Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513727/Gau-15549.inp" -scrdir="/scratch/webmo-13362/513727/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15550. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Aug-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------- DMSO C2H6OS ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.83778 B2 1.83778 B3 1.09267 B4 1.09443 B5 1.09408 B6 1.51137 B7 1.09267 B8 1.09408 B9 1.09443 A1 95.79179 A2 106.98778 A3 109.96537 A4 109.51323 A5 107.52171 A6 106.98778 A7 109.51323 A8 109.96537 D1 177.40899 D2 -63.39644 D3 58.79133 D4 110.44811 D5 -177.40899 D6 -58.79133 D7 63.39644 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.837783 3 6 0 1.828401 0.000000 2.023240 4 1 0 2.040667 0.047240 3.094048 5 1 0 2.246675 -0.919749 1.602655 6 1 0 2.245909 0.882008 1.528501 7 8 0 -0.503512 1.350430 2.292806 8 1 0 -1.043921 0.047240 -0.319242 9 1 0 0.534346 0.882008 -0.365450 10 1 0 0.460647 -0.919749 -0.373696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837783 0.000000 3 C 2.727004 1.837783 0.000000 4 H 3.706708 2.396822 1.092665 0.000000 5 H 2.908950 2.439011 1.094433 1.789346 0.000000 6 H 2.856284 2.432632 1.094083 1.786029 1.803282 7 O 2.708162 1.511367 2.708162 2.968693 3.632292 8 H 1.092665 2.396822 3.706708 4.600568 3.931511 9 H 1.094083 2.432632 2.856284 3.864450 3.170464 10 H 1.094433 2.439011 2.908950 3.931511 2.663806 6 7 8 9 10 6 H 0.000000 7 O 2.891867 0.000000 8 H 3.864450 2.968693 0.000000 9 H 2.552744 2.891867 1.786029 0.000000 10 H 3.170464 3.632292 1.789346 1.803282 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257677 -0.801316 -1.363502 2 16 0 -0.257677 0.430880 0.000000 3 6 0 -0.257677 -0.801316 1.363502 4 1 0 -0.210437 -0.240847 2.300284 5 1 0 -1.177426 -1.393639 1.331903 6 1 0 0.624331 -1.442789 1.276372 7 8 0 1.092753 1.109533 0.000000 8 1 0 -0.210437 -0.240847 -2.300284 9 1 0 0.624331 -1.442789 -1.276372 10 1 0 -1.177426 -1.393639 -1.331903 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7518757 6.7164012 4.0532892 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 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 **** 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 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 **** 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 **** 8 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 **** 9 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 **** 10 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 **** There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6320338989 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 4.97D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9700019. 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) = -553.186935765 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0051 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.98512 -19.09936 -10.21397 -10.21397 -8.03218 Alpha occ. eigenvalues -- -5.99614 -5.99545 -5.98946 -0.99681 -0.78777 Alpha occ. eigenvalues -- -0.72024 -0.60411 -0.46555 -0.45675 -0.45500 Alpha occ. eigenvalues -- -0.42585 -0.39718 -0.39170 -0.35043 -0.26012 Alpha occ. eigenvalues -- -0.22241 Alpha virt. eigenvalues -- 0.04268 0.04849 0.07938 0.09665 0.12075 Alpha virt. eigenvalues -- 0.13786 0.14707 0.16198 0.17717 0.33732 Alpha virt. eigenvalues -- 0.36079 0.42673 0.43311 0.47028 0.50923 Alpha virt. eigenvalues -- 0.56105 0.56793 0.61891 0.73914 0.77487 Alpha virt. eigenvalues -- 0.79703 0.81921 0.84405 0.85035 0.88578 Alpha virt. eigenvalues -- 0.89011 0.89581 0.90581 0.92846 0.99368 Alpha virt. eigenvalues -- 1.06980 1.08671 1.15383 1.22758 1.30895 Alpha virt. eigenvalues -- 1.50116 1.64641 1.67246 1.72576 1.76156 Alpha virt. eigenvalues -- 1.86608 1.87690 2.04803 2.06749 2.09644 Alpha virt. eigenvalues -- 2.16802 2.20068 2.22424 2.23861 2.25691 Alpha virt. eigenvalues -- 2.75747 3.81192 3.91439 4.18695 4.19992 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.98512 -19.09936 -10.21397 -10.21397 -8.03218 1 1 C 1S -0.00001 -0.00002 0.70209 0.70207 -0.00006 2 2S 0.00004 -0.00014 0.03548 0.03544 0.00017 3 2PX 0.00000 -0.00001 -0.00005 -0.00001 -0.00007 4 2PY 0.00009 0.00002 0.00005 0.00015 -0.00055 5 2PZ 0.00010 0.00002 0.00024 0.00005 -0.00051 6 3S 0.00029 0.00097 -0.01091 -0.01151 0.00129 7 3PX -0.00001 0.00026 0.00004 -0.00033 0.00059 8 3PY -0.00008 0.00031 0.00025 -0.00110 0.00144 9 3PZ -0.00012 0.00044 -0.00078 -0.00061 0.00180 10 4XX -0.00002 -0.00003 -0.00646 -0.00652 0.00004 11 4YY -0.00003 -0.00000 -0.00650 -0.00660 -0.00040 12 4ZZ -0.00004 0.00002 -0.00657 -0.00663 -0.00037 13 4XY -0.00000 -0.00000 0.00001 -0.00000 -0.00000 14 4XZ -0.00000 0.00004 -0.00000 -0.00004 0.00005 15 4YZ -0.00002 0.00003 -0.00008 -0.00014 -0.00043 16 2 S 1S 0.99612 0.00002 0.00000 -0.00001 -0.27979 17 2S 0.01485 0.00002 0.00000 -0.00015 1.02261 18 2PX 0.00007 -0.00002 0.00000 -0.00002 0.00876 19 2PY -0.00007 -0.00001 0.00000 0.00000 -0.00586 20 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 21 3S -0.02422 0.00076 0.00000 -0.00031 0.07694 22 3PX -0.00001 0.00020 0.00000 0.00013 0.00177 23 3PY 0.00014 0.00007 0.00000 -0.00018 -0.00099 24 3PZ 0.00000 0.00000 -0.00047 0.00000 0.00000 25 4S 0.00308 -0.00378 0.00000 0.00671 -0.02191 26 4PX 0.00004 -0.00179 0.00000 0.00104 -0.00188 27 4PY -0.00025 0.00030 0.00000 -0.00261 0.00446 28 4PZ 0.00000 0.00000 -0.00135 0.00000 0.00000 29 5XX 0.00855 0.00013 0.00000 -0.00019 -0.01602 30 5YY 0.00850 0.00002 0.00000 -0.00026 -0.01629 31 5ZZ 0.00849 -0.00003 0.00000 -0.00018 -0.01643 32 5XY 0.00002 0.00005 0.00000 0.00009 0.00069 33 5XZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00004 0.00000 0.00000 35 3 C 1S -0.00001 -0.00002 -0.70209 0.70207 -0.00006 36 2S 0.00004 -0.00014 -0.03548 0.03544 0.00017 37 2PX 0.00000 -0.00001 0.00005 -0.00001 -0.00007 38 2PY 0.00009 0.00002 -0.00005 