Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286474/Gau-14956.inp" -scrdir="/scratch/webmo-13362/286474/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14957. 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 24-Aug-2018 ****************************************** ------------------------------------------------------------------ #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; --- SO2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 Variables: B1 1.46351 B2 1.46351 A1 119.1064 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 1.463513 3 8 0 1.278698 0.000000 -0.711901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463513 0.000000 3 O 1.463513 2.523390 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 0.370809 2 8 0 0.000000 1.261695 -0.370809 3 8 0 0.000000 -1.261695 -0.370809 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4639311 9.9242229 8.4626871 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 **** There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9858508214 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= 49 RedAO= T EigKep= 1.40D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1649947. 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) = -548.587463965 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.08312 -19.21143 -19.21143 -8.12305 -6.08684 Alpha occ. eigenvalues -- -6.08670 -6.08151 -1.13828 -1.04706 -0.64395 Alpha occ. eigenvalues -- -0.49079 -0.48963 -0.48740 -0.36624 -0.35417 Alpha occ. eigenvalues -- -0.33016 Alpha virt. eigenvalues -- -0.13289 0.04746 0.06806 0.23847 0.28659 Alpha virt. eigenvalues -- 0.32728 0.39497 0.65021 0.65450 0.65458 Alpha virt. eigenvalues -- 0.76730 0.78948 0.92172 0.94274 0.99019 Alpha virt. eigenvalues -- 0.99170 1.02737 1.13870 1.24193 1.29477 Alpha virt. eigenvalues -- 1.74004 1.74807 1.75589 1.77053 1.85665 Alpha virt. eigenvalues -- 1.96852 2.02322 2.18658 2.63527 2.76118 Alpha virt. eigenvalues -- 3.55819 3.58268 3.89239 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -89.08312 -19.21143 -19.21143 -8.12305 -6.08684 1 1 S 1S 0.99612 0.00000 0.00002 -0.27987 0.00000 2 2S 0.01485 0.00000 -0.00011 1.02267 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.99037 5 2PZ -0.00009 0.00000 -0.00001 -0.01015 0.00000 6 3S -0.02413 0.00000 0.00080 0.07421 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00040 0.00000 0.00000 0.03450 9 3PZ 0.00006 0.00000 -0.00013 -0.00286 0.00000 10 4S 0.00249 0.00000 -0.00246 -0.01050 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00153 0.00000 0.00000 -0.00506 13 4PZ 0.00009 0.00000 0.00112 -0.00061 0.00000 14 5XX 0.00856 0.00000 -0.00015 -0.01681 0.00000 15 5YY 0.00857 0.00000 -0.00009 -0.01439 0.00000 16 5ZZ 0.00854 0.00000 -0.00022 -0.01617 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00016 0.00000 0.00000 -0.00373 20 2 O 1S 0.00003 0.70205 0.70204 -0.00013 -0.00034 21 2S 0.00006 0.01843 0.01841 0.00038 0.00071 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00010 -0.00058 -0.00058 -0.00023 -0.00023 24 2PZ -0.00005 0.00026 0.00034 0.00012 0.00015 25 3S 0.00006 0.00741 0.00769 -0.00291 -0.00500 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00021 -0.00001 -0.00031 0.00294 0.00425 28 3PZ 0.00009 0.00020 -0.00003 -0.00153 -0.00296 29 4XX 0.00010 -0.00556 -0.00552 0.00020 0.00028 30 4YY -0.00008 -0.00553 -0.00554 -0.00004 0.00002 31 4ZZ 0.00003 -0.00552 -0.00555 0.00013 -0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00013 0.00003 -0.00001 0.00015 0.00045 35 3 O 1S 0.00003 -0.70205 0.70204 -0.00013 0.00034 36 2S 0.00006 -0.01843 0.01841 0.00038 -0.00071 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00010 -0.00058 0.00058 0.00023 -0.00023 39 2PZ -0.00005 -0.00026 0.00034 0.00012 -0.00015 40 3S 0.00006 -0.00741 0.00769 -0.00291 0.00500 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00021 -0.00001 0.00031 -0.00294 0.00425 43 3PZ 0.00009 -0.00020 -0.00003 -0.00153 0.00296 44 4XX 0.00010 0.00556 -0.00552 0.00020 -0.00028 45 4YY -0.00008 0.00553 -0.00554 -0.00004 -0.00002 46 4ZZ 0.00003 0.00552 -0.00555 0.00013 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00013 0.00003 0.00001 -0.00015 0.00045 6 7 8 9 10 (B1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -6.08670 -6.08151 -1.13828 -1.04706 -0.64395 1 1 S 1S 0.00000 -0.00306 0.04802 0.00000 0.06176 2 2S 0.00000 0.01127 -0.21800 0.00000 -0.27274 3 2PX 0.99149 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.12928 0.00000 5 2PZ 0.00000 0.99120 0.06137 0.00000 -0.04905 6 3S 0.00000 -0.00131 0.43311 0.00000 0.66329 7 3PX 0.02838 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28073 0.00000 9 3PZ 0.00000 0.02997 -0.12678 0.00000 0.11526 10 4S 0.00000 -0.00476 0.01483 0.00000 0.21213 11 4PX -0.00745 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.02592 0.00000 13 4PZ 0.00000 -0.00541 0.02214 0.00000 0.04013 14 5XX 0.00000 0.00110 -0.04195 0.00000 0.00524 15 5YY 0.00000 -0.00088 0.03592 0.00000 -0.02663 16 5ZZ 0.00000 -0.00159 -0.01542 0.00000 -0.01786 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00096 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.07750 0.00000 20 2 O 1S 0.00000 0.00007 -0.12478 -0.14915 0.10417 21 2S 0.00000 -0.00087 0.27889 0.33595 -0.23462 22 2PX -0.00010 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00031 -0.10407 -0.08932 -0.13456 24 2PZ 0.00000 -0.00017 0.05521 0.05953 0.10994 25 3S 0.00000 0.00506 0.23603 0.30133 -0.34719 26 3PX -0.00030 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00320 -0.03613 -0.02326 -0.05568 28 3PZ 0.00000 0.00096 0.01695 0.01753 0.04531 29 4XX 0.00000 -0.00053 -0.00229 -0.00261 0.00125 30 4YY 0.00000 0.00010 0.01453 0.00540 0.01080 31 4ZZ 0.00000 -0.00108 0.00023 -0.00032 0.00780 32 4XY 0.00066 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00038 -0.01152 -0.00803 -0.00896 35 3 O 1S 0.00000 0.00007 -0.12478 0.14915 0.10417 36 2S 0.00000 -0.00087 0.27889 -0.33595 -0.23462 37 2PX -0.00010 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00031 0.10407 -0.08932 0.13456 39 2PZ 0.00000 -0.00017 0.05521 -0.05953 0.10994 40 3S 0.00000 0.00506 0.23603 -0.30133 -0.34719 41 3PX -0.00030 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00320 0.03613 -0.02326 0.05568 43 3PZ 0.00000 0.00096 0.01695 -0.01753 0.04531 44 4XX 0.00000 -0.00053 -0.00229 0.00261 0.00125 45 4YY 0.00000 0.00010 0.01453 -0.00540 0.01080 46 4ZZ 0.00000 -0.00108 0.00023 0.00032 0.00780 47 4XY -0.00066 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00038 0.01152 -0.00803 0.00896 11 12 13 14 15 (B2)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.49079 -0.48963 -0.48740 -0.36624 -0.35417 1 1 S 1S 0.00000 0.00000 0.00672 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03432 0.00000 0.00000 3 2PX 0.00000 -0.20041 0.00000 0.00000 0.00000 4 2PY -0.16692 0.00000 0.00000 0.00000 -0.00790 5 2PZ 0.00000 0.00000 -0.19001 0.00000 0.00000 6 3S 0.00000 0.00000 0.05394 0.00000 0.00000 7 3PX 0.00000 0.52325 0.00000 0.00000 0.00000 8 3PY 0.44522 0.00000 0.00000 0.00000 0.01883 9 3PZ 0.00000 0.00000 0.49745 0.00000 0.00000 10 4S 0.00000 0.00000 0.10894 0.00000 0.00000 11 4PX 0.00000 0.16805 0.00000 0.00000 0.00000 12 4PY 0.02955 0.00000 0.00000 0.00000 0.16038 13 4PZ 0.00000 0.00000 0.12958 0.00000 0.00000 14 5XX 0.00000 0.00000 0.02000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.03616 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.05529 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.11812 0.00000 18 5XZ 0.00000 -0.04703 0.00000 0.00000 0.00000 19 5YZ -0.04493 0.00000 0.00000 0.00000 0.10388 20 2 O 1S 0.06875 0.00000 -0.03228 0.00000 0.00112 21 2S -0.14448 0.00000 0.06387 0.00000 0.00588 22 2PX 0.00000 0.30475 0.00000 0.45173 0.00000 23 2PY -0.27070 0.00000 0.28932 0.00000 0.34030 24 2PZ 0.25971 0.00000 0.14821 0.00000 0.31600 25 3S -0.29471 0.00000 0.15174 0.00000 -0.06864 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0.00000 -0.02758 47 4XY 0.00000 0.02379 0.00000 -0.02572 0.00000 48 4XZ 0.00000 0.01296 0.00000 -0.01667 0.00000 49 4YZ -0.01502 0.00000 0.00406 0.00000 -0.01073 16 17 18 19 20 (A1)--O (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- -0.33016 -0.13289 0.04746 0.06806 0.23847 1 1 S 1S 0.02050 0.00000 0.02064 0.00000 -0.06743 2 2S -0.10128 0.00000 -0.11348 0.00000 0.10325 3 2PX 0.00000 -0.21386 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.14531 0.00000 5 2PZ -0.11293 0.00000 0.15095 0.00000 0.09178 6 3S 0.19463 0.00000 0.17060 0.00000 -1.49783 7 3PX 0.00000 0.62229 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.45356 0.00000 9 3PZ 0.30506 0.00000 -0.48219 0.00000 -0.40595 10 4S 0.45094 0.00000 1.08277 0.00000 1.95608 11 4PX 0.00000 0.38325 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.30161 0.00000 13 4PZ 0.02070 0.00000 -0.90167 0.00000 0.28514 14 5XX 0.05654 0.00000 0.18566 0.00000 -0.04732 15 5YY -0.14160 0.00000 -0.11829 0.00000 0.00384 16 5ZZ 0.07847 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0.00000 38 2PY 0.02501 0.00000 0.04047 0.04040 -0.00552 39 2PZ 0.00351 0.00000 0.03441 0.00063 -0.01455 40 3S -0.08768 0.00000 -0.03262 0.00756 -0.08494 41 3PX 0.00000 0.05330 0.00000 0.00000 0.00000 42 3PY 0.03124 0.00000 0.02504 0.05240 -0.01669 43 3PZ -0.00840 0.00000 0.03986 -0.00764 -0.04822 44 4XX 0.00030 0.00000 -0.00017 -0.00048 0.00178 45 4YY 0.00680 0.00000 0.00375 0.00698 0.00149 46 4ZZ 0.00142 0.00000 0.00358 -0.00042 -0.00050 47 4XY 0.00000 0.00373 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00120 0.00000 0.00000 0.00000 49 4YZ 0.00220 0.00000 0.00337 0.00007 -0.00043 11 12 13 14 15 11 4PX 0.05659 12 4PY 0.00000 0.05459 13 4PZ 0.00000 0.00000 0.03870 14 5XX 0.00000 0.00000 0.00000 0.01148 15 5YY 0.00000 0.00000 0.00000 -0.00574 0.04728 16 5ZZ 0.00000 0.00000 0.00000 0.00282 -0.00859 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00000 0.00061 0.00014 0.00000 -0.00040 21 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0.00000 0.00000 42 3PY 0.00000 0.00212 0.00875 -0.00386 -0.00005 43 3PZ 0.00000 0.01815 0.00565 -0.00528 0.02992 44 4XX 0.00000 0.00059 -0.00001 0.00006 -0.00031 45 4YY 0.00000 -0.00164 0.00146 -0.00013 -0.00092 46 4ZZ 0.00000 0.00367 -0.00049 -0.00002 0.00075 47 4XY 0.00073 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00023 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00003 0.00009 -0.00018 0.00134 16 17 18 19 20 16 5ZZ 0.02022 17 5XY 0.00000 0.02790 18 5XZ 0.00000 0.00000 0.00443 19 5YZ 0.00000 0.00000 0.00000 0.03766 20 2 O 1S 0.00003 0.00000 0.00000 -0.00038 2.08037 21 2S -0.00063 0.00000 0.00000 0.00605 -0.04463 22 2PX 0.00000 0.00906 0.00143 0.00000 0.00000 23 2PY 0.00144 0.00000 0.00000 0.01988 0.00000 24 2PZ -0.00052 0.00000 0.00000 -0.00171 0.00000 25 3S -0.00524 0.00000 0.00000 0.00521 -0.04199 26 3PX 0.00000 0.01657 0.00213 0.00000 0.00000 27 3PY 0.00309 0.00000 0.00000 0.00899 0.00000 28 3PZ -0.00502 0.00000 0.00000 0.00158 0.00000 29 4XX 0.00008 0.00000 0.00000 -0.00014 -0.00046 30 4YY 0.00089 0.00000 0.00000 0.00164 -0.00050 31 4ZZ -0.00013 0.00000 0.00000 -0.00025 -0.00043 32 4XY 0.00000 0.00118 0.00034 0.00000 0.00000 33 4XZ 0.00000 0.00060 0.00003 0.00000 0.00000 34 4YZ -0.00007 0.00000 0.00000 0.00003 0.00000 35 3 O 1S 0.00003 0.00000 0.00000 -0.00038 0.00000 36 2S -0.00063 0.00000 0.00000 0.00605 0.00000 37 2PX 0.00000 0.00906 0.00143 0.00000 0.00000 38 2PY 0.00144 0.00000 0.00000 0.01988 0.00000 39 2PZ -0.00052 0.00000 0.00000 -0.00171 0.00000 40 3S -0.00524 0.00000 0.00000 0.00521 0.00000 41 3PX 0.00000 0.01657 0.00213 0.00000 0.00000 42 3PY 0.00309 0.00000 0.00000 0.00899 0.00001 43 3PZ -0.00502 0.00000 0.00000 0.00158 0.00000 44 4XX 0.00008 0.00000 0.00000 -0.00014 0.00000 45 4YY 0.00089 0.00000 0.00000 0.00164 0.00000 46 4ZZ -0.00013 0.00000 0.00000 -0.00025 0.00000 47 4XY 0.00000 0.00118 0.00034 0.00000 0.00000 48 4XZ 0.00000 0.00060 0.00003 0.00000 0.00000 49 4YZ -0.00007 0.00000 0.00000 0.00003 0.00000 21 22 23 24 25 21 2S 0.54277 22 2PX 0.00000 0.59386 23 2PY 0.00000 0.00000 0.62868 24 2PZ 0.00000 0.00000 0.00000 0.75097 25 3S 0.45979 0.00000 0.00000 0.00000 0.77671 26 3PX 0.00000 0.20997 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.17540 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.25159 0.00000 29 4XX -0.00233 0.00000 0.00000 0.00000 -0.00422 30 4YY -0.00081 0.00000 0.00000 0.00000 -0.00893 31 4ZZ -0.00347 0.00000 0.00000 0.00000 -0.00906 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00018 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 -0.00002 0.00000 -0.00056 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00018 0.00000 -0.00056 0.00000 0.00218 41 3PX 0.00000 -0.00070 0.00000 0.00000 0.00000 42 3PY -0.00008 0.00000 -0.00348 0.00000 -0.00428 43 3PZ 0.00000 0.00000 0.00000 0.00030 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00026 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00008 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.29757 27 3PY 0.00000 0.20320 28 3PZ 0.00000 0.00000 0.34379 29 4XX 0.00000 0.00000 0.00000 0.00031 30 4YY 0.00000 0.00000 0.00000 0.00002 0.00367 31 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00037 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 37 2PX -0.00070 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00348 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00030 0.00000 0.00000 40 3S 0.00000 -0.00428 0.00000 -0.00001 -0.00026 41 3PX -0.00739 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.01835 0.00000 0.00005 -0.00004 43 3PZ 0.00000 0.00000 0.00381 0.00000 