Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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 29-Nov-2013 ****************************************** %Nproc=4 Will use up to 4 processors via shared memory. %mem=5Gb Default route: MaxDisk=10GB ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=3/3(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=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.12107 0.04944 -0.74571 C -0.08351 -1.02958 0.70826 C 0.03266 -0.14332 1.93139 S -1.22947 1.14787 1.7914 C -1.10169 1.37621 -0.00009 H 0.7658 -1.71581 0.6393 H -0.99852 -1.63165 0.73371 H -0.12497 -0.71846 2.84864 H 1.02114 0.32476 1.99605 H -0.62963 2.33891 -0.21379 H -2.10403 1.38042 -0.43667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.811 estimate D2E/DX2 ! ! R2 R(1,5) 1.8105 estimate D2E/DX2 ! ! R3 R(2,3) 1.5149 estimate D2E/DX2 ! ! R4 R(2,6) 1.0941 estimate D2E/DX2 ! ! R5 R(2,7) 1.0956 estimate D2E/DX2 ! ! R6 R(3,4) 1.811 estimate D2E/DX2 ! ! R7 R(3,8) 1.0941 estimate D2E/DX2 ! ! R8 R(3,9) 1.0956 estimate D2E/DX2 ! ! R9 R(4,5) 1.8105 estimate D2E/DX2 ! ! R10 R(5,10) 1.0933 estimate D2E/DX2 ! ! R11 R(5,11) 1.0933 estimate D2E/DX2 ! ! A1 A(2,1,5) 96.7316 estimate D2E/DX2 ! ! A2 A(1,2,3) 107.5322 estimate D2E/DX2 ! ! A3 A(1,2,6) 109.8285 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.1925 estimate D2E/DX2 ! ! A5 A(3,2,6) 110.9959 estimate D2E/DX2 ! ! A6 A(3,2,7) 111.5166 estimate D2E/DX2 ! ! A7 A(6,2,7) 107.7644 estimate D2E/DX2 ! ! A8 A(2,3,4) 107.5325 estimate D2E/DX2 ! ! A9 A(2,3,8) 110.9967 estimate D2E/DX2 ! ! A10 A(2,3,9) 111.5167 estimate D2E/DX2 ! ! A11 A(4,3,8) 109.828 estimate D2E/DX2 ! ! A12 A(4,3,9) 109.1919 estimate D2E/DX2 ! ! A13 A(8,3,9) 107.7642 estimate D2E/DX2 ! ! A14 A(3,4,5) 96.7317 estimate D2E/DX2 ! ! A15 A(1,5,4) 110.69 estimate D2E/DX2 ! ! A16 A(1,5,10) 109.3248 estimate D2E/DX2 ! ! A17 A(1,5,11) 109.5687 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.5689 estimate D2E/DX2 ! ! A19 A(4,5,11) 109.3241 estimate D2E/DX2 ! ! A20 A(10,5,11) 108.3252 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -37.1293 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -158.0166 estimate D2E/DX2 ! ! D3 D(5,1,2,7) 84.0182 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 11.7706 estimate D2E/DX2 ! ! D5 D(2,1,5,10) 132.5577 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -108.8704 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 49.3716 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 169.522 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -70.3064 estimate D2E/DX2 ! ! D10 D(6,2,3,4) 169.522 estimate D2E/DX2 ! ! D11 D(6,2,3,8) -70.3276 estimate D2E/DX2 ! ! D12 D(6,2,3,9) 49.844 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -70.3068 estimate D2E/DX2 ! ! D14 D(7,2,3,8) 49.8436 estimate D2E/DX2 ! ! D15 D(7,2,3,9) 170.0152 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -37.1263 estimate D2E/DX2 ! ! D17 D(8,3,4,5) -158.0146 estimate D2E/DX2 ! ! D18 D(9,3,4,5) 84.0211 estimate D2E/DX2 ! ! D19 D(3,4,5,1) 11.7659 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -108.8762 estimate D2E/DX2 ! ! D21 D(3,4,5,11) 132.5522 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 62 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.121070 0.049440 -0.745710 2 6 0 -0.083510 -1.029580 0.708260 3 6 0 0.032660 -0.143320 1.931390 4 16 0 -1.229470 1.147870 1.791400 5 6 0 -1.101690 1.376210 -0.000090 6 1 0 0.765800 -1.715810 0.639300 7 1 0 -0.998520 -1.631650 0.733710 8 1 0 -0.124970 -0.718460 2.848640 9 1 0 1.021140 0.324760 1.996050 10 1 0 -0.629630 2.338910 -0.213790 11 1 0 -2.104030 1.380420 -0.436670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.811001 0.000000 3 C 2.688430 1.514925 0.000000 4 S 2.978595 2.688439 1.811006 0.000000 5 C 1.810493 2.706709 2.706721 1.810498 0.000000 6 H 2.412654 1.094072 2.163265 3.675473 3.668368 7 H 2.405133 1.095618 2.170920 2.982914 3.097794 8 H 3.675464 2.163271 1.094066 2.412647 3.668363 9 H 2.982900 2.170920 1.095615 2.405127 3.097827 10 H 2.404838 3.534848 3.346923 2.408147 1.093298 11 H 2.408141 3.346859 3.534818 2.404835 1.093300 6 7 8 9 10 6 H 0.000000 7 H 1.768847 0.000000 8 H 2.582511 2.463724 0.000000 9 H 2.463716 3.082218 1.768837 0.000000 10 H 4.372155 4.098681 4.356681 3.415441 0.000000 11 H 4.356636 3.415334 4.372098 4.098687 1.772635 11 11 H 0.000000 Stoichiometry C3H6S2 Framework group C1[X(C3H6S2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.486429 0.311361 -0.092359 2 6 0 -0.684195 -1.257695 0.325024 3 6 0 0.684183 -1.257706 -0.325005 4 16 0 1.486435 0.311358 0.092335 5 6 0 -0.000001 1.340867 0.000021 6 1 0 -1.290696 -2.092728 -0.038116 7 1 0 -0.611473 -1.346386 1.414623 8 1 0 1.290688 -2.092725 0.038144 9 1 0 0.611463 -1.346416 -1.414599 10 1 0 0.052290 1.981015 -0.884726 11 1 0 -0.052290 1.980945 0.884821 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3351447 3.0567911 2.0822714 Standard basis: 6-31G(d,p) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A symmetry. There are 113 symmetry adapted basis functions of A symmetry. 113 basis functions, 230 primitive gaussians, 113 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.0621544404 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 294.0561596926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 -1.486429 0.311361 -0.092359 2 C 2 1.9255 1.100 -0.684195 -1.257695 0.325024 3 C 3 1.9255 1.100 0.684183 -1.257706 -0.325005 4 S 4 2.0175 1.100 1.486435 0.311358 0.092335 5 C 5 1.9255 1.100 -0.000001 1.340867 0.000021 6 H 6 1.4430 1.100 -1.290696 -2.092728 -0.038116 7 H 7 1.4430 1.100 -0.611473 -1.346386 1.414623 8 H 8 1.4430 1.100 1.290688 -2.092725 0.038144 9 H 9 1.4430 1.100 0.611463 -1.346416 -1.414599 10 H 10 1.4430 1.100 0.052290 1.981015 -0.884726 11 H 11 1.4430 1.100 -0.052290 1.980945 0.884821 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 6.65D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=25253685. 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. Inv3: Mode=1 IEnd= 3960603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 630 50. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 631 364. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -914.322855477 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87914 -88.87914 -10.23894 -10.22446 -10.22422 Alpha occ. eigenvalues -- -7.94151 -7.94151 -5.90677 -5.90676 -5.90300 Alpha occ. eigenvalues -- -5.90296 -5.89578 -5.89577 -0.85944 -0.75093 Alpha occ. eigenvalues -- -0.74030 -0.59427 -0.59098 -0.48019 -0.46138 Alpha occ. eigenvalues -- -0.44230 -0.40011 -0.38175 -0.38057 -0.34282 Alpha occ. eigenvalues -- -0.30752 -0.23793 -0.22509 Alpha virt. eigenvalues -- 0.00332 0.06657 0.07085 0.07139 0.11232 Alpha virt. eigenvalues -- 0.11286 0.13536 0.14867 0.16654 0.17591 Alpha virt. eigenvalues -- 0.21923 0.34165 0.36227 0.36740 0.37807 Alpha virt. eigenvalues -- 0.38973 0.39530 0.40646 0.40839 0.47580 Alpha virt. eigenvalues -- 0.50292 0.52035 0.57392 0.59145 0.60216 Alpha virt. eigenvalues -- 0.63434 0.69983 0.72938 0.74111 0.81277 Alpha virt. eigenvalues -- 0.83542 0.84584 0.85736 0.85866 0.86973 Alpha virt. eigenvalues -- 0.89738 