Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379100/Gau-32142.inp" -scrdir="/scratch/webmo-13362/379100/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32143. 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 21-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------- O2SCl(-1) leaving group ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.48402 B2 1.48402 B3 2.63329 A1 114.97403 A2 103.68974 D1 112.4675 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 1.484016 3 8 0 1.345260 0.000000 -0.626563 4 17 0 -0.977748 -2.364284 -0.623205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.484016 0.000000 3 O 1.484016 2.502852 0.000000 4 Cl 2.633290 3.314546 3.314546 0.000000 Stoichiometry ClO2S(1-) Framework group CS[SG(ClS),X(O2)] 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 0.820262 -0.141810 0.000000 2 8 0 0.820262 -0.939455 1.251426 3 8 0 0.820262 -0.939455 -1.251426 4 17 0 -1.544022 1.017662 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8558348 2.6396188 2.1543243 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 68 basis functions, 160 primitive gaussians, 68 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 202.9029720677 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= 68 RedAO= T EigKep= 8.10D-03 NBF= 43 25 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 43 25 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4178623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1008.88316690 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0041 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.28185 -88.86931 -18.98146 -18.98146 -9.19593 Alpha occ. eigenvalues -- -7.90690 -6.95610 -6.95243 -6.95235 -5.87101 Alpha occ. eigenvalues -- -5.87081 -5.86512 -0.90914 -0.81557 -0.54056 Alpha occ. eigenvalues -- -0.43351 -0.27535 -0.27224 -0.27044 -0.14724 Alpha occ. eigenvalues -- -0.13283 -0.13043 -0.07480 -0.07224 -0.06484 Alpha virt. eigenvalues -- 0.09952 0.25857 0.25885 0.43955 0.52613 Alpha virt. eigenvalues -- 0.53463 0.58430 0.66945 0.67951 0.68226 Alpha virt. eigenvalues -- 0.73923 0.87759 0.87859 0.91177 0.96427 Alpha virt. eigenvalues -- 0.98285 1.11188 1.11633 1.12899 1.12995 Alpha virt. eigenvalues -- 1.14512 1.15939 1.17301 1.20446 1.21136 Alpha virt. eigenvalues -- 1.28068 1.36143 1.45673 1.65529 1.95953 Alpha virt. eigenvalues -- 1.96353 1.97961 1.98522 2.04480 2.19473 Alpha virt. eigenvalues -- 2.20896 2.37684 2.84049 2.95528 3.78015 Alpha virt. eigenvalues -- 3.85710 4.10952 4.49023 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.28185 -88.86931 -18.98146 -18.98146 -9.19593 1 1 S 1S 0.00000 0.99612 0.00000 0.00002 -0.00002 2 2S 0.00000 0.01484 0.00000 -0.00008 -0.00011 3 2PX 0.00000 -0.00003 0.00000 0.00001 -0.00002 4 2PY 0.00000 -0.00008 0.00000 -0.00001 0.00004 5 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 6 3S 0.00003 -0.02417 0.00000 0.00077 -0.00108 7 3PX 0.00000 0.00006 0.00000 -0.00008 0.00018 8 3PY -0.00001 0.00001 0.00000 -0.00008 -0.00029 9 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 10 4S -0.00001 0.00278 0.00000 -0.00306 0.00357 11 4PX 0.00001 -0.00018 0.00000 0.00034 -0.00192 12 4PY -0.00004 0.00011 0.00000 0.00124 0.00024 13 4PZ 0.00000 0.00000 -0.00148 0.00000 0.00000 14 5XX 0.00000 0.00854 0.00000 -0.00007 0.00009 15 5YY -0.00001 0.00853 0.00000 -0.00012 0.00000 16 5ZZ -0.00001 0.00857 0.00000 -0.00001 0.00008 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00014 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00019 0.00000 0.00000 20 2 O 1S 0.00001 0.00004 0.70205 0.70202 0.00004 21 2S 0.00003 0.00011 0.01844 0.01834 0.00022 22 2PX -0.00001 -0.00001 0.00000 0.00002 -0.00001 23 2PY 0.00001 -0.00004 0.00027 0.00033 -0.00002 24 2PZ 0.00000 0.00008 -0.00052 -0.00050 -0.00003 25 3S -0.00011 -0.00013 0.00732 0.00808 -0.00122 26 3PX 0.00003 0.00005 0.00000 -0.00009 0.00024 27 3PY -0.00002 0.00007 0.00018 0.00004 -0.00013 28 3PZ 0.00002 -0.00016 -0.00002 -0.00041 0.00035 29 4XX 0.00002 0.00013 -0.00554 -0.00557 0.00013 30 4YY 0.00003 0.00004 -0.00551 -0.00560 0.00008 31 4ZZ 0.00003 -0.00005 -0.00552 -0.00560 0.00006 32 4XY 0.00001 0.00000 0.00000 0.00000 -0.00002 33 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.00004 34 4YZ 0.00001 0.00014 0.00004 -0.00002 -0.00001 35 3 O 1S 0.00001 0.00004 -0.70205 