0.00000 44 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 45 4YY 0.00000 -0.00004 0.00000 0.00000 0.00002 46 4ZZ 0.00000 0.00020 0.00000 0.00000 0.00000 47 4XY -0.00013 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00251 32 4XY 0.00000 0.00246 33 4XZ 0.00000 0.00000 0.00089 34 4YZ 0.00000 0.00000 0.00000 0.00181 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.08037 36 2S 0.00000 0.00000 0.00000 0.00000 -0.04463 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00008 0.00000 0.00000 0.00000 -0.04199 41 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 42 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00046 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00050 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.54277 37 2PX 0.00000 0.59386 38 2PY 0.00000 0.00000 0.62868 39 2PZ 0.00000 0.00000 0.00000 0.75097 40 3S 0.45979 0.00000 0.00000 0.00000 0.77671 41 3PX 0.00000 0.20997 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.17540 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.25159 0.00000 44 4XX -0.00233 0.00000 0.00000 0.00000 -0.00422 45 4YY -0.00081 0.00000 0.00000 0.00000 -0.00893 46 4ZZ -0.00347 0.00000 0.00000 0.00000 -0.00906 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.29757 42 3PY 0.00000 0.20320 43 3PZ 0.00000 0.00000 0.34379 44 4XX 0.00000 0.00000 0.00000 0.00031 45 4YY 0.00000 0.00000 0.00000 0.00002 0.00367 46 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00037 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00251 47 4XY 0.00000 0.00246 48 4XZ 0.00000 0.00000 0.00089 49 4YZ 0.00000 0.00000 0.00000 0.00181 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98941 3 2PX 1.98836 4 2PY 1.98773 5 2PZ 1.99014 6 3S 1.47739 7 3PX 0.77138 8 3PY 0.77991 9 3PZ 0.97729 10 4S 0.47762 11 4PX 0.23962 12 4PY 0.04948 13 4PZ 0.15485 14 5XX -0.00011 15 5YY 0.06804 16 5ZZ 0.01722 17 5XY 0.08272 18 5XZ 0.01230 19 5YZ 0.11945 20 2 O 1S 1.99290 21 2S 0.94695 22 2PX 0.84533 23 2PY 0.92065 24 2PZ 1.05237 25 3S 0.95926 26 3PX 0.59641 27 3PY 0.45326 28 3PZ 0.61928 29 4XX -0.00486 30 4YY 0.01206 31 4ZZ -0.00299 32 4XY 0.00816 33 4XZ 0.00290 34 4YZ 0.00759 35 3 O 1S 1.99290 36 2S 0.94695 37 2PX 0.84533 38 2PY 0.92065 39 2PZ 1.05237 40 3S 0.95926 41 3PX 0.59641 42 3PY 0.45326 43 3PZ 0.61928 44 4XX -0.00486 45 4YY 0.01206 46 4ZZ -0.00299 47 4XY 0.00816 48 4XZ 0.00290 49 4YZ 0.00759 Condensed to atoms (all electrons): 1 2 3 1 S 14.666456 0.257492 0.257492 2 O 0.257492 8.188912 -0.037124 3 O 0.257492 -0.037124 8.188912 Mulliken charges: 1 1 S 0.818560 2 O -0.409280 3 O -0.409280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.818560 2 O -0.409280 3 O -0.409280 Electronic spatial extent (au): = 158.5279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7769 Tot= 1.7769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5953 YY= -26.7711 ZZ= -22.3875 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5198 ZZ= 0.8638 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5671 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1194 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5386 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0040 YYYY= -129.5998 ZZZZ= -39.4508 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1393 XXZZ= -9.3864 YYZZ= -27.1333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059858508214D+02 E-N=-1.511921620937D+03 KE= 5.459060456582D+02 Symmetry A1 KE= 3.930942503509D+02 Symmetry A2 KE= 4.601047526030D+00 Symmetry B1 KE= 3.901952829584D+01 Symmetry B2 KE= 1.091912194854D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.083125 120.981390 2 (B2)--O -19.211433 29.031408 3 (A1)--O -19.211428 29.031193 4 (A1)--O -8.123050 18.519094 5 (B2)--O -6.086845 17.499160 6 (B1)--O -6.086704 17.531419 7 (A1)--O -6.081511 17.525095 8 (A1)--O -1.138279 2.770881 9 (B2)--O -1.047060 2.961348 10 (A1)--O -0.643949 3.118647 11 (B2)--O -0.490792 2.720326 12 (B1)--O -0.489627 1.978345 13 (A1)--O -0.487399 2.152085 14 (A2)--O -0.366236 2.300524 15 (B2)--O -0.354171 2.383369 16 (A1)--O -0.330159 2.448741 17 (B1)--V -0.132893 2.632300 18 (A1)--V 0.047457 2.436074 19 (B2)--V 0.068056 1.861542 20 (A1)--V 0.238472 2.044568 21 (B1)--V 0.286595 1.885271 22 (A1)--V 0.327284 2.594949 23 (B2)--V 0.394971 3.109592 24 (B1)--V 0.650210 2.555914 25 (A2)--V 0.654504 2.829588 26 (A1)--V 0.654581 2.719158 27 (A1)--V 0.767304 2.530551 28 (B2)--V 0.789477 2.566841 29 (A2)--V 0.921721 3.081891 30 (A1)--V 0.942741 2.929214 31 (B2)--V 0.990191 3.232837 32 (B1)--V 0.991703 