Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1252. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3 +_NBO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64423 -0.26545 H -0.89109 2.16976 0.08288 H 0.89109 2.16976 0.08288 H 0. 1.54898 -1.35269 C -1.42395 -0.82212 -0.26545 H -1.43353 -1.85658 0.08288 H -2.32461 -0.31318 0.08288 H -1.34146 -0.77449 -1.35269 C 1.42395 -0.82212 -0.26545 H 2.32461 -0.31318 0.08288 H 1.43353 -1.85658 0.08288 H 1.34146 -0.77449 -1.35269 S 0. 0. 0.52118 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265448 2 1 0 -0.891086 2.169762 0.082877 3 1 0 0.891086 2.169762 0.082877 4 1 0 0.000000 1.548980 -1.352686 5 6 0 -1.423947 -0.822116 -0.265448 6 1 0 -1.433526 -1.856584 0.082877 7 1 0 -2.324612 -0.313178 0.082877 8 1 0 -1.341456 -0.774490 -1.352686 9 6 0 1.423947 -0.822116 -0.265448 10 1 0 2.324612 -0.313178 0.082877 11 1 0 1.433526 -1.856584 0.082877 12 1 0 1.341456 -0.774490 -1.352686 13 16 0 0.000000 0.000000 0.521178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782172 0.000000 4 H 1.091403 1.800068 1.800068 0.000000 5 C 2.847894 3.058857 3.798953 2.971836 0.000000 6 H 3.798953 4.062721 4.649224 3.964051 1.091580 7 H 3.058857 2.867052 4.062721 3.306402 1.091579 8 H 2.971836 3.306402 3.964052 2.682912 1.091403 9 C 2.847894 3.798953 3.058857 2.971836 2.847894 10 H 3.058857 4.062721 2.867052 3.306402 3.798953 11 H 3.798953 4.649224 4.062721 3.964051 3.058857 12 H 2.971836 3.964052 3.306402 2.682912 2.971836 13 S 1.822713 2.386212 2.386212 2.431194 1.822712 6 7 8 9 10 6 H 0.000000 7 H 1.782172 0.000000 8 H 1.800068 1.800068 0.000000 9 C 3.058857 3.798953 2.971836 0.000000 10 H 4.062721 4.649224 3.964052 1.091579 0.000000 11 H 2.867052 4.062721 3.306402 1.091580 1.782172 12 H 3.306402 3.964052 2.682912 1.091403 1.800068 13 S 2.386212 2.386212 2.431194 1.822712 2.386212 11 12 13 11 H 0.000000 12 H 1.800068 0.000000 13 S 2.386212 2.431194 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 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 0.000000 1.644233 -0.265448 2 1 0 -0.891086 2.169762 0.082877 3 1 0 0.891086 2.169762 0.082877 4 1 0 0.000000 1.548980 -1.352686 5 6 0 -1.423947 -0.822116 -0.265448 6 1 0 -1.433526 -1.856584 0.082877 7 1 0 -2.324612 -0.313178 0.082877 8 1 0 -1.341456 -0.774490 -1.352686 9 6 0 1.423947 -0.822116 -0.265448 10 1 0 2.324612 -0.313178 0.082877 11 1 0 1.433526 -1.856584 0.082877 12 1 0 1.341456 -0.774490 -1.352686 13 16 0 0.000000 0.000000 0.521178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9067709 5.9067709 3.6661484 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9350768202 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+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= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. 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) = -517.683272988 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81208 -0.66851 -0.66214 -0.66214 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17627 -0.17627 -0.13431 -0.09932 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23368 0.25271 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45544 0.48794 0.48794 0.56395 Alpha virt. eigenvalues -- 0.58597 0.59308 0.59308 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65520 0.66938 0.71069 0.71069 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71840 0.80387 0.80387 1.09276 Alpha virt. eigenvalues -- 1.10798 1.10798 1.21618 1.24092 1.24092 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39902 1.74933 1.81891 Alpha virt. eigenvalues -- 1.81891 1.82559 1.82575 1.84392 1.84392 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91310 