0.70202 0.00004 36 2S 0.00003 0.00011 -0.01844 0.01834 0.00022 37 2PX -0.00001 -0.00001 0.00000 0.00002 -0.00001 38 2PY 0.00001 -0.00004 -0.00027 0.00033 -0.00002 39 2PZ 0.00000 -0.00008 -0.00052 0.00050 0.00003 40 3S -0.00011 -0.00013 -0.00732 0.00808 -0.00122 41 3PX 0.00003 0.00005 0.00000 -0.00009 0.00024 42 3PY -0.00002 0.00007 -0.00018 0.00004 -0.00013 43 3PZ -0.00002 0.00016 -0.00002 0.00041 -0.00035 44 4XX 0.00002 0.00013 0.00554 -0.00557 0.00013 45 4YY 0.00003 0.00004 0.00551 -0.00560 0.00008 46 4ZZ 0.00003 -0.00005 0.00552 -0.00560 0.00006 47 4XY 0.00001 0.00000 0.00000 0.00000 -0.00002 48 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00004 49 4YZ -0.00001 -0.00014 0.00004 0.00002 0.00001 50 4 Cl 1S 0.99600 0.00000 0.00000 0.00000 -0.28468 51 2S 0.01516 0.00000 0.00000 -0.00003 1.02235 52 2PX 0.00001 -0.00001 0.00000 -0.00001 0.00089 53 2PY -0.00001 0.00000 0.00000 0.00000 -0.00030 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.02102 0.00002 0.00000 -0.00006 0.07386 56 3PX -0.00002 0.00000 0.00000 0.00001 0.00060 57 3PY 0.00001 0.00000 0.00000 0.00003 -0.00031 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4S 0.00161 -0.00024 0.00000 0.00036 -0.01356 60 4PX 0.00004 -0.00010 0.00000 0.00018 -0.00168 61 4PY -0.00002 0.00004 0.00000 -0.00024 0.00091 62 4PZ 0.00000 0.00000 0.00011 0.00000 0.00000 63 5XX 0.00755 0.00004 0.00000 -0.00001 -0.01636 64 5YY 0.00755 0.00001 0.00000 -0.00002 -0.01633 65 5ZZ 0.00755 0.00000 0.00000 -0.00006 -0.01631 66 5XY 0.00000 -0.00002 0.00000 -0.00006 0.00004 67 5XZ 0.00000 0.00000 0.00003 0.00000 0.00000 68 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.90690 -6.95610 -6.95243 -6.95235 -5.87101 1 1 S 1S -0.27987 -0.00003 0.00000 0.00000 -0.00009 2 2S 1.02279 -0.00006 0.00003 0.00000 0.00021 3 2PX -0.00343 0.00004 0.00002 0.00000 0.95133 4 2PY -0.01065 -0.00002 0.00001 0.00000 -0.27886 5 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 6 3S 0.07410 -0.00130 0.00009 0.00000 -0.00111 7 3PX -0.00063 -0.00026 -0.00013 0.00000 0.02778 8 3PY -0.00240 0.00014 -0.00007 0.00000 -0.00944 9 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 10 4S -0.01341 0.00311 -0.00121 0.00000 0.00589 11 4PX 0.00179 -0.00151 0.00034 0.00000 -0.00973 12 4PY -0.00066 0.00042 0.00157 0.00000 0.00143 13 4PZ 0.00000 0.00000 0.00000 0.00159 0.00000 14 5XX -0.01656 0.00041 0.00002 0.00000 -0.00052 15 5YY -0.01581 0.00018 0.00002 0.00000 0.00076 16 5ZZ -0.01448 0.00010 -0.00002 0.00000 0.00090 17 5XY -0.00008 -0.00026 -0.00010 0.00000 -0.00087 18 5XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 20 2 O 1S -0.00019 -0.00002 -0.00005 0.00002 0.00012 21 2S 0.00000 -0.00003 -0.00024 0.00011 0.00083 22 2PX 0.00010 0.00008 -0.00005 0.00011 -0.00023 23 2PY 0.00007 -0.00006 0.00006 -0.00001 0.00008 24 2PZ -0.00013 0.00001 0.00006 0.00001 -0.00012 25 3S -0.00098 -0.00013 0.00131 -0.00077 -0.00427 26 3PX -0.00045 -0.00007 0.00010 -0.00030 0.00044 27 3PY -0.00130 0.00010 -0.00018 -0.00011 -0.00082 28 3PZ 0.00231 0.00005 -0.00044 -0.00001 0.00175 29 4XX -0.00006 -0.00007 -0.00016 0.00004 0.00059 30 4YY -0.00012 -0.00011 -0.00017 0.00001 0.00067 31 4ZZ -0.00028 -0.00011 -0.00009 0.00006 0.00018 32 4XY -0.00002 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3PY 0.96362 9 3PZ 0.76865 10 4S 0.45972 11 4PX 0.30006 12 4PY 0.16977 13 4PZ 0.08467 14 5XX -0.00472 15 5YY 0.01475 16 5ZZ 0.05669 17 5XY 0.02786 18 5XZ 0.07299 19 5YZ 0.11285 20 2 O 1S 1.99283 21 2S 0.92709 22 2PX 0.91116 23 2PY 1.01595 24 2PZ 0.91022 25 3S 0.98800 26 3PX 0.65289 27 3PY 0.63787 28 3PZ 0.49550 29 4XX -0.00882 30 4YY -0.00420 31 4ZZ 0.00881 32 4XY 0.00262 33 4XZ 0.00642 34 4YZ 0.00707 35 3 O 1S 1.99283 36 2S 0.92709 37 2PX 0.91116 38 2PY 1.01595 39 2PZ 0.91022 40 3S 0.98800 41 3PX 0.65289 42 3PY 0.63787 43 3PZ 0.49550 44 4XX -0.00882 45 4YY -0.00420 46 4ZZ 0.00881 47 4XY 0.00262 48 4XZ 0.00642 49 4YZ 0.00707 50 4 Cl 1S 1.99865 51 2S 1.98810 52 2PX 1.99060 53 2PY 1.99145 54 2PZ 1.99181 55 3S 1.44296 56 3PX 1.11765 57 3PY 1.19578 58 3PZ 1.22804 59 4S 0.61964 60 4PX 0.67016 61 4PY 0.73875 62 4PZ 0.76262 63 5XX -0.01411 64 5YY -0.02100 65 5ZZ -0.02333 66 5XY 0.00094 67 5XZ 0.00016 68 5YZ 0.00004 Condensed to atoms (all electrons): 1 2 3 4 1 S 14.767136 0.228022 0.228022 0.011075 2 O 0.228022 8.373558 -0.044084 -0.014075 3 O 0.228022 -0.044084 8.373558 -0.014075 4 Cl 0.011075 -0.014075 -0.014075 17.695977 Mulliken charges: 1 1 S 0.765745 2 O -0.543421 3 O -0.543421 4 Cl -0.678902 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.765745 2 O -0.543421 3 O -0.543421 4 Cl -0.678902 Electronic spatial extent (au): = 526.0549 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2483 Y= -0.1552 Z= 0.0000 Tot= 3.2520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2280 YY= -44.5970 ZZ= -44.3655 XY= 7.5877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1645 YY= 0.4665 ZZ= 0.6980 XY= 7.5877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0652 YYY= -7.7810 ZZZ= 0.0000 XYY= 5.3754 XXY= -8.3379 XXZ= 0.0000 XZZ= -2.0081 YZZ= 3.8411 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.9196 YYYY= -198.3246 ZZZZ= -155.2568 XXXY= 108.0326 XXXZ= 0.0000 YYYX= 106.0980 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.1631 XXZZ= -85.7263 YYZZ= -61.6604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.3954 N-N= 2.029029720677D+02 E-N=-2.811737872799D+03 KE= 1.004810292495D+03 Symmetry A' KE= 8.459415988334D+02 Symmetry A" KE= 1.588686936615D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.281854 136.907519 2 O -88.869305 120.981505 3 O -18.981464 29.031541 4 O -18.981461 29.030396 5 O -9.195934 21.551230 6 O -7.906899 18.520845 7 O -6.956096 20.546671 8 O -6.952430 20.554570 9 O -6.952347 20.554560 10 O -5.871007 17.527748 11 O -5.870806 17.502742 12 O -5.865116 17.525524 13 O -0.909139 2.726734 14 O -0.815565 2.931056 15 O -0.540558 3.064626 16 O -0.433509 3.108252 17 O -0.275354 2.644985 18 O -0.272242 1.996299 19 O -0.270437 2.069620 20 O -0.147236 2.248248 21 O -0.132834 2.330310 22 O -0.130434 2.271129 23 O -0.074801 2.159216 24 O -0.072237 2.190906 25 O -0.064841 2.428917 26 V 0.099522 2.817209 27 V 0.258568 2.350676 28 V 0.258845 1.916155 29 V 0.439548 2.149575 30 V 0.526134 2.717903 31 V 0.534633 2.352918 32 V 0.584297 3.136084 33 V 0.669451 2.535940 34 V 0.679511 2.833187 35 V 0.682257 2.877416 36 V 0.739229 2.637919 37 V 0.877594 2.729108 38 V 0.878591 2.742710 39 V 0.911766 2.673818 40 V 0.964272 2.482820 41 V 0.982852 2.571972 42 V 1.111881 2.729886 43 V 1.116333 2.739947 44 V 1.128992 2.648169 45 V 1.129953 2.626043 46 V 1.145120 3.089691 47 V 1.159393 2.891533 48 V 1.173012 3.097541 49 V 1.204463 3.299215 50 V 1.211357 3.632005 51 V 1.280675 3.156657 52 V 1.361435 3.908643 53 V 1.456729 2.930735 54 V 1.655292 2.659370 55 V 1.959534 2.812178 56 V 1.963530 2.829347 57 V 1.979614 2.881338 58 V 1.985220 2.881597 59 V 2.044798 3.129230 60 V 2.194729 3.342330 61 V 2.208963 3.291677 62 V 2.376841 3.585651 63 V 2.840488 4.949638 64 V 2.955277 5.001518 65 V 3.780147 9.975013 66 V 3.857103 10.233060 67 V 4.109523 12.723199 68 V 4.490227 14.992420 Total kinetic energy from orbitals= 1.004810292495D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379100/Gau-32143.EIn" output file "/scratch/webmo-13362/379100/Gau-32143.EOu" message file "/scratch/webmo-13362/379100/Gau-32143.EMs" fchk file "/scratch/webmo-13362/379100/Gau-32143.EFC" mat. el file "/scratch/webmo-13362/379100/Gau-32143.EUF" Writing Wrt12E file "/scratch/webmo-13362/379100/Gau-32143.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 2346 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 1996-2017 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: O2SCl(-1) leaving group NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -87.68728 2 S 1 s Cor( 2s) 1.99999 -9.08846 3 S 1 s Val( 3s) 1.64339 -0.37316 4 S 1 s Ryd( 4s) 0.04599 0.53817 5 S 1 s Ryd( 5s) 0.00003 4.09839 6 S 1 px Cor( 2p) 1.99999 -5.87053 7 S 1 px Val( 3p) 0.99196 -0.07444 8 S 1 px Ryd( 4p) 0.00325 0.55338 9 S 1 py Cor( 2p) 1.99999 -5.86577 10 S 1 py Val( 3p) 1.07309 -0.00821 11 S 1 py Ryd( 4p) 0.00458 0.54879 12 S 1 pz Cor( 2p) 1.99997 -5.87070 13 S 1 pz Val( 3p) 0.61630 0.10232 14 S 1 pz Ryd( 4p) 0.01923 0.59170 15 S 1 dxy Ryd( 3d) 0.00939 0.95031 16 S 1 dxz Ryd( 3d) 0.02266 1.01558 17 S 1 dyz Ryd( 3d) 0.02515 1.29879 18 S 1 dx2y2 Ryd( 3d) 0.00537 0.99419 19 S 1 dz2 Ryd( 3d) 0.03475 1.18732 20 O 2 s Cor( 1s) 2.00000 -18.98143 21 O 2 s Val( 2s) 1.84682 -0.63267 22 O 2 s Ryd( 3s) 0.00202 1.72203 23 O 2 s Ryd( 4s) 0.00020 3.52235 24 O 2 px Val( 2p) 1.63012 -0.11590 25 O 2 px Ryd( 3p) 0.00080 1.15715 26 O 2 py