Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112353/Gau-17930.inp" -scrdir="/scratch/webmo-13362/112353/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17931. 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-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; ------------------- H2O4S sulfuric acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 O 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.61583 B2 0.97649 B3 1.63769 B4 0.97638 B5 1.44179 B6 1.45508 A1 108.66263 A2 97.75909 A3 106.83404 A4 105.93872 A5 110.38773 D1 -74.11467 D2 147.06875 D3 172.25435 D4 37.3427 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 1.615827 3 1 0 0.925141 0.000000 1.928298 4 8 0 0.444152 1.560725 -0.221101 5 1 0 0.980499 1.589284 -1.036477 6 8 0 -1.373714 -0.186848 -0.395929 7 8 0 1.084352 -0.827333 -0.506908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.615827 0.000000 3 H 2.138742 0.976486 0.000000 4 O 1.637687 2.451007 2.699468 0.000000 5 H 2.135764 3.243751 3.364339 0.976382 0.000000 6 O 1.441792 2.443188 3.274398 2.527690 3.017825 7 O 1.455079 2.523153 2.576830 2.488847 2.476139 6 7 6 O 0.000000 7 O 2.542563 0.000000 Stoichiometry H2O4S Framework group C1[X(H2O4S)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.025458 0.145324 0.075650 2 8 0 1.155346 -0.970449 -0.223183 3 1 0 0.922255 -1.787772 0.257624 4 8 0 -1.161063 -0.485268 -0.860588 5 1 0 -2.007949 -0.280025 -0.420155 6 8 0 0.516737 1.371150 -0.502934 7 8 0 -0.426225 0.052395 1.455722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8929054 4.7587353 4.6652857 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 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 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 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 **** 7 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 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.9113530165 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 83 RedAO= T EigKep= 5.16D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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. Keep R1 ints in memory in canonical form, NReq=7020954. 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) = -700.200983462 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.18659 -19.23736 -19.23242 -19.18330 -19.18072 Alpha occ. eigenvalues -- -8.20535 -6.17106 -6.17040 -6.16843 -1.19846 Alpha occ. eigenvalues -- -1.08190 -1.06417 -1.04513 -0.70794 -0.61432 Alpha occ. eigenvalues -- -0.55260 -0.51295 -0.48613 -0.45111 -0.41264 Alpha occ. eigenvalues -- -0.39562 -0.38209 -0.35609 -0.34203 -0.32436 Alpha virt. eigenvalues -- -0.00024 0.04092 0.06981 0.07803 0.09163 Alpha virt. eigenvalues -- 0.14515 0.30648 0.33197 0.34853 0.40036 Alpha virt. eigenvalues -- 0.54994 0.59076 0.73492 0.73982 0.77432 Alpha virt. eigenvalues -- 0.79300 0.85361 0.86154 0.89432 0.93368 Alpha virt. eigenvalues -- 0.95306 0.98423 0.99975 1.00982 1.06442 Alpha virt. eigenvalues -- 1.11374 1.15086 1.17903 1.19882 1.29334 Alpha virt. eigenvalues -- 1.34410 1.43124 1.61538 1.66609 1.69342 Alpha virt. eigenvalues -- 1.69640 1.73417 1.75112 1.76313 1.77393 Alpha virt. eigenvalues -- 1.78062 1.80456 1.95238 2.05570 2.09850 Alpha virt. eigenvalues -- 2.13762 2.23187 2.27089 2.33192 2.44159 Alpha virt. eigenvalues -- 2.54993 2.74714 2.79708 3.57357 3.65867 Alpha virt. eigenvalues -- 3.80624 3.87086 3.99209 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.18659 -19.23736 -19.23242 -19.18330 -19.18072 1 1 S 1S 0.99613 0.00000 0.00001 0.00001 0.00001 2 2S 0.01485 -0.00001 0.00002 -0.00005 -0.00007 3 2PX 0.00000 -0.00006 0.00005 0.00000 0.00001 4 2PY -0.00003 0.00005 0.00003 0.00000 0.00002 5 2PZ -0.00002 0.00002 0.00004 0.00001 -0.00001 6 3S -0.02419 -0.00003 0.00007 0.00080 0.00074 7 3PX 0.00001 0.00017 -0.00013 -0.00009 0.00006 8 3PY 0.00007 -0.00018 -0.00011 -0.00005 0.00015 9 3PZ 0.00004 -0.00005 -0.00012 0.00020 -0.00010 10 4S 0.00161 -0.00229 -0.00296 -0.00319 -0.00267 11 4PX -0.00005 -0.00113 0.00021 0.00075 -0.00072 12 4PY 0.00006 0.00032 0.00103 0.00070 -0.00157 13 4PZ 0.00009 0.00093 0.00125 -0.00177 0.00116 14 5XX 0.00856 0.00020 0.00020 -0.00019 -0.00018 15 5YY 0.00858 0.00019 0.00008 -0.00024 -0.00017 16 5ZZ 0.00862 0.00002 0.00013 -0.00011 -0.00023 17 5XY 0.00002 -0.00023 0.00012 -0.00001 0.00001 18 5XZ -0.00003 -0.00004 0.00021 -0.00003 -0.00001 19 5YZ -0.00002 0.00010 0.00012 -0.00002 -0.00004 20 2 O 1S -0.00002 0.99276 -0.00022 0.00002 -0.00006 21 2S -0.00006 0.02601 -0.00020 -0.00009 -0.00013 22 2PX 0.00002 -0.00079 -0.00001 0.00002 -0.00002 23 2PY 0.00000 -0.00025 -0.00005 0.00000 -0.00001 24 2PZ -0.00001 0.00061 0.00002 -0.00004 0.00002 25 3S 0.00077 0.01159 0.00133 0.00057 0.00090 26 3PX -0.00028 -0.00012 -0.00023 -0.00026 0.00002 27 3PY 0.00013 0.00044 0.00045 0.00011 0.00018 28 3PZ 0.00012 -0.00016 -0.00010 0.00028 -0.00011 29 4XX -0.00014 -0.00806 -0.00020 -0.00001 -0.00012 30 4YY -0.00011 -0.00806 -0.00011 -0.00004 -0.00018 31 4ZZ -0.00006 -0.00803 -0.00012 -0.00008 -0.00011 32 4XY 0.00011 0.00001 -0.00003 0.00001 -0.00001 33 4XZ 0.00002 0.00005 -0.00005 0.00000 0.00003 34 4YZ -0.00005 0.00001 0.00000 0.00001 0.00002 35 3 H 1S -0.00009 0.00045 0.00005 -0.00006 0.00006 36 2S -0.00014 -0.00096 0.00028 0.00028 -0.00028 37 4 O 1S -0.00002 0.00013 0.99275 0.00000 0.00000 38 2S -0.00005 -0.00012 0.02593 -0.00013 -0.00006 39 2PX 0.00002 0.00000 -0.00028 0.00000 -0.00002 40 2PY -0.00001 -0.00001 0.00048 0.00002 -0.00004 41 2PZ -0.00001 0.00002 0.00084 -0.00004 0.00005 42 3S 0.00070 0.00085 0.01192 0.00079 0.00044 43 3PX 0.00012 0.00016 0.00061 0.00012 0.00023 44 3PY 0.00016 0.00012 0.00006 -0.00004 0.00027 45 3PZ 0.00024 -0.00004 0.00009 0.00037 -0.00016 46 4XX -0.00009 -0.00016 -0.00809 -0.00008 -0.00002 47 4YY -0.00008 -0.00009 -0.00807 -0.00007 -0.00006 48 4ZZ -0.00010 -0.00011 -0.00810 -0.00012 -0.00006 49 4XY -0.00006 0.00008 0.00000 -0.00002 -0.00001 50 4XZ -0.00010 -0.00002 