Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385410/Gau-7228.inp" -scrdir="/scratch/webmo-1704971/385410/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7229. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------- O2S sulfur dioxide C2v ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 Variables: B1 1.44628 B2 1.44628 A1 118.94687 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 1.446279 3 8 0 1.265594 0.000000 -0.699997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.446279 0.000000 3 O 1.446279 2.491632 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.000000 0.367310 2 8 0 0.000000 1.245816 -0.367310 3 8 0 -0.000000 -1.245816 -0.367310 --------------------------------------------------------------------- Rotational constants (GHZ): 58.5639506 10.1788208 8.6716312 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 0.8588500000D+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 **** There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 140 primitive gaussians, 95 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.2599276456 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 89 RedAO= T EigKep= 1.82D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=22726295. 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) = -548.693461111 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.04116 -19.19349 -19.19348 -8.11051 -6.07331 Alpha occ. eigenvalues -- -6.07263 -6.06755 -1.15927 -1.06696 -0.65221 Alpha occ. eigenvalues -- -0.50860 -0.50535 -0.50375 -0.38746 -0.37244 Alpha occ. eigenvalues -- -0.34754 Alpha virt. eigenvalues -- -0.14341 -0.00258 0.01888 0.02182 0.03991 Alpha virt. eigenvalues -- 0.08242 0.09855 0.16480 0.16897 0.17874 Alpha virt. eigenvalues -- 0.19016 0.19765 0.22583 0.25350 0.27358 Alpha virt. eigenvalues -- 0.30287 0.32976 0.34355 0.37923 0.41348 Alpha virt. eigenvalues -- 0.42276 0.63993 0.76231 0.79536 0.96543 Alpha virt. eigenvalues -- 1.00421 1.02697 1.03622 1.04476 1.10170 Alpha virt. eigenvalues -- 1.39617 1.40407 1.40516 1.41883 1.43172 Alpha virt. eigenvalues -- 1.45454 1.53837 1.58576 1.62951 1.76612 Alpha virt. eigenvalues -- 1.76732 1.81672 1.97537 1.99289 2.04447 Alpha virt. eigenvalues -- 2.05384 2.08268 2.22318 2.59273 2.72598 Alpha virt. eigenvalues -- 4.88511 4.88565 4.91159 4.94274 4.97442 Alpha virt. eigenvalues -- 5.18307 6.64780 6.65485 6.67147 6.68952 Alpha virt. eigenvalues -- 6.75882 6.82356 6.83066 7.01148 7.13741 Alpha virt. eigenvalues -- 7.24214 8.14089 17.12058 17.26569 17.48097 Alpha virt. eigenvalues -- 49.79364 49.80267 189.27885 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -89.04116 -19.19349 -19.19348 -8.11051 -6.07331 1 1 S 1S 0.41091 0.00000 0.00000 -0.11967 0.00000 2 2S 0.65436 0.00000 -0.00002 -0.32035 0.00000 3 3S 0.01539 0.00000 0.00017 0.51873 0.00000 4 4S -0.00474 0.00000 -0.00053 0.59072 0.00000 5 5S 0.00218 0.00000 0.00120 0.05867 0.00000 6 6S -0.00086 0.00000 0.00588 -0.02796 0.00000 7 7S -0.00022 0.00000 -0.00244 -0.00398 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197 9 7PY 0.00000 -0.00054 0.00000 0.00000 0.00000 10 7PZ -0.00009 0.00000 0.00129 -0.00188 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.37829 12 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000 13 8PZ -0.00013 0.00000 0.00001 -0.00335 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.70746 15 9PY 0.00000 -0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00006 0.00000 -0.00002 -0.00725 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.05892 18 10PY 0.00000 0.00006 0.00000 0.00000 0.00000 19 10PZ -0.00004 0.00000 0.00010 -0.00095 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 -0.00796 21 11PY 0.00000 0.00364 0.00000 0.00000 0.00000 22 11PZ -0.00050 0.00000 -0.00277 -0.00453 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00440 24 12PY 0.00000 -0.00497 0.00000 0.00000 0.00000 25 12PZ 0.00029 0.00000 -0.00144 0.00662 0.00000 26 13D 0 -0.00001 0.00000 -0.00008 -0.00043 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00127 28 13D-1 0.00000 -0.00015 0.00000 0.00000 0.00000 29 13D+2 -0.00005 0.00000 -0.00006 -0.00041 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00005 0.00000 0.00016 -0.00060 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00044 33 14D-1 0.00000 -0.00097 0.00000 0.00000 0.00000 34 14D+2 -0.00027 0.00000 -0.00115 -0.00253 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 O 1S 0.00000 0.38982 0.38982 -0.00010 0.00000 37 2S -0.00001 0.33223 0.33222 -0.00016 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 39 2PY -0.00003 -0.00079 -0.00079 -0.00018 0.00000 40 2PZ 0.00002 0.00040 0.00042 0.00008 0.00000 41 3S 0.00015 0.00953 0.00960 0.00137 0.00000 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00011 43 3PY 0.00008 0.00014 0.00011 0.00048 0.00000 44 3PZ -0.00004 -0.00004 -0.00012 -0.00019 0.00000 45 4S -0.00068 -0.00829 -0.00839 -0.00597 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00050 47 4PY 0.00041 0.00177 0.00235 0.00380 0.00000 48 4PZ -0.00026 -0.00126 -0.00085 -0.00266 0.00000 49 5S 0.00048 0.00985 0.00240 0.01052 0.00000 50 5PX 0.00000 0.00000 0.00000 0.00000 -0.00042 51 5PY -0.00026 -0.00265 -0.00015 -0.00500 0.00000 52 5PZ 0.00015 0.00195 -0.00000 0.00278 0.00000 53 6D 0 -0.00000 -0.00004 -0.00006 0.00002 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 55 6D-1 -0.00002 -0.00019 -0.00016 -0.00010 0.00000 56 6D+2 -0.00002 -0.00013 -0.00017 -0.00011 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00002 58 7D 0 0.00002 0.00007 0.00019 0.00001 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00006 60 7D-1 0.00017 0.00055 0.00043 0.00122 0.00000 61 7D+2 0.00016 0.00035 0.00055 0.00115 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00018 63 3 O 1S 0.00000 -0.38982 0.38982 -0.00010 0.00000 64 2S -0.00001 -0.33223 0.33222 -0.00016 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 66 2PY 0.00003 -0.00079 0.00079 0.00018 0.00000 67 2PZ 0.00002 -0.00040 0.00042 0.00008 0.00000 68 3S 0.00015 -0.00953 0.00960 0.00137 0.00000 69 3PX 0.00000 0.00000 0.00000 0.00000 0.00011 70 3PY -0.00008 0.00014 -0.00011 -0.00048 0.00000 71 3PZ -0.00004 0.00004 -0.00012 -0.00019 0.00000 72 4S -0.00068 0.00829 -0.00839 -0.00597 0.00000 73 4PX 0.00000 0.00000 0.00000 0.00000 0.00050 74 4PY -0.00041 0.00177 -0.00235 -0.00380 0.00000 75 4PZ -0.00026 0.00126 -0.00085 -0.00266 0.00000 76 5S 0.00048 -0.00985 0.00240 0.01052 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 -0.00042 78 5PY 0.00026 -0.00265 0.00015 0.00500 0.00000 79 5PZ 0.00015 -0.00195 -0.00000 0.00278 0.00000 80 6D 0 -0.00000 0.00004 -0.00006 0.00002 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 82 6D-1 0.00002 -0.00019 0.00016 0.00010 0.00000 83 6D+2 -0.00002 0.00013 -0.00017 -0.00011 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002 85 7D 0 0.00002 -0.00007 0.00019 0.00001 0.00000 86 7D+1 0.00000 0.00000 0.00000 0.00000 0.00006 87 7D-1 -0.00017 0.00055 -0.00043 -0.00122 0.00000 88 7D+2 0.00016 -0.00035 0.00055 0.00115 0.00000 89 7D-2 0.00000 0.00000 0.00000 0.00000 0.00018 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -6.07263 -6.06755 -1.15927 -1.06696 -0.65221 1 1 S 1S 0.00000 -0.00124 0.02164 0.00000 0.02728 2 2S 0.00000 -0.00336 0.06174 0.00000 0.07802 3 3S 0.00000 0.00576 -0.13347 0.00000 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0.00000 0.00000 0.00000 67 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 68 3S -0.00000 0.00000 -0.04871 -0.09378 0.00000 69 3PX 0.00000 -0.00000 0.00000 0.00000 0.11482 70 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 72 4S 0.00001 0.00000 -0.02389 -0.03979 0.00000 73 4PX 0.00000 -0.00015 0.00000 0.00000 0.03240 74 4PY -0.00035 0.00000 0.00000 0.00000 0.00000 75 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 5S 0.00006 0.00000 0.00113 0.00136 0.00000 77 5PX 0.00000 -0.00012 0.00000 0.00000 0.00112 78 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 79 5PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.00000 -0.00000 -0.00000 0.00000 81 6D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 82 6D-1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 83 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 85 7D 0 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 86 7D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 87 7D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 7D+2 -0.00001 -0.00000 0.00000 0.00000 0.00000 89 7D-2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 67 68 69 70 66 2PY 0.13655 67 2PZ -0.00000 0.15969 68 3S 0.00000 0.00000 0.71933 69 3PX -0.00000 -0.00000 0.00000 0.27655 70 3PY 0.12450 -0.00000 0.00000 0.00000 0.30381 71 3PZ -0.00000 0.14405 0.00000 0.00000 -0.00000 72 4S 0.00000 0.00000 0.49216 0.00000 0.00000 73 4PX -0.00000 -0.00000 0.00000 0.15137 -0.00000 74 4PY 0.02981 -0.00000 0.00000 0.00000 0.14118 75 4PZ -0.00000 0.03984 0.00000 0.00000 -0.00000 76 5S 0.00000 0.00000 -0.00976 0.00000 0.00000 77 5PX -0.00000 -0.00000 0.00000 0.00679 -0.00000 78 5PY 0.00033 -0.00000 0.00000 0.00000 0.00185 79 5PZ -0.00000 0.00122 0.00000 0.00000 -0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 86 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 87 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 88 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 89 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PZ 0.34719 72 4S 0.00000 0.61079 73 4PX -0.00000 0.00000 0.21237 74 4PY -0.00000 0.00000 0.00000 0.17162 75 4PZ 0.18612 0.00000 0.00000 -0.00000 0.25957 76 5S 0.00000 0.00237 0.00000 0.00000 0.00000 77 5PX -0.00000 0.00000 0.01813 -0.00000 -0.00000 78 5PY -0.00000 0.00000 0.00000 0.00563 -0.00000 79 5PZ 0.00739 0.00000 0.00000 -0.00000 0.02052 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 85 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 86 7D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 87 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 88 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 89 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5S 0.04802 77 5PX 0.00000 0.00434 78 5PY 0.00000 0.00000 0.00400 79 5PZ 0.00000 0.00000 0.00000 0.00791 80 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00004 81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 82 6D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 84 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 85 7D 0 0.00000 0.00000 0.00000 0.00000 0.00012 86 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 87 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 88 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 89 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 81 82 83 84 85 81 6D+1 0.00002 82 6D-1 0.00000 0.00016 83 6D+2 