Val( 2p) 1.77680 -0.12961 27 O 2 py Ryd( 3p) 0.00102 1.20233 28 O 2 pz Val( 2p) 1.61795 -0.13955 29 O 2 pz Ryd( 3p) 0.00067 1.27820 30 O 2 dxy Ryd( 3d) 0.00143 1.99920 31 O 2 dxz Ryd( 3d) 0.00343 2.04816 32 O 2 dyz Ryd( 3d) 0.00634 2.33315 33 O 2 dx2y2 Ryd( 3d) 0.00164 2.03047 34 O 2 dz2 Ryd( 3d) 0.00576 2.22217 35 O 3 s Cor( 1s) 2.00000 -18.98143 36 O 3 s Val( 2s) 1.84682 -0.63267 37 O 3 s Ryd( 3s) 0.00202 1.72203 38 O 3 s Ryd( 4s) 0.00020 3.52235 39 O 3 px Val( 2p) 1.63012 -0.11590 40 O 3 px Ryd( 3p) 0.00080 1.15715 41 O 3 py Val( 2p) 1.77680 -0.12961 42 O 3 py Ryd( 3p) 0.00102 1.20233 43 O 3 pz Val( 2p) 1.61795 -0.13955 44 O 3 pz Ryd( 3p) 0.00067 1.27820 45 O 3 dxy Ryd( 3d) 0.00143 1.99920 46 O 3 dxz Ryd( 3d) 0.00343 2.04816 47 O 3 dyz Ryd( 3d) 0.00634 2.33315 48 O 3 dx2y2 Ryd( 3d) 0.00164 2.03047 49 O 3 dz2 Ryd( 3d) 0.00576 2.22217 50 Cl 4 s Cor( 1s) 2.00000 -101.18644 51 Cl 4 s Cor( 2s) 2.00000 -9.28976 52 Cl 4 s Val( 3s) 1.98948 -0.53072 53 Cl 4 s Ryd( 4s) 0.00017 0.75897 54 Cl 4 s Ryd( 5s) 0.00000 4.47812 55 Cl 4 px Cor( 2p) 2.00000 -6.95528 56 Cl 4 px Val( 3p) 1.79352 -0.07248 57 Cl 4 px Ryd( 4p) 0.00055 0.74291 58 Cl 4 py Cor( 2p) 2.00000 -6.95316 59 Cl 4 py Val( 3p) 1.93933 -0.07320 60 Cl 4 py Ryd( 4p) 0.00012 0.72580 61 Cl 4 pz Cor( 2p) 2.00000 -6.95231 62 Cl 4 pz Val( 3p) 1.99047 -0.07270 63 Cl 4 pz Ryd( 4p) 0.00037 0.70235 64 Cl 4 dxy Ryd( 3d) 0.00037 1.18728 65 Cl 4 dxz Ryd( 3d) 0.00008 1.13815 66 Cl 4 dyz Ryd( 3d) 0.00002 1.13138 67 Cl 4 dx2y2 Ryd( 3d) 0.00028 1.14070 68 Cl 4 dz2 Ryd( 3d) 0.00019 1.15175 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.50491 9.99994 4.32474 0.17041 14.49509 O 2 -0.89499 2.00000 6.87170 0.02329 8.89499 O 3 -0.89499 2.00000 6.87170 0.02329 8.89499 Cl 4 -0.71493 9.99999 7.71279 0.00215 17.71493 ==================================================================== * Total * -1.00000 23.99993 25.78093 0.21915 50.00000 Natural Population --------------------------------------------------------- Core 23.99993 ( 99.9997% of 24) Valence 25.78093 ( 99.1574% of 26) Natural Minimal Basis 49.78085 ( 99.5617% of 50) Natural Rydberg Basis 0.21915 ( 0.4383% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.64)3p( 2.68)4s( 0.05)3d( 0.10)4p( 0.03) O 2 [core]2s( 1.85)2p( 5.02)3d( 0.02) O 3 [core]2s( 1.85)2p( 5.02)3d( 0.02) Cl 4 [core]3s( 1.99)3p( 5.72) 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 45.99283 4.00717 12 3 0 8 5 5 2 2 1.84 49.01472 0.98528 12 5 0 8 1 3 3 2 1.73 49.01369 0.98631 12 3 0 10 1 3 4 2 1.63 48.65114 1.34886 12 2 0 11 0 3 5 2 1.51 48.65114 1.34886 12 2 0 11 0 3 6 2 1.41 47.49382 2.50618 12 0 0 13 0 3 7 2 1.84 49.01472 0.98528 12 5 0 8 1 3 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 23.99993 (100.000% of 24) Valence Lewis 25.01479 ( 96.211% of 26) ================== ============================= Total Lewis 49.01472 ( 98.029% of 50) ----------------------------------------------------- Valence non-Lewis 0.81831 ( 1.637% of 50) Rydberg non-Lewis 0.16697 ( 0.334% of 50) ================== ============================= Total non-Lewis 0.98528 ( 1.971% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (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 2. (1.99999) CR ( 2) S 1 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 3. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99997) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 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 8. (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 9. (2.00000) 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 10. (2.00000) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 5)Cl 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99796) LP ( 1) S 1 s( 71.03%)p 0.41( 28.81%)d 0.00( 0.16%) 0.0000 0.0000 0.8418 0.0403 0.0001 0.0000 0.1449 0.0255 0.0000 0.5157 0.0207 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0168 -0.0362 14. (1.99559) LP ( 1) O 2 s( 73.34%)p 0.36( 26.63%)d 0.00( 0.03%) 0.0000 0.8563 0.0080 0.0030 -0.0434 -0.0006 -0.3571 -0.0015 0.3700 0.0052 -0.0018 0.0025 0.0136 0.0069 -0.0050 15. (1.84699) LP ( 2) O 2 s( 1.33%)p74.25( 98.42%)d 0.20( 0.26%) 0.0000 0.1150 -0.0031 -0.0028 0.1208 -0.0024 0.8219 -0.0064 0.5422 -0.0042 0.0041 -0.0047 -0.0219 -0.0243 -0.0384 16. (1.99559) LP ( 1) O 3 s( 73.34%)p 0.36( 26.63%)d 0.00( 0.03%) 