Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 928. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\S\opt\KK_S_OPT1_POINTGROUP_RE AL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=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; ------------------------- KK_S_opt2_pointgroup_REAL ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64414 -0.26546 H -0.89107 2.1697 0.08287 H 0.89107 2.1697 0.08287 H 0. 1.54883 -1.35268 C 1.42387 -0.82207 -0.26546 C -1.42387 -0.82207 -0.26546 H 1.43349 -1.85654 0.08287 H 1.34133 -0.77442 -1.35268 H 2.32455 -0.31317 0.08287 H -1.34133 -0.77442 -1.35268 H -1.43349 -1.85654 0.08287 H -2.32455 -0.31317 0.08287 S 0. 0. 0.5212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 estimate D2E/DX2 ! ! R2 R(1,3) 1.0916 estimate D2E/DX2 ! ! R3 R(1,4) 1.0914 estimate D2E/DX2 ! ! R4 R(1,13) 1.8226 estimate D2E/DX2 ! ! R5 R(5,7) 1.0916 estimate D2E/DX2 ! ! R6 R(5,8) 1.0914 estimate D2E/DX2 ! ! R7 R(5,9) 1.0916 estimate D2E/DX2 ! ! R8 R(5,13) 1.8226 estimate D2E/DX2 ! ! R9 R(6,10) 1.0914 estimate D2E/DX2 ! ! R10 R(6,11) 1.0916 estimate D2E/DX2 ! ! R11 R(6,12) 1.0916 estimate D2E/DX2 ! ! R12 R(6,13) 1.8226 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4336 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0964 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.2526 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0964 estimate D2E/DX2 ! ! A5 A(3,1,13) 107.2526 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5595 estimate D2E/DX2 ! ! A7 A(7,5,8) 111.0964 estimate D2E/DX2 ! ! A8 A(7,5,9) 109.4336 estimate D2E/DX2 ! ! A9 A(7,5,13) 107.2525 estimate D2E/DX2 ! ! A10 A(8,5,9) 111.0964 estimate D2E/DX2 ! ! A11 A(8,5,13) 110.5595 estimate D2E/DX2 ! ! A12 A(9,5,13) 107.2525 estimate D2E/DX2 ! ! A13 A(10,6,11) 111.0964 estimate D2E/DX2 ! ! A14 A(10,6,12) 111.0964 estimate D2E/DX2 ! ! A15 A(10,6,13) 110.5595 estimate D2E/DX2 ! ! A16 A(11,6,12) 109.4336 estimate D2E/DX2 ! ! A17 A(11,6,13) 107.2525 estimate D2E/DX2 ! ! A18 A(12,6,13) 107.2525 estimate D2E/DX2 ! ! A19 A(1,13,5) 102.7429 estimate D2E/DX2 ! ! A20 A(1,13,6) 102.7429 estimate D2E/DX2 ! ! A21 A(5,13,6) 102.7429 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 174.4858 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 68.0465 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -68.0465 estimate D2E/DX2 ! ! D4 D(3,1,13,6) -174.4858 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 53.2197 estimate D2E/DX2 ! ! D6 D(4,1,13,6) -53.2197 estimate D2E/DX2 ! ! D7 D(7,5,13,1) -174.4858 estimate D2E/DX2 ! ! D8 D(7,5,13,6) -68.0465 estimate D2E/DX2 ! ! D9 D(8,5,13,1) -53.2197 estimate D2E/DX2 ! ! D10 D(8,5,13,6) 53.2196 estimate D2E/DX2 ! ! D11 D(9,5,13,1) 68.0465 estimate D2E/DX2 ! ! D12 D(9,5,13,6) 174.4858 estimate D2E/DX2 ! ! D13 D(10,6,13,1) 53.2197 estimate D2E/DX2 ! ! D14 D(10,6,13,5) -53.2196 estimate D2E/DX2 ! ! D15 D(11,6,13,1) 174.4858 estimate D2E/DX2 ! ! D16 D(11,6,13,5) 68.0465 estimate D2E/DX2 ! ! D17 D(12,6,13,1) -68.0465 estimate D2E/DX2 ! ! D18 D(12,6,13,5) -174.4858 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 6 0 0.000000 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091583 1.782134 0.000000 4 H 1.091390 1.800085 1.800085 0.000000 5 C 2.847738 3.798814 3.058747 2.971639 0.000000 6 C 2.847738 3.058747 3.798814 2.971639 2.847738 7 H 3.798814 4.649105 4.062616 3.963870 1.091584 8 H 2.971639 3.963870 3.306268 2.682658 1.091390 9 H 3.058747 4.062615 2.866970 3.306267 1.091583 10 H 2.971639 3.306268 3.963870 2.682658 2.971639 11 H 3.798814 4.062616 4.649105 3.963870 3.058747 12 H 3.058747 2.866970 4.062615 3.306267 3.798813 13 S 1.822646 2.386157 2.386157 2.431114 1.822647 6 7 8 9 10 6 C 0.000000 7 H 3.058747 0.000000 8 H 2.971639 1.800085 0.000000 9 H 3.798813 1.782135 1.800085 0.000000 10 H 1.091390 3.306267 2.682658 3.963869 0.000000 11 H 1.091584 2.866970 