Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122280/Gau-1321177.inp" -scrdir="/scratch/webmo-1704971/122280/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1321178. 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). 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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 10-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------- OSCl2 thionyl chloride ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.44554 B2 2.1385 B3 2.1385 A1 107.99389 A2 107.99389 D1 105.17776 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.445541 3 17 0 2.033901 0.000000 -0.660615 4 17 0 -0.532505 -1.962955 -0.660615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.445541 0.000000 3 Cl 2.138496 2.927908 0.000000 4 Cl 2.138496 2.927908 3.231042 0.000000 Stoichiometry Cl2OS Framework group CS[SG(OS),X(Cl2)] 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 16 0 0.175833 0.727366 0.000000 2 8 0 -1.098959 1.408904 0.000000 3 17 0 0.175833 -0.673797 1.615521 4 17 0 0.175833 -0.673797 -1.615521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9128366 2.6184663 1.8382410 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 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 S 3 1.00 0.000000000000 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 S 1 1.00 0.000000000000 0.5560090000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2131830000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4204030000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1360450000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4050000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 P 2 1.00 0.000000000000 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 P 1 1.00 0.000000000000 0.8079940000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2774600000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7714100000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1300000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 4 0 S 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 85 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. 132 basis functions, 216 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 277.9643283691 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= 132 RedAO= T EigKep= 8.17D-04 NBF= 79 53 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 79 53 ExpMin= 4.05D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (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=57859610. 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) = -1393.90441769 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (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 -- -101.58531-101.58531 -89.06688 -19.20060 -9.49855 Alpha occ. eigenvalues -- -9.49855 -8.13572 -7.26276 -7.26276 -7.25360 Alpha occ. eigenvalues -- -7.25360 -7.25350 -7.25350 -6.09826 -6.09817 Alpha occ. eigenvalues -- -6.09183 -1.13707 -0.89044 -0.84854 -0.69522 Alpha occ. eigenvalues -- -0.52085 -0.51450 -0.49311 -0.38784 -0.38117 Alpha occ. eigenvalues -- -0.36052 -0.34950 -0.33847 -0.32619 Alpha virt. eigenvalues -- -0.12765 -0.10984 -0.02469 0.00670 0.03479 Alpha virt. eigenvalues -- 0.03687 0.05871 0.06210 0.08302 0.08727 Alpha virt. eigenvalues -- 0.08870 0.09511 0.11801 0.12823 0.15582 Alpha virt. eigenvalues -- 0.19060 0.20143 0.22463 0.22934 0.24313 Alpha virt. eigenvalues -- 0.27100 0.28737 0.30933 0.32188 0.35239 Alpha virt. eigenvalues -- 0.35340 0.39653 0.42670 0.43042 0.43655 Alpha virt. eigenvalues -- 0.43858 0.45070 0.45422 0.46201 0.46820 Alpha virt. eigenvalues -- 0.50156 0.58400 0.58746 0.61510 0.62257 Alpha virt. eigenvalues -- 0.64122 0.69990 0.76474 0.78802 1.03492 Alpha virt. eigenvalues -- 1.06690 1.07019 1.08291 1.12199 1.43671 Alpha virt. eigenvalues -- 1.44578 1.46218 1.60622 1.66475 1.71494 Alpha virt. eigenvalues -- 1.74757 1.74959 1.92936 2.04491 2.05844 Alpha virt. eigenvalues -- 2.09532 2.17273 2.22266 2.23808 2.24663 Alpha virt. eigenvalues -- 2.24919 2.30120 2.32286 2.32816 2.33211 Alpha virt. eigenvalues -- 2.39223 2.41350 2.44265 2.47791 2.51900 Alpha virt. eigenvalues -- 2.54038 2.65317 2.75785 2.79382 4.93293 Alpha virt. eigenvalues -- 4.93374 5.07146 6.65769 6.67493 6.82156 Alpha virt. eigenvalues -- 6.83432 7.16444 8.02155 9.66496 9.67578 Alpha virt. eigenvalues -- 17.20150 17.29698 17.39584 25.79558 25.79691 Alpha virt. eigenvalues -- 25.80807 25.82701 26.33749 26.41250 49.80022 Alpha virt. eigenvalues -- 189.15914 215.64911 215.66598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.58531-101.58531 -89.06688 -19.20060 -9.49855 1 1 S 1S -0.00000 0.00000 0.41090 0.00000 0.00000 2 2S 0.00000 0.00000 0.65437 -0.00001 0.00000 3 3S -0.00000 0.00000 0.01537 0.00010 0.00000 4 4S 0.00001 0.00000 -0.00468 -0.00032 0.00000 5 5S -0.00012 0.00000 0.00218 0.00064 0.00000 6 6S 0.00048 0.00000 -0.00155 0.00325 0.00000 7 7S -0.00100 0.00000 -0.00008 -0.00522 0.00000 8 7PX 0.00003 0.00000 -0.00023 0.00212 0.00000 9 7PY 0.00040 0.00000 -0.00000 0.00080 0.00000 10 7PZ 0.00000 -0.00039 0.00000 0.00000 -0.00779 11 8PX 0.00000 0.00000 -0.00013 0.00001 0.00000 12 8PY 0.00000 0.00000 -0.00006 0.00000 0.00000 13 8PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 14 9PX -0.00000 0.00000 0.00005 -0.00001 0.00000 15 9PY -0.00000 0.00000 0.00002 -0.00002 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 17 10PX 0.00002 0.00000 -0.00001 -0.00001 0.00000 18 10PY 0.00002 0.00000 -0.00008 0.00014 0.00000 19 10PZ 0.00000 -0.00002 0.00000 0.00000 -0.00018 20 11PX -0.00011 0.00000 -0.00061 -0.00267 0.00000 21 11PY -0.00005 0.00000 0.00046 0.00114 0.00000 22 11PZ 0.00000 0.00011 0.00000 0.00000 0.00184 23 12PX 0.00003 0.00000 0.00060 -0.00058 0.00000 24 12PY -0.00033 0.00000 -0.00009 -0.00106 0.00000 25 12PZ 0.00000 0.00021 0.00000 0.00000 0.00410 26 13D 0 -0.00000 0.00000 -0.00001 -0.00008 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00007 28 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 29 13D+2 0.00000 0.00000 0.00000 0.00006 0.00000 30 13D-2 -0.00000 0.00000 -0.00003 -0.00010 0.00000 31 14D 0 0.00001 0.00000 -0.00019 -0.00040 0.00000 32 14D+1 0.00000 -0.00002 0.00000 0.00000 -0.00029 33 14D-1 0.00000 -0.00008 0.00000 0.00000 -0.00122 34 14D+2 -0.00002 0.00000 0.00020 0.00050 0.00000 35 14D-2 -0.00002 0.00000 -0.00022 -0.00068 0.00000 36 2 O 1S 0.00000 0.00000 0.00000 0.55129 0.00000 37 2S -0.00001 0.00000 -0.00001 0.46983 0.00000 38 2PX -0.00000 0.00000 0.00004 0.00122 0.00000 39 2PY 0.00000 0.00000 -0.00002 -0.00066 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00005 0.00000 0.00016 0.01358 0.00000 42 3PX 0.00000 0.00000 -0.00012 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0.00000 0.00000 0.00000 -0.00000 116 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 117 11PX 0.00000 0.00000 0.00000 0.00000 -0.01624 118 11PY 0.00000 0.00000 0.00000 0.00000 -0.00000 