Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395356/Gau-3672778.inp" -scrdir="/scratch/webmo-1704971/395356/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3672779. 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 25-Jul-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) EmpiricalDispersi on=GD3BJ ---------------------------------------------------------------------- 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=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------- H2OCl(-1) chloride water dimer Cs --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Cl 2 B3 1 A2 3 D1 0 Variables: B1 0.992 B2 0.96227 B3 2.15359 A1 101.23174 A2 165.44658 D1 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.992000 3 1 0 0.943839 0.000000 -0.187429 4 17 0 0.541160 0.000000 3.076492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.992000 0.000000 3 H 0.962269 1.510590 0.000000 4 Cl 3.123725 2.153593 3.288667 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 8 0 0.029266 2.002194 -0.000000 2 1 0 0.201122 1.025194 -0.000000 3 1 0 -0.932772 2.023276 -0.000000 4 17 0 0.029266 -1.121531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 549.2421755 4.4723898 4.4362660 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 4 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 **** There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.9691451549 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. Nuclear repulsion after empirical dispersion term = 38.9671347450 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.27D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.788683162 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.25509 -18.94473 -9.16816 -6.92696 -6.92625 Alpha occ. eigenvalues -- -6.92615 -0.82933 -0.51190 -0.34161 -0.22392 Alpha occ. eigenvalues -- -0.14010 -0.06073 -0.05500 -0.05399 Alpha virt. eigenvalues -- 0.18184 0.21121 0.22680 0.22860 0.26505 Alpha virt. eigenvalues -- 0.29600 0.31833 0.33181 0.37501 0.40046 Alpha virt. eigenvalues -- 0.62980 0.66297 0.66885 0.67026 0.72824 Alpha virt. eigenvalues -- 0.72871 0.73086 0.73534 0.75567 0.84414 Alpha virt. eigenvalues -- 1.10373 1.14177 1.16689 1.17358 1.31653 Alpha virt. eigenvalues -- 1.33965 1.44532 1.51559 1.85964 1.88199 Alpha virt. eigenvalues -- 1.92547 2.19808 2.23800 2.45415 2.50826 Alpha virt. eigenvalues -- 2.51004 2.58352 2.59698 2.62117 2.62381 Alpha virt. eigenvalues -- 2.64245 2.64892 2.76481 2.83822 3.02246 Alpha virt. eigenvalues -- 3.17498 5.11256 5.56246 5.96036 6.95855 Alpha virt. eigenvalues -- 6.97027 7.06139 7.10984 7.30162 9.85570 Alpha virt. eigenvalues -- 26.04260 26.04590 26.16127 50.03051 215.81457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.25509 -18.94473 -9.16816 -6.92696 -6.92625 1 1 O 1S 0.00000 0.55133 -0.00000 -0.00000 -0.00000 2 2S -0.00000 0.46980 -0.00003 -0.00000 -0.00000 3 2PX -0.00000 -0.00080 -0.00003 -0.00000 0.00000 4 2PY 0.00001 -0.00071 0.00008 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00002 0.01280 0.00029 0.00001 0.00000 7 3PX 0.00001 -0.00031 0.00010 0.00001 0.00000 8 3PY -0.00002 -0.00035 -0.00040 -0.00005 -0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00005 -0.00523 -0.00077 0.00010 -0.00001 11 4PX 0.00002 -0.00032 0.00032 -0.00000 0.00001 12 4PY 0.00007 0.00034 0.00126 -0.00005 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00049 0.00372 -0.01016 -0.00015 -0.00005 15 5PX -0.00007 -0.00067 -0.00132 -0.00002 -0.00000 16 5PY 0.00020 -0.00049 0.00424 0.00006 0.00002 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 -0.00013 -0.00005 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00001 -0.00005 -0.00000 0.00000 22 6D-2 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 23 7D 0 0.00001 -0.00022 0.00017 -0.00003 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00001 0.00017 0.00011 -0.00003 -0.00001 27 7D-2 -0.00000 -0.00011 -0.00005 -0.00002 0.00001 28 2 H 1S 0.00000 -0.00002 0.00004 -0.00002 0.00000 29 2S 0.00002 -0.00006 0.00010 -0.00007 -0.00001 30 3S 0.00063 0.00042 0.01294 0.00016 0.00005 31 4PX -0.00002 0.00007 -0.00029 0.00000 0.00001 32 4PY -0.00002 -0.00080 -0.00043 -0.00012 -0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 H 1S -0.00000 -0.00016 -0.00002 0.00001 -0.00000 35 2S 0.00004 -0.00041 0.00065 -0.00003 0.00002 36 3S -0.00004 -0.00167 -0.00081 0.00000 0.00001 37 4PX 0.00001 -0.00109 0.00008 -0.00000 0.00001 38 4PY -0.00000 -0.00004 -0.00006 0.00001 -0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 Cl 1S 0.41161 0.00000 -0.12181 0.00006 -0.00001 41 2S 0.65408 -0.00000 -0.32694 0.00016 -0.00002 42 3S 0.01497 0.00004 0.49728 -0.00025 0.00003 43 4S -0.00390 -0.00008 0.61147 -0.00033 0.00003 44 5S 0.00136 0.00020 0.05632 0.00003 0.00000 45 6S -0.00080 -0.00016 -0.01904 -0.00003 -0.00001 46 7S 0.00018 -0.00068 0.00408 -0.00001 0.00000 47 7PX -0.00000 0.00000 -0.00005 0.00001 0.00008 48 7PY 0.00010 -0.00040 0.00194 0.00012 -0.00001 49 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 8PX 0.00000 0.00000 0.00001 0.07827 0.80099 51 8PY 0.00001 -0.00005 0.00044 0.80096 -0.07828 52 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 9PX 0.00000 0.00000 0.00001 -0.02652 -0.27143 54 9PY 0.00000 -0.00002 -0.00012 -0.27141 0.02653 55 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 10PX -0.00000 -0.00001 -0.00006 0.00511 0.05217 57 10PY -0.00002 0.00012 -0.00017 0.05225 -0.00510 58 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 11PX 0.00001 0.00003 0.00014 -0.00008 -0.00079 60 11PY 0.00004 -0.00010 0.00069 -0.00077 0.00008 61 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 12PX -0.00002 -0.00004 -0.00040 -0.00001 -0.00004 63 12PY -0.00017 -0.00035 -0.00346 -0.00012 0.00000 64 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 13D 0 -0.00001 -0.00004 -0.00012 -0.00004 0.00000 66 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 13D+2 -0.00001 -0.00008 -0.00019 -0.00006 0.00001 69 13D-2 0.00000 0.00001 0.00006 0.00000 0.00005 70 14D 0 0.00002 0.00013 0.00031 0.00001 0.00000 71 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 73 14D+2 0.00003 0.00024 0.00052 0.00001 -0.00000 74 14D-2 -0.00001 -0.00003 -0.00019 -0.00000 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -6.92615 -0.82933 -0.51190 -0.34161 -0.22392 1 1 O 1S 0.00000 -0.11651 0.00490 -0.00606 -0.04172 2 2S 0.00000 -0.18648 0.00790 -0.00988 -0.06802 3 2PX 0.00000 -0.03774 0.00722 0.18786 0.16027 4 2PY 0.00000 -0.03465 -0.00982 -0.15152 0.20002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.54195 -0.02379 0.02954 0.20578 7 3PX 0.00000 -0.05648 0.01079 0.26808 0.22750 8 3PY 0.00000 -0.05289 -0.01382 -0.21739 0.28461 9 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.37013 -0.02314 0.04880 0.30034 11 4PX 0.00000 -0.01992 0.00457 0.17386 0.17238 12 4PY 0.00000 -0.01978 -0.00980 -0.14869 0.22900 13 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00874 0.02767 0.04194 0.03842 15 5PX 0.00000 0.00321 0.00260 0.01717 0.03389 16 5PY 0.00000 -0.00138 -0.01413 -0.02876 0.08135 17 5PZ -0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 -0.00413 -0.00000 0.00051 0.00445 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00083 -0.00076 -0.01077 0.00014 22 6D-2 0.00000 -0.00056 -0.00005 -0.00129 -0.00261 23 7D 0 0.00000 -0.00622 -0.00050 -0.00001 