33%) 67. (0.00000) RY*(18)Cl 3 s( 0.06%)p13.14( 0.76%)d99.99( 99.18%) 68. (0.00000) RY*(19)Cl 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 69. (0.00000) RY*(20)Cl 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 70. (0.00000) RY*(21)Cl 3 s( 0.00%)p 1.00( 6.42%)d14.58( 93.58%) 71. (0.00000) RY*(22)Cl 3 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 72. (0.00000) RY*(23)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 73. (0.00000) RY*(24)Cl 3 s( 0.80%)p 0.76( 0.61%)d99.99( 98.59%) 74. (0.00001) RY*(25)Cl 3 s( 1.29%)p 2.29( 2.96%)d74.10( 95.74%) 75. (0.00000) RY*(26)Cl 3 s( 0.09%)p 4.29( 0.37%)d99.99( 99.54%) 76. (0.00126) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 77. (0.00123) RY*( 2) H 4 s( 3.46%)p27.88( 96.54%) -0.0018 0.1337 -0.1294 0.0957 -0.9779 -0.0000 78. (0.00039) RY*( 3) H 4 s( 93.64%)p 0.07( 6.36%) -0.0161 0.9658 0.0587 0.2067 0.1445 0.0000 79. (0.00018) RY*( 4) H 4 s( 95.44%)p 0.05( 4.56%) 0.0124 -0.0039 0.9768 -0.1567 -0.1452 0.0000 80. (0.00001) RY*( 5) H 4 s( 8.01%)p11.48( 91.99%) 81. (0.01154) BD*( 1) H 1 -Cl 2 ( 63.76%) 0.7985* H 1 s( 99.46%)p 0.01( 0.54%) -0.9973 -0.0027 0.0004 0.0074 -0.0729 0.0000 ( 36.24%) -0.6020*Cl 2 s( 15.19%)p 5.54( 84.21%)d 0.04( 0.60%) 0.0000 -0.0000 -0.3892 -0.0190 -0.0028 0.0000 -0.0000 -0.0000 -0.0913 0.0035 -0.0013 -0.0001 0.0000 0.0000 0.9124 -0.0365 0.0010 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0014 0.0000 0.0000 0.0000 0.0000 0.0657 0.0063 0.0387 0.0037 82. (0.00003) BD*( 1)Cl 3 - H 4 ( 36.48%) 0.6039*Cl 3 s( 14.14%)p 6.03( 85.23%)d 0.04( 0.62%) ( 63.52%) -0.7970* H 4 s( 99.45%)p 0.01( 0.55%) 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 ======================================================================================== 14. LP ( 2)Cl 2 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 3)Cl 2 -- -- 90.0 185.3 -- -- -- -- 17. LP ( 2)Cl 3 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 3)Cl 3 -- -- 90.0 87.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 4. CR ( 2)Cl 2 / 19. RY*( 1) H 1 0.68 11.66 0.080 4. CR ( 2)Cl 2 / 21. RY*( 3) H 1 0.90 11.60 0.091 14. LP ( 2)Cl 2 / 20. RY*( 2) H 1 1.35 1.75 0.043 15. LP ( 3)Cl 2 / 19. RY*( 1) H 1 0.89 1.58 0.033 15. LP ( 3)Cl 2 / 21. RY*( 3) H 1 0.65 1.52 0.028 from unit 1 to unit 2 1. BD ( 1) H 1 -Cl 2 / 50. RY*( 1)Cl 3 0.39 1.19 0.019 1. BD ( 1) H 1 -Cl 2 / 79. RY*( 4) H 4 0.05 1.78 0.009 from unit 2 to unit 1 16. LP ( 1)Cl 3 / 81. BD*( 1) H 1 -Cl 2 0.12 1.04 0.010 18. LP ( 3)Cl 3 / 23. RY*( 5) H 1 0.15 1.69 0.014 18. LP ( 3)Cl 3 / 32. RY*( 9)Cl 2 0.06 0.99 0.007 18. LP ( 3)Cl 3 / 81. BD*( 1) H 1 -Cl 2 3.32 0.58 0.039 within unit 2 9. CR ( 2)Cl 3 / 78. RY*( 3) H 4 1.25 12.00 0.109 16. LP ( 1)Cl 3 / 78. RY*( 3) H 4 0.72 2.40 0.037 17. LP ( 2)Cl 3 / 76. RY*( 1) H 4 1.37 1.74 0.044 18. LP ( 3)Cl 3 / 77. RY*( 2) H 4 1.23 1.76 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1) H 1 -Cl 2 1.99926 -0.65291 50(r),79(r) 3. CR ( 1)Cl 2 2.00000 -100.37716 4. CR ( 2)Cl 2 1.99981 -10.41747 21(v),19(v) 5. CR ( 3)Cl 2 2.00000 -7.21741 6. CR ( 4)Cl 2 1.99994 -7.22441 7. CR ( 5)Cl 2 2.00000 -7.21730 13. LP ( 1)Cl 2 1.99956 -0.89455 14. LP ( 2)Cl 2 1.99857 -0.33594 20(v) 15. LP ( 3)Cl 2 1.99845 -0.33642 19(v),21(v) 19. RY*( 1) H 1 0.00134 1.23924 20. RY*( 2) H 1 0.00126 1.41044 21. RY*( 3) H 1 0.00119 1.17869 22. RY*( 4) H 1 0.00010 2.44329 23. RY*( 5) H 1 0.00000 