Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2656. 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 09-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3 +_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.38593 0.15744 H 0.87365 1.89033 -0.19922 H -0.87365 1.89033 -0.19922 H 0. 1.38593 1.22744 C 1.20025 -0.69296 0.15744 H 1.20025 -1.70177 -0.19922 H 2.0739 -0.18856 -0.19922 H 1.20025 -0.69296 1.22744 C -1.20025 -0.69296 0.15744 H -2.0739 -0.18856 -0.19922 H -1.20025 -1.70177 -0.19922 H -1.20025 -0.69296 1.22744 S 0. 0. -0.33256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4716 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4711 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4711 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4716 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4711 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4711 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4716 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4711 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4711 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9998 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -179.9998 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -59.9998 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 60.0 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 179.9998 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.9998 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -59.9998 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -179.9998 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 60.0 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.9998 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.9998 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -179.9998 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -59.9998 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 60.0 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 1.385929 0.157442 2 1 0 0.873654 1.890330 -0.199223 3 1 0 -0.873654 1.890330 -0.199223 4 1 0 0.000000 1.385929 1.227442 5 6 0 1.200250 -0.692965 0.157442 6 1 0 1.200247 -1.701772 -0.199223 7 1 0 2.073901 -0.188559 -0.199223 8 1 0 1.200250 -0.692965 1.227442 9 6 0 -1.200250 -0.692965 0.157442 10 1 0 -2.073901 -0.188559 -0.199223 11 1 0 -1.200247 -1.701772 -0.199223 12 1 0 -1.200250 -0.692965 1.227442 13 16 0 0.000000 0.000000 -0.332558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070001 0.000000 3 H 1.070001 1.747308 0.000000 4 H 1.070000 1.747302 1.747302 0.000000 5 C 2.400500 2.628172 3.331921 2.628174 0.000000 6 H 3.331921 3.606918 4.147802 3.606919 1.070001 7 H 2.628172 2.400495 3.606918 2.969082 1.070001 8 H 2.628174 2.969082 3.606919 2.400500 1.070000 9 C 2.400500 3.331921 2.628172 2.628174 2.400500 10 H 2.628172 3.606918 2.400495 2.969082 3.331921 11 H 3.331921 4.147802 3.606918 3.606919 2.628172 12 H 2.628174 3.606919 2.969082 2.400500 2.628174 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747308 0.000000 8 H 1.747302 1.747302 0.000000 9 C 2.628172 3.331921 2.628174 0.000000 10 H 3.606918 4.147802 3.606919 1.070001 0.000000 11 H 2.400495 3.606918 2.969082 1.070001 1.747308 12 H 2.969082 3.606919 2.400500 1.070000 1.747302 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747302 0.000000 13 S 2.086720 2.086720 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 1.385929 -0.157442 2 1 0 -0.873654 1.890330 0.199223 3 1 0 0.873654 1.890330 0.199223 4 1 0 0.000000 1.385929 -1.227442 5 6 0 -1.200250 -0.692965 -0.157442 6 1 0 -1.200247 -1.701772 0.199223 7 1 0 -2.073901 -0.188559 0.199223 8 1 0 -1.200250 -0.692965 -1.227442 9 6 0 1.200250 -0.692965 -0.157442 10 1 0 2.073901 -0.188559 0.199223 11 1 0 1.200247 -1.701772 0.199223 12 1 0 1.200250 -0.692965 -1.227442 13 16 0 0.000000 0.000000 0.332558 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4603658 8.4603658 4.9948707 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 218.1826624524 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= 1.83D-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) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 129 IAlg= 4 N= 64 NDim= 109 NE2= 2379378 trying DSYEV. SCF Done: E(RB3LYP) = -517.448607310 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.9994 ********************************************************************** 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) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99948 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75176 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65296 -0.65296 -0.61992 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09721 -0.09721 -0.08660 -0.08660 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02769 0.01627 0.01627 Alpha virt. eigenvalues -- 0.02395 0.04259 0.14059 0.18725 0.18725 Alpha virt. eigenvalues -- 0.20358 0.26478 0.26478 0.41061 0.42346 Alpha virt. eigenvalues -- 0.42346 0.49409 0.49409 0.49413 0.53958 Alpha virt. eigenvalues -- 0.53958 0.59975 0.64451 0.64797 0.64797 Alpha virt. eigenvalues -- 0.65608 0.69277 0.75202 0.75202 0.77392 Alpha virt. eigenvalues -- 0.77392 0.78777 1.02547 1.08354 1.08354 Alpha virt. eigenvalues -- 1.23869 1.23869 1.25315 1.32612 1.32612 Alpha virt. eigenvalues -- 1.45640 1.45640 1.57584 1.80838 1.80838 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87983 1.87983 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14658 Alpha virt. eigenvalues -- 2.17873 2.25059 2.25059 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31572 2.46937 2.46937 2.48160 2.64177 Alpha virt. eigenvalues -- 2.64177 2.67218 2.71414 2.71414 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05843 3.20624 3.21084 Alpha virt. eigenvalues -- 3.21084 3.21257 3.30711 3.30711 3.83203 Alpha virt. eigenvalues -- 4.31903 4.31903 4.32403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225467 0.401113 0.401113 0.349289 -0.053908 0.007530 2 H 0.401113 0.450698 -0.003227 -0.022778 0.000718 0.000324 3 H 0.401113 -0.003227 0.450698 -0.022778 0.007530 -0.000161 4 H 0.349289 -0.022778 -0.022778 0.547532 -0.018844 -0.000372 5 C -0.053908 0.000718 0.007530 -0.018844 5.225467 0.401113 6 H 0.007530 0.000324 -0.000161 -0.000372 0.401113 0.450698 7 H 0.000718 0.004600 0.000324 -0.002351 0.401113 -0.003227 8 H -0.018844 -0.002351 -0.000372 0.016298 0.349289 -0.022778 9 C -0.053908 0.007530 0.000718 -0.018844 -0.053908 0.000718 10 H 0.000718 0.000324 0.004600 -0.002351 0.007530 0.000324 11 H 0.007530 -0.000161 0.000324 -0.000372 0.000718 0.004600 12 H -0.018844 -0.000372 -0.002351 0.016298 -0.018844 -0.002351 13 S 0.234688 -0.059152 -0.059152 -0.021572 0.234688 -0.059152 7 8 9 10 11 12 1 C 0.000718 -0.018844 -0.053908 0.000718 0.007530 -0.018844 2 H 0.004600 -0.002351 0.007530 0.000324 -0.000161 -0.000372 3 H 0.000324 -0.000372 0.000718 0.004600 0.000324 -0.002351 4 H -0.002351 0.016298 -0.018844 -0.002351 -0.000372 0.016298 5 C 0.401113 0.349289 -0.053908 0.007530 0.000718 -0.018844 6 H -0.003227 -0.022778 0.000718 0.000324 0.004600 -0.002351 7 H 0.450698 -0.022778 0.007530 -0.000161 0.000324 -0.000372 8 H -0.022778 0.547532 -0.018844 -0.000372 -0.002351 0.016298 9 C 0.007530 -0.018844 5.225467 0.401113 0.401113 0.349289 10 H -0.000161 -0.000372 0.401113 0.450698 -0.003227 -0.022778 11 H 0.000324 -0.002351 0.401113 -0.003227 0.450698 -0.022778 12 H -0.000372 0.016298 0.349289 -0.022778 -0.022778 0.547532 13 S -0.059152 -0.021572 0.234688 -0.059152 -0.059152 -0.021572 13 1 C 0.234688 2 H -0.059152 3 H -0.059152 4 H -0.021572 5 C 0.234688 6 H -0.059152 7 H -0.059152 8 H -0.021572 9 C 0.234688 10 H -0.059152 11 H -0.059152 12 H -0.021572 13 S 15.146524 Mulliken charges: 1 1 C -0.482661 2 H 0.222735 3 H 0.222735 4 H 0.180845 5 C -0.482661 6 H 0.222735 7 H 0.222735 8 H 0.180845 9 C -0.482661 10 H 0.222735 11 H 0.222735 12 H 0.180845 13 S 0.569041 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143653 5 C 0.143653 9 C 0.143653 13 S 0.569041 Electronic spatial extent (au): = 319.7859 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7373 Tot= 0.