Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\S(CH3)3+\YY_S(CH3)3+_opt_631 g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [S(CH3)3]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. -0.5212 C 0. 1.64413 0.26541 H 0. 1.54889 1.35264 H 0.89108 2.16963 -0.08267 H -0.89108 2.16963 -0.08267 C 1.42385 -0.82206 0.26541 H 1.43342 -1.85651 -0.08267 H 2.32449 -0.31312 -0.08267 H 1.34138 -0.77445 1.35264 C -1.42385 -0.82206 0.26541 H -1.43342 -1.85651 -0.08267 H -1.34138 -0.77445 1.35264 H -2.32449 -0.31312 -0.08267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 estimate D2E/DX2 ! ! R2 R(1,6) 1.8226 estimate D2E/DX2 ! ! R3 R(1,10) 1.8226 estimate D2E/DX2 ! ! R4 R(2,3) 1.0914 estimate D2E/DX2 ! ! R5 R(2,4) 1.0915 estimate D2E/DX2 ! ! R6 R(2,5) 1.0915 estimate D2E/DX2 ! ! R7 R(6,7) 1.0915 estimate D2E/DX2 ! ! R8 R(6,8) 1.0915 estimate D2E/DX2 ! ! R9 R(6,9) 1.0914 estimate D2E/DX2 ! ! R10 R(10,11) 1.0915 estimate D2E/DX2 ! ! R11 R(10,12) 1.0914 estimate D2E/DX2 ! ! R12 R(10,13) 1.0915 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.7445 estimate D2E/DX2 ! ! A2 A(2,1,10) 102.7445 estimate D2E/DX2 ! ! A3 A(6,1,10) 102.7445 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5623 estimate D2E/DX2 ! ! A5 A(1,2,4) 107.2583 estimate D2E/DX2 ! ! A6 A(1,2,5) 107.2583 estimate D2E/DX2 ! ! A7 A(3,2,4) 111.0814 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.0814 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4509 estimate D2E/DX2 ! ! A10 A(1,6,7) 107.2583 estimate D2E/DX2 ! ! A11 A(1,6,8) 107.2583 estimate D2E/DX2 ! ! A12 A(1,6,9) 110.5623 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4509 estimate D2E/DX2 ! ! A14 A(7,6,9) 111.0814 estimate D2E/DX2 ! ! A15 A(8,6,9) 111.0814 estimate D2E/DX2 ! ! A16 A(1,10,11) 107.2583 estimate D2E/DX2 ! ! A17 A(1,10,12) 110.5623 estimate D2E/DX2 ! ! A18 A(1,10,13) 107.2583 estimate D2E/DX2 ! ! A19 A(11,10,12) 111.0814 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4509 estimate D2E/DX2 ! ! A21 A(12,10,13) 111.0814 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.221 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 68.0321 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -174.4741 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 53.221 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 174.4741 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -68.0321 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 174.4741 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -68.0321 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 53.221 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 68.0321 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -174.4741 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -53.221 estimate D2E/DX2 ! ! D13 D(2,1,10,11) -174.4741 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -53.221 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 68.0321 estimate D2E/DX2 ! ! D16 D(6,1,10,11) -68.0321 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 53.221 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 174.4741 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521202 2 6 0 0.000000 1.644126 0.265406 3 1 0 0.000000 1.548893 1.352638 4 1 0 0.891078 2.169629 -0.082666 5 1 0 -0.891078 2.169629 -0.082666 6 6 0 1.423855 -0.822063 0.265406 7 1 0 1.433415 -1.856511 -0.082666 8 1 0 2.324493 -0.313119 -0.082666 9 1 0 1.341381 -0.774447 1.352638 10 6 0 -1.423855 -0.822063 0.265406 11 1 0 -1.433415 -1.856511 -0.082666 12 1 0 -1.341381 -0.774447 1.352638 13 1 0 -2.324493 -0.313119 -0.082666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822608 0.000000 3 H 2.431120 1.091395 0.000000 4 H 2.386132 1.091480 1.799842 0.000000 5 H 2.386132 1.091480 1.799842 1.782156 0.000000 6 C 1.822608 2.847709 2.971678 3.058631 3.798722 7 H 2.386132 3.798722 3.963780 4.062503 4.648986 8 H 2.386132 3.058631 3.306123 2.866830 4.062503 9 H 2.431120 2.971678 2.682762 3.306123 3.963780 10 C 1.822608 2.847709 2.971678 3.798722 3.058631 11 H 2.386132 3.798722 3.963780 4.648986 4.062503 12 H 2.431120 2.971678 2.682762 3.963780 3.306123 13 H 2.386132 3.058631 3.306123 4.062503 2.866830 6 7 8 9 10 6 C 0.000000 7 H 1.091480 0.000000 8 H 1.091480 1.782156 0.000000 9 H 1.091395 1.799842 1.799842 0.000000 10 C 2.847709 3.058631 3.798722 2.971678 0.000000 11 H 3.058631 2.866830 4.062503 3.306123 1.091480 12 H 2.971678 3.306123 3.963780 2.682762 