3.268747 33 (A1)--V 1.027367 3.953952 34 (B2)--V 1.138700 3.878111 35 (B2)--V 1.241930 3.005172 36 (A1)--V 1.294773 2.340472 37 (A2)--V 1.740035 2.809844 38 (B1)--V 1.748066 2.834508 39 (B2)--V 1.755895 2.864404 40 (A1)--V 1.770529 2.882752 41 (B2)--V 1.856651 3.192217 42 (B1)--V 1.968515 3.344277 43 (A2)--V 2.023217 3.332860 44 (A1)--V 2.186580 3.641718 45 (A1)--V 2.635275 4.852509 46 (B2)--V 2.761177 5.045608 47 (A1)--V 3.558187 10.012039 48 (B2)--V 3.582680 9.988320 49 (A1)--V 3.892390 12.738631 Total kinetic energy from orbitals= 5.459060456582D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286474/Gau-14957.EIn" output file "/scratch/webmo-13362/286474/Gau-14957.EOu" message file "/scratch/webmo-13362/286474/Gau-14957.EMs" fchk file "/scratch/webmo-13362/286474/Gau-14957.EFC" mat. el file "/scratch/webmo-13362/286474/Gau-14957.EUF" Writing Wrt12E file "/scratch/webmo-13362/286474/Gau-14957.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 1225 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: SO2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -87.86568 2 S 1 s Cor( 2s) 1.99999 -9.34009 3 S 1 s Val( 3s) 1.65072 -0.58693 4 S 1 s Ryd( 4s) 0.05183 0.26506 5 S 1 s Ryd( 5s) 0.00004 3.87675 6 S 1 px Cor( 2p) 2.00000 -6.08668 7 S 1 px Val( 3p) 0.92762 -0.28876 8 S 1 px Ryd( 4p) 0.00122 0.29544 9 S 1 py Cor( 2p) 1.99997 -6.08673 10 S 1 py Val( 3p) 0.60606 -0.08417 11 S 1 py Ryd( 4p) 0.01533 0.42495 12 S 1 pz Cor( 2p) 1.99999 -6.08169 13 S 1 pz Val( 3p) 1.08453 -0.22221 14 S 1 pz Ryd( 4p) 0.00262 0.35477 15 S 1 dxy Ryd( 3d) 0.02590 0.81254 16 S 1 dxz Ryd( 3d) 0.00427 0.72676 17 S 1 dyz Ryd( 3d) 0.02761 1.08140 18 S 1 dx2y2 Ryd( 3d) 0.02859 0.95289 19 S 1 dz2 Ryd( 3d) 0.01623 0.81230 20 O 2 s Cor( 1s) 2.00000 -19.21139 21 O 2 s Val( 2s) 1.85247 -0.85299 22 O 2 s Ryd( 3s) 0.00227 1.49436 23 O 2 s Ryd( 4s) 0.00017 3.38843 24 O 2 px Val( 2p) 1.51438 -0.33050 25 O 2 px Ryd( 3p) 0.00064 0.93118 26 O 2 py Val( 2p) 1.59240 -0.35245 27 O 2 py Ryd( 3p) 0.00082 1.03279 28 O 2 pz Val( 2p) 1.79292 -0.34489 29 O 2 pz Ryd( 3p) 0.00108 0.97751 30 O 2 dxy Ryd( 3d) 0.00397 1.84203 31 O 2 dxz Ryd( 3d) 0.00151 1.78220 32 O 2 dyz Ryd( 3d) 0.00723 2.09630 33 O 2 dx2y2 Ryd( 3d) 0.00522 1.99267 34 O 2 dz2 Ryd( 3d) 0.00367 1.84609 35 O 3 s Cor( 1s) 2.00000 -19.21139 36 O 3 s Val( 2s) 1.85247 -0.85299 37 O 3 s Ryd( 3s) 0.00227 1.49436 38 O 3 s Ryd( 4s) 0.00017 3.38843 39 O 3 px Val( 2p) 1.51438 -0.33050 40 O 3 px Ryd( 3p) 0.00064 0.93118 41 O 3 py Val( 2p) 1.59240 -0.35245 42 O 3 py Ryd( 3p) 0.00082 1.03279 43 O 3 pz Val( 2p) 1.79292 -0.34489 44 O 3 pz Ryd( 3p) 0.00108 0.97751 45 O 3 dxy Ryd( 3d) 0.00397 1.84203 46 O 3 dxz Ryd( 3d) 0.00151 1.78220 47 O 3 dyz Ryd( 3d) 0.00723 2.09630 48 O 3 dx2y2 Ryd( 3d) 0.00522 1.99267 49 O 3 dz2 Ryd( 3d) 0.00367 1.84609 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.55751 9.99994 4.26892 0.17362 14.44249 O 2 -0.77876 2.00000 6.75217 0.02659 8.77876 O 3 -0.77876 2.00000 6.75217 0.02659 8.77876 ==================================================================== * Total * 0.00000 13.99994 17.77326 0.22680 32.00000 Natural Population --------------------------------------------------------- Core 13.99994 ( 99.9996% of 14) Valence 17.77326 ( 98.7403% of 18) Natural Minimal Basis 31.77320 ( 99.2912% of 32) Natural Rydberg Basis 0.22680 ( 0.7088% of 32) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.65)3p( 2.62)4s( 0.05)3d( 0.10)4p( 0.02) O 2 [core]2s( 1.85)2p( 4.90)3d( 0.02) O 3 [core]2s( 1.85)2p( 4.90)3d( 0.02) 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 28.23197 3.76803 7 1 0 8 5 5 2 2 1.84 31.18389 0.81611 7 3 0 6 1 3 3 2 1.51 30.70438 1.29562 7 2 0 7 0 3 4 2 1.41 29.54850 2.45150 7 0 0 9 0 3 5 2 1.84 31.18389 0.81611 7 3 0 6 1 3 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 13.99994 (100.000% of 14) Valence Lewis 17.18395 ( 95.466% of 18) ================== ============================= Total Lewis 31.18389 ( 97.450% of 32) ----------------------------------------------------- Valence non-Lewis 0.65790 ( 2.056% of 32) Rydberg non-Lewis 0.15821 ( 0.494% of 32) ================== ============================= Total non-Lewis 0.81611 ( 2.550% of 32) ------------------------------------------------------- (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. (2.00000) 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. (1.99997) 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. (1.99999) 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. (1.99814) LP ( 1) S 1 s( 72.17%)p 0.38( 27.58%)d 0.00( 0.25%) 0.0000 0.0000 0.8486 0.