0.00015 -0.00055 39 2PZ -0.00010 -0.00002 0.00024 -0.00005 0.00051 40 3S 0.00029 0.00097 0.01091 -0.01151 0.00129 41 3PX -0.00001 0.00026 -0.00004 -0.00033 0.00059 42 3PY -0.00008 0.00031 -0.00025 -0.00110 0.00144 43 3PZ 0.00012 -0.00044 -0.00078 0.00061 -0.00180 44 4XX -0.00002 -0.00003 0.00646 -0.00652 0.00004 45 4YY -0.00003 -0.00000 0.00650 -0.00660 -0.00040 46 4ZZ -0.00004 0.00002 0.00657 -0.00663 -0.00037 47 4XY -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 48 4XZ 0.00000 -0.00004 -0.00000 0.00004 -0.00005 49 4YZ 0.00002 -0.00003 -0.00008 0.00014 0.00043 50 4 H 1S -0.00003 -0.00004 0.00010 -0.00004 -0.00005 51 2S -0.00021 0.00012 -0.00126 0.00198 0.00127 52 5 H 1S -0.00003 0.00002 0.00005 -0.00011 -0.00001 53 2S -0.00021 -0.00003 -0.00210 0.00127 0.00169 54 6 H 1S -0.00004 -0.00006 0.00003 -0.00001 -0.00014 55 2S -0.00020 0.00007 -0.00209 0.00133 0.00146 56 7 O 1S 0.00004 0.99281 0.00000 0.00006 -0.00032 57 2S 0.00013 0.02584 0.00000 0.00029 -0.00070 58 2PX 0.00007 -0.00084 0.00000 0.00004 -0.00010 59 2PY 0.00002 -0.00043 0.00000 -0.00002 0.00015 60 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 61 3S -0.00023 0.01159 0.00000 -0.00188 0.00280 62 3PX -0.00013 -0.00035 0.00000 0.00022 0.00182 63 3PY -0.00002 -0.00039 0.00000 0.00050 -0.00013 64 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 65 4XX -0.00008 -0.00796 0.00000 0.00015 -0.00079 66 4YY 0.00008 -0.00790 0.00000 0.00012 -0.00047 67 4ZZ 0.00013 -0.00792 0.00000 0.00018 -0.00051 68 4XY -0.00012 -0.00000 0.00000 -0.00000 -0.00008 69 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00010 0.00000 0.00000 71 8 H 1S -0.00003 -0.00004 -0.00010 -0.00004 -0.00005 72 2S -0.00021 0.00012 0.00126 0.00198 0.00127 73 9 H 1S -0.00004 -0.00006 -0.00003 -0.00001 -0.00014 74 2S -0.00020 0.00007 0.00209 0.00133 0.00146 75 10 H 1S -0.00003 0.00002 -0.00005 -0.00011 -0.00001 76 2S -0.00021 -0.00003 0.00210 0.00127 0.00169 6 7 8 9 10 O O O O O Eigenvalues -- -5.99614 -5.99545 -5.98946 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63 64 65 V V V V V Eigenvalues -- 1.76156 1.86608 1.87690 2.04803 2.06749 1 1 C 1S 0.03442 0.01173 0.00538 -0.00268 0.00805 2 2S 0.25183 0.13749 0.27205 0.06197 -0.08277 3 2PX 0.04466 0.02286 0.04801 0.05666 -0.02535 4 2PY 0.01329 0.03075 0.06079 0.01259 -0.02566 5 2PZ -0.00445 -0.00545 0.05474 0.02221 -0.00008 6 3S -1.17418 -0.50103 -0.47810 -0.01073 -0.02771 7 3PX -0.37624 -0.15402 -0.08323 0.07063 -0.15280 8 3PY -0.33552 -0.11275 -0.13635 0.08813 0.09023 9 3PZ -0.36646 -0.16229 -0.14195 0.00594 0.11213 10 4XX -0.06634 -0.12848 -0.01854 -0.11522 -0.07282 11 4YY 0.13877 0.14673 -0.04373 0.10424 0.04842 12 4ZZ -0.03501 -0.02119 0.01100 -0.02896 0.07130 13 4XY -0.09477 -0.01062 -0.06868 -0.19572 0.10561 14 4XZ -0.56868 -0.13437 -0.00957 0.13966 -0.14828 15 4YZ 0.07354 -0.00795 -0.02674 0.05940 0.35101 16 2 S 1S -0.01752 -0.00701 0.00000 0.00000 -0.01882 17 2S -0.04607 -0.01520 0.00000 0.00000 0.05777 18 2PX -0.02238 -0.00562 0.00000 0.00000 -0.01750 19 2PY -0.02778 -0.00895 0.00000 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1.90189 7 3PX -0.37933 0.01535 0.18754 -0.03903 0.00947 8 3PY 0.06529 0.05928 0.31490 -0.01058 -0.07415 9 3PZ -0.07223 0.13257 0.40459 -0.05645 0.13529 10 4XX -0.02271 0.06186 -0.11389 -0.58633 -1.36435 11 4YY -0.01351 -0.00289 -0.05462 -0.49361 -1.35721 12 4ZZ 0.00785 -0.02661 -0.01742 -0.49213 -1.31740 13 4XY 0.76086 0.03969 0.00275 0.00371 -0.00433 14 4XZ -0.08360 0.04350 0.06289 -0.00871 0.00098 15 4YZ -0.02179 -0.06935 0.06652 0.12120 0.01876 16 2 S 1S 0.00000 -0.03180 0.03425 0.14506 0.00000 17 2S 0.00000 0.09137 -0.09156 -0.69947 0.00000 18 2PX 0.00000 0.18255 0.02139 0.04048 0.00000 19 2PY 0.00000 0.10412 0.00212 0.01267 0.00000 20 2PZ -0.01028 0.00000 0.00000 0.00000 0.00633 21 3S 0.00000 -0.80700 1.31515 5.54628 0.00000 22 3PX 0.00000 -1.21669 -0.33407 -0.21558 0.00000 23 3PY 0.00000 -0.68095 -0.16296 -0.03354 0.00000 24 3PZ 0.02700 0.00000 0.00000 0.00000 0.07731 25 4S 0.00000 -1.33328 -3.12745 0.04552 0.00000 26 4PX 0.00000 -0.44274 -1.21688 0.20342 0.00000 27 4PY 0.00000 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0.00000 68 4XY 0.00000 0.90585 0.21701 0.16209 0.00000 69 4XZ 0.23439 0.00000 0.00000 0.00000 -0.00156 70 4YZ 0.21362 0.00000 0.00000 0.00000 -0.05138 71 8 H 1S -0.05664 -0.01976 -0.03479 0.08091 0.08505 72 2S 0.01623 0.08140 0.07602 -0.17031 -0.27065 73 9 H 1S 0.50808 -0.02145 -0.05033 0.08219 0.07449 74 2S -0.04277 0.07279 0.07651 -0.14081 -0.43882 75 10 H 1S -0.43690 -0.03303 0.02941 0.06423 0.07935 76 2S 0.04968 0.00062 -0.01303 -0.13433 -0.42260 76 V Eigenvalues -- 4.19992 1 1 C 1S 0.32064 2 2S -1.86619 3 2PX 0.00913 4 2PY 0.01463 5 2PZ -0.00748 6 3S -1.80073 7 3PX -0.07438 8 3PY -0.17172 9 3PZ -0.08875 10 4XX 1.20824 11 4YY 1.22209 12 4ZZ 1.23488 13 4XY 0.00124 14 4XZ -0.01169 15 4YZ 0.00295 16 2 S 1S 0.06556 17 2S -0.33623 18 2PX 0.01253 19 2PY -0.00712 20 2PZ 0.00000 21 3S 2.54953 22 3PX -0.08026 23 3PY -0.04608 24 3PZ 0.00000 25 4S 0.96754 26 4PX 0.20256 27 4PY -0.42497 28 4PZ 0.00000 29 5XX -1.18243 30 5YY -1.18910 31 5ZZ -1.15963 32 5XY -0.02784 33 5XZ 0.00000 34 5YZ 0.00000 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-0.00000 66 67 68 69 70 66 4YY 0.00198 67 4ZZ 0.00009 0.00036 68 4XY -0.00000 0.00000 0.00181 69 4XZ 0.00000 0.00000 0.00000 0.00243 70 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00062 71 8 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 73 9 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 74 2S 0.00003 0.00000 -0.00000 -0.00000 -0.00001 75 10 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00000 0.00001 0.00001 0.00000 71 72 73 74 75 71 8 H 1S 0.20835 72 2S 0.09300 0.10935 73 9 H 1S -0.00039 -0.00525 0.20773 74 2S -0.00526 -0.01490 0.09502 0.12433 75 10 H 1S -0.00038 -0.00484 -0.00039 -0.00499 0.20981 76 2S -0.00549 -0.01191 -0.00547 -0.01123 0.10169 76 76 2S 0.13731 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.67893 3 2PX 0.73174 4 2PY 0.68937 5 2PZ 0.68429 6 3S 0.70989 7 3PX 0.37650 8 3PY 0.35833 9 3PZ 0.37531 10 4XX 0.00769 11 4YY 0.00015 12 4ZZ 0.00360 13 4XY 0.01003 14 4XZ 0.00091 15 4YZ 0.00865 16 2 S 1S 1.99863 17 2S 1.98897 18 2PX 1.98963 19 2PY 1.98879 20 2PZ 1.98819 21 3S 1.42377 22 3PX 0.98913 23 3PY 0.93159 24 3PZ 0.86731 25 4S 0.35159 26 4PX 0.18421 27 4PY 0.18711 28 4PZ 0.15437 29 5XX 0.03550 30 5YY 0.00759 31 5ZZ 0.00496 32 5XY 0.04321 33 5XZ 0.04113 34 5YZ 0.07412 35 3 C 1S 1.99192 36 2S 0.67893 37 2PX 0.73174 38 2PY 0.68937 39 2PZ 0.68429 40 3S 0.70989 41 3PX 0.37650 42 3PY 0.35833 43 3PZ 0.37531 44 4XX 0.00769 45 4YY 0.00015 46 4ZZ 0.00360 47 4XY 0.01003 48 4XZ 0.00091 49 4YZ 0.00865 50 4 H 1S 0.51905 51 2S 0.28233 52 5 H 1S 0.52056 53 2S 0.30666 54 6 H 1S 0.51794 55 2S 0.28889 56 7 O 1S 1.99279 57 2S 0.91773 58 2PX 0.84204 59 2PY 0.99151 60 2PZ 0.99745 61 3S 1.05974 62 3PX 0.47181 63 3PY 0.64649 64 3PZ 0.70332 65 4XX 0.00738 66 4YY -0.00841 67 4ZZ -0.01325 68 4XY 0.00819 69 4XZ 0.00638 70 4YZ 0.00159 71 8 H 1S 0.51905 72 2S 0.28233 73 9 H 1S 0.51794 74 2S 0.28889 75 10 H 1S 0.52056 76 2S 0.30666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630919 0.023230 0.003306 0.004117 -0.000943 -0.014456 2 S 0.023230 14.924534 0.023230 -0.031547 0.006055 -0.005796 3 C 0.003306 0.023230 5.630919 0.372774 0.313929 0.343351 4 H 0.004117 -0.031547 0.372774 0.503701 -0.022620 -0.025800 5 H -0.000943 0.006055 0.313929 -0.022620 0.550491 -0.022077 6 H -0.014456 -0.005796 0.343351 -0.025800 -0.022077 0.522113 7 O -0.048931 0.341372 -0.048931 0.000973 0.001781 0.002077 8 H 0.372774 -0.031547 0.004117 -0.000074 -0.000085 -0.000056 9 H 0.343351 -0.005796 -0.014456 -0.000056 0.000446 0.007027 10 H 0.313929 0.006055 -0.000943 -0.000085 0.000236 0.000446 7 8 9 10 1 C -0.048931 0.372774 0.343351 0.313929 2 S 0.341372 -0.031547 -0.005796 0.006055 3 C -0.048931 0.004117 -0.014456 -0.000943 4 H 0.000973 -0.000074 -0.000056 -0.000085 5 H 0.001781 -0.000085 0.000446 0.000236 6 H 0.002077 -0.000056 0.007027 0.000446 7 O 8.371594 0.000973 0.002077 0.001781 8 H 0.000973 0.503701 -0.025800 -0.022620 9 H 0.002077 -0.025800 0.522113 -0.022077 10 H 0.001781 -0.022620 -0.022077 0.550491 Mulliken charges: 1 1 C -0.627296 2 S 0.750210 3 C -0.627296 4 H 0.198616 5 H 0.172787 6 H 0.193170 7 O -0.624767 8 H 0.198616 9 H 0.193170 10 H 0.172787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062722 2 S 0.750210 3 C -0.062722 7 O -0.624767 Electronic spatial extent (au): = 370.1809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4297 Y= -3.0856 Z= -0.0000 Tot= 3.9274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7680 YY= -33.8755 ZZ= -28.4862 XY= -2.2889 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3914 YY= -1.4990 ZZ= 3.8904 XY= -2.2889 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5004 YYY= -0.2511 ZZZ= -0.0000 XYY= -2.0880 XXY= -4.5202 XXZ= -0.0000 XZZ= 0.0794 YZZ= 2.2608 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.4641 YYYY= -167.5371 ZZZZ= -208.1769 XXXY= -26.1205 XXXZ= -0.0000 YYYX= -29.6081 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.8759 XXZZ= -53.5894 YYZZ= -64.8002 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -8.9225 N-N= 1.816320338989D+02 E-N=-1.670591260638D+03 KE= 5.503987021936D+02 Symmetry A' KE= 4.691954301921D+02 Symmetry A" KE= 8.120327200153D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.985118 120.979895 2 O -19.099362 29.030920 3 O -10.213973 15.881380 4 O -10.213968 15.880917 5 O -8.032180 18.510497 6 O -5.996135 17.503399 7 O -5.995446 17.514904 8 O -5.989465 17.525317 9 O -0.996808 2.662584 10 O -0.787773 1.820901 11 O -0.720236 1.381674 12 O -0.604110 2.151586 13 O -0.465551 1.066772 14 O -0.456754 1.142945 15 O -0.454996 1.362374 16 O -0.425853 1.025766 17 O -0.397179 2.073897 18 O -0.391700 1.347794 19 O -0.350431 2.024574 20 O -0.260121 2.087745 21 O -0.222405 2.223512 22 V 0.042680 1.935212 23 V 0.048493 1.734128 24 V 0.079378 1.019646 25 V 0.096653 2.362495 26 V 0.120751 0.847130 27 V 0.137860 1.235966 28 V 0.147074 1.136614 29 V 0.161976 1.010725 30 V 0.177167 1.056922 31 V 0.337316 2.150334 32 V 0.360793 2.030350 33 V 0.426726 2.310635 34 V 0.433112 2.395202 35 V 0.470285 1.860251 36 V 0.509232 1.952415 37 V 0.561046 2.056120 38 V 0.567927 1.834004 39 V 0.618912 1.926215 40 V 0.739144 2.022678 41 V 0.774872 2.248635 42 V 0.797026 2.541555 43 V 0.819213 2.322469 44 V 0.844050 2.586625 45 V 0.850350 2.562856 46 V 0.885782 2.429587 47 V 0.890108 2.667019 48 V 0.895812 2.572518 49 V 0.905813 2.541480 50 V 0.928461 2.663048 51 V 0.993676 2.831530 52 V 1.069799 3.399604 53 V 1.086710 3.405863 54 V 1.153830 3.789973 55 V 1.227581 2.399441 56 V 1.308948 2.351096 57 V 1.501157 2.664924 58 V 1.646410 2.854465 59 V 1.672458 2.888222 60 V 1.725755 2.966827 61 V 1.761556 2.951931 62 V 1.866077 2.873904 63 V 1.876897 2.870052 64 V 2.048028 3.314934 65 V 2.067486 3.413114 66 V 2.096443 3.761828 67 V 2.168021 3.708065 68 V 2.200679 3.580017 69 V 2.224242 3.622168 70 V 2.238612 3.617728 71 V 2.256906 3.638568 72 V 2.757468 5.004655 73 V 3.811921 10.506336 74 V 3.914394 12.094919 75 V 4.186953 10.229610 76 V 4.199924 10.676988 Total kinetic energy from orbitals= 5.503987021936D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513727/Gau-15550.EIn" output file "/scratch/webmo-13362/513727/Gau-15550.EOu" message file "/scratch/webmo-13362/513727/Gau-15550.EMs" fchk file "/scratch/webmo-13362/513727/Gau-15550.EFC" mat. el file "/scratch/webmo-13362/513727/Gau-15550.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513727/Gau-15550.