1.091395 13 H 3.798722 4.062503 4.648986 3.963780 1.091480 11 12 13 11 H 0.000000 12 H 1.799842 0.000000 13 H 1.782156 1.799842 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 16 0 0.000000 0.000000 0.521202 2 6 0 0.000000 1.644126 -0.265406 3 1 0 0.000000 1.548893 -1.352638 4 1 0 -0.891078 2.169629 0.082666 5 1 0 0.891078 2.169629 0.082666 6 6 0 -1.423855 -0.822063 -0.265406 7 1 0 -1.433415 -1.856511 0.082666 8 1 0 -2.324493 -0.313119 0.082666 9 1 0 -1.341381 -0.774447 -1.352638 10 6 0 1.423855 -0.822063 -0.265406 11 1 0 1.433415 -1.856511 0.082666 12 1 0 1.341381 -0.774447 -1.352638 13 1 0 2.324493 -0.313119 0.082666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074101 5.9074101 3.6666028 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 185.9454860746 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) = -517.683272931 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -- -89.16709 -10.41825 -10.41825 -10.41824 -8.22562 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06909 -0.92095 Alpha occ. eigenvalues -- -0.92095 -0.81210 -0.66851 -0.66219 -0.66219 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60274 -0.58063 -0.58063 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13427 -0.09930 -0.05805 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02773 -0.02773 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01363 0.16085 0.17614 0.17614 Alpha virt. eigenvalues -- 0.23367 0.23367 0.25271 0.37269 0.39647 Alpha virt. eigenvalues -- 0.39647 0.45537 0.48793 0.48793 0.56401 Alpha virt. eigenvalues -- 0.58606 0.59304 0.59304 0.65043 0.65043 Alpha virt. eigenvalues -- 0.65519 0.66941 0.71071 0.71071 0.71739 Alpha virt. eigenvalues -- 0.71739 0.71845 0.80393 0.80393 1.09278 Alpha virt. eigenvalues -- 1.10803 1.10803 1.21612 1.24095 1.24095 Alpha virt. eigenvalues -- 1.31723 1.31723 1.39903 1.74938 1.81905 Alpha virt. eigenvalues -- 1.81905 1.82574 1.82581 1.84399 1.84399 Alpha virt. eigenvalues -- 1.87318 1.87318 1.89745 1.91318 1.91318 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15234 2.15324 2.16390 Alpha virt. eigenvalues -- 2.16390 2.38481 2.42241 2.42241 2.59541 Alpha virt. eigenvalues -- 2.59541 2.62140 2.63323 2.63900 2.63900 Alpha virt. eigenvalues -- 2.93747 2.99027 2.99027 3.18707 3.20258 Alpha virt. eigenvalues -- 3.20258 3.21857 3.22628 3.22628 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23993 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971193 0.250619 -0.032207 -0.030588 -0.030588 0.250619 2 C 0.250619 5.162892 0.376163 0.381909 0.381909 -0.030108 3 H -0.032207 0.376163 0.492271 -0.018462 -0.018462 -0.004102 4 H -0.030588 0.381909 -0.018462 0.462049 -0.014777 -0.000572 5 H -0.030588 0.381909 -0.018462 -0.014777 0.462049 0.002099 6 C 0.250619 -0.030108 -0.004102 -0.000572 0.002099 5.162892 7 H -0.030588 0.002099 0.000005 0.000001 -0.000053 0.381909 8 H -0.030588 -0.000572 -0.000283 0.001495 0.000001 0.381909 9 H -0.032207 -0.004102 0.004024 -0.000283 0.000005 0.376163 10 C 0.250619 -0.030108 -0.004102 0.002099 -0.000572 -0.030108 11 H -0.030588 0.002099 0.000005 -0.000053 0.000001 -0.000572 12 H -0.032207 -0.004102 0.004024 0.000005 -0.000283 -0.004102 13 H -0.030588 -0.000572 -0.000283 0.000001 0.001495 0.002099 7 8 9 10 11 12 1 S -0.030588 -0.030588 -0.032207 0.250619 -0.030588 -0.032207 2 C 0.002099 -0.000572 -0.004102 -0.030108 0.002099 -0.004102 3 H 0.000005 -0.000283 0.004024 -0.004102 0.000005 0.004024 4 H 0.000001 0.001495 -0.000283 0.002099 -0.000053 0.000005 5 H -0.000053 0.000001 0.000005 -0.000572 0.000001 -0.000283 6 C 0.381909 0.381909 0.376163 -0.030108 -0.000572 -0.004102 7 H 0.462049 -0.014777 -0.018462 -0.000572 0.001495 -0.000283 8 H -0.014777 0.462049 -0.018462 0.002099 0.000001 0.000005 9 H -0.018462 -0.018462 0.492271 -0.004102 -0.000283 0.004024 10 C -0.000572 0.002099 -0.004102 5.162892 0.381909 0.376163 11 H 0.001495 0.000001 -0.000283 0.381909 0.462049 -0.018462 12 H -0.000283 0.000005 0.004024 0.376163 -0.018462 0.492271 13 H 0.000001 -0.000053 0.000005 0.381909 -0.014777 -0.018462 13 1 S -0.030588 2 C -0.000572 3 H -0.000283 4 H 0.000001 5 H 0.001495 6 C 0.002099 7 H 0.000001 8 H -0.000053 9 H 0.000005 10 C 0.381909 11 H -0.014777 12 H -0.018462 13 H 0.462049 Mulliken charges: 1 1 S 0.557095 2 C -0.488126 3 H 0.201408 4 H 0.217176 5 H 0.217176 6 C -0.488126 7 H 0.217176 8 H 0.217176 9 H 0.201408 10 C -0.488126 11 H 0.217176 12 H 0.201408 