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5244 0.0279 0.0000 0.0000 0.0000 0.0493 0.0054 9. (1.99652) LP ( 1) O 2 s( 74.24%)p 0.35( 25.73%)d 0.00( 0.03%) 0.0000 0.8616 0.0091 0.0030 0.0000 0.0000 0.3784 0.0069 -0.3376 -0.0031 0.0000 0.0000 0.0146 0.0097 -0.0035 10. (1.84252) LP ( 2) O 2 s( 1.52%)p64.63( 98.17%)d 0.20( 0.31%) 0.0000 0.1232 -0.0008 -0.0007 0.0000 0.0000 0.4891 -0.0056 0.8616 -0.0078 0.0000 0.0000 -0.0289 0.0215 0.0426 11. (1.99652) LP ( 1) O 3 s( 74.24%)p 0.35( 25.73%)d 0.00( 0.03%) 0.0000 0.8616 0.0091 0.0030 0.0000 0.0000 -0.3784 -0.0069 -0.3376 -0.0031 0.0000 0.0000 -0.0146 0.0097 -0.0035 12. (1.84252) LP ( 2) O 3 s( 1.52%)p64.63( 98.17%)d 0.20( 0.31%) 0.0000 0.1232 -0.0008 -0.0007 0.0000 0.0000 -0.4891 0.0056 0.8616 -0.0078 0.0000 0.0000 0.0289 0.0215 0.0426 13. (1.51990) LP ( 3) O 3 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0510 0.0314 0.0000 0.0000 0.0000 14. (1.99940) BD ( 1) S 1- O 2 ( 30.76%) 0.5546* S 1 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9897 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 -0.0672 0.0000 0.0000 0.0000 ( 69.24%) 0.8321* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0519 0.0307 0.0000 0.0000 0.0000 15. (1.99422) BD ( 2) S 1- O 2 ( 30.66%) 0.5537* S 1 s( 15.99%)p 5.13( 82.04%)d 0.12( 1.97%) 0.0000 0.0000 0.3681 -0.1563 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6907 -0.0933 0.0000 -0.5779 0.0249 0.0000 0.0000 -0.1193 -0.0737 -0.0070 ( 69.34%) 0.8327* O 2 s( 24.25%)p 3.10( 75.09%)d 0.03( 0.66%) 0.0000 0.4917 -0.0260 -0.0066 0.0000 0.0000 -0.7817 -0.0159 0.3734 0.0051 0.0000 0.0000 -0.0593 -0.0540 -0.0145 16. (1.99422) BD ( 1) S 1- O 3 ( 30.66%) 0.5537* S 1 s( 15.99%)p 5.13( 82.04%)d 0.12( 1.97%) 0.0000 0.0000 0.3681 -0.1563 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6907 0.0933 0.0000 -0.5779 0.0249 0.0000 0.0000 0.1193 -0.0737 -0.0070 ( 69.34%) 0.8327* O 3 s( 24.25%)p 3.10( 75.09%)d 0.03( 0.66%) 0.0000 0.4917 -0.0260 -0.0066 0.0000 0.0000 0.7817 0.0159 0.3734 0.0051 0.0000 0.0000 0.0593 -0.0540 -0.0145 ---------------- non-Lewis ---------------------------------------------------- 17. (0.44014) BD*( 1) S 1- O 2 ( 69.24%) 0.8321* S 1 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9897 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 -0.0672 0.0000 0.0000 0.0000 ( 30.76%) -0.5546* O 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0519 0.0307 0.0000 0.0000 0.0000 18. (0.10888) BD*( 2) S 1- O 2 ( 69.34%) 0.8327* S 1 s( 15.99%)p 5.13( 82.04%)d 0.12( 1.97%) 0.0000 0.0000 0.3681 -0.1563 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6907 -0.0933 0.0000 -0.5779 0.0249 0.0000 0.0000 -0.1193 -0.0737 -0.0070 ( 30.66%) -0.5537* O 2 s( 24.25%)p 3.10( 75.09%)d 0.03( 0.66%) 0.0000 0.4917 -0.0260 -0.0066 0.0000 0.0000 -0.7817 -0.0159 0.3734 0.0051 0.0000 0.0000 -0.0593 -0.0540 -0.0145 19. (0.10888) BD*( 1) S 1- O 3 ( 69.34%) 0.8327* S 1 s( 15.99%)p 5.13( 82.04%)d 0.12( 1.97%) 0.0000 0.0000 0.3681 -0.1563 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6907 0.0933 0.0000 -0.5779 0.0249 0.0000 0.0000 0.1193 -0.0737 -0.0070 ( 30.66%) -0.5537* O 3 s( 24.25%)p 3.10( 75.09%)d 0.03( 0.66%) 0.0000 0.4917 -0.0260 -0.0066 0.0000 0.0000 0.7817 0.0159 0.3734 0.0051 0.0000 0.0000 0.0593 -0.0540 -0.0145 20. (0.06775) RY ( 1) S 1 s( 38.32%)p 0.12( 4.51%)d 1.49( 57.17%) 0.0000 0.0000 0.0639 0.6157 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2069 -0.0476 0.0000 0.0000 0.0000 0.5722 0.4943 21. (0.04052) RY ( 2) S 1 s( 0.00%)p 1.00( 35.35%)d 1.83( 64.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2137 0.5548 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 0.0000 0.0000 22. (0.03930) RY ( 3) S 1 s( 0.00%)p 1.00( 1.47%)d67.00( 98.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1212 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9926 0.0082 0.0000 0.0000 0.0000 23. (0.00197) RY ( 4) S 1 s( 51.83%)p 0.13( 6.60%)d 0.80( 41.57%) 0.0000 0.0000 0.0620 0.7053 -0.1308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0832 -0.2430 0.0000 0.0000 0.0000 -0.5897 -0.2607 24. (0.00146) RY ( 5) S 1 s( 0.00%)p 1.00( 67.50%)d 0.48( 32.