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4194 YY= -23.4194 ZZ= -31.0642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5483 YY= 2.5483 ZZ= -5.0965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3028 ZZZ= -4.3544 XYY= 0.0000 XXY= -0.3028 XXZ= 2.3453 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.3453 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.5766 YYYY= -149.5766 ZZZZ= -62.4402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.3829 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -49.8589 XXZZ= -38.7688 YYZZ= -38.7688 XXYZ= 1.3829 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181826624524D+02 E-N=-1.648896551513D+03 KE= 5.177449079274D+02 Symmetry A' KE= 4.374343326885D+02 Symmetry A" KE= 8.031057523888D+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 0.246261924 0.094609164 2 1 0.009919139 0.015807961 -0.003118654 3 1 -0.009919139 0.015807961 -0.003118654 4 1 0.000000000 0.014638112 0.025707066 5 6 0.213269082 -0.123130962 0.094609164 6 1 0.008730526 -0.016494207 -0.003118654 7 1 0.018649665 0.000686246 -0.003118654 8 1 0.012676977 -0.007319056 0.025707066 9 6 -0.213269082 -0.123130962 0.094609164 10 1 -0.018649665 0.000686246 -0.003118654 11 1 -0.008730526 -0.016494207 -0.003118654 12 1 -0.012676977 -0.007319056 0.025707066 13 16 0.000000000 0.000000000 -0.342236767 ------------------------------------------------------------------- Cartesian Forces: Max 0.342236767 RMS 0.092082309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313812997 RMS 0.076898933 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69621321D-01 EMin= 4.73557122D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08803095 RMS(Int)= 0.00021629 Iteration 2 RMS(Cart)= 0.00014409 RMS(Int)= 0.00008618 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008618 ClnCor: largest displacement from symmetrization is 1.66D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R2 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R3 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R4 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R5 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R6 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R7 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R8 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R9 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R10 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R11 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R12 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 A1 1.91064 -0.01064 0.00000 -0.01563 -0.01566 1.89498 A2 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A3 1.91063 0.00705 0.00000 0.00972 0.00961 1.92025 A4 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A5 1.91063 0.00705 0.00000 0.00972 0.00961 1.92025 A6 1.91063 0.01858 0.00000 0.02644 0.02626 1.93689 A7 1.91064 -0.01064 0.00000 -0.01563 -0.01566 1.89498 A8 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A9 1.91063 0.00705 0.00000 0.00972 0.00961 1.92025 A10 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A11 1.91063 0.00705 0.00000 0.00972 0.00961 1.92025 A12 1.91063 0.01858 0.00000 0.02644 0.02626 1.93689 A13 1.91064 -0.01064 0.00000 -0.01563 -0.01566 1.89498 A14 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A15 1.91063 0.00705 0.00000 0.00972 0.00961 1.92025 A16 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A17 1.91063 0.00705 0.00000 0.00972 0.00961 1.92025 A18 1.91063 0.01858 0.00000 0.02644 0.02626 1.93689 A19 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90818 A20 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90818 A21 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90818 D1 1.04719 0.00388 0.00000 0.00662 0.00667 1.05387 D2 3.14159 0.00053 0.00000 0.00062 0.00068 -3.14092 D3 -3.14159 -0.00053 0.00000 -0.00062 -0.00068 3.14092 D4 -1.04719 -0.00388 0.00000 -0.00662 -0.00667 -1.05387 D5 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D6 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 D7 3.14159 0.00053 0.00000 0.00062 0.00068 -3.14092 D8 1.04719 0.00388 0.00000 0.00662 0.00667 1.05387 D9 -1.04719 -0.00388 0.00000 -0.00662 -0.00667 -1.05387 D10 -3.14159 -0.00053 0.00000 -0.00062 -0.00068 3.14092 D11 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 D12 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D13 1.04719 0.00388 0.00000 0.00662 0.00667 1.05387 D14 3.14159 0.00053 0.00000 0.00062 0.00068 -3.14092 D15 -3.14159 -0.00053 0.00000 -0.00062 -0.00068 3.14092 D16 -1.04719 -0.00388 0.00000 -0.00662 -0.00667 -1.05387 D17 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D18 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 Item Value Threshold Converged? Maximum Force 0.313813 0.000450 NO RMS Force 0.076899 0.000300 NO Maximum Displacement 0.202170 0.001800 NO RMS Displacement 0.087996 0.001200 NO Predicted change in Energy=-1.257624D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.467137 0.156904 2 1 0 0.875489 1.985992 -0.199374 3 1 0 -0.875489 1.985992 -0.199374 4 1 0 0.000000 1.492913 1.239381 5 6 0 1.270578 -0.733568 0.156904 6 1 0 1.282175 -1.751191 -0.199374 7 1 0 2.157664 -0.234801 -0.199374 8 1 0 1.292901 -0.746456 1.239381 9 6 0 -1.270578 -0.733568 0.156904 10 1 0 -2.157664 -0.234801 -0.199374 11 1 0 -1.282175 -1.751191 -0.199374 12 1 0 -1.292901 -0.746456 1.239381 13 16 0 0.000000 0.000000 -0.365857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078251 0.000000 3 H 1.078251 1.750977 0.000000 4 H 1.082783 1.754885 1.754885 0.000000 5 C 2.541156 2.771108 3.482606 2.782686 0.000000 6 H 3.482606 3.759246 4.315327 3.773354 1.078251 7 H 2.771108 2.564350 3.759246 3.116171 1.078251 8 H 2.782686 3.116171 3.773354 2.585801 1.082783 9 C 2.541156 3.482606 2.771108 2.782686 2.541156 10 H 2.771108 3.759246 2.564350 3.116171 3.482606 11 H 3.482606 4.315327 3.759246 3.773354 2.771108 12 H 2.782686 3.773354 3.116171 2.585801 2.782686 13 S 1.557488 2.176778 2.176778 2.192162 1.557488 6 7 8 9 10 6 H 0.000000 7 H 1.750977 0.000000 8 H 1.754885 1.754885 0.000000 9 C 2.771108 3.482606 2.782686 0.000000 10 H 3.759246 4.315327 3.773354 1.078251 0.000000 11 H 2.564350 3.759246 3.116171 1.078251 1.750977 12 H 3.116171 3.773354 2.585801 1.082783 1.754885 13 S 2.176778 2.176778 2.192162 1.557488 2.176778 11 12 13 11 H 0.000000 12 H 1.754885 0.000000 13 S 2.176778 2.192162 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 1.467137 -0.168707 2 1 0 -0.875489 1.985992 0.187570 3 1 0 0.875489 1.985992 0.187570 4 1 0 0.000000 1.492913 -1.251184 5 6 0 -1.270578 -0.733568 -0.168707 6 1 0 -1.282175 -1.751191 0.187570 7 1 0 -2.157664 -0.234801 0.187570 8 1 0 -1.292901 -0.746456 -1.251184 9 6 0 1.270578 -0.733568 -0.168707 10 1 0 2.157664 -0.234801 0.187570 11 1 0 1.282175 -1.751191 0.187570 12 1 0 1.292901 -0.746456 -1.251184 13 16 0 0.000000 0.000000 0.354054 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6286560 7.6286560 4.4837530 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 207.9441060400 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= 2.70D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3+_OPT.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) (E) (E) (A2) (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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.573752346 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0017 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 0.139182517 0.065803395 2 1 0.006612068 0.008089204 -0.003747234 3 1 -0.006612068 0.008089204 -0.003747234 4 1 0.000000000 0.008449198 0.012867214 5 6 0.120535596 -0.069591259 0.065803395 6 1 0.003699422 -0.009770821 -0.003747234 7 1 0.010311490 0.001681617 -0.003747234 8 1 0.007317220 -0.004224599 0.012867214 9 6 -0.120535596 -0.069591259 0.065803395 10 1 -0.010311490 0.001681617 -0.003747234 11 1 -0.003699422 -0.009770821 -0.003747234 12 1 -0.007317220 -0.004224599 0.012867214 13 16 0.000000000 0.000000000 -0.213528424 ------------------------------------------------------------------- Cartesian Forces: Max 0.213528424 RMS 0.055040779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178197157 RMS 0.043669450 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11625610 RMS(Int)= 0.03176774 Iteration 2 RMS(Cart)= 0.05994537 RMS(Int)= 0.00048146 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00048133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048133 ClnCor: largest displacement from symmetrization is 4.08D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R2 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R3 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R4 2.94323 0.17820 0.33066 0.00000 0.33066 3.27388 R5 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R6 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R7 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R8 2.94323 0.17820 0.33066 0.00000 0.33066 3.27388 R9 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R10 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R11 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R12 2.94323 0.17820 0.33066 0.00000 0.33066 3.27388 A1 1.89498 -0.00454 -0.03132 0.00000 -0.03144 1.86354 A2 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A3 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A4 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A5 