13 H 0.217176 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557095 2 C 0.147635 6 C 0.147635 10 C 0.147635 Electronic spatial extent (au): = 413.9417 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9657 Tot= 0.9657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8894 YY= -22.8894 ZZ= -30.6378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5828 YY= 2.5828 ZZ= -5.1656 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0053 ZZZ= -5.4618 XYY= 0.0000 XXY= -3.0053 XXZ= 0.7797 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7797 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1914 YYYY= -194.1914 ZZZZ= -76.3871 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7305 XXZZ= -50.5158 YYZZ= -50.5158 XXYZ= 2.5842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859454860746D+02 E-N=-1.583515369373D+03 KE= 5.151303414570D+02 Symmetry A' KE= 4.360004998858D+02 Symmetry A" KE= 7.912984157119D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000017541 2 6 0.000000000 -0.000053896 0.000098047 3 1 0.000000000 -0.000018990 0.000002794 4 1 0.000042418 0.000037337 -0.000047497 5 1 -0.000042418 0.000037337 -0.000047497 6 6 -0.000046675 0.000026948 0.000098047 7 1 0.000011126 -0.000055404 -0.000047497 8 1 0.000053544 0.000018067 -0.000047497 9 1 -0.000016446 0.000009495 0.000002794 10 6 0.000046675 0.000026948 0.000098047 11 1 -0.000011126 -0.000055404 -0.000047497 12 1 0.000016446 0.000009495 0.000002794 13 1 -0.000053544 0.000018067 -0.000047497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098047 RMS 0.000042866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067753 RMS 0.000026062 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04990 0.07221 Eigenvalues --- 0.07221 0.07221 0.07678 0.07678 0.07678 Eigenvalues --- 0.13398 0.13398 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24414 0.24414 0.24414 0.34642 Eigenvalues --- 0.34642 0.34642 0.34642 0.34642 0.34642 Eigenvalues --- 0.34652 0.34652 0.34652 RFO step: Lambda=-1.48744554D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010634 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.94D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44423 0.00000 0.00000 0.00002 0.00002 3.44425 R2 3.44423 0.00000 0.00000 0.00002 0.00002 3.44425 R3 3.44423 0.00000 0.00000 0.00002 0.00002 3.44425 R4 2.06244 0.00000 0.00000 0.00001 0.00001 2.06245 R5 2.06260 0.00007 0.00000 0.00020 0.00020 2.06279 R6 2.06260 0.00007 0.00000 0.00020 0.00020 2.06279 R7 2.06260 0.00007 0.00000 0.00020 0.00020 2.06279 R8 2.06260 0.00007 0.00000 0.00020 0.00020 2.06279 R9 2.06244 0.00000 0.00000 0.00001 0.00001 2.06245 R10 2.06260 0.00007 0.00000 0.00020 0.00020 2.06279 R11 2.06244 0.00000 0.00000 0.00001 0.00001 2.06245 R12 2.06260 0.00007 0.00000 0.00020 0.00020 2.06279 A1 1.79323 0.00000 0.00000 -0.00003 -0.00003 1.79320 A2 1.79323 0.00000 0.00000 -0.00003 -0.00003 1.79320 A3 1.79323 0.00000 0.00000 -0.00003 -0.00003 1.79320 A4 1.92968 -0.00002 0.00000 -0.00005 -0.00005 1.92963 A5 1.87201 -0.00001 0.00000 -0.00008 -0.00008 1.87193 A6 1.87201 -0.00001 0.00000 -0.00008 -0.00008 1.87193 A7 1.93874 0.00002 0.00000 0.00020 0.00020 1.93894 A8 1.93874 0.00002 0.00000 0.00020 0.00020 1.93894 A9 1.91028 -0.00001 0.00000 -0.00021 -0.00021 1.91007 A10 1.87201 -0.00001 0.00000 -0.00008 -0.00008 1.87193 A11 1.87201 -0.00001 0.00000 -0.00008 -0.00008 1.87193 A12 1.92968 -0.00002 0.00000 -0.00005 -0.00005 1.92963 A13 1.91028 -0.00001 0.00000 -0.00021 -0.00021 1.91007 A14 1.93874 0.00002 0.00000 0.00020 0.00020 1.93894 A15 1.93874 0.00002 0.00000 0.00020 0.00020 1.93894 A16 1.87201 -0.00001 0.00000 -0.00008 -0.00008 1.87193 A17 1.92968 -0.00002 0.00000 -0.00005 -0.00005 1.92963 A18 1.87201 -0.00001 0.00000 -0.00008 -0.00008 1.87193 A19 1.93874 0.00002 0.00000 0.00020 0.00020 1.93894 A20 1.91028 -0.00001 0.00000 -0.00021 -0.00021 1.91007 A21 1.93874 0.00002 0.00000 0.00020 0.00020 1.93894 D1 -0.92888 0.00000 0.00000 0.00002 0.00002 -0.92886 D2 1.18738 0.00001 0.00000 0.00019 0.00019 1.18757 D3 -3.04515 -0.00001 0.00000 -0.00014 -0.00014 -3.04529 D4 0.92888 0.00000 0.00000 -0.00002 -0.00002 0.92886 D5 3.04515 0.00001 0.00000 0.00014 0.00014 3.04529 D6 -1.18738 -0.00001 0.00000 -0.00019 -0.00019 -1.18757 D7 3.04515 0.00001 0.00000 0.00014 0.00014 3.04529 D8 -1.18738 -0.00001 0.00000 -0.00019 -0.00019 -1.18757 D9 0.92888 0.00000 0.00000 -0.00002 -0.00002 0.92886 D10 1.18738 0.00001 0.00000 