0.00001 0.00003 -0.00001 51 4YZ -0.00003 -0.00001 -0.00004 -0.00001 0.00003 52 5 H 1S -0.00010 0.00001 0.00043 -0.00004 0.00001 53 2S -0.00015 -0.00015 -0.00092 0.00016 0.00008 54 6 O 1S 0.00001 -0.00004 -0.00005 -0.00110 0.99276 55 2S -0.00003 -0.00022 -0.00012 -0.00001 0.02579 56 2PX 0.00005 -0.00001 -0.00002 0.00001 -0.00036 57 2PY 0.00012 0.00000 0.00001 -0.00003 -0.00091 58 2PZ -0.00006 0.00002 0.00005 -0.00005 0.00044 59 3S 0.00051 0.00148 0.00083 -0.00006 0.01217 60 3PX -0.00010 -0.00002 -0.00002 -0.00011 -0.00018 61 3PY -0.00030 -0.00033 -0.00035 -0.00001 -0.00048 62 3PZ 0.00012 -0.00002 -0.00020 0.00033 0.00013 63 4XX 0.00001 -0.00018 -0.00009 0.00005 -0.00804 64 4YY -0.00015 -0.00020 -0.00001 0.00004 -0.00799 65 4ZZ -0.00001 -0.00013 -0.00009 0.00001 -0.00804 66 4XY -0.00009 0.00007 -0.00003 0.00001 0.00003 67 4XZ 0.00004 0.00003 -0.00002 0.00000 -0.00001 68 4YZ 0.00010 0.00001 0.00001 -0.00004 -0.00002 69 7 O 1S 0.00001 -0.00003 -0.00005 0.99276 0.00112 70 2S 0.00000 0.00005 -0.00005 0.02577 0.00007 71 2PX -0.00004 -0.00003 0.00002 0.00030 -0.00001 72 2PY -0.00001 0.00002 0.00004 0.00006 -0.00006 73 2PZ 0.00012 -0.00003 0.00000 -0.00097 -0.00002 74 3S 0.00039 -0.00015 0.00037 0.01225 -0.00016 75 3PX 0.00010 0.00018 -0.00004 0.00016 0.00011 76 3PY 0.00001 -0.00007 -0.00023 -0.00008 0.00033 77 3PZ -0.00029 -0.00003 -0.00023 -0.00056 -0.00007 78 4XX 0.00003 0.00003 -0.00005 -0.00805 0.00005 79 4YY 0.00005 0.00003 -0.00003 -0.00805 0.00000 80 4ZZ -0.00019 0.00005 -0.00003 -0.00801 0.00005 81 4XY -0.00001 0.00004 -0.00004 0.00000 -0.00001 82 4XZ 0.00009 0.00000 -0.00004 -0.00001 -0.00001 83 4YZ 0.00002 0.00000 0.00001 0.00002 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -8.20535 -6.17106 -6.17040 -6.16843 -1.19846 1 1 S 1S -0.27996 0.00022 -0.00131 0.00016 0.05149 2 2S 1.02314 -0.00086 0.00515 -0.00056 -0.23123 3 2PX 0.00012 0.93290 0.09775 -0.32018 -0.00103 4 2PY -0.00382 -0.28593 0.72596 -0.61104 0.00346 5 2PZ -0.00255 0.17446 0.66760 0.71130 -0.00099 6 3S 0.07058 -0.00014 0.00022 0.00038 0.47620 7 3PX 0.00002 0.02882 0.00282 -0.01070 0.00141 8 3PY -0.00041 -0.00876 0.02281 -0.01983 -0.01184 9 3PZ -0.00018 0.00503 0.02097 0.02322 -0.00068 10 4S -0.00524 0.00122 -0.00236 -0.00183 -0.05089 11 4PX 0.00035 -0.00478 -0.00032 0.00056 -0.00271 12 4PY 0.00028 0.00137 -0.00250 0.00209 0.01019 13 4PZ -0.00018 -0.00117 -0.00215 -0.00102 0.00729 14 5XX -0.01441 -0.00007 -0.00071 -0.00005 -0.01608 15 5YY -0.01419 0.00085 0.00011 -0.00120 -0.00758 16 5ZZ -0.01419 -0.00075 0.00127 0.00105 -0.00692 17 5XY 0.00014 -0.00191 0.00055 -0.00066 0.00432 18 5XZ -0.00029 -0.00111 -0.00130 -0.00017 -0.00966 19 5YZ -0.00016 -0.00009 -0.00142 0.00061 -0.00743 20 2 O 1S 0.00013 0.00002 -0.00006 0.00006 -0.09248 21 2S 0.00090 0.00102 -0.00089 0.00032 0.19890 22 2PX -0.00005 -0.00006 0.00003 -0.00005 -0.06030 23 2PY -0.00005 -0.00007 0.00001 -0.00015 0.01951 24 2PZ 0.00007 0.00003 -0.00002 0.00013 0.03016 25 3S -0.00471 -0.00459 0.00432 -0.00129 0.20312 26 3PX 0.00213 0.00286 -0.00254 0.00062 -0.03585 27 3PY -0.00144 -0.00243 0.00151 0.00137 0.01677 28 3PZ -0.00088 -0.00113 0.00029 -0.00137 0.01464 29 4XX 0.00036 0.00036 0.00030 -0.00011 0.00574 30 4YY 0.00022 -0.00037 -0.00039 0.00061 0.00673 31 4ZZ 0.00067 0.00058 -0.00069 0.00010 -0.00281 32 4XY 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0.00703 0.00401 -0.00070 -0.00376 69 7 O 1S 0.02431 0.07317 -0.15829 0.05881 -0.00709 70 2S -0.05259 -0.16126 0.35151 -0.13253 0.01328 71 2PX 0.00454 -0.02268 0.03599 0.01622 0.06894 72 2PY -0.00474 -0.01378 0.00007 -0.01906 -0.00290 73 2PZ 0.02247 0.05557 -0.11575 -0.04904 0.03478 74 3S -0.05116 -0.15198 0.31750 -0.17018 0.03347 75 3PX 0.00392 -0.00807 0.00767 0.00996 0.03421 76 3PY -0.00079 -0.00493 -0.00427 -0.00609 -0.00273 77 3PZ 0.00827 0.02043 -0.03071 -0.02407 0.01356 78 4XX 0.00133 0.00176 -0.00398 0.00115 0.00375 79 4YY 0.00155 0.00309 -0.00564 0.00053 -0.00177 80 4ZZ -0.00199 -0.00592 0.01043 0.00771 -0.00611 81 4XY -0.00015 -0.00048 -0.00057 -0.00055 0.00030 82 4XZ 0.00007 0.00376 -0.00521 -0.00275 -0.00633 83 4YZ 0.00051 0.00234 0.00083 0.00244 0.00095 16 17 18 19 20 O O O O O Eigenvalues -- -0.55260 -0.51295 -0.48613 -0.45111 -0.41264 1 1 S 1S -0.03031 0.00248 -0.00479 -0.00514 -0.00255 2 2S 0.12852 -0.00765 0.01891 0.02346 0.01054 3 2PX -0.02804 0.01934 0.08738 0.05347 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3PZ 0.01509 -1.33468 0.79267 0.01239 0.31068 78 4XX -0.00356 -0.44479 0.24817 -0.04162 0.82255 79 4YY -0.00892 -0.59093 0.37981 -0.04375 0.88319 80 4ZZ 0.00821 0.96856 -0.56025 -0.00981 0.80709 81 4XY 0.01351 0.03763 -0.02485 0.06519 -0.02338 82 4XZ 0.07226 -0.59166 0.35647 0.00870 0.01238 83 4YZ 0.05760 -0.09298 0.09860 0.03500 0.05404 81 82 83 V V V Eigenvalues -- 3.80624 3.87086 3.99209 1 1 S 1S -0.02144 -0.06956 0.13469 2 2S 0.12091 0.34911 -0.67309 3 2PX 0.00615 -0.00370 0.00216 4 2PY -0.00090 -0.00046 -0.00228 5 2PZ -0.00507 0.00127 -0.00196 6 3S -0.80951 -2.73960 5.36725 7 3PX 0.09753 -0.01730 -0.02160 8 3PY 0.12005 0.00579 -0.08309 9 3PZ -0.15484 0.07401 -0.05592 10 4S -1.20737 -2.93576 -2.95239 11 4PX 0.67441 -0.26363 0.01139 12 4PY 1.06200 0.17791 0.14976 13 4PZ -1.07105 0.74206 0.08924 14 5XX 0.36671 1.23855 -2.50565 15 5YY 0.33458 1.28198 -2.56734 16 5ZZ 0.46894 1.26039 -2.61589 17 5XY -0.01125 0.02807 -0.04454 18 5XZ -0.01612 -0.02905 0.06887 19 5YZ 0.01197 -0.02269 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0.00534 34 4YZ 0.00685 35 3 H 1S 0.45728 36 2S 0.09302 37 4 O 1S 1.99248 38 2S 0.91905 39 2PX 0.82173 40 2PY 1.07406 41 2PZ 1.00895 42 3S 0.95555 43 3PX 0.45944 44 3PY 0.71216 45 3PZ 0.63655 46 4XX 0.02820 47 4YY -0.00782 48 4ZZ -0.00090 49 4XY 0.00394 50 4XZ 0.01087 51 4YZ 0.00544 52 5 H 1S 0.45549 53 2S 0.09732 54 6 O 1S 1.99269 55 2S 0.93593 56 2PX 0.98428 57 2PY 0.87712 58 2PZ 0.99032 59 3S 0.97100 60 3PX 0.61935 61 3PY 0.43985 62 3PZ 0.60821 63 4XX -0.00457 64 4YY 0.01114 65 4ZZ -0.00442 66 4XY 0.00791 