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A6 1.93689 0.01160 0.05252 0.00000 0.05149 1.98839 A7 1.89498 -0.00454 -0.03132 0.00000 -0.03144 1.86354 A8 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A9 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A10 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A11 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A12 1.93689 0.01160 0.05252 0.00000 0.05149 1.98839 A13 1.89498 -0.00454 -0.03132 0.00000 -0.03144 1.86354 A14 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A15 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A16 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A17 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A18 1.93689 0.01160 0.05252 0.00000 0.05149 1.98839 A19 1.90818 -0.00227 -0.00492 0.00000 -0.00498 1.90320 A20 1.90818 -0.00227 -0.00492 0.00000 -0.00498 1.90320 A21 1.90818 -0.00227 -0.00492 0.00000 -0.00498 1.90320 D1 1.05387 0.00485 0.01334 0.00000 0.01365 1.06751 D2 -3.14092 -0.00065 0.00136 0.00000 0.00168 -3.13923 D3 3.14092 0.00065 -0.00136 0.00000 -0.00168 3.13923 D4 -1.05387 -0.00485 -0.01334 0.00000 -0.01365 -1.06751 D5 -1.04420 0.00275 0.00599 0.00000 0.00598 -1.03822 D6 1.04420 -0.00275 -0.00599 0.00000 -0.00598 1.03822 D7 -3.14092 -0.00065 0.00136 0.00000 0.00168 -3.13923 D8 1.05387 0.00485 0.01334 0.00000 0.01365 1.06751 D9 -1.05387 -0.00485 -0.01334 0.00000 -0.01365 -1.06751 D10 3.14092 0.00065 -0.00136 0.00000 -0.00168 3.13923 D11 1.04420 -0.00275 -0.00599 0.00000 -0.00598 1.03822 D12 -1.04420 0.00275 0.00599 0.00000 0.00598 -1.03822 D13 1.05387 0.00485 0.01334 0.00000 0.01365 1.06751 D14 -3.14092 -0.00065 0.00136 0.00000 0.00168 -3.13923 D15 3.14092 0.00065 -0.00136 0.00000 -0.00168 3.13923 D16 -1.05387 -0.00485 -0.01334 0.00000 -0.01365 -1.06751 D17 -1.04420 0.00275 0.00599 0.00000 0.00598 -1.03822 D18 1.04420 -0.00275 -0.00599 0.00000 -0.00598 1.03822 Item Value Threshold Converged? Maximum Force 0.178197 0.000450 NO RMS Force 0.043669 0.000300 NO Maximum Displacement 0.404588 0.001800 NO RMS Displacement 0.175622 0.001200 NO Predicted change in Energy=-4.357498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.629078 0.156384 2 1 0 0.878731 2.176679 -0.199205 3 1 0 -0.878731 2.176679 -0.199205 4 1 0 0.000000 1.707012 1.261991 5 6 0 1.410823 -0.814539 0.156384 6 1 0 1.445694 -1.849343 -0.199205 7 1 0 2.324425 -0.327336 -0.199205 8 1 0 1.478316 -0.853506 1.261991 9 6 0 -1.410823 -0.814539 0.156384 10 1 0 -2.324425 -0.327336 -0.199205 11 1 0 -1.445694 -1.849343 -0.199205 12 1 0 -1.478316 -0.853506 1.261991 13 16 0 0.000000 0.000000 -0.433141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094751 0.000000 3 H 1.094751 1.757462 0.000000 4 H 1.108350 1.768573 1.768573 0.000000 5 C 2.821646 3.058913 3.783634 3.093705 0.000000 6 H 3.783634 4.065747 4.648850 4.107650 1.094751 7 H 3.058913 2.891387 4.065747 3.417107 1.094751 8 H 3.093705 3.417107 4.107650 2.956631 1.108350 9 C 2.821646 3.783634 3.058913 3.093705 2.821646 10 H 3.058913 4.065747 2.891387 3.417107 3.783634 11 H 3.783634 4.648850 4.065747 4.107650 3.058913 12 H 3.093705 4.107650 3.417107 2.956631 3.093705 13 S 1.732465 2.358988 2.358988 2.405694 1.732465 6 7 8 9 10 6 H 0.000000 7 H 1.757462 0.000000 8 H 1.768573 1.768573 0.000000 9 C 3.058913 3.783634 3.093705 0.000000 10 H 4.065747 4.648850 4.107650 1.094751 0.000000 11 H 2.891387 4.065747 3.417107 1.094751 1.757462 12 H 3.417107 4.107650 2.956631 1.108350 1.768573 13 S 2.358988 2.358988 2.405694 1.732465 2.358988 11 12 13 11 H 0.000000 12 H 1.768573 0.000000 13 S 2.358988 2.405694 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 1.629078 -0.191840 2 1 0 -0.878731 2.176679 0.163750 3 1 0 0.878731 2.176679 0.163750 4 1 0 0.000000 1.707012 -1.297447 5 6 0 -1.410823 -0.814539 -0.191840 6 1 0 -1.445694 -1.849343 0.163750 7 1 0 -2.324425 -0.327336 0.163750 8 1 0 -1.478316 -0.853506 -1.297447 9 6 0 1.410823 -0.814539 -0.191840 10 1 0 2.324425 -0.327336 0.163750 11 1 0 1.445694 -1.849343 0.163750 12 1 0 1.478316 -0.853506 -1.297447 13 16 0 0.000000 0.000000 0.397685 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2888901 6.2888901 3.6709553 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 190.3422775248 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= 5.05D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3+_OPT.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) (E) (E) (A2) (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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.667843056 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0046 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 0.038802968 0.037050404 2 1 0.000823739 -0.006098470 -0.004334249 3 1 -0.000823739 -0.006098470 -0.004334249 4 1 0.000000000 -0.004326976 -0.007252564 5 6 0.033604356 -0.019401484 0.037050404 6 1 -0.005693300 0.002335856 -0.004334249 7 1 -0.004869561 0.003762614 -0.004334249 8 1 -0.003747271 0.002163488 -0.007252564 9 6 -0.033604356 -0.019401484 0.037050404 10 1 0.004869561 0.003762614 -0.004334249 11 1 0.005693300 0.002335856 -0.004334249 12 1 0.003747271 0.002163488 -0.007252564 13 16 0.000000000 0.000000000 -0.063388024 ------------------------------------------------------------------- Cartesian Forces: Max 0.063388024 RMS 0.018402307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028139437 RMS 0.008455940 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09233 Eigenvalues --- 0.09233 0.09233 0.09497 0.09497 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17536 Eigenvalues --- 0.17536 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37946 Eigenvalues --- 0.45184 0.87536 0.87536 RFO step: Lambda=-1.27834507D-02 EMin= 4.73557122D-02 Quartic linear search produced a step of 0.27199. Iteration 1 RMS(Cart)= 0.02834134 RMS(Int)= 0.00292878 Iteration 2 RMS(Cart)= 0.00398352 RMS(Int)= 0.00126436 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00126435 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126435 ClnCor: largest displacement from symmetrization is 6.71D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R2 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R3 2.09448 -0.00754 0.01314 -0.02488 -0.01174 2.08274 R4 3.27388 0.02814 0.08993 0.02341 0.11335 3.38723 R5 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R6 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R7 2.09448 -0.00754 0.01314 -0.02488 -0.01174 2.08274 R8 3.27388 0.02814 0.08993 0.02341 0.11335 3.38723 R9 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R10 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R11 2.09448 -0.00754 0.01314 -0.02488 -0.01174 2.08274 R12 3.27388 0.02814 0.08993 0.02341 0.11335 3.38723 A1 1.86354 0.00639 -0.00855 0.03593 0.02525 1.88879 A2 1.86381 0.00634 -0.00858 0.04645 0.03780 1.90161 A3 1.93888 -0.00827 0.00507 -0.05762 -0.05356 1.88532 A4 1.86381 0.00634 -0.00858 0.04645 0.03780 1.90161 A5 1.93888 -0.00827 0.00507 -0.05762 -0.05356 1.88532 A6 1.98839 -0.00106 0.01401 -0.00387 0.01005 1.99844 A7 1.86354 0.00639 -0.00855 0.03593 0.02525 1.88879 A8 1.86381 0.00634 -0.00858 0.04645 0.03780 1.90161 A9 1.93888 -0.00827 0.00507 -0.05762 -0.05356 1.88532 A10 1.86381 0.00634 -0.00858 0.04645 0.03780 1.90161 A11 1.93888 -0.00827 0.00507 -0.05762 -0.05356 1.88532 A12 1.98839 -0.00106 0.01401 -0.00387 0.01005 1.99844 A13 1.86354 0.00639 -0.00855 0.03593 0.02525 1.88879 A14 1.86381 0.00634 -0.00858 0.04645 0.03780 1.90161 A15 1.93888 -0.00827 0.00507 -0.05762 -0.05356 1.88532 A16 1.86381 0.00634 -0.00858 0.04645 0.03780 1.90161 A17 1.93888 -0.00827 0.00507 -0.05762 -0.05356 1.88532 A18 1.98839 -0.00106 0.01401 -0.00387 0.01005 1.99844 A19 1.90320 -0.00322 -0.00135 -0.04602 -0.05126 1.85194 A20 1.90320 -0.00322 -0.00135 -0.04602 -0.05126 1.85194 A21 1.90320 -0.00322 -0.00135 -0.04602 -0.05126 1.85194 D1 1.06751 0.00520 0.00371 0.06976 0.07195 1.13946 D2 -3.13923 -0.00246 0.00046 -0.03980 -0.03957 3.10438 D3 3.13923 0.00246 -0.00046 0.03980 0.03957 -3.10438 D4 -1.06751 -0.00520 -0.00371 -0.06976 -0.07195 -1.13946 D5 -1.03822 0.00383 0.00163 0.05478 0.05576 -0.98246 D6 1.03822 -0.00383 -0.00163 -0.05478 -0.05576 0.98246 D7 -3.13923 -0.00246 0.00046 -0.03980 -0.03957 3.10438 D8 1.06751 0.00520 0.00371 0.06976 0.07195 1.13946 D9 -1.06751 -0.00520 -0.00371 -0.06976 -0.07195 -1.13946 D10 3.13923 0.00246 -0.00046 0.03980 0.03957 -3.10438 D11 1.03822 -0.00383 -0.00163 -0.05478 -0.05576 0.98246 D12 -1.03822 0.00383 0.00163 0.05478 0.05576 -0.98246 D13 1.06751 0.00520 0.00371 0.06976 0.07195 1.13946 D14 -3.13923 -0.00246 0.00046 -0.03980 -0.03957 3.10438 D15 3.13923 0.00246 -0.00046 0.03980 0.03957 -3.10438 D16 -1.06751 -0.00520 -0.00371 -0.06976 -0.07195 -1.13946 D17 -1.03822 0.00383 0.00163 0.05478 0.05576 -0.98246 