0.00019 0.00019 1.18757 D11 -3.04515 -0.00001 0.00000 -0.00014 -0.00014 -3.04529 D12 -0.92888 0.00000 0.00000 0.00002 0.00002 -0.92886 D13 -3.04515 -0.00001 0.00000 -0.00014 -0.00014 -3.04529 D14 -0.92888 0.00000 0.00000 0.00002 0.00002 -0.92886 D15 1.18738 0.00001 0.00000 0.00019 0.00019 1.18757 D16 -1.18738 -0.00001 0.00000 -0.00019 -0.00019 -1.18757 D17 0.92888 0.00000 0.00000 -0.00002 -0.00002 0.92886 D18 3.04515 0.00001 0.00000 0.00014 0.00014 3.04529 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.000201 0.000060 NO RMS Displacement 0.000106 0.000040 NO Predicted change in Energy=-7.436978D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521147 2 6 0 0.000000 1.644115 0.265503 3 1 0 0.000000 1.548806 1.352735 4 1 0 0.891096 2.169668 -0.082772 5 1 0 -0.891096 2.169668 -0.082772 6 6 0 1.423845 -0.822058 0.265503 7 1 0 1.433440 -1.856546 -0.082772 8 1 0 2.324536 -0.313122 -0.082772 9 1 0 1.341305 -0.774403 1.352735 10 6 0 -1.423845 -0.822058 0.265503 11 1 0 -1.433440 -1.856546 -0.082772 12 1 0 -1.341305 -0.774403 1.352735 13 1 0 -2.324536 -0.313122 -0.082772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822617 0.000000 3 H 2.431098 1.091402 0.000000 4 H 2.386144 1.091583 1.800056 0.000000 5 H 2.386144 1.091583 1.800056 1.782192 0.000000 6 C 1.822617 2.847691 2.971599 3.058683 3.798772 7 H 2.386144 3.798772 3.963818 4.062578 4.649072 8 H 2.386144 3.058683 3.306195 2.866880 4.062578 9 H 2.431098 2.971599 2.682610 3.306195 3.963818 10 C 1.822617 2.847691 2.971599 3.798772 3.058683 11 H 2.386144 3.798772 3.963818 4.649072 4.062578 12 H 2.431098 2.971599 2.682610 3.963818 3.306195 13 H 2.386144 3.058683 3.306195 4.062578 2.866880 6 7 8 9 10 6 C 0.000000 7 H 1.091583 0.000000 8 H 1.091583 1.782192 0.000000 9 H 1.091402 1.800056 1.800056 0.000000 10 C 2.847691 3.058683 3.798772 2.971599 0.000000 11 H 3.058683 2.866880 4.062578 3.306195 1.091583 12 H 2.971599 3.306195 3.963818 2.682610 1.091402 13 H 3.798772 4.062578 4.649072 3.963818 1.091583 11 12 13 11 H 0.000000 12 H 1.800056 0.000000 13 H 1.782192 1.800056 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 16 0 0.000000 0.000000 0.521200 2 6 0 0.000000 1.644115 -0.265450 3 1 0 0.000000 1.548806 -1.352682 4 1 0 -0.891096 2.169668 0.082825 5 1 0 0.891096 2.169668 0.082825 6 6 0 -1.423845 -0.822058 -0.265450 7 1 0 -1.433440 -1.856546 0.082825 8 1 0 -2.324536 -0.313122 0.082825 9 1 0 -1.341305 -0.774403 -1.352682 10 6 0 1.423845 -0.822058 -0.265450 11 1 0 1.433440 -1.856546 0.082825 12 1 0 1.341305 -0.774403 -1.352682 13 1 0 2.324536 -0.313122 0.082825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073431 5.9073431 3.6666252 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 185.9432202753 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\S(CH3)3+\YY_S(CH3)3+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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. SCF Done: E(RB3LYP) = -517.683273014 A.U. after 7 cycles NFock= 7 Conv=0.48D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000009423 2 6 0.000000000 0.000001895 0.000021499 3 1 0.000000000 -0.000002022 -0.000006355 4 1 -0.000004453 0.000003591 -0.000006002 5 1 0.000004453 0.000003591 -0.000006002 6 6 0.000001641 -0.000000947 0.000021499 7 1 0.000005337 0.000002061 -0.000006002 8 1 0.000000883 -0.000005652 -0.000006002 9 1 -0.000001751 0.000001011 -0.000006355 10 6 -0.000001641 -0.000000947 0.000021499 11 1 -0.000005337 0.000002061 -0.000006002 12 1 0.000001751 0.000001011 -0.000006355 13 1 -0.000000883 -0.000005652 -0.000006002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021499 RMS 0.000007218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007720 RMS 0.000003679 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.24D-08 DEPred=-7.44D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.96D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.05006 0.06445 Eigenvalues --- 0.07221 0.07221 0.07221 0.07679 0.07679 Eigenvalues --- 0.13398 0.13398 0.15649 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16155 0.24265 0.24414 0.24414 0.34191 Eigenvalues --- 0.34642 0.34642 0.34642 0.34642 0.34642 Eigenvalues --- 0.34652 0.34652 0.37870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.07149095D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12182 -0.12182 Iteration 1 RMS(Cart)= 0.00004462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.97D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44425 