Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124651/Gau-2278.inp" -scrdir="/scratch/webmo-13362/124651/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2279. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------- H2OCl(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 0.98438 B2 0.98438 B3 1.73534 A1 111.0131 A2 110.32017 D1 -122.6114 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 0.984379 3 1 0 0.918916 0.000000 -0.352980 4 17 0 -0.877036 1.370782 -0.602622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.984379 0.000000 3 H 0.984379 1.622632 0.000000 4 Cl 1.735335 2.273061 2.273061 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032619 1.067297 0.000000 2 1 0 -0.407736 1.409138 0.811316 3 1 0 -0.407736 1.409138 -0.811316 4 17 0 0.032619 -0.668038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 305.0294462 13.3065282 12.9662502 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 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.3148141520 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 74 RedAO= T EigKep= 2.91D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5858338. 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(RM062X) = -536.199796403 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -103.00935 -20.07304 -10.14554 -7.87526 -7.86044 Alpha occ. eigenvalues -- -7.86007 -1.57226 -1.20682 -1.02125 -0.91169 Alpha occ. eigenvalues -- -0.84325 -0.66895 -0.65326 Alpha virt. eigenvalues -- -0.33834 -0.20363 -0.14701 -0.10358 -0.09150 Alpha virt. eigenvalues -- -0.06484 -0.05912 -0.03570 -0.02023 -0.01538 Alpha virt. eigenvalues -- 0.06839 0.16577 0.21505 0.23561 0.25255 Alpha virt. eigenvalues -- 0.25914 0.28089 0.28283 0.29016 0.30735 Alpha virt. eigenvalues -- 0.41575 0.65481 0.71699 0.73026 0.80913 Alpha virt. eigenvalues -- 0.91290 1.03730 1.13018 1.33813 1.34532 Alpha virt. eigenvalues -- 1.41992 1.59201 1.72953 1.73922 1.93840 Alpha virt. eigenvalues -- 2.04910 2.05902 2.09942 2.10643 2.18201 Alpha virt. eigenvalues -- 2.21563 2.21795 2.25833 2.31533 2.43303 Alpha virt. eigenvalues -- 2.62353 2.62362 4.68113 5.01491 5.48991 Alpha virt. eigenvalues -- 6.45049 6.49638 6.51198 6.70063 6.71197 Alpha virt. eigenvalues -- 9.54281 25.60378 25.64649 26.34901 49.58296 Alpha virt. eigenvalues -- 215.60323 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -103.00935 -20.07304 -10.14554 -7.87526 -7.86044 1 1 O 1S 0.00000 0.55290 -0.00002 -0.00003 0.00000 2 2S -0.00001 0.46949 -0.00007 -0.00005 0.00000 3 2PX 0.00000 -0.00114 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00045 -0.00010 -0.00010 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S 0.00002 0.00877 0.00036 0.00021 0.00000 7 3PX 0.00000 0.00014 0.00001 0.00000 0.00000 8 3PY -0.00002 0.00023 -0.00029 -0.00013 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 10 4S 0.00003 -0.00402 0.00063 -0.00006 0.00000 11 4PX -0.00004 -0.00032 -0.00053 -0.00001 0.00000 12 4PY 0.00001 0.00113 -0.00014 0.00024 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 14 5S 0.00087 0.00372 0.01203 -0.00001 0.00000 15 5PX -0.00010 -0.00013 -0.00145 0.00003 0.00000 16 5PY -0.00026 -0.00054 -0.00346 -0.00014 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00025 18 6D 0 -0.00001 0.00003 -0.00013 -0.00005 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 -0.00001 21 6D+2 -0.00001 -0.00013 -0.00014 -0.00008 0.00000 22 6D-2 0.00000 -0.00006 0.00003 0.00001 0.00000 23 7D 0 0.00004 0.00030 0.00047 0.00010 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00005 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 26 7D+2 0.00003 0.00037 0.00040 0.00016 0.00000 27 7D-2 -0.00001 -0.00008 -0.00013 -0.00002 0.00000 28 2 H 1S -0.00001 0.00004 -0.00017 -0.00005 -0.00002 29 2S -0.00004 -0.00025 -0.00054 0.00002 0.00017 30 3S -0.00020 -0.00056 -0.00283 0.00004 -0.00029 31 4PX 0.00000 -0.00021 0.00006 0.00000 0.00001 32 4PY 0.00001 0.00010 0.00005 -0.00004 -0.00005 33 4PZ 0.00001 0.00040 0.00012 0.00001 -0.00003 34 3 H 1S -0.00001 0.00004 -0.00017 -0.00005 0.00002 35 2S -0.00004 -0.00025 -0.00054 0.00002 -0.00017 36 3S -0.00020 -0.00056 -0.00283 