0.00000 0.00000 0.00012 84 6D-2 0.00000 0.00000 0.00000 0.00005 85 7D 0 0.00000 0.00000 -0.00000 -0.00000 0.00206 86 7D+1 0.00006 -0.00000 0.00000 0.00000 -0.00000 87 7D-1 0.00000 0.00029 0.00000 0.00000 0.00000 88 7D+2 -0.00000 0.00000 0.00022 0.00000 -0.00000 89 7D-2 0.00000 -0.00000 0.00000 0.00016 -0.00000 86 87 88 89 86 7D+1 0.00087 87 7D-1 0.00000 0.00294 88 7D+2 0.00000 0.00000 0.00228 89 7D-2 0.00000 0.00000 0.00000 0.00248 Gross orbital populations: 1 1 1 S 1S 0.77474 2 2S 1.19178 3 3S 0.93430 4 4S 1.05257 5 5S 1.15011 6 6S 0.69799 7 7S 0.07972 8 7PX -0.00878 9 7PY 0.01465 10 7PZ 0.00603 11 8PX 0.61479 12 8PY 0.61811 13 8PZ 0.62353 14 9PX 1.34138 15 9PY 1.33976 16 9PZ 1.33727 17 10PX 0.27815 18 10PY 0.33582 19 10PZ 0.38460 20 11PX 0.58989 21 11PY 0.34904 22 11PZ 0.63092 23 12PX 0.12940 24 12PY 0.09822 25 12PZ 0.05033 26 13D 0 0.01788 27 13D+1 0.00389 28 13D-1 0.04036 29 13D+2 0.03661 30 13D-2 0.02507 31 14D 0 0.09614 32 14D+1 0.01847 33 14D-1 0.10529 34 14D+2 0.09778 35 14D-2 0.13577 36 2 O 1S 1.08409 37 2S 0.90910 38 2PX 0.28399 39 2PY 0.30980 40 2PZ 0.35420 41 3S 1.04139 42 3PX 0.60011 43 3PY 0.67341 44 3PZ 0.73578 45 4S 0.91847 46 4PX 0.51099 47 4PY 0.41801 48 4PZ 0.54059 49 5S -0.06387 50 5PX 0.02608 51 5PY 0.01396 52 5PZ 0.00690 53 6D 0 0.00030 54 6D+1 0.00013 55 6D-1 0.00092 56 6D+2 0.00070 57 6D-2 0.00040 58 7D 0 0.00677 59 7D+1 0.00388 60 7D-1 0.00992 61 7D+2 0.00776 62 7D-2 0.01039 63 3 O 1S 1.08409 64 2S 0.90910 65 2PX 0.28399 66 2PY 0.30980 67 2PZ 0.35420 68 3S 1.04139 69 3PX 0.60011 70 3PY 0.67341 71 3PZ 0.73578 72 4S 0.91847 73 4PX 0.51099 74 4PY 0.41801 75 4PZ 0.54059 76 5S -0.06387 77 5PX 0.02608 78 5PY 0.01396 79 5PZ 0.00690 80 6D 0 0.00030 81 6D+1 0.00013 82 6D-1 0.00092 83 6D+2 0.00070 84 6D-2 0.00040 85 7D 0 0.00677 86 7D+1 0.00388 87 7D-1 0.00992 88 7D+2 0.00776 89 7D-2 0.01039 Condensed to atoms (all electrons): 1 2 3 1 S 14.832141 0.179731 0.179731 2 O 0.179731 8.213709 0.010758 3 O 0.179731 0.010758 8.213709 Mulliken charges: 1 1 S 0.808397 2 O -0.404198 3 O -0.404198 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.808397 2 O -0.404198 3 O -0.404198 Electronic spatial extent (au): = 157.0611 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7619 Tot= 1.7619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0961 YY= -27.1172 ZZ= -23.0246 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6498 YY= -3.3712 ZZ= 0.7214 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.3294 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0441 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.5886 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0723 YYYY= -132.9372 ZZZZ= -43.2335 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -24.2114 XXZZ= -10.2718 YYZZ= -28.2830 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.072599276456D+02 E-N=-1.516412715830D+03 KE= 5.477177877159D+02 Symmetry A1 KE= 3.938884454480D+02 Symmetry A2 KE= 4.590364227189D+00 Symmetry B1 KE= 3.927819380078D+01 Symmetry B2 KE= 1.099607842400D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.041162 121.056557 2 (B2)--O -19.193486 29.130900 3 (A1)--O -19.193479 29.130944 4 (A1)--O -8.110513 18.440589 5 (B1)--O -6.073308 17.600562 6 (B2)--O -6.072634 17.591486 7 (A1)--O -6.067549 17.611284 8 (A1)--O -1.159267 2.870055 9 (B2)--O -1.066959 3.061719 10 (A1)--O -0.652205 3.167159 11 (B2)--O -0.508595 2.779610 12 (B1)--O -0.505354 2.038535 13 (A1)--O -0.503747 2.196523 14 (A2)--O -0.387464 2.295182 15 (B2)--O -0.372438 2.416677 16 (A1)--O -0.347535 2.471112 17 (B1)--V -0.143411 2.537300 18 (A1)--V -0.002575 0.946559 19 (A1)--V 0.018882 0.637311 20 (B2)--V 0.021821 0.825009 21 (B1)--V 0.039907 0.251249 22 (A1)--V 0.082418 1.344527 23 (B2)--V 0.098550 1.261915 24 (A1)--V 0.164803 0.531114 25 (B2)--V 0.168969 0.509659 26 (A2)--V 0.178743 0.577977 27 (B1)--V 0.190164 0.776824 28 (A1)--V 0.197647 0.990002 29 (A1)--V 0.225829 0.814917 30 (B2)--V 0.253496 0.542292 31 (B1)--V 0.273581 1.035117 32 (A1)--V 0.302867 1.302653 33 (B2)--V 0.329756 0.676341 34 (B2)--V 0.343554 1.826644 35 (B1)--V 0.379235 1.483789 36 (A1)--V 0.413483 1.883218 37 (A2)--V 0.422763 1.914411 38 (A1)--V 0.639928 3.422718 39 (B2)--V 0.762310 2.590034 40 (A1)--V 0.795364 2.065463 41 (A1)--V 0.965428 2.392091 42 (A2)--V 1.004206 2.632037 43 (A1)--V 1.026973 2.565452 44 (B2)--V 1.036220 3.057078 45 (B1)--V 1.044757 2.655192 46 (B2)--V 1.101698 3.168683 47 (B2)--V 1.396174 3.061244 48 (A2)--V 1.404072 2.317750 49 (A1)--V 1.405159 4.201548 50 (B1)--V 1.418830 2.379246 51 (B2)--V 1.431724 3.988286 52 (A1)--V 1.454542 2.682213 53 (B1)--V 1.538369 5.778078 54 (B2)--V 1.585756 2.795929 55 (A1)--V 1.629514 5.320734 56 (B1)--V 1.766124 2.935267 57 (A2)--V 1.767324 2.807351 58 (B2)--V 1.816723 5.155409 59 (B2)--V 1.975373 3.640788 60 (A1)--V 1.992888 4.506811 61 (A1)--V 2.044469 4.289739 62 (B1)--V 2.053842 4.769532 63 (A2)--V 2.082681 4.823364 64 (A1)--V 2.223178 3.926882 65 (A1)--V 2.592731 5.175720 66 (B2)--V 2.725979 5.325206 67 (A2)--V 4.885107 11.759640 68 (A1)--V 4.885651 11.800091 69 (B1)--V 4.911592 11.773970 70 (B2)--V 4.942745 11.782366 71 (A1)--V 4.974424 12.295376 72 (B2)--V 5.183066 12.278236 73 (A2)--V 6.647801 10.135851 74 (B1)--V 6.654854 10.141053 75 (A1)--V 6.671473 10.177102 76 (B2)--V 6.689522 10.176971 77 (B2)--V 6.758816 10.280153 78 (A2)--V 6.823557 10.327798 79 (B1)--V 6.830656 10.337668 