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15225 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16387 2.38461 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63302 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162893 0.381889 0.381889 0.376167 -0.030101 0.002098 2 H 0.381889 0.462079 -0.014791 -0.018452 -0.000572 0.000001 3 H 0.381889 -0.014791 0.462079 -0.018452 0.002098 -0.000052 4 H 0.376167 -0.018452 -0.018452 0.492240 -0.004099 0.000005 5 C -0.030101 -0.000572 0.002098 -0.004099 5.162893 0.381889 6 H 0.002098 0.000001 -0.000052 0.000005 0.381889 0.462079 7 H -0.000572 0.001494 0.000001 -0.000283 0.381889 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004022 0.376167 -0.018452 9 C -0.030101 0.002098 -0.000572 -0.004099 -0.030101 -0.000572 10 H -0.000572 0.000001 0.001494 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000572 0.001494 12 H -0.004099 0.000005 -0.000283 0.004022 -0.004099 -0.000283 13 S 0.250594 -0.030586 -0.030586 -0.032212 0.250594 -0.030586 7 8 9 10 11 12 1 C -0.000572 -0.004099 -0.030101 -0.000572 0.002098 -0.004099 2 H 0.001494 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000572 0.001494 0.000001 -0.000283 4 H -0.000283 0.004022 -0.004099 -0.000283 0.000005 0.004022 5 C 0.381889 0.376167 -0.030101 0.002098 -0.000572 -0.004099 6 H -0.014791 -0.018452 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462079 -0.018452 0.002098 -0.000052 0.000001 0.000005 8 H -0.018452 0.492240 -0.004099 0.000005 -0.000283 0.004022 9 C 0.002098 -0.004099 5.162893 0.381889 0.381889 0.376167 10 H -0.000052 0.000005 0.381889 0.462079 -0.014791 -0.018452 11 H 0.000001 -0.000283 0.381889 -0.014791 0.462079 -0.018452 12 H 0.000005 0.004022 0.376167 -0.018452 -0.018452 0.492240 13 S -0.030586 -0.032212 0.250594 -0.030586 -0.030586 -0.032212 13 1 C 0.250594 2 H -0.030586 3 H -0.030586 4 H -0.032212 5 C 0.250594 6 H -0.030586 7 H -0.030586 8 H -0.032212 9 C 0.250594 10 H -0.030586 11 H -0.030586 12 H -0.032212 13 S 14.971381 Mulliken charges: 1 1 C -0.488086 2 H 0.217170 3 H 0.217170 4 H 0.201416 5 C -0.488086 6 H 0.217170 7 H 0.217170 8 H 0.201416 9 C -0.488086 10 H 0.217170 11 H 0.217170 12 H 0.201416 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147670 5 C 0.147670 9 C 0.147670 13 S 0.556989 Electronic spatial extent (au): = 413.9815 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8893 YY= -22.8893 ZZ= -30.6372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5826 ZZ= -5.1653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0079 ZZZ= -5.4636 XYY= 0.0000 XXY= -3.0079 XXZ= 0.7836 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7836 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2185 YYYY= -194.2185 ZZZZ= -76.3868 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5830 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7395 XXZZ= -50.5200 YYZZ= -50.5200 XXYZ= 2.5830 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859350768202D+02 E-N=-1.583494277551D+03 KE= 5.151292150282D+02 Symmetry A' KE= 4.359999510353D+02 Symmetry A" KE= 7.912926399284D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 36272 in NPA, 48039 in NBO ( 268434481 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30669 2 C 1 S Val( 2S) 1.21219 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95243 4 C 1 S Ryd( 4S) 0.00002 4.06514 5 C 1 px Val( 2p) 1.31904 -0.32576 6 C 1 px Ryd( 3p) 0.00077 0.46827 7 C 1 py Val( 2p) 1.05345 -0.35266 8 C 1 py Ryd( 3p) 0.00208 0.43651 9 C 1 pz Val( 2p) 1.25254 -0.32721 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00042 2.07640 12 C 1 dxz Ryd( 3d) 0.00056 1.93128 13 C 1 dyz Ryd( 3d) 0.00099 1.82159 14 C 1 dx2y2 Ryd( 3d) 0.00106 1.91200 