119 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 120 12PX 0.00000 0.00000 0.00000 0.00000 -0.02688 121 12PY 0.00000 0.00000 0.00000 0.00000 -0.00000 122 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 13D+1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 125 13D-1 -0.00000 0.00000 0.00000 -0.00000 0.00000 126 13D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 127 13D-2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 128 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 14D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 130 14D-1 -0.00000 0.00000 0.00000 -0.00000 0.00000 131 14D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 132 14D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 107 108 109 110 106 7PY 0.00521 107 7PZ -0.00000 0.00565 108 8PX 0.00000 0.00000 1.39815 109 8PY 0.00044 -0.00000 -0.00000 1.38591 110 8PZ -0.00000 0.00045 0.00000 -0.00000 1.37871 111 9PX -0.00000 -0.00000 0.24825 -0.00000 0.00000 112 9PY -0.00010 0.00000 -0.00000 0.24580 -0.00000 113 9PZ 0.00000 -0.00010 0.00000 -0.00000 0.24437 114 10PX -0.00000 -0.00000 -0.02067 0.00000 -0.00000 115 10PY -0.00202 0.00000 0.00000 -0.01154 0.00000 116 10PZ 0.00000 -0.00204 -0.00000 0.00000 -0.00618 117 11PX -0.00000 -0.00000 -0.07067 0.00000 0.00000 118 11PY -0.01257 0.00000 -0.00000 -0.06222 0.00000 119 11PZ 0.00000 -0.01281 -0.00000 0.00000 -0.05723 120 12PX -0.00000 -0.00000 -0.01176 -0.00000 -0.00000 121 12PY -0.02006 0.00000 -0.00000 -0.00984 0.00000 122 12PZ 0.00000 -0.01953 -0.00000 0.00000 -0.00871 123 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 9PX 0.16342 112 9PY -0.00000 0.16162 113 9PZ 0.00000 -0.00000 0.16055 114 10PX 0.00232 0.00000 0.00000 0.14083 115 10PY -0.00000 0.00150 -0.00000 -0.00000 0.12370 116 10PZ -0.00000 -0.00000 0.00102 0.00000 -0.00000 117 11PX 0.01234 -0.00000 0.00000 0.21973 -0.00000 118 11PY -0.00000 0.01085 -0.00000 0.00000 0.19192 119 11PZ 0.00000 -0.00000 0.00997 0.00000 -0.00000 120 12PX 0.00250 0.00000 0.00000 0.05071 0.00000 121 12PY 0.00000 0.00209 -0.00000 0.00000 0.04226 122 12PZ 0.00000 -0.00000 0.00185 0.00000 -0.00000 123 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 10PZ 0.11361 117 11PX -0.00000 0.64127 118 11PY -0.00000 -0.00000 0.56103 119 11PZ 0.17552 0.00000 -0.00000 0.51352 120 12PX 0.00000 0.26009 0.00000 0.00000 0.26462 121 12PY -0.00000 0.00000 0.21736 -0.00000 0.00000 122 12PZ 0.03725 0.00000 -0.00000 0.19209 0.00000 123 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 124 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 125 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 126 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 127 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 129 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 130 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 131 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 12PY 0.21622 122 12PZ -0.00000 0.18561 123 13D 0 0.00000 0.00000 0.00020 124 13D+1 0.00000 0.00000 -0.00000 0.00007 125 13D-1 0.00000 0.00000 0.00000 -0.00000 0.00055 126 13D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 127 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 128 14D 0 0.00000 0.00000 0.00024 -0.00000 0.00000 129 14D+1 0.00000 0.00000 -0.00000 0.00012 0.00000 130 14D-1 0.00000 0.00000 0.00000 -0.00000 0.00050 131 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 132 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 13D+2 0.00013 127 13D-2 0.00000 0.00006 128 14D 0 -0.00000 0.00000 0.00174 129 14D+1 -0.00000 0.00000 -0.00000 0.00097 130 14D-1 0.00000 0.00000 0.00000 0.00000 0.00244 131 14D+2 0.00014 0.00000 0.00000 0.00000 0.00000 132 14D-2 0.00000 0.00009 0.00000 0.00000 0.00000 131 132 131 14D+2 0.00087 132 14D-2 0.00000 0.00073 Gross orbital populations: 1 1 1 S 1S 0.77492 2 2S 1.19150 3 3S 0.93735 4 4S 1.04968 5 5S 1.21139 6 6S 0.65683 7 7S 0.10241 8 7PX 0.02559 9 7PY 0.05061 10 7PZ 0.06120 11 8PX 0.62382 12 8PY 0.61589 13 8PZ 0.61476 14 9PX 1.33712 15 9PY 1.34086 16 9PZ 1.34133 17 10PX 0.38530 18 10PY 0.28544 19 10PZ 0.27150 20 11PX 0.61302 21 11PY 0.64479 22 11PZ 0.64532 23 12PX 0.06959 24 12PY 0.05942 25 12PZ 0.05265 26 13D 0 0.00945 27 13D+1 0.01280 28 13D-1 0.01541 29 13D+2 0.01965 30 13D-2 0.01851 31 14D 0 0.06102 32 14D+1 0.08510 33 14D-1 0.11866 34 14D+2 0.11084 35 14D-2 0.06477 36 2 O 1S 1.08409 37 2S 0.90909 38 2PX 0.30889 39 2PY 0.31423 40 2PZ 0.32527 41 3S 1.04038 42 3PX 0.67098 43 3PY 0.66047 44 3PZ 0.67531 45 4S 0.92718 46 4PX 0.42656 47 4PY 0.50498 48 4PZ 0.55117 49 5S -0.07025 50 5PX -0.03458 51 5PY 0.00178 52 5PZ 0.02608 53 6D 0 0.00038 54 6D+1 0.00043 55 6D-1 0.00013 56 6D+2 0.00070 57 6D-2 0.00096 58 7D 0 0.00372 59 7D+1 0.01040 60 7D-1 0.00230 61 7D+2 0.01098 62 7D-2 0.01261 63 3 Cl 1S 0.77734 64 2S 1.18760 65 3S 0.89339 66 4S 1.09028 67 5S 1.03297 68 6S 1.02898 69 7S -0.08656 70 7PX -0.04287 71 7PY -0.02936 72 7PZ -0.03055 73 8PX 1.54346 74 8PY 1.54705 75 8PZ 1.54917 76 9PX 0.42878 77 9PY 0.42211 78 9PZ 0.41818 79 10PX 0.39230 80 10PY 0.35307 81 10PZ 0.33002 82 11PX 1.06023 83 11PY 0.94777 84 11PZ 0.88310 85 12PX 0.54613 86 12PY 0.42933 87 12PZ 0.37100 88 13D 0 0.00071 89 13D+1 0.00027 90 13D-1 0.00190 91 13D+2 0.00046 92 13D-2 0.00022 93 14D 0 0.00693 94 14D+1 0.00340 95 14D-1 0.01494 96 14D+2 0.00404 97 14D-2 0.00282 98 4 Cl 1S 0.77734 99 2S 1.18760 100 3S 0.89339 101 4S 1.09028 102 5S 1.03297 103 6S 1.02898 104 7S -0.08656 105 7PX -0.04287 106 7PY -0.02936 107 7PZ -0.03055 108 8PX 1.54346 109 8PY 1.54705 110 8PZ 1.54917 111 9PX 0.42878 112 9PY 0.42211 113 9PZ 0.41818 114 10PX 0.39230 115 10PY 0.35307 116 10PZ 0.33002 117 11PX 1.06023 118 11PY 0.94777 119 11PZ 0.88310 120 12PX 0.54613 121 12PY 0.42933 122 12PZ 0.37100 123 13D 0 0.00071 124 13D+1 0.00027 125 13D-1 0.00190 126 13D+2 0.00046 127 13D-2 0.00022 128 14D 0 0.00693 129 14D+1 0.00340 130 14D-1 0.01494 131 14D+2 0.00404 132 14D-2 0.00282 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.089526 0.234008 0.077480 0.077480 2 O 0.234008 8.257176 -0.063469 -0.063469 3 Cl 0.077480 -0.063469 17.068605 -0.003987 4 Cl 0.077480 -0.063469 -0.003987 17.068605 Mulliken charges: 1 1 S 0.521506 2 O -0.364247 3 Cl -0.078630 4 Cl -0.078630 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.521506 2 O -0.364247 3 Cl -0.078630 4 Cl -0.078630 Electronic spatial extent (au): = 596.9447 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3893 Y= 0.3886 Z= 0.0000 Tot= 1.4427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9677 YY= -43.3305 ZZ= -43.4824 XY= 2.4231 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0408 YY= 0.5964 ZZ= 0.4445 XY= 2.4231 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2880 YYY= 0.6063 ZZZ= -0.0000 XYY= 2.6916 XXY= -0.9809 XXZ= 0.0000 XZZ= -0.9671 YZZ= -2.1059 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.5995 YYYY= -219.2392 ZZZZ= -434.3339 XXXY= 32.3007 