3.306267 4.062616 1.800085 12 H 1.091583 4.062616 3.963869 4.649104 1.800085 13 S 1.822647 2.386157 2.431115 2.386157 2.431115 11 12 13 11 H 0.000000 12 H 1.782135 0.000000 13 S 2.386157 2.386157 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 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071836 5.9071836 3.6665168 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 185.9411186869 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) = -517.683273017 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 -- -89.16708 -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 -0.05808 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 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58599 0.59307 0.59307 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71071 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 1.39900 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 1.91314 1.91314 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15224 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42225 2.42225 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 3.22615 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 C 5.162913 0.381889 0.381889 0.376171 -0.030111 -0.030111 2 H 0.381889 0.462081 -0.014793 -0.018449 0.002099 -0.000573 3 H 0.381889 -0.014793 0.462081 -0.018449 -0.000573 0.002099 4 H 0.376171 -0.018449 -0.018449 0.492236 -0.004101 -0.004101 5 C -0.030111 0.002099 -0.000573 -0.004101 5.162913 -0.030111 6 C -0.030111 -0.000573 0.002099 -0.004101 -0.030111 5.162913 7 H 0.002099 -0.000052 0.000001 0.000005 0.381889 -0.000573 8 H -0.004101 0.000005 -0.000283 0.004024 0.376171 -0.004101 9 H -0.000573 0.000001 0.001494 -0.000283 0.381889 0.002099 10 H -0.004101 -0.000283 0.000005 0.004024 -0.004101 0.376171 11 H 0.002099 0.000001 -0.000052 0.000005 -0.000573 0.381889 12 H -0.000573 0.001494 0.000001 -0.000283 0.002099 0.381889 13 S 0.250602 -0.030589 -0.030589 -0.032216 0.250602 0.250602 7 8 9 10 11 12 1 C 0.002099 -0.004101 -0.000573 -0.004101 0.002099 -0.000573 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000283 0.001494 0.000005 -0.000052 0.000001 4 H 0.000005 0.004024 -0.000283 0.004024 0.000005 -0.000283 5 C 0.381889 0.376171 0.381889 -0.004101 -0.000573 0.002099 6 C -0.000573 -0.004101 0.002099 0.376171 0.381889 0.381889 7 H 0.462081 -0.018449 -0.014793 -0.000283 0.001494 0.000001 8 H -0.018449 0.492236 -0.018449 0.004024 -0.000283 0.000005 9 H -0.014793 -0.018449 0.462081 0.000005 0.000001 -0.000052 10 H -0.000283 0.004024 0.000005 0.492236 -0.018449 -0.018449 11 H 0.001494 -0.000283 0.000001 -0.018449 0.462081 -0.014793 12 H 0.000001 0.000005 -0.000052 -0.018449 -0.014793 0.462081 13 S -0.030589 -0.032216 -0.030589 -0.032216 -0.030589 -0.030589 13 1 C 0.250602 2 H -0.030589 3 H -0.030589 4 H -0.032216 5 C 0.250602 6 C 0.250602 7 H -0.030589 8 H -0.032216 9 H -0.030589 10 H -0.032216 11 H -0.030589 12 H -0.030589 13 S 14.971346 Mulliken charges: 1 1 C -0.488094 2 H 0.217168 3 H 0.217168 4 H 0.201415 5 C -0.488094 6 C -0.488094 7 H 0.217168 8 H 0.201415 9 H 0.217168 10 H 0.201415 11 H 0.217168 12 H 0.217168 13 S 0.557027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147658 5 C 0.147658 6 C 0.147658 13 S 0.557027 Electronic spatial extent (au): = 413.9540 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= -22.8902 YY= -22.8902 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= -5.1645 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= 0.7846 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7846 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2044 YYYY= -194.2044 ZZZZ= -76.3883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7348 XXZZ= -50.5175 YYZZ= -50.5175 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859411186869D+02 E-N=-1.583506351708D+03 KE= 5.151294775974D+02 Symmetry A' KE= 4.360000596143D+02 Symmetry