0.00627 24 7D+1 -0.00000 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0.00008 73 14D+2 0.00000 0.00000 0.00041 74 14D-2 0.00000 -0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 O 1S 1.08387 2 2S 0.90937 3 2PX 0.28538 4 2PY 0.31410 5 2PZ 0.38180 6 3S 1.00052 7 3PX 0.61021 8 3PY 0.65987 9 3PZ 0.77150 10 4S 0.78579 11 4PX 0.41110 12 4PY 0.47339 13 4PZ 0.66500 14 5S 0.01468 15 5PX 0.03659 16 5PY 0.07706 17 5PZ 0.14295 18 6D 0 0.00043 19 6D+1 0.00008 20 6D-1 0.00007 21 6D+2 0.00140 22 6D-2 0.00008 23 7D 0 0.00202 24 7D+1 0.00092 25 7D-1 0.00079 26 7D+2 0.00802 27 7D-2 0.00063 28 2 H 1S 0.24509 29 2S 0.33843 30 3S -0.01202 31 4PX 0.01191 32 4PY 0.04019 33 4PZ 0.01634 34 3 H 1S 0.27425 35 2S 0.36517 36 3S 0.06634 37 4PX 0.02816 38 4PY 0.01484 39 4PZ 0.02120 40 4 Cl 1S 0.77721 41 2S 1.18783 42 3S 0.89086 43 4S 1.09405 44 5S 0.99475 45 6S 1.03529 46 7S 0.02378 47 7PX 0.05563 48 7PY 0.03666 49 7PZ 0.05392 50 8PX 1.54602 51 8PY 1.54664 52 8PZ 1.54591 53 9PX 0.42406 54 9PY 0.42304 55 9PZ 0.42426 56 10PX 0.36601 57 10PY 0.35722 58 10PZ 0.36726 59 11PX 0.97446 60 11PY 0.96752 61 11PZ 0.97744 62 12PX 0.63045 63 12PY 0.61929 64 12PZ 0.63033 65 13D 0 0.00002 66 13D+1 0.00000 67 13D-1 0.00001 68 13D+2 0.00007 69 13D-2 0.00001 70 14D 0 0.00055 71 14D+1 0.00000 72 14D-1 0.00021 73 14D+2 0.00157 74 14D-2 0.00015 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.121579 0.303601 0.274000 -0.061565 2 H 0.303601 0.310784 -0.019937 0.045495 3 H 0.274000 -0.019937 0.504520 0.011370 4 Cl -0.061565 0.045495 0.011370 17.957191 Mulliken charges: 1 1 O -0.637615 2 H 0.360057 3 H 0.230048 4 Cl -0.952490 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.047510 4 Cl -0.952490 Electronic spatial extent (au): = 275.4148 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4020 Y= 2.2909 Z= -0.0000 Tot= 2.6859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4904 YY= -36.9683 ZZ= -25.0489 XY= -3.1351 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6788 YY= -8.7991 ZZ= 3.1203 XY= -3.1351 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3148 YYY= 0.8133 ZZZ= -0.0000 XYY= -8.0365 XXY= 8.1126 XXZ= -0.0000 XZZ= -0.3354 YZZ= 2.9548 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8657 YYYY= -376.4262 ZZZZ= -35.8577 XXXY= -0.3803 XXXZ= -0.0000 YYYX= -13.9268 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -54.4844 XXZZ= -12.0742 YYZZ= -64.6763 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7746 N-N= 3.896713474496D+01 E-N=-1.360510182237D+03 KE= 5.354344026758D+02 Symmetry A' KE= 4.856772151202D+02 Symmetry A" KE= 4.975718755560D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.255092 137.006076 2 O -18.944731 29.132299 3 O -9.168158 21.498183 4 O -6.926957 20.545578 5 O -6.926251 20.547108 6 O -6.926151 20.547288 7 O -0.829330 2.645793 8 O -0.511903 3.180902 9 O -0.341613 1.840560 10 O -0.223921 2.164955 11 O -0.140095 2.214535 12 O -0.060731 2.173047 13 O -0.055004 2.104108 14 O -0.053988 2.116770 15 V 0.181839 0.670548 16 V 0.211210 0.406518 17 V 0.226799 0.409533 18 V 0.228604 0.406263 19 V 0.265047 0.413763 20 V 0.296000 0.663519 21 V 0.318332 0.633279 22 V 0.331809 0.382032 23 V 0.375011 1.003398 24 V 0.400462 1.056790 25 V 0.629800 1.596825 26 V 0.662968 1.721914 27 V 0.668851 1.708543 28 V 0.670257 1.702204 29 V 0.728240 1.517060 30 V 0.728706 1.612011 31 V 0.730863 1.615073 32 V 0.735343 1.617852 33 V 0.755674 1.414176 34 V 0.844137 2.060346 35 V 1.103730 2.806531 36 V 1.141766 2.980035 37 V 1.166885 2.895205 38 V 1.173582 2.808078 39 V 1.316526 2.260864 40 V 1.339651 1.951781 41 V 1.445322 2.017438 42 V 1.515591 3.652831 43 V 1.859638 2.812086 44 V 1.881994 2.593802 45 