0.00001 0.00000 0.00003 0.00004 3.44428 R2 3.44425 0.00001 0.00000 0.00003 0.00004 3.44428 R3 3.44425 0.00001 0.00000 0.00003 0.00004 3.44428 R4 2.06245 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R5 2.06279 0.00000 0.00002 -0.00002 0.00001 2.06280 R6 2.06279 0.00000 0.00002 -0.00002 0.00001 2.06280 R7 2.06279 0.00000 0.00002 -0.00002 0.00001 2.06280 R8 2.06279 0.00000 0.00002 -0.00002 0.00001 2.06280 R9 2.06245 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R10 2.06279 0.00000 0.00002 -0.00002 0.00001 2.06280 R11 2.06245 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R12 2.06279 0.00000 0.00002 -0.00002 0.00001 2.06280 A1 1.79320 0.00000 0.00000 0.00001 0.00001 1.79321 A2 1.79320 0.00000 0.00000 0.00001 0.00001 1.79321 A3 1.79320 0.00000 0.00000 0.00001 0.00001 1.79321 A4 1.92963 0.00000 -0.00001 0.00001 0.00000 1.92963 A5 1.87193 0.00000 -0.00001 0.00000 -0.00001 1.87192 A6 1.87193 0.00000 -0.00001 0.00000 -0.00001 1.87192 A7 1.93894 0.00000 0.00002 0.00003 0.00005 1.93899 A8 1.93894 0.00000 0.00002 0.00003 0.00005 1.93899 A9 1.91007 -0.00001 -0.00003 -0.00007 -0.00010 1.90997 A10 1.87193 0.00000 -0.00001 0.00000 -0.00001 1.87192 A11 1.87193 0.00000 -0.00001 0.00000 -0.00001 1.87192 A12 1.92963 0.00000 -0.00001 0.00001 0.00000 1.92963 A13 1.91007 -0.00001 -0.00003 -0.00007 -0.00010 1.90997 A14 1.93894 0.00000 0.00002 0.00003 0.00005 1.93899 A15 1.93894 0.00000 0.00002 0.00003 0.00005 1.93899 A16 1.87193 0.00000 -0.00001 0.00000 -0.00001 1.87192 A17 1.92963 0.00000 -0.00001 0.00001 0.00000 1.92963 A18 1.87193 0.00000 -0.00001 0.00000 -0.00001 1.87192 A19 1.93894 0.00000 0.00002 0.00003 0.00005 1.93899 A20 1.91007 -0.00001 -0.00003 -0.00007 -0.00010 1.90997 A21 1.93894 0.00000 0.00002 0.00003 0.00005 1.93899 D1 -0.92886 0.00000 0.00000 -0.00001 -0.00001 -0.92886 D2 1.18757 0.00000 0.00002 0.00003 0.00005 1.18763 D3 -3.04529 0.00000 -0.00002 -0.00005 -0.00007 -3.04536 D4 0.92886 0.00000 0.00000 0.00001 0.00001 0.92886 D5 3.04529 0.00000 0.00002 0.00005 0.00007 3.04536 D6 -1.18757 0.00000 -0.00002 -0.00003 -0.00005 -1.18763 D7 3.04529 0.00000 0.00002 0.00005 0.00007 3.04536 D8 -1.18757 0.00000 -0.00002 -0.00003 -0.00005 -1.18763 D9 0.92886 0.00000 0.00000 0.00001 0.00001 0.92886 D10 1.18757 0.00000 0.00002 0.00003 0.00005 1.18763 D11 -3.04529 0.00000 -0.00002 -0.00005 -0.00007 -3.04536 D12 -0.92886 0.00000 0.00000 -0.00001 -0.00001 -0.92886 D13 -3.04529 0.00000 -0.00002 -0.00005 -0.00007 -3.04536 D14 -0.92886 0.00000 0.00000 -0.00001 -0.00001 -0.92886 D15 1.18757 0.00000 0.00002 0.00003 0.00005 1.18763 D16 -1.18757 0.00000 -0.00002 -0.00003 -0.00005 -1.18763 D17 0.92886 0.00000 0.00000 0.00001 0.00001 0.92886 D18 3.04529 0.00000 0.00002 0.00005 0.00007 3.04536 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000087 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-3.489669D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521115 2 6 0 0.000000 1.644138 0.265532 3 1 0 0.000000 1.548842 1.352755 4 1 0 0.891069 2.169706 -0.082802 5 1 0 -0.891069 2.169706 -0.082802 6 6 0 1.423865 -0.822069 0.265532 7 1 0 1.433486 -1.856541 -0.082802 8 1 0 2.324555 -0.313165 -0.082802 9 1 0 1.341337 -0.774421 1.352755 10 6 0 -1.423865 -0.822069 0.265532 11 1 0 -1.433486 -1.856541 -0.082802 12 1 0 -1.341337 -0.774421 1.352755 13 1 0 -2.324555 -0.313165 -0.082802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822636 0.000000 3 H 2.431111 1.091391 0.000000 4 H 2.386157 1.091587 1.800083 0.000000 5 H 2.386157 1.091587 1.800083 1.782137 0.000000 6 C 1.822636 2.847730 2.971644 3.058746 3.798812 7 H 2.386157 3.798812 3.963879 4.062620 4.649109 8 H 2.386157 3.058746 3.306274 2.866972 4.062620 9 H 2.431111 2.971644 2.682673 3.306274 3.963879 10 C 1.822636 2.847730 2.971644 3.798812 3.058746 11 H 2.386157 3.798812 3.963879 4.649109 4.062620 12 H 2.431111 2.971644 2.682673 3.963879 3.306274 13 H 2.386157 3.058746 3.306274 4.062620 2.866972 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 H 1.091587 1.782137 0.000000 9 H 1.091391 1.800083 1.800083 0.000000 10 C 2.847730 3.058746 3.798812 2.971644 0.000000 11 H 3.058746 2.866972 4.062620 3.306274 1.091587 12 H 2.971644 3.306274 3.963879 2.682673 1.091391 13 H 3.798812 4.062620 4.649109 3.963879 1.091587 11 12 13 11 H 0.000000 12 H 1.800083 0.000000 13 H 1.782137 1.800083 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 16 0 0.000000 0.000000 