80 (A1)--V 7.011481 10.499630 81 (A1)--V 7.137411 11.445238 82 (B2)--V 7.242138 10.759935 83 (A1)--V 8.140892 29.862632 84 (B1)--V 17.120582 55.583161 85 (A1)--V 17.265689 55.663468 86 (B2)--V 17.480972 55.821529 87 (B2)--V 49.793638 123.730721 88 (A1)--V 49.802667 123.734988 89 (A1)--V 189.278845 487.525360 Total kinetic energy from orbitals= 5.477177877159D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: O2S sulfur dioxide C2v Storage needed: 24329 in NPA, 31995 in NBO (********** available) GSVD: LWork= 3879 too small for GESVD, short by 3818 words or 3818 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 -87.86148 2 S 1 S Cor( 2S) 1.99964 -9.08128 3 S 1 S Val( 3S) 1.61294 -0.70808 4 S 1 S Ryd( 4S) 0.05690 0.46674 5 S 1 S Ryd( 5S) 0.00007 6.72670 6 S 1 S Ryd( 6S) 0.00002 10.03736 7 S 1 S Ryd( 7S) 0.00000 180.43362 8 S 1 px Cor( 2p) 1.99980 -6.06840 9 S 1 px Val( 3p) 0.87135 -0.29336 10 S 1 px Ryd( 5p) 0.00093 0.97450 11 S 1 px Ryd( 6p) 0.00005 1.05603 12 S 1 px Ryd( 4p) 0.00001 0.16847 13 S 1 px Ryd( 7p) 0.00000 16.81974 14 S 1 py Cor( 2p) 1.99979 -6.05998 15 S 1 py Val( 3p) 0.62394 -0.13364 16 S 1 py Ryd( 6p) 0.01326 1.27994 17 S 1 py Ryd( 5p) 0.00058 1.16956 18 S 1 py Ryd( 4p) 0.00007 0.40880 19 S 1 py Ryd( 7p) 0.00001 17.04510 20 S 1 pz Cor( 2p) 1.99991 -6.06037 21 S 1 pz Val( 3p) 1.09319 -0.24648 22 S 1 pz Ryd( 6p) 0.00296 1.10823 23 S 1 pz Ryd( 5p) 0.00078 1.04346 24 S 1 pz Ryd( 4p) 0.00010 0.20870 25 S 1 pz Ryd( 7p) 0.00000 16.94312 26 S 1 dxy Ryd( 3d) 0.03275 0.69114 27 S 1 dxy Ryd( 4d) 0.00015 1.98432 28 S 1 dxz Ryd( 3d) 0.00506 0.54752 29 S 1 dxz Ryd( 4d) 0.00000 1.95966 30 S 1 dyz Ryd( 3d) 0.02714 1.04858 31 S 1 dyz Ryd( 4d) 0.00080 2.12857 32 S 1 dx2y2 Ryd( 3d) 0.03407 0.81950 33 S 1 dx2y2 Ryd( 4d) 0.00060 2.09535 34 S 1 dz2 Ryd( 3d) 0.01927 0.69235 35 S 1 dz2 Ryd( 4d) 0.00006 2.18519 36 O 2 S Cor( 1S) 1.99983 -18.98508 37 O 2 S Val( 2S) 1.83824 -1.05211 38 O 2 S Ryd( 3S) 0.00403 0.41706 39 O 2 S Ryd( 4S) 0.00087 1.98612 40 O 2 S Ryd( 5S) 0.00000 49.53156 41 O 2 px Val( 2p) 1.53565 -0.35033 42 O 2 px Ryd( 3p) 0.00054 0.32997 43 O 2 px Ryd( 4p) 0.00007 0.95886 44 O 2 px Ryd( 5p) 0.00000 4.83902 45 O 2 py Val( 2p) 1.59984 -0.39439 46 O 2 py Ryd( 3p) 0.00133 0.58361 47 O 2 py Ryd( 4p) 0.00043 1.11725 48 O 2 py Ryd( 5p) 0.00008 4.93430 49 O 2 pz Val( 2p) 1.78236 -0.37089 50 O 2 pz Ryd( 3p) 0.00070 0.41489 51 O 2 pz Ryd( 4p) 0.00008 1.04912 52 O 2 pz Ryd( 5p) 0.00003 4.86678 53 O 2 dxy Ryd( 3d) 0.00603 1.55870 54 O 2 dxy Ryd( 4d) 0.00001 6.74986 55 O 2 dxz Ryd( 3d) 0.00265 1.47036 56 O 2 dxz Ryd( 4d) 0.00001 6.68834 57 O 2 dyz Ryd( 3d) 0.01367 1.66256 58 O 2 dyz Ryd( 4d) 0.00001 6.83165 59 O 2 dx2y2 Ryd( 3d) 0.00927 1.57821 60 O 2 dx2y2 Ryd( 4d) 0.00001 6.78191 61 O 2 dz2 Ryd( 3d) 0.00615 1.54778 62 O 2 dz2 Ryd( 4d) 0.00002 6.75064 63 O 3 S Cor( 1S) 1.99983 -18.98508 64 O 3 S Val( 2S) 1.83824 -1.05211 65 O 3 S Ryd( 3S) 0.00403 0.41706 66 O 3 S Ryd( 4S) 0.00087 1.98612 67 O 3 S Ryd( 5S) 0.00000 49.53156 68 O 3 px Val( 2p) 1.53565 -0.35033 69 O 3 px Ryd( 3p) 0.00054 0.32997 70 O 3 px Ryd( 4p) 0.00007 0.95886 71 O 3 px Ryd( 5p) 0.00000 4.83902 72 O 3 py Val( 2p) 1.59984 -0.39439 73 O 3 py Ryd( 3p) 0.00133 0.58361 74 O 3 py Ryd( 4p) 0.00043 1.11725 75 O 3 py Ryd( 5p) 0.00008 4.93430 76 O 3 pz Val( 2p) 1.78236 -0.37089 77 O 3 pz Ryd( 3p) 0.00070 0.41489 78 O 3 pz Ryd( 4p) 0.00008 1.04912 79 O 3 pz Ryd( 5p) 0.00003 4.86678 80 O 3 dxy Ryd( 3d) 0.00603 1.55870 81 O 3 dxy Ryd( 4d) 0.00001 6.74986 82 O 3 dxz Ryd( 3d) 0.00265 1.47036 83 O 3 dxz Ryd( 4d) 0.00001 6.68834 84 O 3 dyz Ryd( 3d) 0.01367 1.66256 85 O 3 dyz Ryd( 4d) 0.00001 6.83165 86 O 3 dx2y2 Ryd( 3d) 0.00927 1.57821 87 O 3 dx2y2 Ryd( 4d) 0.00001 6.78191 88 O 3 dz2 Ryd( 3d) 0.00615 1.54778 89 O 3 dz2 Ryd( 4d) 0.00002 6.75064 WARNING: Population inversion found on atom S 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.60382 9.99914 4.20142 0.19562 14.39618 O 2 -0.80191 1.99983 6.75608 0.04600 8.80191 O 3 -0.80191 1.99983 6.75608 0.04600 8.80191 ======================================================================= * Total * -0.00000 13.99880 17.71358 0.28762 32.00000 Natural Population -------------------------------------------------------- Core 13.99880 ( 99.9914% of 14) Valence 17.71358 ( 98.4088% of 18) Natural Minimal Basis 31.71238 ( 99.1012% of 32) Natural Rydberg Basis 0.28762 ( 0.8988% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.61)3p( 2.59)4S( 0.06)3d( 0.12)6p( 0.02) O 2 [core]2S( 1.84)2p( 4.92)3d( 0.04) O 3 [core]2S( 1.84)2p( 4.92)3d( 0.04) 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 31.07186 0.92814 7 5 0 4 3 5 0.31 2(2) 1.90 29.06101 2.93899 7 6 0 3 5 6 0.53 3(3) 1.90 31.07186 0.92814 7 5 0 4 3 5 0.31 4(1) 1.80 31.20615 0.79385 7 3 0 6 1 3 0.53 5(2) 1.80 31.20615 0.79385 7 3 0 6 1 3 0.53 6(1) 1.70 31.20615 0.79385 7 3 0 6 1 3 0.53 7(2) 1.70 31.20615 0.79385 7 3 0 6 1 3 0.53 8(1) 1.60 31.20615 0.79385 7 3 0 6 1 3 0.53 9(2) 1.60 31.20615 0.79385 7 3 0 6 1 3 0.53 10(1) 1.50 30.75110 1.24890 7 2 0 7 0 3 0.53 11(2) 1.50 30.75110 1.24890 7 2 0 7 0 3 0.53 12(1) 1.80 31.20615 0.79385 7 3 0 6 1 3 0.53 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99880 ( 99.991% of 14) Valence Lewis 17.20735 ( 95.596% of 18) ================== ============================ Total Lewis 31.20615 ( 97.519% of 32) ----------------------------------------------------- Valence non-Lewis 