0.00004 0.00029 37 4PX 0.00000 -0.00021 0.00006 0.00000 -0.00001 38 4PY 0.00001 0.00010 0.00005 -0.00004 0.00005 39 4PZ -0.00001 -0.00040 -0.00012 -0.00001 -0.00003 40 4 Cl 1S 0.41142 0.00000 -0.12201 0.00096 0.00000 41 2S 0.65414 0.00000 -0.32738 0.00261 0.00000 42 3S 0.01521 0.00004 0.49666 -0.00441 0.00000 43 4S -0.00397 -0.00008 0.61622 -0.00454 0.00000 44 5S 0.00157 -0.00014 0.04858 0.00039 0.00000 45 6S -0.00110 0.00068 -0.01796 0.00009 0.00000 46 7S -0.00009 -0.00125 -0.00091 -0.00012 0.00000 47 7PX 0.00000 -0.00004 0.00002 -0.00001 0.00000 48 7PY 0.00004 -0.00079 0.00044 0.00017 0.00000 49 7PZ 0.00000 0.00000 0.00000 0.00000 0.00040 50 8PX 0.00000 -0.00001 -0.00020 -0.01311 0.00000 51 8PY 0.00010 0.00002 0.00585 0.80722 0.00000 52 8PZ 0.00000 0.00000 0.00000 0.00000 0.80857 53 9PX 0.00000 0.00000 0.00007 0.00443 0.00000 54 9PY 0.00002 0.00001 -0.00195 -0.27238 0.00000 55 9PZ 0.00000 0.00000 0.00000 0.00000 -0.27328 56 10PX 0.00000 0.00002 -0.00004 -0.00078 0.00000 57 10PY -0.00011 -0.00021 0.00091 0.04758 0.00000 58 10PZ 0.00000 0.00000 0.00000 0.00000 0.04367 59 11PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 60 11PY 0.00012 0.00083 0.00052 0.00002 0.00000 61 11PZ 0.00000 0.00000 0.00000 0.00000 0.00087 62 12PX 0.00003 0.00006 0.00034 0.00000 0.00000 63 12PY -0.00038 0.00036 -0.00487 -0.00034 0.00000 64 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 65 13D 0 -0.00001 0.00000 -0.00093 -0.00052 0.00000 66 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 67 13D-1 0.00000 0.00000 0.00000 0.00000 0.00093 68 13D+2 -0.00002 0.00002 -0.00164 -0.00090 0.00000 69 13D-2 0.00000 0.00000 -0.00008 -0.00005 0.00000 70 14D 0 0.00002 -0.00028 0.00056 0.00005 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 -0.00017 73 14D+2 0.00003 -0.00051 0.00087 0.00008 0.00000 74 14D-2 0.00001 0.00000 0.00014 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.86007 -1.57226 -1.20682 -1.02125 -0.91169 1 1 O 1S 0.00000 -0.11372 0.02704 0.00000 0.02129 2 2S 0.00000 -0.18736 0.04521 0.00000 0.03559 3 2PX 0.00002 -0.03044 0.02834 0.00000 -0.15248 4 2PY 0.00000 -0.00278 -0.09704 0.00000 0.16960 5 2PZ 0.00000 0.00000 0.00000 0.25082 0.00000 6 3S 0.00000 0.54203 -0.14031 0.00000 -0.10527 7 3PX 0.00001 -0.04959 0.04325 0.00000 -0.22537 8 3PY 0.00001 -0.00967 -0.14889 0.00000 0.26039 9 3PZ 0.00000 0.00000 0.00000 0.37147 0.00000 10 4S 0.00012 0.39019 -0.10099 0.00000 -0.18405 11 4PX 0.00005 -0.01752 0.02497 0.00000 -0.17996 12 4PY 0.00000 -0.02910 -0.09023 0.00000 0.22091 13 4PZ 0.00000 0.00000 0.00000 0.25221 0.00000 14 5S -0.00037 -0.09807 -0.09383 0.00000 0.07041 15 5PX 0.00011 0.00547 0.01040 0.00000 -0.01335 16 5PY -0.00006 0.02798 0.02963 0.00000 -0.01318 17 5PZ 0.00000 0.00000 0.00000 -0.01887 0.00000 18 6D 0 0.00000 0.00305 -0.00299 0.00000 0.00186 19 6D+1 0.00000 0.00000 0.00000 -0.00909 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00451 0.00000 21 6D+2 0.00000 -0.00055 -0.00268 0.00000 0.00334 22 6D-2 -0.00001 -0.00206 0.00214 0.00000 -0.00307 23 7D 0 0.00003 -0.00432 -0.00739 0.00000 0.00132 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0.00000 -0.01120 0.00000 0.00000 0.00234 65 13D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 69 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10PX 0.16096 57 10PY 0.00000 0.04671 58 10PZ 0.00000 0.00000 0.15868 59 11PX 0.25651 0.00000 0.00000 0.75216 60 11PY 0.00000 0.06423 0.00000 0.00000 0.17594 61 11PZ 0.00000 0.00000 0.25242 0.00000 0.00000 62 12PX 0.04964 0.00000 0.00000 0.25600 0.00000 63 12PY 0.00000 0.00497 0.00000 0.00000 0.02423 64 12PZ 0.00000 0.00000 0.04913 0.00000 0.00000 65 13D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 69 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 11PZ 0.73915 62 12PX 0.00000 0.22025 63 12PY 0.00000 0.00000 0.01102 64 12PZ 0.25309 0.00000 0.00000 0.21728 65 13D 0 0.00000 0.00000 0.00000 0.00000 0.00051 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 0.00000 0.00000 0.00000 0.00000 0.00000 69 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D 0 0.00000 0.00000 0.00000 0.00000 0.00036 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 