15 C 1 dz2 Ryd( 3d) 0.00077 2.25675 16 H 2 S Val( 1S) 0.70160 -0.09034 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00024 2.58298 19 H 2 py Ryd( 2p) 0.00017 2.24809 20 H 2 pz Ryd( 2p) 0.00008 2.16764 21 H 3 S Val( 1S) 0.70160 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00024 2.58298 24 H 3 py Ryd( 2p) 0.00017 2.24809 25 H 3 pz Ryd( 2p) 0.00008 2.16764 26 H 4 S Val( 1S) 0.71950 -0.10096 27 H 4 S Ryd( 2S) 0.00141 0.45779 28 H 4 px Ryd( 2p) 0.00003 2.11424 29 H 4 py Ryd( 2p) 0.00008 2.07219 30 H 4 pz Ryd( 2p) 0.00038 2.80435 31 C 5 S Cor( 1S) 1.99943 -10.30669 32 C 5 S Val( 2S) 1.21219 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95243 34 C 5 S Ryd( 4S) 0.00002 4.06514 35 C 5 px Val( 2p) 1.11985 -0.34594 36 C 5 px Ryd( 3p) 0.00175 0.44445 37 C 5 py Val( 2p) 1.25264 -0.33249 38 C 5 py Ryd( 3p) 0.00110 0.46033 39 C 5 pz Val( 2p) 1.25254 -0.32721 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00090 1.95310 42 C 5 dxz Ryd( 3d) 0.00088 1.84901 43 C 5 dyz Ryd( 3d) 0.00067 1.90386 44 C 5 dx2y2 Ryd( 3d) 0.00058 2.03530 45 C 5 dz2 Ryd( 3d) 0.00077 2.25675 46 H 6 S Val( 1S) 0.70160 -0.09034 47 H 6 S Ryd( 2S) 0.00058 0.44965 48 H 6 px Ryd( 2p) 0.00007 2.09093 49 H 6 py Ryd( 2p) 0.00035 2.74014 50 H 6 pz Ryd( 2p) 0.00008 2.16764 51 H 7 S Val( 1S) 0.70160 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44965 53 H 7 px Ryd( 2p) 0.00032 2.57270 54 H 7 py Ryd( 2p) 0.00010 2.25838 55 H 7 pz Ryd( 2p) 0.00008 2.16764 56 H 8 S Val( 1S) 0.71950 -0.10096 57 H 8 S Ryd( 2S) 0.00141 0.45779 58 H 8 px Ryd( 2p) 0.00006 2.08270 59 H 8 py Ryd( 2p) 0.00004 2.10373 60 H 8 pz Ryd( 2p) 0.00038 2.80435 61 C 9 S Cor( 1S) 1.99943 -10.30669 62 C 9 S Val( 2S) 1.21219 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95243 64 C 9 S Ryd( 4S) 0.00002 4.06514 65 C 9 px Val( 2p) 1.11985 -0.34594 66 C 9 px Ryd( 3p) 0.00175 0.44445 67 C 9 py Val( 2p) 1.25264 -0.33249 68 C 9 py Ryd( 3p) 0.00110 0.46033 69 C 9 pz Val( 2p) 1.25254 -0.32721 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00090 1.95310 72 C 9 dxz Ryd( 3d) 0.00088 1.84901 73 C 9 dyz Ryd( 3d) 0.00067 1.90386 74 C 9 dx2y2 Ryd( 3d) 0.00058 2.03530 75 C 9 dz2 Ryd( 3d) 0.00077 2.25675 76 H 10 S Val( 1S) 0.70160 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44965 78 H 10 px Ryd( 2p) 0.00032 2.57270 79 H 10 py Ryd( 2p) 0.00010 2.25838 80 H 10 pz Ryd( 2p) 0.00008 2.16764 81 H 11 S Val( 1S) 0.70160 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44965 83 H 11 px Ryd( 2p) 0.00007 2.09093 84 H 11 py Ryd( 2p) 0.00035 2.74014 85 H 11 pz Ryd( 2p) 0.00008 2.16764 86 H 12 S Val( 1S) 0.71950 -0.10096 87 H 12 S Ryd( 2S) 0.00141 0.45779 88 H 12 px Ryd( 2p) 0.00006 2.08270 89 H 12 py Ryd( 2p) 0.00004 2.10373 90 H 12 pz Ryd( 2p) 0.00038 2.80435 91 S 13 S Cor( 1S) 2.00000 -88.28731 92 S 13 S Cor( 2S) 1.99923 -8.86849 93 S 13 S Val( 3S) 1.54961 -0.91683 94 S 13 S Ryd( 4S) 0.00229 0.67068 95 S 13 S Ryd( 5S) 0.00001 3.65483 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96895 -0.39979 98 S 13 px Ryd( 4p) 0.00201 0.19077 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96895 -0.39979 101 S 13 py Ryd( 4p) 0.00201 0.19077 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55203 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19707 105 S 13 dxy Ryd( 3d) 0.00721 0.76520 106 S 13 dxz Ryd( 3d) 0.00688 0.74519 107 S 13 dyz Ryd( 3d) 0.00688 0.74519 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76520 109 S 13 dz2 Ryd( 3d) 0.00309 0.69975 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84551 1.99943 4.83722 0.00886 6.84551 H 2 0.29732 0.00000 0.70160 0.00107 0.70268 H 3 0.29732 0.00000 0.70160 0.00107 0.70268 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84551 