67 4XZ 0.00293 68 4YZ 0.00856 69 7 O 1S 1.99270 70 2S 0.92794 71 2PX 0.98864 72 2PY 1.02001 73 2PZ 0.84424 74 3S 0.99514 75 3PX 0.64899 76 3PY 0.66685 77 3PZ 0.39964 78 4XX -0.00724 79 4YY -0.01047 80 4ZZ 0.01351 81 4XY 0.00097 82 4XZ 0.00954 83 4YZ 0.00875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.429249 0.205167 0.006314 0.187627 -0.001234 0.483901 2 O 0.205167 8.291176 0.231344 -0.043922 0.001664 -0.049005 3 H 0.006314 0.231344 0.309616 0.000290 -0.000104 0.001803 4 O 0.187627 -0.043922 0.000290 8.334880 0.235656 -0.046217 5 H -0.001234 0.001664 -0.000104 0.235656 0.312233 -0.000238 6 O 0.483901 -0.049005 0.001803 -0.046217 -0.000238 8.090877 7 O 0.434814 -0.044607 0.001036 -0.048607 0.004835 -0.040816 7 1 S 0.434814 2 O -0.044607 3 H 0.001036 4 O -0.048607 5 H 0.004835 6 O -0.040816 7 O 8.192564 Mulliken charges: 1 1 S 1.254162 2 O -0.591817 3 H 0.449700 4 O -0.619707 5 H 0.447188 6 O -0.440305 7 O -0.499220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.254162 2 O -0.142117 4 O -0.172519 6 O -0.440305 7 O -0.499220 Electronic spatial extent (au): = 375.1025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8409 Y= -2.8749 Z= 0.2932 Tot= 3.4263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2052 YY= -32.7500 ZZ= -39.6736 XY= -2.3778 XZ= 2.0884 YZ= -1.0907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0044 YY= 1.4596 ZZ= -5.4640 XY= -2.3778 XZ= 2.0884 YZ= -1.0907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7753 YYY= -15.6655 ZZZ= -3.9903 XYY= 2.7281 XXY= -1.8250 XXZ= -0.0119 XZZ= 2.9126 YZZ= -0.5437 YYZ= 4.3826 XYZ= -0.2991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.6733 YYYY= -121.3918 ZZZZ= -142.3980 XXXY= 2.4370 XXXZ= 6.7292 YYYX= -12.9510 YYYZ= -3.5381 ZZZX= 1.1092 ZZZY= -1.2845 XXYY= -44.1814 XXZZ= -47.9901 YYZZ= -46.3282 XXYZ= -1.4446 YYXZ= 2.6705 ZZXY= -0.9630 N-N= 2.839113530165D+02 E-N=-2.223849899556D+03 KE= 6.960797537653D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.186594 120.982220 2 O -19.237357 29.027653 3 O -19.232416 29.027428 4 O -19.183299 29.028692 5 O -19.180721 29.028763 6 O -8.205354 18.531277 7 O -6.171062 17.524210 8 O -6.170397 17.521091 9 O -6.168434 17.514029 10 O -1.198456 2.580011 11 O -1.081898 2.720297 12 O -1.064166 2.845413 13 O -1.045135 2.935359 14 O -0.707935 2.601125 15 O -0.614322 2.125259 16 O -0.552604 2.646537 17 O -0.512945 2.428229 18 O -0.486131 2.326567 19 O -0.451108 2.528643 20 O -0.412637 2.214861 21 O -0.395618 2.289773 22 O -0.382091 2.247509 23 O -0.356095 2.430849 24 O -0.342028 2.414725 25 O -0.324358 2.519360 26 V -0.000241 2.628937 27 V 0.040919 2.424881 28 V 0.069811 2.373388 29 V 0.078033 2.870846 30 V 0.091629 3.037903 31 V 0.145145 2.677842 32 V 0.306476 1.922577 33 V 0.331968 1.890104 34 V 0.348534 2.018414 35 V 0.400363 2.493947 36 V 0.549939 2.618332 37 V 0.590761 2.881652 38 V 0.734917 2.832915 39 V 0.739817 2.814509 40 V 0.774320 2.851296 41 V 0.793003 2.621296 42 V 0.853612 2.675757 43 V 0.861544 2.919878 44 V 0.894320 3.283148 45 V 0.933684 3.289903 46 V 0.953063 3.257932 47 V 0.984234 3.262614 48 V 0.999750 3.433876 49 V 1.009821 3.245433 50 V 1.064417 3.539669 51 V 1.113744 3.438895 52 V 1.150859 4.178311 53 V 1.179033 3.946211 54 V 1.198817 3.371429 55 V 1.293337 2.712018 56 V 1.344096 2.747702 57 V 1.431238 2.678729 58 V 1.615377 2.731325 59 V 1.666091 2.841826 60 V 1.693424 2.933484 61 V 1.696398 2.863603 62 V 1.734171 3.006663 63 V 1.751120 2.982978 64 V 1.763133 2.916927 65 V 1.773934 2.866884 66 V 1.780622 2.888983 67 V 1.804561 3.024499 68 V 1.952381 3.291686 69 V 2.055699 3.496573 70 V 2.098498 3.570126 71 V 2.137623 3.502644 72 V 2.231873 3.722775 73 V 2.270887 4.316447 74 V 2.331925 3.914514 75 V 2.441593 4.376677 76 V 2.549935 4.550128 77 V 2.747137 4.854475 78 V 2.797077 5.121381 79 V 3.573568 10.024873 80 V 3.658668 10.182731 81 V 3.806237 10.560375 82 V 3.870858 11.196098 83 V 3.992094 12.191627 Total kinetic energy from orbitals= 6.960797537653D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112353/Gau-17931.EIn" output file "/scratch/webmo-13362/112353/Gau-17931.EOu" message file "/scratch/webmo-13362/112353/Gau-17931.EMs" fchk file "/scratch/webmo-13362/112353/Gau-17931.EFC" mat. el file "/scratch/webmo-13362/112353/Gau-17931.EUF" Writing Wrt12E file "/scratch/webmo-13362/112353/Gau-17931.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 3486 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H2O4S sulfuric acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -87.60086 2 S 1 s Cor( 2s) 1.99999 -9.79081 3 S 1 s Val( 3s) 1.00283 -0.46308 4 S 1 s Ryd( 4s) 0.00206 0.85005 5 S 1 s Ryd( 5s) 0.00035 3.21027 6 S 1 px Cor( 2p) 1.99998 -6.17068 7 S 1 px Val( 3p) 0.77368 -0.18952 8 S 1 px Ryd( 4p) 0.00861 0.38100 9 S 1 py Cor( 2p) 1.99998 -6.16964 10 S 1 py Val( 3p) 0.73806 -0.15214 11 S 1 py Ryd( 4p) 0.01137 0.40155 12 S 1 pz Cor( 2p) 1.99998 -6.16932 13 S 1 pz Val( 3p) 0.71467 -0.12669 14 S 1 pz Ryd( 4p) 0.01438 0.40131 15 S 1 dxy Ryd( 3d) 0.03937 0.92072 16 S 1 dxz Ryd( 3d) 0.03648 0.90634 17 S 1 dyz Ryd( 3d) 0.03802 0.90454 18 S 1 dx2y2 Ryd( 3d) 0.02605 0.84540 19 S 1 dz2 Ryd( 3d) 0.03631 0.97925 20 O 2 s Cor( 1s) 2.00000 -19.23733 21 O 2 s Val( 2s) 1.78262 -0.87192 22 O 2 s Ryd( 3s) 0.00228 1.48933 23 O 2 s Ryd( 4s) 0.00002 3.59125 24 O 2 px Val( 2p) 1.73163 -0.39210 25 O 2 px Ryd( 3p) 0.00084 0.99241 26 O 2 py Val( 2p) 1.51582 -0.37835 27 O 2 py Ryd( 3p) 0.00181 1.12647 28 O 2 pz Val( 2p) 1.84669 -0.38195 29 O 2 pz Ryd( 3p) 0.00075 0.98983 30 O 2 dxy Ryd( 3d) 0.00271 2.11659 31 O 2 dxz Ryd( 3d) 0.00323 1.82364 32 O 2 dyz Ryd( 3d) 0.00210 2.00466 33 O 2 dx2y2 Ryd( 3d) 0.00228 1.89992 34 O 2 dz2 Ryd( 3d) 0.00213 1.82227 35 H 3 s Val( 1s) 0.47592 0.09346 36 H 3 s Ryd( 2s) 0.00050 0.62308 37 O 4 s Cor( 1s) 2.00000 -19.23239 38 O 4 s Val( 2s) 1.78841 -0.87029 39 O 4 s Ryd( 3s) 0.00198 1.54693 40 O 4 s Ryd( 4s) 0.00003 3.61276 41 O 4 px Val( 2p) 1.47167 -0.37451 42 O 4 px Ryd( 3p) 0.00187 1.15193 