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.8215 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5701 0.0000 0.0000 25. (0.00000) RY ( 6) S 1 s( 2.13%)p 0.46( 0.98%)d45.49( 96.89%) 26. (0.00000) RY ( 7) S 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 27. (0.00000) RY ( 8) S 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 28. (0.00000) RY ( 9) S 1 s( 98.94%)p 0.00( 0.12%)d 0.01( 0.95%) 29. (0.00000) RY (10) S 1 s( 4.63%)p20.17( 93.29%)d 0.45( 2.08%) 30. (0.00222) RY ( 1) O 2 s( 58.62%)p 0.68( 39.78%)d 0.03( 1.60%) 0.0000 -0.0002 0.7452 -0.1755 0.0000 0.0000 -0.0135 -0.2731 -0.0039 -0.5684 0.0000 0.0000 -0.1183 -0.0250 0.0372 31. (0.00066) RY ( 2) O 2 s( 0.00%)p 1.00( 97.13%)d 0.03( 2.87%) 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9856 0.0000 0.0000 0.0000 0.0000 -0.1324 -0.1055 0.0000 0.0000 0.0000 32. (0.00060) RY ( 3) O 2 s( 34.17%)p 1.72( 58.74%)d 0.21( 7.09%) 0.0000 0.0024 0.5845 0.0076 0.0000 0.0000 -0.0151 0.5190 0.0027 0.5638 0.0000 0.0000 -0.2292 0.1044 0.0865 33. (0.00014) RY ( 4) O 2 s( 9.24%)p 1.02( 9.46%)d 8.80( 81.31%) 0.0000 0.0239 0.0961 0.2874 0.0000 0.0000 -0.0719 0.2119 0.0355 -0.2079 0.0000 0.0000 0.5713 0.6939 0.0715 34. (0.00001) RY ( 5) O 2 s( 6.15%)p 1.05( 6.45%)d14.21( 87.39%) 35. (0.00001) RY ( 6) O 2 s( 10.00%)p 7.40( 73.96%)d 1.61( 16.04%) 36. (0.00000) RY ( 7) O 2 s( 73.77%)p 0.14( 10.06%)d 0.22( 16.18%) 37. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 38. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00( 2.46%)d39.58( 97.54%) 39. (0.00000) RY (10) O 2 s( 8.05%)p 0.32( 2.57%)d11.10( 89.38%) 40. (0.00222) RY ( 1) O 3 s( 58.62%)p 0.68( 39.78%)d 0.03( 1.60%) 0.0000 -0.0002 0.7452 -0.1755 0.0000 0.0000 0.0135 0.2731 -0.0039 -0.5684 0.0000 0.0000 0.1183 -0.0250 0.0372 41. (0.00060) RY ( 2) O 3 s( 0.00%)p 1.00( 97.13%)d 0.03( 2.87%) 0.0000 0.0000 0.0000 0.0000 0.0026 0.9855 0.0000 0.0000 0.0000 0.0000 0.1327 -0.1053 0.0000 0.0000 0.0000 42. (0.00060) RY ( 3) O 3 s( 34.17%)p 1.72( 58.74%)d 0.21( 7.09%) 0.0000 0.0024 0.5845 0.0076 0.0000 0.0000 0.0151 -0.5190 0.0027 0.5638 0.0000 0.0000 0.2292 0.1044 0.0865 43. (0.00014) RY ( 4) O 3 s( 9.24%)p 1.02( 9.46%)d 8.80( 81.31%) 0.0000 0.0239 0.0961 0.2874 0.0000 0.0000 0.0719 -0.2119 0.0355 -0.2079 0.0000 0.0000 -0.5713 0.6939 0.0715 44. (0.00001) RY ( 5) O 3 s( 6.15%)p 1.05( 6.45%)d14.21( 87.39%) 45. (0.00001) RY ( 6) O 3 s( 10.00%)p 7.40( 73.96%)d 1.61( 16.04%) 46. (0.00000) RY ( 7) O 3 s( 73.77%)p 0.14( 10.06%)d 0.22( 16.18%) 47. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 48. (0.00000) RY ( 9) O 3 s( 0.00%)p 1.00( 2.46%)d39.58( 97.54%) 49. (0.00000) RY (10) O 3 s( 8.05%)p 0.32( 2.57%)d11.10( 89.38%) 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 =============================================================================== 8. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 2 -- -- 132.6 90.0 -- -- -- -- 10. LP ( 2) O 2 -- -- 27.7 90.0 -- -- -- -- 11. LP ( 1) O 3 -- -- 132.6 270.0 -- -- -- -- 12. LP ( 2) O 3 -- -- 27.7 270.0 -- -- -- -- 13. LP ( 3) O 3 -- -- 89.6 179.3 -- -- -- -- 14. BD ( 1) S 1- O 2 120.4 90.0 97.1 164.8 73.4 89.6 180.7 89.2 15. BD ( 2) S 1- O 2 120.4 90.0 128.8 90.0 8.4 64.0 270.0 4.4 16. BD ( 1) S 1- O 3 120.4 270.0 128.8 270.0 8.4 64.0 90.0 4.4 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. O 2:- S 1-: O 3 52.0/48.0 3.9594 14 13 14 15 13 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 8. LP ( 1) S 1 30. RY ( 1) O 2 0.83 2.05 0.037 8. LP ( 1) S 1 40. RY ( 1) O 3 0.83 2.05 0.037 9. LP ( 1) O 2 24. RY ( 5) S 1 0.52 1.36 0.024 10. LP ( 2) O 2 19. BD*( 1) S 1- O 3 23.00 0.62 0.107 10. LP ( 2) O 2 20. RY ( 1) S 1 12.37 0.94 0.096 10. LP ( 2) O 2 21. RY ( 2) S 1 1.78 1.09 0.039 10. LP ( 2) O 2 23. RY ( 4) S 1 1.55 1.09 0.037 10. LP ( 2) O 2 24. RY ( 5) S 1 0.59 1.00 0.022 10. LP ( 2) O 2 25. RY ( 6) S 1 1.10 1.08 0.031 10. LP ( 2) O 2 34. RY ( 5) O 2 0.92 2.15 0.040 11. LP ( 1) O 3 24. RY ( 5) S 1 0.52 1.36 0.024 12. LP ( 2) O 3 18. BD*( 2) S 1- O 2 23.00 0.62 0.107 12. LP ( 2) O 3 20. RY ( 1) S 1 12.37 0.94 0.096 12. LP ( 2) O 3 21. RY ( 2) S 1 1.78 1.09 0.039 12. LP ( 2) O 3 23. RY ( 4) S 1 1.55 1.09 0.037 12. LP ( 2) O 3 24. RY ( 5) S 1 0.59 1.00 0.022 12. LP ( 2) O 3 25. RY ( 6) S 1 1.10 1.08 0.031 12. LP ( 2) O 3 44. RY ( 5) O 3 0.92 2.15 0.040 13. LP ( 3) O 3 17. BD*( 1) S 1- O 2 87.37 0.17 0.110 13. LP ( 3) O 3 22. RY ( 3) S 1 13.39 1.13 0.110 13. LP ( 3) O 3 26. RY ( 7) S 1 2.39 1.06 0.045 13. LP ( 3) O 3 27. RY ( 8) S 1 1.40 0.63 0.026 13. LP ( 3) O 3 47. RY ( 8) O 3 1.43 2.22 0.050 14. BD ( 1) S 1- O 2 17. BD*( 1) S 1- O 2 3.20 0.29 0.027 14. BD ( 1) S 1- O 2 41. RY ( 2) O 3 0.52 1.39 0.024 15. BD ( 2) S 1- O 2 19. BD*( 1) S 1- O 3 2.32 1.12 0.046 15. BD ( 2) S 1- O 2 21. RY ( 2) S 1 0.57 1.59 0.027 16. BD ( 1) S 1- O 3 18. BD*( 2) S 1- O 2 2.32 1.12 