1.99943 4.83722 0.00886 6.84551 H 6 0.29732 0.00000 0.70160 0.00107 0.70268 H 7 0.29732 0.00000 0.70160 0.00107 0.70268 H 8 0.27861 0.00000 0.71950 0.00189 0.72139 C 9 -0.84551 1.99943 4.83722 0.00886 6.84551 H 10 0.29732 0.00000 0.70160 0.00107 0.70268 H 11 0.29732 0.00000 0.70160 0.00107 0.70268 H 12 0.27861 0.00000 0.71950 0.00189 0.72139 S 13 0.91675 9.99896 5.03955 0.04474 15.08325 ======================================================================= * Total * 1.00000 15.99724 25.91930 0.08346 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91930 ( 99.6896% of 26) Natural Minimal Basis 41.91654 ( 99.8013% of 42) Natural Rydberg Basis 0.08346 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.63) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.63) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.72) C 9 [core]2S( 1.21)2p( 3.63) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.72) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.83524 0.16476 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83801 ( 99.377% of 26) ================== ============================ Total Lewis 41.83524 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12487 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16476 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.7069 -0.0052 -0.4000 -0.0136 -0.2731 0.0079 0.0098 0.0144 -0.0044 -0.0115 0.0059 ( 35.17%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0171 0.0142 0.0058 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.7069 -0.0052 0.4000 0.0136 0.2731 -0.0079 0.0098 0.0144 0.0044 0.0115 -0.0059 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0171 -0.0142 -0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0000 0.0000 0.0937 -0.0202 0.8473 0.0075 0.0000 0.0000 -0.0089 0.0023 -0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0000 0.0019 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3635 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0259 0.0000 0.0000 0.0620 0.0495 0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.0071 -0.0144 -0.8122 -0.0023 0.2731 -0.0079 -0.0050 0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0037 0.0219 -0.0058 6. (1.98721) BD ( 1) C 5 - H 7 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.6998 -0.0092 0.4122 -0.0113 0.2731 -0.0079 -0.0148 -0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0209 -0.0078 -0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0812 0.0175 -0.0469 0.0101 0.8473 0.0075 -0.0020 0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0016 -0.0009 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3635 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0259 0.0428 0.0537 0.0310 0.0247 -0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.6998 0.0092 0.4122 -0.0113 0.2731 -0.0079 0.0148 0.0110 0.0103 0.0028 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0209 -0.0078 -0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.0071 0.0144 -0.8122 -0.0023 0.2731 -0.0079 0.0050 -0.0034 -0.0146 -0.0143 -0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0037 0.0219 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0812 -0.0175 -0.0469 0.0101 0.8473 0.0075 0.0020 -0.0077 0.0044 -0.0012 -0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0016 -0.0009 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3635 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0259 0.0428 0.0537 -0.0310 -0.0247 0.0051 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 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 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 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 