V 1.925467 3.438871 46 V 2.198076 2.807465 47 V 2.238003 2.822782 48 V 2.454151 4.797192 49 V 2.508260 8.256479 50 V 2.510045 8.557520 51 V 2.583515 4.682592 52 V 2.596975 6.451402 53 V 2.621172 5.574555 54 V 2.623813 5.519041 55 V 2.642448 5.500007 56 V 2.648925 5.352610 57 V 2.764814 3.985491 58 V 2.838220 5.198190 59 V 3.022464 4.755111 60 V 3.174977 5.233109 61 V 5.112560 11.751537 62 V 5.562455 11.968076 63 V 5.960362 12.205251 64 V 6.958551 10.192435 65 V 6.970272 10.211358 66 V 7.061395 10.310814 67 V 7.109836 10.336116 68 V 7.301622 10.585035 69 V 9.855697 37.133204 70 V 26.042599 43.851362 71 V 26.045898 43.859066 72 V 26.161272 44.109435 73 V 50.030512 123.726461 74 V 215.814565 552.848446 Total kinetic energy from orbitals= 5.354344026758D+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: H2OCl(-1) chloride water dimer Cs Storage needed: 16934 in NPA, 22177 in NBO (********** available) GSVD: LWork= -566 too small for GESVD, short by 12173 words or 12173 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.72899 2 O 1 S Val( 2S) 1.75445 -0.78007 3 O 1 S Ryd( 4S) 0.00140 1.48453 4 O 1 S Ryd( 3S) 0.00010 0.78415 5 O 1 S Ryd( 5S) 0.00000 49.79099 6 O 1 px Val( 2p) 1.54636 -0.10482 7 O 1 px Ryd( 3p) 0.00283 0.69338 8 O 1 px Ryd( 4p) 0.00014 1.83408 9 O 1 px Ryd( 5p) 0.00001 4.58281 10 O 1 py Val( 2p) 1.68543 -0.13096 11 O 1 py Ryd( 3p) 0.00186 0.65058 12 O 1 py Ryd( 4p) 0.00010 1.82866 13 O 1 py Ryd( 5p) 0.00002 4.51592 14 O 1 pz Val( 2p) 1.99319 -0.13518 15 O 1 pz Ryd( 3p) 0.00200 0.60127 16 O 1 pz Ryd( 4p) 0.00000 1.68298 17 O 1 pz Ryd( 5p) 0.00000 4.32619 18 O 1 dxy Ryd( 3d) 0.00134 2.06708 19 O 1 dxy Ryd( 4d) 0.00002 7.00528 20 O 1 dxz Ryd( 3d) 0.00108 1.89257 21 O 1 dxz Ryd( 4d) 0.00001 6.87141 22 O 1 dyz Ryd( 3d) 0.00092 1.88162 23 O 1 dyz Ryd( 4d) 0.00001 6.87059 24 O 1 dx2y2 Ryd( 3d) 0.00145 2.71899 25 O 1 dx2y2 Ryd( 4d) 0.00014 7.25113 26 O 1 dz2 Ryd( 3d) 0.00152 2.16112 27 O 1 dz2 Ryd( 4d) 0.00000 6.99291 28 H 2 S Val( 1S) 0.49408 0.30377 29 H 2 S Ryd( 3S) 0.00332 1.72878 30 H 2 S Ryd( 2S) 0.00005 1.37012 31 H 2 px Ryd( 2p) 0.00073 1.94058 32 H 2 py Ryd( 2p) 0.00122 2.77905 33 H 2 pz Ryd( 2p) 0.00104 1.83508 34 H 3 S Val( 1S) 0.55334 0.28081 35 H 3 S Ryd( 2S) 0.00063 1.11192 36 H 3 S Ryd( 3S) 0.00016 1.69758 37 H 3 px Ryd( 2p) 0.00071 2.83329 38 H 3 py Ryd( 2p) 0.00105 1.85489 39 H 3 pz Ryd( 2p) 0.00163 1.79372 40 Cl 4 S Cor( 1S) 2.00000 -101.02854 41 Cl 4 S Cor( 2S) 1.99999 -9.37146 42 Cl 4 S Val( 3S) 1.99551 -0.53111 43 Cl 4 S Ryd( 4S) 0.00017 0.65434 44 Cl 4 S Ryd( 5S) 0.00002 0.83855 45 Cl 4 S Ryd( 6S) 0.00000 19.62530 46 Cl 4 S Ryd( 7S) 0.00000 205.90209 47 Cl 4 px Cor( 2p) 2.00000 -6.92558 48 Cl 4 px Val( 3p) 1.99914 -0.05568 49 Cl 4 px Ryd( 4p) 0.00008 0.24653 50 Cl 4 px Ryd( 5p) 0.00000 0.72625 51 Cl 4 px Ryd( 6p) 0.00000 5.14727 52 Cl 4 px Ryd( 7p) 0.00000 23.33981 53 Cl 4 py Cor( 2p) 2.00000 -6.92625 54 Cl 4 py Val( 3p) 1.95173 -0.05493 55 Cl 4 py Ryd( 4p) 0.00019 0.27858 56 Cl 4 py Ryd( 5p) 0.00002 0.82955 57 Cl 4 py Ryd( 6p) 0.00001 5.21912 58 Cl 4 py Ryd( 7p) 0.00000 23.35723 59 Cl 4 pz Cor( 2p) 2.00000 -6.92547 60 Cl 4 pz Val( 3p) 1.99987 -0.05503 61 Cl 4 pz Ryd( 4p) 0.00012 0.24720 62 Cl 4 pz Ryd( 5p) 0.00000 0.72526 63 Cl 4 pz Ryd( 6p) 0.00000 5.14728 64 Cl 4 pz Ryd( 7p) 0.00000 23.33951 65 Cl 4 dxy Ryd( 3d) 0.00010 0.75687 66 Cl 4 dxy Ryd( 4d) 0.00000 2.60915 67 Cl 4 dxz Ryd( 3d) 0.00000 0.74890 68 Cl 4 dxz Ryd( 4d) 0.00000 2.60303 69 Cl 4 dyz Ryd( 3d) 0.00013 0.75084 70 Cl 4 dyz Ryd( 4d) 0.00000 2.60563 71 Cl 4 dx2y2 Ryd( 3d) 0.00054 0.86687 72 Cl 4 dx2y2 Ryd( 4d) 0.00001 2.66658 73 Cl 4 dz2 Ryd( 3d) 0.00020 0.78933 74 Cl 4 dz2 Ryd( 4d) 0.00000 