XXXZ= -0.0000 YYYX= 34.4476 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -56.0569 XXZZ= -92.5463 YYZZ= -102.0960 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 9.4590 N-N= 2.779643283691D+02 E-N=-3.867358154528D+03 KE= 1.390922998321D+03 Symmetry A' KE= 8.899601833909D+02 Symmetry A" KE= 5.009628149298D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.585308 137.005679 2 O -101.585308 137.005693 3 O -89.066875 121.056298 4 O -19.200597 29.130782 5 O -9.498547 21.498400 6 O -9.498545 21.498486 7 O -8.135725 18.445813 8 O -7.262760 20.535127 9 O -7.262760 20.535042 10 O -7.253601 20.551365 11 O -7.253601 20.551270 12 O -7.253504 20.551499 13 O -7.253504 20.551463 14 O -6.098261 17.599202 15 O -6.098166 17.602318 16 O -6.091825 17.615732 17 O -1.137074 2.900726 18 O -0.890435 2.889976 19 O -0.848541 3.184397 20 O -0.695218 3.301210 21 O -0.520851 2.245384 22 O -0.514498 2.505082 23 O -0.493108 2.226071 24 O -0.387836 2.347965 25 O -0.381169 2.182611 26 O -0.360524 2.341105 27 O -0.349497 2.437934 28 O -0.338475 2.521326 29 O -0.326186 2.643545 30 V -0.127647 2.881076 31 V -0.109836 2.806626 32 V -0.024693 1.710355 33 V 0.006697 0.460441 34 V 0.034792 0.397786 35 V 0.036865 0.329851 36 V 0.058715 0.446076 37 V 0.062100 0.342519 38 V 0.083021 0.337314 39 V 0.087271 0.486975 40 V 0.088702 0.334540 41 V 0.095108 0.492860 42 V 0.118009 0.372964 43 V 0.128232 0.545794 44 V 0.155818 0.529188 45 V 0.190598 0.987533 46 V 0.201431 1.147885 47 V 0.224634 1.188420 48 V 0.229344 0.678183 49 V 0.243130 0.961773 50 V 0.270999 0.990138 51 V 0.287365 0.962935 52 V 0.309330 1.406533 53 V 0.321876 1.242744 54 V 0.352387 1.358726 55 V 0.353404 1.705953 56 V 0.396529 1.784794 57 V 0.426700 1.581156 58 V 0.430423 1.612043 59 V 0.436553 1.567774 60 V 0.438583 1.594282 61 V 0.450703 1.616846 62 V 0.454223 1.702969 63 V 0.462010 1.698114 64 V 0.468195 1.772788 65 V 0.501563 1.926590 66 V 0.583998 2.147660 67 V 0.587462 2.007052 68 V 0.615099 2.047629 69 V 0.622573 2.143710 70 V 0.641223 2.232175 71 V 0.699899 2.725989 72 V 0.764735 3.448257 73 V 0.788021 2.324139 74 V 1.034924 3.157434 75 V 1.066901 3.191127 76 V 1.070193 2.691607 77 V 1.082907 3.617690 78 V 1.121993 3.756788 79 V 1.436713 2.425156 80 V 1.445782 2.505330 81 V 1.462175 4.539061 82 V 1.606222 5.243415 83 V 1.664754 5.059505 84 V 1.714937 5.247125 85 V 1.747569 4.005296 86 V 1.749586 4.057826 87 V 1.929357 4.543000 88 V 2.044910 5.218591 89 V 2.058442 5.218399 90 V 2.095318 5.291520 91 V 2.172728 7.526830 92 V 2.222658 7.467813 93 V 2.238079 8.184440 94 V 2.246629 7.941084 95 V 2.249187 7.991860 96 V 2.301199 6.081980 97 V 2.322861 5.750312 98 V 2.328159 5.556960 99 V 2.332115 5.733934 100 V 2.392232 6.458251 101 V 2.413498 6.072952 102 V 2.442650 5.525961 103 V 2.477907 5.575050 104 V 2.518995 5.782087 105 V 2.540385 5.771942 106 V 2.653167 5.581013 107 V 2.757846 6.550614 108 V 2.793818 6.703645 109 V 4.932928 11.781019 110 V 4.933737 11.781969 111 V 5.071460 12.413628 112 V 6.657692 10.143909 113 V 6.674930 10.161492 114 V 6.821562 10.343971 115 V 6.834315 10.353771 116 V 7.164440 11.506687 117 V 8.021551 29.848309 118 V 9.664959 37.220718 119 V 9.675783 37.228030 120 V 17.201501 55.635499 121 V 17.296980 55.705577 122 V 17.395839 55.772608 123 V 25.795580 44.009858 124 V 25.796907 44.015489 125 V 25.808072 44.040938 126 V 25.827005 44.077229 127 V 26.337492 45.268705 128 V 26.412496 45.417787 129 V 49.800221 123.728044 130 V 189.159137 487.420170 131 V 215.649109 553.031014 132 V 215.665981 553.050067 Total kinetic energy from orbitals= 1.390922998321D+03 ******************************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: OSCl2 thionyl chloride Storage needed: 53010 in NPA, 70143 in NBO ( 104857488 available) GSVD: LWork= 3320 too small for GESVD, short by 24150 words or 24150 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -87.97991 2 S 1 S Cor( 2S) 1.99963 -9.04894 3 S 1 S Val( 3S) 1.69979 -0.78946 4 S 1 S Ryd( 4S) 0.01583 0.63160 5 S 1 S Ryd( 5S) 0.00058 1.83336 6 S 1 S Ryd( 6S) 0.00002 13.37717 7 S 1 S Ryd( 7S) 0.00000 181.90579 8 S 1 px Cor( 2p) 1.99983 -6.08490 9 S 1 px Val( 3p) 1.03357 -0.26117 10 S 1 px Ryd( 5p) 0.00748 0.63621 11 S 1 px Ryd( 6p) 0.00123 1.16109 12 S 1 px Ryd( 4p) 0.00046 0.50741 13 S 1 px Ryd( 7p) 0.00002 17.08988 14 S 1 py Cor( 2p) 1.99991 -6.09278 15 S 1 py Val( 3p) 0.92663 -0.30238 16 S 1 py Ryd( 5p) 0.00510 0.65486 17 S 1 py Ryd( 6p) 0.00189 1.22651 18 S 1 py Ryd( 4p) 0.00038 0.36093 19 S 1 py Ryd( 7p) 0.00001 17.04900 20 S 1 pz Cor( 2p) 1.99996 -6.09429 21 S 1 pz Val( 3p) 0.92262 -0.31844 22 S 1 pz Ryd( 5p) 0.00291 0.66460 23 S 1 pz Ryd( 6p) 0.00185 1.21546 24 S 1 pz Ryd( 4p) 0.00035 0.38490 25 S 1 pz Ryd( 7p) 0.00000 17.04315 26 S 1 dxy Ryd( 3d) 0.02076 0.59843 27 S 1 dxy Ryd( 4d) 0.00073 2.11935 28 S 1 dxz Ryd( 3d) 0.02098 0.46307 29 S 1 dxz Ryd( 4d) 0.00020 2.11262 30 S 1 dyz Ryd( 3d) 0.03763 0.45766 31 S 1 dyz Ryd( 4d) 0.00013 2.32138 32 S 1 dx2y2 Ryd( 3d) 0.02915 0.55635 33 S 1 dx2y2 Ryd( 4d) 0.00042 2.18225 34 S 1 dz2 Ryd( 3d) 0.01730 0.45628 35 S 1 dz2 Ryd( 4d) 0.00036 2.14004 36 O 2 S Cor( 1S) 1.99981 -18.98049 37 O 2 S Val( 2S) 1.82700 -1.06347 38 O 2 S Ryd( 3S) 0.00547 0.39540 39 O 2 S Ryd( 4S) 0.00046 2.11909 40 O 2 S Ryd( 5S) 0.00000 49.58685 41 O 2 px Val( 2p) 1.59908 -0.41270 42 O 2 px Ryd( 3p) 0.00100 0.48369 43 O 2 px Ryd( 4p) 0.00061 1.08928 44 O 2 px Ryd( 5p) 0.00008 4.94614 45 O 2 py Val( 2p) 1.64494 -0.37421 46 O 2 py Ryd( 3p) 0.00393 0.38452 47 O 2 py Ryd( 4p) 0.00015 1.03447 48 O 2 py Ryd( 5p) 0.00004 4.92430 49 O 2 pz Val( 2p) 1.68530 -0.35919 50 O 2 pz Ryd( 3p) 0.00265 0.33159 51 O 2 pz Ryd( 4p) 0.00010 0.98936 52 O 2 pz Ryd( 5p) 0.00001 4.89911 53 O 2 dxy Ryd( 3d) 0.01387 1.62946 54 O 2 dxy Ryd( 4d) 0.00002 6.82833 55 O 2 dxz Ryd( 3d) 0.00726 1.56739 56 O 2 dxz Ryd( 4d) 0.00002 6.76087 57 O 2 dyz Ryd( 3d) 0.00180 1.46357 58 O 2 dyz Ryd( 4d) 0.00001 6.69127 59 O 2 dx2y2 Ryd( 3d) 0.01162 1.62486 60 O 2 dx2y2 Ryd( 4d) 0.00003 6.80900 61 O 2 dz2 Ryd( 3d) 0.00533 1.49631 62 O 2 dz2 Ryd( 4d) 0.00000 6.71317 63 Cl 3 S Cor( 1S) 2.00000 -100.55055 64 Cl 3 S Cor( 2S) 1.99991 -10.38907 65 Cl 3 S Val( 3S) 1.95278 -0.94677 66 Cl 3 S Ryd( 5S) 0.00056 0.95717 67 Cl 3 S Ryd( 4S) 0.00020 0.76498 68 Cl 3 S Ryd( 6S) 0.00000 16.85519 69 Cl 3 S Ryd( 7S) 0.00000 207.94401 70 Cl 3 px Cor( 2p) 2.00000 -7.25241 71 Cl 3 px Val( 3p) 1.95785 -0.35337 72 Cl 3 px Ryd( 4p) 0.00018 0.29785 73 Cl 3 px Ryd( 5p) 0.00013 0.41801 74 Cl 3 px Ryd( 6p) 0.00000 2.61714 75 Cl 3 px Ryd( 7p) 0.00000 25.28390 76 Cl 3 py Cor( 2p) 1.99999 -7.25580 77 Cl 3 py Val( 3p) 1.70927 -0.34981 78 Cl 3 py Ryd( 4p) 0.00061 0.30730 79 Cl 3 py Ryd( 5p) 0.00015 0.43762 80 Cl 3 py Ryd( 6p) 0.00002 2.75830 81 Cl 3 py Ryd( 7p) 0.00000 25.37997 82 Cl 3 pz Cor( 2p) 1.99999 -7.25773 83 Cl 3 pz Val( 3p) 1.58720 -0.34863 84 Cl 3 pz Ryd( 4p) 0.00073 0.32269 85 Cl 3 pz Ryd( 5p) 0.00021 0.44702 86 Cl 3 pz