19. (1.99989) CR ( 4) S 13 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 20. (1.99993) CR ( 5) S 13 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97343) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7122 0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0000 0.0000 0.0170 0.6398 0.0019 0.1353 0.0000 0.0000 -0.2532 -0.0431 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8982 0.0000 0.0000 0.0000 0.0000 -0.4325 0.0774 0.0000 0.0000 0.0000 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0000 0.0000 0.0166 -0.2713 -0.0116 0.8558 0.0000 0.0000 0.1823 -0.1490 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.11( 25.28%)d82.06( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0000 0.0000 -0.0195 0.4714 0.0026 -0.1740 0.0000 0.0000 0.6918 -0.0037 -0.5094 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.47%)d67.19( 98.53%) 29. (0.00000) RY*( 8) C 1 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 30. (0.00000) RY*( 9) C 1 s( 23.37%)p 0.64( 14.92%)d 2.64( 61.71%) 31. (0.00001) RY*(10) C 1 s( 8.02%)p 0.85( 6.81%)d10.62( 85.17%) 32. (0.00060) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0436 -0.1385 0.1417 33. (0.00005) RY*( 2) H 2 s( 3.21%)p30.11( 96.79%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0436 -0.1385 0.1417 37. (0.00005) RY*( 2) H 3 s( 3.21%)p30.11( 96.79%) 38. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.0000 -0.1413 -0.0014 41. (0.00005) RY*( 2) H 4 s( 1.94%)p50.44( 98.06%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 -0.0147 -0.5541 -0.0085 -0.3199 0.0019 0.1353 0.0374 0.2193 0.1266 0.0216 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.4491 0.0096 0.7779 0.0000 0.0000 0.2162 -0.0387 0.0670 -0.3745 0.0000 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 -0.0144 0.2350 -0.0083 0.1357 -0.0116 0.8558 0.1290 -0.1579 -0.0911 0.0745 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.11( 25.28%)d82.06( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0169 -0.4082 0.0098 -0.2357 0.0026 -0.1740 0.0032 -0.5991 -0.3459 0.0019 -0.5094 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 49. (0.00001) RY*( 6) C 5 s( 8.31%)p 1.09( 9.03%)d 9.94( 82.65%) 50. (0.00001) RY*( 7) C 5 s( 2.16%)p 7.41( 16.01%)d37.87( 81.83%) 51. (0.00000) RY*( 8) C 5 s( 1.57%)p 0.96( 1.51%)d61.79( 96.92%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 53. (0.00001) RY*(10) C 5 s( 19.36%)p 0.75( 14.56%)d 3.41( 66.09%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1418 0.0315 0.1417 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.11( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00060) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0982 0.1070 0.1417 59. (0.00005) RY*( 2) H 7 s( 1.39%)p70.72( 98.61%) 60. (0.00004) RY*( 3) H 7 s( 2.64%)p36.84( 97.36%) 61. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 62. (0.00145) RY*( 1) H 8 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 0.1224 0.0707 -0.0014 63. (0.00005) RY*( 2) H 8 s( 1.48%)p66.65( 98.52%) 64. (0.00004) RY*( 3) H 8 s( 0.47%)p99.99( 99.53%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0329 0.0147 0.5541 -0.0085 -0.3199 0.0019 0.1353 -0.0374 -0.2193 0.1266 0.0216 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0055 0.4491 0.0096 0.7779 0.0000 0.0000 -0.2162 0.0387 0.0670 -0.3745 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1136 0.0144 -0.2350 -0.0083 0.1357 -0.0116 0.8558 -0.1290 0.1579 -0.0911 0.0745 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.11( 25.28%)d82.06( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0169 0.4082 0.0098 -0.2357 0.0026 -0.1740 -0.0032 0.5991 -0.3459 0.0019 -0.5094 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 