0.0000 0.8563 0.0080 0.0030 -0.0434 -0.0006 -0.3571 -0.0015 -0.3700 -0.0052 -0.0018 -0.0025 -0.0136 0.0069 -0.0050 17. (1.84699) LP ( 2) O 3 s( 1.33%)p74.25( 98.42%)d 0.20( 0.26%) 0.0000 0.1150 -0.0031 -0.0028 0.1208 -0.0024 0.8219 -0.0064 -0.5422 0.0042 0.0041 0.0047 0.0219 -0.0243 -0.0384 18. (1.99989) LP ( 1)Cl 4 s( 94.03%)p 0.06( 5.97%)d 0.00( 0.00%) 0.0000 0.0000 0.9697 -0.0004 0.0000 0.0000 -0.2399 0.0001 0.0000 -0.0460 -0.0004 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0008 -0.0014 19. (1.99179) LP ( 2)Cl 4 s( 2.18%)p44.88( 97.82%)d 0.00( 0.00%) 0.0000 0.0000 0.1476 0.0003 -0.0001 0.0000 0.4256 0.0001 0.0000 0.8928 0.0017 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0032 -0.0004 20. (1.99052) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 0.0000 0.0048 -0.0012 0.0000 0.0000 21. (1.99417) BD ( 1) S 1- O 2 ( 30.88%) 0.5557* S 1 s( 16.36%)p 5.00( 81.87%)d 0.11( 1.77%) 0.0000 0.0000 0.3763 -0.1483 -0.0007 0.0000 -0.1274 -0.0134 0.0000 -0.5623 0.0319 0.0000 0.6901 -0.0940 0.0025 -0.0283 -0.1109 -0.0301 0.0609 ( 69.12%) 0.8314* O 2 s( 25.05%)p 2.97( 74.38%)d 0.02( 0.57%) 0.0000 0.4999 -0.0229 -0.0065 -0.0584 -0.0028 0.4300 0.0049 -0.7451 -0.0159 -0.0025 0.0028 -0.0581 -0.0164 0.0450 22. (1.99809) BD ( 1) S 1- O 3 ( 25.58%) 0.5058* S 1 s( 0.04%)p99.99( 97.61%)d54.35( 2.35%) 0.0000 0.0000 -0.0021 -0.0207 -0.0008 0.0000 0.9514 0.0223 0.0000 -0.2620 -0.0047 0.0000 -0.0413 0.0062 -0.0821 -0.1268 0.0228 -0.0116 -0.0001 ( 74.42%) 0.8627* O 3 s( 1.00%)p98.77( 98.69%)d 0.31( 0.31%) 0.0000 0.0999 -0.0029 0.0005 0.9786 0.0005 -0.0499 -0.0001 0.1637 0.0035 0.0285 0.0459 0.0054 0.0025 0.0108 23. (1.99368) BD ( 2) S 1- O 3 ( 30.96%) 0.5564* S 1 s( 16.27%)p 5.04( 81.97%)d 0.11( 1.76%) 0.0000 0.0000 0.3757 -0.1468 -0.0007 0.0000 -0.1825 -0.0147 0.0000 -0.5459 0.0321 0.0000 -0.6916 0.0943 0.0073 0.0203 0.1121 -0.0293 0.0608 ( 69.04%) 0.8309* O 3 s( 24.33%)p 3.09( 75.10%)d 0.02( 0.57%) 0.0000 0.4927 -0.0225 -0.0065 -0.1511 -0.0013 0.4367 0.0049 0.7329 0.0156 -0.0049 -0.0070 0.0580 -0.0168 0.0443 24. (1.98553) BD ( 1) O 2-Cl 4 ( 41.93%) 0.6475* O 2 s( 0.28%)p99.99( 99.45%)d 0.93( 0.26%) 0.0000 0.0531 -0.0034 0.0006 0.9885 -0.0164 -0.0907 -0.0006 -0.0941 -0.0025 0.0251 -0.0440 0.0016 0.0061 0.0054 ( 58.07%) 0.7620*Cl 4 s( 3.79%)p25.39( 96.20%)d 0.00( 0.01%) 0.0000 0.0000 0.1946 0.0056 -0.0001 0.0000 0.8724 0.0078 0.0000 -0.4481 0.0028 0.0000 0.0000 -0.0080 -0.0056 -0.0016 0.0014 0.0050 -0.0046 25. (1.37799) BD*( 1) O 2-Cl 4 ( 58.07%) 0.7620* O 2 s( 0.28%)p99.99( 99.45%)d 0.93( 0.26%) 0.0000 -0.0531 0.0034 -0.0006 -0.9885 0.0164 0.0907 0.0006 0.0941 0.0025 -0.0251 0.0440 -0.0016 -0.0061 -0.0054 ( 41.93%) -0.6475*Cl 4 s( 3.79%)p25.39( 96.20%)d 0.00( 0.01%) 0.0000 0.0000 -0.1946 -0.0056 0.0001 0.0000 -0.8724 -0.0078 0.0000 0.4481 -0.0028 0.0000 0.0000 0.0080 0.0056 0.0016 -0.0014 -0.0050 0.0046 ---------------- non-Lewis ---------------------------------------------------- 26. (0.12133) BD*( 1) S 1- O 2 ( 69.12%) 0.8314* S 1 s( 16.36%)p 5.00( 81.87%)d 0.11( 1.77%) 0.0000 0.0000 0.3763 -0.1483 -0.0007 0.0000 -0.1274 -0.0134 0.0000 -0.5623 0.0319 0.0000 0.6901 -0.0940 0.0025 -0.0283 -0.1109 -0.0301 0.0609 ( 30.88%) -0.5557* O 2 s( 25.05%)p 2.97( 74.38%)d 0.02( 0.57%) 0.0000 0.4999 -0.0229 -0.0065 -0.0584 -0.0028 0.4300 0.0049 -0.7451 -0.0159 -0.0025 0.0028 -0.0581 -0.0164 0.0450 27. (0.56951) BD*( 1) S 1- O 3 ( 74.42%) 0.8627* S 1 s( 0.04%)p99.99( 97.61%)d54.35( 2.35%) 0.0000 0.0000 0.0021 0.0207 0.0008 0.0000 -0.9514 -0.0223 0.0000 0.2620 0.0047 0.0000 0.0413 -0.0062 0.0821 0.1268 -0.0228 0.0116 0.0001 ( 25.58%) -0.5058* O 3 s( 1.00%)p98.77( 98.69%)d 0.31( 0.31%) 0.0000 -0.0999 0.0029 -0.0005 -0.9786 -0.0005 0.0499 0.0001 -0.1637 -0.0035 -0.0285 -0.0459 -0.0054 -0.0025 -0.0108 28. (0.12747) BD*( 2) S 1- O 3 ( 69.04%) 0.8309* S 1 s( 16.27%)p 5.04( 81.97%)d 0.11( 1.76%) 0.0000 0.0000 0.3757 -0.1468 -0.0007 0.0000 -0.1825 -0.0147 0.0000 -0.5459 0.0321 0.0000 -0.6916 0.0943 0.0073 0.0203 0.1121 -0.0293 0.0608 ( 30.96%) -0.5564* O 3 s( 24.33%)p 3.09( 75.10%)d 0.02( 0.57%) 0.0000 0.4927 -0.0225 -0.0065 -0.1511 -0.0013 0.4367 0.0049 0.7329 0.0156 -0.0049 -0.0070 0.0580 -0.0168 0.0443 29. (0.05874) RY ( 1) S 1 s( 36.35%)p 0.16( 5.65%)d 1.60( 58.00%) 0.0000 0.0000 0.0639 0.5995 0.0027 0.0000 -0.0397 0.0867 0.0000 -0.1886 -0.1088 0.0000 0.0001 