A" KE= 7.912941798310D+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 6 0.000000000 -0.000002334 0.000000099 2 1 -0.000000133 0.000000294 0.000000160 3 1 0.000000133 0.000000294 0.000000160 4 1 0.000000000 0.000000301 0.000000296 5 6 -0.000002021 0.000001167 0.000000099 6 6 0.000002021 0.000001167 0.000000099 7 1 0.000000188 -0.000000262 0.000000160 8 1 0.000000261 -0.000000150 0.000000296 9 1 0.000000321 -0.000000032 0.000000160 10 1 -0.000000261 -0.000000150 0.000000296 11 1 -0.000000188 -0.000000262 0.000000160 12 1 -0.000000321 -0.000000032 0.000000160 13 16 0.000000000 0.000000000 -0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001613 RMS 0.000000438 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 0.07679 0.07679 0.07679 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 0.24411 0.24411 0.24411 0.34630 Eigenvalues --- 0.34630 0.34630 0.34630 0.34630 0.34630 Eigenvalues --- 0.34653 0.34653 0.34653 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44430 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R8 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44430 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R12 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44430 A1 1.90998 0.00000 0.00000 0.00000 0.00000 1.90997 A2 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A3 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A4 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A5 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A6 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A7 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A8 1.90998 0.00000 0.00000 0.00000 0.00000 1.90997 A9 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A10 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A11 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A12 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A13 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A14 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A15 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A16 1.90998 0.00000 0.00000 0.00000 0.00000 1.90997 A17 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A18 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A19 1.79320 0.00000 0.00000 0.00000 0.00000 1.79320 A20 1.79320 0.00000 0.00000 0.00000 0.00000 1.79320 A21 1.79320 0.00000 0.00000 0.00000 0.00000 1.79320 D1 3.04535 0.00000 0.00000 0.00000 0.00000 3.04536 D2 1.18764 0.00000 0.00000 0.00000 0.00000 1.18764 D3 -1.18764 0.00000 0.00000 0.00000 0.00000 -1.18764 D4 -3.04535 0.00000 0.00000 0.00000 0.00000 -3.04536 D5 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D6 -0.92886 0.00000 0.00000 0.00000 0.00000 -0.92886 D7 -3.04535 0.00000 0.00000 0.00000 0.00000 -3.04536 D8 -1.18764 0.00000 0.00000 0.00000 0.00000 -1.18764 D9 -0.92886 0.00000 0.00000 0.00000 0.00000 -0.92886 D10 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D11 1.18764 0.00000 0.00000 0.00000 0.00000 1.18764 D12 3.04535 0.00000 0.00000 0.00000 0.00000 3.04536 D13 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D14 -0.92886 0.00000 0.00000 0.00000 0.00000 -0.92886 D15 3.04535 0.00000 0.00000 0.00000 0.00000 3.04536 D16 1.18764 0.00000 0.00000 0.00000 0.00000 1.18764 D17 -1.18764 0.00000 0.00000 0.00000 0.00000 -1.18764 D18 -3.04535 0.00000 0.00000 0.00000 0.00000 -3.04536 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-2.270159D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0916 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(6,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4336 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0964 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2526 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0964 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2526 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5595 -DE/DX = 0.0 ! ! A7 A(7,5,8) 111.0964 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.4336 -DE/DX = 0.0 ! ! A9 A(7,5,13) 107.2526 -DE/DX = 0.0 ! ! A10 A(8,5,9) 111.0964 -DE/DX = 0.0 ! ! A11 A(8,5,13) 110.5595 -DE/DX = 0.0 ! ! A12 A(9,5,13) 107.2526 -DE/DX = 0.0 ! ! A13 A(10,6,11) 111.0964 -DE/DX = 0.0 ! ! A14 A(10,6,12) 111.0964 -DE/DX = 0.0 ! ! A15 A(10,6,13) 110.5595 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.4336 -DE/DX = 0.0 ! ! A17 A(11,6,13) 107.2526 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.2526 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7429 -DE/DX = 0.0 ! ! A20 A(1,13,6) 102.7429 -DE/DX = 0.0 ! ! A21 A(5,13,6) 102.7429 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.4858 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 68.0465 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.0465 -DE/DX = 0.0 ! ! D4 D(3,1,13,6) -174.4858 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.2197 -DE/DX = 0.0 ! ! D6 D(4,1,13,6) -53.2197 -DE/DX = 0.0 ! ! D7 D(7,5,13,1) -174.4858 -DE/DX = 0.0 ! ! D8 D(7,5,13,6) -68.0465 -DE/DX = 0.0 ! ! D9 D(8,5,13,1) -53.2197 -DE/DX = 0.0 ! ! D10 D(8,5,13,6) 53.2197 -DE/DX = 0.0 ! ! D11 D(9,5,13,1) 68.0465 -DE/DX = 0.0 ! ! D12 D(9,5,13,6) 174.4858 -DE/DX = 0.0 ! ! D13 D(10,6,13,1) 53.2197 -DE/DX = 0.0 ! ! D14 D(10,6,13,5) -53.2197 -DE/DX = 0.0 ! ! D15 D(11,6,13,1) 174.4858 -DE/DX = 0.0 ! ! D16 D(11,6,13,5) 68.0465 -DE/DX = 0.0 ! ! D17 D(12,6,13,1) -68.0465 -DE/DX = 0.0 ! ! D18 D(12,6,13,5) -174.4858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091583 1.782134 0.000000 4 H 1.091390 1.800085 1.800085 0.000000 5 C 2.847738 3.798814 3.058747 2.971639 0.000000 6 C 2.847738 3.058747 3.798814 2.971639 2.847738 7 H 3.798814 4.649105 4.062616 3.963869 1.091583 8 H 2.971639 3.963869 3.306268 2.682657 1.091390 9 H 3.058747 4.062616 2.866971 3.306268 1.091583 10 H 2.971639 3.306268 3.963869 2.682657 2.971639 11 H 3.798814 4.062616 4.649105 3.963869 3.058747 12 H 3.058747 2.866971 4.062616 3.306268 3.798814 13 S 1.822646 2.386157 2.386157 2.431114 1.822646 6 7 8 9 10 6 C 0.000000 7 H 3.058747 0.000000 8 H 2.971639 1.800085 0.000000 9 H 3.798814 1.782134 1.800085 0.000000 10 H 1.091390 3.306268 2.682657 3.963869 0.000000 11 H 1.091583 2.866971 3.306268 4.062616 1.800085 12 H 1.091583 4.062616 3.963869 4.649105 1.800085 13 S 1.822646 2.386157 2.431114 2.386157 2.431114 11 12 13 11 H 0.000000 12 H 1.782134 0.000000 13 S 2.386157 2.386157 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 1.644142 -0.265464 2 1 0 -0.891067 2.169704 0.082873 3 1 0 0.891067 2.169704 0.082873 4 1 0 0.000000 1.548833 -1.352684 5 6 0 1.423869 -0.822071 -0.265464 6 6 0 -1.423869 -0.822071 -0.265464 7 1 0 1.433485 -1.856539 0.082873 8 1 0 1.341329 -0.774417 -1.352684 9 1 0 2.324552 -0.313165 0.082873 10 1 0 -1.341329 -0.774417 -1.352684 11 1 0 -1.433485 -1.856539 0.082873 12 1 0 -2.324552 -0.313165 0.082873 13 16 0 0.000000 0.000000 0.521198 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071836 5.9071836 3.6665168 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|KK231 1|18-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ul trafine scf=conver=9||KK_S_opt2_pointgroup_REAL||1,1|C,0.,1.644142,-0. 265464|H,-0.891067,2.169704,0.082873|H,0.891067,2.169704,0.082873|H,0. ,1.548833,-1.352684|C,1.4238687596,-0.8220710349,-0.265464|C,-1.423868 7596,-0.8220710349,-0.265464|H,1.4334853028,-1.8565386934,0.082873|H,1 .3413287444,-0.7744165349,-1.352684|H,2.3245523028,-0.3131653764,0.082 873|H,-1.3413287444,-0.7744165349,-1.352684|H,-1.4334853028,-1.8565386 934,0.082873|H,-2.3245523028,-0.3131653764,0.082873|S,0.,-0.0000000233 ,0.521198||Version=EM64W-G09RevD.01|State=1-A1|HF=-517.683273|RMSD=2.6 80e-010|RMSF=7.560e-007|Dipole=0.,0.,-0.3796942|Quadrupole=1.9198229,1 .9198229,-3.8396457,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:42:11 2013.