71. (0.00001) RY*( 6) C 9 s( 8.31%)p 1.09( 9.03%)d 9.94( 82.65%) 72. (0.00001) RY*( 7) C 9 s( 2.16%)p 7.41( 16.01%)d37.87( 81.83%) 73. (0.00000) RY*( 8) C 9 s( 1.57%)p 0.96( 1.51%)d61.79( 96.92%) 74. (0.00000) RY*( 9) C 9 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.17%) 75. (0.00001) RY*(10) C 9 s( 19.36%)p 0.75( 14.56%)d 3.41( 66.09%) 76. (0.00060) RY*( 1) H 10 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0982 0.1070 0.1417 77. (0.00005) RY*( 2) H 10 s( 1.39%)p70.72( 98.61%) 78. (0.00004) RY*( 3) H 10 s( 2.64%)p36.84( 97.36%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1418 0.0315 0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.11( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9900 -0.1224 0.0707 -0.0014 85. (0.00005) RY*( 2) H 12 s( 1.48%)p66.65( 98.52%) 86. (0.00004) RY*( 3) H 12 s( 0.47%)p99.99( 99.53%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.81%)p 1.43( 34.11%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4877 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0394 0.5827 0.0000 0.0000 0.0000 0.0000 0.6488 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 -0.2065 0.0000 0.0000 0.0000 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2065 0.9746 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0847 -0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.2059 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0847 -0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2059 0.9736 0.0000 0.0000 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.44%)p 0.38( 26.89%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8380 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 -0.5182 0.0000 0.0000 0.0000 0.0000 -0.1636 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0601 -0.0643 0.0000 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0643 0.0601 0.0000 0.0000 0.0000 96. (0.00000) RY*( 9) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 97. (0.00000) RY*(10) S 13 s( 5.81%)p 6.70( 38.97%)d 9.50( 55.21%) 98. (0.00461) BD*( 1) C 1 - H 2 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.7069 0.0052 0.4000 0.0136 0.2731 -0.0079 -0.0098 -0.0144 0.0044 0.0115 -0.0059 ( 64.83%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0171 -0.0142 -0.0058 99. (0.00461) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.7069 0.0052 -0.4000 -0.0136 -0.2731 0.0079 -0.0098 -0.0144 -0.0044 -0.0115 0.0059 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0171 0.0142 0.0058 100. (0.01010) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0000 0.0000 -0.0937 0.0202 -0.8473 -0.0075 0.0000 0.0000 0.0089 -0.0023 0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0000 -0.0019 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.0000 0.0000 0.8181 -0.0064 -0.3635 -0.0098 0.0000 0.0000 0.0240 0.0265 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.8118 0.0357 0.0000 0.4039 0.0259 0.0000 0.0000 0.0620 0.0495 0.0051 102. (0.00461) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.0071 0.0144 0.8122 0.0023 -0.2731 0.0079 0.0050 -0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0037 -0.0219 0.0058 103. (0.00461) BD*( 1) C 5 - H 7 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.6998 0.0092 -0.4122 0.0113 -0.2731 0.0079 0.0148 0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0209 0.0078 0.0058 104. (0.01010) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0812 -0.0175 0.0469 -0.0101 -0.8473 -0.0075 0.0020 -0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0016 0.0009 0.0226 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.33%) 0.7165* C 5 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.7085 -0.0055 