Ryd( 6p) 0.00003 2.84260 87 Cl 3 pz Ryd( 7p) 0.00000 25.43254 88 Cl 3 dxy Ryd( 3d) 0.00107 0.49018 89 Cl 3 dxy Ryd( 4d) 0.00001 2.35446 90 Cl 3 dxz Ryd( 3d) 0.00137 0.50702 91 Cl 3 dxz Ryd( 4d) 0.00002 2.36499 92 Cl 3 dyz Ryd( 3d) 0.00444 0.75251 93 Cl 3 dyz Ryd( 4d) 0.00003 2.46867 94 Cl 3 dx2y2 Ryd( 3d) 0.00147 0.53116 95 Cl 3 dx2y2 Ryd( 4d) 0.00002 2.36655 96 Cl 3 dz2 Ryd( 3d) 0.00259 0.58296 97 Cl 3 dz2 Ryd( 4d) 0.00003 2.41199 98 Cl 4 S Cor( 1S) 2.00000 -100.55055 99 Cl 4 S Cor( 2S) 1.99991 -10.38907 100 Cl 4 S Val( 3S) 1.95278 -0.94677 101 Cl 4 S Ryd( 5S) 0.00056 0.95717 102 Cl 4 S Ryd( 4S) 0.00020 0.76498 103 Cl 4 S Ryd( 6S) 0.00000 16.85519 104 Cl 4 S Ryd( 7S) 0.00000 207.94401 105 Cl 4 px Cor( 2p) 2.00000 -7.25241 106 Cl 4 px Val( 3p) 1.95785 -0.35337 107 Cl 4 px Ryd( 4p) 0.00018 0.29785 108 Cl 4 px Ryd( 5p) 0.00013 0.41801 109 Cl 4 px Ryd( 6p) 0.00000 2.61714 110 Cl 4 px Ryd( 7p) 0.00000 25.28390 111 Cl 4 py Cor( 2p) 1.99999 -7.25580 112 Cl 4 py Val( 3p) 1.70927 -0.34981 113 Cl 4 py Ryd( 4p) 0.00061 0.30730 114 Cl 4 py Ryd( 5p) 0.00015 0.43762 115 Cl 4 py Ryd( 6p) 0.00002 2.75830 116 Cl 4 py Ryd( 7p) 0.00000 25.37997 117 Cl 4 pz Cor( 2p) 1.99999 -7.25773 118 Cl 4 pz Val( 3p) 1.58720 -0.34863 119 Cl 4 pz Ryd( 4p) 0.00073 0.32269 120 Cl 4 pz Ryd( 5p) 0.00021 0.44702 121 Cl 4 pz Ryd( 6p) 0.00003 2.84260 122 Cl 4 pz Ryd( 7p) 0.00000 25.43254 123 Cl 4 dxy Ryd( 3d) 0.00107 0.49018 124 Cl 4 dxy Ryd( 4d) 0.00001 2.35446 125 Cl 4 dxz Ryd( 3d) 0.00137 0.50702 126 Cl 4 dxz Ryd( 4d) 0.00002 2.36499 127 Cl 4 dyz Ryd( 3d) 0.00444 0.75251 128 Cl 4 dyz Ryd( 4d) 0.00003 2.46867 129 Cl 4 dx2y2 Ryd( 3d) 0.00147 0.53116 130 Cl 4 dx2y2 Ryd( 4d) 0.00002 2.36655 131 Cl 4 dz2 Ryd( 3d) 0.00259 0.58296 132 Cl 4 dz2 Ryd( 4d) 0.00003 2.41199 WARNING: Population inversion found on atom S 1 Population inversion found on atom Cl 3 Population inversion found on atom Cl 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.25231 9.99932 4.58261 0.16576 14.74769 O 2 -0.81059 1.99981 6.75633 0.05445 8.81059 Cl 3 -0.22086 9.99989 7.20710 0.01387 17.22086 Cl 4 -0.22086 9.99989 7.20710 0.01387 17.22086 ======================================================================= * Total * -0.00000 31.99891 25.75314 0.24796 58.00000 Natural Population -------------------------------------------------------- Core 31.99891 ( 99.9966% of 32) Valence 25.75314 ( 99.0505% of 26) Natural Minimal Basis 57.75204 ( 99.5725% of 58) Natural Rydberg Basis 0.24796 ( 0.4275% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.70)3p( 2.88)4S( 0.02)3d( 0.13)5p( 0.02) O 2 [core]2S( 1.83)2p( 4.93)3S( 0.01)3p( 0.01)3d( 0.04) Cl 3 [core]3S( 1.95)3p( 5.25)3d( 0.01) Cl 4 [core]3S( 1.95)3p( 5.25)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 56.41581 1.58419 16 3 0 10 2 2 0.84 2(2) 1.90 56.73939 1.26061 16 4 0 9 2 3 0.84 3(3) 1.90 57.20776 0.79224 16 3 0 10 2 2 0.47 4(4) 1.90 56.41581 1.58419 16 3 0 10 2 2 0.84 5(5) 1.90 56.73939 1.26061 16 4 0 9 2 3 0.84 6(6) 1.90 57.20776 0.79224 16 3 0 10 2 2 0.47 7(1) 1.80 57.20776 0.79224 16 3 0 10 2 2 0.47 8(2) 1.80 56.41581 1.58419 16 3 0 10 2 2 0.84 9(3) 1.80 56.73939 1.26061 16 4 0 9 2 3 0.84 10(4) 1.80 57.20776 0.79224 16 3 0 10 2 2 0.47 11(1) 1.70 57.20480 0.79520 16 3 0 10 1 2 0.47 12(2) 1.70 57.14760 0.85240 16 4 0 9 0 3 0.20 13(3) 1.70 56.52296 1.47704 16 4 0 9 1 2 0.84 14(4) 1.70 57.14760 0.85240 16 4 0 9 0 3 0.20 15(5) 1.70 56.52296 1.47704 16 4 0 9 1 2 0.84 16(6) 1.70 57.14760 0.85240 16 4 0 9 0 3 0.20 17(7) 1.70 56.52296 1.47704 16 4 0 9 1 2 0.84 18(8) 1.70 57.14760 0.85240 16 4 0 9 0 3 0.20 19(9) 1.70 56.52296 1.47704 16 4 0 9 1 2 0.84 20(1) 1.60 57.20480 0.79520 16 3 0 10 0 2 0.47 21(2) 1.60 57.20480 0.79520 16 3 0 10 0 2 0.47 22(1) 1.50 57.20480 0.79520 16 3 0 10 0 2 0.47 23(2) 1.50 57.20480 0.79520 16 3 0 10 0 2 0.47 24(1) 1.90 57.20776 0.79224 16 3 0 10 2 2 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 31.99890 ( 99.997% of 32) Valence Lewis 25.20886 ( 96.957% of 26) ================== ============================ Total Lewis 57.20776 ( 98.634% of 58) ----------------------------------------------------- Valence non-Lewis 0.62492 ( 1.077% of 58) Rydberg non-Lewis 0.16732 ( 0.288% of 58) ================== ============================ Total non-Lewis 0.79224 ( 1.366% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99609) BD ( 1) S 1 - O 2 ( 31.81%) 0.5640* S 1 s( 17.76%)p 4.55( 80.75%)d 0.08( 1.49%) 0.0000 -0.0000 0.4047 -0.1165 -0.0150 0.0002 0.0001 -0.0000 -0.8172 -0.0558 -0.0249 0.0110 0.0039 0.0000 0.3647 0.0506 0.0139 -0.0004 -0.0015 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0729 -0.0306 0.0000 -0.0000 0.0000 -0.0000 0.0681 0.0178 -0.0581 -0.0188 ( 68.19%) 0.8257* O 2 s( 27.26%)p 2.62( 71.35%)d 0.05( 1.39%) 0.0000 0.5201 -0.0450 -0.0092 -0.0001 0.7437 -0.0195 -0.0070 -0.0028 -0.3996 0.0157 0.0039 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0857 0.0003 0.0000 0.0000 0.0000 0.0000 0.0562 -0.0011 -0.0584 0.0004 2. (1.99183) BD ( 1) S 1 -Cl 3 ( 39.91%) 0.6318* S 1 s( 5.00%)p18.56( 92.74%)d 0.45( 2.27%) 0.0000 -0.0001 -0.2200 0.0370 -0.0146 -0.0007 0.0000 0.0000 0.1814 -0.0296 0.0093 -0.0059 0.0007 0.0000 0.6402 0.0025 -0.0209 -0.0032 0.0004 -0.0000 -0.6941 -0.0249 0.0261 -0.0057 -0.0007 -0.0045 0.0016 0.0022 -0.0001 0.1295 -0.0088 0.0682 -0.0062 -0.0329 0.0006 ( 60.09%) 0.7752*Cl 3 s( 6.54%)p14.23( 93.01%)d 0.07( 0.45%) -0.0000 -0.0000 -0.2556 0.0054 -0.0050 0.0000 0.0000 -0.0000 -0.0007 -0.0010 0.0037 -0.0001 -0.0002 -0.0000 -0.6097 0.0141 0.0003 0.0003 0.0003 0.0000 0.7469 -0.0162 -0.0020 0.0001 -0.0004 0.0029 0.0004 -0.0034 -0.0006 0.0557 0.0022 0.0237 0.0004 -0.0287 -0.0006 3. (1.99183) BD ( 1) S 1 -Cl 4 ( 39.91%) 0.6318* S 1 s( 5.00%)p18.56( 92.74%)d 0.45( 2.27%) 0.0000 -0.0001 -0.2200 0.0370 -0.0146 -0.0007 0.0000 0.0000 0.1814 -0.0296 0.0093 -0.0059 0.0007 0.0000 0.6402 0.0025 -0.0209 -0.0032 0.0004 0.0000 0.6941 0.0249 -0.0261 0.0057 0.0007 -0.0045 0.0016 -0.0022 0.0001 -0.1295 0.0088 0.0682 -0.0062 -0.0329 0.0006 ( 60.09%) 0.7752*Cl 4 s( 6.54%)p14.23( 93.01%)d 0.07( 0.45%) -0.0000 -0.0000 -0.2556 0.0054 -0.0050 0.0000 0.0000 -0.0000 -0.0007 -0.0010 0.0037 -0.0001 -0.0002 -0.0000 -0.6097 0.0141 0.0003 0.0003 0.0003 -0.0000 -0.7469 0.0162 0.0020 -0.0001 0.0004 0.0029 0.0004 0.0034 0.0006 -0.0557 -0.0022 0.0237 0.0004 -0.0287 -0.0006 4. (2.00000) CR ( 1) S 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 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 5. (1.99962) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 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 6. (1.99983) CR ( 3) S 1 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. (1.99991) CR ( 4) S 1 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. (1.99996) CR ( 5) S 1 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. (1.99981) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 10. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 11. (1.99991) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 12. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 13. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 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 14. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 15. (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 16. (1.99991) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 17. (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 18. (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 0.0001 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 19. (1.99999) 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 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 20. (1.99535) LP ( 1) S 1 s( 73.66%)p 0.36( 26.26%)d 0.00( 0.08%) -0.0000 0.0001 0.8578 0.0259 -0.0010 -0.0001 -0.0000 0.0001 0.4871 -0.0229 0.0090 -0.0068 0.0011 -0.0000 0.1557 -0.0212 0.0063 -0.0055 0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0214 0.0015 0.0000 -0.0000 0.0000 -0.0000 -0.0043 0.0001 0.0174 -0.0014 21. (1.99598) LP ( 1) O 2 s( 71.94%)p 0.39( 27.97%)d 0.00( 0.09%) -0.0001 0.8480 0.0193 0.0036 0.0000 -0.5078 0.0092 0.0027 -0.0053 0.1471 -0.0078 -0.0024 0.0033 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0002 0.0141 -0.0001 22. (1.73016) LP ( 2) O 2 s( 0.90%)p99.99( 98.58%)d 0.58( 0.52%) 0.0000 0.0948 0.0010 0.0009 -0.0000 0.4181 0.0066 0.0053 -0.0019 0.9004 0.0116 0.0017 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.0006 0.0000 0.0000 0.0000 0.0000 0.0589 0.0007 0.0026 -0.0000 23. (1.69443) LP ( 3) O 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 0.0087 0.0028 -0.0007 0.0000 0.0000 0.0653 0.0011 -0.0321 -0.0009 0.0000 0.0000 0.0000 0.0000 24. (1.99904) LP ( 1)Cl 3 s( 91.93%)p 0.09( 8.07%)d 0.00( 0.00%) -0.0000 -0.0000 0.9588 0.0012 -0.0006 0.0000 0.0000 -0.0000 -0.1108 -0.0004 0.0009 -0.0000 -0.0000 -0.0000 -0.2085 0.0024 -0.0029 -0.0011 -0.0001 0.0000 0.1578 -0.0034 0.0034 0.0014 0.0001 -0.0020 0.0003 0.0024 -0.0004 -0.0009 0.0004 0.0003 0.0001 0.0021 -0.0004 25. (1.95910) LP ( 2)Cl 3 s( 1.05%)p93.92( 98.87%)d 0.08( 0.08%) -0.0000 -0.0002 0.1026 0.0023 -0.0017 -0.0001 0.0000 0.0000 0.9912 0.0060 0.0006 -0.0002 0.0001 -0.0001 -0.0744 0.0023 0.0005 -0.0000 -0.0001 0.0001 -0.0252 -0.0014 0.0003 0.0001 0.0001 0.0175 -0.0017 -0.0219 0.0022 0.0010 -0.0001 0.0033 -0.0005 0.0006 0.0001 26. (1.94845) LP ( 3)Cl 3 s( 0.45%)p99.99( 99.46%)d 0.19( 0.09%) 0.0000 -0.0000 0.0671 0.0007 -0.0008 -0.0000 -0.0000 0.0000 0.0664 0.0021 0.0001 0.0001 0.0000 -0.0000 0.7596 0.0053 -0.0004 -0.0004 0.0001 0.0001 0.6428 0.0033 -0.0006 0.0002 0.0001 0.0024 -0.0005 -0.0002 0.0000 -0.0030 0.0005 -0.0156 0.0017 -0.0246 0.0024 27. (1.99904) LP ( 1)Cl 4 s( 91.93%)p 0.09( 8.07%)d 0.00( 0.00%) -0.0000 -0.0000 0.9588 0.0012 -0.0006 0.0000 0.0000 -0.0000 -0.1108 -0.0004 0.0009 -0.0000 -0.0000 -0.0000 -0.2085 0.0024 -0.0029 -0.0011 -0.0001 -0.0000 -0.1578 0.0034 -0.0034 -0.0014 -0.0001 -0.0020 0.0003 -0.0024 0.0004 0.0009 -0.0004 0.0003 0.0001 0.0021 -0.0004 28. (1.95910) LP ( 2)Cl 4 s( 1.05%)p93.92( 98.87%)d 0.08( 0.08%) -0.0000 -0.0002 0.1026 0.0023 -0.0017 -0.0001 0.0000 0.0000 0.9912 0.0060 0.0006 -0.0002 0.0001 -0.0001 -0.0744 0.0023 0.0005 -0.0000 -0.0001 -0.0001 0.0252 0.0014 -0.0003 -0.0001 -0.0001 0.0175 -0.0017 0.0219 -0.0022 -0.0010 0.0001 0.0033 -0.0005 0.0006 0.0001 29. (1.94845) LP ( 3)Cl 4 s( 0.45%)p99.99( 99.46%)d 0.19( 0.09%) 0.0000 -0.0000 0.0671 0.0007 -0.0008 -0.0000 -0.0000 0.0000 0.0664 0.0021 0.0001 0.0001 0.0000 -0.0000 0.7596 0.0053 -0.0004 -0.0004 0.0001 -0.0001 -0.6428 -0.0033 0.0006 -0.0002 -0.0001 0.0024 -0.0005 0.0002 -0.0000 0.0030 -0.0005 -0.0156 0.0017 -0.0246 0.0024 30. (0.05439) RY*( 1) S 1 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1616 -0.1631 0.1796 0.0327 -0.0017 -0.0000 0.0000 -0.5105 -0.0349 0.8074 -0.0175 0.0000 -0.0000 -0.0000 0.0000 31. (0.04272) RY*( 2) S 1 s( 7.19%)p 1.06( 7.59%)d11.85( 85.22%) 0.0000 -0.0000 0.0203 0.2604 -0.0605 0.0009 -0.0002 0.0000 -0.0373 -0.1604 0.0467 -0.0460 -0.0003 0.0000 -0.0977 -0.0066 -0.1687 -0.0805 0.0024 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5020 0.0374 0.0000 0.0000 0.0000 -0.0000 0.7624 0.0117 -0.1313 0.0133 32. (0.02279) RY*( 3) S 1 s( 3.92%)p 7.56( 29.61%)d16.97( 66.48%) -0.0000 -0.0000 0.0197 0.1789 0.0823 -0.0043 0.0001 -0.0000 -0.1212 0.3725 0.0815 -0.0494 -0.0019 0.0000 0.1029 -0.3493 0.0151 0.0264 -0.0043 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4426 -0.0035 0.0000 -0.0000 -0.0000 0.0000 -0.1498 -0.0648 0.6646 -0.0227 33. (0.01372) RY*( 4) S 1 s( 8.18%)p 0.82( 6.72%)d10.41( 85.10%) -0.0000 -0.0000 0.0233 0.2834 0.0284 -0.0107 0.0008 -0.0000 -0.0666 0.1831 0.1047 -0.0965 0.0063 0.0000 0.0378 -0.0706 0.0200 -0.0459 0.0014 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4410 -0.0205 0.0000 -0.0000 0.0000 0.0000 -0.4718 0.0130 -0.6528 0.0848 34. (0.00941) RY*( 5) S 1 s( 0.00%)p 1.00( 13.27%)d 6.54( 86.73%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0946 -0.3293 0.1028 0.0683 -0.0091 -0.0000 0.0000 0.8308 -0.0911 0.4096 -0.0316 0.0000 -0.0000 -0.0000 0.0000 35. (0.00288) RY*( 6) S 1 s( 8.75%)p 6.26( 54.76%)d 4.17( 36.49%) 0.0000 -0.0000 0.0308 0.2852 0.0491 0.0524 0.0016 0.0000 -0.0248 0.5157 0.2400 0.0988 0.0413 0.0000 -0.0218 -0.3899 -0.2241 -0.0930 -0.0247 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.5165 0.0260 0.0000 -0.0000 0.0000 -0.0000 0.2444 0.0457 -0.1886 -0.0106 36. (0.00087) RY*( 7) S 1 s( 0.00%)p 1.00( 89.63%)d 0.12( 10.37%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0212 0.8768 0.3499 -0.0336 0.0595 0.0000 -0.0000 0.1892 -0.1312 0.2121 0.0753 -0.0000 0.0000 0.0000 -0.0000 37. (0.00054) RY*( 8) S 1 s( 36.51%)p 1.59( 58.06%)d 0.15( 5.44%) -0.0000 -0.0000 0.0158 0.5838 -0.1232 0.0938 -0.0008 -0.0000 -0.0401 0.0591 0.3053 0.0270 0.0440 0.0000 -0.0030 0.5681 0.3884 0.0543 0.0553 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.1371 -0.0833 0.0000 -0.0000 0.0000 0.0000 0.0026 0.0140 0.1621 -0.0469 38. (0.00017) RY*( 9) S 1 s( 0.00%)p 1.00( 74.78%)d 0.34( 25.22%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0050 0.1380 -0.0887 0.8480 0.0408 0.0000 -0.0000 0.0177 0.4470 0.0400 -0.2247 -0.0000 0.0000 0.0000 -0.0000 39. (0.00001) RY*(10) S 1 s( 2.93%)p30.93( 90.77%)d 2.14( 6.29%) 40. (0.00001) RY*(11) S 1 s( 0.10%)p99.99( 98.79%)d10.88( 1.11%) 41. (0.00001) RY*(12) S 1 s( 6.68%)p13.32( 89.00%)d 0.65( 4.32%) 42. (0.00001) RY*(13) S 1 s( 1.44%)p67.05( 96.50%)d 1.43( 2.06%) 43. (0.00001) RY*(14) S 1 s( 0.38%)p 8.87( 3.38%)d99.99( 96.23%) 44. (0.00000) RY*(15) S 1 s( 0.10%)p99.99( 98.07%)d18.66( 1.83%) 45. (0.00000) RY*(16) S 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 46. (0.00000) RY*(17) S 1 s( 92.81%)p 0.07( 6.07%)d 0.01( 1.12%) 47. (0.00001) RY*(18) S 1 s( 0.13%)p 5.92( 0.74%)d99.99( 99.13%) 48. (0.00000) RY*(19) S 1 s( 31.98%)p 2.01( 64.35%)d 0.11( 3.68%) 49. (0.00001) RY*(20) S 1 s( 0.00%)p 1.00( 22.37%)d 3.47( 77.63%) 50. (0.00000) RY*(21) S 1 s( 0.64%)p99.99( 96.82%)d 3.97( 2.54%) 51. (0.00000) RY*(22) S 1 s( 0.00%)p 1.00( 4.59%)d20.78( 95.41%) 52. (0.00000) RY*(23) S 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 53. (0.00000) RY*(24) S 1 s( 0.00%)p 1.00( 90.17%)d 0.11( 9.83%) 54. (0.00001) RY*(25) S 1 s( 96.87%)p 0.03( 2.74%)d 0.00( 0.39%) 55. (0.00001) RY*(26) S 1 s( 0.01%)p 1.00( 0.16%)d99.99( 99.83%) 56. (0.00512) RY*( 1) O 2 s( 31.57%)p 2.13( 67.24%)d 0.04( 1.19%) 0.0000 0.0075 0.5259 -0.1975 0.0007 0.0429 -0.1162 0.2052 0.0191 -0.0075 -0.7823 0.0455 -0.0232 -0.0000 -0.0000 -0.0000 -0.0000 0.0141 0.0492 -0.0000 -0.0000 -0.0000 -0.0000 -0.0722 0.0634 0.0052 0.0058 57. (0.00260) RY*( 2) O 2 s( 0.00%)p 1.00( 98.78%)d 0.01( 1.