D18 1.03822 -0.00383 -0.00163 -0.05478 -0.05576 0.98246 Item Value Threshold Converged? Maximum Force 0.028139 0.000450 NO RMS Force 0.008456 0.000300 NO Maximum Displacement 0.158768 0.001800 NO RMS Displacement 0.028719 0.001200 NO Predicted change in Energy=-7.215914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.654144 0.173254 2 1 0 0.888530 2.177626 -0.200052 3 1 0 -0.888530 2.177626 -0.200052 4 1 0 0.000000 1.689669 1.274821 5 6 0 1.432531 -0.827072 0.173254 6 1 0 1.441615 -1.858302 -0.200052 7 1 0 2.330144 -0.319324 -0.200052 8 1 0 1.463296 -0.844834 1.274821 9 6 0 -1.432531 -0.827072 0.173254 10 1 0 -2.330144 -0.319324 -0.200052 11 1 0 -1.441615 -1.858302 -0.200052 12 1 0 -1.463296 -0.844834 1.274821 13 16 0 0.000000 0.000000 -0.517157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096757 0.000000 3 H 1.096757 1.777059 0.000000 4 H 1.102139 1.789648 1.789648 0.000000 5 C 2.865062 3.076281 3.815087 3.098319 0.000000 6 H 3.815087 4.073649 4.660288 4.103852 1.096757 7 H 3.076281 2.883229 4.073649 3.411873 1.096757 8 H 3.098319 3.411873 4.103852 2.926592 1.102139 9 C 2.865062 3.815087 3.076281 3.098319 2.865062 10 H 3.076281 4.073649 2.883229 3.411873 3.815087 11 H 3.815087 4.660288 4.073649 4.103852 3.076281 12 H 3.098319 4.103852 3.411873 2.926592 3.098319 13 S 1.792446 2.373203 2.373203 2.462959 1.792446 6 7 8 9 10 6 H 0.000000 7 H 1.777059 0.000000 8 H 1.789648 1.789648 0.000000 9 C 3.076281 3.815087 3.098319 0.000000 10 H 4.073649 4.660288 4.103852 1.096757 0.000000 11 H 2.883229 4.073649 3.411873 1.096757 1.777059 12 H 3.411873 4.103852 2.926592 1.102139 1.789648 13 S 2.373203 2.373203 2.462959 1.792446 2.373203 11 12 13 11 H 0.000000 12 H 1.789648 0.000000 13 S 2.373203 2.462959 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 1.654144 -0.232133 2 1 0 -0.888530 2.177626 0.141174 3 1 0 0.888530 2.177626 0.141174 4 1 0 0.000000 1.689669 -1.333700 5 6 0 -1.432531 -0.827072 -0.232133 6 1 0 -1.441615 -1.858302 0.141174 7 1 0 -2.330144 -0.319324 0.141174 8 1 0 -1.463296 -0.844834 -1.333700 9 6 0 1.432531 -0.827072 -0.232133 10 1 0 2.330144 -0.319324 0.141174 11 1 0 1.441615 -1.858302 0.141174 12 1 0 1.463296 -0.844834 -1.333700 13 16 0 0.000000 0.000000 0.458278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9936526 5.9936526 3.5948573 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 186.6236741066 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= 5.03D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3+_OPT.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) (E) (E) (A1) (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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680127323 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -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 6 0.000000000 0.015877140 0.012828377 2 1 -0.001839052 -0.003214308 -0.001016280 3 1 0.001839052 -0.003214308 -0.001016280 4 1 0.000000000 -0.005330792 -0.005786795 5 6 0.013750007 -0.007938570 0.012828377 6 1 -0.001864147 0.003199820 -0.001016280 7 1 -0.003703199 0.000014488 -0.001016280 8 1 -0.004616601 0.002665396 -0.005786795 9 6 -0.013750007 -0.007938570 0.012828377 10 1 0.003703199 0.000014488 -0.001016280 11 1 0.001864147 0.003199820 -0.001016280 12 1 0.004616601 0.002665396 -0.005786795 13 16 0.000000000 0.000000000 -0.015027068 ------------------------------------------------------------------- Cartesian Forces: Max 0.015877140 RMS 0.006698562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006236523 RMS 0.003400596 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.22D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0983D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05983 0.09319 Eigenvalues --- 0.09319 0.09319 0.09914 0.09914 0.09953 Eigenvalues --- 0.14566 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16495 0.16495 Eigenvalues --- 0.17574 0.31911 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37400 Eigenvalues --- 0.38661 0.87536 0.87536 RFO step: Lambda=-2.67208915D-03 EMin= 4.73557122D-02 Quartic linear search produced a step of 0.48880. Iteration 1 RMS(Cart)= 0.04935976 RMS(Int)= 0.00276994 Iteration 2 RMS(Cart)= 0.00309411 RMS(Int)= 0.00136347 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00136346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136346 ClnCor: largest displacement from symmetrization is 7.09D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R2 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R3 2.08274 -0.00596 -0.00574 -0.01353 -0.01926 2.06348 R4 3.38723 0.00573 0.05540 0.00017 0.05557 3.44280 R5 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R6 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R7 2.08274 -0.00596 -0.00574 -0.01353 -0.01926 2.06348 R8 3.38723 0.00573 0.05540 0.00017 0.05557 3.44280 R9 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R10 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R11 2.08274 -0.00596 -0.00574 -0.01353 -0.01926 2.06348 R12 3.38723 0.00573 0.05540 0.00017 0.05557 3.44280 A1 1.88879 0.00207 0.01234 0.00482 0.01574 1.90453 A2 1.90161 0.00433 0.01848 0.02026 0.03822 1.93983 A3 1.88532 -0.00210 -0.02618 0.00440 -0.02265 1.86267 A4 1.90161 0.00433 0.01848 0.02026 0.03822 1.93983 A5 1.88532 -0.00210 -0.02618 0.00440 -0.02265 1.86267 A6 1.99844 -0.00624 0.00491 -0.05196 -0.04755 1.95089 A7 1.88879 0.00207 0.01234 0.00482 0.01574 1.90453 A8 1.90161 0.00433 0.01848 0.02026 0.03822 1.93983 A9 1.88532 -0.00210 -0.02618 0.00440 -0.02265 1.86267 A10 1.90161 0.00433 0.01848 0.02026 0.03822 1.93983 A11 1.88532 -0.00210 -0.02618 0.00440 -0.02265 1.86267 A12 1.99844 -0.00624 0.00491 -0.05196 -0.04755 1.95089 A13 1.88879 0.00207 0.01234 0.00482 0.01574 1.90453 A14 1.90161 0.00433 0.01848 0.02026 0.03822 1.93983 A15 1.88532 -0.00210 -0.02618 0.00440 -0.02265 1.86267 A16 1.90161 0.00433 0.01848 0.02026 0.03822 1.93983 A17 1.88532 -0.00210 -0.02618 0.00440 -0.02265 1.86267 A18 1.99844 -0.00624 0.00491 -0.05196 -0.04755 1.95089 A19 1.85194 -0.00187 -0.02505 -0.01754 -0.04725 1.80469 A20 1.85194 -0.00187 -0.02505 -0.01754 -0.04725 1.80469 A21 1.85194 -0.00187 -0.02505 -0.01754 -0.04725 1.80469 D1 1.13946 0.00175 0.03517 0.01231 0.04616 1.18562 D2 3.10438 -0.00197 -0.01934 -0.02264 -0.04150 3.06288 D3 -3.10438 0.00197 0.01934 0.02264 0.04150 -3.06288 D4 -1.13946 -0.00175 -0.03517 -0.01231 -0.04616 -1.18562 D5 -0.98246 0.00186 0.02725 0.01747 0.04383 -0.93863 D6 0.98246 -0.00186 -0.02725 -0.01747 -0.04383 0.93863 D7 3.10438 -0.00197 -0.01934 -0.02264 -0.04150 3.06288 D8 1.13946 0.00175 0.03517 0.01231 0.04616 1.18562 D9 -1.13946 -0.00175 -0.03517 -0.01231 -0.04616 -1.18562 D10 -3.10438 0.00197 0.01934 0.02264 0.04150 -3.06288 D11 0.98246 -0.00186 -0.02725 -0.01747 -0.04383 0.93863 D12 -0.98246 0.00186 0.02725 0.01747 0.04383 -0.93863 D13 1.13946 0.00175 0.03517 0.01231 0.04616 1.18562 D14 3.10438 -0.00197 -0.01934 -0.02264 -0.04150 3.06288 D15 -3.10438 0.00197 0.01934 0.02264 0.04150 -3.06288 D16 -1.13946 -0.00175 -0.03517 -0.01231 -0.04616 -1.18562 D17 -0.98246 0.00186 0.02725 0.01747 0.04383 -0.93863 D18 0.98246 -0.00186 -0.02725 -0.01747 -0.04383 0.93863 Item Value Threshold Converged? Maximum Force 0.006237 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.189758 0.001800 NO RMS Displacement 0.051284 0.001200 NO Predicted change in Energy=-2.531925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.650942 0.178512 2 1 0 0.890695 2.168732 -0.187170 3 1 0 -0.890695 2.168732 -0.187170 4 1 0 0.000000 1.589253 1.268714 5 6 0 1.429758 -0.825471 0.178512 6 1 0 1.432830 -1.855730 -0.187170 7 1 0 2.323524 -0.313002 -0.187170 8 1 0 1.376334 -0.794627 1.268714 9 6 0 -1.429758 -0.825471 0.178512 10 1 0 -2.323524 -0.313002 -0.187170 11 1 0 -1.432830 -1.855730 -0.187170 12 1 0 -1.376334 -0.794627 1.268714 13 16 0 0.000000 0.000000 -0.591901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093237 1.781389 0.000000 4 H 1.091946 1.802424 1.802424 0.000000 5 C 2.859516 3.064240 3.805716 3.010588 0.000000 6 H 3.805716 4.060814 4.647049 4.005061 1.093237 7 H 3.064240 2.865659 4.060814 3.337205 1.093237 8 H 3.010588 3.337205 4.005061 2.752667 1.091946 9 C 2.859516 3.805716 3.064240 3.010588 2.859516 10 H 3.064240 4.060814 2.865659 3.337205 3.805716 11 H 3.805716 4.647049 4.060814 4.005061 3.064240 12 H 3.010588 4.005061 3.337205 2.752667 3.010588 13 S 1.821853 2.379190 2.379190 2.446960 1.821853 6 7 8 9 10 6 H 0.000000 7 H 1.781389 0.000000 8 H 1.802424 1.802424 0.000000 9 C 3.064240 3.805716 3.010588 0.000000 10 H 4.060814 4.647049 4.005061 1.093237 0.000000 11 H 2.865659 4.060814 3.337205 1.093237 1.781389 12 H 3.337205 4.005061 2.752667 1.091946 1.802424 13 S 2.379190 2.379190 2.446960 1.821853 2.379190 11 12 13 11 H 0.000000 12 H 1.802424 0.000000 13 S 2.379190 2.446960 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 1.650942 -0.261630 2 1 0 -0.890695 2.168732 0.104052 3 1 0 0.890695 2.168732 0.104052 4 1 0 0.000000 1.589253 -1.351832 5 6 0 -1.429758 -0.825471 -0.261630 6 1 0 -1.432830 -1.855730 0.104052 7 1 0 -2.323524 -0.313002 0.104052 8 1 0 -1.376334 -0.794627 -1.351832 9 6 0 1.429758 -0.825471 -0.261630 10 1 0 2.323524 -0.313002 0.104052 11 1 0 1.432830 -1.855730 0.104052 12 1 0 1.376334 -0.794627 -1.351832 13 16 0 0.000000 0.000000 0.508783 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8984123 5.8984123 3.6359007 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 185.7221787740 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= 4.84D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3+_OPT.