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 29 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 29 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 29 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 74 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 74 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 74 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 87 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 10 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 18 to matrix element file. Write BOND TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 10 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 10 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 10 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 10 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 10 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 40 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 10 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 10 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 10 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 10 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 10 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 10 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 10 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 30 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 30 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 2926 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 2926 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 2926 length 2926 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 2926 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 5776 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 8778 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 76 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 5776 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 2926 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 2926 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 2926 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 2926 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: DMSO C2H6OS NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.21393 2 C 1 s Val( 2s) 1.22288 -0.28811 3 C 1 s Ryd( 3s) 0.00173 1.18917 4 C 1 s Ryd( 4s) 0.00002 4.11438 5 C 1 px Val( 2p) 1.27070 -0.12444 6 C 1 px Ryd( 3p) 0.00188 0.62076 7 C 1 py Val( 2p) 1.19577 -0.13825 8 C 1 py Ryd( 3p) 0.00130 0.61958 9 C 1 pz Val( 2p) 1.19853 -0.14313 10 C 1 pz Ryd( 3p) 0.00235 0.65566 11 C 1 dxy Ryd( 3d) 0.00148 2.12605 12 C 1 dxz Ryd( 3d) 0.00020 1.67468 13 C 1 dyz Ryd( 3d) 0.00162 2.06095 14 C 1 dx2y2 Ryd( 3d) 0.00062 1.80178 15 C 1 dz2 Ryd( 3d) 0.00111 1.98980 16 S 2 s Cor( 1s) 2.00000 -88.25153 17 S 2 s Cor( 2s) 1.99999 -8.76518 18 S 2 s Val( 3s) 1.52311 -0.50977 19 S 2 s Ryd( 4s) 0.02007 0.69167 20 S 2 s Ryd( 5s) 0.00001 3.94336 21 S 2 px Cor( 2p) 1.99998 -5.99166 22 S 2 px Val( 3p) 1.11475 -0.16071 23 S 2 px Ryd( 4p) 0.01107 0.43021 24 S 2 py Cor( 2p) 1.99999 -5.99400 25 S 2 py Val( 3p) 1.06019 -0.17077 26 S 2 py Ryd( 4p) 0.00514 0.39170 27 S 2 pz Cor( 2p) 1.99999 -5.99535 28 S 2 pz Val( 3p) 0.93351 -0.16776 29 S 2 pz Ryd( 4p) 0.00773 0.38266 30 S 2 dxy Ryd( 3d) 0.01037 0.96230 31 S 2 dxz Ryd( 3d) 0.01255 0.86812 32 S 2 dyz Ryd( 3d) 0.02265 0.98104 33 S 2 dx2y2 Ryd( 3d) 0.02157 0.94842 34 S 2 dz2 Ryd( 3d) 0.00528 0.90093 35 C 3 s Cor( 1s) 1.99999 -10.21393 36 C 3 s Val( 2s) 1.22288 -0.28811 37 C 3 s Ryd( 3s) 0.00173 1.18917 38 C 3 s Ryd( 4s) 0.00002 4.11438 39 C 3 px Val( 2p) 1.27070 -0.12444 40 C 3 px Ryd( 3p) 0.00188 0.62076 41 C 3 py Val( 2p) 1.19577 -0.13825 42 C 3 py Ryd( 3p) 0.00130 0.61958 43 C 3 pz Val( 2p) 1.19853 -0.14313 44 C 3 pz Ryd( 3p) 0.00235 0.65566 45 C 3 dxy Ryd( 3d) 0.00148 2.12605 46 C 3 dxz Ryd( 3d) 0.00020 1.67468 47 C 3 dyz Ryd( 3d) 0.00162 2.06095 48 C 3 dx2y2 Ryd( 3d) 0.00062 1.80178 49 C 3 dz2 Ryd( 3d) 0.00111 1.98980 50 H 4 s Val( 1s) 0.73912 0.08981 51 H 4 s Ryd( 2s) 0.00091 0.62543 52 H 5 s Val( 1s) 0.75392 0.06890 53 H 5 s Ryd( 2s) 0.00136 0.62946 54 H 6 s Val( 1s) 0.75010 0.08020 55 H 6 s Ryd( 2s) 0.00328 0.64219 56 O 7 s Cor( 1s) 2.00000 -19.09932 57 O 7 s Val( 2s) 1.84670 -0.74782 58 O 7 s Ryd( 3s) 0.00162 1.72114 59 O 7 s Ryd( 4s) 0.00011 3.44782 60 O 7 px Val( 2p) 1.51679 -0.25286 61 O 7 px Ryd( 3p) 0.00076 1.14289 62 O 7 py Val( 2p) 1.77816 -0.24475 63 O 7 py Ryd( 3p) 0.00181 1.14143 64 O 7 pz Val( 2p) 1.79047 -0.23950 65 O 7 pz Ryd( 3p) 0.00099 1.06472 66 O 7 dxy Ryd( 3d) 0.00522 2.16664 67 O 7 dxz Ryd( 3d) 0.00406 1.93259 68 O 7 dyz Ryd( 3d) 0.00100 1.88405 69 O 7 dx2y2 Ryd( 3d) 0.00495 2.06878 70 O 7 dz2 Ryd( 3d) 0.00166 1.98901 71 H 8 s Val( 1s) 0.73912 0.08981 72 H 8 s Ryd( 2s) 0.00091 0.62543 73 H 9 s Val( 1s) 0.75010 0.08020 74 H 9 s Ryd( 2s) 0.00328 0.64219 75 H 10 s Val( 1s) 0.75392 0.06890 76 H 10 s Ryd( 2s) 0.00136 0.62946 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.90017 1.99999 4.88788 0.01230 6.90017 S 2 1.25206 9.99995 4.63156 0.11643 14.74794 C 3 -0.90017 1.99999 4.88788 0.01230 6.90017 H 4 0.25997 0.00000 0.73912 0.00091 0.74003 H 5 0.24471 0.00000 0.75392 0.00136 0.75529 H 6 0.24661 0.00000 0.75010 0.00328 0.75339 O 7 -0.95431 2.00000 6.93212 0.02219 8.95431 H 8 0.25997 0.00000 0.73912 0.00091 0.74003 H 9 0.24661 0.00000 0.75010 0.00328 0.75339 H 10 0.24471 0.00000 0.75392 0.00136 0.75529 ==================================================================== * Total * 0.00000 15.99994 25.82573 0.17433 42.00000 Natural Population --------------------------------------------------------- Core 15.99994 ( 99.9996% of 16) Valence 25.82573 ( 99.3297% of 26) Natural Minimal Basis 41.82567 ( 99.5849% of 42) Natural Rydberg Basis 0.17433 ( 0.4151% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.22)2p( 3.67)3p( 0.01)3d( 0.01) S 2 [core]3s( 1.52)3p( 3.11)4s( 0.02)3d( 0.07)4p( 0.02) C 3 [core]2s( 1.22)2p( 3.67)3p( 0.01)3d( 0.01) H 4 1s( 0.74) H 5 1s( 0.75) H 6 1s( 0.75) O 7 [core]2s( 1.85)2p( 5.09)3d( 0.02) H 8 1s( 0.74) H 