0.4091 -0.0032 0.3635 0.0098 0.0230 0.0208 0.0120 0.0133 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7031 0.0309 0.0000 -0.4059 0.0179 0.0000 -0.4039 -0.0259 0.0428 0.0537 0.0310 0.0247 -0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.6998 -0.0092 -0.4122 0.0113 -0.2731 0.0079 -0.0148 -0.0110 -0.0103 -0.0028 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0209 0.0078 0.0058 107. (0.00461) BD*( 1) C 9 - H 11 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.0071 -0.0144 0.8122 0.0023 -0.2731 0.0079 -0.0050 0.0034 0.0146 0.0143 0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0037 -0.0219 0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0812 0.0175 0.0469 -0.0101 -0.8473 -0.0075 -0.0020 0.0077 -0.0044 0.0012 0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0016 0.0009 0.0226 109. (0.02231) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.71%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 0.7085 -0.0055 -0.4091 0.0032 -0.3635 -0.0098 0.0230 0.0208 -0.0120 -0.0133 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 -0.7031 0.0309 0.0000 0.4059 -0.0179 0.0000 0.4039 0.0259 0.0428 0.0537 -0.0310 -0.0247 0.0051 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) C 1 - S 13 64.4 270.0 -- -- -- 119.0 90.0 3.4 8. BD ( 1) C 5 - S 13 64.4 30.0 -- -- -- 119.0 210.0 3.4 12. BD ( 1) C 9 - S 13 64.4 150.0 -- -- -- 119.0 330.0 3.4 21. LP ( 1) S 13 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 89. RY*( 2) S 13 0.59 1.43 0.026 1. BD ( 1) C 1 - H 2 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.59 1.43 0.026 2. BD ( 1) C 1 - H 3 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 / 90. RY*( 3) S 13 0.64 1.43 0.027 6. BD ( 1) C 5 - H 7 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /106. BD*( 1) C 9 - H 10 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 90. RY*( 3) S 13 0.64 1.43 0.027 9. BD ( 1) C 9 - H 10 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 9 - S 13 /103. BD*( 1) C 5 - H 7 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 54. RY*( 1) H 6 0.63 10.82 0.074 14. CR ( 1) C 5 / 58. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 62. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 9 / 76. RY*( 1) H 10 0.63 10.82 0.074 15. CR ( 1) C 9 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.043 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 2.32 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72255 109(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72255 105(v),89(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72708 4. BD ( 1) C 1 - S 13 1.98631 -0.83001 102(v),107(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 101(v) 6. BD ( 1) C 5 - H 7 1.98721 -0.72255 109(v),90(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72708 8. BD ( 1) C 5 - S 13 1.98631 -0.83001 99(v),106(v),101(g),109(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 105(v),90(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72255 101(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72708 12. BD ( 1) C 9 - S 13 1.98631 -0.83001 98(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30645 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30645 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30645 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28730 17. CR ( 2) S 13 1.99923 -8.86850 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17626 21. LP ( 1) S 13 1.97343 -0.75308 100(v),104(v),108(v) 22. RY*( 1) C 1 0.00237 0.91162 23. RY*( 2) C 1 0.00088 0.76703 24. RY*( 3) C 1 0.00042 0.69084 25. RY*( 4) C 1 0.00013 1.53336 26. RY*( 5) C 1 0.00005 1.37101 27. RY*( 6) C 1 0.00002 1.56573 28. RY*( 7) C 1 0.00000 