0.0001 0.0296 0.0054 -0.0005 -0.1319 -0.7495 30. (0.04251) RY ( 2) S 1 s( 0.00%)p 1.00( 43.08%)d 1.32( 56.92%) 0.0000 0.0000 -0.0001 0.0010 0.0006 0.0000 0.0226 0.0055 0.0000 -0.0065 0.0063 0.0000 0.2073 0.6223 0.0217 0.2603 0.7078 -0.0071 0.0046 31. (0.03897) RY ( 3) S 1 s( 0.01%)p 1.00( 3.80%)d25.34( 96.20%) 0.0000 0.0000 -0.0005 0.0082 0.0040 0.0000 0.1313 0.0353 0.0000 -0.0380 0.0407 0.0000 -0.0276 -0.1250 0.1416 0.9394 -0.2377 -0.0463 0.0280 32. (0.00966) RY ( 4) S 1 s( 1.16%)p 8.22( 9.52%)d77.09( 89.32%) 0.0000 0.0000 -0.0164 0.1046 0.0196 0.0000 0.0470 0.1935 0.0000 -0.0029 0.2353 0.0000 -0.0008 0.0134 0.8733 -0.1695 0.0150 -0.2805 0.1514 33. (0.00377) RY ( 5) S 1 s( 26.48%)p 1.50( 39.75%)d 1.28( 33.77%) 0.0000 0.0000 0.0608 0.5072 -0.0622 0.0000 -0.0043 0.0411 0.0000 -0.0922 -0.6223 0.0000 0.0000 -0.0006 0.1159 0.0015 0.0003 0.3067 0.4798 34. (0.00263) RY ( 6) S 1 s( 0.00%)p 1.00( 57.93%)d 0.73( 42.07%) 0.0000 0.0000 -0.0002 0.0015 0.0000 0.0000 -0.0014 0.0022 0.0000 0.0006 0.0034 0.0000 0.0027 -0.7611 0.0090 0.0606 0.6457 -0.0045 0.0020 35. (0.00098) RY ( 7) S 1 s( 16.13%)p 0.28( 4.57%)d 4.92( 79.31%) 0.0000 0.0000 0.0121 0.3813 -0.1253 0.0000 -0.0326 0.0360 0.0000 0.0035 0.2081 0.0000 0.0000 0.0012 -0.3952 0.0049 -0.0018 -0.6976 0.3876 36. (0.00008) RY ( 8) S 1 s( 10.31%)p 7.97( 82.22%)d 0.72( 7.47%) 37. (0.00000) RY ( 9) S 1 s( 7.84%)p 8.00( 62.69%)d 3.76( 29.47%) 38. (0.00000) RY (10) S 1 s( 98.03%)p 0.01( 0.54%)d 0.01( 1.43%) 39. (0.00215) RY ( 1) O 2 s( 60.49%)p 0.61( 37.09%)d 0.04( 2.42%) 0.0000 -0.0002 0.7558 -0.1835 0.0000 -0.1017 -0.0019 -0.5774 -0.0100 -0.1644 -0.0117 0.0007 -0.1483 -0.0453 0.0029 40. (0.00097) RY ( 2) O 2 s( 6.09%)p14.73( 89.74%)d 0.68( 4.17%) 0.0000 0.0034 0.2371 0.0686 0.0082 0.9307 0.0006 0.1114 -0.0070 0.1367 0.0877 -0.1405 -0.0884 -0.0646 -0.0476 41. (0.00061) RY ( 3) O 2 s( 27.79%)p 2.40( 66.62%)d 0.20( 5.59%) 0.0000 0.0038 0.5043 0.1533 -0.0007 -0.3040 0.0064 0.5489 -0.0177 0.5217 0.0595 0.0532 -0.1158 -0.0564 -0.1814 42. (0.00010) RY ( 4) O 2 s( 1.95%)p 1.56( 3.04%)d48.76( 95.01%) 43. (0.00005) RY ( 5) O 2 s( 2.06%)p 1.01( 2.08%)d46.44( 95.86%) 44. (0.00003) RY ( 6) O 2 s( 29.05%)p 0.53( 15.46%)d 1.91( 55.49%) 45. (0.00001) RY ( 7) O 2 s( 8.01%)p 1.33( 10.67%)d10.16( 81.32%) 46. (0.00001) RY ( 8) O 2 s( 7.82%)p 8.97( 70.14%)d 2.82( 22.04%) 47. (0.00000) RY ( 9) O 2 s( 4.71%)p 0.45( 2.11%)d19.78( 93.17%) 48. (0.00000) RY (10) O 2 s( 52.02%)p 0.08( 4.16%)d 0.84( 43.82%) 49. (0.00215) RY ( 1) O 3 s( 59.85%)p 0.63( 37.81%)d 0.04( 2.34%) 0.0000 -0.0003 0.7513 -0.1845 -0.0001 -0.1277 -0.0018 -0.5781 0.0100 0.1658 -0.0157 -0.0044 0.1460 -0.0429 0.0023 50. (0.00081) RY ( 2) O 3 s( 5.80%)p15.63( 90.63%)d 0.62( 3.58%) 0.0000 0.0023 0.2347 0.0538 -0.0076 0.9426 0.0022 0.0672 0.0058 -0.1150 0.0128 0.1535 0.0778 -0.0353 -0.0687 51. (0.00062) RY ( 3) O 3 s( 28.79%)p 2.27( 65.36%)d 0.20( 5.84%) 0.0000 0.0042 0.5128 0.1580 0.0021 -0.2594 0.0063 0.5549 0.0183 -0.5272 0.0675 -0.0474 0.1197 -0.0601 -0.1836 52. (0.00009) RY ( 4) O 3 s( 2.71%)p 1.23( 3.34%)d34.69( 93.95%) 53. (0.00003) RY ( 5) O 3 s( 0.48%)p 1.98( 0.94%)d99.99( 98.58%) 54. (0.00003) RY ( 6) O 3 s( 29.84%)p 0.54( 16.06%)d 1.81( 54.11%) 55. (0.00001) RY ( 7) O 3 s( 7.93%)p 1.33( 10.51%)d10.29( 81.56%) 56. (0.00001) RY ( 8) O 3 s( 7.83%)p 8.96( 70.18%)d 2.81( 21.99%) 57. (0.00000) RY ( 9) O 3 s( 4.75%)p 0.46( 2.17%)d19.58( 93.08%) 58. (0.00000) RY (10) O 3 s( 52.03%)p 0.08( 4.16%)d 0.84( 43.81%) 59. (0.00126) RY ( 1)Cl 4 s( 12.02%)p 4.56( 54.78%)d 2.76( 33.20%) 0.0000 0.0000 0.0008 0.3467 -0.0021 0.0000 -0.0032 0.6968 0.0000 0.0012 -0.1906 0.0000 0.0001 -0.1612 0.3893 -0.0320 0.0279 -0.3099 0.2874 60. (0.00049) RY ( 2)Cl 4 s( 0.08%)p99.99( 92.10%)d97.88( 7.82%) 0.0000 0.0000 0.0019 0.0282 -0.0013 0.0000 0.0073 0.1066 0.0000 -0.0036 -0.0323 0.0000 -0.0003 0.9532 0.0631 0.1841 -0.1625 -0.0973 0.0669 61. (0.00011) RY ( 3)Cl 4 s( 34.16%)p 0.20( 6.71%)d 1.73( 59.14%) 0.0000 0.0000 -0.0031 0.5843 0.0146 0.0000 -0.0084 0.1628 0.0000 0.0024 -0.1937 0.0000 0.0000 0.0545 -0.0925 0.0085 -0.0083 0.6902 -0.3261 62. (0.00004) RY ( 4)Cl 4 s( 0.18%)p99.99( 85.33%)d80.19( 14.49%) 63. (0.00003) RY ( 5)Cl 4 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 64. (0.00002) RY ( 6)Cl 4 s( 12.00%)p 0.96( 11.55%)d 6.37( 76.45%) 65. (0.00000) RY ( 7)Cl 4 s( 