2.62481 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Population inversion found on atom Cl 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.99420 1.99983 6.97942 0.01495 8.99420 H 2 0.49955 0.00000 0.49408 0.00636 0.50045 H 3 0.44248 0.00000 0.55334 0.00418 0.55752 Cl 4 -0.94784 9.99999 7.94625 0.00160 17.94784 ======================================================================= * Total * -1.00000 11.99983 15.97309 0.02708 28.00000 Natural Population -------------------------------------------------------- Core 11.99983 ( 99.9986% of 12) Valence 15.97309 ( 99.8318% of 16) Natural Minimal Basis 27.97292 ( 99.9033% of 28) Natural Rydberg Basis 0.02708 ( 0.0967% of 28) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.75)2p( 5.22)3p( 0.01)3d( 0.01) H 2 1S( 0.49) H 3 1S( 0.55) Cl 4 [core]3S( 2.00)3p( 5.95) 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 27.93985 0.06015 6 2 0 6 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99983 ( 99.999% of 12) Valence Lewis 15.94003 ( 99.625% of 16) ================== ============================ Total Lewis 27.93985 ( 99.785% of 28) ----------------------------------------------------- Valence non-Lewis 0.04838 ( 0.173% of 28) Rydberg non-Lewis 0.01177 ( 0.042% of 28) ================== ============================ Total non-Lewis 0.06015 ( 0.215% of 28) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99900) BD ( 1) O 1 - H 2 ( 77.13%) 0.8782* O 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.11%) 0.0000 -0.5216 -0.0072 0.0045 0.0000 -0.2002 0.0180 -0.0074 0.0010 0.8282 -0.0197 -0.0073 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0024 0.0000 0.0000 0.0000 0.0000 0.0225 0.0053 0.0218 -0.0009 ( 22.87%) 0.4783* H 2 s( 99.83%)p 0.00( 0.17%) -0.9989 -0.0195 0.0003 0.0090 -0.0405 0.0000 2. (1.99909) BD ( 1) O 1 - H 3 ( 72.30%) 0.8503* O 1 s( 21.59%)p 3.63( 78.30%)d 0.01( 0.11%) 0.0001 -0.4642 -0.0205 -0.0002 0.0001 0.8803 -0.0375 0.0007 -0.0014 -0.0785 0.0204 -0.0029 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0080 0.0223 -0.0004 ( 27.70%) 0.5263* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0000 -0.0002 -0.0339 -0.0012 0.0000 3. (1.99983) CR ( 1) O 1 s(100.00%) 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 0.0000 0.0000 0.0000 -0.0000 0.0000 4. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 2)Cl 4 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 6. (2.00000) CR ( 3)Cl 4 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 7. (2.00000) CR ( 4)Cl 4 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 8. (2.00000) CR ( 5)Cl 4 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 9. (1.99771) LP ( 1) O 1 s( 51.19%)p 0.95( 48.75%)d 0.00( 0.06%) -0.0001 0.7154 -0.0128 0.0027 0.0000 0.4260 0.0074 0.0048 0.0004 0.5530 0.0090 0.0004 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0026 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0007 0.0055 0.0003 10. (1.99718) LP ( 2) O 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0315 0.0008 -0.0003 0.0000 0.0000 -0.0232 0.0025 -0.0214 0.0022 0.0000 0.0000 0.0000 0.0000 11. (1.99994) LP ( 1)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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 0.0000 1.0000 0.0016 -0.0004 0.0007 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0054 -0.0002 0.0000 0.0000 0.0000 0.0000 12. (1.99985) LP ( 2)Cl 4 s( 70.36%)p 0.42( 29.64%)d 0.00( 0.00%) -0.0000 0.0000 0.8388 -0.0001 0.0014 0.0000 -0.0000 -0.0000 -0.5072 -0.0016 -0.0003 -0.0003 -0.0000 -0.0000 -0.1979 -0.0000 0.0011 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0005 -0.0000 13. (1.99978) LP ( 3)Cl 4 s( 21.50%)p 3.65( 