0.90913 0.93843 0.95786 0.97606 Alpha virt. eigenvalues -- 1.01682 1.04110 1.06791 1.08165 1.24507 Alpha virt. eigenvalues -- 1.32365 1.44093 1.44427 1.50486 1.51629 Alpha virt. eigenvalues -- 1.64685 1.72047 1.85925 1.89058 2.01331 Alpha virt. eigenvalues -- 2.04130 2.06405 2.08774 2.10138 2.13935 Alpha virt. eigenvalues -- 2.14744 2.21750 2.25848 2.29632 2.38890 Alpha virt. eigenvalues -- 2.49447 2.50214 2.50412 2.51210 2.64561 Alpha virt. eigenvalues -- 2.68148 2.77978 2.79359 2.85063 3.21022 Alpha virt. eigenvalues -- 3.22875 3.25066 3.41185 3.42721 3.45736 Alpha virt. eigenvalues -- 3.93064 3.97235 4.30841 4.37144 4.53026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.722270 0.270933 -0.071122 -0.060503 0.225528 -0.038567 2 C 0.270933 5.135206 0.334315 -0.071120 -0.028205 0.371850 3 C -0.071122 0.334315 5.135208 0.270934 -0.028204 -0.018354 4 S -0.060503 -0.071120 0.270934 15.722278 0.225527 0.006871 5 C 0.225528 -0.028205 -0.028204 0.225527 5.321664 0.003403 6 H -0.038567 0.371850 -0.018354 0.006871 0.003403 0.554039 7 H -0.051045 0.383298 -0.044173 0.003192 -0.002675 -0.033477 8 H 0.006872 -0.018353 0.371850 -0.038568 0.003403 -0.002893 9 H 0.003192 -0.044172 0.383299 -0.051046 -0.002675 -0.003435 10 H -0.047650 0.002364 0.000484 -0.043301 0.383829 0.000010 11 H -0.043303 0.000484 0.002364 -0.047654 0.383828 -0.000132 7 8 9 10 11 1 S -0.051045 0.006872 0.003192 -0.047650 -0.043303 2 C 0.383298 -0.018353 -0.044172 0.002364 0.000484 3 C -0.044173 0.371850 0.383299 0.000484 0.002364 4 S 0.003192 -0.038568 -0.051046 -0.043301 -0.047654 5 C -0.002675 0.003403 -0.002675 0.383829 0.383828 6 H -0.033477 -0.002893 -0.003435 0.000010 -0.000132 7 H 0.585017 -0.003435 0.004974 -0.000149 0.001048 8 H -0.003435 0.554040 -0.033478 -0.000132 0.000010 9 H 0.004974 -0.033478 0.585017 0.001048 -0.000149 10 H -0.000149 -0.000132 0.001048 0.569859 -0.044174 11 H 0.001048 0.000010 -0.000149 -0.044174 0.569868 Mulliken charges: 1 1 S 0.083395 2 C -0.336601 3 C -0.336601 4 S 0.083389 5 C -0.485422 6 H 0.160684 7 H 0.157425 8 H 0.160684 9 H 0.157425 10 H 0.177811 11 H 0.177810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.083395 2 C -0.018492 3 C -0.018491 4 S 0.083389 5 C -0.129801 Electronic spatial extent (au): = 603.0583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.4169 Z= 0.0001 Tot= 1.4169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6532 YY= -37.7489 ZZ= -46.2970 XY= 0.0000 XZ= -0.8583 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4202 YY= 7.4841 ZZ= -1.0639 XY= 0.0000 XZ= -0.8583 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.4656 ZZZ= 0.0004 XYY= 0.0000 XXY= -8.0799 XXZ= -0.0001 XZZ= -0.0001 YZZ= -0.5366 YYZ= -0.0001 XYZ= 1.0705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.5924 YYYY= -276.3008 ZZZZ= -85.7280 XXXY= 0.0001 XXXZ= 2.2745 YYYX= 0.0002 YYYZ= -0.0005 ZZZX= -4.5230 ZZZY= 0.0003 XXYY= -115.9224 XXZZ= -98.3584 YYZZ= -59.9162 XXYZ= 0.0000 YYXZ= 1.5945 ZZXY= -0.0001 N-N= 2.940561596926D+02 E-N=-2.753355512088D+03 KE= 9.106576448086D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.011905679 -0.004427637 -0.016326088 2 6 -0.003343656 -0.010458954 0.004128114 3 6 0.010474853 -0.002545564 0.004618401 4 16 -0.011917908 0.004454199 0.016307317 5 6 -0.006414516 0.011689987 -0.007862182 6 1 0.001309271 0.001942004 -0.002996116 7 1 0.000911755 0.000825967 0.002564959 8 1 -0.003336280 0.001750100 0.000513528 9 1 -0.000034574 -0.002421761 -0.001491931 10 1 0.001079489 -0.001634225 -0.002255784 11 1 -0.000634112 0.000825884 0.002799783 ------------------------------------------------------------------- Cartesian Forces: Max 0.016326088 RMS 0.006590640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014961121 RMS 0.003969064 Search for a local minimum. Step number 1 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00303 0.00825 0.03936 0.04878 0.05848 Eigenvalues --- 0.06398 0.06455 0.09269 0.09977 0.10889 Eigenvalues --- 0.10970 0.11884 0.12101 0.12290 0.20642 Eigenvalues --- 0.21280 0.24569 0.25166 0.25177 0.25298 Eigenvalues --- 0.29859 0.34171 0.34172 0.34346 0.34347 Eigenvalues --- 0.34434 0.34434 RFO step: Lambda=-3.72332197D-03 EMin= 3.03214535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01994907 RMS(Int)= 0.00019121 Iteration 2 RMS(Cart)= 0.00021013 RMS(Int)= 0.00006229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42230 0.01006 0.00000 0.03959 0.03959 3.46189 R2 3.42134 0.01496 0.00000 0.05756 0.05756 3.47889 R3 2.86279 0.00582 0.00000 0.01928 0.01927 2.88207 R4 2.06750 -0.00001 0.00000 -0.00002 -0.00002 2.06747 R5 2.07042 -0.00116 0.00000 -0.00337 -0.00337 2.06705 R6 3.42230 0.01006 0.00000 0.03959 0.03959 3.46189 R7 2.06749 0.00000 0.00000 -0.00001 -0.00001 2.06747 R8 2.07041 -0.00116 0.00000 -0.00336 -0.00336 2.06705 R9 3.42135 0.01496 0.00000 0.05756 0.05756 3.47890 R10 2.06603 -0.00053 0.00000 -0.00153 -0.00153 2.06450 R11 2.06604 -0.00053 0.00000 -0.00153 -0.00153 2.06451 A1 1.68828 -0.00313 0.00000 -0.01282 -0.01278 1.67550 A2 1.87679 0.00217 0.00000 0.00573 0.00567 1.88246 A3 1.91687 -0.00325 0.00000 -0.03300 -0.03297 1.88390 A4 1.90577 0.00140 0.00000 0.02165 0.02176 1.92752 A5 1.93724 0.00119 0.00000 0.00638 0.00637 1.94361 A6 1.94633 -0.00276 0.00000 -0.01293 -0.01299 1.93334 A7 1.88084 0.00117 0.00000 0.01167 0.01178 1.89263 A8 1.87680 0.00217 0.00000 0.00573 0.00566 1.88246 A9 1.93726 0.00119 0.00000 0.00637 0.00635 1.94361 A10 1.94633 -0.00276 0.00000 -0.01294 -0.01299 1.93334 A11 1.91686 -0.00325 0.00000 -0.03300 -0.03296 1.88390 A12 1.90576 0.00140 0.00000 0.02166 0.02176 1.92752 A13 1.88084 0.00117 0.00000 0.01168 0.01179 1.89263 A14 1.68829 -0.00313 0.00000 -0.01281 -0.01278 1.67551 A15 1.93191 0.00194 0.00000 0.00592 0.00594 1.93785 A16 1.90808 -0.00331 0.00000 -0.02271 -0.02270 1.88538 A17 1.91233 0.00218 0.00000 0.01893 0.01900 1.93133 A18 1.91234 0.00218 0.00000 0.01892 0.01899 1.93133 A19 1.90807 -0.00331 0.00000 -0.02269 -0.02268 1.88538 A20 1.89063 0.00030 0.00000 0.00160 0.00172 1.89235 D1 -0.64803 0.00035 0.00000 -0.00579 -0.00578 -0.65381 D2 -2.75791 -0.00052 0.00000 0.00225 0.00215 -2.75576 D3 1.46639 -0.00087 0.00000 -0.00543 -0.00524 1.46115 D4 0.20544 -0.00043 0.00000 0.00040 0.00041 0.20584 D5 2.31357 0.00136 0.00000 0.01293 0.01292 2.32649 D6 -1.90015 0.00104 0.00000 0.01257 0.01247 -1.88767 D7 0.86170 0.00184 0.00000 0.01592 0.01595 0.87764 D8 2.95872 -0.00007 0.00000 -0.01706 -0.01705 2.94166 D9 -1.22708 0.00037 0.00000 -0.00663 -0.00660 -1.23368 D10 2.95872 -0.00007 0.00000 -0.01706 -0.01705 2.94166 D11 -1.22745 -0.00198 0.00000 -0.05004 -0.05005 -1.27750 D12 0.86994 -0.00154 0.00000 -0.03962 -0.03960 0.83034 D13 -1.22709 0.00037 0.00000 -0.00663 -0.00660 -1.23368 D14 0.86993 -0.00154 0.00000 -0.03961 -0.03960 0.83034 D15 2.96732 -0.00110 0.00000 -0.02919 -0.02915 2.93818 D16 -0.64798 0.00035 0.00000 -0.00577 -0.00577 -0.65374 D17 -2.75787 -0.00052 0.00000 0.00228 0.00218 -2.75570 D18 1.46644 -0.00087 0.00000 -0.00542 -0.00523 1.46121 D19 0.20535 -0.00043 0.00000 0.00038 0.00039 0.20574 D20 -1.90025 0.00104 0.00000 0.01257 0.01248 -1.88777 D21 2.31347 0.00136 0.00000 0.01293 0.01292 2.32640 Item Value