0.046 16. BD ( 1) S 1- O 3 21. RY ( 2) S 1 0.57 1.59 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O2S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -87.86568 2. CR ( 2) S 1 1.99999 -9.34009 3. CR ( 3) S 1 2.00000 -6.08668 4. CR ( 4) S 1 1.99997 -6.08673 5. CR ( 5) S 1 1.99999 -6.08169 6. CR ( 1) O 2 2.00000 -19.21139 7. CR ( 1) O 3 2.00000 -19.21139 8. LP ( 1) S 1 1.99814 -0.58824 30(v),40(v) 9. LP ( 1) O 2 1.99652 -0.70900 24(v) 10. LP ( 2) O 2 1.84252 -0.34831 19(v),20(v),21(v),23(v) 25(v),34(g),24(v) 11. LP ( 1) O 3 1.99652 -0.70900 24(v) 12. LP ( 2) O 3 1.84252 -0.34831 18(v),20(v),21(v),23(v) 25(v),44(g),24(v) 13. LP ( 3) O 3 1.51990 -0.33251 17(v),22(v),26(v),47(g) 27(v) 14. BD ( 1) S 1- O 2 1.99940 -0.44594 17(g),41(v) 15. BD ( 2) S 1- O 2 1.99422 -0.84631 19(g),21(g) 16. BD ( 1) S 1- O 3 1.99422 -0.84631 18(g),21(g) ------ non-Lewis ---------------------------------- 17. BD*( 1) S 1- O 2 0.44014 -0.15813 18. BD*( 2) S 1- O 2 0.10888 0.27584 19. BD*( 1) S 1- O 3 0.10888 0.27584 20. RY ( 1) S 1 0.06775 0.59090 21. RY ( 2) S 1 0.04052 0.74208 22. RY ( 3) S 1 0.03930 0.79628 23. RY ( 4) S 1 0.00197 0.74651 24. RY ( 5) S 1 0.00146 0.64817 25. RY ( 6) S 1 0.00000 0.72840 26. RY ( 7) S 1 0.00000 0.72792 27. RY ( 8) S 1 0.00000 0.29342 28. RY ( 9) S 1 0.00000 3.79101 29. RY (10) S 1 0.00000 0.36561 30. RY ( 1) O 2 0.00222 1.46658 31. RY ( 2) O 2 0.00066 0.94373 32. RY ( 3) O 2 0.00060 1.28468 33. RY ( 4) O 2 0.00014 2.00567 34. RY ( 5) O 2 0.00001 1.80196 35. RY ( 6) O 2 0.00001 1.16787 36. RY ( 7) O 2 0.00000 3.34995 37. RY ( 8) O 2 0.00000 1.88521 38. RY ( 9) O 2 0.00000 1.72838 39. RY (10) O 2 0.00000 1.75406 40. RY ( 1) O 3 0.00222 1.46658 41. RY ( 2) O 3 0.00060 0.94382 42. RY ( 3) O 3 0.00060 1.28468 43. RY ( 4) O 3 0.00014 2.00567 44. RY ( 5) O 3 0.00001 1.80196 45. RY ( 6) O 3 0.00001 1.16787 46. RY ( 7) O 3 0.00000 3.34995 47. RY ( 8) O 3 0.00000 1.88521 48. RY ( 9) O 3 0.00000 1.72838 49. RY (10) O 3 0.00000 1.75406 ------------------------------- Total Lewis 31.18389 ( 97.4496%) Valence non-Lewis 0.65790 ( 2.0559%) Rydberg non-Lewis 0.15821 ( 0.4944%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 2 3 3 END BOND D 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 772026 words of 99980699 available 5 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 30 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.81611, f(w)=0.84614 converged after 23 iterations Reference 2: rho*=0.81611, f(w)=0.84614 converged after 23 iterations Multi-ref( 2): D(W)=0.11462, F(W)=0.00000 did not converge after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 0.81611 0.10156 0.84614 0.90845 0.90845 2 0.50000 0.81611 0.10156 0.84614 0.90845 0.90845 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. S 1 1 2 2. O 1 3 0 3. O 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 44.33 2*(2) 44.33 S 1- O 2, ( S 1- O 3), ( O 2), O 3 3 (2) 4.53 ( S 1- O 3), O 2- O 3, S 1, ( O 2) 4 2.80 ( S 1- O 2), S 1- O 3, O 2, ( O 3) 5 2.80 S 1- O 2, S 1- O 2, ( S 1- O 3), ( S 1- O 3), ( O 2), ( O 2), O 3, O 3 6 0.60 ( S 1- O 2), O 2- O 3, S 1, ( O 3) 7 0.60 S 1- O 2, ( S 1- O 3), ( S 1- O 3), O 2- O 3, S 1, ( O 2), ( O 2), O 3 8-9 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. S t 1.0574 1.4713 1.4713 c --- 0.8254 0.8254 i --- 0.6459 0.6459 2. O t 1.4713 2.4713 0.0574 c 0.8254 --- 0.0037 i 0.6459 --- 0.0538 3. O t 1.4713 0.0574 2.4713 c 0.8254 0.0037 --- i 0.6459 0.0538 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 2.9426 1.6508 1.2918 2. O 1.5287 0.8291 0.6997 3. O 1.5287 0.8291 0.6997 $NRTSTR STR ! Wgt = 44.33% LONE 1 1 2 3 3 2 END BOND S 1 2 D 1 3 END END STR ! Wgt = 44.33% LONE 1 1 2 2 3 3 END BOND D 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 1104119 words (8.42 MB) Maximum scratch memory used by G09NBO was 20555 words (0.16 MB) Read Unf file /scratch/webmo-13362/286474/Gau-14957.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SO2 NAtoms= 3 NBasis= 49 NBsUse= 49 ICharg= 0 Multip= 1 NE= 32 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -548.587463965 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\O2S1\ZDANOVSKAIA\24-Aug-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ SO2\\0,1\S\O,1,1.46351342\O,1,1.46351342,2,119.106402\\Version=EM64L-G 09RevD.01\State=1-A1\HF=-548.587464\RMSD=6.083e-09\Dipole=-0.6026764,0 .,-0.3542501\Quadrupole=-0.1946589,1.9746501,-1.7799912,0.,1.4237657,0 .\PG=C02V [C2(S1),SGV(O2)]\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 24 19:04:16 2018.