2.13827 29. RY*( 8) C 1 0.00000 3.99272 30. RY*( 9) C 1 0.00000 1.52132 31. RY*( 10) C 1 0.00001 1.84210 32. RY*( 1) H 2 0.00060 0.51084 33. RY*( 2) H 2 0.00005 2.07657 34. RY*( 3) H 2 0.00004 2.09438 35. RY*( 4) H 2 0.00001 2.76136 36. RY*( 1) H 3 0.00060 0.51084 37. RY*( 2) H 3 0.00005 2.07657 38. RY*( 3) H 3 0.00004 2.09438 39. RY*( 4) H 3 0.00001 2.76136 40. RY*( 1) H 4 0.00145 0.48435 41. RY*( 2) H 4 0.00005 2.09398 42. RY*( 3) H 4 0.00003 2.11424 43. RY*( 4) H 4 0.00000 2.74953 44. RY*( 1) C 5 0.00237 0.91162 45. RY*( 2) C 5 0.00088 0.76703 46. RY*( 3) C 5 0.00042 0.69084 47. RY*( 4) C 5 0.00013 1.53336 48. RY*( 5) C 5 0.00005 1.37101 49. RY*( 6) C 5 0.00001 1.78663 50. RY*( 7) C 5 0.00001 1.76778 51. RY*( 8) C 5 0.00000 1.94117 52. RY*( 9) C 5 0.00000 3.99304 53. RY*( 10) C 5 0.00001 1.57151 54. RY*( 1) H 6 0.00060 0.51084 55. RY*( 2) H 6 0.00005 2.07657 56. RY*( 3) H 6 0.00004 2.09438 57. RY*( 4) H 6 0.00001 2.76136 58. RY*( 1) H 7 0.00060 0.51084 59. RY*( 2) H 7 0.00005 2.11303 60. RY*( 3) H 7 0.00004 2.05792 61. RY*( 4) H 7 0.00001 2.76136 62. RY*( 1) H 8 0.00145 0.48435 63. RY*( 2) H 8 0.00005 2.09883 64. RY*( 3) H 8 0.00004 2.10939 65. RY*( 4) H 8 0.00000 2.74953 66. RY*( 1) C 9 0.00237 0.91162 67. RY*( 2) C 9 0.00088 0.76703 68. RY*( 3) C 9 0.00042 0.69084 69. RY*( 4) C 9 0.00013 1.53336 70. RY*( 5) C 9 0.00005 1.37101 71. RY*( 6) C 9 0.00001 1.78663 72. RY*( 7) C 9 0.00001 1.76778 73. RY*( 8) C 9 0.00000 1.94117 74. RY*( 9) C 9 0.00000 3.99304 75. RY*( 10) C 9 0.00001 1.57151 76. RY*( 1) H 10 0.00060 0.51084 77. RY*( 2) H 10 0.00005 2.11303 78. RY*( 3) H 10 0.00004 2.05792 79. RY*( 4) H 10 0.00001 2.76136 80. RY*( 1) H 11 0.00060 0.51084 81. RY*( 2) H 11 0.00005 2.07657 82. RY*( 3) H 11 0.00004 2.09438 83. RY*( 4) H 11 0.00001 2.76136 84. RY*( 1) H 12 0.00145 0.48435 85. RY*( 2) H 12 0.00005 2.09883 86. RY*( 3) H 12 0.00004 2.10939 87. RY*( 4) H 12 0.00000 2.74953 88. RY*( 1) S 13 0.00672 0.32856 89. RY*( 2) S 13 0.00450 0.70721 90. RY*( 3) S 13 0.00450 0.70721 91. RY*( 4) S 13 0.00137 0.78725 92. RY*( 5) S 13 0.00137 0.78725 93. RY*( 6) S 13 0.00075 0.66087 94. RY*( 7) S 13 0.00012 0.18382 95. RY*( 8) S 13 0.00012 0.18382 96. RY*( 9) S 13 0.00000 3.66838 97. RY*( 10) S 13 0.00000 0.56725 98. BD*( 1) C 1 - H 2 0.00461 0.26956 99. BD*( 1) C 1 - H 3 0.00461 0.26956 100. BD*( 1) C 1 - H 4 0.01010 0.26311 101. BD*( 1) C 1 - S 13 0.02231 -0.06540 102. BD*( 1) C 5 - H 6 0.00461 0.26956 103. BD*( 1) C 5 - H 7 0.00461 0.26956 104. BD*( 1) C 5 - H 8 0.01010 0.26311 105. BD*( 1) C 5 - S 13 0.02231 -0.06540 106. BD*( 1) C 9 - H 10 0.00461 0.26956 107. BD*( 1) C 9 - H 11 0.00461 0.26956 108. BD*( 1) C 9 - H 12 0.01010 0.26311 109. BD*( 1) C 9 - S 13 0.02231 -0.06540 ------------------------------- Total Lewis 41.83524 ( 99.6077%) Valence non-Lewis 0.12487 ( 0.2973%) Rydberg non-Lewis 0.03989 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-270|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|YZ13712 |09-Feb-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral= grid=ultrafine||Title Card Required||1,1|C,0,0.,1.644233,-0.265448|H,0 ,-0.891086,2.169762,0.082877|H,0,0.891086,2.169762,0.082877|H,0,0.,1.5 4898,-1.352686|C,0,-1.423947,-0.822116,-0.265448|H,0,-1.433526,-1.8565 84,0.082877|H,0,-2.324612,-0.313178,0.082877|H,0,-1.341456,-0.77449,-1 .352686|C,0,1.423947,-0.822116,-0.265448|H,0,2.324612,-0.313178,0.0828 77|H,0,1.433526,-1.856584,0.082877|H,0,1.341456,-0.77449,-1.352686|S,0 ,0.,0.,0.521178||Version=EM64W-G09RevD.01|State=1-A1|HF=-517.683273|RM SD=8.753e-009|Dipole=0.,0.,-0.3797771|Quadrupole=1.920124,1.920124,-3. 840248,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 15:32:15 2015.