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) (E) (E) (A1) (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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683110613 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -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 6 0.000000000 0.001657433 -0.001568955 2 1 -0.000745795 -0.000174513 0.000777440 3 1 0.000745795 -0.000174513 0.000777440 4 1 0.000000000 -0.001258014 -0.000595022 5 6 0.001435379 -0.000828717 -0.001568955 6 1 0.000221765 0.000733134 0.000777440 7 1 -0.000524030 -0.000558621 0.000777440 8 1 -0.001089472 0.000629007 -0.000595022 9 6 -0.001435379 -0.000828717 -0.001568955 10 1 0.000524030 -0.000558621 0.000777440 11 1 -0.000221765 0.000733134 0.000777440 12 1 0.001089472 0.000629007 -0.000595022 13 16 0.000000000 0.000000000 0.001827291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827291 RMS 0.000904710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403165 RMS 0.000821963 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.98D-03 DEPred=-2.53D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0139D-01 Trust test= 1.18D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05334 0.09635 Eigenvalues --- 0.09635 0.09635 0.10116 0.10116 0.10196 Eigenvalues --- 0.14560 0.15687 0.15687 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17984 0.32217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38378 0.87536 0.87536 RFO step: Lambda=-1.87573647D-04 EMin= 4.73557122D-02 Quartic linear search produced a step of 0.10540. Iteration 1 RMS(Cart)= 0.01501618 RMS(Int)= 0.00018865 Iteration 2 RMS(Cart)= 0.00016290 RMS(Int)= 0.00010379 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010379 ClnCor: largest displacement from symmetrization is 3.52D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06311 R2 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06311 R3 2.06348 -0.00052 -0.00203 -0.00018 -0.00221 2.06127 R4 3.44280 -0.00021 0.00586 -0.00198 0.00387 3.44668 R5 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06311 R6 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06311 R7 2.06348 -0.00052 -0.00203 -0.00018 -0.00221 2.06127 R8 3.44280 -0.00021 0.00586 -0.00198 0.00387 3.44668 R9 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06311 R10 2.06592 -0.00095 -0.00070 -0.00210 -0.00280 2.06311 R11 2.06348 -0.00052 -0.00203 -0.00018 -0.00221 2.06127 R12 3.44280 -0.00021 0.00586 -0.00198 0.00387 3.44668 A1 1.90453 -0.00013 0.00166 0.00085 0.00243 1.90697 A2 1.93983 0.00026 0.00403 -0.00152 0.00245 1.94228 A3 1.86267 0.00104 -0.00239 0.00805 0.00560 1.86827 A4 1.93983 0.00026 0.00403 -0.00152 0.00245 1.94228 A5 1.86267 0.00104 -0.00239 0.00805 0.00560 1.86827 A6 1.95089 -0.00240 -0.00501 -0.01302 -0.01809 1.93279 A7 1.90453 -0.00013 0.00166 0.00085 0.00243 1.90697 A8 1.93983 0.00026 0.00403 -0.00152 0.00245 1.94228 A9 1.86267 0.00104 -0.00239 0.00805 0.00560 1.86827 A10 1.93983 0.00026 0.00403 -0.00152 0.00245 1.94228 A11 1.86267 0.00104 -0.00239 0.00805 0.00560 1.86827 A12 1.95089 -0.00240 -0.00501 -0.01302 -0.01809 1.93279 A13 1.90453 -0.00013 0.00166 0.00085 0.00243 1.90697 A14 1.93983 0.00026 0.00403 -0.00152 0.00245 1.94228 A15 1.86267 0.00104 -0.00239 0.00805 0.00560 1.86827 A16 1.93983 0.00026 0.00403 -0.00152 0.00245 1.94228 A17 1.86267 0.00104 -0.00239 0.00805 0.00560 1.86827 A18 1.95089 -0.00240 -0.00501 -0.01302 -0.01809 1.93279 A19 1.80469 -0.00030 -0.00498 -0.00188 -0.00721 1.79748 A20 1.80469 -0.00030 -0.00498 -0.00188 -0.00721 1.79748 A21 1.80469 -0.00030 -0.00498 -0.00188 -0.00721 1.79748 D1 1.18562 -0.00017 0.00487 -0.00278 0.00200 1.18763 D2 3.06288 -0.00069 -0.00437 -0.00603 -0.01034 3.05254 D3 -3.06288 0.00069 0.00437 0.00603 0.01034 -3.05254 D4 -1.18562 0.00017 -0.00487 0.00278 -0.00200 -1.18763 D5 -0.93863 0.00026 0.00462 0.00162 0.00617 -0.93246 D6 0.93863 -0.00026 -0.00462 -0.00162 -0.00617 0.93246 D7 3.06288 -0.00069 -0.00437 -0.00603 -0.01034 3.05254 D8 1.18562 -0.00017 0.00487 -0.00278 0.00200 1.18763 D9 -1.18562 0.00017 -0.00487 0.00278 -0.00200 -1.18763 D10 -3.06288 0.00069 0.00437 0.00603 0.01034 -3.05254 D11 0.93863 -0.00026 -0.00462 -0.00162 -0.00617 0.93246 D12 -0.93863 0.00026 0.00462 0.00162 0.00617 -0.93246 D13 1.18562 -0.00017 0.00487 -0.00278 0.00200 1.18763 D14 3.06288 -0.00069 -0.00437 -0.00603 -0.01034 3.05254 D15 -3.06288 0.00069 0.00437 0.00603 0.01034 -3.05254 D16 -1.18562 0.00017 -0.00487 0.00278 -0.00200 -1.18763 D17 -0.93863 0.00026 0.00462 0.00162 0.00617 -0.93246 D18 0.93863 -0.00026 -0.00462 -0.00162 -0.00617 0.93246 Item Value Threshold Converged? Maximum Force 0.002403 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.054994 0.001800 NO RMS Displacement 0.015060 0.001200 NO Predicted change in Energy=-1.219559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.648080 0.175263 2 1 0 0.890256 2.170675 -0.180075 3 1 0 -0.890256 2.170675 -0.180075 4 1 0 0.000000 1.560152 1.262489 5 6 0 1.427279 -0.824040 0.175263 6 1 0 1.434732 -1.856321 -0.180075 7 1 0 2.324987 -0.314354 -0.180075 8 1 0 1.351131 -0.780076 1.262489 9 6 0 -1.427279 -0.824040 0.175263 10 1 0 -2.324987 -0.314354 -0.180075 11 1 0 -1.434732 -1.856321 -0.180075 12 1 0 -1.351131 -0.780076 1.262489 13 16 0 0.000000 0.000000 -0.606050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091753 0.000000 3 H 1.091753 1.780511 0.000000 4 H 1.090776 1.801745 1.801745 0.000000 5 C 2.854558 3.063165 3.803360 2.983883 0.000000 6 H 3.803360 4.063638 4.649975 3.976397 1.091753 7 H 3.063165 2.869464 4.063638 3.316674 1.091753 8 H 2.983883 3.316674 3.976397 2.702262 1.090776 9 C 2.854558 3.803360 3.063165 2.983883 2.854558 10 H 3.063165 4.063638 2.869464 3.316674 3.803360 11 H 3.803360 4.649975 4.063638 3.976397 3.063165 12 H 2.983883 3.976397 3.316674 2.702262 2.983883 13 S 1.823902 2.384500 2.384500 2.434237 1.823902 6 7 8 9 10 6 H 0.000000 7 H 1.780511 0.000000 8 H 1.801745 1.801745 0.000000 9 C 3.063165 3.803360 2.983883 0.000000 10 H 4.063638 4.649975 3.976397 1.091753 0.000000 11 H 2.869464 4.063638 3.316674 1.091753 1.780511 12 H 3.316674 3.976397 2.702262 1.090776 1.801745 13 S 2.384500 2.384500 2.434237 1.823902 2.384500 11 12 13 11 H 0.000000 12 H 1.801745 0.000000 13 S 2.384500 2.434237 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 1.648080 -0.264450 2 1 0 -0.890256 2.170675 0.090887 3 1 0 0.890256 2.170675 0.090887 4 1 0 0.000000 1.560152 -1.351676 5 6 0 -1.427279 -0.824040 -0.264450 6 1 0 -1.434732 -1.856321 0.090887 7 1 0 -2.324987 -0.314354 0.090887 8 1 0 -1.351131 -0.780076 -1.351676 9 6 0 1.427279 -0.824040 -0.264450 10 1 0 2.324987 -0.314354 0.090887 11 1 0 1.434732 -1.856321 0.090887 12 1 0 1.351131 -0.780076 -1.351676 13 16 0 0.000000 0.000000 0.516863 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8977745 5.8977745 3.6508926 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 185.7865270660 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= 4.80D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3+_OPT.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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683253980 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -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 6 0.000000000 -0.000399476 -0.001133555 2 1 0.000045772 -0.000008194 0.000374843 3 1 -0.000045772 -0.000008194 0.000374843 4 1 0.000000000 -0.000025785 0.000290037 5 6 -0.000345956 0.000199738 -0.001133555 6 1 -0.000029983 -0.000035542 0.000374843 7 1 0.000015789 0.000043737 0.000374843 8 1 -0.000022330 0.000012892 0.000290037 9 6 0.000345956 0.000199738 -0.001133555 10 1 -0.000015789 0.000043737 0.000374843 11 1 0.000029983 -0.000035542 0.000374843 12 1 0.000022330 0.000012892 0.000290037 13 16 0.000000000 0.000000000 0.000281494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133555 RMS 0.000376325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439270 RMS 0.000234045 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.43D-04 DEPred=-1.22D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 1.4270D+00 1.4640D-01 Trust test= 1.18D+00 RLast= 4.