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.9850 -0.1315 0.0056 0.0000 0.0000 0.0619 -0.0680 -0.0161 0.0592 0.0000 0.0000 0.0000 0.0000 58. (0.00139) RY*( 3) O 2 s( 32.25%)p 1.31( 42.35%)d 0.79( 25.40%) 0.0000 0.0207 0.5510 -0.1356 -0.0109 0.0588 -0.2467 -0.4171 -0.0152 -0.0339 0.3760 0.2055 -0.0174 0.0000 0.0000 0.0000 0.0000 0.3755 -0.0578 0.0000 0.0000 0.0000 0.0000 -0.2316 0.0298 0.2333 -0.0260 59. (0.00037) RY*( 4) O 2 s( 26.88%)p 1.53( 41.21%)d 1.19( 31.91%) 0.0000 0.0209 -0.2196 0.4692 -0.0047 0.0564 0.4086 -0.2731 0.0124 -0.0406 -0.3652 0.1544 0.0913 0.0000 0.0000 0.0000 0.0000 0.4958 -0.0252 0.0000 0.0000 0.0000 0.0000 -0.1314 0.0256 0.2327 -0.0222 60. (0.00014) RY*( 5) O 2 s( 17.37%)p 3.28( 57.05%)d 1.47( 25.58%) -0.0000 -0.0151 -0.0420 0.4138 -0.0222 -0.0530 -0.6091 -0.2943 -0.1358 0.0118 -0.1572 0.1536 0.2079 -0.0000 -0.0000 -0.0000 -0.0000 -0.0164 -0.0675 -0.0000 -0.0000 -0.0000 -0.0000 0.3579 0.0748 -0.3397 -0.0437 61. (0.00008) RY*( 6) O 2 s( 1.79%)p22.13( 39.55%)d32.82( 58.66%) 62. (0.00006) RY*( 7) O 2 s( 0.00%)p 1.00( 12.11%)d 7.26( 87.89%) 63. (0.00004) RY*( 8) O 2 s( 0.00%)p 1.00( 93.28%)d 0.07( 6.72%) 64. (0.00001) RY*( 9) O 2 s( 5.13%)p12.49( 64.11%)d 5.99( 30.76%) 65. (0.00001) RY*(10) O 2 s( 42.29%)p 1.24( 52.51%)d 0.12( 5.20%) 66. (0.00000) RY*(11) O 2 s( 0.20%)p99.99( 99.06%)d 3.76( 0.74%) 67. (0.00000) RY*(12) O 2 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 68. (0.00001) RY*(13) O 2 s( 33.21%)p 0.89( 29.68%)d 1.12( 37.11%) 69. (0.00000) RY*(14) O 2 s( 0.15%)p 6.99( 1.01%)d99.99( 98.84%) 70. (0.00001) RY*(15) O 2 s( 0.00%)p 1.00( 5.47%)d17.30( 94.53%) 71. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.51%)d65.09( 98.49%) 72. (0.00000) RY*(17) O 2 s( 2.43%)p39.68( 96.28%)d 0.53( 1.29%) 73. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 2.10%)d46.68( 97.90%) 74. (0.00000) RY*(19) O 2 s( 6.51%)p 1.46( 9.48%)d12.91( 84.01%) 75. (0.00000) RY*(20) O 2 s( 0.19%)p10.99( 2.12%)d99.99( 97.69%) 76. (0.00000) RY*(21) O 2 s( 99.84%)p 0.00( 0.12%)d 0.00( 0.04%) 77. (0.00000) RY*(22) O 2 s( 0.10%)p 3.01( 0.31%)d99.99( 99.59%) 78. (0.00240) RY*( 1)Cl 3 s( 18.39%)p 1.42( 26.03%)d 3.02( 55.58%) -0.0000 -0.0000 -0.0111 0.4106 0.1232 0.0022 -0.0003 -0.0000 -0.0030 -0.1780 0.0407 -0.0222 -0.0048 -0.0000 -0.0349 -0.3196 0.1264 -0.0092 0.0067 -0.0000 0.0331 0.2968 -0.1329 -0.0122 -0.0040 0.1372 0.0022 -0.1337 -0.0116 -0.6539 -0.0895 -0.2772 -0.0675 -0.0190 0.0402 79. (0.00111) RY*( 2)Cl 3 s( 1.56%)p20.14( 31.39%)d43.03( 67.05%) 0.0000 0.0000 0.0072 -0.0636 0.1071 -0.0039 0.0002 0.0000 -0.0193 0.0707 0.2220 -0.0279 -0.0037 -0.0000 0.0090 -0.1465 0.0447 -0.0072 0.0057 0.0000 -0.0260 -0.4167 -0.2391 -0.0579 0.0011 0.4947 0.0082 -0.4499 -0.0361 0.1610 -0.0023 -0.1016 0.0085 -0.4226 -0.0841 80. (0.00069) RY*( 3)Cl 3 s( 1.40%)p13.06( 18.31%)d57.27( 80.29%) 0.0000 -0.0000 -0.0004 0.0092 0.1180 -0.0028 0.0003 -0.0000 -0.0157 0.0892 0.0816 -0.0085 -0.0028 -0.0000 0.0113 -0.0512 -0.1808 0.0625 0.0108 0.0000 0.0152 0.3564 0.0129 0.0268 -0.0224 0.4117 0.0031 -0.3859 -0.0154 0.1790 0.0646 0.2896 0.0101 0.5958 0.0958 81. (0.00024) RY*( 4)Cl 3 s( 52.43%)p 0.58( 30.25%)d 0.33( 17.31%) -0.0000 -0.0000 0.0016 -0.4000 0.6035 0.0095 0.0013 0.0000 -0.0002 -0.1451 -0.4067 0.0073 -0.0028 -0.0000 -0.0032 0.1353 0.2037 0.1268 -0.0064 -0.0000 0.0032 0.1391 -0.0630 -0.1281 0.0200 -0.0107 -0.0182 -0.0945 0.0908 -0.1729 0.0344 0.2853 -0.0830 -0.1835 -0.0494 82. (0.00023) RY*( 5)Cl 3 s( 0.24%)p99.99( 56.49%)d99.99( 43.27%) 0.0000 0.0000 0.0018 0.0479 -0.0027 -0.0097 -0.0000 0.0000 -0.0071 0.0045 -0.0610 -0.0125 0.0023 -0.0000 -0.0031 0.1648 0.4031 -0.0509 0.0081 0.0000 -0.0114 0.2937 0.5270 -0.0660 -0.0123 -0.0714 0.0279 -0.3740 0.0652 0.2900 -0.0182 -0.4223 0.0751 -0.1139 0.0368 83. (0.00017) RY*( 6)Cl 3 s( 8.58%)p 7.31( 62.74%)d 3.34( 28.68%) -0.0000 0.0000 0.0036 0.1433 0.2526 -0.0382 0.0006 0.0000 0.0061 0.0504 -0.3247 0.0537 -0.0029 0.0000 0.0030 -0.5701 -0.2707 0.1555 0.0022 -0.0000 -0.0049 0.0240 0.0936 -0.2909 -0.0026 0.0433 -0.0605 0.2581 0.0655 0.3847 -0.1221 -0.2008 0.0044 -0.0428 0.0735 84. (0.00008) RY*( 7)Cl 3 s( 14.62%)p 1.45( 21.25%)d 4.39( 64.12%) 85. (0.00001) RY*( 8)Cl 3 s( 6.34%)p 8.73( 55.36%)d 6.04( 38.29%) 86. (0.00000) RY*( 9)Cl 3 s( 38.68%)p 1.35( 52.19%)d 0.24( 9.13%) 87. (0.00000) RY*(10)Cl 3 s( 99.47%)p 0.00( 0.22%)d 0.00( 0.31%) 88. (0.00000) RY*(11)Cl 3 s( 3.90%)p23.68( 92.39%)d 0.95( 3.71%) 89. (0.00000) RY*(12)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 90. (0.00000) RY*(13)Cl 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 91. (0.00001) RY*(14)Cl 3 s( 9.24%)p 7.47( 69.04%)d 2.35( 21.71%) 92. (0.00000) RY*(15)Cl 3 s( 6.18%)p14.36( 88.66%)d 0.84( 5.16%) 93. (0.00000) RY*(16)Cl 3 s( 0.02%)p99.99( 99.92%)d 2.82( 0.06%) 94. (0.00000) RY*(17)Cl 3 s( 2.08%)p41.97( 87.51%)d 4.99( 10.41%) 95. (0.00000) RY*(18)Cl 3 s( 0.03%)p11.49( 0.33%)d99.99( 99.65%) 96. (0.00000) RY*(19)Cl 3 s( 9.11%)p 4.69( 42.78%)d 5.28( 48.11%) 97. (0.00000) RY*(20)Cl 3 s( 0.71%)p 1.25( 0.88%)d99.99( 98.41%) 98. (0.00000) RY*(21)Cl 3 s( 0.07%)p99.99( 99.78%)d 2.25( 0.15%) 99. (0.00000) RY*(22)Cl 3 s( 2.84%)p 1.31( 3.71%)d32.93( 93.46%) 100. (0.00001) RY*(23)Cl 3 s( 22.47%)p 2.59( 58.15%)d 0.86( 19.38%) 101. (0.00000) RY*(24)Cl 3 s( 0.64%)p 2.15( 1.37%)d99.99( 98.00%) 102. (0.00000) RY*(25)Cl 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 103. (0.00000) RY*(26)Cl 3 s( 1.01%)p 1.90( 1.92%)d95.66( 97.06%) 104. (0.00240) RY*( 1)Cl 4 s( 18.39%)p 1.42( 26.03%)d 3.02( 55.58%) -0.0000 -0.0000 -0.0111 0.4106 0.1232 0.0022 -0.0003 -0.0000 -0.0030 -0.1780 0.0407 -0.0222 -0.0048 -0.0000 -0.0349 -0.3196 0.1264 -0.0092 0.0067 0.0000 -0.0331 -0.2968 0.1329 0.0122 0.0040 0.1372 0.0022 0.1337 0.0116 0.6539 0.0895 -0.2772 -0.0675 -0.0190 0.0402 105. (0.00111) RY*( 2)Cl 4 s( 1.56%)p20.14( 31.39%)d43.03( 67.05%) 0.0000 0.0000 0.0072 -0.0636 0.1071 -0.0039 0.0002 0.0000 -0.0193 0.0707 0.2220 -0.0279 -0.0037 -0.0000 0.0090 -0.1465 0.0447 -0.0072 0.0057 -0.0000 0.0260 0.4167 0.2391 0.0579 -0.0011 0.4947 0.0082 0.4499 0.0361 -0.1610 0.0023 -0.1016 0.0085 -0.4226 -0.0841 106. (0.00069) RY*( 3)Cl 