9 1s( 0.75) H 10 1s( 0.75) 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 39.87326 2.12674 8 8 0 5 3 3 2 2 1.88 41.37631 0.62369 8 10 0 3 1 3 3 2 1.87 41.55848 0.44152 8 9 0 4 1 2 4 2 1.79 41.55848 0.44152 8 9 0 4 0 2 5 3 1.87 41.55848 0.44152 8 9 0 4 1 2 6 2 1.87 41.55848 0.44152 8 9 0 4 1 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 15.99994 (100.000% of 16) Valence Lewis 25.55855 ( 98.302% of 26) ================== ============================= Total Lewis 41.55848 ( 98.949% of 42) ----------------------------------------------------- Valence non-Lewis 0.33061 ( 0.787% of 42) Rydberg non-Lewis 0.11091 ( 0.264% of 42) ================== ============================= Total non-Lewis 0.44152 ( 1.051% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 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 2. (2.00000) CR ( 1) S 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 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 2) S 2 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 4. (1.99998) CR ( 3) S 2 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 5. (1.99999) CR ( 4) S 2 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 6. (1.99999) CR ( 5) S 2 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 7. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) 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 9. (1.97677) LP ( 1) S 2 s( 53.86%)p 0.86( 46.12%)d 0.00( 0.03%) 0.0000 0.0000 0.7329 0.0371 0.0003 0.0000 -0.5509 -0.0442 0.0000 0.3942 0.0171 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0120 0.0089 10. (1.99478) LP ( 1) O 7 s( 78.15%)p 0.28( 21.84%)d 0.00( 0.01%) 0.0000 0.8840 0.0094 0.0010 0.4601 0.0051 0.0816 0.0045 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0101 0.0055 11. (1.87851) LP ( 2) O 7 s( 1.43%)p68.85( 98.31%)d 0.18( 0.26%) 0.0000 0.1192 -0.0080 0.0037 -0.3899 0.0046 0.9116 -0.0083 0.0000 0.0000 -0.0303 0.0000 0.0000 0.0412 0.0022 12. (1.79556) LP ( 3) O 7 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0050 0.0000 -0.0475 -0.0234 0.0000 0.0000 13. (1.98579) BD ( 1) C 1- S 2 ( 54.17%) 0.7360* C 1 s( 21.47%)p 3.65( 78.44%)d 0.00( 0.10%) 0.0000 0.4631 0.0127 0.0020 0.0000 0.0051 0.5783 0.0074 0.6704 -0.0191 0.0002 0.0000 0.0264 -0.0116 0.0113 ( 45.83%) 0.6770* S 2 s( 14.45%)p 5.84( 84.46%)d 0.07( 1.08%) 0.0000 0.0000 0.3787 -0.0332 -0.0014 0.0000 0.0781 0.0293 0.0000 -0.5878 0.0029 0.0000 -0.7003 0.0424 -0.0068 0.0012 0.0884 -0.0495 0.0225 14. (1.99163) BD ( 1) C 1- H 8 ( 63.08%) 0.7942* C 1 s( 25.82%)p 2.87( 74.10%)d 0.00( 0.09%) 0.0000 0.5080 -0.0081 -0.0004 0.0337 0.0014 0.4462 -0.0063 -0.7353 -0.0050 0.0012 -0.0009 -0.0241 -0.0091 0.0147 ( 36.92%) 0.6077* H 8 s(100.00%) 1.0000 0.0013 15. (1.99497) BD ( 1) C 1- H 9 ( 62.82%) 0.7926* C 1 s( 26.40%)p 2.78( 73.52%)d 0.00( 0.08%) 0.0000 0.5138 -0.0029 -0.0007 0.6886 0.0030 -0.5043 -0.0077 0.0804 -0.0120 -0.0230 0.0061 -0.0033 0.0086 -0.0137 ( 37.18%) 0.6098* H 9 s(100.00%) 1.0000 0.0063 16. (1.98970) BD ( 1) C 1- H 10 ( 62.37%) 0.7898* C 1 s( 26.28%)p 2.80( 73.63%)d 0.00( 0.09%) 0.0000 0.5126 -0.0064 -0.0006 -0.7235 -0.0053 -0.4591 -0.0092 0.0423 -0.0115 0.0225 -0.0049 -0.0023 0.0134 -0.0145 ( 37.63%) 0.6134* H 10 s(100.00%) 1.0000 0.0024 17. (1.98579) BD ( 1) S 2- C 3 ( 45.83%) 0.6770* S 2 s( 14.45%)p 5.84( 84.46%)d 0.07( 1.08%) 0.0000 0.0000 0.3787 -0.0332 -0.0014 0.0000 0.0781 0.0293 0.0000 -0.5878 0.0029 0.0000 0.7003 -0.0424 -0.0068 -0.0012 -0.0884 -0.0495 0.0225 ( 54.17%) 0.7360* C 3 s( 21.47%)p 3.65( 78.44%)d 0.00( 0.10%) 0.0000 0.4631 0.0127 0.0020 0.0000 0.0051 0.5783 0.0074 -0.6704 0.0191 0.0002 0.0000 -0.0264 -0.0116 0.0113 18. (1.98876) BD ( 1) S 2- O 7 ( 35.96%) 0.5996* S 2 s( 18.29%)p 4.41( 80.67%)d 0.06( 1.04%) 0.0000 0.0000 0.4160 -0.0990 0.0016 0.0000 0.8144 -0.0518 0.0000 0.3708 -0.0575 0.0000 0.0000 0.0000 0.0595 0.0000 0.0000 0.0656 -0.0510 ( 64.04%) 0.8003* O 7 s( 20.46%)p 3.86( 79.03%)d 0.02( 0.51%) 0.0000 0.4515 -0.0276 -0.0040 -0.7943 -0.0168 -0.3987 -0.0087 0.0000 0.0000 0.0516 0.0000 0.0000 0.0346 -0.0349 19. (1.99163) BD ( 1) C 3- H 4 ( 63.08%) 0.7942* C 3 s( 25.82%)p 2.87( 74.10%)d 0.00( 0.09%) 0.0000 0.5080 -0.0081 -0.0004 0.0337 0.0014 0.4462 -0.0063 0.7353 0.0050 0.0012 0.0009 0.0241 -0.0091 0.0147 ( 36.92%) 0.6077* H 4 s(100.00%) 1.0000 0.0013 20. (1.98970) BD ( 1) C 3- H 5 ( 62.37%) 0.7898* C 3 s( 26.28%)p 2.80( 73.63%)d 0.00( 0.09%) 0.0000 0.5126 -0.0064 -0.0006 -0.7235 -0.0053 -0.4591 -0.0092 -0.0423 0.0115 0.0225 0.0049 0.0023 0.0134 -0.0145 ( 37.63%) 0.6134* H 5 s(100.00%) 1.0000 0.0024 21. (1.99497) BD ( 1) C 3- H 6 ( 62.82%) 0.7926* C 3 s( 26.40%)p 2.78( 73.52%)d 0.00( 0.08%) 0.0000 0.5138 -0.0029 -0.0007 0.6886 0.0030 -0.5043 -0.0077 -0.0804 0.0120 -0.0230 -0.0061 0.0033 0.0086 -0.0137 ( 37.18%) 0.6098* H 6 s(100.00%) 1.0000 0.0063 ---------------- non-Lewis ---------------------------------------------------- 22. (0.12626) BD*( 1) C 1- S 2 ( 45.83%) 0.6770* C 1 s( 21.47%)p 3.65( 78.44%)d 0.00( 0.10%) 0.0000 0.4631 0.0127 0.0020 0.0000 0.0051 0.5783 0.0074 0.6704 -0.0191 0.0002 0.0000 0.0264 -0.0116 0.0113 ( 54.17%) -0.7360* S 2 s( 14.45%)p 5.84( 84.46%)d 0.07( 1.08%) 0.0000 0.0000 0.3787 -0.0332 -0.0014 0.0000 0.0781 0.0293 0.0000 -0.5878 0.0029 0.0000 -0.7003 0.0424 -0.0068 0.0012 0.0884 -0.0495 0.0225 23. (0.00591) BD*( 1) C 1- H 8 ( 36.92%) 0.6077* C 1 s( 25.82%)p 2.87( 74.10%)d 0.00( 0.09%) 0.0000 -0.5080 0.0081 0.0004 -0.0337 -0.0014 -0.4462 0.0063 0.7353 0.0050 -0.0012 0.0009 0.0241 0.0091 -0.0147 ( 63.08%) -0.7942* H 8 s(100.00%) -1.0000 -0.0013 24. (0.01316) BD*( 1) C 1- H 9 ( 37.18%) 0.6098* C 1 s( 26.40%)p 2.78( 73.52%)d 0.00( 0.08%) 0.0000 -0.5138 0.0029 0.0007 -0.6886 -0.0030 0.5043 0.0077 -0.0804 0.0120 0.0230 -0.0061 0.0033 -0.0086 0.0137 ( 62.82%) -0.7926* H 9 s(100.00%) -1.0000 -0.0063 25. (0.00838) BD*( 1) C 1- H 10 ( 37.63%) 0.6134* C 1 s( 26.28%)p 2.80( 