0.61690 ( 1.928% of 32) Rydberg non-Lewis 0.17696 ( 0.553% of 32) ================== ============================ Total non-Lewis 0.79385 ( 2.481% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99947) BD ( 1) S 1 - O 2 ( 28.54%) 0.5342* S 1 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 -0.0322 0.0071 0.0029 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1444 -0.0098 -0.0752 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 71.46%) 0.8454* O 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 0.0056 0.0060 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0622 -0.0021 0.0384 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99597) BD ( 2) S 1 - O 2 ( 30.77%) 0.5547* S 1 s( 17.52%)p 4.60( 80.57%)d 0.11( 1.91%) 0.0000 -0.0001 0.3827 -0.1694 -0.0025 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6932 0.0824 -0.0070 0.0015 -0.0012 -0.0000 -0.5637 -0.0211 0.0075 0.0038 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1092 -0.0259 -0.0772 -0.0195 -0.0131 0.0028 ( 69.23%) 0.8320* O 2 s( 26.29%)p 2.76( 72.50%)d 0.05( 1.21%) 0.0000 0.5115 -0.0333 -0.0140 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7568 0.0172 0.0082 0.0026 0.3896 -0.0047 -0.0040 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0825 0.0001 -0.0710 -0.0007 -0.0157 -0.0009 3. (1.99597) BD ( 1) S 1 - O 3 ( 30.77%) 0.5547* S 1 s( 17.52%)p 4.60( 80.57%)d 0.11( 1.91%) -0.0000 0.0001 -0.3827 0.1694 0.0025 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6932 0.0824 -0.0070 0.0015 -0.0012 0.0000 0.5637 0.0211 -0.0075 -0.0038 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.1092 -0.0259 0.0772 0.0195 0.0131 -0.0028 ( 69.23%) 0.8320* O 3 s( 26.29%)p 2.76( 72.50%)d 0.05( 1.21%) -0.0000 -0.5115 0.0333 0.0140 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7568 0.0172 0.0082 0.0026 -0.3896 0.0047 0.0040 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0825 0.0001 0.0710 0.0007 0.0157 0.0009 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. (1.99964) 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 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. (1.99980) 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. (1.99979) 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 -0.0001 -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 8. (1.99991) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 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 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. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -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 10. (1.99983) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 11. (1.99570) LP ( 1) S 1 s( 69.79%)p 0.43( 29.74%)d 0.01( 0.47%) -0.0000 -0.0001 0.8342 0.0459 0.0010 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 0.5444 -0.0304 0.0070 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0673 -0.0042 0.0112 -0.0021 12. (1.99448) LP ( 1) O 2 s( 72.65%)p 0.38( 27.29%)d 0.00( 0.06%) -0.0001 0.8522 0.0154 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.3965 -0.0078 0.0003 0.0052 -0.3399 0.0038 -0.0009 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0209 -0.0000 0.0134 0.0006 -0.0036 -0.0001 13. (1.84343) LP ( 2) O 2 s( 1.08%)p91.24( 98.41%)d 0.47( 0.51%) -0.0003 0.1038 -0.0000 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5084 0.0036 -0.0031 0.0011 0.8518 0.0075 0.0046 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0341 -0.0006 0.0292 -0.0001 0.0557 -0.0007 14. (1.99448) LP ( 1) O 3 s( 72.65%)p 0.38( 27.29%)d 0.00( 0.06%) -0.0001 0.8522 0.0154 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3965 0.0078 -0.0003 -0.0052 -0.3399 0.0038 -0.0009 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0209 0.0000 0.0134 0.0006 -0.0036 -0.0001 15. (1.84343) LP ( 2) O 3 s( 1.08%)p91.24( 98.41%)d 0.47( 0.51%) -0.0003 0.1038 -0.0000 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.5084 -0.0036 0.0031 -0.0011 0.8518 0.0075 0.0046 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0341 0.0006 0.0292 -0.0001 0.0557 -0.0007 16. (1.54442) LP ( 3) O 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 0.0100 0.0047 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0625 0.0014 0.0406 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.07271) RY*( 1) S 1 s( 34.93%)p 0.15( 5.38%)d 1.71( 59.69%) -0.0000 0.0000 0.0617 0.5876 -0.0089 0.0107 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.2252 0.0135 0.0463 -0.0263 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5688 0.0083 0.5222 -0.0250 18. (0.05058) RY*( 2) S 1 s( 0.00%)p 1.00( 2.08%)d47.02( 97.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1442 0.0047 -0.0010 -0.0004 -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 0.9872 -0.0667 0.0109 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.03643) RY*( 3) S 1 s( 0.00%)p 1.00( 28.41%)d 2.52( 71.59%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1930 -0.4956 0.0100 0.0318 -0.0080 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8459 0.0220 0.0000 -0.0000 -0.0000 -0.0000 20. (0.00328) RY*( 4) S 1 s( 43.11%)p 0.57( 24.38%)d 0.75( 32.51%) 0.0000 0.0000 0.0692 0.6409 -0.1181 -0.0406 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0764 0.3347 0.3510 0.0531 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.5184 0.0055 -0.2367 -0.0170 21. (0.00322) RY*( 5) S 1 s( 0.00%)p 1.00( 78.32%)d 0.28( 21.68%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.7836 0.4084 0.0446 0.0058 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4591 -0.0777 -0.0000 -0.0000 -0.0000 0.0000 22. (0.00007) RY*( 6) S 1 s( 6.15%)p11.10( 68.27%)d 4.16( 25.58%) 23. (0.00001) RY*( 7) S 1 s( 0.00%)p 1.00( 96.27%)d 0.04( 3.73%) 24. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 9) S 1 s( 85.02%)p 0.06( 5.29%)d 0.11( 9.70%) 26. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 95.03%)d 0.05( 4.97%) 27. (0.00000) RY*(11) S 1 s( 95.87%)p 0.03( 2.68%)d 0.02( 1.45%) 28. (0.00000) RY*(12) S 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 29. (0.00000) RY*(13) S 1 s( 9.00%)p 6.75( 60.77%)d 3.36( 30.23%) 30. (0.00000) RY*(14) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 31. (0.00000) RY*(15) S 1 s( 0.09%)p99.99( 99.72%)d 2.30( 0.20%) 32. (0.00000) RY*(16) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 33. (0.00000) RY*(17) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(18) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(19) S 1 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 36. (0.00000) RY*(20) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(21) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*(22) S 1 s( 0.00%)p 1.00( 4.51%)d21.17( 95.49%) 39. (0.00000) RY*(23) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00001) RY*(24) S 1 s( 8.46%)p 1.29( 10.96%)d 9.52( 80.58%) 41. (0.00001) RY*(25) S 1 s( 12.48%)p 2.33( 29.12%)d 4.68( 58.40%) 42. (0.00000) RY*(26) S 1 s( 0.06%)p 0.95( 0.06%)d99.99( 99.88%) 43. (0.00338) RY*( 1) O 2 s( 62.75%)p 0.46( 28.71%)d 0.14( 8.54%) -0.0000 0.0092 0.6940 -0.3818 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.4356 0.1389 -0.0531 0.0396 -0.2691 0.0067 0.0234 0.0000 0.0000 0.0000 0.0000 0.2353 -0.0447 -0.0049 0.0455 -0.1441 0.0720 44. (0.00090) RY*( 2) O 2 s( 11.86%)p 3.56( 42.24%)d 3.87( 45.90%) 0.0000 0.0252 0.2793 0.1998 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.0710 0.1670 -0.2836 -0.0161 0.0470 0.5530 0.0284 -0.0051 0.0000 0.0000 0.0000 0.0000 0.5881 -0.0378 0.3211 -0.0769 -0.0402 -0.0321 45. (0.00058) RY*( 3) O 2 s( 0.00%)p 1.00( 78.66%)d 0.27( 21.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.8504 -0.2509 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0368 0.1354 0.4191 -0.1343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.00029) RY*( 4) O 2 s( 5.30%)p 9.64( 51.10%)d 8.22( 43.60%) 0.0000 0.0144 -0.1594 0.1656 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0517 -0.1973 0.6799 -0.0430 0.0023 0.0043 -0.0331 0.0649 0.0000 0.0000 0.0000 0.0000 0.0568 0.0074 0.6376 -0.0115 0.1571 0.0369 47. (0.00010) RY*( 5) O 2 s( 11.21%)p 6.60( 73.96%)d 1.32( 14.83%) 0.0000 0.0043 -0.2201 0.2519 0.0130 -0.0000 -0.0000 -0.0000 -0.0000 -0.0210 -0.7905 -0.3020 0.0984 0.0004 0.0905 -0.0297 -0.0655 -0.0000 -0.0000 -0.0000 -0.0000 0.1147 0.0885 -0.1197 0.0826 0.3217 -0.0524 48. (0.00005) RY*( 6) O 2 s( 41.29%)p 0.83( 34.20%)d 0.59( 24.50%) 49. (0.00000) RY*( 7) O 2 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 50. (0.00001) RY*( 8) O 2 s( 4.87%)p11.73( 57.11%)d 7.81( 38.02%) 51. (0.00000) RY*( 9) O 2 s( 3.98%)p24.04( 95.66%)d 0.09( 0.36%) 52. (0.00000) RY*(10) O 2 s( 36.41%)p 1.74( 63.30%)d 0.01( 0.30%) 53. (0.00000) RY*(11) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 54. (0.00000) RY*(12) O 2 s( 0.35%)p99.99( 99.20%)d 1.26( 0.44%) 55. (0.00000) RY*(13) O 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 56. (0.00000) RY*(14) O 2 s( 0.00%)p 1.00( 2.28%)d42.87( 97.72%) 57. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 17.66%)d 4.66( 82.34%) 58. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.45%)d67.98( 98.55%) 59. (0.00000) RY*(17) O 2 s( 9.69%)p 4.36( 42.30%)d 4.95( 48.01%) 60. (0.00000) RY*(18) O 2 s( 0.47%)p 0.87( 0.41%)d99.99( 99.12%) 61. (0.00000) RY*(19) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 62. (0.00000) RY*(20) O 2 s( 0.18%)p 7.12( 1.26%)d99.99( 98.57%) 63. (0.00000) RY*(21) O 2 s( 11.22%)p 1.05( 11.73%)d 6.87( 77.04%) 64. (0.00000) RY*(22) O 2 s( 0.42%)p 1.40( 0.59%)d99.99( 98.98%) 65. (0.00338) RY*( 1) O 3 s( 62.75%)p 0.46( 28.71%)d 0.14( 8.54%) -0.0000 0.0092 0.6940 -0.3818 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0262 0.4356 -0.1389 0.0531 0.0396 -0.2691 0.0067 0.0234 0.0000 0.0000 0.0000 0.0000 -0.2353 0.0447 -0.0049 0.0455 -0.1441 0.0720 66. (0.00090) RY*( 2) O 3 s( 11.86%)p 3.56( 42.24%)d 3.87( 45.90%) -0.0000 0.0252 0.2793 0.1998 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0710 -0.1670 0.2836 0.0161 0.0470 0.5530 0.0284 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.5881 0.0378 0.3211 -0.0769 -0.0402 -0.0321 67. (0.00053) RY*( 3) O 3 s( 0.00%)p 1.00( 78.69%)d 0.27( 21.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0265 0.8504 -0.2511 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 -0.1354 0.4188 -0.1343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00029) RY*( 4) O 3 s( 5.30%)p 9.64( 51.10%)d 8.22( 43.60%) -0.0000 0.0144 -0.1594 0.1656 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0517 0.1973 -0.6799 0.0430 0.0023 0.0043 -0.0331 0.0649 -0.0000 -0.0000 -0.0000 -0.0000 -0.0568 -0.0074 0.6376 -0.0115 0.1571 0.0369 69. (0.00010) RY*( 5) O 3 s( 11.21%)p 6.60( 73.96%)d 1.32( 14.83%) -0.0000 0.0043 -0.2201 0.2519 0.0130 0.0000 0.0000 0.0000 0.0000 0.0210 0.7905 0.3020 -0.0984 0.0004 0.0905 -0.0297 -0.0655 0.0000 0.0000 0.0000 0.0000 -0.1147 -0.0885 -0.1197 0.0826 0.3217 -0.0524 70. (0.00005) RY*( 6) O 3 s( 41.29%)p 0.83( 34.20%)d 0.59( 24.50%) 71. (0.00000) RY*( 7) O 3 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 72. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 73. (0.00000) RY*( 9) O 3 s( 1.71%)p55.93( 95.79%)d 1.46( 2.49%) 74. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 75. (0.00000) RY*(11) O 3 s( 39.33%)p 1.51( 59.29%)d 0.03( 1.37%) 76. (0.00000) RY*(12) O 3 s( 0.30%)p99.99( 99.34%)d 1.21( 0.36%) 77. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 78. (0.00000) RY*(14) O 3 s( 0.00%)p 1.00( 2.47%)d39.46( 97.53%) 79. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 18.81%)d 4.32( 81.19%) 80. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 1.52%)d64.75( 98.48%) 81. (0.00000) RY*(17) O 3 s( 13.54%)p 3.35( 45.43%)d 3.03( 41.03%) 82. (0.00000) RY*(18) O 3 s( 0.53%)p 1.35( 0.72%)d99.99( 98.75%) 83. (0.00001) RY*(19) O 3 s( 5.22%)p10.79( 56.30%)d 7.38( 38.49%) 84. (0.00000) RY*(20) O 3 s( 0.13%)p 9.99( 1.33%)d99.99( 98.54%) 85. (0.00000) RY*(21) O 3 s( 6.37%)p 2.01( 12.79%)d12.68( 80.83%) 86. (0.00000) RY*(22) O 3 s( 0.45%)p 1.29( 0.58%)d99.99( 98.97%) 87. (0.40461) BD*( 1) S 1 - O 2 ( 71.46%) 0.8454* S 1 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 -0.0322 0.0071 0.0029 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1444 -0.0098 -0.0752 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 28.54%) -0.5342* O 2 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 0.0056 0.0060 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0622 -0.0021 0.0384 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (0.10614) BD*( 2) S 1 - O 2 ( 69.23%) 0.8320* S 1 s( 17.52%)p 4.60( 80.57%)d 0.11( 1.91%) 0.0000 -0.0001 0.3827 -0.1694 -0.0025 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6932 0.0824 -0.0070 0.0015 -0.0012 -0.0000 -0.5637 -0.0211 0.0075 0.0038 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1092 -0.0259 -0.0772 -0.0195 -0.0131 0.0028 ( 30.77%) -0.5547* O 2 s( 26.29%)p 2.76( 72.50%)d 0.05( 1.21%) 0.0000 0.5115 -0.0333 -0.0140 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7568 0.0172 0.0082 0.0026 0.3896 -0.0047 -0.0040 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0825 0.0001 -0.0710 -0.0007 -0.0157 -0.0009 89. (0.10614) BD*( 1) S 1 - O 3 ( 69.23%) 0.8320* S 1 s( 17.52%)p 4.60( 80.57%)d 0.11( 1.91%) -0.0000 0.0001 -0.3827 0.1694 0.0025 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6932 0.0824 -0.0070 0.0015 -0.0012 0.0000 0.5637 0.0211 -0.0075 -0.0038 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.1092 -0.0259 0.0772 0.0195 0.0131 -0.0028 ( 30.77%) -0.5547* O 3 s( 26.29%)p 2.76( 72.50%)d 0.05( 1.21%) -0.0000 -0.5115 0.0333 0.0140 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7568 0.0172 0.0082 0.0026 -0.3896 0.0047 0.0040 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0825 0.0001 0.0710 0.0007 0.0157 0.0009 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 2 120.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) S 1 - O 2 120.5 90.0 126.7 90.0 6.2 62.5 270.0 3.0 3. BD ( 1) S 1 - O 3 120.5 270.0 126.7 270.0 6.2 62.5 90.0 3.0 11. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 1) O 2 -- -- 130.8 90.0 -- -- -- -- 13. LP ( 2) O 2 -- -- 30.6 90.0 -- -- -- -- 14. LP ( 1) O 3 -- -- 130.8 270.0 -- -- -- -- 15. LP ( 2) O 3 -- -- 30.6 270.0 -- -- -- -- 16. LP ( 3) O 3 -- -- 90.0 0.0 -- -- -- -- 87. BD*( 1) S 1 - O 2 120.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 88. BD*( 2) S 1 - O 2 120.5 90.0 126.7 90.0 6.2 62.5 270.0 3.0 89. BD*( 1) S 1 - O 3 120.5 270.0 126.7 270.0 6.2 62.5 90.0 3.0 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 1. BD ( 1) S 1 - O 2 / 87. BD*( 1) S 1 - O 2 2.39 0.30 0.027 2. BD ( 2) S 1 - O 2 / 19. RY*( 3) S 1 0.71 1.82 0.032 2. BD ( 2) S 1 - O 2 / 66. RY*( 2) O 3 0.91 1.99 0.038 2. BD ( 2) S 1 - O 2 / 89. BD*( 1) S 1 - O 3 1.20 1.29 0.036 3. BD ( 1) S 1 - O 3 / 19. RY*( 3) S 1 0.71 1.82 0.032 3. BD ( 1) S 1 - O 3 / 44. RY*( 2) O 2 0.91 1.99 0.038 3. BD ( 1) S 1 - O 3 / 88. BD*( 2) S 1 - O 2 1.20 1.29 0.036 6. CR ( 3) S 1 / 87. BD*( 1) S 1 - O 2 1.45 5.91 0.092 9. CR ( 1) O 2 / 19. RY*( 3) S 1 1.31 19.80 0.145 9. CR ( 1) O 2 / 21. RY*( 5) S 1 0.51 20.79 0.092 10. CR ( 1) O 3 / 19. RY*( 3) S 1 1.31 19.80 0.145 10. CR ( 1) O 3 / 21. RY*( 5) S 1 0.51 20.79 0.092 11. LP ( 1) S 1 / 17. RY*( 1) S 1 0.73 1.28 0.028 11. LP ( 1) S 1 / 43. RY*( 1) O 2 1.97 1.73 0.052 11. LP ( 1) S 1 / 65. RY*( 1) O 3 1.97 1.73 0.052 12. LP ( 1) O 2 / 17. RY*( 1) S 1 0.93 1.45 0.033 12. LP ( 1) O 2 / 19. RY*( 3) S 1 0.72 1.68 0.031 12. LP ( 1) O 2 / 20. RY*( 4) S 1 1.61 2.10 0.052 12. LP ( 1) O 2 / 21. RY*( 5) S 1 3.03 2.66 0.080 13. LP ( 2) O 2 / 17. RY*( 1) S 1 11.65 0.96 0.097 13. LP ( 2) O 2 / 19. RY*( 3) S 1 1.76 1.19 0.042 13. LP ( 2) O 2 / 20. RY*( 4) S 1 0.70 1.61 0.031 13. LP ( 2) O 2 / 41. RY*( 25) S 1 0.68 1.30 0.028 13. LP ( 2) O 2 / 63. RY*( 21) O 2 0.70 1.86 0.034 13. LP ( 2) O 2 / 89. BD*( 1) S 1 - O 3 23.13 0.65 0.111 14. LP ( 1) O 3 / 17. RY*( 1) S 1 0.93 1.45 0.033 14. LP ( 1) O 3 / 19. RY*( 3) S 1 0.72 1.68 0.031 14. LP ( 1) O 3 / 20. RY*( 4) S 1 1.61 2.10 0.052 14. LP ( 1) O 3 / 21. RY*( 5) S 1 3.03 2.66 0.080 15. LP ( 2) O 3 / 17. RY*( 1) S 1 11.65 0.96 0.097 15. LP ( 2) O 3 / 19. RY*( 3) S 1 1.76 