43 O 4 py Val( 2p) 1.86187 -0.38069 44 O 4 py Ryd( 3p) 0.00064 0.95565 45 O 4 pz Val( 2p) 1.77147 -0.38628 46 O 4 pz Ryd( 3p) 0.00060 0.99523 47 O 4 dxy Ryd( 3d) 0.00107 1.88353 48 O 4 dxz Ryd( 3d) 0.00328 2.17839 49 O 4 dyz Ryd( 3d) 0.00320 1.84277 50 O 4 dx2y2 Ryd( 3d) 0.00146 1.97102 51 O 4 dz2 Ryd( 3d) 0.00281 1.77014 52 H 5 s Val( 1s) 0.47665 0.09374 53 H 5 s Ryd( 2s) 0.00073 0.62378 54 O 6 s Cor( 1s) 2.00000 -19.18054 55 O 6 s Val( 2s) 1.83257 -0.81490 56 O 6 s Ryd( 3s) 0.00175 1.73131 57 O 6 s Ryd( 4s) 0.00003 3.61035 58 O 6 px Val( 2p) 1.72315 -0.31532 59 O 6 px Ryd( 3p) 0.00100 1.04503 60 O 6 py Val( 2p) 1.56692 -0.33533 61 O 6 py Ryd( 3p) 0.00063 1.06241 62 O 6 pz Val( 2p) 1.73047 -0.31587 63 O 6 pz Ryd( 3p) 0.00054 1.05506 64 O 6 dxy Ryd( 3d) 0.00511 2.01647 65 O 6 dxz Ryd( 3d) 0.00176 1.85374 66 O 6 dyz Ryd( 3d) 0.00560 2.07398 67 O 6 dx2y2 Ryd( 3d) 0.00550 2.03262 68 O 6 dz2 Ryd( 3d) 0.00302 1.89622 69 O 7 s Cor( 1s) 2.00000 -19.18313 70 O 7 s Val( 2s) 1.83815 -0.82399 71 O 7 s Ryd( 3s) 0.00133 1.78212 72 O 7 s Ryd( 4s) 0.00003 3.59466 73 O 7 px Val( 2p) 1.74594 -0.32334 74 O 7 px Ryd( 3p) 0.00063 1.03051 75 O 7 py Val( 2p) 1.78934 -0.31902 76 O 7 py Ryd( 3p) 0.00045 1.05629 77 O 7 pz Val( 2p) 1.52398 -0.34646 78 O 7 pz Ryd( 3p) 0.00057 1.05381 79 O 7 dxy Ryd( 3d) 0.00055 1.78981 80 O 7 dxz Ryd( 3d) 0.00600 2.02833 81 O 7 dyz Ryd( 3d) 0.00558 1.93629 82 O 7 dx2y2 Ryd( 3d) 0.00056 1.79196 83 O 7 dz2 Ryd( 3d) 0.00760 2.24895 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.55783 9.99993 3.22924 0.21300 13.44217 O 2 -0.89491 2.00000 6.87677 0.01815 8.89491 H 3 0.52358 0.00000 0.47592 0.00050 0.47642 O 4 -0.91036 2.00000 6.89342 0.01694 8.91036 H 5 0.52262 0.00000 0.47665 0.00073 0.47738 O 6 -0.87806 2.00000 6.85311 0.02495 8.87806 O 7 -0.92070 2.00000 6.89742 0.02328 8.92070 ==================================================================== * Total * 0.00000 17.99992 31.70253 0.29755 50.00000 Natural Population --------------------------------------------------------- Core 17.99992 ( 99.9996% of 18) Valence 31.70253 ( 99.0704% of 32) Natural Minimal Basis 49.70245 ( 99.4049% of 50) Natural Rydberg Basis 0.29755 ( 0.5951% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.00)3p( 2.23)3d( 0.18)4p( 0.03) O 2 [core]2s( 1.78)2p( 5.09)3d( 0.01) H 3 1s( 0.48) O 4 [core]2s( 1.79)2p( 5.11)3d( 0.01) H 5 1s( 0.48) O 6 [core]2s( 1.83)2p( 5.02)3d( 0.02) O 7 [core]2s( 1.84)2p( 5.06)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 47.04422 2.95578 9 5 0 11 5 7 2 2 1.89 47.04422 2.95578 9 5 0 11 5 7 3 2 1.88 47.56995 2.43005 9 6 0 10 4 7 4 2 1.86 47.96748 2.03252 9 7 0 9 3 7 5 2 1.85 48.73316 1.26684 9 9 0 7 2 7 6 2 1.80 48.73121 1.26879 9 8 0 8 1 6 7 2 1.78 48.06649 1.93351 9 6 0 10 2 6 8 2 1.77 48.71730 1.28270 9 7 0 9 0 5 9 2 1.76 48.77218 1.22782 9 6 0 10 0 4 10 2 1.62 48.77218 1.22782 9 6 0 10 0 4 11 2 1.59 48.77218 1.22782 9 6 0 10 0 4 12 2 1.58 48.77218 1.22782 9 6 0 10 0 4 13 2 1.56 48.77218 1.22782 9 6 0 10 0 4 14 2 1.55 48.77218 1.22782 9 6 0 10 0 4 15 2 1.53 47.68379 2.31621 9 4 0 12 0 6 16 2 1.52 47.68379 2.31621 9 4 0 12 0 6 17 2 1.45 46.85895 3.14105 9 2 0 14 0 6 18 2 1.76 48.77218 1.22782 9 6 0 10 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99992 (100.000% of 18) Valence Lewis 30.77226 ( 96.163% of 32) ================== ============================= Total Lewis 48.77218 ( 97.544% of 50) ----------------------------------------------------- Valence non-Lewis 0.93945 ( 1.879% of 50) Rydberg non-Lewis 0.28838 ( 0.577% of 50) ================== ============================= Total non-Lewis 1.22782 ( 2.456% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99998) 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. (1.99998) 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. (1.99998) 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 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) O 6 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 9. (2.00000) CR ( 1) O 7 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 10. (1.97510) LP ( 1) O 2 s( 56.84%)p 0.76( 43.06%)d 0.00( 0.10%) 0.0000 0.7539 0.0035 0.0012 0.5171 -0.0031 0.1335 -0.0032 -0.3813 0.0025 -0.0101 0.0204 0.0001 -0.0206 -0.0043 11. (1.92739) LP ( 2) O 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0009 -0.0007 -0.0001 -0.5081 0.0056 -0.3192 0.0032 -0.7989 0.0080 0.0086 0.0165 -0.0096 0.0188 -0.0287 12. (1.97625) LP ( 1) O 4 s( 57.16%)p 0.75( 42.75%)d 0.00( 0.09%) 0.0000 0.7560 0.0032 0.0015 0.1269 -0.0034 -0.2312 0.0021 -0.5983 0.0031 0.0047 0.0058 -0.0143 0.0117 -0.0218 13. (1.93701) LP ( 2) O 4 s( 0.76%)p99.99( 99.09%)d 0.20( 0.15%) 0.0000 0.0871 0.0016 0.0005 0.0694 -0.0014 -0.8780 0.0084 0.4638 -0.0040 -0.0006 0.0040 -0.0211 0.0178 0.0272 14. (1.97962) LP ( 1) O 6 s( 76.71%)p 0.30( 23.27%)d 0.00( 0.02%) 0.0000 0.8758 0.0070 -0.0005 0.1522 0.0021 0.4167 0.0032 -0.1893 -0.0020 -0.0069 0.0030 0.0082 0.0081 0.0037 15. (1.78209) LP ( 2) O 6 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0036 -0.0018 -0.0002 0.0997 -0.0012 -0.4469 0.0032 -0.8870 0.0058 0.0044 0.0195 0.0349 -0.0259 -0.0348 16. (1.76177) LP ( 3) O 6 s( 0.02%)p99.99( 99.63%)d22.01( 0.35%) 0.0000 0.0126 -0.0008 -0.0006 0.9341 -0.0076 -0.2603 0.0025 0.2363 -0.0012 -0.0410 0.0183 -0.0182 -0.0328 0.0104 17. (1.97937) LP ( 1) O 7 s( 77.22%)p 0.29( 22.76%)d 0.00( 0.02%) 0.0000 0.8788 0.0054 0.0000 -0.1434 -0.0008 -0.0209 0.0008 0.4545 0.0054 -0.0004 0.0067 0.0002 -0.0007 -0.0125 18. (1.80280) LP ( 2) O 7 s( 0.01%)p99.99( 99.66%)d32.52( 0.33%) 0.0000 0.0100 -0.0002 0.0012 -0.4175 0.0026 -0.8863 0.0060 -0.1916 0.0016 -0.0155 0.0192 0.0486 -0.0068 0.0169 19. (1.77366) LP ( 3) O 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0005 -0.0002 -0.0002 -0.8527 0.0076 0.4555 -0.0032 -0.2490 0.0024 0.0048 0.0431 -0.0262 -0.0145 0.0237 20. (1.97608) BD ( 1) S 1- O 2 ( 30.02%) 0.5479* S 1 s( 20.71%)p 3.71( 76.76%)d 0.12( 2.53%) 0.0000 0.0000 0.4548 0.0161 -0.0013 0.0000 0.6108 -0.0447 0.0000 -0.6156 0.0252 0.0000 -0.1127 0.0164 -0.1329 -0.0229 0.0354 -0.0230 -0.0727 ( 69.98%) 0.8365* O 2 s( 19.73%)p 4.06( 80.06%)d 0.01( 0.21%) 0.0000 0.4441 0.0012 0.0001 -0.6573 0.0017 0.5772 0.0105 0.1879 -0.0040 -0.0313 -0.0225 0.0101 0.0157 -0.0170 21. (1.97535) BD ( 1) S 1- O 4 ( 30.02%) 0.5479* S 1 s( 20.32%)p 3.80( 77.12%)d 0.13( 2.56%) 0.0000 0.0000 0.4501 0.0233 -0.0029 0.0000 -0.6804 0.0304 0.0000 -0.2701 0.0236 0.0000 -0.4817 0.0429 0.0697 0.1147 0.0592 0.0617 -0.0172 ( 69.98%) 0.8366* O 4 s( 18.57%)p 4.37( 81.23%)d 0.01( 0.20%) 0.0000 0.4310 0.0029 0.0000 0.6243 0.0090 0.3731 -0.0014 0.5322 -0.0043 0.0171 0.0281 0.0277 0.0048 0.0116 22. (1.97781) BD ( 1) S 1- O 6 ( 34.26%) 0.5853* S 1 s( 30.17%)p 2.26( 68.18%)d 0.05( 1.65%) 0.0000 0.0000 0.5489 -0.0205 0.0008 0.0000 0.2732 -0.0204 0.0000 0.7185 -0.0576 0.0000 -0.2944 0.0221 0.0631 -0.0320 -0.0814 -0.0622 -0.0310 ( 65.74%) 0.8108* O 6 s( 23.27%)p 3.27( 76.17%)d 0.02( 0.56%) 0.0000 0.4818 -0.0231 0.0008 -0.3006 -0.0070 -0.7438 -0.0155 0.3430 0.0081 0.0378 -0.0175 -0.0440 -0.0396 -0.0203 23. (1.97579) BD ( 1) S 1- O 7 ( 33.91%) 0.5823* S 1 s( 28.88%)p 2.40( 69.28%)d 0.06( 1.84%) 0.0000 0.0000 0.5371 -0.0153 -0.0008 0.0000 -0.2300 0.0179 0.0000 0.0060 -0.0021 0.0000 0.7966 -0.0706 0.0022 -0.0692 -0.0217 0.0157 0.1136 ( 66.09%) 0.8130* O 7 s( 22.75%)p 3.37( 76.70%)d 0.02( 0.55%) 0.0000 0.4766 -0.0194 -0.0003 0.2728 0.0062 0.0563 0.0021 -0.8301 -0.0172 0.0016 -0.0369 -0.0066 0.0062 0.0635 24. (1.98602) BD ( 1) O 2- H 3 ( 76.33%) 0.8736* O 2 s( 23.38%)p 3.27( 76.37%)d 0.01( 0.25%) 0.0000 0.4833 -0.0157 -0.0022 -0.2012 0.0115 -0.7372 -0.0246 0.4231 0.0027 0.0246 -0.0257 -0.0333 -0.0098 -0.0027 ( 23.67%) 0.4866* H 3 s(100.00%) 1.0000 -0.0018 25. (1.98615) BD ( 1) O 4- H 5 ( 76.26%) 0.8733* O 4 s( 23.47%)p 3.25( 76.29%)d 0.01( 0.24%) 0.0000 0.4841 -0.0163 -0.0027 -0.7653 -0.0262 0.1864 -0.0053 0.3766 -0.0052 -0.0180 -0.0362 0.0213 0.0174 0.0056 ( 23.74%) 0.4873* H 5 s(100.00%) 1.0000 -0.0025 ---------------- non-Lewis ---------------------------------------------------- 26. (0.29190) BD*( 1) S 1- O 2 ( 69.98%) 0.8365* S 1 s( 20.71%)p 3.71( 76.76%)d 0.12( 2.53%) 0.0000 0.0000 0.4548 0.0161 -0.0013 0.0000 0.6108 -0.0447 0.0000 -0.6156 0.0252 0.0000 -0.1127 0.0164 -0.1329 -0.0229 0.0354 -0.0230 -0.0727 ( 30.02%) -0.5479* O 2 s( 19.73%)p 4.06( 80.06%)d 0.01( 0.21%) 0.0000 0.4441 0.0012 0.0001 -0.6573 0.0017 0.5772 0.0105 0.1879 -0.0040 -0.0313 -0.0225 0.0101 0.0157 -0.0170 27. (0.31570) BD*( 1) S 1- O 4 ( 69.98%) 0.8366* S 1 s( 20.32%)p 3.80( 77.12%)d 0.13( 2.56%) 0.0000 0.0000 0.4501 0.0233 -0.0029 0.0000 -0.6804 0.0304 0.0000 -0.2701 0.0236 0.0000 -0.4817 0.0429 0.0697 0.1147 0.0592 0.0617 -0.0172 ( 30.02%) -0.5479* O 4 s( 18.57%)p 4.37( 81.23%)d 0.01( 0.20%) 0.0000 0.4310 0.0029 0.0000 0.6243 0.0090 0.3731 -0.0014 0.5322 -0.0043 0.0171 0.0281 0.0277 0.0048 0.0116 28. (0.15020) BD*( 1) S 1- O 6 ( 65.74%) 0.8108* S 1 s( 30.17%)p 2.26( 68.18%)d 0.05( 1.65%) 0.0000 0.0000 0.5489 -0.0205 0.0008 0.0000 0.2732 -0.0204 0.0000 0.7185 -0.0576 0.0000 -0.2944 0.0221 0.0631 -0.0320 -0.0814 -0.0622 -0.0310 ( 34.26%) -0.5853* O 6 s( 23.27%)p 3.27( 76.17%)d 0.02( 0.56%) 0.0000 0.4818 -0.0231 0.0008 -0.3006 -0.0070 -0.7438 -0.0155 0.3430 0.0081 0.0378 -0.0175 -0.0440 -0.0396 -0.0203 29. (0.16743) BD*( 1) S 1- O 7 ( 66.09%) 0.8130* S 1 s( 28.88%)p 2.40( 69.28%)d 0.06( 1.84%) 0.0000 0.0000 0.5371 -0.0153 -0.0008 0.0000 -0.2300 0.0179 0.0000 0.0060 -0.0021 0.0000 0.7966 -0.0706 0.0022 -0.0692 -0.0217 0.0157 0.1136 ( 33.91%) -0.5823* O 7 s( 22.75%)p 3.37( 76.70%)d 0.02( 0.55%) 0.0000 0.4766 -0.0194 -0.0003 0.2728 0.0062 0.0563 0.0021 -0.8301 -0.0172 0.0016 -0.0369 -0.0066 0.0062 0.0635 30. (0.00753) BD*( 1) O 2- H 3 ( 23.67%) 0.4866* O 2 s( 23.38%)p 3.27( 76.37%)d 0.01( 0.25%) 0.0000 -0.4833 0.0157 0.0022 0.2012 -0.0115 0.7372 0.0246 -0.4231 -0.0027 -0.0246 0.0257 0.0333 0.0098 0.0027 ( 76.33%) -0.8736* H 3 s(100.00%) -1.0000 0.0018 31. (0.00669) BD*( 1) O 4- H 5 ( 23.74%) 0.4873* O 4 s( 23.47%)p 3.25( 76.29%)d 0.01( 0.24%) 0.0000 -0.4841 0.0163 0.0027 0.7653 0.0262 -0.1864 0.0053 -0.3766 0.0052 0.0180 0.0362 -0.0213 -0.0174 -0.0056 ( 76.26%) -0.8733* H 5 s(100.00%) -1.0000 0.0025 32. (0.07956) RY ( 1) S 1 s( 1.57%)p11.38( 17.83%)d51.41( 80.60%) 0.0000 0.0000 0.0207 0.1235 -0.0006 0.0000 -0.0040 -0.0419 0.0000 0.1489 0.2808 0.0000 0.1250 0.2448 -0.3109 0.4209 0.5833 0.0169 -0.4379 33. (0.07675) RY ( 2) S 1 s( 0.01%)p99.99( 17.16%)d99.99( 82.83%) 0.0000 0.0000 -0.0069 -0.0029 0.0086 0.0000 -0.1751 -0.3275 0.0000 0.0458 0.0695 0.0000 -0.0742 -0.1457 -0.7177 -0.4744 -0.0996 -0.2613 -0.0999 34. (0.05163) RY ( 3) S 1 s( 0.10%)p99.99( 24.53%)d99.99( 75.37%) 0.0000 0.0000 -0.0129 0.0196 0.0218 0.0000 -0.0727 -0.2032 0.0000 -0.0798 -0.2806 0.0000 0.1094 0.3188 0.2798 0.0041 -0.3392 -0.3974 -0.6344 35. (0.03530) RY ( 4) S 1 s( 0.24%)p 0.87( 0.21%)d99.99( 99.55%) 0.0000 0.0000 0.0017 0.0448 0.0198 0.0000 0.0020 0.0386 0.0000 -0.0050 -0.0154 0.0000 0.0096 0.0157 -0.3173 0.6780 -0.4006 -0.4016 0.3366 36. (0.01866) RY ( 5) S 1 s( 0.52%)p 9.38( 4.84%)d99.99( 94.64%) 0.0000 0.0000 0.0038 0.0717 0.0035 0.0000 0.0036 -0.0045 0.0000 0.0294 0.1456 0.0000 0.0275 0.1599 -0.2343 0.0973 -0.5579 0.7183 -0.2342 37. (0.00746) RY ( 6) S 1 s( 0.03%)p99.99( 76.55%)d99.99( 23.43%) 0.0000 0.0000 -0.0058 0.0144 -0.0056 0.0000 -0.0017 -0.3330 0.0000 0.0014 -0.3456 0.0000 0.0094 0.7315 -0.1000 -0.0902 0.1515 0.1368 0.4177 38. (0.00336) RY ( 7) S 1 s( 15.55%)p 4.14( 64.34%)d 1.29( 20.10%) 0.0000 0.0000 -0.0010 0.3706 -0.1350 0.0000 0.0086 0.0290 0.0000 -0.0034 0.7289 0.0000 -0.0022 0.3335 0.2151 -0.2240 -0.1601 -0.2284 0.1638 39. (0.00071) RY ( 8) S 1 s( 20.02%)p 3.44( 68.84%)d 0.56( 11.15%) 0.0000 0.0000 -0.0019 0.3238 0.3088 0.0000 0.0191 -0.7575 0.0000 0.0034 0.0823 0.0000 0.0038 -0.3277 0.2403 0.1812 0.0271 0.1180 0.0791 40. (0.00030) RY ( 9) S 1 s( 73.82%)p 0.31( 23.04%)d 0.04( 3.14%) 0.0000 0.0000 0.0018 0.6712 0.5364 0.0000 -0.0023 