73.63%)d 0.00( 0.09%) 0.0000 -0.5126 0.0064 0.0006 0.7235 0.0053 0.4591 0.0092 -0.0423 0.0115 -0.0225 0.0049 0.0023 -0.0134 0.0145 ( 62.37%) -0.7898* H 10 s(100.00%) -1.0000 -0.0024 26. (0.12626) BD*( 1) S 2- C 3 ( 54.17%) 0.7360* S 2 s( 14.45%)p 5.84( 84.46%)d 0.07( 1.08%) 0.0000 0.0000 -0.3787 0.0332 0.0014 0.0000 -0.0781 -0.0293 0.0000 0.5878 -0.0029 0.0000 -0.7003 0.0424 0.0068 0.0012 0.0884 0.0495 -0.0225 ( 45.83%) -0.6770* C 3 s( 21.47%)p 3.65( 78.44%)d 0.00( 0.10%) 0.0000 -0.4631 -0.0127 -0.0020 0.0000 -0.0051 -0.5783 -0.0074 0.6704 -0.0191 -0.0002 0.0000 0.0264 0.0116 -0.0113 27. (0.02320) BD*( 1) S 2- O 7 ( 64.04%) 0.8003* S 2 s( 18.29%)p 4.41( 80.67%)d 0.06( 1.04%) 0.0000 0.0000 0.4160 -0.0990 0.0016 0.0000 0.8144 -0.0518 0.0000 0.3708 -0.0575 0.0000 0.0000 0.0000 0.0595 0.0000 0.0000 0.0656 -0.0510 ( 35.96%) -0.5996* O 7 s( 20.46%)p 3.86( 79.03%)d 0.02( 0.51%) 0.0000 0.4515 -0.0276 -0.0040 -0.7943 -0.0168 -0.3987 -0.0087 0.0000 0.0000 0.0516 0.0000 0.0000 0.0346 -0.0349 28. (0.00591) BD*( 1) C 3- H 4 ( 36.92%) 0.6077* C 3 s( 25.82%)p 2.87( 74.10%)d 0.00( 0.09%) 0.0000 -0.5080 0.0081 0.0004 -0.0337 -0.0014 -0.4462 0.0063 -0.7353 -0.0050 -0.0012 -0.0009 -0.0241 0.0091 -0.0147 ( 63.08%) -0.7942* H 4 s(100.00%) -1.0000 -0.0013 29. (0.00838) BD*( 1) C 3- H 5 ( 37.63%) 0.6134* C 3 s( 26.28%)p 2.80( 73.63%)d 0.00( 0.09%) 0.0000 -0.5126 0.0064 0.0006 0.7235 0.0053 0.4591 0.0092 0.0423 -0.0115 -0.0225 -0.0049 -0.0023 -0.0134 0.0145 ( 62.37%) -0.7898* H 5 s(100.00%) -1.0000 -0.0024 30. (0.01316) BD*( 1) C 3- H 6 ( 37.18%) 0.6098* C 3 s( 26.40%)p 2.78( 73.52%)d 0.00( 0.08%) 0.0000 -0.5138 0.0029 0.0007 -0.6886 -0.0030 0.5043 0.0077 0.0804 -0.0120 0.0230 0.0061 -0.0033 -0.0086 0.0137 ( 62.82%) -0.7926* H 6 s(100.00%) -1.0000 -0.0063 31. (0.00309) RY ( 1) C 1 s( 28.15%)p 2.40( 67.55%)d 0.15( 4.30%) 0.0000 -0.0122 0.5304 0.0013 -0.0089 0.5731 -0.0102 0.0692 -0.0189 -0.5846 -0.1487 -0.1024 0.0906 -0.0467 -0.0006 32. (0.00179) RY ( 2) C 1 s( 18.79%)p 3.71( 69.66%)d 0.61( 11.54%) 0.0000 -0.0051 0.4307 -0.0488 -0.0032 -0.5043 0.0085 -0.6600 -0.0047 -0.0814 -0.2242 -0.1317 0.1039 -0.0485 -0.1862 33. (0.00073) RY ( 3) C 1 s( 2.18%)p40.15( 87.62%)d 4.67( 10.20%) 0.0000 -0.0044 0.1413 -0.0427 0.0086 -0.5916 -0.0013 0.5705 -0.0128 -0.4478 0.2145 0.1233 0.0549 -0.0448 -0.1890 34. (0.00021) RY ( 4) C 1 s( 1.37%)p 5.39( 7.40%)d66.47( 91.23%) 0.0000 -0.0007 0.1145 -0.0245 -0.0040 -0.2367 -0.0153 0.0861 0.0143 -0.1004 -0.1868 -0.2559 -0.3789 0.1889 0.7954 35. (0.00009) RY ( 5) C 1 s( 35.95%)p 0.39( 14.00%)d 1.39( 50.06%) 36. (0.00004) RY ( 6) C 1 s( 8.73%)p 4.66( 40.70%)d 5.79( 50.57%) 37. (0.00001) RY ( 7) C 1 s( 13.24%)p 0.40( 5.34%)d 6.15( 81.42%) 38. (0.00000) RY ( 8) C 1 s( 1.34%)p 1.41( 1.89%)d72.26( 96.77%) 39. (0.00000) RY ( 9) C 1 s( 14.10%)p 0.19( 2.67%)d 5.90( 83.23%) 40. (0.00000) RY (10) C 1 s( 76.18%)p 0.05( 3.49%)d 0.27( 20.33%) 41. (0.03733) RY ( 1) S 2 s( 0.00%)p 1.00( 19.70%)d 4.07( 80.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1145 0.4289 0.0000 0.5678 0.6932 0.0000 0.0000 42. (0.03505) RY ( 2) S 2 s( 19.44%)p 0.70( 13.67%)d 3.44( 66.89%) 0.0000 0.0000 0.0132 0.4407 0.0044 0.0000 0.0221 -0.3114 0.0000 -0.0878 -0.1776 0.0000 0.0000 0.0000 -0.4170 0.0000 0.0000 0.6950 -0.1095 43. (0.00401) RY ( 3) S 2 s( 1.31%)p22.39( 29.26%)d53.15( 69.44%) 0.0000 0.0000 0.0043 0.1142 -0.0036 0.0000 0.0916 -0.3873 0.0000 0.0490 0.3630 0.0000 0.0000 0.0000 -0.6257 0.0000 0.0000 -0.4841 0.2618 44. (0.00391) RY ( 4) S 2 s( 27.41%)p 0.61( 16.75%)d 2.04( 55.84%) 0.0000 0.0000 0.0251 0.5228 -0.0121 0.0000 0.0497 0.0605 0.0000 -0.0124 0.4015 0.0000 0.0000 0.0000 0.1707 0.0000 0.0000 -0.2125 -0.6957 45. (0.00226) RY ( 5) S 2 s( 24.63%)p 1.80( 44.26%)d 1.26( 31.11%) 0.0000 0.0000 0.0403 0.4936 -0.0321 0.0000 0.0951 0.6055 0.0000 0.0527 0.2532 0.0000 0.0000 0.0000 0.0149 0.0000 0.0000 0.1208 0.5443 46. (0.00096) RY ( 6) S 2 s( 0.00%)p 1.00( 1.09%)d91.06( 98.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0781 -0.0691 0.0000 0.7960 -0.5963 0.0000 0.0000 47. (0.00053) RY ( 7) S 2 s( 0.00%)p 1.00( 80.77%)d 0.24( 19.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.8987 0.0000 -0.2099 -0.3850 0.0000 0.0000 48. (0.00028) RY ( 8) S 2 s( 21.26%)p 2.71( 57.67%)d 0.99( 21.07%) 0.0000 0.0000 0.0102 0.4419 0.1311 0.0000 0.0247 0.0162 0.0000 0.0215 -0.7585 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 -0.4576 0.0360 49. (0.00000) RY ( 9) S 2 s( 8.35%)p 4.67( 38.99%)d 6.31( 52.66%) 50. (0.00000) RY (10) S 2 s( 96.56%)p 0.02( 2.12%)d 0.01( 1.32%) 51. (0.00309) RY ( 1) C 3 s( 28.15%)p 2.40( 67.55%)d 0.15( 4.30%) 0.0000 -0.0122 0.5304 0.0013 -0.0089 0.5731 -0.0102 0.0692 0.0189 0.5846 -0.1487 0.1024 -0.0906 -0.0467 -0.0006 52. (0.00179) RY ( 2) C 3 s( 18.79%)p 3.71( 69.66%)d 0.61( 11.54%) 0.0000 -0.0051 0.4307 -0.0488 -0.0032 -0.5043 0.0085 -0.6600 0.0047 0.0814 -0.2242 0.1317 -0.1039 -0.0485 -0.1862 53. (0.00073) RY ( 3) C 3 s( 2.18%)p40.15( 87.62%)d 4.67( 10.20%) 0.0000 -0.0044 0.1413 -0.0427 0.0086 -0.5916 -0.0013 0.5705 0.0128 0.4478 0.2145 -0.1233 -0.0549 -0.0448 -0.1890 54. (0.00021) RY ( 4) C 3 s( 1.37%)p 5.39( 7.40%)d66.47( 91.23%) 0.0000 -0.0007 0.1145 -0.0245 -0.0040 -0.2367 -0.0153 0.0861 -0.0143 0.1004 -0.1868 0.2559 0.3789 0.1889 0.7954 55. (0.00009) RY ( 5) C 3 s( 35.95%)p 0.39( 14.00%)d 1.39( 50.06%) 56. (0.00004) RY ( 6) C 3 s( 8.73%)p 4.66( 40.70%)d 5.79( 50.57%) 57. (0.00001) RY ( 7) C 3 s( 13.24%)p 0.40( 5.34%)d 6.15( 81.42%) 58. (0.00000) RY ( 8) C 3 s( 1.34%)p 1.41( 1.89%)d72.26( 96.77%) 59. (0.00000) RY ( 9) C 3 s( 14.10%)p 0.19( 2.67%)d 5.90( 83.23%) 60. (0.00000) RY (10) C 3 s( 76.18%)p 0.05( 3.49%)d 0.27( 20.33%) 61. (0.00091) RY ( 1) H 4 s(100.00%) -0.0013 1.0000 62. (0.00137) RY ( 1) H 5 s(100.00%) -0.0024 1.0000 63. (0.00331) RY ( 1) H 6 s(100.00%) -0.0063 1.0000 64. (0.00225) RY ( 1) O 7 s( 18.54%)p 4.37( 81.07%)d 0.02( 0.39%) 0.0000 0.0018 0.4060 -0.1434 -0.0155 -0.3222 0.0032 0.8406 0.0000 0.0000 -0.0316 0.0000 0.0000 0.0517 -0.0159 65. (0.00096) RY ( 2) O 7 s( 0.00%)p 1.00( 99.10%)d 0.01( 0.