4 s( 1.40%)p13.06( 18.31%)d57.27( 80.29%) 0.0000 -0.0000 -0.0004 0.0092 0.1180 -0.0028 0.0003 -0.0000 -0.0157 0.0892 0.0816 -0.0085 -0.0028 -0.0000 0.0113 -0.0512 -0.1808 0.0625 0.0108 -0.0000 -0.0152 -0.3564 -0.0129 -0.0268 0.0224 0.4117 0.0031 0.3859 0.0154 -0.1790 -0.0646 0.2896 0.0101 0.5958 0.0958 107. (0.00024) RY*( 4)Cl 4 s( 52.43%)p 0.58( 30.25%)d 0.33( 17.31%) -0.0000 -0.0000 0.0016 -0.4000 0.6035 0.0095 0.0013 0.0000 -0.0002 -0.1451 -0.4067 0.0073 -0.0028 -0.0000 -0.0032 0.1353 0.2037 0.1268 -0.0064 0.0000 -0.0032 -0.1391 0.0630 0.1281 -0.0200 -0.0107 -0.0182 0.0945 -0.0908 0.1729 -0.0344 0.2853 -0.0830 -0.1835 -0.0494 108. (0.00023) RY*( 5)Cl 4 s( 0.24%)p99.99( 56.49%)d99.99( 43.27%) 0.0000 0.0000 0.0018 0.0479 -0.0027 -0.0097 -0.0000 0.0000 -0.0071 0.0045 -0.0610 -0.0125 0.0023 -0.0000 -0.0031 0.1648 0.4031 -0.0509 0.0081 -0.0000 0.0114 -0.2937 -0.5270 0.0660 0.0123 -0.0714 0.0279 0.3740 -0.0652 -0.2900 0.0182 -0.4223 0.0751 -0.1139 0.0368 109. (0.00017) RY*( 6)Cl 4 s( 8.58%)p 7.31( 62.74%)d 3.34( 28.68%) -0.0000 0.0000 0.0036 0.1433 0.2526 -0.0382 0.0006 0.0000 0.0061 0.0504 -0.3247 0.0537 -0.0029 0.0000 0.0030 -0.5701 -0.2707 0.1555 0.0022 0.0000 0.0049 -0.0240 -0.0936 0.2909 0.0026 0.0433 -0.0605 -0.2581 -0.0655 -0.3847 0.1221 -0.2008 0.0044 -0.0428 0.0735 110. (0.00008) RY*( 7)Cl 4 s( 14.62%)p 1.45( 21.25%)d 4.39( 64.12%) 111. (0.00001) RY*( 8)Cl 4 s( 6.34%)p 8.73( 55.36%)d 6.04( 38.29%) 112. (0.00000) RY*( 9)Cl 4 s( 38.68%)p 1.35( 52.19%)d 0.24( 9.13%) 113. (0.00000) RY*(10)Cl 4 s( 99.47%)p 0.00( 0.22%)d 0.00( 0.31%) 114. (0.00000) RY*(11)Cl 4 s( 3.90%)p23.68( 92.39%)d 0.95( 3.71%) 115. (0.00000) RY*(12)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 116. (0.00000) RY*(13)Cl 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 117. (0.00001) RY*(14)Cl 4 s( 9.24%)p 7.47( 69.04%)d 2.35( 21.71%) 118. (0.00000) RY*(15)Cl 4 s( 6.18%)p14.36( 88.66%)d 0.84( 5.16%) 119. (0.00000) RY*(16)Cl 4 s( 0.02%)p99.99( 99.92%)d 2.82( 0.06%) 120. (0.00000) RY*(17)Cl 4 s( 2.08%)p41.97( 87.51%)d 4.99( 10.41%) 121. (0.00000) RY*(18)Cl 4 s( 0.03%)p11.49( 0.33%)d99.99( 99.65%) 122. (0.00000) RY*(19)Cl 4 s( 9.11%)p 4.69( 42.78%)d 5.28( 48.11%) 123. (0.00000) RY*(20)Cl 4 s( 0.71%)p 1.25( 0.88%)d99.99( 98.41%) 124. (0.00000) RY*(21)Cl 4 s( 0.07%)p99.99( 99.78%)d 2.25( 0.15%) 125. (0.00000) RY*(22)Cl 4 s( 2.84%)p 1.31( 3.71%)d32.93( 93.46%) 126. (0.00001) RY*(23)Cl 4 s( 22.47%)p 2.59( 58.15%)d 0.86( 19.38%) 127. (0.00000) RY*(24)Cl 4 s( 0.64%)p 2.15( 1.37%)d99.99( 98.00%) 128. (0.00000) RY*(25)Cl 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 129. (0.00000) RY*(26)Cl 4 s( 1.01%)p 1.90( 1.92%)d95.66( 97.06%) 130. (0.06077) BD*( 1) S 1 - O 2 ( 68.19%) 0.8257* S 1 s( 17.76%)p 4.55( 80.75%)d 0.08( 1.49%) 0.0000 -0.0000 0.4047 -0.1165 -0.0150 0.0002 0.0001 -0.0000 -0.8172 -0.0558 -0.0249 0.0110 0.0039 0.0000 0.3647 0.0506 0.0139 -0.0004 -0.0015 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0729 -0.0306 0.0000 -0.0000 0.0000 -0.0000 0.0681 0.0178 -0.0581 -0.0188 ( 31.81%) -0.5640* O 2 s( 27.26%)p 2.62( 71.35%)d 0.05( 1.39%) 0.0000 0.5201 -0.0450 -0.0092 -0.0001 0.7437 -0.0195 -0.0070 -0.0028 -0.3996 0.0157 0.0039 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0857 0.0003 0.0000 0.0000 0.0000 0.0000 0.0562 -0.0011 -0.0584 0.0004 131. (0.28208) BD*( 1) S 1 -Cl 3 ( 60.09%) 0.7752* S 1 s( 5.00%)p18.56( 92.74%)d 0.45( 2.27%) 0.0000 -0.0001 -0.2200 0.0370 -0.0146 -0.0007 0.0000 0.0000 0.1814 -0.0296 0.0093 -0.0059 0.0007 0.0000 0.6402 0.0025 -0.0209 -0.0032 0.0004 -0.0000 -0.6941 -0.0249 0.0261 -0.0057 -0.0007 -0.0045 0.0016 0.0022 -0.0001 0.1295 -0.0088 0.0682 -0.0062 -0.0329 0.0006 ( 39.91%) -0.6318*Cl 3 s( 6.54%)p14.23( 93.01%)d 0.07( 0.45%) -0.0000 -0.0000 -0.2556 0.0054 -0.0050 0.0000 0.0000 -0.0000 -0.0007 -0.0010 0.0037 -0.0001 -0.0002 -0.0000 -0.6097 0.0141 0.0003 0.0003 0.0003 0.0000 0.7469 -0.0162 -0.0020 0.0001 -0.0004 0.0029 0.0004 -0.0034 -0.0006 0.0557 0.0022 0.0237 0.0004 -0.0287 -0.0006 132. (0.28208) BD*( 1) S 1 -Cl 4 ( 60.09%) 0.7752* S 1 s( 5.00%)p18.56( 92.74%)d 0.45( 2.27%) 0.0000 -0.0001 -0.2200 0.0370 -0.0146 -0.0007 0.0000 0.0000 0.1814 -0.0296 0.0093 -0.0059 0.0007 0.0000 0.6402 0.0025 -0.0209 -0.0032 0.0004 0.0000 0.6941 0.0249 -0.0261 0.0057 0.0007 -0.0045 0.0016 -0.0022 0.0001 -0.1295 0.0088 0.0682 -0.0062 -0.0329 0.0006 ( 39.91%) -0.6318*Cl 4 s( 6.54%)p14.23( 93.01%)d 0.07( 0.45%) -0.0000 -0.0000 -0.2556 0.0054 -0.0050 0.0000 0.0000 -0.0000 -0.0007 -0.0010 0.0037 -0.0001 -0.0002 -0.0000 -0.6097 0.0141 0.0003 0.0003 0.0003 -0.0000 -0.7469 0.0162 0.0020 -0.0001 0.0004 0.0029 0.0004 0.0034 0.0006 -0.0557 -0.0022 0.0237 0.0004 -0.0287 -0.0006 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) S 1 - O 2 90.0 151.9 90.0 154.2 2.3 -- -- -- 2. BD ( 1) S 1 -Cl 3 40.9 270.0 42.4 255.9 9.5 140.8 90.2 1.7 3. BD ( 1) S 1 -Cl 4 139.1 270.0 137.6 255.9 9.5 39.2 90.2 1.7 20. LP ( 1) S 1 -- -- 90.0 16.2 -- -- -- -- 21. LP ( 1) O 2 -- -- 90.0 164.4 -- -- -- -- 22. LP ( 2) O 2 -- -- 90.0 64.9 -- -- -- -- 23. LP ( 3) O 2 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 2)Cl 3 -- -- 91.5 355.9 -- -- -- -- 26. LP ( 3)Cl 3 -- -- 49.9 84.9 -- -- -- -- 28. LP ( 2)Cl 4 -- -- 88.5 355.9 -- -- -- -- 29. LP ( 3)Cl 4 -- -- 130.1 84.9 -- -- -- -- 131. BD*( 1) S 1 -Cl 3 40.9 270.0 42.4 255.9 9.5 140.8 90.2 1.7 132. BD*( 1) S 1 -Cl 4 139.1 270.0 137.6 255.9 9.5 39.2 90.2 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) S 1 -Cl 3 / 56. RY*( 1) O 2 1.06 1.18 0.032 2. BD ( 1) S 1 -Cl 3 / 57. RY*( 2) O 2 0.72 1.09 0.025 2. BD ( 1) S 1 -Cl 3 /130. BD*( 1) S 1 - O 2 1.12 0.82 0.028 2. BD ( 1) S 1 -Cl 3 /131. BD*( 1) S 1 -Cl 3 1.60 0.48 0.027 3. BD ( 1) S 1 -Cl 4 / 56. RY*( 1) O 2 1.06 1.18 0.032 3. BD ( 1) S 1 -Cl 4 / 57. RY*( 2) O 2 0.72 1.09 0.025 3. BD ( 1) S 1 -Cl 4 /130. BD*( 1) S 1 - O 2 1.12 0.82 0.028 3. BD ( 1) S 1 -Cl 4 /132. BD*( 1) S 1 -Cl 4 1.60 0.48 0.027 5. CR ( 2) S 1 / 59. RY*( 4) O 2 0.86 9.93 0.083 9. CR ( 1) O 2 / 32. RY*( 3) S 1 1.87 19.55 0.172 9. CR ( 1) O 2 / 35. RY*( 6) S 1 0.78 20.21 0.112 20. LP ( 1) S 1 / 58. RY*( 3) O 2 0.70 1.40 0.028 20. LP ( 1) S 1 / 78. RY*( 1)Cl 3 0.63 1.34 0.026 20. LP ( 1) S 1 /104. RY*( 1)Cl 4 0.63 1.34 0.026 21. LP ( 1) O 2 / 32. RY*( 3) S 1 1.42 1.43 0.040 21. LP ( 1) O 2 / 33. RY*( 4) S 1 0.73 1.25 0.027 21. LP ( 1) O 2 / 35. RY*( 6) S 1 4.30 2.09 0.085 22. LP ( 2) O 2 / 31. RY*( 2) S 1 16.49 0.85 0.112 22. LP ( 2) O 2 / 74. RY*( 19) O 2 0.84 1.89 0.038 22. LP ( 2) O 2 /131. BD*( 1) S 1 -Cl 3 21.59 0.26 0.067 22. LP ( 2) O 2 /132. BD*( 1) S 1 -Cl 4 21.59 0.26 0.067 23. LP ( 3) O 2 / 30. RY*( 1) S 1 15.04 0.81 0.106 23. LP ( 3) O 2 / 34. RY*( 5) S 1 2.85 0.69 0.043 23. LP ( 3) O 2 / 49. RY*( 20) S 1 0.53 2.10 0.032 23. LP ( 3) O 2 / 62. RY*( 7) O 2 0.53 2.37 0.034 23. LP ( 3) O 2 / 70. RY*( 15) O 2 0.53 1.88 0.031 23. LP ( 3) O 2 /131. BD*( 1) S 1 -Cl 3 25.83 0.25 0.072 23. LP ( 3) O 2 /132. BD*( 1) S 