0.521189 2 6 0 0.000000 1.644138 -0.265458 3 1 0 0.000000 1.548842 -1.352681 4 1 0 -0.891069 2.169706 0.082876 5 1 0 0.891069 2.169706 0.082876 6 6 0 -1.423865 -0.822069 -0.265458 7 1 0 -1.433486 -1.856541 0.082876 8 1 0 -2.324555 -0.313165 0.082876 9 1 0 -1.341337 -0.774421 -1.352681 10 6 0 1.423865 -0.822069 -0.265458 11 1 0 1.433486 -1.856541 0.082876 12 1 0 1.341337 -0.774421 -1.352681 13 1 0 2.324555 -0.313165 0.082876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072250 5.9072250 3.6665259 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 185.9415715684 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\S(CH3)3+\YY_S(CH3)3+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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. SCF Done: E(RB3LYP) = -517.683273017 A.U. after 6 cycles NFock= 6 Conv=0.74D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000003284 2 6 0.000000000 0.000002727 0.000002783 3 1 0.000000000 -0.000000166 -0.000001145 4 1 -0.000001446 -0.000001153 -0.000000271 5 1 0.000001446 -0.000001153 -0.000000271 6 6 0.000002362 -0.000001364 0.000002783 7 1 -0.000000275 0.000001829 -0.000000271 8 1 -0.000001722 -0.000000676 -0.000000271 9 1 -0.000000144 0.000000083 -0.000001145 10 6 -0.000002362 -0.000001364 0.000002783 11 1 0.000000275 0.000001829 -0.000000271 12 1 0.000000144 0.000000083 -0.000001145 13 1 0.000001722 -0.000000676 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001649 RMS 0.000000802 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-09 DEPred=-3.49D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.06D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04992 0.05914 Eigenvalues --- 0.07221 0.07221 0.07221 0.07679 0.07679 Eigenvalues --- 0.13398 0.13398 0.15558 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16564 0.24196 0.24414 0.24414 0.34210 Eigenvalues --- 0.34642 0.34642 0.34642 0.34642 0.34642 Eigenvalues --- 0.34652 0.34652 0.38381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.18478174D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.09803 -0.10689 0.00886 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.34D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 0.00000 0.00000 0.00000 0.00000 3.44429 R2 3.44428 0.00000 0.00000 0.00000 0.00000 3.44429 R3 3.44428 0.00000 0.00000 0.00000 0.00000 3.44429 R4 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A1 1.79321 0.00000 0.00000 -0.00001 -0.00001 1.79320 A2 1.79321 0.00000 0.00000 -0.00001 -0.00001 1.79320 A3 1.79321 0.00000 0.00000 -0.00001 -0.00001 1.79320 A4 1.92963 0.00000 0.00000 0.00000 0.00000 1.92964 A5 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A6 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A7 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A8 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A9 1.90997 0.00000 -0.00001 0.00000 0.00000 1.90997 A10 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A11 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92964 A13 1.90997 0.00000 -0.00001 0.00000 0.00000 1.90997 A14 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A15 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A16 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A17 1.92963 0.00000 0.00000 0.00000 0.00000 1.92964 A18 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A19 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A20 1.90997 0.00000 -0.00001 0.00000 0.00000 1.90997 A21 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 D1 -0.92886 0.00000 0.00000 0.00001 0.00000 -0.92886 D2 1.18763 0.00000 0.00000 0.00001 0.00001 1.18764 D3 -3.04536 0.00000 -0.00001 0.00000 0.00000 -3.04536 D4 0.92886 0.00000 0.00000 -0.00001 0.00000 0.92886 D5 3.04536 0.00000 0.00001 0.00000 0.00000 3.04536 D6 -1.18763 0.00000 0.00000 -0.00001 -0.00001 -1.18764 D7 3.04536 0.00000 0.00001 0.00000 0.00000 3.04536 D8 -1.18763 0.00000 0.00000 -0.00001 -0.00001 -1.18764 D9 0.92886 0.00000 0.00000 -0.00001 0.00000 0.92886 D10 1.18763 0.00000 0.00000 0.00001 0.00001 1.18764 D11 -3.04536 0.00000 -0.00001 0.00000 0.00000 -3.04536 D12 -0.92886 0.00000 0.00000 0.00001 0.00000 -0.92886 D13 -3.04536 0.00000 -0.00001 0.00000 0.00000 -3.04536 D14 -0.92886 0.00000 0.00000 0.00001 0.00000 -0.92886 D15 1.18763 0.00000 0.00000 0.00001 0.00001 1.18764 D16 -1.18763 0.00000 0.00000 -0.00001 -0.00001 -1.18764 D17 0.92886 0.00000 0.00000 -0.00001 0.00000 0.92886 D18 3.04536 0.00000 