0.00000 0.00000 0.00000 0.00000 0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 13D+1 0.00000 67 13D-1 0.00000 0.00025 68 13D+2 0.00000 0.00000 0.00152 69 13D-2 0.00000 0.00000 0.00000 0.00042 70 14D 0 0.00000 0.00000 0.00000 0.00000 0.00127 71 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 14D-1 0.00000 0.00031 0.00000 0.00000 0.00000 73 14D+2 0.00000 0.00000 0.00110 0.00000 0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00044 0.00000 71 72 73 74 71 14D+1 0.00003 72 14D-1 0.00000 0.00191 73 14D+2 0.00000 0.00000 0.00408 74 14D-2 0.00000 0.00000 0.00000 0.00239 Gross orbital populations: 1 1 1 O 1S 1.08658 2 2S 0.90806 3 2PX 0.38839 4 2PY 0.27084 5 2PZ 0.30028 6 3S 0.99386 7 3PX 0.80429 8 3PY 0.61545 9 3PZ 0.66424 10 4S 0.77616 11 4PX 0.58699 12 4PY 0.46314 13 4PZ 0.42499 14 5S -0.16259 15 5PX 0.02334 16 5PY -0.03848 17 5PZ -0.03013 18 6D 0 0.00030 19 6D+1 0.00098 20 6D-1 0.00042 21 6D+2 0.00031 22 6D-2 0.00030 23 7D 0 0.00217 24 7D+1 0.00608 25 7D-1 0.00607 26 7D+2 0.00726 27 7D-2 0.00800 28 2 H 1S 0.23699 29 2S 0.27884 30 3S 0.02044 31 4PX 0.01714 32 4PY 0.01198 33 4PZ 0.02791 34 3 H 1S 0.23699 35 2S 0.27884 36 3S 0.02044 37 4PX 0.01714 38 4PY 0.01198 39 4PZ 0.02791 40 4 Cl 1S 0.77701 41 2S 1.18798 42 3S 0.88889 43 4S 1.09490 44 5S 1.06921 45 6S 1.01928 46 7S 0.03985 47 7PX -0.03689 48 7PY 0.01624 49 7PZ -0.03725 50 8PX 1.54361 51 8PY 1.56834 52 8PZ 1.54403 53 9PX 0.43579 54 9PY 0.39146 55 9PZ 0.43506 56 10PX 0.42772 57 10PY 0.16668 58 10PZ 0.42348 59 11PX 1.16664 60 11PY 0.39748 61 11PZ 1.15661 62 12PX 0.45557 63 12PY 0.04866 64 12PZ 0.46315 65 13D 0 0.00163 66 13D+1 0.00000 67 13D-1 0.00086 68 13D+2 0.00487 69 13D-2 0.00144 70 14D 0 0.00786 71 14D+1 0.00005 72 14D-1 0.00850 73 14D+2 0.02401 74 14D-2 0.01340 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.432048 0.327064 0.327064 0.021108 2 H 0.327064 0.287585 -0.018334 -0.003004 3 H 0.327064 -0.018334 0.287585 -0.003004 4 Cl 0.021108 -0.003004 -0.003004 16.690996 Mulliken charges: 1 1 O -0.107284 2 H 0.406690 3 H 0.406690 4 Cl 0.293904 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.706096 4 Cl 0.293904 Electronic spatial extent (au): = 107.7628 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7189 Y= 3.5388 Z= 0.0000 Tot= 3.9341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0522 YY= -6.5972 ZZ= -13.9602 XY= -3.0656 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5157 YY= 5.9393 ZZ= -1.4237 XY= -3.0656 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0137 YYY= 10.0464 ZZZ= 0.0000 XYY= -4.3254 XXY= 2.5983 XXZ= 0.0000 XZZ= -1.7530 YZZ= 6.8478 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4205 YYYY= -59.5684 ZZZZ= -15.6007 XXXY= 0.6203 XXXZ= 0.0000 YYYX= -5.4000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9776 XXZZ= -5.2942 YYZZ= -10.0917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8414 N-N= 5.831481415198D+01 E-N=-1.382290250317D+03 KE= 5.350205146838D+02 Symmetry A' KE= 4.847378711903D+02 Symmetry A" KE= 5.028264349351D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -103.009351 136.941783 2 O -20.073042 29.228435 3 O -10.145538 21.570469 4 O -7.875258 20.615621 5 O -7.860442 20.678722 6 O -7.860074 20.680033 7 O -1.572265 2.685952 8 O -1.206824 3.092528 9 O -1.021251 1.948468 10 O -0.911693 2.507042 11 O -0.843251 2.422350 12 O -0.668947 2.514132 13 O -0.653256 2.624723 14 V -0.338336 2.882290 15 V -0.203631 1.057894 16 V -0.147005 0.816957 17 V -0.103577 0.488851 18 V -0.091501 0.365975 19 V -0.064838 0.501665 20 V -0.059119 0.397831 21 V -0.035696 0.552126 22 V -0.020234 0.523773 23 V -0.015377 0.450604 24 V 0.068394 0.724095 25 V 0.165773 1.297717 26 V 0.215049 1.427794 27 V 0.235607 1.614712 28 V 0.252550 1.581252 29 V 0.259139 1.592375 30 V 0.280886 1.623999 31 V 0.282826 1.608196 32 V 0.290163 1.832829 33 V 0.307351 1.627012 34 V 0.415755 2.234696 35 V 0.654809 2.326701 36 V 0.716992 2.142944 37 V 0.730260 2.608211 38 V 0.809130 3.700398 39 V 0.912897 2.168769 40 V 1.037298 2.419266 41 V 1.130180 3.168546 42 V 1.338129 2.445608 43 V 1.345316 3.313076 44 V 1.419923 2.783315 45 V 1.592008 3.882186 