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.9955 0.0000 -0.0042 -0.0945 0.0000 0.0000 66. (0.00019) RY ( 3) O 7 s( 70.87%)p 0.29( 20.84%)d 0.12( 8.28%) 0.0000 -0.0014 0.8249 0.1684 -0.0114 0.4017 0.0011 -0.2165 0.0000 0.0000 0.2257 0.0000 0.0000 0.1031 -0.1458 67. (0.00004) RY ( 4) O 7 s( 9.23%)p 1.13( 10.41%)d 8.71( 80.36%) 68. (0.00001) RY ( 5) O 7 s( 18.26%)p 2.33( 42.53%)d 2.15( 39.21%) 69. (0.00001) RY ( 6) O 7 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 70. (0.00001) RY ( 7) O 7 s( 9.33%)p 3.63( 33.87%)d 6.09( 56.80%) 71. (0.00000) RY ( 8) O 7 s( 65.37%)p 0.13( 8.29%)d 0.40( 26.34%) 72. (0.00000) RY ( 9) O 7 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 73. (0.00000) RY (10) O 7 s( 8.37%)p 0.45( 3.80%)d10.50( 87.83%) 74. (0.00091) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 75. (0.00331) RY ( 1) H 9 s(100.00%) -0.0063 1.0000 76. (0.00137) RY ( 1) H 10 s(100.00%) -0.0024 1.0000 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 =============================================================================== 9. LP ( 1) S 2 -- -- 90.0 147.5 -- -- -- -- 11. LP ( 2) O 7 -- -- 90.0 114.4 -- -- -- -- 12. LP ( 3) O 7 -- -- 0.7 206.2 -- -- -- -- 13. BD ( 1) C 1- S 2 42.1 90.0 -- -- -- 138.5 272.9 2.0 17. BD ( 1) S 2- C 3 42.1 270.0 41.5 272.9 2.0 -- -- -- 18. BD ( 1) S 2- O 7 90.0 26.7 90.0 23.6 3.1 -- -- -- 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 9. LP ( 1) S 2 24. BD*( 1) C 1- H 9 2.09 0.89 0.039 9. LP ( 1) S 2 30. BD*( 1) C 3- H 6 2.09 0.89 0.039 10. LP ( 1) O 7 44. RY ( 4) S 2 0.81 1.32 0.029 10. LP ( 1) O 7 45. RY ( 5) S 2 0.70 1.30 0.027 11. LP ( 2) O 7 22. BD*( 1) C 1- S 2 8.33 0.38 0.051 11. LP ( 2) O 7 26. BD*( 1) S 2- C 3 8.33 0.38 0.051 11. LP ( 2) O 7 42. RY ( 2) S 2 13.58 0.93 0.100 11. LP ( 2) O 7 48. RY ( 8) S 2 1.08 1.01 0.029 12. LP ( 3) O 7 22. BD*( 1) C 1- S 2 13.95 0.38 0.065 12. LP ( 3) O 7 25. BD*( 1) C 1- H 10 0.52 0.67 0.017 12. LP ( 3) O 7 26. BD*( 1) S 2- C 3 13.95 0.38 0.065 12. LP ( 3) O 7 29. BD*( 1) C 3- H 5 0.52 0.67 0.017 12. LP ( 3) O 7 41. RY ( 1) S 2 10.17 1.02 0.091 12. LP ( 3) O 7 46. RY ( 6) S 2 1.38 1.12 0.035 12. LP ( 3) O 7 47. RY ( 7) S 2 2.26 0.79 0.038 12. LP ( 3) O 7 69. RY ( 6) O 7 0.84 2.20 0.038 13. BD ( 1) C 1- S 2 26. BD*( 1) S 2- C 3 0.53 0.67 0.017 13. BD ( 1) C 1- S 2 27. BD*( 1) S 2- O 7 1.14 0.81 0.027 13. BD ( 1) C 1- S 2 28. BD*( 1) C 3- H 4 1.48 0.98 0.034 13. BD ( 1) C 1- S 2 51. RY ( 1) C 3 0.60 1.43 0.026 13. BD ( 1) C 1- S 2 64. RY ( 1) O 7 0.74 1.93 0.034 14. BD ( 1) C 1- H 8 26. BD*( 1) S 2- C 3 1.16 0.64 0.024 14. BD ( 1) C 1- H 8 44. RY ( 4) S 2 0.73 1.19 0.026 16. BD ( 1) C 1- H 10 27. BD*( 1) S 2- O 7 1.86 0.78 0.034 17. BD ( 1) S 2- C 3 22. BD*( 1) C 1- S 2 0.53 0.67 0.017 17. BD ( 1) S 2- C 3 23. BD*( 1) C 1- H 8 1.48 0.98 0.034 17. BD ( 1) S 2- C 3 27. BD*( 1) S 2- O 7 1.14 0.81 0.027 17. BD ( 1) S 2- C 3 31. RY ( 1) C 1 0.60 1.43 0.026 17. BD ( 1) S 2- C 3 64. RY ( 1) O 7 0.74 1.93 0.034 18. BD ( 1) S 2- O 7 22. BD*( 1) C 1- S 2 1.03 0.86 0.027 18. BD ( 1) S 2- O 7 25. BD*( 1) C 1- H 10 0.65 1.15 0.024 18. BD ( 1) S 2- O 7 26. BD*( 1) S 2- C 3 1.03 0.86 0.027 18. BD ( 1) S 2- O 7 29. BD*( 1) C 3- H 5 0.65 1.15 0.024 18. BD ( 1) S 2- O 7 32. RY ( 2) C 1 0.50 1.67 0.026 18. BD ( 1) S 2- O 7 52. RY ( 2) C 3 0.50 1.67 0.026 19. BD ( 1) C 3- H 4 22. BD*( 1) C 1- S 2 1.16 0.64 0.024 19. BD ( 1) C 3- H 4 44. RY ( 4) S 2 0.73 1.19 0.026 20. BD ( 1) C 3- H 5 27. BD*( 1) S 2- O 7 1.86 0.78 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H6OS) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.21393 2. CR ( 1) S 2 2.00000 -88.25153 3. CR ( 2) S 2 1.99999 -8.76518 4. CR ( 3) S 2 1.99998 -5.99166 5. CR ( 4) S 2 1.99999 -5.99400 6. CR ( 5) S 2 1.99999 -5.99535 7. CR ( 1) C 3 1.99999 -10.21393 8. CR ( 1) O 7 2.00000 -19.09932 9. LP ( 1) S 2 1.97677 -0.45786 24(v),30(v) 10. LP ( 1) O 7 1.99478 -0.63019 44(v),45(v) 11. LP ( 2) O 7 1.87851 -0.24973 42(v),22(v),26(v),48(v) 12. LP ( 3) O 7 1.79556 -0.24142 22(v),26(v),41(v),47(v) 46(v),69(g),25(r),29(r) 13. BD ( 1) C 1- S 2 1.98579 -0.53437 28(v),27(g),64(v),51(v) 26(g) 14. BD ( 1) C 1- H 8 1.99163 -0.50453 26(v),44(v) 15. BD ( 1) C 1- H 9 1.99497 -0.50548 16. BD ( 1) C 1- H 10 1.98970 -0.51171 27(v) 17. BD ( 1) S 2- C 3 1.98579 -0.53437 23(v),27(g),64(v),31(v) 22(g) 18. BD ( 1) S 2- O 7 1.98876 -0.72886 22(g),26(g),25(v),29(v) 32(v),52(v) 19. BD ( 1) C 3- H 4 1.99163 -0.50453 22(v),44(v) 20. BD ( 1) C 3- H 5 1.98970 -0.51171 27(v) 21. BD ( 1) C 3- H 6 1.99497 -0.50548 ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- S 2 0.12626 0.13508 23. BD*( 1) C 1- H 8 0.00591 0.44243 24. BD*( 1) C 1- H 9 0.01316 0.43412 25. BD*( 1) C 1- H 10 0.00838 0.42581 26. BD*( 1) S 2- C 3 0.12626 0.13508 27. BD*( 1) S 2- O 7 0.02320 0.27129 28. BD*( 1) C 3- H 4 0.00591 0.44243 29. BD*( 1) C 3- H 5 0.00838 0.42581 30. BD*( 1) C 3- H 6 0.01316 0.43412 31. RY ( 1) C 1 0.00309 0.89429 32. RY ( 2) C 1 0.00179 0.93882 33. RY ( 3) C 1 0.00073 0.79609 34. RY ( 4) C 1 0.00021 1.84618 35. RY ( 5) C 1 0.00009 1.59883 36. RY ( 6) C 1 0.00004 1.24539 37. RY ( 7) C 1 0.00001 2.10423 38. RY ( 8) C 1 0.00000 1.83881 39. RY ( 9) C 1 0.00000 2.22599 40. RY (10) C 1 0.00000 3.34831 41. RY ( 1) S 2 0.03733 0.77825 42. RY ( 2) S 2 0.03505 0.67703 43. RY ( 3) S 2 0.00401 0.80944 44. RY ( 4) S 2 0.00391 0.68643 45. RY ( 5) S 2 0.00226 0.67448 46. RY ( 6) S 2 0.00096 0.87605 47. RY ( 7) S 2 0.00053 0.54741 48. RY ( 8) S 2 0.00028 0.75537 49. RY ( 9) S 2 0.00000 0.77859 50. RY (10) S 2 0.00000 3.82961 51. RY ( 1) C 3 0.00309 0.89429 52. RY ( 2) C 3 0.00179 0.93882 53. RY ( 3) C 3 0.00073 0.79609 54. RY ( 4) C 3 0.00021 1.84618 55. RY ( 5) C 3 0.00009 1.59883 56. RY ( 6) C 