0.00001 0.00000 0.00000 3.04536 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-9.323475D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8226 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7433 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7433 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7433 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5598 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2531 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.2531 -DE/DX = 0.0 ! ! A7 A(3,2,4) 111.0958 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0958 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.4334 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2531 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2531 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5598 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4334 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0958 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0958 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2531 -DE/DX = 0.0 ! ! A17 A(1,10,12) 110.5598 -DE/DX = 0.0 ! ! A18 A(1,10,13) 107.2531 -DE/DX = 0.0 ! ! A19 A(11,10,12) 111.0958 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.4334 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.22 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 68.046 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -174.486 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.22 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.486 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.046 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.486 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.046 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.22 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.046 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.486 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.22 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -174.486 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -53.22 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 68.046 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -68.046 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 53.22 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 174.486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521115 2 6 0 0.000000 1.644138 0.265532 3 1 0 0.000000 1.548842 1.352755 4 1 0 0.891069 2.169706 -0.082802 5 1 0 -0.891069 2.169706 -0.082802 6 6 0 1.423865 -0.822069 0.265532 7 1 0 1.433486 -1.856541 -0.082802 8 1 0 2.324555 -0.313165 -0.082802 9 1 0 1.341337 -0.774421 1.352755 10 6 0 -1.423865 -0.822069 0.265532 11 1 0 -1.433486 -1.856541 -0.082802 12 1 0 -1.341337 -0.774421 1.352755 13 1 0 -2.324555 -0.313165 -0.082802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822636 0.000000 3 H 2.431111 1.091391 0.000000 4 H 2.386157 1.091587 1.800083 0.000000 5 H 2.386157 1.091587 1.800083 1.782137 0.000000 6 C 1.822636 2.847730 2.971644 3.058746 3.798812 7 H 2.386157 3.798812 3.963879 4.062620 4.649109 8 H 2.386157 3.058746 3.306274 2.866972 4.062620 9 H 2.431111 2.971644 2.682673 3.306274 3.963879 10 C 1.822636 2.847730 2.971644 3.798812 3.058746 11 H 2.386157 3.798812 3.963879 4.649109 4.062620 12 H 2.431111 2.971644 2.682673 3.963879 3.306274 13 H 2.386157 3.058746 3.306274 4.062620 2.866972 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 H 1.091587 1.782137 0.000000 9 H 1.091391 1.800083 1.800083 0.000000 10 C 2.847730 3.058746 3.798812 2.971644 0.000000 11 H 3.058746 2.866972 4.062620 3.306274 1.091587 12 H 2.971644 3.306274 3.963879 2.682673 1.091391 13 H 3.798812 4.062620 4.649109 3.963879 1.091587 11 12 13 11 H 0.000000 12 H 1.800083 0.000000 13 H 1.782137 1.800083 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 16 0 0.000000 0.000000 0.521189 2 6 0 0.000000 1.644138 -0.265458 3 1 0 0.000000 1.548842 -1.352681 4 1 0 -0.891069 2.169706 0.082876 5 1 0 0.891069 2.169706 0.082876 6 6 0 -1.423865 -0.822069 -0.265458 7 1 0 -1.433486 -1.856541 0.082876 8 1 0 -2.324555 -0.313165 0.082876 9 1 0 -1.341337 -0.774421 -1.352681 10 6 0 1.423865 -0.822069 -0.265458 11 1 0 1.433486 -1.856541 0.082876 12 1 0 1.341337 -0.774421 -1.352681 13 1 0 2.324555 -0.313165 0.082876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072250 5.9072250 3.6665259 ********************************************************************** 