46 V 1.729534 3.843523 47 V 1.739218 3.824868 48 V 1.938396 4.805165 49 V 2.049098 6.878107 50 V 2.059023 7.100740 51 V 2.099416 5.343617 52 V 2.106433 5.751687 53 V 2.182008 5.189425 54 V 2.215632 5.604232 55 V 2.217951 5.328290 56 V 2.258331 4.330328 57 V 2.315326 5.037662 58 V 2.433029 5.961157 59 V 2.623532 5.131266 60 V 2.623620 5.455349 61 V 4.681133 11.844836 62 V 5.014912 11.998801 63 V 5.489909 12.266043 64 V 6.450491 10.298314 65 V 6.496383 10.352317 66 V 6.511982 10.352488 67 V 6.700632 10.623885 68 V 6.711970 10.690410 69 V 9.542808 37.273559 70 V 25.603782 43.925721 71 V 25.646492 44.022731 72 V 26.349013 45.719125 73 V 49.582957 123.721898 74 V 215.603226 553.060620 Total kinetic energy from orbitals= 5.350205146838D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124651/Gau-2279.EIn" output file "/scratch/webmo-13362/124651/Gau-2279.EOu" message file "/scratch/webmo-13362/124651/Gau-2279.EMs" fchk file "/scratch/webmo-13362/124651/Gau-2279.EFC" mat. el file "/scratch/webmo-13362/124651/Gau-2279.EUF" Writing Wrt12E file "/scratch/webmo-13362/124651/Gau-2279.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2775 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H2OCl(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -20.07301 2 O 1 s Val( 2s) 1.70283 -1.30508 3 O 1 s Ryd( 3s) 0.00080 0.51992 4 O 1 s Ryd( 4s) 0.00040 2.26638 5 O 1 s Ryd( 5s) 0.00000 47.85833 6 O 1 px Val( 2p) 1.88195 -0.80426 7 O 1 px Ryd( 4p) 0.00041 0.49941 8 O 1 px Ryd( 3p) 0.00053 0.96071 9 O 1 px Ryd( 5p) 0.00000 4.76327 10 O 1 py Val( 2p) 1.46392 -0.75960 11 O 1 py Ryd( 4p) 0.00018 0.58672 12 O 1 py Ryd( 3p) 0.00047 0.65672 13 O 1 py Ryd( 5p) 0.00001 4.71009 14 O 1 pz Val( 2p) 1.58308 -0.77928 15 O 1 pz Ryd( 3p) 0.00154 0.47053 16 O 1 pz Ryd( 4p) 0.00011 0.83166 17 O 1 pz Ryd( 5p) 0.00001 5.36627 18 O 1 dxy Ryd( 3d) 0.00338 1.24730 19 O 1 dxy Ryd( 4d) 0.00000 6.43799 20 O 1 dxz Ryd( 3d) 0.00605 1.60103 21 O 1 dxz Ryd( 4d) 0.00001 6.52937 22 O 1 dyz Ryd( 3d) 0.00183 1.38422 23 O 1 dyz Ryd( 4d) 0.00000 6.49032 24 O 1 dx2y2 Ryd( 3d) 0.00609 1.31755 25 O 1 dx2y2 Ryd( 4d) 0.00001 6.57320 26 O 1 dz2 Ryd( 3d) 0.00244 1.45080 27 O 1 dz2 Ryd( 4d) 0.00000 6.53927 28 H 2 s Val( 1s) 0.40685 -0.15204 29 H 2 s Ryd( 2s) 0.00064 1.32635 30 H 2 s Ryd( 3s) 0.00019 0.81681 31 H 2 px Ryd( 2p) 0.00046 1.68597 32 H 2 py Ryd( 2p) 0.00018 1.67387 33 H 2 pz Ryd( 2p) 0.00029 2.11738 34 H 3 s Val( 1s) 0.40685 -0.15204 35 H 3 s Ryd( 2s) 0.00064 1.32635 36 H 3 s Ryd( 3s) 0.00019 0.81681 37 H 3 px Ryd( 2p) 0.00046 1.68597 38 H 3 py Ryd( 2p) 0.00018 1.67387 39 H 3 pz Ryd( 2p) 0.00029 2.11738 40 Cl 4 s Cor( 1s) 2.00000 -102.89672 41 Cl 4 s Cor( 2s) 1.99999 -10.25793 42 Cl 4 s Val( 3s) 1.94210 -1.14722 43 Cl 4 s Ryd( 4s) 0.00173 1.04740 44 Cl 4 s Ryd( 5s) 0.00006 1.51422 45 Cl 4 s Ryd( 6s) 0.00000 18.14558 46 Cl 4 s Ryd( 7s) 0.00000 206.01362 47 Cl 4 px Cor( 2p) 2.00000 -7.86002 48 Cl 4 px Val( 3p) 1.99520 -0.66804 49 Cl 4 px Ryd( 4p) 0.00060 0.29470 50 Cl 4 px Ryd( 5p) 0.00004 1.32701 51 Cl 4 px Ryd( 6p) 0.00003 6.78935 52 Cl 4 px Ryd( 7p) 0.00000 19.04056 53 Cl 4 py Cor( 2p) 1.99999 -7.87535 54 Cl 4 py Val( 3p) 0.58112 -0.50819 55 Cl 4 py Ryd( 4p) 0.00386 0.31092 56 Cl 4 py Ryd( 6p) 0.00005 2.53906 57 Cl 4 py Ryd( 5p) 0.00008 6.52469 58 Cl 4 py Ryd( 7p) 0.00000 17.77168 59 Cl 4 pz Cor( 2p) 2.00000 -7.86039 60 Cl 4 pz Val( 3p) 1.98785 -0.67068 61 Cl 4 pz Ryd( 4p) 0.00054 0.29249 62 Cl 4 pz Ryd( 5p) 0.00003 1.41540 63 Cl 4 pz Ryd( 6p) 0.00000 6.74980 64 Cl 4 pz Ryd( 7p) 0.00000 18.97255 65 Cl 4 dxy Ryd( 3d) 0.00292 0.45114 66 Cl 4 dxy Ryd( 4d) 0.00004 2.14656 67 Cl 4 dxz Ryd( 3d) 0.00005 0.34151 68 Cl 4 dxz Ryd( 4d) 0.00001 2.02914 69 Cl 4 dyz Ryd( 3d) 0.00205 0.48759 70 Cl 4 dyz Ryd( 4d) 0.00004 2.16338 71 Cl 4 dx2y2 Ryd( 3d) 0.00630 0.76681 72 Cl 4 dx2y2 Ryd( 4d) 0.00004 2.35064 73 Cl 4 dz2 Ryd( 3d) 0.00200 0.49113 74 Cl 4 dz2 Ryd( 4d) 0.00001 2.14726 Population inversion found on atom O 1 Population inversion found on atom H 2 Population inversion found on atom H 3 Population inversion found on atom Cl 4 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.65606 2.00000 6.63179 0.02427 8.65606 H 2 0.59139 0.00000 0.40685 0.00176 0.40861 H 3 0.59139 0.00000 0.40685 0.00176 0.40861 Cl 4 0.47328 9.99998 6.50626 0.02049 16.52672 ==================================================================== * Total * 1.00000 11.99998 13.95174 0.04828 26.