78.50%)d 0.00( 0.00%) -0.0000 -0.0000 0.4637 -0.0032 -0.0015 -0.0001 0.0000 0.0000 0.8560 0.0034 0.0001 0.0004 0.0000 -0.0000 -0.2286 -0.0011 0.0003 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0000 14. (1.94748) LP ( 4)Cl 4 s( 8.14%)p11.28( 91.83%)d 0.00( 0.02%) 0.0000 -0.0000 0.2853 0.0058 -0.0016 0.0001 -0.0000 0.0000 0.1000 -0.0010 0.0001 0.0000 -0.0000 -0.0000 0.9530 -0.0059 0.0006 -0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.0002 -0.0079 0.0002 15. (0.00119) RY*( 1) O 1 s( 37.37%)p 1.65( 61.60%)d 0.03( 1.03%) 0.0000 -0.0025 0.5884 0.1656 0.0041 -0.0156 -0.3559 0.0042 0.0059 0.0215 0.6896 -0.0504 -0.1027 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0250 0.0000 0.0000 0.0000 0.0000 0.0716 -0.0655 -0.0146 -0.0064 16. (0.00010) RY*( 2) O 1 s( 17.02%)p 4.39( 74.73%)d 0.48( 8.25%) 17. (0.00003) RY*( 3) O 1 s( 0.00%)p 1.00( 82.55%)d 0.21( 17.45%) 18. (0.00000) RY*( 4) O 1 s( 66.44%)p 0.37( 24.79%)d 0.13( 8.77%) 19. (0.00000) RY*( 5) O 1 s( 2.37%)p40.87( 97.07%)d 0.23( 0.55%) 20. (0.00000) RY*( 6) O 1 s( 0.28%)p99.99( 99.65%)d 0.24( 0.07%) 21. (0.00000) RY*( 7) O 1 s( 63.40%)p 0.58( 36.58%)d 0.00( 0.02%) 22. (0.00000) RY*( 8) O 1 s( 0.10%)p99.99( 99.89%)d 0.14( 0.01%) 23. (0.00000) RY*( 9) O 1 s( 0.55%)p99.99( 99.44%)d 0.03( 0.01%) 24. (0.00000) RY*(10) O 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 25. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00( 99.01%)d 0.01( 0.99%) 26. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 27. (0.00000) RY*(13) O 1 s( 11.78%)p 0.40( 4.76%)d 7.08( 83.45%) 28. (0.00000) RY*(14) O 1 s( 0.07%)p 5.76( 0.43%)d99.99( 99.49%) 29. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 30. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 17.50%)d 4.71( 82.50%) 32. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 33. (0.00000) RY*(19) O 1 s( 0.41%)p 1.93( 0.80%)d99.99( 98.79%) 34. (0.00000) RY*(20) O 1 s( 0.16%)p 1.67( 0.27%)d99.99( 99.56%) 35. (0.00001) RY*(21) O 1 s( 0.08%)p 2.51( 0.20%)d99.99( 99.72%) 36. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 37. (0.00403) RY*( 1) H 2 s( 86.06%)p 0.16( 13.94%) -0.0334 0.9271 0.0048 -0.0223 0.3727 0.0000 38. (0.00104) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 39. (0.00094) RY*( 3) H 2 s( 6.06%)p15.50( 93.94%) -0.0078 -0.1673 0.1805 0.8510 0.4639 0.0000 40. (0.00006) RY*( 4) H 2 s( 28.01%)p 2.57( 71.99%) 41. (0.00001) RY*( 5) H 2 s( 80.04%)p 0.25( 19.96%) 42. (0.00163) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 43. (0.00114) RY*( 2) H 3 s( 6.48%)p14.42( 93.52%) 0.0086 0.2544 0.0036 -0.2206 -0.9415 -0.0000 44. (0.00059) RY*( 3) H 3 s( 93.41%)p 0.07( 6.59%) -0.0011 0.9665 -0.0066 0.0235 0.2556 0.0000 45. (0.00018) RY*( 4) H 3 s( 89.18%)p 0.12( 10.82%) -0.0110 0.0164 0.9441 0.3220 -0.0675 0.0000 46. (0.00000) RY*( 5) H 3 s( 11.05%)p 8.05( 88.95%) 47. (0.00047) RY*( 1)Cl 4 s( 10.24%)p 2.41( 24.64%)d 6.36( 65.13%) 0.0000 0.0000 -0.0050 0.3153 0.0539 0.0025 0.0002 0.0000 -0.0001 -0.1979 0.0094 0.0059 0.0029 -0.0000 -0.0160 -0.4470 0.0835 0.0041 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0157 0.0105 -0.0000 -0.0000 -0.0000 -0.0000 -0.6925 -0.0546 -0.4092 -0.0296 48. (0.00019) RY*( 2)Cl 4 s( 0.00%)p 1.00( 61.32%)d 0.63( 38.