0.3969 0.0000 0.0106 -0.2691 0.0000 -0.0041 0.0193 -0.1145 -0.1299 0.0284 -0.0197 -0.0152 41. (0.00017) RY (10) S 1 s( 88.07%)p 0.13( 11.31%)d 0.01( 0.62%) 0.0000 0.0000 0.0021 -0.5319 0.7732 0.0000 -0.0026 0.0383 0.0000 -0.0103 0.2859 0.0000 -0.0024 0.1728 0.0292 -0.0339 -0.0331 -0.0509 0.0216 42. (0.00235) RY ( 1) O 2 s( 79.73%)p 0.22( 17.60%)d 0.03( 2.68%) 0.0000 0.0022 0.8924 -0.0303 0.0001 0.2576 -0.0057 -0.3281 0.0048 0.0433 -0.0294 0.0085 0.0620 0.1482 0.0059 43. (0.00108) RY ( 2) O 2 s( 0.71%)p99.99( 83.16%)d22.69( 16.13%) 0.0000 0.0128 0.0826 0.0110 0.0120 0.4273 -0.0236 0.6608 -0.0015 -0.4601 0.0131 -0.1320 0.2197 0.2705 0.1491 44. (0.00058) RY ( 3) O 2 s( 0.34%)p99.99( 94.66%)d14.85( 5.00%) 0.0000 0.0021 0.0559 0.0156 -0.0029 -0.5209 -0.0065 -0.3026 -0.0130 -0.7638 -0.0552 -0.1278 -0.0067 0.1199 0.1274 45. (0.00014) RY ( 4) O 2 s( 1.09%)p16.43( 17.96%)d74.06( 80.95%) 0.0000 -0.0113 0.0985 -0.0330 -0.0226 0.2343 0.0039 0.0849 0.0085 -0.3418 -0.2350 0.4527 -0.3987 -0.6248 -0.0089 46. (0.00007) RY ( 5) O 2 s( 7.04%)p 4.86( 34.23%)d 8.34( 58.73%) 47. (0.00005) RY ( 6) O 2 s( 1.40%)p 0.14( 0.20%)d70.23( 98.40%) 48. (0.00004) RY ( 7) O 2 s( 0.65%)p22.09( 14.39%)d99.99( 84.96%) 49. (0.00001) RY ( 8) O 2 s( 18.82%)p 1.60( 30.10%)d 2.71( 51.08%) 50. (0.00001) RY ( 9) O 2 s( 55.24%)p 0.02( 0.93%)d 0.79( 43.83%) 51. (0.00000) RY (10) O 2 s( 35.03%)p 0.21( 7.46%)d 1.64( 57.51%) 52. (0.00050) RY ( 1) H 3 s(100.00%) 0.0018 1.0000 53. (0.00206) RY ( 1) O 4 s( 70.44%)p 0.41( 28.81%)d 0.01( 0.74%) 0.0000 -0.0026 0.8383 -0.0414 -0.0020 -0.5301 0.0018 -0.0466 0.0015 -0.0704 -0.0094 0.0729 0.0370 -0.0252 0.0064 54. (0.00077) RY ( 2) O 4 s( 1.86%)p41.78( 77.55%)d11.10( 20.60%) 0.0000 0.0075 0.1360 0.0033 -0.0166 0.3221 0.0053 0.3494 -0.0172 -0.7409 -0.1185 0.1608 0.0728 -0.1217 0.3821 55. (0.00056) RY ( 3) O 4 s( 6.61%)p12.41( 82.08%)d 1.71( 11.31%) 0.0000 0.0112 0.2549 -0.0319 -0.0222 0.4884 -0.0073 -0.7624 0.0013 -0.0193 0.2081 0.0439 -0.0192 -0.2216 0.1357 56. (0.00012) RY ( 4) O 4 s( 1.24%)p14.86( 18.48%)d64.54( 80.27%) 0.0000 0.0090 0.0177 0.1098 -0.0053 0.0396 0.0077 -0.0348 -0.0080 0.4265 -0.6765 0.3974 -0.0535 -0.1256 0.4105 57. (0.00011) RY ( 5) O 4 s( 0.43%)p41.00( 17.50%)d99.99( 82.07%) 0.0000 0.0097 -0.0299 0.0573 -0.0161 -0.0581 -0.0192 0.2762 -0.0087 0.3077 0.4304 0.0270 0.4315 -0.6238 0.2436 58. (0.00005) RY ( 6) O 4 s( 14.35%)p 2.56( 36.78%)d 3.41( 48.87%) 59. (0.00004) RY ( 7) O 4 s( 2.34%)p 6.73( 15.73%)d35.07( 81.94%) 60. (0.00002) RY ( 8) O 4 s( 7.45%)p 2.74( 20.40%)d 9.69( 72.15%) 61. (0.00001) RY ( 9) O 4 s( 65.63%)p 0.03( 1.87%)d 0.50( 32.50%) 62. (0.00000) RY (10) O 4 s( 29.69%)p 0.05( 1.44%)d 2.32( 68.87%) 63. (0.00073) RY ( 1) H 5 s(100.00%) 0.0025 1.0000 64. (0.00124) RY ( 1) O 6 s( 97.45%)p 0.02( 1.89%)d 0.01( 0.67%) 0.0000 0.0054 0.9867 0.0303 -0.0100 0.0248 -0.0200 0.0665 0.0107 -0.1150 -0.0274 0.0312 0.0081 -0.0401 -0.0572 65. (0.00098) RY ( 2) O 6 s( 0.04%)p99.99( 98.19%)d43.62( 1.77%) 0.0000 0.0000 0.0176 0.0098 0.0095 0.9081 -0.0053 -0.3879 0.0006 0.0817 0.0814 0.0719 0.0130 0.0273 0.0706 66. (0.00045) RY ( 3) O 6 s( 0.69%)p99.99( 97.01%)d 3.35( 2.31%) 0.0000 -0.0013 0.0600 0.0573 0.0020 0.1112 0.0074 0.4577 0.0068 0.8649 0.0722 0.0790 -0.0649 -0.0162 -0.0844 67. (0.00010) RY ( 4) O 6 s( 9.14%)p 2.89( 26.43%)d 7.05( 64.42%) 68. (0.00007) RY ( 5) O 6 s( 4.93%)p 2.11( 10.38%)d17.17( 84.68%) 69. (0.00005) RY ( 6) O 6 s( 4.36%)p 1.35( 5.89%)d20.60( 89.75%) 70. (0.00003) RY ( 7) O 6 s( 5.51%)p 1.47( 8.09%)d15.68( 86.40%) 71. (0.00002) RY ( 8) O 6 s( 38.39%)p 0.22( 8.27%)d 1.39( 53.34%) 72. (0.00001) RY ( 9) O 6 s( 30.50%)p 1.12( 34.28%)d 1.16( 35.23%) 73. (0.00000) RY (10) O 6 s( 8.99%)p 1.21( 10.86%)d 8.91( 80.14%) 74. (0.00106) RY ( 1) O 7 s( 96.12%)p 0.02( 2.22%)d 0.02( 1.66%) 0.0000 0.0030 0.9804 0.0043 0.0070 0.0327 0.0059 0.1048 -0.0140 0.0994 -0.0389 0.0106 0.0598 0.0617 0.0872 75. (0.00054) RY ( 2) O 7 s( 0.08%)p99.99( 94.98%)d65.66( 4.94%) 0.0000 0.0012 0.0207 0.0180 -0.0091 -0.8795 0.0035 0.3303 -0.0055 -0.2590 -0.2054 -0.0354 -0.0542 -0.0028 -0.0550 76. (0.00033) RY ( 3) O 7 s( 3.33%)p28.58( 95.20%)d 0.44( 1.47%) 0.0000 0.0035 0.1377 -0.1197 0.0002 -0.2839 -0.0079 -0.9180 -0.0074 -0.1690 -0.0196 0.0089 -0.0410 -0.0990 -0.0525 77. (0.00009) RY ( 4) O 7 s( 4.19%)p 7.50( 31.40%)d15.38( 64.41%) 78. (0.00007) RY ( 5) O 7 s( 18.57%)p 0.12( 2.25%)d 4.26( 79.18%) 79. (0.00005) RY ( 6) O 7 s( 0.82%)p 5.99( 4.94%)d99.99( 94.24%) 80. (0.00004) RY ( 7) O 7 s( 1.09%)p 4.94( 5.38%)d85.79( 93.53%) 81. (0.00002) RY ( 8) O 7 s( 2.39%)p 0.16( 0.39%)d40.66( 97.22%) 82. (0.00001) RY ( 9) O 7 s( 43.29%)p 0.33( 14.43%)d 0.98( 42.28%) 83. (0.00000) RY (10) O 7 s( 30.14%)p 1.66( 50.03%)d 0.66( 19.83%) 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 =============================================================================== 10. LP ( 1) O 2 -- -- 125.7 15.8 -- -- -- -- 11. LP ( 2) O 2 -- -- 36.4 32.6 -- -- -- -- 12. LP ( 1) O 4 -- -- 156.6 301.6 -- -- -- -- 13. LP ( 2) O 4 -- -- 61.2 274.5 -- -- -- -- 15. LP ( 2) O 6 -- -- 26.6 103.4 -- -- -- -- 16. LP ( 3) O 6 -- -- 75.9 343.7 -- -- -- -- 18. LP ( 2) O 7 -- -- 101.8 245.0 -- -- -- -- 19. LP ( 3) O 7 -- -- 76.3 331.9 -- -- -- -- 20. BD ( 1) S 1- O 2 100.7 315.4 97.7 312.0 4.4 77.9 138.5 3.4 21. BD ( 1) S 1- O 4 124.9 208.0 122.6 202.8 4.9 53.8 30.7 2.6 22. BD ( 1) S 1- O 6 113.7 68.2 112.1 68.8 1.7 -- -- -- 23. BD ( 1) S 1- O 7 18.5 191.6 16.4 182.5 3.4 -- -- -- 25. BD ( 1) O 4- H 5 63.2 166.4 64.4 166.5 1.2 -- -- -- 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 10. LP ( 1) O 2 28. BD*( 1) S 1- O 6 1.87 0.92 0.037 10. LP ( 1) O 2 29. BD*( 1) S 1- O 7 2.75 0.91 0.045 10. LP ( 1) O 2 34. RY ( 3) S 1 0.76 1.47 0.030 10. LP ( 1) O 2 35. RY ( 4) S 1 0.90 1.44 0.032 11. LP ( 2) O 2 27. BD*( 1) S 1- O 4 10.94 0.44 0.062 11. LP ( 2) O 2 29. BD*( 1) S 1- O 7 4.50 0.65 0.048 11. LP ( 2) O 2 33. RY ( 2) S 1 0.51 1.12 0.021 11. LP ( 2) O 2 36. RY ( 5) S 1 4.57 1.12 0.064 12. LP ( 