Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4540. 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 16-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2412\Desktop\3rdyearlab\project\LY_SCH33_pop_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- S(CH3)3+ population ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64413 -0.26546 H -0.89107 2.16969 0.08287 H 0.89107 2.16969 0.08287 H 0. 1.54882 -1.35269 C -1.42386 -0.82207 -0.26546 H -1.43347 -1.85653 0.08287 H -2.32454 -0.31316 0.08287 H -1.34132 -0.77441 -1.35269 C 1.42386 -0.82207 -0.26546 H 2.32454 -0.31316 0.08287 H 1.43347 -1.85653 0.08287 H 1.34132 -0.77441 -1.35269 S 0. 0. 0.5212 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644131 -0.265465 2 1 0 -0.891068 2.169692 0.082866 3 1 0 0.891068 2.169692 0.082866 4 1 0 0.000000 1.548823 -1.352687 5 6 0 -1.423859 -0.822066 -0.265465 6 1 0 -1.433475 -1.856533 0.082866 7 1 0 -2.324542 -0.313159 0.082866 8 1 0 -1.341320 -0.774411 -1.352687 9 6 0 1.423859 -0.822066 -0.265465 10 1 0 2.324542 -0.313159 0.082866 11 1 0 1.433475 -1.856533 0.082866 12 1 0 1.341320 -0.774411 -1.352687 13 16 0 0.000000 0.000000 0.521202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091581 1.782135 0.000000 4 H 1.091392 1.800081 1.800081 0.000000 5 C 2.847719 3.058728 3.798794 2.971622 0.000000 6 H 3.798794 4.062598 4.649085 3.963851 1.091581 7 H 3.058728 2.866950 4.062598 3.306249 1.091581 8 H 2.971622 3.306249 3.963851 2.682639 1.091392 9 C 2.847719 3.798794 3.058728 2.971622 2.847719 10 H 3.058728 4.062598 2.866950 3.306249 3.798794 11 H 3.798794 4.649085 4.062598 3.963851 3.058728 12 H 2.971622 3.963851 3.306249 2.682639 2.971622 13 S 1.822639 2.386149 2.386149 2.431114 1.822639 6 7 8 9 10 6 H 0.000000 7 H 1.782135 0.000000 8 H 1.800081 1.800081 0.000000 9 C 3.058728 3.798794 2.971622 0.000000 10 H 4.062598 4.649085 3.963851 1.091581 0.000000 11 H 2.866950 4.062598 3.306249 1.091581 1.782135 12 H 3.306249 3.963851 2.682639 1.091392 1.800081 13 S 2.386149 2.386149 2.431114 1.822639 2.386149 11 12 13 11 H 0.000000 12 H 1.800081 0.000000 13 S 2.386149 2.431114 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 1.644131 -0.265465 2 1 0 -0.891068 2.169692 0.082866 3 1 0 0.891068 2.169692 0.082866 4 1 0 0.000000 1.548823 -1.352687 5 6 0 -1.423859 -0.822066 -0.265465 6 1 0 -1.433475 -1.856533 0.082866 7 1 0 -2.324542 -0.313159 0.082866 8 1 0 -1.341320 -0.774411 -1.352687 9 6 0 1.423859 -0.822066 -0.265465 10 1 0 2.324542 -0.313159 0.082866 11 1 0 1.433475 -1.856533 0.082866 12 1 0 1.341320 -0.774411 -1.352687 13 16 0 0.000000 0.000000 0.521202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072295 5.9072295 3.6665614 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 185.9418115470 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683272996 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -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 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09931 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25273 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58600 0.59307 0.59307 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71072 0.71072 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39900 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91315 1.91315 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15225 