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.7804 0.0254 -0.0565 -0.0186 0.0000 0.0000 0.0097 -0.0028 0.6181 -0.0680 0.0000 0.0000 0.0000 0.0000 49. (0.00009) RY*( 3)Cl 4 s( 37.24%)p 1.57( 58.54%)d 0.11( 4.23%) 50. (0.00005) RY*( 4)Cl 4 s( 0.99%)p60.04( 59.17%)d40.43( 39.85%) 51. (0.00000) RY*( 5)Cl 4 s( 98.13%)p 0.01( 1.11%)d 0.01( 0.76%) 52. (0.00000) RY*( 6)Cl 4 s( 1.03%)p96.28( 98.80%)d 0.17( 0.18%) 53. (0.00000) RY*( 7)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 54. (0.00000) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 55. (0.00000) RY*( 9)Cl 4 s( 25.48%)p 1.32( 33.68%)d 1.60( 40.85%) 56. (0.00000) RY*(10)Cl 4 s( 18.19%)p 4.45( 81.03%)d 0.04( 0.78%) 57. (0.00000) RY*(11)Cl 4 s( 3.23%)p29.94( 96.70%)d 0.02( 0.07%) 58. (0.00000) RY*(12)Cl 4 s( 0.01%)p99.99( 99.92%)d 5.58( 0.07%) 59. (0.00000) RY*(13)Cl 4 s( 99.88%)p 0.00( 0.10%)d 0.00( 0.02%) 60. (0.00000) RY*(14)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 61. (0.00000) RY*(15)Cl 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 62. (0.00000) RY*(16)Cl 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 63. (0.00000) RY*(17)Cl 4 s( 1.14%)p29.76( 33.94%)d56.93( 64.92%) 64. (0.00000) RY*(18)Cl 4 s( 0.15%)p 2.55( 0.37%)d99.99( 99.48%) 65. (0.00000) RY*(19)Cl 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 66. (0.00000) RY*(20)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00000) RY*(21)Cl 4 s( 0.00%)p 1.00( 38.56%)d 1.59( 61.44%) 68. (0.00000) RY*(22)Cl 4 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 69. (0.00000) RY*(23)Cl 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 70. (0.00000) RY*(24)Cl 4 s( 0.81%)p 6.16( 5.02%)d99.99( 94.16%) 71. (0.00000) RY*(25)Cl 4 s( 3.29%)p 1.30( 4.30%)d28.07( 92.41%) 72. (0.00000) RY*(26)Cl 4 s( 0.19%)p14.32( 2.77%)d99.99( 97.03%) 73. (0.04811) BD*( 1) O 1 - H 2 ( 22.87%) 0.4783* O 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.11%) -0.0000 0.5216 0.0072 -0.0045 -0.0000 0.2002 -0.0180 0.0074 -0.0010 -0.8282 0.0197 0.0073 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0075 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0225 -0.0053 -0.0218 0.0009 ( 77.13%) -0.8782* H 2 s( 99.83%)p 0.00( 0.17%) 0.9989 0.0195 -0.0003 -0.0090 0.0405 -0.0000 74. (0.00027) BD*( 1) O 1 - H 3 ( 27.70%) 0.5263* O 1 s( 21.59%)p 3.63( 78.30%)d 0.01( 0.11%) -0.0001 0.4642 0.0205 0.0002 -0.0001 -0.8803 0.0375 -0.0007 0.0014 0.0785 -0.0204 0.0029 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0111 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0202 0.0080 -0.0223 0.0004 ( 72.30%) -0.8503* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0000 0.0002 0.0339 0.0012 -0.0000 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) O 1 - H 2 90.0 280.0 90.0 283.2 3.3 -- -- -- 2. BD ( 1) O 1 - H 3 90.0 178.7 90.0 175.8 3.0 -- -- -- 9. LP ( 1) O 1 -- -- 90.0 52.1 -- -- -- -- 10. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 1)Cl 4 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Cl 4 -- -- 90.0 201.2 -- -- -- -- 13. LP ( 3)Cl 4 -- -- 90.0 345.0 -- -- -- -- 14. LP ( 4)Cl 4 -- -- 90.0 84.0 -- -- -- -- 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 1. BD ( 1) O 1 - H 2 / 44. RY*( 3) H 3 0.66 1.71 0.030 2. BD ( 1) O 1 - H 3 / 37. RY*( 1) H 2 1.35 2.43 0.051 3. CR ( 1) O 1 / 37. RY*( 1) H 2 1.58 20.60 0.161 3. CR ( 1) O 1 / 45. RY*( 4) H 3 0.91 20.58 0.122 9. LP ( 1) O 1 / 37. RY*( 1) H 2 1.13 2.35 0.046 9. LP ( 1) O 1 / 39. RY*( 3) H 2 0.71 2.33 0.036 9. LP ( 1) O 1 / 43. RY*( 2) H 3 1.10 2.32 0.045 10. LP ( 2) O 1 / 38. RY*( 2) H 2 1.34 1.97 0.046 10. LP ( 2) O 1 / 42. RY*( 1) H 3 2.12 1.93 0.057 from unit 1 to unit 2 1. BD ( 1) O 1 - H 2 / 47. RY*( 1)Cl 4 0.18 1.28 0.014 9. LP ( 1) O 1 / 47. RY*( 1)Cl 4 0.07 1.20 0.008 from unit 2 to unit 1 12. LP ( 2)Cl 4 / 37. RY*( 1) H 2 0.05 2.27 0.010 12. LP ( 2)Cl 4 / 73. BD*( 1) O 1 - H 2 0.43 0.98 0.019 13. LP ( 3)Cl 4 / 73. BD*( 1) O 1 - H 2 0.19 0.75 0.011 14. LP ( 4)Cl 4 / 37. RY*( 1) H 2 0.21 1.97 0.018 14. LP ( 4)Cl 4 / 39. RY*( 3) H 2 0.23 1.95 0.019 14. LP ( 4)Cl 4 / 41. RY*( 5) H 2 0.52 1.37 0.024 