41.75%)p 0.99( 41.21%)d 0.41( 17.04%) 66. (0.00000) RY ( 8)Cl 4 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 67. (0.00000) RY ( 9)Cl 4 s( 93.98%)p 0.01( 0.68%)d 0.06( 5.34%) 68. (0.00000) RY (10)Cl 4 s( 5.82%)p 0.25( 1.44%)d15.94( 92.74%) 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 =============================================================================== 13. LP ( 1) S 1 -- -- 90.0 71.9 -- -- -- -- 14. LP ( 1) O 2 -- -- 45.1 262.5 -- -- -- -- 15. LP ( 2) O 2 -- -- 58.3 81.9 -- -- -- -- 16. LP ( 1) O 3 -- -- 134.9 262.5 -- -- -- -- 17. LP ( 2) O 3 -- -- 121.7 81.9 -- -- -- -- 19. LP ( 2)Cl 4 -- -- 90.0 63.6 -- -- -- -- 20. LP ( 3)Cl 4 -- -- 0.8 346.1 -- -- -- -- 21. BD ( 1) S 1- O 2 32.5 270.0 38.2 251.3 12.1 149.7 97.0 4.3 22. BD ( 1) S 1- O 3 147.5 270.0 106.3 337.3 64.2 78.6 358.1 81.4 23. BD ( 2) S 1- O 3 147.5 270.0 141.8 246.8 14.5 31.9 106.8 8.9 24. BD ( 1) O 2-Cl 4 112.2 140.4 84.4 174.5 43.4 89.9 332.6 25.1 25. BD*( 1) O 2-Cl 4 112.2 140.4 84.4 174.5 43.4 89.9 332.6 25.1 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Cl 4:- O 2-: O 3 42.2/57.8 1.9482 25 17 29 30 17 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 13. LP ( 1) S 1 27. BD*( 1) S 1- O 3 0.80 0.43 0.017 13. LP ( 1) S 1 39. RY ( 1) O 2 0.69 2.15 0.034 13. LP ( 1) S 1 49. RY ( 1) O 3 0.69 2.14 0.034 14. LP ( 1) O 2 34. RY ( 6) S 1 0.73 1.39 0.028 15. LP ( 2) O 2 27. BD*( 1) S 1- O 3 0.94 0.19 0.012 15. LP ( 2) O 2 28. BD*( 2) S 1- O 3 22.66 0.58 0.102 15. LP ( 2) O 2 29. RY ( 1) S 1 10.02 0.94 0.087 15. LP ( 2) O 2 30. RY ( 2) S 1 1.61 1.01 0.036 15. LP ( 2) O 2 33. RY ( 5) S 1 2.78 0.87 0.044 15. LP ( 2) O 2 45. RY ( 7) O 2 0.67 2.04 0.033 16. LP ( 1) O 3 34. RY ( 6) S 1 0.74 1.39 0.029 17. LP ( 2) O 3 26. BD*( 1) S 1- O 2 22.59 0.58 0.102 17. LP ( 2) O 3 29. RY ( 1) S 1 10.05 0.94 0.087 17. LP ( 2) O 3 30. RY ( 2) S 1 1.69 1.01 0.037 17. LP ( 2) O 3 33. RY ( 5) S 1 2.77 0.87 0.044 17. LP ( 2) O 3 55. RY ( 7) O 3 0.68 2.04 0.033 18. LP ( 1)Cl 4 27. BD*( 1) S 1- O 3 2.74 0.57 0.035 20. LP ( 3)Cl 4 26. BD*( 1) S 1- O 2 0.64 0.52 0.016 20. LP ( 3)Cl 4 28. BD*( 2) S 1- O 3 0.62 0.52 0.016 21. BD ( 1) S 1- O 2 28. BD*( 2) S 1- O 3 2.28 1.07 0.044 21. BD ( 1) S 1- O 2 30. RY ( 2) S 1 0.68 1.50 0.029 22. BD ( 1) S 1- O 3 27. BD*( 1) S 1- O 3 5.27 0.29 0.035 23. BD ( 2) S 1- O 3 26. BD*( 1) S 1- O 2 2.71 1.06 0.048 23. BD ( 2) S 1- O 3 30. RY ( 2) S 1 0.56 1.50 0.026 24. BD ( 1) O 2-Cl 4 27. BD*( 1) S 1- O 3 0.97 0.17 0.012 24. BD ( 1) O 2-Cl 4 31. RY ( 3) S 1 2.50 1.11 0.047 24. BD ( 1) O 2-Cl 4 32. RY ( 4) S 1 5.25 1.01 0.065 25. BD*( 1) O 2-Cl 4 27. BD*( 1) S 1- O 3 131.90 0.16 0.131 25. BD*( 1) O 2-Cl 4 31. RY ( 3) S 1 7.49 1.10 0.081 25. BD*( 1) O 2-Cl 4 32. RY ( 4) S 1 0.62 1.00 0.022 25. BD*( 1) O 2-Cl 4 35. RY ( 7) S 1 0.54 1.13 0.022 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2SCl) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -87.68728 2. CR ( 2) S 1 1.99999 -9.08846 3. CR ( 3) S 1 1.99999 -5.87053 4. CR ( 4) S 1 1.99999 -5.86577 5. CR ( 5) S 1 1.99997 -5.87070 6. CR ( 1) O 2 2.00000 -18.98143 7. CR ( 1) O 3 2.00000 -18.98143 8. CR ( 1)Cl 4 2.00000 -101.18644 9. CR ( 2)Cl 4 2.00000 -9.28976 10. CR ( 3)Cl 4 2.00000 -6.95528 11. CR ( 4)Cl 4 2.00000 -6.95316 12. CR ( 5)Cl 4 2.00000 -6.95231 13. LP ( 1) S 1 1.99796 -0.36987 27(g),49(v),39(v) 14. LP ( 1) O 2 1.99559 -0.49060 34(v) 15. LP ( 2) O 2 1.84699 -0.12914 28(v),29(v),33(v),30(v) 27(v),45(g) 16. LP ( 1) O 3 1.99559 -0.49060 34(v) 17. LP ( 2) O 3 1.84699 -0.12914 26(v),29(v),33(v),30(v) 55(g) 18. LP ( 1)Cl 4 1.99989 -0.50292 27(r) 19. LP ( 2)Cl 4 1.99179 -0.08387 20. LP ( 3)Cl 4 1.99052 -0.07271 26(v),28(r) 21. BD ( 1) S 1- O 2 1.99417 -0.62094 28(g),30(g) 22. BD ( 1) S 1- O 3 1.99809 -0.22894 27(g) 23. BD ( 2) S 1- O 3 1.99368 -0.61322 26(g),30(g) 24. BD ( 1) O 2-Cl 4 1.98553 -0.10946 32(v),31(v),27(v) 25. BD*( 1) O 2-Cl 4 1.37799 -0.09927 27(v),31(v),32(v),35(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) S 1- O 2 0.12133 0.45176 27. BD*( 1) S 1- O 3 0.56951 0.06313 28. BD*( 2) S 1- O 3 0.12747 0.44633 29. RY ( 1) S 1 0.05874 0.81382 30. RY ( 2) S 1 0.04251 0.88253 31. RY ( 3) S 1 0.03897 0.99896 32. RY ( 4) S 1 0.00966 0.89623 33. RY ( 5) S 1 0.00377 0.73929 34. RY ( 6) S 1 0.00263 0.89536 35. RY ( 7) S 1 0.00098 1.03481 36. RY ( 8) S 1 0.00008 0.67197 