3 0.00004 1.24539 57. RY ( 7) C 3 0.00001 2.10423 58. RY ( 8) C 3 0.00000 1.83881 59. RY ( 9) C 3 0.00000 2.22599 60. RY (10) C 3 0.00000 3.34831 61. RY ( 1) H 4 0.00091 0.62467 62. RY ( 1) H 5 0.00137 0.62804 63. RY ( 1) H 6 0.00331 0.63851 64. RY ( 1) O 7 0.00225 1.39591 65. RY ( 2) O 7 0.00096 1.06269 66. RY ( 3) O 7 0.00019 1.91091 67. RY ( 4) O 7 0.00004 1.96474 68. RY ( 5) O 7 0.00001 1.53002 69. RY ( 6) O 7 0.00001 1.95537 70. RY ( 7) O 7 0.00001 1.76885 71. RY ( 8) O 7 0.00000 2.96597 72. RY ( 9) O 7 0.00000 1.86523 73. RY (10) O 7 0.00000 2.14071 74. RY ( 1) H 8 0.00091 0.62467 75. RY ( 1) H 9 0.00331 0.63851 76. RY ( 1) H 10 0.00137 0.62804 ------------------------------- Total Lewis 41.55848 ( 98.9488%) Valence non-Lewis 0.33061 ( 0.7872%) Rydberg non-Lewis 0.11091 ( 0.2641%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 7 3 END BOND S 1 2 S 1 8 S 1 9 S 1 10 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.07630593 1 1 0 14 0 1.000 1.000 2 9/15 0.07039973 9 19 0 0 0 0.267 0.118 QPNRT(9/15): D(0)=0.07630593; D(w)=0.07039973; dbmax=0.267; dbrms=0.118 Timing(sec): search=0.11; Gram matrix=0.01; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 1 1 1 2. S 1 1 1 0 0 0 1 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 7. O 0 1 0 0 0 0 3 0 0 0 8. H 1 0 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 65.65 2 13.67 ( S 2- C 3), S 2- O 7, C 3, ( O 7) 3 13.67 ( C 1- S 2), S 2- O 7, C 1, ( O 7) 4 1.64 ( C 1- S 2), ( S 2- O 7), S 2, O 7 5 1.64 ( S 2- C 3), ( S 2- O 7), S 2, O 7 6 1.58 ( C 1- S 2), S 2- O 7, C 1, ( O 7) 7 1.58 ( S 2- C 3), S 2- O 7, C 3, ( O 7) 8 0.28 S 2- C 3, ( S 2- O 7), ( C 3- H 5), O 7 9 0.28 C 1- S 2, ( C 1- H 10), ( S 2- O 7), O 7 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1525 0.8339 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 1.0000 c --- 0.7607 0.0000 0.0000 0.0000 0.0000 0.0000 0.7385 0.7435 i --- 0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 0.2615 0.2565 2. S t 0.8339 1.0328 0.8339 0.0000 0.0000 0.0000 1.2667 0.0000 0.0000 c 0.7607 --- 0.7607 0.0000 0.0000 0.0000 0.7694 0.0000 0.0000 i 0.0732 --- 0.0732 0.0000 0.0000 0.0000 0.4973 0.0000 0.0000 3. C t 0.0000 0.8339 0.1525 1.0000 0.9972 1.0000 0.0000 0.0000 0.0000 c 0.0000 0.7607 --- 0.7385 0.7503 0.7435 0.0000 0.0000 0.0000 i 0.0000 0.0732 --- 0.2615 0.2468 0.2565 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7385 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2615 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7503 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2468 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7435 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2565 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. O t 0.0000 1.2667 0.0000 0.0000 0.0000 0.0000 2.7333 0.0000 0.0000 c 0.0000 0.7694 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.4973 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9972 c 0.7503 i 0.2468 2. S t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. H t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. O t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8311 2.9931 0.8380 7.9672 2. S 2.9345 2.2909 0.6436 7.9345 3. C 3.8311 2.9931 0.8380 7.9672 4. H 1.0000 0.7385 0.2615 2.0000 5. H 0.9972 0.7503 0.2468 1.9943 6. H 1.0000 0.7435 0.2565 2.0000 7. O 1.2667 0.7694 0.4973 8.0000 8. H 1.0000 0.7385 0.2615 2.0000 9. H 1.0000 0.7435 0.2565 2.0000 10. H 0.9972 0.7503 0.2468 1.9943 $NRTSTR STR ! Wgt=65.65%; rhoNL=0.44152; D(0)=0.07631 LONE 2 1 7 3 END BOND S 1 2 S 1 8 S 1 9 S 1 10 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=13.67%; rhoNL=1.17007; D(0)=0.12413 LONE 2 1 3 1 7 2 END BOND S 1 2 S 1 8 S 1 9 S 1 10 D 2 7 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=13.67%; rhoNL=1.17007; D(0)=0.12413 LONE 1 1 2 1 7 2 END BOND S 1 8 S 1 9 S 1 10 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.64%; rhoNL=2.14032; D(0)=0.16785 LONE 2 2 7 4 END BOND S 1 8 S 1 9 S 1 10 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.64%; rhoNL=2.14032; D(0)=0.16785 LONE 2 2 7 4 END BOND S 1 2 S 1 8 S 1 9 S 1 10 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.58%; rhoNL=1.29722; D(0)=0.13070 LONE 1 1 2 1 7 2 END BOND S 1 8 S 1 9 S 1 10 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=1.58%; rhoNL=1.29722; D(0)=0.13070 LONE 2 1 3 1 7 2 END BOND S 1 2 S 1 8 S 1 9 S 1 10 D 2 7 S 3 4 S 3 5 S 3 6 END END $END NBO analysis completed in 0.56 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51748470 words (394.81 MB) Maximum scratch memory used by G16NBO was 17412 words (0.13 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513727/Gau-15550.EUF" Read unf file /scratch/webmo-13362/513727/Gau-15550.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title DMSO C2H6OS NAtoms= 10 NBasis= 76 NBsUse= 76 ICharg= 0 Multip= 1 NE= 42 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 10 LenBuf= 4000 NRI=1 N= 10 Recovered energy= -553.186935765 dipole= -0.955906771929 -1.213959670273 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C2H6O1S1\ZDANOVSKAIA\22-Aug-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\DMSO C2H6OS\\0,1\C\S,1,1.837782546\C,2,1.837782546,1,95.79179261\H ,3,1.09266538,2,106.9877764,1,177.4089921,0\H,3,1.094432847,2,109.9653 692,1,-63.39644338,0\H,3,1.094082885,2,109.5132294,1,58.79132522,0\O,2 ,1.511367288,1,107.5217122,3,110.4481088,0\H,1,1.09266538,2,106.987776 4,3,-177.4089921,0\H,1,1.094082885,2,109.5132294,3,-58.79132522,0\H,1, 1.094432847,2,109.9653692,3,63.39644338,0\\Version=ES64L-G16RevC.01\St ate=1-A'\HF=-553.1869358\RMSD=2.705e-09\Dipole=0.9006704,-0.9559068,-0 .8139354\Quadrupole=0.6868022,-1.7779485,1.0911463,1.2625436,1.9931868 ,-1.14096\PG=CS [SG(O1S1),X(C2H6)]\\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 25.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 20:22:57 2020.