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 13.95174 ( 99.6553% of 14) Natural Minimal Basis 25.95172 ( 99.8143% of 26) Natural Rydberg Basis 0.04828 ( 0.1857% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.70)2p( 4.93)3d( 0.02) H 2 1s( 0.41) H 3 1s( 0.41) Cl 4 [core]3s( 1.94)3p( 4.56)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 25.97659 0.02341 6 3 0 4 0 0 2 2 1.61 24.30019 1.69981 6 1 0 6 1 3 3 2 1.59 24.30019 1.69981 6 1 0 6 1 3 4 2 1.58 25.15282 0.84718 6 1 0 6 0 2 5 2 1.47 25.15282 0.84718 6 1 0 6 0 2 6 2 1.44 24.63733 1.36267 6 0 0 7 0 3 7 2 1.90 25.97659 0.02341 6 3 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 13.97662 ( 99.833% of 14) ================== ============================= Total Lewis 25.97659 ( 99.910% of 26) ----------------------------------------------------- Valence non-Lewis 0.01271 ( 0.049% of 26) Rydberg non-Lewis 0.01070 ( 0.041% of 26) ================== ============================= Total non-Lewis 0.02341 ( 0.090% of 26) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1)Cl 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 3. (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 4. (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 5. (1.99999) 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 6. (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 7. (1.99659) LP ( 1) O 1 s( 25.13%)p 2.97( 74.70%)d 0.01( 0.16%) 0.0000 0.5012 -0.0041 -0.0100 -0.0001 0.8426 0.0099 0.0149 0.0002 0.1918 -0.0014 0.0057 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0004 0.0170 0.0003 8. (1.99956) LP ( 1)Cl 4 s( 88.07%)p 0.14( 11.92%)d 0.00( 0.00%) 0.0000 0.0000 0.9385 0.0041 0.0005 0.0001 0.0000 0.0000 -0.2876 -0.0038 -0.0002 0.0006 0.0001 0.0000 -0.1907 0.0110 0.0033 -0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0012 0.0000 0.0000 0.0000 0.0000 0.0003 0.0016 0.0006 0.0008 9. (1.99637) LP ( 2)Cl 4 s( 8.04%)p11.43( 91.91%)d 0.01( 0.05%) 0.0000 0.0000 0.2836 -0.0033 -0.0018 -0.0005 0.0000 0.0000 0.9574 0.0107 0.0006 0.0000 0.0000 0.0000 -0.0492 0.0006 0.0025 -0.0018 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0209 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0013 0.0030 -0.0008 10. (1.98970) LP ( 3)Cl 4 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 0.0121 0.0007 0.0003 0.0001 0.0000 0.0000 -0.0039 0.0015 0.0274 -0.0043 0.0000 0.0000 0.0000 0.0000 11. (1.99824) BD ( 1) O 1- H 2 ( 79.84%) 0.8936* O 1 s( 27.86%)p 2.58( 71.86%)d 0.01( 0.29%) 0.0000 0.5277 0.0088 0.0021 0.0001 -0.3776 -0.0016 -0.0005 0.0005 0.2794 -0.0048 -0.0027 0.0008 0.7056 -0.0117 -0.0034 0.0008 -0.0176 -0.0003 -0.0436 -0.0013 0.0120 0.0011 0.0132 0.0003 0.0182 -0.0001 ( 20.16%) 0.4490* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0022 -0.0006 0.0113 -0.0106 -0.0255 12. (1.99824) BD ( 1) O 1- H 3 ( 79.84%) 0.8936* O 1 s( 27.86%)p 2.58( 71.86%)d 0.01( 0.29%) 0.0000 0.5277 0.0088 0.0021 0.0001 -0.3776 -0.0016 -0.0005 0.0005 0.2794 -0.0048 -0.0027 0.0008 -0.7056 0.0117 0.0034 -0.0008 -0.0176 -0.0003 0.0436 0.0013 -0.0120 -0.0011 0.0132 0.0003 0.0182 -0.0001 ( 20.16%) 0.4490* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0022 -0.0006 0.0113 -0.0106 0.0255 13. (1.99792) BD ( 1) O 1-Cl 4 ( 73.15%) 0.8553* O 1 s( 19.09%)p 4.22( 80.56%)d 0.02( 0.34%) 0.0000 0.4366 -0.0166 0.0093 -0.0001 -0.0568 -0.0105 -0.0005 -0.0009 -0.8956 -0.0075 0.0136 0.0019 0.0000 0.0000 0.0000 0.0000 0.0247 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0029 -0.0237 0.0005 ( 26.85%) 0.5181*Cl 4 s( 4.13%)p22.88( 94.39%)d 0.36( 1.49%) 0.0000 0.0000 0.1954 -0.0555 0.0005 0.0003 0.0000 0.0000 -0.0081 -0.0019 -0.0003 -0.0008 -0.0002 0.0000 0.9681 -0.0809 -0.0018 -0.0028 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0021 0.0000 0.0000 0.0000 0.0000 -0.1054 -0.0069 -0.0593 -0.0037 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00555) BD*( 