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162917 0.381890 0.381890 0.376171 -0.030112 0.002099 2 H 0.381890 0.462081 -0.014792 -0.018449 -0.000573 0.000001 3 H 0.381890 -0.014792 0.462081 -0.018449 0.002099 -0.000053 4 H 0.376171 -0.018449 -0.018449 0.492236 -0.004101 0.000005 5 C -0.030112 -0.000573 0.002099 -0.004101 5.162917 0.381890 6 H 0.002099 0.000001 -0.000053 0.000005 0.381890 0.462081 7 H -0.000573 0.001494 0.000001 -0.000283 0.381890 -0.014792 8 H -0.004101 -0.000283 0.000005 0.004024 0.376171 -0.018449 9 C -0.030112 0.002099 -0.000573 -0.004101 -0.030112 -0.000573 10 H -0.000573 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000573 0.001494 12 H -0.004101 0.000005 -0.000283 0.004024 -0.004101 -0.000283 13 S 0.250602 -0.030589 -0.030589 -0.032215 0.250602 -0.030589 7 8 9 10 11 12 1 C -0.000573 -0.004101 -0.030112 -0.000573 0.002099 -0.004101 2 H 0.001494 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000573 0.001494 0.000001 -0.000283 4 H -0.000283 0.004024 -0.004101 -0.000283 0.000005 0.004024 5 C 0.381890 0.376171 -0.030112 0.002099 -0.000573 -0.004101 6 H -0.014792 -0.018449 -0.000573 0.000001 0.001494 -0.000283 7 H 0.462081 -0.018449 0.002099 -0.000053 0.000001 0.000005 8 H -0.018449 0.492236 -0.004101 0.000005 -0.000283 0.004024 9 C 0.002099 -0.004101 5.162917 0.381890 0.381890 0.376171 10 H -0.000053 0.000005 0.381890 0.462081 -0.014792 -0.018449 11 H 0.000001 -0.000283 0.381890 -0.014792 0.462081 -0.018449 12 H 0.000005 0.004024 0.376171 -0.018449 -0.018449 0.492236 13 S -0.030589 -0.032215 0.250602 -0.030589 -0.030589 -0.032215 13 1 C 0.250602 2 H -0.030589 3 H -0.030589 4 H -0.032215 5 C 0.250602 6 H -0.030589 7 H -0.030589 8 H -0.032215 9 C 0.250602 10 H -0.030589 11 H -0.030589 12 H -0.032215 13 S 14.971337 Mulliken charges: 1 1 C -0.488097 2 H 0.217168 3 H 0.217168 4 H 0.201415 5 C -0.488097 6 H 0.217168 7 H 0.217168 8 H 0.201415 9 C -0.488097 10 H 0.217168 11 H 0.217168 12 H 0.201415 13 S 0.557036 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147655 5 C 0.147655 9 C 0.147655 13 S 0.557036 Electronic spatial extent (au): = 413.9508 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8903 YY= -22.8903 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5822 ZZ= -5.1643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0072 ZZZ= -5.4632 XYY= 0.0000 XXY= -3.0072 XXZ= 0.7845 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2029 YYYY= -194.2029 ZZZZ= -76.3886 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5822 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7343 XXZZ= -50.5172 YYZZ= -50.5172 XXYZ= 2.5822 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859418115470D+02 E-N=-1.583507738985D+03 KE= 5.151295136940D+02 Symmetry A' KE= 4.360000729907D+02 Symmetry A" KE= 7.912944070335D+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: S(CH3)3+ population 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 -10.30668 2 C 1 S Val( 2S) 1.21218 -0.55114 3 C 1 S Ryd( 3S) 0.00152 0.95246 4 C 1 S Ryd( 4S) 0.00002 4.06515 5 C 1 px Val( 2p) 1.31905 -0.32577 6 C 1 px Ryd( 3p) 0.00077 0.46829 7 C 1 py Val( 2p) 1.05350 -0.35267 8 C 1 py Ryd( 3p) 0.00208 0.43652 9 C 1 pz Val( 2p) 1.25254 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42904 11 C 1 dxy Ryd( 3d) 0.00042 2.07641 12 C 1 dxz Ryd( 3d) 0.00056 1.93127 13 C 1 dyz Ryd( 3d) 0.00099 1.82165 14 C 1 dx2y2 Ryd( 3d) 0.00106 