1 -Cl 4 25.83 0.25 0.072 25. LP ( 2)Cl 3 / 32. RY*( 3) S 1 0.51 0.93 0.020 25. LP ( 2)Cl 3 / 34. RY*( 5) S 1 1.22 0.69 0.026 25. LP ( 2)Cl 3 /130. BD*( 1) S 1 - O 2 4.35 0.59 0.046 26. LP ( 3)Cl 3 / 32. RY*( 3) S 1 0.64 0.92 0.022 26. LP ( 3)Cl 3 / 33. RY*( 4) S 1 1.70 0.75 0.032 26. LP ( 3)Cl 3 /132. BD*( 1) S 1 -Cl 4 5.70 0.24 0.035 28. LP ( 2)Cl 4 / 32. RY*( 3) S 1 0.51 0.93 0.020 28. LP ( 2)Cl 4 / 34. RY*( 5) S 1 1.22 0.69 0.026 28. LP ( 2)Cl 4 /130. BD*( 1) S 1 - O 2 4.35 0.59 0.046 29. LP ( 3)Cl 4 / 32. RY*( 3) S 1 0.64 0.92 0.022 29. LP ( 3)Cl 4 / 33. RY*( 4) S 1 1.70 0.75 0.032 29. LP ( 3)Cl 4 /131. BD*( 1) S 1 -Cl 3 5.70 0.24 0.035 131. BD*( 1) S 1 -Cl 3 / 30. RY*( 1) S 1 3.07 0.56 0.090 131. BD*( 1) S 1 -Cl 3 / 31. RY*( 2) S 1 0.92 0.59 0.051 131. BD*( 1) S 1 -Cl 3 / 32. RY*( 3) S 1 0.55 0.68 0.044 131. BD*( 1) S 1 -Cl 3 / 34. RY*( 5) S 1 1.00 0.44 0.049 131. BD*( 1) S 1 -Cl 3 / 78. RY*( 1)Cl 3 2.52 0.72 0.101 131. BD*( 1) S 1 -Cl 3 / 79. RY*( 2)Cl 3 0.66 0.57 0.046 132. BD*( 1) S 1 -Cl 4 / 30. RY*( 1) S 1 3.07 0.56 0.090 132. BD*( 1) S 1 -Cl 4 / 31. RY*( 2) S 1 0.92 0.59 0.051 132. BD*( 1) S 1 -Cl 4 / 32. RY*( 3) S 1 0.55 0.68 0.044 132. BD*( 1) S 1 -Cl 4 / 34. RY*( 5) S 1 1.00 0.44 0.049 132. BD*( 1) S 1 -Cl 4 /104. RY*( 1)Cl 4 2.52 0.72 0.101 132. BD*( 1) S 1 -Cl 4 /105. RY*( 2)Cl 4 0.66 0.57 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (OSCl2) 1. BD ( 1) S 1 - O 2 1.99609 -1.03891 131(g),132(g) 2. BD ( 1) S 1 -Cl 3 1.99183 -0.58991 131(g),130(g),56(v),57(v) 3. BD ( 1) S 1 -Cl 4 1.99183 -0.58991 132(g),130(g),56(v),57(v) 4. CR ( 1) S 1 2.00000 -87.97992 5. CR ( 2) S 1 1.99962 -9.04881 59(v) 6. CR ( 3) S 1 1.99983 -6.08488 7. CR ( 4) S 1 1.99991 -6.09277 8. CR ( 5) S 1 1.99996 -6.09428 9. CR ( 1) O 2 1.99981 -18.98089 32(v),35(v) 10. CR ( 1)Cl 3 2.00000 -100.55055 11. CR ( 2)Cl 3 1.99991 -10.38914 12. CR ( 3)Cl 3 2.00000 -7.25241 13. CR ( 4)Cl 3 1.99999 -7.25579 14. CR ( 5)Cl 3 1.99999 -7.25772 15. CR ( 1)Cl 4 2.00000 -100.55055 16. CR ( 2)Cl 4 1.99991 -10.38914 17. CR ( 3)Cl 4 2.00000 -7.25241 18. CR ( 4)Cl 4 1.99999 -7.25579 19. CR ( 5)Cl 4 1.99999 -7.25772 20. LP ( 1) S 1 1.99535 -0.73077 58(v),78(v),104(v) 21. LP ( 1) O 2 1.99598 -0.85838 35(v),32(v),33(v) 22. LP ( 2) O 2 1.73016 -0.37047 131(v),132(v),31(v),74(g) 23. LP ( 3) O 2 1.69443 -0.36322 131(v),132(v),30(v),34(v) 62(g),49(v),70(g) 24. LP ( 1)Cl 3 1.99904 -0.90321 25. LP ( 2)Cl 3 1.95910 -0.35968 130(v),34(v),32(v) 26. LP ( 3)Cl 3 1.94845 -0.35657 132(v),33(v),32(v) 27. LP ( 1)Cl 4 1.99904 -0.90321 28. LP ( 2)Cl 4 1.95910 -0.35968 130(v),34(v),32(v) 29. LP ( 3)Cl 4 1.94845 -0.35657 131(v),33(v),32(v) 30. RY*( 1) S 1 0.05439 0.44995 31. RY*( 2) S 1 0.04272 0.47604 32. RY*( 3) S 1 0.02279 0.56839 33. RY*( 4) S 1 0.01372 0.38861 34. RY*( 5) S 1 0.00941 0.32666 35. RY*( 6) S 1 0.00288 1.23181 36. RY*( 7) S 1 0.00087 1.38619 37. RY*( 8) S 1 0.00054 1.32628 38. RY*( 9) S 1 0.00017 0.86695 39. RY*( 10) S 1 0.00001 1.50306 40. RY*( 11) S 1 0.00001 0.44695 41. RY*( 12) S 1 0.00001 1.44688 42. RY*( 13) S 1 0.00001 0.96348 43. RY*( 14) S 1 0.00001 2.69729 44. RY*( 15) S 1 0.00000 15.98980 45. RY*( 16) S 1 0.00000 16.84482 46. RY*( 17) S 1 0.00000 12.22876 47. RY*( 18) S 1 0.00001 2.09813 48. RY*( 19) S 1 0.00000 1.11596 49. RY*( 20) S 1 0.00001 1.73488 50. RY*( 21) S 1 0.00000 16.09278 51. RY*( 22) S 1 0.00000 2.27897 52. RY*( 23) S 1 0.00000 181.87896 53. RY*( 24) S 1 0.00000 0.75087 54. RY*( 25) S 1 0.00001 1.80427 55. RY*( 26) S 1 0.00001 2.14559 56. RY*( 1) O 2 0.00512 0.59474 57. RY*( 2) O 2 0.00260 0.50053 58. RY*( 3) O 2 0.00139 0.66523 59. RY*( 4) O 2 0.00037 0.88319 60. RY*( 5) O 2 0.00014 1.64414 61. RY*( 6) O 2 0.00008 1.47935 62. RY*( 7) O 2 0.00006 2.00478 63. RY*( 8) O 2 0.00004 1.09608 64. RY*( 9) O 2 0.00001 1.11721 65. RY*( 10) O 2 0.00001 1.14136 66. RY*( 11) O 2 0.00000 4.72107 67. RY*( 12) O 2 0.00000 4.40222 68. RY*( 13) O 2 0.00001 1.79312 69. RY*( 14) O 2 0.00000 6.79006 70. RY*( 15) O 2 0.00001 1.52132 71. RY*( 16) O 2 0.00000 6.62192 72. RY*( 17) O 2 0.00000 4.70587 73. RY*( 18) O 2 0.00000 6.56032 74. RY*( 19) O 2 0.00000 1.51486 75. RY*( 20) O 2 0.00000 6.71451 76. RY*( 21) O 2 0.00000 49.58742 77. RY*( 22) O 2 0.00000 6.72385 78. RY*( 1)Cl 3 0.00240 0.60994 79. RY*( 2)Cl 3 0.00111 0.45360 80. RY*( 3)Cl 3 0.00069 0.54928 81. RY*( 4)Cl 3 0.00024 0.54024 82. RY*( 5)Cl 3 0.00023 0.43844 83. RY*( 6)Cl 3 0.00017 1.04805 84. RY*( 7)Cl 3 0.00008 0.95734 85. RY*( 8)Cl 3 0.00001 0.77927 86. RY*( 9)Cl 3 0.00000 0.71113 87. RY*( 10)Cl 3 0.00000 17.00896 88. RY*( 11)Cl 3 0.00000 2.43873 89. RY*( 12)Cl 3 0.00000 25.36156 90. RY*( 13)Cl 3 0.00000 207.95219 91. RY*( 14)Cl 3 0.00001 0.53394 92. RY*( 15)Cl 3 0.00000 2.42365 93. RY*( 16)Cl 3 0.00000 25.40380 94. RY*( 17)Cl 3 0.00000 0.40548 95. RY*( 18)Cl 3 0.00000 2.34972 96. RY*( 19)Cl 3 0.00000 0.46610 97. RY*( 20)Cl 3 0.00000 2.33739 98. RY*( 21)Cl 3 0.00000 2.58170 99. RY*( 22)Cl 3 0.00000 2.24397 100. RY*( 23)Cl 3 0.00001 0.45124 101. RY*( 24)Cl 3 0.00000 2.30587 102. RY*( 25)Cl 3 0.00000 25.23324 103. RY*( 26)Cl 3 0.00000 2.30656 104. RY*( 1)Cl 4 0.00240 0.60994 105. RY*( 2)Cl 4 0.00111 0.45360 106. RY*( 3)Cl 4 0.00069 0.54928 107. RY*( 4)Cl 4 0.00024 0.54024 108. RY*( 5)Cl 4 0.00023 0.43844 109. RY*( 6)Cl 4 0.00017 1.04805 110. RY*( 7)Cl 4 0.00008 0.95734 111. RY*( 8)Cl 4 0.00001 0.77927 112. RY*( 9)Cl 4 0.00000 0.71113 113. RY*( 10)Cl 4 0.00000 17.00896 114. RY*( 11)Cl 4 0.00000 2.43873 115. RY*( 12)Cl 4 0.00000 25.36156 116. RY*( 13)Cl 4 0.00000 207.95219 117. RY*( 14)Cl 4 0.00001 0.53394 118. RY*( 15)Cl 4 0.00000 2.42365 119. RY*( 16)Cl 4 0.00000 25.40380 120. RY*( 17)Cl 4 0.00000 0.40548 121. RY*( 18)Cl 4 0.00000 2.34972 122. RY*( 19)Cl 4 0.00000 0.46610 123. RY*( 20)Cl 4 0.00000 2.33739 124. RY*( 21)Cl 4 0.00000 2.58170 125. RY*( 22)Cl 4 0.00000 2.24397 126. RY*( 23)Cl 4 0.00001 0.45124 127. RY*( 24)Cl 4 0.00000 2.30587 128. RY*( 25)Cl 4 0.00000 25.23324 129. RY*( 26)Cl 4 0.00000 2.30656 130. BD*( 1) S 1 - O 2 0.06077 0.23182 131. BD*( 1) S 1 -Cl 3 0.28208 -0.11326 132(g),30(g),78(g),34(g) 31(g),79(g),32(g) 132. BD*( 1) S 1 -Cl 4 0.28208 -0.11326 131(g),30(g),104(g),34(g) 31(g),105(g),32(g) ------------------------------- Total Lewis 57.20776 ( 98.6341%) Valence non-Lewis 0.62492 ( 1.0774%) Rydberg non-Lewis 0.16732 ( 0.2885%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Cl2O1S1\BESSELMAN\10-Mar- 2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conn ectivity\\OSCl2 thionyl chloride\\0,1\S\O,1,1.445540967\Cl,1,2.1384961 66,2,107.9938923\Cl,1,2.138496166,2,107.9938923,3,105.177758,0\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-1393.9044177\RMSD=3.465e-09\Dipole=- 0.2384837,0.3117983,-0.4099602\Quadrupole=0.8252085,1.176152,-2.001360 5,-0.6468355,0.3004252,-0.3927818\PG=CS [SG(O1S1),X(Cl2)]\\@ The archive entry for this job was punched. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 09:27:40 2024.