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04715 0.04736 0.04736 0.04736 0.09206 Eigenvalues --- 0.09717 0.09717 0.09717 0.10086 0.10086 Eigenvalues --- 0.15574 0.15574 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.17077 0.32476 0.37112 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39108 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.13561877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21700 -0.21700 Iteration 1 RMS(Cart)= 0.00531106 RMS(Int)= 0.00001859 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 ClnCor: largest displacement from symmetrization is 2.68D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R2 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R3 2.06127 0.00029 -0.00048 0.00108 0.00060 2.06187 R4 3.44668 -0.00044 0.00084 -0.00166 -0.00082 3.44586 R5 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R6 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R7 2.06127 0.00029 -0.00048 0.00108 0.00060 2.06187 R8 3.44668 -0.00044 0.00084 -0.00166 -0.00082 3.44586 R9 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R10 2.06311 -0.00009 -0.00061 0.00007 -0.00054 2.06257 R11 2.06127 0.00029 -0.00048 0.00108 0.00060 2.06187 R12 3.44668 -0.00044 0.00084 -0.00166 -0.00082 3.44586 A1 1.90697 0.00007 0.00053 0.00158 0.00209 1.90905 A2 1.94228 -0.00021 0.00053 -0.00226 -0.00173 1.94055 A3 1.86827 0.00031 0.00121 0.00141 0.00261 1.87088 A4 1.94228 -0.00021 0.00053 -0.00226 -0.00173 1.94055 A5 1.86827 0.00031 0.00121 0.00141 0.00261 1.87088 A6 1.93279 -0.00021 -0.00393 0.00043 -0.00350 1.92930 A7 1.90697 0.00007 0.00053 0.00158 0.00209 1.90905 A8 1.94228 -0.00021 0.00053 -0.00226 -0.00173 1.94055 A9 1.86827 0.00031 0.00121 0.00141 0.00261 1.87088 A10 1.94228 -0.00021 0.00053 -0.00226 -0.00173 1.94055 A11 1.86827 0.00031 0.00121 0.00141 0.00261 1.87088 A12 1.93279 -0.00021 -0.00393 0.00043 -0.00350 1.92930 A13 1.90697 0.00007 0.00053 0.00158 0.00209 1.90905 A14 1.94228 -0.00021 0.00053 -0.00226 -0.00173 1.94055 A15 1.86827 0.00031 0.00121 0.00141 0.00261 1.87088 A16 1.94228 -0.00021 0.00053 -0.00226 -0.00173 1.94055 A17 1.86827 0.00031 0.00121 0.00141 0.00261 1.87088 A18 1.93279 -0.00021 -0.00393 0.00043 -0.00350 1.92930 A19 1.79748 -0.00017 -0.00157 -0.00165 -0.00324 1.79424 A20 1.79748 -0.00017 -0.00157 -0.00165 -0.00324 1.79424 A21 1.79748 -0.00017 -0.00157 -0.00165 -0.00324 1.79424 D1 1.18763 -0.00005 0.00043 -0.00022 0.00020 1.18783 D2 3.05254 -0.00034 -0.00224 -0.00301 -0.00526 3.04728 D3 -3.05254 0.00034 0.00224 0.00301 0.00526 -3.04728 D4 -1.18763 0.00005 -0.00043 0.00022 -0.00020 -1.18783 D5 -0.93246 0.00015 0.00134 0.00139 0.00273 -0.92973 D6 0.93246 -0.00015 -0.00134 -0.00139 -0.00273 0.92973 D7 3.05254 -0.00034 -0.00224 -0.00301 -0.00526 3.04728 D8 1.18763 -0.00005 0.00043 -0.00022 0.00020 1.18783 D9 -1.18763 0.00005 -0.00043 0.00022 -0.00020 -1.18783 D10 -3.05254 0.00034 0.00224 0.00301 0.00526 -3.04728 D11 0.93246 -0.00015 -0.00134 -0.00139 -0.00273 0.92973 D12 -0.93246 0.00015 0.00134 0.00139 0.00273 -0.92973 D13 1.18763 -0.00005 0.00043 -0.00022 0.00020 1.18783 D14 3.05254 -0.00034 -0.00224 -0.00301 -0.00526 3.04728 D15 -3.05254 0.00034 0.00224 0.00301 0.00526 -3.04728 D16 -1.18763 0.00005 -0.00043 0.00022 -0.00020 -1.18783 D17 -0.93246 0.00015 0.00134 0.00139 0.00273 -0.92973 D18 0.93246 -0.00015 -0.00134 -0.00139 -0.00273 0.92973 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000234 0.000300 YES Maximum Displacement 0.017551 0.001800 NO RMS Displacement 0.005322 0.001200 NO Predicted change in Energy=-1.315390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.645565 0.173289 2 1 0 0.890681 2.170285 -0.176934 3 1 0 -0.890681 2.170285 -0.176934 4 1 0 0.000000 1.550864 1.260265 5 6 0 1.425102 -0.822783 0.173289 6 1 0 1.434182 -1.856495 -0.176934 7 1 0 2.324862 -0.313791 -0.176934 8 1 0 1.343087 -0.775432 1.260265 9 6 0 -1.425102 -0.822783 0.173289 10 1 0 -2.324862 -0.313791 -0.176934 11 1 0 -1.434182 -1.856495 -0.176934 12 1 0 -1.343087 -0.775432 1.260265 13 16 0 0.000000 0.000000 -0.612302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091466 0.000000 3 H 1.091466 1.781361 0.000000 4 H 1.091094 1.800705 1.800705 0.000000 5 C 2.850203 3.060509 3.800521 2.974328 0.000000 6 H 3.800521 4.063293 4.649725 3.966423 1.091466 7 H 3.060509 2.868364 4.063293 3.308695 1.091466 8 H 2.974328 3.308695 3.966423 2.686175 1.091094 9 C 2.850203 3.800521 3.060509 2.974328 2.850203 10 H 3.060509 4.063293 2.868364 3.308695 3.800521 11 H 3.800521 4.649725 4.063293 3.966423 3.060509 12 H 2.974328 3.966423 3.308695 2.686175 2.974328 13 S 1.823469 2.386000 2.386000 2.431396 1.823469 6 7 8 9 10 6 H 0.000000 7 H 1.781361 0.000000 8 H 1.800705 1.800705 0.000000 9 C 3.060509 3.800521 2.974328 0.000000 10 H 4.063293 4.649725 3.966423 1.091466 0.000000 11 H 2.868364 4.063293 3.308695 1.091466 1.781361 12 H 3.308695 3.966423 2.686175 1.091094 1.800705 13 S 2.386000 2.386000 2.431396 1.823469 2.386000 11 12 13 11 H 0.000000 12 H 1.800705 0.000000 13 S 2.386000 2.431396 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 1.645565 -0.265346 2 1 0 -0.890681 2.170285 0.084877 3 1 0 0.890681 2.170285 0.084877 4 1 0 0.000000 1.550864 -1.352322 5 6 0 -1.425102 -0.822783 -0.265346 6 1 0 -1.434182 -1.856495 0.084877 7 1 0 -2.324862 -0.313791 0.084877 8 1 0 -1.343087 -0.775432 -1.352322 9 6 0 1.425102 -0.822783 -0.265346 10 1 0 2.324862 -0.313791 0.084877 11 1 0 1.434182 -1.856495 0.084877 12 1 0 1.343087 -0.775432 -1.352322 13 16 0 0.000000 0.000000 0.520245 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9026555 5.9026555 3.6612389 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 185.8761677980 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= 4.76D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3+_OPT.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683270528 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -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 6 0.000000000 -0.000416131 -0.000385787 2 1 0.000115809 0.000031161 0.000105176 3 1 -0.000115809 0.000031161 0.000105176 4 1 0.000000000 0.000097119 0.000159912 5 6 -0.000360380 0.000208065 -0.000385787 6 1 -0.000030918 -0.000115873 0.000105176 7 1 0.000084890 0.000084713 0.000105176 8 1 0.000084108 -0.000048560 0.000159912 9 6 0.000360380 0.000208065 -0.000385787 10 1 -0.000084890 0.000084713 0.000105176 11 1 0.000030918 -0.000115873 0.000105176 12 1 -0.000084108 -0.000048560 0.000159912 13 16 0.000000000 0.000000000 0.000046567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416131 RMS 0.000177290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238334 RMS 0.000101259 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.65D-05 DEPred=-1.32D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.4270D+00 5.6592D-02 Trust test= 1.26D+00 RLast= 1.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04381 0.04736 0.04736 0.04736 0.07885 Eigenvalues --- 0.09732 0.09732 0.09732 0.10066 0.10066 Eigenvalues --- 0.14503 0.15524 0.15524 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18854 0.31376 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37793 Eigenvalues --- 0.39044 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.41847379D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68252 -0.83643 0.15391 Iteration 1 RMS(Cart)= 0.00149462 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06257 0.00008 0.00006 0.00015 0.00021 2.06279 R2 2.06257 0.00008 0.00006 0.00015 0.00021 2.06279 R3 2.06187 0.00015 0.00075 -0.00017 0.00058 2.06245 R4 3.44586 -0.00024 -0.00115 -0.00027 -0.00143 3.44443 R5 2.06257 0.00008 0.00006 0.00015 0.00021 2.06279 R6 2.06257 0.00008 0.00006 0.00015 0.00021 2.06279 R7 2.06187 0.00015 0.00075 -0.00017 0.00058 2.06245 R8 3.44586 -0.00024 -0.00115 -0.00027 -0.00143 3.44443 R9 2.06257 0.00008 0.00006 0.00015 0.00021 2.06279 R10 2.06257 0.00008 0.00006 0.00015 0.00021 2.06279 R11 2.06187 0.00015 0.00075 -0.00017 0.00058 2.06245 R12 3.44586 -0.00024 -0.00115 -0.00027 -0.00143 3.44443 A1 1.90905 0.00004 0.00105 -0.00006 0.00099 1.91005 A2 1.94055 -0.00013 -0.00156 -0.00004 -0.00159 1.93896 A3 1.87088 0.00006 0.00092 0.00010 0.00102 1.87191 A4 1.94055 -0.00013 -0.00156 -0.00004 -0.00159 1.93896 A5 1.87088 0.00006 0.00092 0.00010 0.00102 1.87191 A6 1.92930 0.00010 0.00040 -0.00005 0.00034 1.92964 A7 1.90905 0.00004 0.00105 -0.00006 0.00099 1.91005 A8 1.94055 -0.00013 -0.00156 -0.00004 -0.00159 1.93896 A9 1.87088 0.00006 0.00092 0.00010 0.00102 1.87191 A10 1.94055 -0.00013 -0.00156 -0.00004 -0.00159 1.93896 A11 1.87088 0.00006 0.00092 0.00010 