1.19 0.042 15. LP ( 2) O 3 / 20. RY*( 4) S 1 0.70 1.61 0.031 15. LP ( 2) O 3 / 41. RY*( 25) S 1 0.68 1.30 0.028 15. LP ( 2) O 3 / 88. BD*( 2) S 1 - O 2 23.13 0.65 0.111 16. LP ( 3) O 3 / 18. RY*( 2) S 1 12.51 0.98 0.111 16. LP ( 3) O 3 / 35. RY*( 19) S 1 2.24 0.90 0.046 16. LP ( 3) O 3 / 77. RY*( 13) O 3 0.81 1.90 0.040 16. LP ( 3) O 3 / 87. BD*( 1) S 1 - O 2 80.14 0.19 0.112 87. BD*( 1) S 1 - O 2 / 18. RY*( 2) S 1 8.28 0.79 0.151 87. BD*( 1) S 1 - O 2 / 33. RY*( 17) S 1 0.55 1.14 0.050 87. BD*( 1) S 1 - O 2 / 35. RY*( 19) S 1 2.46 0.70 0.083 87. BD*( 1) S 1 - O 2 / 55. RY*( 13) O 2 0.77 1.71 0.072 88. BD*( 2) S 1 - O 2 / 17. RY*( 1) S 1 9.91 0.31 0.166 88. BD*( 2) S 1 - O 2 / 19. RY*( 3) S 1 15.12 0.54 0.301 88. BD*( 2) S 1 - O 2 / 22. RY*( 6) S 1 2.76 0.74 0.175 88. BD*( 2) S 1 - O 2 / 23. RY*( 7) S 1 1.71 0.11 0.053 88. BD*( 2) S 1 - O 2 / 44. RY*( 2) O 2 0.98 0.70 0.101 88. BD*( 2) S 1 - O 2 / 47. RY*( 5) O 2 1.29 0.34 0.081 89. BD*( 1) S 1 - O 3 / 17. RY*( 1) S 1 9.91 0.31 0.166 89. BD*( 1) S 1 - O 3 / 19. RY*( 3) S 1 15.12 0.54 0.301 89. BD*( 1) S 1 - O 3 / 22. RY*( 6) S 1 2.76 0.74 0.175 89. BD*( 1) S 1 - O 3 / 23. RY*( 7) S 1 1.71 0.11 0.053 89. BD*( 1) S 1 - O 3 / 66. RY*( 2) O 3 0.98 0.70 0.101 89. BD*( 1) S 1 - O 3 / 69. RY*( 5) O 3 1.29 0.34 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2S) 1. BD ( 1) S 1 - O 2 1.99947 -0.46488 87(g) 2. BD ( 2) S 1 - O 2 1.99597 -1.00606 89(g),66(v),19(g) 3. BD ( 1) S 1 - O 3 1.99597 -1.00606 88(g),44(v),19(g) 4. CR ( 1) S 1 2.00000 -87.86148 5. CR ( 2) S 1 1.99964 -9.08150 6. CR ( 3) S 1 1.99980 -6.06839 87(g) 7. CR ( 4) S 1 1.99979 -6.05997 8. CR ( 5) S 1 1.99991 -6.06035 9. CR ( 1) O 2 1.99983 -18.98561 19(v),21(v) 10. CR ( 1) O 3 1.99983 -18.98561 19(v),21(v) 11. LP ( 1) S 1 1.99570 -0.68135 43(v),65(v),17(g) 12. LP ( 1) O 2 1.99448 -0.85658 21(v),20(v),17(v),19(v) 13. LP ( 2) O 2 1.84343 -0.36748 89(v),17(v),19(v),63(g) 20(v),41(v) 14. LP ( 1) O 3 1.99448 -0.85658 21(v),20(v),17(v),19(v) 15. LP ( 2) O 3 1.84343 -0.36748 88(v),17(v),19(v),20(v) 41(v) 16. LP ( 3) O 3 1.54442 -0.35382 87(v),18(v),35(v),77(g) 17. RY*( 1) S 1 0.07271 0.59568 18. RY*( 2) S 1 0.05058 0.62893 19. RY*( 3) S 1 0.03643 0.81845 20. RY*( 4) S 1 0.00328 1.24236 21. RY*( 5) S 1 0.00322 1.80077 22. RY*( 6) S 1 0.00007 1.01929 23. RY*( 7) S 1 0.00001 0.39111 24. RY*( 8) S 1 0.00000 16.81984 25. RY*( 9) S 1 0.00000 5.68959 26. RY*( 10) S 1 0.00000 0.89170 27. RY*( 11) S 1 0.00000 10.85298 28. RY*( 12) S 1 0.00000 17.01425 29. RY*( 13) S 1 0.00000 0.85687 30. RY*( 14) S 1 0.00000 180.42915 31. RY*( 15) S 1 0.00000 0.20054 32. RY*( 16) S 1 0.00000 16.93414 33. RY*( 17) S 1 0.00000 0.97868 34. RY*( 18) S 1 0.00000 2.02682 35. RY*( 19) S 1 0.00000 0.54211 36. RY*( 20) S 1 0.00000 1.95965 37. RY*( 21) S 1 0.00000 1.05596 38. RY*( 22) S 1 0.00000 2.05175 39. RY*( 23) S 1 0.00000 0.16842 40. RY*( 24) S 1 0.00001 1.77521 41. RY*( 25) S 1 0.00001 0.92995 42. RY*( 26) S 1 0.00000 2.18450 43. RY*( 1) O 2 0.00338 1.04960 44. RY*( 2) O 2 0.00090 0.98662 45. RY*( 3) O 2 0.00058 1.02409 46. RY*( 4) O 2 0.00029 1.19703 47. RY*( 5) O 2 0.00010 0.62349 48. RY*( 6) O 2 0.00005 1.23695 49. RY*( 7) O 2 0.00000 49.53347 50. RY*( 8) O 2 0.00001 1.31789 51. RY*( 9) O 2 0.00000 4.71980 52. RY*( 10) O 2 0.00000 1.35715 53. RY*( 11) O 2 0.00000 0.75243 54. RY*( 12) O 2 0.00000 4.88253 55. RY*( 13) O 2 0.00000 1.54783 56. RY*( 14) O 2 0.00000 6.59576 57. RY*( 15) O 2 0.00000 1.26811 58. RY*( 16) O 2 0.00000 6.57219 59. RY*( 17) O 2 0.00000 1.53407 60. RY*( 18) O 2 0.00000 6.72995 61. RY*( 19) O 2 0.00000 4.83836 62. RY*( 20) O 2 0.00000 6.73086 63. RY*( 21) O 2 0.00000 1.48834 64. RY*( 22) O 2 0.00000 6.67351 65. RY*( 1) O 3 0.00338 1.04960 66. RY*( 2) O 3 0.00090 0.98662 67. RY*( 3) O 3 0.00053 1.02375 68. RY*( 4) O 3 0.00029 1.19703 69. RY*( 5) O 3 0.00010 0.62349 70. RY*( 6) O 3 0.00005 1.23695 71. RY*( 7) O 3 0.00000 49.53338 72. RY*( 8) O 3 0.00000 0.81986 73. RY*( 9) O 3 0.00000 4.83230 74. RY*( 10) O 3 0.00000 4.83836 75. RY*( 11) O 3 0.00000 1.54420 76. RY*( 12) O 3 0.00000 4.87496 77. RY*( 13) O 3 0.00000 1.54789 78. RY*( 14) O 3 0.00000 6.58131 79. RY*( 15) O 3 0.00000 1.22428 80. RY*( 16) O 3 0.00000 6.56315 81. RY*( 17) O 3 0.00000 1.37643 82. RY*( 18) O 3 0.00000 6.74002 83. RY*( 19) O 3 0.00001 1.35127 84. RY*( 20) O 3 0.00000 6.71765 85. RY*( 21) O 3 0.00000 1.32488 86. RY*( 22) O 3 0.00000 6.67247 87. BD*( 1) S 1 - O 2 0.40461 -0.16147 18(g),35(g),55(g),33(g) 88. BD*( 2) S 1 - O 2 0.10614 0.28340 89(g),19(g),17(g),22(g) 23(g),47(g),44(g) 89. BD*( 1) S 1 - O 3 0.10614 0.28340 88(g),19(g),17(g),22(g) 23(g),69(g),66(g) ------------------------------- Total Lewis 31.20615 ( 97.5192%) Valence non-Lewis 0.61690 ( 1.9278%) Rydberg non-Lewis 0.17696 ( 0.5530%) ------------------------------- Total unit 1 32.00000 (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)\O2S1\ESSELMAN\04-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\O2S sulfur d ioxide C2v\\0,1\S\O,1,1.446279382\O,1,1.446279382,2,118.946867\\Versio n=ES64L-G16RevC.01\State=1-A1\HF=-548.6934611\RMSD=1.692e-09\Dipole=-0 .5970918,0.,-0.352087\Quadrupole=-0.2486955,1.9700864,-1.7213909,0.,1. 3313166,0.\PG=C02V [C2(S1),SGV(O2)]\\@ The archive entry for this job was punched. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 1 minutes 13.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:35:10 2026.