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 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -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 0.25272 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 0.66935 0.71072 0.71072 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09274 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14999 2.14999 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16388 2.38463 2.42226 2.42226 2.59525 Alpha virt. eigenvalues -- 2.59525 2.62132 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20243 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971330 0.250603 -0.032215 -0.030588 -0.030588 0.250603 2 C 0.250603 5.162919 0.376170 0.381889 0.381889 -0.030112 3 H -0.032215 0.376170 0.492237 -0.018449 -0.018449 -0.004101 4 H -0.030588 0.381889 -0.018449 0.462081 -0.014793 -0.000573 5 H -0.030588 0.381889 -0.018449 -0.014793 0.462081 0.002099 6 C 0.250603 -0.030112 -0.004101 -0.000573 0.002099 5.162919 7 H -0.030588 0.002099 0.000005 0.000001 -0.000052 0.381889 8 H -0.030588 -0.000573 -0.000283 0.001494 0.000001 0.381889 9 H -0.032215 -0.004101 0.004024 -0.000283 0.000005 0.376170 10 C 0.250603 -0.030112 -0.004101 0.002099 -0.000573 -0.030112 11 H -0.030588 0.002099 0.000005 -0.000052 0.000001 -0.000573 12 H -0.032215 -0.004101 0.004024 0.000005 -0.000283 -0.004101 13 H -0.030588 -0.000573 -0.000283 0.000001 0.001494 0.002099 7 8 9 10 11 12 1 S -0.030588 -0.030588 -0.032215 0.250603 -0.030588 -0.032215 2 C 0.002099 -0.000573 -0.004101 -0.030112 0.002099 -0.004101 3 H 0.000005 -0.000283 0.004024 -0.004101 0.000005 0.004024 4 H 0.000001 0.001494 -0.000283 0.002099 -0.000052 0.000005 5 H -0.000052 0.000001 0.000005 -0.000573 0.000001 -0.000283 6 C 0.381889 0.381889 0.376170 -0.030112 -0.000573 -0.004101 7 H 0.462081 -0.014793 -0.018449 -0.000573 0.001494 -0.000283 8 H -0.014793 0.462081 -0.018449 0.002099 0.000001 0.000005 9 H -0.018449 -0.018449 0.492237 -0.004101 -0.000283 0.004024 10 C -0.000573 0.002099 -0.004101 5.162919 0.381889 0.376170 11 H 0.001494 0.000001 -0.000283 0.381889 0.462081 -0.018449 12 H -0.000283 0.000005 0.004024 0.376170 -0.018449 0.492237 13 H 0.000001 -0.000052 0.000005 0.381889 -0.014793 -0.018449 13 1 S -0.030588 2 C -0.000573 3 H -0.000283 4 H 0.000001 5 H 0.001494 6 C 0.002099 7 H 0.000001 8 H -0.000052 9 H 0.000005 10 C 0.381889 11 H -0.014793 12 H -0.018449 13 H 0.462081 Mulliken charges: 1 1 S 0.557037 2 C -0.488098 3 H 0.201415 4 H 0.217169 5 H 0.217169 6 C -0.488098 7 H 0.217169 8 H 0.217169 9 H 0.201415 10 C -0.488098 11 H 0.217169 12 H 0.201415 13 H 0.217169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557037 2 C 0.147654 6 C 0.147654 10 C 0.147654 Electronic spatial extent (au): = 413.9528 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= -22.8901 YY= -22.8901 ZZ= -30.6369 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5823 YY= 2.5823 ZZ= -5.1645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0075 ZZZ= -5.4633 XYY= 0.0000 XXY= -3.0075 XXZ= 0.7845 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2036 YYYY= -194.2036 ZZZZ= -76.3874 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5822 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7345 XXZZ= -50.5173 YYZZ= -50.5173 XXYZ= 2.5822 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859415715684D+02 E-N=-1.583507236150D+03 KE= 5.151294699957D+02 Symmetry A' KE= 4.360000588886D+02 Symmetry A" KE= 7.912941110708D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|YY341 2|12-Feb-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||[S(CH3)3]+ optimisation||1,1|S,0.,0.00 00000014,-0.52111517|C,0.,1.6441378741,0.2655319757|H,0.,1.5488422344, 1.3527548919|H,0.8910686538,2.1697057455,-0.0828017404|H,-0.8910686538 ,2.1697057455,-0.0828017404|C,1.4238651651,-0.822068935,0.2655319757|H ,1.4334859662,-1.8565409614,-0.0828017404|H,2.3245546201,-0.3131647799 ,-0.0828017404|H,1.3413367202,-0.7744211151,1.3527548919|C,-1.42386516 51,-0.822068935,0.2655319757|H,-1.4334859662,-1.8565409614,-0.08280174 04|H,-1.3413367202,-0.7744211151,1.3527548919|H,-2.3245546201,-0.31316 47799,-0.0828017404||Version=EM64W-G09RevD.01|State=1-A1|HF=-517.68327 3|RMSD=7.425e-010|RMSF=1.444e-006|Dipole=0.,0.,0.3796964|Quadrupole=1. 9198565,1.9198565,-3.839713,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)] ||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 12 22:26:06 2015.