0.00102 1.87191 A12 1.92930 0.00010 0.00040 -0.00005 0.00034 1.92964 A13 1.90905 0.00004 0.00105 -0.00006 0.00099 1.91005 A14 1.94055 -0.00013 -0.00156 -0.00004 -0.00159 1.93896 A15 1.87088 0.00006 0.00092 0.00010 0.00102 1.87191 A16 1.94055 -0.00013 -0.00156 -0.00004 -0.00159 1.93896 A17 1.87088 0.00006 0.00092 0.00010 0.00102 1.87191 A18 1.92930 0.00010 0.00040 -0.00005 0.00034 1.92964 A19 1.79424 -0.00006 -0.00110 0.00010 -0.00099 1.79325 A20 1.79424 -0.00006 -0.00110 0.00010 -0.00099 1.79325 A21 1.79424 -0.00006 -0.00110 0.00010 -0.00099 1.79325 D1 1.18783 -0.00001 -0.00017 -0.00010 -0.00027 1.18756 D2 3.04728 -0.00010 -0.00200 0.00007 -0.00193 3.04535 D3 -3.04728 0.00010 0.00200 -0.00007 0.00193 -3.04535 D4 -1.18783 0.00001 0.00017 0.00010 0.00027 -1.18756 D5 -0.92973 0.00005 0.00091 -0.00008 0.00083 -0.92890 D6 0.92973 -0.00005 -0.00091 0.00008 -0.00083 0.92890 D7 3.04728 -0.00010 -0.00200 0.00007 -0.00193 3.04535 D8 1.18783 -0.00001 -0.00017 -0.00010 -0.00027 1.18756 D9 -1.18783 0.00001 0.00017 0.00010 0.00027 -1.18756 D10 -3.04728 0.00010 0.00200 -0.00007 0.00193 -3.04535 D11 0.92973 -0.00005 -0.00091 0.00008 -0.00083 0.92890 D12 -0.92973 0.00005 0.00091 -0.00008 0.00083 -0.92890 D13 1.18783 -0.00001 -0.00017 -0.00010 -0.00027 1.18756 D14 3.04728 -0.00010 -0.00200 0.00007 -0.00193 3.04535 D15 -3.04728 0.00010 0.00200 -0.00007 0.00193 -3.04535 D16 -1.18783 0.00001 0.00017 0.00010 0.00027 -1.18756 D17 -0.92973 0.00005 0.00091 -0.00008 0.00083 -0.92890 D18 0.92973 -0.00005 -0.00091 0.00008 -0.00083 0.92890 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.003575 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-2.085819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 0.172432 2 1 0 0.891086 2.169762 -0.175893 3 1 0 -0.891086 2.169762 -0.175893 4 1 0 0.000000 1.548980 1.259670 5 6 0 1.423947 -0.822116 0.172432 6 1 0 1.433526 -1.856584 -0.175893 7 1 0 2.324612 -0.313178 -0.175893 8 1 0 1.341456 -0.774490 1.259670 9 6 0 -1.423947 -0.822116 0.172432 10 1 0 -2.324612 -0.313178 -0.175893 11 1 0 -1.433526 -1.856584 -0.175893 12 1 0 -1.341456 -0.774490 1.259670 13 16 0 0.000000 0.000000 -0.614194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782171 0.000000 4 H 1.091402 1.800068 1.800068 0.000000 5 C 2.847895 3.058857 3.798953 2.971836 0.000000 6 H 3.798953 4.062721 4.649224 3.964051 1.091579 7 H 3.058857 2.867052 4.062721 3.306402 1.091579 8 H 2.971836 3.306402 3.964051 2.682912 1.091402 9 C 2.847895 3.798953 3.058857 2.971836 2.847895 10 H 3.058857 4.062721 2.867052 3.306402 3.798953 11 H 3.798953 4.649224 4.062721 3.964051 3.058857 12 H 2.971836 3.964051 3.306402 2.682912 2.971836 13 S 1.822713 2.386212 2.386212 2.431194 1.822713 6 7 8 9 10 6 H 0.000000 7 H 1.782171 0.000000 8 H 1.800068 1.800068 0.000000 9 C 3.058857 3.798953 2.971836 0.000000 10 H 4.062721 4.649224 3.964051 1.091579 0.000000 11 H 2.867052 4.062721 3.306402 1.091579 1.782171 12 H 3.306402 3.964051 2.682912 1.091402 1.800068 13 S 2.386212 2.386212 2.431194 1.822713 2.386212 11 12 13 11 H 0.000000 12 H 1.800068 0.000000 13 S 2.386212 2.431194 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265448 2 1 0 -0.891086 2.169762 0.082877 3 1 0 0.891086 2.169762 0.082877 4 1 0 0.000000 1.548980 -1.352686 5 6 0 -1.423947 -0.822116 -0.265448 6 1 0 -1.433526 -1.856584 0.082877 7 1 0 -2.324612 -0.313178 0.082877 8 1 0 -1.341456 -0.774490 -1.352686 9 6 0 1.423947 -0.822116 -0.265448 10 1 0 2.324612 -0.313178 0.082877 11 1 0 1.433526 -1.856584 0.082877 12 1 0 1.341456 -0.774490 -1.352686 13 16 0 0.000000 0.000000 0.521178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9067707 5.9067707 3.6661483 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 185.9350783921 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: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ionic liquid part 1\S(CH3)3+_OPT.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683272988 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -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 6 0.000000000 -0.000026135 0.000014012 2 1 -0.000000139 0.000001305 -0.000005813 3 1 0.000000139 0.000001305 -0.000005813 4 1 0.000000000 -0.000003462 -0.000008411 5 6 -0.000022634 0.000013068 0.000014012 6 1 0.000001200 -0.000000532 -0.000005813 7 1 0.000001060 -0.000000773 -0.000005813 8 1 -0.000002998 0.000001731 -0.000008411 9 6 0.000022634 0.000013068 0.000014012 10 1 -0.000001060 -0.000000773 -0.000005813 11 1 -0.000001200 -0.000000532 -0.000005813 12 1 0.000002998 0.000001731 -0.000008411 13 16 0.000000000 0.000000000 0.000018077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026135 RMS 0.000009373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026946 RMS 0.000007502 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -2.46D-06 DEPred=-2.09D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 1.4270D+00 2.3653D-02 Trust test= 1.18D+00 RLast= 7.88D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04466 0.04736 0.04736 0.04736 0.07978 Eigenvalues --- 0.09729 0.09729 0.09729 0.10056 0.10056 Eigenvalues --- 0.13518 0.15509 0.15509 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17950 0.30339 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37294 Eigenvalues --- 0.38739 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10124 -0.16435 0.07840 -0.01529 Iteration 1 RMS(Cart)= 0.00007300 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 2.85D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06279 R2 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06279 R3 2.06245 -0.00001 -0.00001 0.00000 -0.00002 2.06244 R4 3.44443 -0.00003 -0.00003 -0.00006 -0.00009 3.44434 R5 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06279 R6 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06279 R7 2.06245 -0.00001 -0.00001 0.00000 -0.00002 2.06244 R8 3.44443 -0.00003 -0.00003 -0.00006 -0.00009 3.44434 R9 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06279 R10 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06279 R11 2.06245 -0.00001 -0.00001 0.00000 -0.00002 2.06244 R12 3.44443 -0.00003 -0.00003 -0.00006 -0.00009 3.44434 A1 1.91005 0.00000 0.00001 -0.00003 -0.00002 1.91002 A2 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A3 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87191 A4 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A5 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87191 A6 1.92964 0.00000 -0.00002 0.00000 -0.00002 1.92962 A7 1.91005 0.00000 0.00001 -0.00003 -0.00002 1.91002 A8 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A9 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87191 A10 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A11 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87191 A12 1.92964 0.00000 -0.00002 0.00000 -0.00002 1.92962 A13 1.91005 0.00000 0.00001 -0.00003 -0.00002 1.91002 A14 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A15 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87191 A16 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A17 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87191 A18 1.92964 0.00000 -0.00002 0.00000 -0.00002 1.92962 A19 1.79325 0.00000 -0.00001 -0.00003 -0.00004 1.79321 A20 1.79325 0.00000 -0.00001 -0.00003 -0.00004 1.79321 A21 1.79325 0.00000 -0.00001 -0.00003 -0.00004 1.79321 D1 1.18756 0.00000 -0.00001 0.00006 0.00005 1.18760 D2 3.04535 0.00000 -0.00002 0.00000 -0.00002 3.04533 D3 -3.04535 0.00000 0.00002 0.00000 0.00002 -3.04533 D4 -1.18756 0.00000 0.00001 -0.00006 -0.00005 -1.18760 D5 -0.92890 0.00000 0.00001 0.00003 0.00003 -0.92886 D6 0.92890 0.00000 -0.00001 -0.00003 -0.00003 0.92886 D7 3.04535 0.00000 -0.00002 0.00000 -0.00002 3.04533 D8 1.18756 0.00000 -0.00001 0.00006 0.00005 1.18760 D9 -1.18756 0.00000 0.00001 -0.00006 -0.00005 -1.18760 D10 -3.04535 0.00000 0.00002 0.00000 0.00002 -3.04533 D11 0.92890 0.00000 -0.00001 -0.00003 -0.00003 0.92886 D12 -0.92890 0.00000 0.00001 0.00003 0.00003 -0.92886 D13 1.18756 0.00000 -0.00001 0.00006 0.00005 1.18760 D14 3.04535 0.00000 -0.00002 0.00000 -0.00002 3.04533 D15 -3.04535 0.00000 0.00002 0.00000 0.00002 -3.04533 D16 -1.18756 0.00000 0.00001 -0.00006 -0.00005 -1.18760 D17 -0.92890 0.00000 0.00001 0.00003 0.00003 -0.92886 D18 0.92890 0.00000 -0.00001 -0.00003 -0.00003 0.92886 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-4.976448D-09 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) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8227 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4376 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0942 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2524 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0942 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2524 