1) O 1- H 2 ( 20.16%) 0.4490* O 1 s( 27.86%)p 2.58( 71.86%)d 0.01( 0.29%) 0.0000 -0.5277 -0.0088 -0.0021 -0.0001 0.3776 0.0016 0.0005 -0.0005 -0.2794 0.0048 0.0027 -0.0008 -0.7056 0.0117 0.0034 -0.0008 0.0176 0.0003 0.0436 0.0013 -0.0120 -0.0011 -0.0132 -0.0003 -0.0182 0.0001 ( 79.84%) -0.8936* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 -0.0022 0.0006 -0.0113 0.0106 0.0255 15. (0.00555) BD*( 1) O 1- H 3 ( 20.16%) 0.4490* O 1 s( 27.86%)p 2.58( 71.86%)d 0.01( 0.29%) 0.0000 -0.5277 -0.0088 -0.0021 -0.0001 0.3776 0.0016 0.0005 -0.0005 -0.2794 0.0048 0.0027 -0.0008 0.7056 -0.0117 -0.0034 0.0008 0.0176 0.0003 -0.0436 -0.0013 0.0120 0.0011 -0.0132 -0.0003 -0.0182 0.0001 ( 79.84%) -0.8936* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 -0.0022 0.0006 -0.0113 0.0106 -0.0255 16. (0.00160) BD*( 1) O 1-Cl 4 ( 26.85%) 0.5181* O 1 s( 19.09%)p 4.22( 80.56%)d 0.02( 0.34%) 0.0000 0.4366 -0.0166 0.0093 -0.0001 -0.0568 -0.0105 -0.0005 -0.0009 -0.8956 -0.0075 0.0136 0.0019 0.0000 0.0000 0.0000 0.0000 0.0247 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0029 -0.0237 0.0005 ( 73.15%) -0.8553*Cl 4 s( 4.13%)p22.88( 94.39%)d 0.36( 1.49%) 0.0000 0.0000 0.1954 -0.0555 0.0005 0.0003 0.0000 0.0000 -0.0081 -0.0019 -0.0003 -0.0008 -0.0002 0.0000 0.9681 -0.0809 -0.0018 -0.0028 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0021 0.0000 0.0000 0.0000 0.0000 -0.1054 -0.0069 -0.0593 -0.0037 17. (0.00265) RY ( 1) O 1 s( 0.00%)p 1.00( 46.23%)d 1.16( 53.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 -0.6595 0.1605 -0.0326 0.0000 0.0000 0.0083 -0.0417 0.7320 0.0006 0.0000 0.0000 0.0000 0.0000 18. (0.00145) RY ( 2) O 1 s( 12.29%)p 0.78( 9.56%)d 6.36( 78.15%) 0.0000 0.0118 0.2903 0.1959 -0.0096 0.0064 -0.1720 0.2182 0.0064 0.0219 -0.0122 -0.1324 -0.0136 0.0000 0.0000 0.0000 0.0000 0.8788 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0355 -0.0129 0.0866 -0.0128 19. (0.00024) RY ( 3) O 1 s( 3.43%)p14.99( 51.48%)d13.13( 45.08%) 0.0000 -0.0121 0.1310 -0.0829 -0.1009 -0.0277 -0.0724 0.2727 -0.0651 0.0412 0.2070 0.6083 -0.1249 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0131 0.0000 0.0000 0.0000 0.0000 -0.6060 -0.0370 -0.2822 -0.0339 20. (0.00000) RY ( 4) O 1 s( 0.13%)p99.99( 94.98%)d38.34( 4.89%) 21. (0.00000) RY ( 5) O 1 s( 1.98%)p48.25( 95.45%)d 1.30( 2.57%) 22. (0.00000) RY ( 6) O 1 s( 8.65%)p 9.70( 83.95%)d 0.86( 7.40%) 23. (0.00000) RY ( 7) O 1 s( 45.46%)p 0.83( 37.77%)d 0.37( 16.76%) 24. (0.00000) RY ( 8) O 1 s( 1.40%)p28.41( 39.81%)d41.95( 58.79%) 25. (0.00000) RY ( 9) O 1 s( 13.17%)p 4.72( 62.19%)d 1.87( 24.63%) 26. (0.00000) RY (10) O 1 s( 0.00%)p 1.00( 56.58%)d 0.77( 43.42%) 27. (0.00000) RY (11) O 1 s( 0.00%)p 1.00( 95.55%)d 0.05( 4.45%) 28. (0.00000) RY (12) O 1 s( 60.85%)p 0.33( 19.90%)d 0.32( 19.25%) 29. (0.00000) RY (13) O 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 30. (0.00000) RY (14) O 1 s( 0.01%)p 1.00( 0.68%)d99.99( 99.31%) 31. (0.00000) RY (15) O 1 s( 0.00%)p 1.00( 1.49%)d65.97( 98.51%) 32. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 33. (0.00000) RY (17) O 1 s( 89.64%)p 0.03( 2.29%)d 0.09( 8.07%) 34. (0.00000) RY (18) O 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 35. (0.00000) RY (19) O 1 s( 23.00%)p 2.11( 48.55%)d 1.24( 28.44%) 36. (0.00000) RY (20) O 1 s( 22.39%)p 0.77( 17.18%)d 2.70( 60.43%) 37. (0.00000) RY (21) O 1 s( 0.20%)p41.29( 8.37%)d99.99( 91.43%) 38. (0.00000) RY (22) O 1 s( 17.46%)p 1.63( 28.43%)d 3.10( 54.11%) 39. (0.00078) RY ( 1) H 2 s( 72.27%)p 0.38( 27.73%) -0.0061 0.8501 0.0026 0.5232 0.0292 0.0515 40. (0.00037) RY ( 2) H 2 s( 29.53%)p 2.39( 70.47%) -0.0016 0.3943 -0.3739 -0.6021 -0.5834 -0.0424 41. (0.00023) RY ( 3) H 2 s( 67.64%)p 0.48( 32.36%) 0.0046 0.3043 0.7641 -0.4986 0.2402 -0.1316 42. (0.00002) RY ( 4) H 2 s( 16.26%)p 5.15( 83.74%) 43. (0.00000) RY ( 5) H 2 s( 14.38%)p 5.95( 85.62%) 44. (0.00078) RY ( 1) H 3 s( 72.27%)p 0.38( 27.73%) -0.0061 0.8501 0.0026 0.5232 0.0292 -0.0515 45. (0.00037) RY ( 2) H 3 s( 29.53%)p 2.39( 70.47%) -0.0016 0.3943 -0.3739 -0.6021 -0.5834 0.0424 46. (0.00023) RY ( 3) H 3 s( 67.64%)p 0.48( 32.36%) 0.0046 0.3043 0.7641 -0.4986 0.2402 0.1316 47. (0.00002) RY ( 4) H 3 s( 16.26%)p 5.15( 83.74%) 48. (0.00000) RY ( 5) H 3 s( 14.38%)p 5.95( 85.62%) 49. (0.00238) RY ( 1)Cl 4 s( 1.16%)p16.06( 18.71%)d68.79( 80.13%) 0.0000 0.0000 -0.0021 -0.0636 0.0856 -0.0165 -0.0003 0.0000 -0.0164 -0.3484 0.1319 0.1094 -0.0012 0.0000 -0.0187 -0.1519 -0.0047 -0.1121 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8869 -0.0198 0.0000 0.0000 0.0000 0.0000 -0.1101 -0.0098 -0.0414 -0.0173 50. (0.00086) RY ( 2)Cl 4 s( 0.00%)p 1.00( 33.12%)d 2.02( 66.