37. RY ( 9) S 1 0.00000 0.71479 38. RY (10) S 1 0.00000 3.96509 39. RY ( 1) O 2 0.00215 1.77943 40. RY ( 2) O 2 0.00097 1.23651 41. RY ( 3) O 2 0.00061 1.39285 42. RY ( 4) O 2 0.00010 2.25659 43. RY ( 5) O 2 0.00005 2.05613 44. RY ( 6) O 2 0.00003 2.21647 45. RY ( 7) O 2 0.00001 1.91133 46. RY ( 8) O 2 0.00001 1.77575 47. RY ( 9) O 2 0.00000 2.08769 48. RY (10) O 2 0.00000 2.80513 49. RY ( 1) O 3 0.00215 1.77139 50. RY ( 2) O 3 0.00081 1.22356 51. RY ( 3) O 3 0.00062 1.40577 52. RY ( 4) O 3 0.00009 2.32030 53. RY ( 5) O 3 0.00003 2.00145 54. RY ( 6) O 3 0.00003 2.21449 55. RY ( 7) O 3 0.00001 1.91342 56. RY ( 8) O 3 0.00001 1.77512 57. RY ( 9) O 3 0.00000 2.08696 58. RY (10) O 3 0.00000 2.80525 59. RY ( 1)Cl 4 0.00126 0.83132 60. RY ( 2)Cl 4 0.00049 0.74658 61. RY ( 3)Cl 4 0.00011 1.14233 62. RY ( 4)Cl 4 0.00004 0.80146 63. RY ( 5)Cl 4 0.00003 1.10251 64. RY ( 6)Cl 4 0.00002 1.11338 65. RY ( 7)Cl 4 0.00000 0.72013 66. RY ( 8)Cl 4 0.00000 1.12804 67. RY ( 9)Cl 4 0.00000 4.25345 68. RY (10)Cl 4 0.00000 1.31813 ------------------------------- Total Lewis 49.01472 ( 98.0294%) Valence non-Lewis 0.81831 ( 1.6366%) Rydberg non-Lewis 0.16697 ( 0.3339%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 1 1 2 2 3 2 4 3 END BOND S 1 2 D 1 3 D 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 960714 words of 99974004 available Possible hypervalency at atom 1; restart with full density matrix 5 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 0 candidate reference structure(s) added by SR HBRES Initial loops searched 17 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.23 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Reference 1: rho*=1.08888, f(w)=0.89573 converged after 16 iterations Reference 2: rho*=0.98428, f(w)=0.87301 converged after 40 iterations Reference 3: rho*=0.98428, f(w)=0.87301 converged after 40 iterations Multi-ref( 3): D(W)=0.02511, F(W)=0.01984 converged after 227 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.22337 1.08888 0.11021 0.89573 0.94414 0.94414 2 0.38831 0.98428 0.09524 0.87301 0.92917 0.92917 3 0.38831 0.98428 0.09524 0.87301 0.92917 0.92917 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. S 1 2 1 0 2. O 2 2 0 0 3. O 1 0 3 0 4. Cl 0 0 0 4 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 35.29 2*(2) 35.29 ( S 1- O 2), S 1- O 3, O 2, ( O 3) 3* 20.88 ( S 1- O 2), S 1-Cl 4, O 2, (Cl 4) 4 2.72 ( S 1- O 2), ( S 1- O 2), S 1- O 3, S 1- O 3, O 2, O 2, ( O 3), ( O 3) 5 2.72 S 1- O 2, ( S 1- O 3), ( O 2), O 3 6 1.55 ( S 1- O 3), S 1-Cl 4, O 3, (Cl 4) 7 1.55 ( S 1- O 2), ( S 1- O 2), S 1- O 3, S 1-Cl 4, O 2, O 2, ( O 3), (Cl 4) 8-13 0.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. S t 1.0001 1.3800 1.3800 0.2398 c --- 0.7287 0.7287 0.0657 i --- 0.6512 0.6512 0.1741 2. O t 1.3800 2.6200 0.0000 0.0000 c 0.7287 --- 0.0000 0.0000 i 0.6512 --- 0.0000 0.0000 3. O t 1.3800 0.0000 2.6200 0.0000 c 0.7287 0.0000 --- 0.0000 i 0.6512 0.0000 --- 0.0000 4. Cl t 0.2398 0.0000 0.0000 3.7602 c 0.0657 0.0000 0.0000 --- i 0.1741 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 2.9997 1.5232 1.4766 2. O 1.3800 0.7287 0.6512 3. O 1.3800 0.7287 0.6512 4. Cl 0.2398 0.0657 0.1741 $NRTSTR STR ! Wgt = 35.29% LONE 1 1 2 2 3 3 4 4 END BOND D 1 2 S 1 3 END END STR ! Wgt = 35.29% LONE 1 1 2 3 3 2 4 4 END BOND S 1 2 D 1 3 END END STR ! Wgt = 20.88% LONE 1 1 2 3 3 3 4 3 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1339941 words (10.22 MB) Maximum scratch memory used by G09NBO was 31888 words (0.24 MB) Read Unf file /scratch/webmo-13362/379100/Gau-32143.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O2SCl(-1) leaving group NAtoms= 4 NBasis= 68 NBsUse= 68 ICharg= -1 Multip= 1 NE= 50 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= -1008.88316690 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\Cl1O2S1(1-)\BESSELMAN\21-May-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\O2SCl(-1) leaving group\\-1,1\S\O,1,1.484016368\O,1,1.484016368,2 ,114.9740342\Cl,1,2.633289606,2,103.6897429,3,112.467498,0\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-1008.8831669\RMSD=6.052e-09\Dipole=0.051 4886,1.2779936,0.0328183\Quadrupole=0.3965471,-0.8657763,0.4692292,-4. 7571041,-0.0780259,-3.0321252\PG=CS [SG(Cl1S1),X(O2)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 07:05:37 2019.