1) O 4 26. BD*( 1) S 1- O 2 1.59 0.71 0.030 12. LP ( 1) O 4 29. BD*( 1) S 1- O 7 3.17 0.91 0.048 12. LP ( 1) O 4 36. RY ( 5) S 1 1.02 1.38 0.034 13. LP ( 2) O 4 26. BD*( 1) S 1- O 2 4.59 0.46 0.041 13. LP ( 2) O 4 28. BD*( 1) S 1- O 6 8.86 0.67 0.069 13. LP ( 2) O 4 29. BD*( 1) S 1- O 7 1.66 0.65 0.029 13. LP ( 2) O 4 34. RY ( 3) S 1 1.41 1.21 0.037 13. LP ( 2) O 4 35. RY ( 4) S 1 1.43 1.19 0.037 13. LP ( 2) O 4 36. RY ( 5) S 1 1.44 1.13 0.036 14. LP ( 1) O 6 29. BD*( 1) S 1- O 7 1.79 0.96 0.037 14. LP ( 1) O 6 37. RY ( 6) S 1 1.74 1.22 0.041 14. LP ( 1) O 6 38. RY ( 7) S 1 1.54 1.35 0.041 15. LP ( 2) O 6 26. BD*( 1) S 1- O 2 8.26 0.39 0.051 15. LP ( 2) O 6 27. BD*( 1) S 1- O 4 10.88 0.37 0.057 15. LP ( 2) O 6 29. BD*( 1) S 1- O 7 21.63 0.58 0.100 15. LP ( 2) O 6 32. RY ( 1) S 1 10.30 1.15 0.097 15. LP ( 2) O 6 34. RY ( 3) S 1 2.64 1.14 0.049 15. LP ( 2) O 6 36. RY ( 5) S 1 3.08 1.06 0.051 15. LP ( 2) O 6 37. RY ( 6) S 1 0.87 0.85 0.024 15. LP ( 2) O 6 70. RY ( 7) O 6 0.72 2.18 0.035 16. LP ( 3) O 6 26. BD*( 1) S 1- O 2 22.01 0.39 0.083 16. LP ( 3) O 6 27. BD*( 1) S 1- O 4 22.77 0.37 0.082 16. LP ( 3) O 6 33. RY ( 2) S 1 7.67 1.05 0.080 16. LP ( 3) O 6 35. RY ( 4) S 1 10.09 1.12 0.095 16. LP ( 3) O 6 39. RY ( 8) S 1 0.52 0.91 0.019 16. LP ( 3) O 6 73. RY (10) O 6 0.82 2.33 0.039 17. LP ( 1) O 7 28. BD*( 1) S 1- O 6 1.95 0.98 0.039 17. LP ( 1) O 7 37. RY ( 6) S 1 2.58 1.23 0.050 17. LP ( 1) O 7 38. RY ( 7) S 1 0.70 1.36 0.028 18. LP ( 2) O 7 26. BD*( 1) S 1- O 2 4.04 0.40 0.036 18. LP ( 2) O 7 27. BD*( 1) S 1- O 4 16.98 0.38 0.072 18. LP ( 2) O 7 28. BD*( 1) S 1- O 6 19.20 0.61 0.096 18. LP ( 2) O 7 32. RY ( 1) S 1 6.34 1.16 0.077 18. LP ( 2) O 7 34. RY ( 3) S 1 4.64 1.15 0.065 18. LP ( 2) O 7 36. RY ( 5) S 1 3.22 1.06 0.052 18. LP ( 2) O 7 37. RY ( 6) S 1 0.57 0.86 0.020 18. LP ( 2) O 7 78. RY ( 5) O 7 0.70 2.52 0.037 19. LP ( 3) O 7 26. BD*( 1) S 1- O 2 28.08 0.40 0.094 19. LP ( 3) O 7 27. BD*( 1) S 1- O 4 15.28 0.38 0.068 19. LP ( 3) O 7 28. BD*( 1) S 1- O 6 1.07 0.61 0.023 19. LP ( 3) O 7 32. RY ( 1) S 1 0.52 1.16 0.022 19. LP ( 3) O 7 33. RY ( 2) S 1 3.68 1.06 0.056 19. LP ( 3) O 7 35. RY ( 4) S 1 11.39 1.13 0.101 19. LP ( 3) O 7 81. RY ( 8) O 7 1.04 2.28 0.043 20. BD ( 1) S 1- O 2 26. BD*( 1) S 1- O 2 1.03 0.87 0.027 20. BD ( 1) S 1- O 2 27. BD*( 1) S 1- O 4 3.04 0.86 0.046 20. BD ( 1) S 1- O 2 28. BD*( 1) S 1- O 6 3.21 1.08 0.053 20. BD ( 1) S 1- O 2 29. BD*( 1) S 1- O 7 3.03 1.07 0.051 20. BD ( 1) S 1- O 2 31. BD*( 1) O 4- H 5 0.77 1.16 0.027 20. BD ( 1) S 1- O 2 32. RY ( 1) S 1 0.77 1.64 0.032 20. BD ( 1) S 1- O 2 33. RY ( 2) S 1 0.68 1.54 0.029 21. BD ( 1) S 1- O 4 26. BD*( 1) S 1- O 2 4.30 0.85 0.054 21. BD ( 1) S 1- O 4 27. BD*( 1) S 1- O 4 1.27 0.84 0.029 21. BD ( 1) S 1- O 4 28. BD*( 1) S 1- O 6 2.95 1.06 0.050 21. BD ( 1) S 1- O 4 29. BD*( 1) S 1- O 7 3.31 1.05 0.053 21. BD ( 1) S 1- O 4 32. RY ( 1) S 1 0.84 1.62 0.033 21. BD ( 1) S 1- O 4 33. RY ( 2) S 1 0.81 1.52 0.031 22. BD ( 1) S 1- O 6 26. BD*( 1) S 1- O 2 2.78 0.96 0.046 22. BD ( 1) S 1- O 6 27. BD*( 1) S 1- O 4 3.76 0.95 0.053 22. BD ( 1) S 1- O 6 29. BD*( 1) S 1- O 7 2.45 1.16 0.048 22. BD ( 1) S 1- O 6 30. BD*( 1) O 2- H 3 0.81 1.25 0.028 22. BD ( 1) S 1- O 6 34. RY ( 3) S 1 0.53 1.72 0.027 23. BD ( 1) S 1- O 7 26. BD*( 1) S 1- O 2 4.22 0.96 0.057 23. BD ( 1) S 1- O 7 27. BD*( 1) S 1- O 4 5.14 0.94 0.062 23. BD ( 1) S 1- O 7 28. BD*( 1) S 1- O 6 2.12 1.17 0.044 23. BD ( 1) S 1- O 7 34. RY ( 3) S 1 0.52 1.71 0.027 24. BD ( 1) O 2- H 3 28. BD*( 1) S 1- O 6 2.99 1.05 0.050 24. BD ( 1) O 2- H 3 29. BD*( 1) S 1- O 7 0.61 1.03 0.022 25. BD ( 1) O 4- H 5 26. BD*( 1) S 1- O 2 1.78 0.84 0.034 25. BD ( 1) O 4- H 5 29. BD*( 1) S 1- O 7 1.00 1.03 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2O4S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -87.60086 2. CR ( 2) S 1 1.99999 -9.79081 3. CR ( 3) S 1 1.99998 -6.17068 4. CR ( 4) S 1 1.99998 -6.16964 5. CR ( 5) S 1 1.99998 -6.16932 6. CR ( 1) O 2 2.00000 -19.23733 7. CR ( 1) O 4 2.00000 -19.23239 8. CR ( 1) O 6 2.00000 -19.18054 9. CR ( 1) O 7 2.00000 -19.18313 10. LP ( 1) O 2 1.97510 -0.63718 29(v),28(v),35(v),34(v) 11. LP ( 2) O 2 1.92739 -0.38178 27(v),36(v),29(v),33(v) 12. LP ( 1) O 4 1.97625 -0.63853 29(v),26(v),36(v) 13. LP ( 2) O 4 1.93701 -0.38256 28(v),26(v),29(v),36(v) 35(v),34(v) 14. LP ( 1) O 6 1.97962 -0.68469 29(v),37(v),38(v) 15. LP ( 2) O 6 1.78209 -0.31267 29(v),27(v),32(v),26(v) 36(v),34(v),37(v),70(g) 16. LP ( 3) O 6 1.76177 -0.31419 27(v),26(v),35(v),33(v) 73(g),39(v) 17. LP ( 1) O 7 1.97937 -0.69615 37(v),28(v),38(v) 18. LP ( 2) O 7 1.80280 -0.32133 28(v),27(v),32(v),34(v) 26(v),36(v),78(g),37(v) 19. LP ( 3) O 7 1.77366 -0.32305 26(v),27(v),35(v),33(v) 28(v),81(g),32(v) 20. BD ( 1) S 1- O 2 1.97608 -0.79907 28(g),27(g),29(g),26(g) 31(v),32(g),33(g) 21. BD ( 1) S 1- O 4 1.97535 -0.77904 26(g),29(g),28(g),27(g) 32(g),33(g) 22. BD ( 1) S 1- O 6 1.97781 -0.88894 27(g),26(g),29(g),30(v) 34(g) 23. BD ( 1) S 1- O 7 1.97579 -0.88125 27(g),26(g),28(g),34(g) 24. BD ( 1) O 2- H 3 1.98602 -0.76419 28(v),29(v) 25. BD ( 1) O 4- H 5 1.98615 -0.76134 26(v),29(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) S 1- O 2 0.29190 0.07573 27. BD*( 1) S 1- O 4 0.31570 0.05993 28. BD*( 1) S 1- O 6 0.15020 0.28444 29. BD*( 1) S 1- O 7 0.16743 0.27068 30. BD*( 1) O 2- H 3 0.00753 0.36271 31. BD*( 1) O 4- H 5 0.00669 0.36399 32. RY ( 1) S 1 0.07956 0.83854 33. RY ( 2) S 1 0.07675 0.73919 34. RY ( 3) S 1 0.05163 0.82850 35. RY ( 4) S 1 0.03530 0.80585 36. RY ( 5) S 1 0.01866 0.74309 37. RY ( 6) S 1 0.00746 0.53885 38. RY ( 7) S 1 0.00336 0.66150 39. RY ( 8) S 1 0.00071 0.59742 40. RY ( 9) S 1 0.00030 0.78713 41. RY (10) S 1 0.00017 3.02156 42. RY ( 1) O 2 0.00235 1.57489 43. RY ( 2) O 2 0.00108 1.19784 44. RY ( 3) O 2 0.00058 0.98234 45. RY ( 4) O 2 0.00014 1.74135 46. RY ( 5) O 2 0.00007 1.42855 47. RY ( 6) O 2 0.00005 1.88085 48. RY ( 7) O 2 0.00004 1.63211 49. RY ( 8) O 2 0.00001 1.84347 50. RY ( 9) O 2 0.00001 3.11602 51. RY (10) O 2 0.00000 2.46173 52. RY ( 1) H 3 0.00050 0.62183 53. RY ( 1) O 4 0.00206 1.61344 54. RY ( 2) O 4 0.00077 1.22709 55. RY ( 3) O 4 0.00056 1.12021 56. RY ( 4) O 4 0.00012 1.63592 57. RY ( 5) O 4 0.00011 1.75123 58. RY ( 6) O 4 0.00005 1.37885 59. RY ( 7) O 4 0.00004 1.61286 60. RY ( 8) O 4 0.00002 1.82536 61. RY ( 9) O 4 0.00001 3.30888 62. RY (10) O 4 0.00000 2.43718 63. RY ( 1) H 5 0.00073 0.62207 64. RY ( 1) O 6 0.00124 1.77426 65. RY ( 2) O 6 0.00098 1.06396 66. RY ( 3) O 6 0.00045 1.13131 67. RY ( 4) O 6 0.00010 1.84120 68. RY ( 5) O 6 0.00007 1.90187 69. RY ( 6) O 6 0.00005 1.90891 70. RY ( 7) O 6 0.00003 1.86464 71. RY ( 8) O 6 0.00002 2.41727 72. RY ( 9) O 6 0.00001 2.46612 73. RY (10) O 6 0.00000 2.01270 74. RY ( 1) O 7 0.00106 1.87167 75. RY ( 2) O 7 0.00054 1.07058 76. RY ( 3) O 7 0.00033 1.13303 77. RY ( 4) O 7 0.00009 1.67249 78. RY ( 5) O 7 0.00007 2.19417 79. RY ( 6) O 7 0.00005 1.74995 80. RY ( 7) O 7 0.00004 1.76726 81. RY ( 8) O 7 0.00002 1.96037 82. RY ( 9) O 7 0.00001 2.30440 83. RY (10) O 7 0.00000 2.59401 ------------------------------- Total Lewis 48.77218 ( 97.5444%) Valence non-Lewis 0.93945 ( 1.8789%) Rydberg non-Lewis 0.28838 ( 0.5768%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 2 6 3 7 3 END BOND S 1 2 S 1 4 S 1 6 S 1 7 S 2 3 S 4 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1270677 words of 99967161 available 0 candidate reference structure(s) calculated by SR LEWIS Possible hypervalency at atom 1; restart with full density matrix 8 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 17 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.55 kcal/mol for reference 2 Reference 1: rho*=1.22782, f(w)=0.78496 converged after 37 iterations Reference 2: rho*=1.68721, f(w)=0.78595 converged after 44 iterations Multi-ref( 2): D(W)=0.02570, F(W)=0.03735 converged after 230 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.71186 1.22782 0.07448 0.78496 0.89682 0.89682 2 0.28814 1.68721 0.11118 0.78595 0.90957 0.90957 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 0 1 0 1 1 2. O 1 2 1 0 0 0 0 3. H 0 1 0 0 0 0 0 4. O 1 0 0 2 1 0 0 5. H 0 0 0 1 0 0 0 6. O 1 0 0 0 0 3 0 7. O 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 44.62 2*(2) 13.36 S 1- O 6, ( S 1- O 7), ( O 6), O 7 3 (3) 8.61 ( S 1- O 2), S 1- O 6, O 2, ( O 6) 4 (3) 8.27 ( S 1- O 4), S 1- O 6, O 4, ( O 6) 5 (2) 5.08 ( S 1- O 4), S 1- O 7, O 4, ( O 7) 6 (3) 4.82 ( S 1- O 6), S 1- O 7, O 6, ( O 7) 7 (2) 4.50 ( S 1- O 2), S 1- O 7, O 2, ( O 7) 8 1.84 ( S 1- O 4), S 1- O 6, S 1- O 6, ( S 1- O 7), O 4, ( O 6), ( O 6), O 7 9 (2) 1.45 S 1- O 2, ( S 1- O 7), ( O 2), O 7 10 1.38 ( S 1- O 2), S 1- O 6, S 1- O 6, ( S 1- O 7), O 2, ( O 6), ( O 6), O 7 11 1.29 S 1- O 2, ( S 1- O 4), ( O 2), O 4 12 (2) 1.11 S 1- O 4, ( S 1- O 7), ( O 4), O 7 13 (2) 0.74 ( S 1- O 2), S 1- O 4, O 2, ( O 4) 14 0.59 S 1- O 4, ( S 1- O 6), ( O 4), O 6 15 0.25 S 1- O 2, ( S 1- O 4), S 1- O 6, ( S 1- O 7), ( O 2), O 4, ( O 6), O 7 16 0.21 ( S 1- O 2), S 1- O 4, S 1- O 6, ( S 1- O 7), O 2, ( O 4), ( O 6), O 7 17 0.19 ( S 1- O 4), ( S 1- O 7), S 1, O 4, ( O 6), O 7 18 0.18 ( S 1- O 2), ( S 1- O 7), S 1, O 2, ( O 6), O 7 19 0.14 S 1- O 2, ( S 1- O 6), ( O 2), O 6 20 0.14 ( S 1- O 4), ( S 1- O 7), S 1, O 7 21 0.13 ( S 1- O 2), ( S 1- O 7), S 1, O 7 22 0.12 S 1- O 2, ( S 1- O 6), ( O 2- H 3), O 6 23 0.11 ( S 1- O 2), S 1- O 4, ( O 4- H 5), O 2 24-36 0.88 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0148 0.8700 0.0000 0.8526 0.0000 1.3100 0.9377 c --- 0.5043 0.0000 0.4965 0.0000 0.6802 0.4528 i --- 0.3657 0.0000 0.3561 0.0000 0.6297 0.4849 2. O t 0.8700 2.1284 0.9985 0.0000 0.0000 0.0000 0.0000 c 0.5043 --- 0.4728 0.0000 0.0000 0.0000 0.0000 i 0.3657 --- 0.5258 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.4728 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5258 --- 0.0000 0.0000 0.0000 0.0000 4. O t 0.8526 0.0000 0.0000 2.1451 0.9989 0.0000 0.0000 c 0.4965 0.0000 0.0000 --- 0.4743 0.0000 0.0000 i 0.3561 0.0000 0.0000 --- 0.5246 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9989 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.4743 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5246 --- 0.0000 0.0000 6. O t 1.3100 0.0000 0.0000 0.0000 0.0000 2.6841 0.0000 c 0.6802 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.6297 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. O t 0.9377 0.0000 0.0000 0.0000 0.0000 0.0000 3.0598 c 0.4528 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.4849 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.9703 2.1338 1.8365 2. O 1.8686 0.9771 0.8915 3. H 0.9985 0.4728 0.5258 4. O 1.8515 0.9708 0.8807 5. H 0.9989 0.4743 0.5246 6. O 1.3100 0.6802 0.6297 7. O 0.9377 0.4528 0.4849 $NRTSTR STR ! Wgt = 44.62% LONE 2 2 4 2 6 3 7 3 END BOND S 1 2 S 1 4 S 1 6 S 1 7 S 2 3 S 4 5 END END STR ! Wgt = 13.36% LONE 2 2 4 2 6 2 7 4 END BOND S 1 2 S 1 4 D 1 6 S 2 3 S 4 5 END END $END Maximum scratch memory used by NBO was 1506076 words Maximum scratch memory used by G09NBO was 43401 words Read Unf file /scratch/webmo-13362/112353/Gau-17931.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H2O4S sulfuric acid NAtoms= 7 NBasis= 83 NBsUse= 83 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -700.200983462 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\H2O4S1\BESSELMAN\24-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ H2O4S sulfuric acid\\0,1\S\O,1,1.615826826\H,2,0.976485874,1,108.66263 45\O,1,1.637686863,2,97.75909045,3,-74.11466698,0\H,4,0.976381792,1,10 6.8340396,2,147.0687529,0\O,1,1.441791741,2,105.9387212,3,172.2543487, 0\O,1,1.455078535,2,110.3877279,3,37.34270363,0\\Version=EM64L-G09RevD .01\State=1-A\HF=-700.2009835\RMSD=4.485e-09\Dipole=1.1561323,0.645282 3,0.253251\Quadrupole=-1.5994064,-1.3333504,2.9327569,1.8414081,1.1170 805,-2.8911063\PG=C01 [X(H2O4S1)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 39.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 14:05:27 2017.