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.5408 0.1958 0.0079 -0.0063 0.0000 0.0000 -0.1330 0.0440 0.8036 0.0583 0.0000 0.0000 0.0000 0.0000 51. (0.00029) RY ( 3)Cl 4 s( 12.48%)p 2.40( 29.96%)d 4.61( 57.56%) 0.0000 0.0000 0.0161 -0.0444 0.3498 0.0143 0.0007 0.0000 -0.0084 0.3870 -0.0702 0.0148 0.0114 0.0000 0.0880 0.0687 0.1987 -0.3038 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1844 -0.1170 0.0000 0.0000 0.0000 0.0000 0.5990 -0.1829 0.3537 -0.1026 52. (0.00001) RY ( 4)Cl 4 s( 4.36%)p 8.74( 38.07%)d13.22( 57.57%) 53. (0.00000) RY ( 5)Cl 4 s( 7.98%)p 6.92( 55.24%)d 4.61( 36.78%) 54. (0.00000) RY ( 6)Cl 4 s( 0.00%)p 1.00( 51.70%)d 0.93( 48.30%) 55. (0.00000) RY ( 7)Cl 4 s( 1.59%)p30.31( 48.17%)d31.61( 50.25%) 56. (0.00000) RY ( 8)Cl 4 s( 99.85%)p 0.00( 0.13%)d 0.00( 0.02%) 57. (0.00000) RY ( 9)Cl 4 s( 18.14%)p 2.93( 53.20%)d 1.58( 28.66%) 58. (0.00000) RY (10)Cl 4 s( 0.18%)p99.99( 98.87%)d 5.41( 0.95%) 59. (0.00000) RY (11)Cl 4 s( 5.29%)p10.81( 57.20%)d 7.09( 37.50%) 60. (0.00000) RY (12)Cl 4 s( 4.50%)p16.71( 75.20%)d 4.51( 20.30%) 61. (0.00000) RY (13)Cl 4 s( 1.51%)p58.53( 88.42%)d 6.67( 10.07%) 62. (0.00000) RY (14)Cl 4 s( 28.83%)p 2.09( 60.19%)d 0.38( 10.98%) 63. (0.00000) RY (15)Cl 4 s( 5.06%)p17.97( 90.85%)d 0.81( 4.09%) 64. (0.00000) RY (16)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 65. (0.00000) RY (17)Cl 4 s( 0.00%)p 1.00( 94.87%)d 0.05( 5.13%) 66. (0.00000) RY (18)Cl 4 s( 0.00%)p 1.00( 95.47%)d 0.05( 4.53%) 67. (0.00000) RY (19)Cl 4 s( 85.35%)p 0.08( 7.00%)d 0.09( 7.65%) 68. (0.00000) RY (20)Cl 4 s( 0.00%)p 1.00( 1.93%)d50.69( 98.07%) 69. (0.00000) RY (21)Cl 4 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 70. (0.00000) RY (22)Cl 4 s( 10.10%)p 4.49( 45.33%)d 4.41( 44.58%) 71. (0.00000) RY (23)Cl 4 s( 0.00%)p 1.00( 22.62%)d 3.42( 77.38%) 72. (0.00000) RY (24)Cl 4 s( 84.58%)p 0.16( 13.76%)d 0.02( 1.66%) 73. (0.00000) RY (25)Cl 4 s( 0.43%)p 9.19( 3.94%)d99.99( 95.63%) 74. (0.00000) RY (26)Cl 4 s( 28.38%)p 0.62( 17.54%)d 1.91( 54.09%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. LP ( 1) O 1 -- -- 90.0 13.2 -- -- -- -- 9. LP ( 2)Cl 4 -- -- 90.0 359.9 -- -- -- -- 10. LP ( 3)Cl 4 -- -- 176.9 95.9 -- -- -- -- 11. BD ( 1) O 1- H 2 34.5 142.2 34.5 144.5 1.3 -- -- -- 12. BD ( 1) O 1- H 3 145.5 142.2 145.5 144.5 1.3 -- -- -- 13. BD ( 1) O 1-Cl 4 90.0 270.0 90.0 266.1 3.9 90.0 91.4 1.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. LP ( 1) O 1 39. RY ( 1) H 2 0.96 2.35 0.042 7. LP ( 1) O 1 44. RY ( 1) H 3 0.96 2.35 0.042 7. LP ( 1) O 1 49. RY ( 1)Cl 4 1.87 1.54 0.048 9. LP ( 2)Cl 4 18. RY ( 2) O 1 1.34 1.77 0.043 10. LP ( 3)Cl 4 14. BD*( 1) O 1- H 2 1.49 0.78 0.031 10. LP ( 3)Cl 4 15. BD*( 1) O 1- H 3 1.49 0.78 0.031 10. LP ( 3)Cl 4 17. RY ( 1) O 1 1.75 1.62 0.048 11. BD ( 1) O 1- H 2 16. BD*( 1) O 1-Cl 4 0.72 0.92 0.023 12. BD ( 1) O 1- H 3 16. BD*( 1) O 1-Cl 4 0.72 0.92 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2OCl) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -20.07301 2. CR ( 1)Cl 4 2.00000 -102.89672 3. CR ( 2)Cl 4 1.99999 -10.25793 4. CR ( 3)Cl 4 2.00000 -7.86002 5. CR ( 4)Cl 4 1.99999 -7.87535 6. CR ( 5)Cl 4 2.00000 -7.86039 7. LP ( 1) O 1 1.99659 -0.92425 49(v),39(v),44(v) 8. LP ( 1)Cl 4 1.99956 -1.10279 9. LP ( 2)Cl 4 1.99637 -0.70625 18(v) 10. LP ( 3)Cl 4 1.98970 -0.67103 17(v),14(v),15(v) 11. BD ( 1) O 1- H 2 1.99824 -1.18721 16(g) 12. BD ( 1) O 1- H 3 1.99824 -1.18721 16(g) 13. BD ( 1) O 1-Cl 4 1.99792 -1.08438 ------ non-Lewis ---------------------------------- 14. BD*( 1) O 1- H 2 0.00555 0.11326 15. BD*( 1) O 1- H 3 0.00555 0.11326 16. BD*( 1) O 1-Cl 4 0.00160 -0.26724 17. RY ( 1) O 1 