1.91198 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 2.58296 19 H 2 py Ryd( 2p) 0.00017 2.24811 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 2.58296 24 H 3 py Ryd( 2p) 0.00017 2.24811 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 0.45780 28 H 4 px Ryd( 2p) 0.00003 2.11425 29 H 4 py Ryd( 2p) 0.00008 2.07221 30 H 4 pz Ryd( 2p) 0.00038 2.80436 31 C 5 S Cor( 1S) 1.99943 -10.30668 32 C 5 S Val( 2S) 1.21218 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95246 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.11988 -0.34594 36 C 5 px Ryd( 3p) 0.00175 0.44446 37 C 5 py Val( 2p) 1.25266 -0.33249 38 C 5 py Ryd( 3p) 0.00110 0.46035 39 C 5 pz Val( 2p) 1.25254 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42904 41 C 5 dxy Ryd( 3d) 0.00090 1.95309 42 C 5 dxz Ryd( 3d) 0.00088 1.84906 43 C 5 dyz Ryd( 3d) 0.00067 1.90387 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 2.09094 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 2.57271 54 H 7 py Ryd( 2p) 0.00010 2.25836 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 0.45780 58 H 8 px Ryd( 2p) 0.00006 2.08272 59 H 8 py Ryd( 2p) 0.00004 2.10374 60 H 8 pz Ryd( 2p) 0.00038 2.80436 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21218 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95246 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.11988 -0.34594 66 C 9 px Ryd( 3p) 0.00175 0.44446 67 C 9 py Val( 2p) 1.25266 -0.33249 68 C 9 py Ryd( 3p) 0.00110 0.46035 69 C 9 pz Val( 2p) 1.25254 -0.32722 70 C 9 pz Ryd( 3p) 0.00068 0.42904 71 C 9 dxy Ryd( 3d) 0.00090 1.95309 72 C 9 dxz Ryd( 3d) 0.00088 1.84906 73 C 9 dyz Ryd( 3d) 0.00067 1.90387 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 2.57271 79 H 10 py Ryd( 2p) 0.00010 2.25836 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 2.09094 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 0.45780 88 H 12 px Ryd( 2p) 0.00006 2.08272 89 H 12 py Ryd( 2p) 0.00004 2.10374 90 H 12 pz Ryd( 2p) 0.00038 2.80436 91 S 13 S Cor( 1S) 2.00000 -88.28724 92 S 13 S Cor( 2S) 1.99923 -8.86852 93 S 13 S Val( 3S) 1.54956 -0.91682 94 S 13 S Ryd( 4S) 0.00229 0.67072 95 S 13 S Ryd( 5S) 0.00001 3.65487 96 S 13 px Cor( 2p) 1.99989 -6.18072 97 S 13 px Val( 3p) 0.96893 -0.39978 98 S 13 px Ryd( 4p) 0.00201 0.19075 99 S 13 py Cor( 2p) 1.99989 -6.18072 100 S 13 py Val( 3p) 0.96893 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19075 102 S 13 pz Cor( 2p) 1.99993 -6.17629 103 S 13 pz Val( 3p) 1.55201 -0.45672 104 S 13 pz Ryd( 4p) 0.00718 0.19705 105 S 13 dxy Ryd( 3d) 0.00721 0.76521 106 S 13 dxz Ryd( 3d) 0.00688 0.74522 107 S 13 dyz Ryd( 3d) 0.00688 0.74522 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76521 109 S 13 dz2 Ryd( 3d) 0.00309 0.69974 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84555 1.99943 4.83726 0.00887 6.84555 H 2 0.29733 0.00000 0.70160 0.00107 0.70267 H 3 0.29733 0.00000 0.70160 0.00107 0.70267 H 4 0.27861 0.00000 0.71950 0.00189 0.72139 C 5 -0.84555 1.99943 4.83726 0.00887 6.84555 H 6 0.29733 0.00000 0.70160 0.00107 0.70267 H 7 0.29733 0.00000 0.70160 0.00107 0.70267 H 8 0.27861 0.00000 0.71950 0.00189 0.72139 C 9 -0.84555 1.99943 4.83726 0.00887 6.84555 H 10 0.29733 0.00000 0.70160 0.00107 0.70267 H 11 0.29733 0.00000 0.70160 0.00107 0.70267 H 12 0.27861 0.00000 0.71950 0.00189 0.72139 S 13 0.91687 9.99896 5.03943 0.04475 15.08313 ======================================================================= * Total * 1.00000 15.99724 25.91929 0.08347 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91929 ( 99.6896% of 26) Natural Minimal Basis 41.91653 ( 99.8013% of 42) Natural Rydberg Basis 0.08347 ( 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 41.83522 0.16478 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83800 ( 99.377% of 26) ================== ============================ Total Lewis 41.83522 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 0.297% of 42) Rydberg non-Lewis 0.03990 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16478 ( 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 -0.5220 0.0018 -0.0010 0.0000 0.0000 0.0938 -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%) 0.7164* 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 0.0260 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 0.0070 -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 -0.5220 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%) 0.7164* 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 -0.0260 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 -0.0070 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 -0.5220 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%) 0.7164* 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 0.0260 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. (1.97342) 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 0.6898 0.0328 0.0000 0.0000 0.0170 0.6398 0.0019 0.1352 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 0.8983 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 -0.0117 0.8558 0.0000 0.0000 0.1822 -0.1490 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0000 0.0000 -0.0195 0.4714 0.0026 -0.1739 0.0000 0.0000 0.6918 -0.0038 -0.5095 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 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%)d67.15( 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( 23.36%)p 0.64( 14.91%)d 2.64( 61.72%) 31. (0.00001) RY*(10) C 1 s( 8.02%)p 0.85( 6.81%)d10.63( 85.18%) 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%)p30.12( 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%)p30.12( 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 0.6898 0.0328 -0.0147 -0.5540 -0.0085 -0.3199 0.0019 0.1352 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 0.2349 -0.0083 0.1356 -0.0117 0.8558 0.1290 -0.1578 -0.0911 0.0745 -0.2869 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 0.0169 -0.4082 0.0098 -0.2357 0.0026 -0.1739 0.0033 -0.5991 -0.3459 0.0019 -0.5095 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 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%)d61.78( 96.92%) 52. (0.00000) RY*( 9) C 5 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 53. (0.00001) RY*(10) C 5 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 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%)p30.12( 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%)p70.74( 98.61%) 60. (0.00004) RY*( 3) H 7 s( 2.64%)p36.82( 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 0.6898 0.0328 0.0147 0.5540 -0.0085 -0.3199 0.0019 0.1352 -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 -0.2349 -0.0083 0.1356 -0.0117 0.8558 -0.1290 0.1578 -0.0911 0.0745 -0.2869 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.10( 25.28%)d82.04( 73.82%) 0.0000 -0.0133 -0.0276 0.0898 -0.0169 0.4082 0.0098 -0.2357 0.0026 -0.1739 -0.0033 0.5991 -0.3459 0.0019 -0.5095 70. (0.00005) RY*( 5) C 9 s( 16.50%)p 1.75( 28.86%)d 3.31( 54.64%) 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%)d61.78( 96.92%) 74. (0.00000) RY*( 9) C 9 s( 97.96%)p 0.01( 0.87%)d 0.01( 1.18%) 75. (0.00001) RY*(10) C 9 s( 19.35%)p 0.75( 14.55%)d 3.42( 66.10%) 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%)p70.74( 98.61%) 78. (0.00004) RY*( 3) H 10 s( 2.64%)p36.82( 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%)p30.12( 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( 23.80%)p 1.43( 34.11%)d 1.77( 42.09%) 0.0000 0.0000 0.0151 0.4876 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 0.0734 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 0.0734 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 0.0848 -0.0492 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 0.0848 -0.0492 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( 26.88%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0453 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 0.0600 -0.0644 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 -0.0644 0.0600 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 6.71( 38.98%)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. (0.01011) 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 0.5220 -0.0018 0.0010 0.0000 0.0000 -0.0938 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%) 0.7164* 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 0.0260 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 -0.0070 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. (0.01011) 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 0.5220 -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%) 0.7164* 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 -0.0260 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 0.0070 -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. (0.01011) 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 0.5220 -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%) 0.7164* 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 0.0260 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 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83005 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 -0.72709 8. BD ( 1) C 5 - S 13 1.98631 -0.83005 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 -0.72709 12. BD ( 1) C 9 - S 13 1.98631 -0.83005 98(v),103(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30644 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30644 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28724 17. CR ( 2) S 13 1.99923 -8.86854 18. CR ( 3) S 13 1.99989 -6.18072 19. CR ( 4) S 13 1.99989 -6.18072 20. CR ( 5) S 13 1.99993 -6.17626 21. LP ( 1) S 13 1.97342 -0.75309 100(v),104(v),108(v) 22. RY*( 1) C 1 0.00237 0.91167 23. RY*( 2) C 1 0.00088 0.76704 24. RY*( 3) C 1 0.00042 0.69078 25. RY*( 4) C 1 0.00013 1.53342 26. RY*( 5) C 1 0.00005 1.37087 27. RY*( 6) C 1 0.00002 1.56573 28. RY*( 7) C 1 0.00000 2.13828 29. RY*( 8) C 1 0.00000 3.99272 30. RY*( 9) C 1 0.00000 1.52146 31. RY*( 10) C 1 0.00001 1.84216 32. RY*( 1) H 2 0.00060 0.51085 33. RY*( 2) H 2 0.00005 2.07658 34. RY*( 3) H 2 0.00004 2.09435 35. RY*( 4) H 2 0.00001 2.76137 36. RY*( 1) H 3 0.00060 0.51085 37. RY*( 2) H 3 0.00005 2.07658 