14. LP ( 4)Cl 4 / 73. BD*( 1) O 1 - H 2 15.15 0.69 0.091 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99900 -0.56398 44(v),47(r) 2. BD ( 1) O 1 - H 3 1.99909 -0.55831 37(v) 3. CR ( 1) O 1 1.99983 -18.72925 37(v),45(v) 9. LP ( 1) O 1 1.99771 -0.47687 37(v),43(v),39(v),47(r) 10. LP ( 2) O 1 1.99718 -0.13696 42(v),38(v) 15. RY*( 1) O 1 0.00119 0.99000 16. RY*( 2) O 1 0.00010 0.63544 17. RY*( 3) O 1 0.00003 0.65634 18. RY*( 4) O 1 0.00000 1.20619 19. RY*( 5) O 1 0.00000 1.84957 20. RY*( 6) O 1 0.00000 4.71524 21. RY*( 7) O 1 0.00000 0.85540 22. RY*( 8) O 1 0.00000 1.80721 23. RY*( 9) O 1 0.00000 4.51975 24. RY*( 10) O 1 0.00000 49.82726 25. RY*( 11) O 1 0.00000 1.80140 26. RY*( 12) O 1 0.00000 4.38682 27. RY*( 13) O 1 0.00000 1.88496 28. RY*( 14) O 1 0.00000 6.99506 29. RY*( 15) O 1 0.00000 1.88544 30. RY*( 16) O 1 0.00000 6.87117 31. RY*( 17) O 1 0.00000 1.66215 32. RY*( 18) O 1 0.00000 6.86510 33. RY*( 19) O 1 0.00000 2.68382 34. RY*( 20) O 1 0.00000 7.23569 35. RY*( 21) O 1 0.00001 2.15504 36. RY*( 22) O 1 0.00000 6.98837 37. RY*( 1) H 2 0.00403 1.87505 38. RY*( 2) H 2 0.00104 1.83508 39. RY*( 3) H 2 0.00094 1.85178 40. RY*( 4) H 2 0.00006 2.79588 41. RY*( 5) H 2 0.00001 1.27620 42. RY*( 1) H 3 0.00163 1.79372 43. RY*( 2) H 3 0.00114 1.84043 44. RY*( 3) H 3 0.00059 1.14829 45. RY*( 4) H 3 0.00018 1.85561 46. RY*( 5) H 3 0.00000 2.64613 73. BD*( 1) O 1 - H 2 0.04811 0.59430 74. BD*( 1) O 1 - H 3 0.00027 0.61329 ------------------------------- Total Lewis 9.99281 ( 99.4096%) Valence non-Lewis 0.04838 ( 0.4813%) Rydberg non-Lewis 0.01097 ( 0.1091%) ------------------------------- Total unit 1 10.05216 (100.0000%) Charge unit 1 -0.05216 Molecular unit 2 (Cl) 4. CR ( 1)Cl 4 2.00000 -101.02854 5. CR ( 2)Cl 4 1.99999 -9.37146 73(r) 6. CR ( 3)Cl 4 2.00000 -6.92558 7. CR ( 4)Cl 4 2.00000 -6.92625 8. CR ( 5)Cl 4 2.00000 -6.92547 11. LP ( 1)Cl 4 1.99994 -0.05506 12. LP ( 2)Cl 4 1.99985 -0.39026 73(r),37(r) 13. LP ( 3)Cl 4 1.99978 -0.15748 73(r) 14. LP ( 4)Cl 4 1.94748 -0.09379 73(r),41(r),39(r),37(r) 47. RY*( 1)Cl 4 0.00047 0.71898 48. RY*( 2)Cl 4 0.00019 0.47565 49. RY*( 3)Cl 4 0.00009 0.96957 50. RY*( 4)Cl 4 0.00005 0.76795 51. RY*( 5)Cl 4 0.00000 0.83874 52. RY*( 6)Cl 4 0.00000 0.72867 53. RY*( 7)Cl 4 0.00000 5.14735 54. RY*( 8)Cl 4 0.00000 23.34657 55. RY*( 9)Cl 4 0.00000 0.58119 56. RY*( 10)Cl 4 0.00000 0.66427 57. RY*( 11)Cl 4 0.00000 5.00296 58. RY*( 12)Cl 4 0.00000 23.27905 59. RY*( 13)Cl 4 0.00000 19.56655 60. RY*( 14)Cl 4 0.00000 0.72444 61. RY*( 15)Cl 4 0.00000 5.13999 62. RY*( 16)Cl 4 0.00000 23.35303 63. RY*( 17)Cl 4 0.00000 0.61196 64. RY*( 18)Cl 4 0.00000 2.58614 65. RY*( 19)Cl 4 0.00000 0.74887 66. RY*( 20)Cl 4 0.00000 2.60300 67. RY*( 21)Cl 4 0.00000 0.54452 68. RY*( 22)Cl 4 0.00000 2.57817 69. RY*( 23)Cl 4 0.00000 205.90356 70. RY*( 24)Cl 4 0.00000 2.50650 71. RY*( 25)Cl 4 0.00000 0.71857 72. RY*( 26)Cl 4 0.00000 2.53945 ------------------------------- Total Lewis 17.94704 ( 99.9956%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00079 ( 0.0044%) ------------------------------- Total unit 2 17.94784 (100.0000%) Charge unit 2 -0.94784 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Cl1H2O1(1-)\ESSELMAN\25-J ul-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Empiri calDispersion=GD3BJ\\H2OCl(-1) chloride water dimer Cs\\-1,1\O\H,1,0.9 9199974\H,1,0.962268967,2,101.2317413\Cl,2,2.153592977,1,165.4465809,3 ,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-536.7886832\RMSD=4.419e -09\Dipole=0.3871087,0.,-0.9832416\Quadrupole=3.1035963,2.319872,-5.42 34683,0.,-4.0275657,0.\PG=CS [SG(Cl1H2O1)]\\@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:13:04 2026.