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5603 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4376 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0942 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2524 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0942 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2524 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5603 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4376 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0942 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2524 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0942 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2524 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5603 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7456 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7456 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7456 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0419 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4858 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.4858 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0419 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2219 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.2219 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4858 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0419 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0419 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4858 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2219 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2219 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0419 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4858 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4858 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0419 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2219 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 0.172432 2 1 0 0.891086 2.169762 -0.175893 3 1 0 -0.891086 2.169762 -0.175893 4 1 0 0.000000 1.548980 1.259670 5 6 0 1.423947 -0.822116 0.172432 6 1 0 1.433526 -1.856584 -0.175893 7 1 0 2.324612 -0.313178 -0.175893 8 1 0 1.341456 -0.774490 1.259670 9 6 0 -1.423947 -0.822116 0.172432 10 1 0 -2.324612 -0.313178 -0.175893 11 1 0 -1.433526 -1.856584 -0.175893 12 1 0 -1.341456 -0.774490 1.259670 13 16 0 0.000000 0.000000 -0.614194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782171 0.000000 4 H 1.091402 1.800068 1.800068 0.000000 5 C 2.847895 3.058857 3.798953 2.971836 0.000000 6 H 3.798953 4.062721 4.649224 3.964051 1.091579 7 H 3.058857 2.867052 4.062721 3.306402 1.091579 8 H 2.971836 3.306402 3.964051 2.682912 1.091402 9 C 2.847895 3.798953 3.058857 2.971836 2.847895 10 H 3.058857 4.062721 2.867052 3.306402 3.798953 11 H 3.798953 4.649224 4.062721 3.964051 3.058857 12 H 2.971836 3.964051 3.306402 2.682912 2.971836 13 S 1.822713 2.386212 2.386212 2.431194 1.822713 6 7 8 9 10 6 H 0.000000 7 H 1.782171 0.000000 8 H 1.800068 1.800068 0.000000 9 C 3.058857 3.798953 2.971836 0.000000 10 H 4.062721 4.649224 3.964051 1.091579 0.000000 11 H 2.867052 4.062721 3.306402 1.091579 1.782171 12 H 3.306402 3.964051 2.682912 1.091402 1.800068 13 S 2.386212 2.386212 2.431194 1.822713 2.386212 11 12 13 11 H 0.000000 12 H 1.800068 0.000000 13 S 2.386212 2.431194 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265448 2 1 0 -0.891086 2.169762 0.082877 3 1 0 0.891086 2.169762 0.082877 4 1 0 0.000000 1.548980 -1.352686 5 6 0 -1.423947 -0.822116 -0.265448 6 1 0 -1.433526 -1.856584 0.082877 7 1 0 -2.324612 -0.313178 0.082877 8 1 0 -1.341456 -0.774490 -1.352686 9 6 0 1.423947 -0.822116 -0.265448 10 1 0 2.324612 -0.313178 0.082877 11 1 0 1.433526 -1.856584 0.082877 12 1 0 1.341456 -0.774490 -1.352686 13 16 0 0.000000 0.000000 0.521178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9067707 5.9067707 3.6661483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81208 -0.66851 -0.66214 -0.66214 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17627 -0.17627 -0.13431 -0.09932 -0.05807 Alpha virt. eigenvalues -- -0.05807 -0.05752 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23368 0.25271 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45544 0.48794 0.48794 0.56395 Alpha virt. eigenvalues -- 0.58597 0.59308 0.59308 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65520 0.66938 0.71069 0.71069 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71840 0.80387 0.80387 1.09276 Alpha virt. eigenvalues -- 1.10798 1.10798 1.21618 1.24092 1.24092 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39902 1.74933 1.81891 Alpha virt. eigenvalues -- 1.81891 1.82559 1.82575 1.84392 1.84392 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91310 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15225 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16387 2.38461 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63302 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162893 0.381889 0.381889 0.376167 -0.030101 0.002098 2 H 0.381889 0.462079 -0.014791 -0.018452 -0.000572 0.000001 3 H 0.381889 -0.014791 0.462079 -0.018452 0.002098 -0.000052 4 H 0.376167 -0.018452 -0.018452 0.492240 -0.004099 0.000005 5 C -0.030101 -0.000572 0.002098 -0.004099 5.162893 0.381889 6 H 0.002098 0.000001 -0.000052 0.000005 0.381889 0.462079 7 H -0.000572 0.001494 0.000001 -0.000283 0.381889 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004022 0.376167 -0.018452 9 C -0.030101 0.002098 -0.000572 -0.004099 -0.030101 -0.000572 10 H -0.000572 0.000001 0.001494 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000572 0.001494 12 H -0.004099 0.000005 -0.000283 0.004022 -0.004099 -0.000283 13 S 0.250595 -0.030586 -0.030586 -0.032212 0.250595 -0.030586 7 8 9 10 11 12 1 C -0.000572 -0.004099 -0.030101 -0.000572 0.002098 -0.004099 2 H 0.001494 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000572 0.001494 0.000001 -0.000283 4 H -0.000283 0.004022 -0.004099 -0.000283 0.000005 0.004022 5 C 0.381889 0.376167 -0.030101 0.002098 -0.000572 -0.004099 6 H -0.014791 -0.018452 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462079 -0.018452 0.002098 -0.000052 0.000001 0.000005 8 H -0.018452 0.492240 -0.004099 0.000005 -0.000283 0.004022 9 C 0.002098 -0.004099 5.162893 0.381889 0.381889 0.376167 10 H -0.000052 0.000005 0.381889 0.462079 -0.014791 -0.018452 11 H 0.000001 -0.000283 0.381889 -0.014791 0.462079 -0.018452 12 H 0.000005 0.004022 0.376167 -0.018452 -0.018452 0.492240 13 S -0.030586 -0.032212 0.250595 -0.030586 -0.030586 -0.032212 13 1 C 0.250595 2 H -0.030586 3 H -0.030586 4 H -0.032212 5 C 0.250595 6 H -0.030586 7 H -0.030586 8 H -0.032212 9 C 0.250595 10 H -0.030586 11 H -0.030586 12 H -0.032212 13 S 14.971381 Mulliken charges: 1 1 C -0.488086 2 H 0.217170 3 H 0.217170 4 H 0.201417 5 C -0.488086 6 H 0.217170 7 H 0.217170 8 H 0.201417 9 C -0.488086 10 H 0.217170 11 H 0.217170 12 H 0.201417 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147670 5 C 0.147670 9 C 0.147670 13 S 0.556989 Electronic spatial extent (au): = 413.9815 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8893 YY= -22.8893 ZZ= -30.6372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5826 ZZ= -5.1653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0079 ZZZ= -5.4636 XYY= 0.0000 XXY= -3.0079 XXZ= 0.7836 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7836 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2185 YYYY= -194.2185 ZZZZ= -76.3868 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5830 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7395 XXZZ= -50.5200 YYZZ= -50.5200 XXYZ= 2.5830 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859350783921D+02 E-N=-1.583494279826D+03 KE= 5.151292163284D+02 Symmetry A' KE= 4.359999515837D+02 Symmetry A" KE= 7.912926474469D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|YZ137 12|09-Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||1,1|C,0.,1.6442328832,0.172432135|H ,0.8910857413,2.1697619847,-0.1758927299|H,-0.8910857413,2.1697619847, -0.1758927299|H,0.,1.5489798439,1.2596699771|C,1.4239474468,-0.8221164 42,0.172432135|H,1.4335261285,-1.8565838816,-0.1758927299|H,2.32461186 98,-0.3131781038,-0.1758927299|H,1.341455895,-0.7744899223,1.259669977 1|C,-1.4239474468,-0.822116442,0.172432135|H,-2.3246118698,-0.31317810 38,-0.1758927299|H,-1.4335261285,-1.8565838816,-0.1758927299|H,-1.3414 55895,-0.7744899223,1.2596699771|S,0.,-0.0000000002,-0.6141939563||Ver sion=EM64W-G09RevD.01|State=1-A1|HF=-517.683273|RMSD=6.462e-009|RMSF=9 .373e-006|Dipole=0.,0.,0.3797775|Quadrupole=1.9201239,1.9201239,-3.840 2479,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 09 15:20:38 2015.