38. RY*( 3) H 3 0.00004 2.09435 39. RY*( 4) H 3 0.00001 2.76137 40. RY*( 1) H 4 0.00145 0.48436 41. RY*( 2) H 4 0.00005 2.09400 42. RY*( 3) H 4 0.00003 2.11425 43. RY*( 4) H 4 0.00000 2.74954 44. RY*( 1) C 5 0.00237 0.91167 45. RY*( 2) C 5 0.00088 0.76704 46. RY*( 3) C 5 0.00042 0.69078 47. RY*( 4) C 5 0.00013 1.53342 48. RY*( 5) C 5 0.00005 1.37087 49. RY*( 6) C 5 0.00001 1.78663 50. RY*( 7) C 5 0.00001 1.76779 51. RY*( 8) C 5 0.00000 1.94116 52. RY*( 9) C 5 0.00000 3.99305 53. RY*( 10) C 5 0.00001 1.57174 54. RY*( 1) H 6 0.00060 0.51085 55. RY*( 2) H 6 0.00005 2.07658 56. RY*( 3) H 6 0.00004 2.09435 57. RY*( 4) H 6 0.00001 2.76137 58. RY*( 1) H 7 0.00060 0.51085 59. RY*( 2) H 7 0.00005 2.11303 60. RY*( 3) H 7 0.00004 2.05791 61. RY*( 4) H 7 0.00001 2.76137 62. RY*( 1) H 8 0.00145 0.48436 63. RY*( 2) H 8 0.00005 2.09885 64. RY*( 3) H 8 0.00004 2.10939 65. RY*( 4) H 8 0.00000 2.74954 66. RY*( 1) C 9 0.00237 0.91167 67. RY*( 2) C 9 0.00088 0.76704 68. RY*( 3) C 9 0.00042 0.69078 69. RY*( 4) C 9 0.00013 1.53342 70. RY*( 5) C 9 0.00005 1.37087 71. RY*( 6) C 9 0.00001 1.78663 72. RY*( 7) C 9 0.00001 1.76779 73. RY*( 8) C 9 0.00000 1.94116 74. RY*( 9) C 9 0.00000 3.99305 75. RY*( 10) C 9 0.00001 1.57174 76. RY*( 1) H 10 0.00060 0.51085 77. RY*( 2) H 10 0.00005 2.11303 78. RY*( 3) H 10 0.00004 2.05791 79. RY*( 4) H 10 0.00001 2.76137 80. RY*( 1) H 11 0.00060 0.51085 81. RY*( 2) H 11 0.00005 2.07658 82. RY*( 3) H 11 0.00004 2.09435 83. RY*( 4) H 11 0.00001 2.76137 84. RY*( 1) H 12 0.00145 0.48436 85. RY*( 2) H 12 0.00005 2.09885 86. RY*( 3) H 12 0.00004 2.10939 87. RY*( 4) H 12 0.00000 2.74954 88. RY*( 1) S 13 0.00672 0.32858 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70722 91. RY*( 4) S 13 0.00137 0.78727 92. RY*( 5) S 13 0.00137 0.78727 93. RY*( 6) S 13 0.00075 0.66089 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 3.66842 97. RY*( 10) S 13 0.00000 0.56721 98. BD*( 1) C 1 - H 2 0.00461 0.26955 99. BD*( 1) C 1 - H 3 0.00461 0.26955 100. BD*( 1) C 1 - H 4 0.01011 0.26312 101. BD*( 1) C 1 - S 13 0.02231 -0.06536 102. BD*( 1) C 5 - H 6 0.00461 0.26955 103. BD*( 1) C 5 - H 7 0.00461 0.26955 104. BD*( 1) C 5 - H 8 0.01011 0.26312 105. BD*( 1) C 5 - S 13 0.02231 -0.06536 106. BD*( 1) C 9 - H 10 0.00461 0.26955 107. BD*( 1) C 9 - H 11 0.00461 0.26955 108. BD*( 1) C 9 - H 12 0.01011 0.26312 109. BD*( 1) C 9 - S 13 0.02231 -0.06536 ------------------------------- Total Lewis 41.83522 ( 99.6077%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03990 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G(d,p)|C3H9S1(1+)|LY2412| 16-Nov-2014|0||# rb3lyp/6-31g(d,p) pop=nbo geom=connectivity integral= grid=ultrafine scf=conver=9||S(CH3)3+ population||1,1|C,0,0.,1.6441312 2,-0.26546486|H,0,-0.89106756,2.16969233,0.08286551|H,0,0.89106756,2.1 6969233,0.08286551|H,0,0.,1.54882263,-1.35268733|C,0,-1.42385941,-0.82 206561,-0.26546486|H,0,-1.4334749,-1.85653331,0.08286551|H,0,-2.324542 46,-0.31315903,0.08286551|H,0,-1.34131974,-0.77441132,-1.35268733|C,0, 1.42385941,-0.82206561,-0.26546486|H,0,2.32454246,-0.31315903,0.082865 51|H,0,1.4334749,-1.85653331,0.08286551|H,0,1.34131974,-0.77441132,-1. 35268733|S,0,0.,0.,0.52120227||Version=EM64W-G09RevD.01|State=1-A1|HF= -517.683273|RMSD=2.503e-010|Dipole=0.,0.,-0.3796923|Quadrupole=1.91978 22,1.9197822,-3.8395644,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 16:09:54 2014.