0.00265 0.94619 18. RY ( 2) O 1 0.00145 1.06346 19. RY ( 3) O 1 0.00024 1.47717 20. RY ( 4) O 1 0.00000 3.16329 21. RY ( 5) O 1 0.00000 0.70305 22. RY ( 6) O 1 0.00000 2.22368 23. RY ( 7) O 1 0.00000 2.00255 24. RY ( 8) O 1 0.00000 3.33597 25. RY ( 9) O 1 0.00000 4.16456 26. RY (10) O 1 0.00000 1.24141 27. RY (11) O 1 0.00000 0.59732 28. RY (12) O 1 0.00000 1.99490 29. RY (13) O 1 0.00000 5.30532 30. RY (14) O 1 0.00000 6.42538 31. RY (15) O 1 0.00000 1.59942 32. RY (16) O 1 0.00000 6.49286 33. RY (17) O 1 0.00000 44.35827 34. RY (18) O 1 0.00000 6.48868 35. RY (19) O 1 0.00000 2.25832 36. RY (20) O 1 0.00000 4.85191 37. RY (21) O 1 0.00000 1.55720 38. RY (22) O 1 0.00000 6.81076 39. RY ( 1) H 2 0.00078 1.43015 40. RY ( 2) H 2 0.00037 1.10570 41. RY ( 3) H 2 0.00023 1.50977 42. RY ( 4) H 2 0.00002 1.49304 43. RY ( 5) H 2 0.00000 2.07558 44. RY ( 1) H 3 0.00078 1.43015 45. RY ( 2) H 3 0.00037 1.10570 46. RY ( 3) H 3 0.00023 1.50977 47. RY ( 4) H 3 0.00002 1.49304 48. RY ( 5) H 3 0.00000 2.07558 49. RY ( 1)Cl 4 0.00238 0.61292 50. RY ( 2)Cl 4 0.00086 0.47031 51. RY ( 3)Cl 4 0.00029 0.62691 52. RY ( 4)Cl 4 0.00001 1.85887 53. RY ( 5)Cl 4 0.00000 3.42117 54. RY ( 6)Cl 4 0.00000 1.68525 55. RY ( 7)Cl 4 0.00000 1.81696 56. RY ( 8)Cl 4 0.00000 206.30177 57. RY ( 9)Cl 4 0.00000 1.35559 58. RY (10)Cl 4 0.00000 1.27489 59. RY (11)Cl 4 0.00000 2.31993 60. RY (12)Cl 4 0.00000 16.34150 61. RY (13)Cl 4 0.00000 2.53404 62. RY (14)Cl 4 0.00000 7.59725 63. RY (15)Cl 4 0.00000 17.56456 64. RY (16)Cl 4 0.00000 1.18815 65. RY (17)Cl 4 0.00000 5.23244 66. RY (18)Cl 4 0.00000 19.75264 67. RY (19)Cl 4 0.00000 0.81365 68. RY (20)Cl 4 0.00000 0.35953 69. RY (21)Cl 4 0.00000 2.03565 70. RY (22)Cl 4 0.00000 8.33403 71. RY (23)Cl 4 0.00000 1.72826 72. RY (24)Cl 4 0.00000 14.90599 73. RY (25)Cl 4 0.00000 0.53002 74. RY (26)Cl 4 0.00000 1.43102 ------------------------------- Total Lewis 25.97659 ( 99.9100%) Valence non-Lewis 0.01271 ( 0.0489%) Rydberg non-Lewis 0.01070 ( 0.0411%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 1 1 4 3 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1005461 words of 99971442 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.02341, f(w)=0.50092 converged after 2 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.02341 0.00174 0.50092 0.56863 0.56863 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. O 1 1 1 1 2. H 1 0 0 0 3. H 1 0 0 0 4. Cl 1 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 99.47 2 0.26 ( O 1- H 2), O 1-Cl 4, H 2, (Cl 4) 3 0.26 ( O 1- H 3), O 1-Cl 4, H 3, (Cl 4) --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. O t 1.0000 0.9974 0.9974 1.0053 c --- 0.4021 0.4021 0.5370 i --- 0.5953 0.5953 0.4683 2. H t 0.9974 0.0026 0.0000 0.0000 c 0.4021 --- 0.0000 0.0000 i 0.5953 --- 0.0000 0.0000 3. H t 0.9974 0.0000 0.0026 0.0000 c 0.4021 0.0000 --- 0.0000 i 0.5953 0.0000 --- 0.0000 4. Cl t 1.0053 0.0000 0.0000 2.9947 c 0.5370 0.0000 0.0000 --- i 0.4683 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 3.0000 1.3411 1.6589 2. H 0.9974 0.4021 0.5953 3. H 0.9974 0.4021 0.5953 4. Cl 1.0053 0.5370 0.4683 $NRTSTR STR ! Wgt = 99.47% LONE 1 1 4 3 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1254434 words Maximum scratch memory used by G09NBO was 36206 words Read Unf file /scratch/webmo-13362/124651/Gau-2279.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H2OCl(+1) NAtoms= 4 NBasis= 74 NBsUse= 74 ICharg= 1 Multip= 1 NE= 26 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -536.199796403 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RM062X\6-311+G(2d,p)\Cl1H2O1(1+)\ZDANOVSKAIA\2 7-May-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Ge om=Connectivity\\H2OCl(+1)\\1,1\O\H,1,0.984378711\H,1,0.984378711,2,11 1.013098\Cl,1,1.735335,2,110.3201664,3,-122.6114011,0\\Version=EM64L-G 09RevD.01\State=1-A'\HF=-536.1997964\RMSD=5.274e-09\Dipole=1.1439256,- 0.6850957,0.7860058\Quadrupole=0.8653222,-0.7151209,-0.1502013,-3.5689 845,1.3218613,-2.4522945\PG=CS [SG(Cl1O1),X(H2)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 24.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat May 27 16:24:49 2017.