1.27328 24. RY*( 1)Cl 2 0.00022 0.35110 25. RY*( 2)Cl 2 0.00003 1.24038 26. RY*( 3)Cl 2 0.00004 0.19682 27. RY*( 4)Cl 2 0.00001 1.03584 28. RY*( 5)Cl 2 0.00000 0.56028 29. RY*( 6)Cl 2 0.00000 0.30497 30. RY*( 7)Cl 2 0.00000 4.69624 31. RY*( 8)Cl 2 0.00000 23.01409 32. RY*( 9)Cl 2 0.00001 0.57304 33. RY*( 10)Cl 2 0.00000 1.04752 34. RY*( 11)Cl 2 0.00000 3.49180 35. RY*( 12)Cl 2 0.00000 23.57296 36. RY*( 13)Cl 2 0.00000 0.55886 37. RY*( 14)Cl 2 0.00000 19.56518 38. RY*( 15)Cl 2 0.00000 4.88199 39. RY*( 16)Cl 2 0.00000 23.00995 40. RY*( 17)Cl 2 0.00000 0.55182 41. RY*( 18)Cl 2 0.00000 2.30448 42. RY*( 19)Cl 2 0.00000 0.52385 43. RY*( 20)Cl 2 0.00000 2.27536 44. RY*( 21)Cl 2 0.00000 0.46872 45. RY*( 22)Cl 2 0.00000 2.29430 46. RY*( 23)Cl 2 0.00000 205.12761 47. RY*( 24)Cl 2 0.00000 2.37020 48. RY*( 25)Cl 2 0.00000 0.62081 49. RY*( 26)Cl 2 0.00000 2.26419 81. BD*( 1) H 1 -Cl 2 0.01154 0.16895 ------------------------------- Total Lewis 17.99558 ( 99.9125%) Valence non-Lewis 0.01154 ( 0.0641%) Rydberg non-Lewis 0.00422 ( 0.0234%) ------------------------------- Total unit 1 18.01133 (100.0000%) Charge unit 1 -0.01133 Molecular unit 2 (HCl) 2. BD ( 1)Cl 3 - H 4 1.99987 -0.67300 8. CR ( 1)Cl 3 2.00000 -100.38962 9. CR ( 2)Cl 3 1.99982 -10.47666 78(v) 10. CR ( 3)Cl 3 1.99994 -7.25433 11. CR ( 4)Cl 3 1.99999 -7.24737 12. CR ( 5)Cl 3 2.00000 -7.24692 16. LP ( 1)Cl 3 1.99966 -0.87592 78(v),81(r) 17. LP ( 2)Cl 3 1.99870 -0.36331 76(v) 18. LP ( 3)Cl 3 1.98648 -0.41201 81(r),77(v),23(r),32(r) 50. RY*( 1)Cl 3 0.00065 0.53657 51. RY*( 2)Cl 3 0.00020 0.19029 52. RY*( 3)Cl 3 0.00017 0.10570 53. RY*( 4)Cl 3 0.00005 0.45846 54. RY*( 5)Cl 3 0.00000 0.58555 55. RY*( 6)Cl 3 0.00000 0.73216 56. RY*( 7)Cl 3 0.00000 5.48665 57. RY*( 8)Cl 3 0.00000 22.49933 58. RY*( 9)Cl 3 0.00000 0.46148 59. RY*( 10)Cl 3 0.00001 0.47330 60. RY*( 11)Cl 3 0.00000 5.36357 61. RY*( 12)Cl 3 0.00000 22.53750 62. RY*( 13)Cl 3 0.00000 0.62366 63. RY*( 14)Cl 3 0.00000 23.63143 64. RY*( 15)Cl 3 0.00000 5.17529 65. RY*( 16)Cl 3 0.00000 22.59250 66. RY*( 17)Cl 3 0.00000 0.49536 67. RY*( 18)Cl 3 0.00000 2.27414 68. RY*( 19)Cl 3 0.00000 0.52483 69. RY*( 20)Cl 3 0.00000 2.27688 70. RY*( 21)Cl 3 0.00000 0.46377 71. RY*( 22)Cl 3 0.00000 2.24785 72. RY*( 23)Cl 3 0.00000 201.16665 73. RY*( 24)Cl 3 0.00000 2.37602 74. RY*( 25)Cl 3 0.00001 0.65430 75. RY*( 26)Cl 3 0.00000 2.30839 76. RY*( 1) H 4 0.00126 1.38128 77. RY*( 2) H 4 0.00123 1.34754 78. RY*( 3) H 4 0.00039 1.52078 79. RY*( 4) H 4 0.00018 1.12326 80. RY*( 5) H 4 0.00001 2.01557 82. BD*( 1)Cl 3 - H 4 0.00003 0.14627 ------------------------------- Total Lewis 17.98446 ( 99.9767%) Valence non-Lewis 0.00003 ( 0.0002%) Rydberg non-Lewis 0.00417 ( 0.0232%) ------------------------------- Total unit 2 17.98866 (100.0000%) Charge unit 2 0.01134 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Cl2H2\ESSELMAN\14-Jun-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H2Cl2 HCl d imer Cs\\0,1\H\Cl,1,1.287742303\Cl,1,2.595236585,2,171.5416416\H,3,1.2 84187041,1,96.44448944,2,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -921.6733893\RMSD=4.731e-09\Dipole=0.5212647,0.,-0.6503255\Quadrupole= 2.3957915,-0.8892395,-1.506552,0.,-1.5770693,0.\PG=CS [SG(Cl2H2)]\\@ The archive entry for this job was punched. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 12.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 14 08:17:04 2026.