Threshold Converged? Maximum Force 0.014961 0.000450 NO RMS Force 0.003969 0.000300 NO Maximum Displacement 0.047186 0.001800 NO RMS Displacement 0.019909 0.001200 NO Predicted change in Energy=-1.905992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.104646 0.044519 -0.769437 2 6 0 -0.080145 -1.038366 0.707994 3 6 0 0.035838 -0.146456 1.939681 4 16 0 -1.247157 1.155112 1.813571 5 6 0 -1.107638 1.387044 -0.007379 6 1 0 0.779323 -1.709541 0.619649 7 1 0 -0.989486 -1.644674 0.752317 8 1 0 -0.146047 -0.710970 2.859033 9 1 0 1.031192 0.302992 2.000846 10 1 0 -0.627445 2.340673 -0.238760 11 1 0 -2.117080 1.398457 -0.425025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.831951 0.000000 3 C 2.719472 1.525125 0.000000 4 S 3.034910 2.719478 1.831955 0.000000 5 C 1.840950 2.729489 2.729506 1.840955 0.000000 6 H 2.405762 1.094060 2.176807 3.706522 3.680030 7 H 2.439683 1.093835 2.169281 3.005238 3.127685 8 H 3.706518 2.176810 1.094060 2.405764 3.680033 9 H 3.005230 2.169280 1.093835 2.439684 3.127735 10 H 2.413972 3.551589 3.372145 2.449829 1.092489 11 H 2.449828 3.372082 3.551569 2.413979 1.092489 6 7 8 9 10 6 H 0.000000 7 H 1.774964 0.000000 8 H 2.620744 2.453864 0.000000 9 H 2.453861 3.071705 1.774964 0.000000 10 H 4.372653 4.122657 4.374997 3.452398 0.000000 11 H 4.374945 3.452281 4.372607 4.122682 1.772422 11 11 H 0.000000 Stoichiometry C3H6S2 Framework group C1[X(C3H6S2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.514797 0.312198 -0.089759 2 6 0 -0.686359 -1.266283 0.332299 3 6 0 0.686356 -1.266294 -0.332276 4 16 0 1.514801 0.312202 0.089729 5 6 0 -0.000005 1.354523 0.000027 6 1 0 -1.309736 -2.084308 -0.040801 7 1 0 -0.592173 -1.370107 1.417114 8 1 0 1.309735 -2.084308 0.040847 9 1 0 0.592169 -1.370150 -1.417088 10 1 0 0.023698 1.993431 -0.885844 11 1 0 -0.023712 1.993366 0.885944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2651235 2.9554856 2.0262152 Standard basis: 6-31G(d,p) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A symmetry. There are 113 symmetry adapted basis functions of A symmetry. 113 basis functions, 230 primitive gaussians, 113 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 290.6499608131 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 290.6438262296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 -1.514797 0.312198 -0.089759 2 C 2 1.9255 1.100 -0.686359 -1.266283 0.332299 3 C 3 1.9255 1.100 0.686356 -1.266294 -0.332276 4 S 4 2.0175 1.100 1.514801 0.312202 0.089729 5 C 5 1.9255 1.100 -0.000005 1.354523 0.000027 6 H 6 1.4430 1.100 -1.309736 -2.084308 -0.040801 7 H 7 1.4430 1.100 -0.592173 -1.370107 1.417114 8 H 8 1.4430 1.100 1.309735 -2.084308 0.040847 9 H 9 1.4430 1.100 0.592169 -1.370150 -1.417088 10 H 10 1.4430 1.100 0.023698 1.993431 -0.885844 11 H 11 1.4430 1.100 -0.023712 1.993366 0.885944 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 6.84D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.002034 -0.000001 Ang= 0.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=25228819. 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. Inv3: Mode=1 IEnd= 3891963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 138. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 568 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 138. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 608 447. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -914.324958895 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001634354 -0.000673824 -0.001604932 2 6 -0.001607230 -0.003122839 0.003199793 3 6 0.004355272 -0.001888748 0.000170920 4 16 -0.001326859 0.000113787 0.001981370 5 6 -0.002618951 0.004775315 -0.003211349 6 1 0.000567429 0.001048926 -0.000693332 7 1 0.000035765 0.000657827 -0.000430955 8 1 -0.001320710 0.000324592 -0.000230630 9 1 -0.000616327 0.000400867 -0.000281069 10 1 0.000796504 -0.000839463 0.000234176 11 1 0.000100753 -0.000796440 0.000866007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775315 RMS 0.001778218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405431 RMS 0.000778957 Search for a local minimum. Step number 2 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-1.91D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6810D-01 Trust test= 1.10D+00 RLast= 1.56D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00834 0.03935 0.04595 0.05846 Eigenvalues --- 0.06426 0.06428 0.09162 0.10138 0.10911 Eigenvalues --- 0.11004 0.11920 0.12095 0.12325 0.20624 Eigenvalues --- 0.21279 0.22867 0.24725 0.25181 0.25298 Eigenvalues --- 0.30273 0.34150 0.34172 0.34347 0.34350 Eigenvalues --- 0.34434 0.34440 RFO step: Lambda=-1.89812147D-04 EMin= 3.04292767D-03 Quartic linear search produced a step of 0.17555. Iteration 1 RMS(Cart)= 0.00601048 RMS(Int)= 0.00005212 Iteration 2 RMS(Cart)= 0.00004121 RMS(Int)= 0.00002808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46189 0.00192 0.00695 0.00431 0.01125 3.47313 R2 3.47889 0.00241 0.01010 0.00354 0.01366 3.49255 R3 2.88207 -0.00037 0.00338 -0.00371 -0.00034 2.88173 R4 2.06747 -0.00014 0.00000 -0.00046 -0.00047 2.06701 R5 2.06705 -0.00042 -0.00059 -0.00102 -0.00161 2.06544 R6 3.46189 0.00192 0.00695 0.00431 0.01124 3.47314 R7 2.06747 -0.00014 0.00000 -0.00046 -0.00047 2.06701 R8 2.06705 -0.00042 -0.00059 -0.00102 -0.00161 2.06543 R9 3.47890 0.00241 0.01010 0.00354 0.01366 3.49256 R10 2.06450 -0.00043 -0.00027 -0.00128 -0.00155 2.06295 R11 2.06451 -0.00043 -0.00027 -0.00128 -0.00155 2.06295 A1 1.67550 0.00078 -0.00224 0.00703 0.00479 1.68030 A2 1.88246 -0.00013 0.00099 -0.00388 -0.00291 1.87955 A3 1.88390 -0.00041 -0.00579 -0.00784 -0.01364 1.87026 A4 1.92752 -0.00034 0.00382 -0.00414 -0.00032 1.92721 A5 1.94361 -0.00009 0.00112 -0.00186 -0.00082 1.94279 A6 1.93334 0.00048 -0.00228 0.00833 0.00603 1.93938 A7 1.89263 0.00046 0.00207 0.00878 0.01084 1.90347 A8 1.88246 -0.00013 0.00099 -0.00388 -0.00290 1.87956 A9 1.94361 -0.00009 0.00112 -0.00186 -0.00083 1.94279 A10 1.93334 0.00048 -0.00228 0.00833 0.00603 1.93937 A11 1.88390 -0.00041 -0.00579 -0.00785 -0.01364 1.87026 A12 1.92752 -0.00034 0.00382 -0.00414 -0.00031 1.92721 A13 1.89263 0.00046 0.00207 0.00878 0.01084 1.90347 A14 1.67551 0.00078 -0.00224 0.00703 0.00480 1.68031 A15 1.93785 -0.00155 0.00104 -0.01113 -0.01008 1.92777 A16 1.88538 -0.00018 -0.00398 -0.00139 -0.00539 1.87999 A17 1.93133 0.00050 0.00334 0.00020 0.00349 1.93483 A18 1.93133 0.00050 0.00333 0.00020 0.00349 1.93482 A19 1.88538 -0.00018 -0.00398 -0.00139 -0.00539 1.87999 A20 1.89235 0.00098 0.00030 0.01416 0.01448 1.90683 D1 -0.65381 -0.00044 -0.00101 -0.00554 -0.00654 -0.66035 D2 -2.75576 -0.00003 0.00038 0.00330 0.00360 -2.75216 D3 1.46115 -0.00014 -0.00092 -0.00027 -0.00118 1.45997 D4 0.20584 -0.00001 0.00007 0.00131 0.00138 0.20723 D5 2.32649 -0.00047 0.00227 -0.00621 -0.00390 2.32259 D6 -1.88767 0.00090 0.00219 0.01024 0.01243 -1.87524 D7 0.87764 0.00012 0.00280 0.00256 0.00532 0.88296 D8 2.94166 -0.00052 -0.00299 -0.01046 -0.01349 2.92818 D9 -1.23368 0.00033 -0.00116 0.00508 0.00392 -1.22977 D10 2.94166 -0.00052 -0.00299 -0.01046 -0.01348 2.92818 D11 -1.27750 -0.00115 -0.00879 -0.02349 -0.03229 -1.30979 D12 0.83034 -0.00031 -0.00695 -0.00794 -0.01489 0.81545 D13 -1.23368 0.00033 -0.00116 0.00509 0.00392 -1.22976 D14 0.83034 -0.00031 -0.00695 -0.00794 -0.01488 0.81546 D15 2.93818 0.00054 -0.00512 0.00761 0.00252 2.94070 D16 -0.65374 -0.00044 -0.00101 -0.00552 -0.00653 -0.66027 D17 -2.75570 -0.00003 0.00038 0.00331 0.00362 -2.75208 D18 1.46121 -0.00014 -0.00092 -0.00025 -0.00116 1.46005 D19 0.20574 -0.00001 0.00007 0.00129 0.00135 0.20710 D20 -1.88777 0.00090 0.00219 0.01021 0.01240 -1.87537 D21 2.32640 -0.00047 0.00227 -0.00624 -0.00393 2.32247 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.015825 0.001800 NO RMS Displacement 0.006003 0.001200 NO Predicted change in Energy=-1.356201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.103065 0.043599 -0.769123 2 6 0 -0.080868 -1.044001 0.712267 3 6 0 0.041638 -0.150076 1.941635 4 16 0 -1.247471 1.153765 1.814792 5 6 0 -1.111882 1.394782 -0.012584 6 1 0 0.784620 -1.705580 0.613924 7 1 0 -0.989902 -1.649373 0.754573 8 1 0 -0.154421 -0.709337 2.860991 9 1 0 1.035362 0.300847 2.003193 10 1 0 -0.623781 2.343347 -0.244363 11 1 0 -2.123520 1.400817 -0.422816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.837902 0.000000 3 C 2.721518 1.524945 0.000000 4 S 3.036240 2.721526 1.837905 0.000000 5 C 1.848177 2.745189 2.745208 1.848182 0.000000 6 H 2.400090 1.093813 2.175874 3.707739 3.688017 7 H 2.444235 1.092981 2.172805 3.007987 3.141701 8 H 3.707733 2.175874 1.093813 2.400092 3.688018 9 H 3.007978 2.172804 1.092981 2.444236 3.141768 10 H 2.415649 3.561464 3.382090 2.458498 1.091668 11 H 2.458497 3.382008 3.561434 2.415655 1.091668 6 7 8 9 10 6 H 0.000000 7 H 1.780975 0.000000 8 H 2.631275 2.453302 0.000000 9 H 2.453301 3.076378 1.780975 0.000000 10 H 4.371963 4.132037 4.379772 3.460646 0.000000 11 H 4.379704 3.460490 4.371898 4.132068 1.780288 11 11 H 0.000000 Stoichiometry C3H6S2 Framework group C1[X(C3H6S2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.515466 0.311678 -0.089701 2 6 0 -0.684492 -1.271423 0.335927 3 6 0 0.684488 -1.271436 -0.335898 4 16 0 1.515471 0.311681 0.089663 5 6 0 -0.000005 1.365756 0.000035 6 1 0 -1.314832 -2.079614 -0.046075 7 1 0 -0.591090 -1.373644 1.420102 8 1 0 1.314827 -2.079613 0.046136 9 1 0 0.591084 -1.373700 -1.420069 10 1 0 0.018207 1.997768 -0.889892 11 1 0 -0.018222 1.997681 0.890023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2234900 2.9523395 2.0200084 Standard basis: 6-31G(d,p) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A symmetry. There are 113 symmetry adapted basis functions of A symmetry. 113 basis functions, 230 primitive gaussians, 113 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 290.0739934527 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 290.0678488895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 -1.515466 0.311678 -0.089701 2 C 2 1.9255 1.100 -0.684492 -1.271423 0.335927 3 C 3 1.9255 1.100 0.684488 -1.271436 -0.335898 4 S 4 2.0175 1.100 1.515471 0.311681 0.089663 5 C 5 1.9255 1.100 -0.000005 1.365756 0.000035 6 H 6 1.4430 1.100 -1.314832 -2.079614 -0.046075 7 H 7 1.4430 1.100 -0.591090 -1.373644 1.420102 8 H 8 1.4430 1.100 1.314827 -2.079613 0.046136 9 H 9 1.4430 1.100 0.591084 -1.373700 -1.420069 10 H 10 1.4430 1.100 0.018207 1.997768 -0.889892 11 H 11 1.4430 1.100 -0.018222 1.997681 0.890023 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 6.88D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000251 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=25223929. 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. Inv3: Mode=1 IEnd= 3878307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 861. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 552 303. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 861. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 557 174. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -914.325112364 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000113720 0.000005826 -0.000280252 2 6 0.000011586 -0.000132466 0.001078883 3 6 0.000529066 -0.000853751 -0.000415535 4 16 -0.000046571 0.000286878 0.000083628 5 6 -0.000310169 0.000565580 -0.000380620 6 1 0.000063514 0.000126211 -0.000213753 7 1 0.000063885 0.000311463 -0.000165780 8 1 -0.000210559 0.000142194 0.000033258 9 1 -0.000306684 0.000131073 -0.000131851 10 1 0.000118260 -0.000275450 0.000253836 11 1 0.000201391 -0.000307558 0.000138185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078883 RMS 0.000339523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555432 RMS 0.000151205 Search for a local minimum. Step number 3 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-04 DEPred=-1.36D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 7.8724D-01 1.9316D-01 Trust test= 1.13D+00 RLast= 6.44D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00306 0.00828 0.03992 0.04362 0.05802 Eigenvalues --- 0.06140 0.06516 0.08874 0.10132 0.10923 Eigenvalues --- 0.10984 0.11823 0.12148 0.12312 0.20625 Eigenvalues --- 0.21661 0.22696 0.24782 0.25181 0.25298 Eigenvalues --- 0.30613 0.34127 0.34172 0.34347 0.34351 Eigenvalues --- 0.34429 0.34434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.30753158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11125 -0.11125 Iteration 1 RMS(Cart)= 0.00133713 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47313 0.00021 0.00125 0.00044 0.00169 3.47482 R2 3.49255 0.00002 0.00152 -0.00062 0.00090 3.49345 R3 2.88173 -0.00056 -0.00004 -0.00179 -0.00183 2.87990 R4 2.06701 0.00000 -0.00005 0.00003 -0.00002 2.06699 R5 2.06544 -0.00024 -0.00018 -0.00067 -0.00085 2.06458 R6 3.47314 0.00021 0.00125 0.00044 0.00169 3.47483 R7 2.06701 0.00000 -0.00005 0.00003 -0.00002 2.06699 R8 2.06543 -0.00024 -0.00018 -0.00067 -0.00085 2.06458 R9 3.49256 0.00002 0.00152 -0.00062 0.00090 3.49346 R10 2.06295 -0.00024 -0.00017 -0.00065 -0.00083 2.06213 R11 2.06295 -0.00024 -0.00017 -0.00065 -0.00083 2.06213 A1 1.68030 -0.00006 0.00053 -0.00024 0.00029 1.68059 A2 1.87955 0.00008 -0.00032 0.00096 0.00064 1.88019 A3 1.87026 -0.00015 -0.00152 -0.00113 -0.00264 1.86762 A4 1.92721 -0.00018 -0.00004 -0.00228 -0.00231 1.92490 A5 1.94279 0.00011 -0.00009 0.00150 0.00140 1.94419 A6 1.93938 0.00004 0.00067 -0.00018 0.00049 1.93987 A7 1.90347 0.00008 0.00121 0.00103 0.00222 1.90569 A8 1.87956 0.00008 -0.00032 0.00096 0.00064 1.88019 A9 1.94279 0.00011 -0.00009 0.00150 0.00140 1.94419 A10 1.93937 0.00004 0.00067 -0.00018 0.00049 1.93986 A11 1.87026 -0.00015 -0.00152 -0.00113 -0.00264 1.86761 A12 1.92721 -0.00018 -0.00003 -0.00228 -0.00231 1.92489 A13 1.90347 0.00008 0.00121 0.00103 0.00222 1.90569 A14 1.68031 -0.00006 0.00053 -0.00024 0.00029 1.68060 A15 1.92777 0.00002 -0.00112 0.00082 -0.00030 1.92747 A16 1.87999 -0.00004 -0.00060 0.00004 -0.00056 1.87943 A17 1.93483 -0.00012 0.00039 -0.00160 -0.00121 1.93361 A18 1.93482 -0.00012 0.00039 -0.00160 -0.00121 1.93361 A19 1.87999 -0.00004 -0.00060 0.00005 -0.00056 1.87943 A20 1.90683 0.00030 0.00161 0.00228 0.00389 1.91072 D1 -0.66035 0.00004 -0.00073 0.00181 0.00109 -0.65926 D2 -2.75216 -0.00006 0.00040 0.00013 0.00053 -2.75163 D3 1.45997 0.00003 -0.00013 0.00083 0.00070 1.46067 D4 0.20723 -0.00006 0.00015 -0.00072 -0.00056 0.20666 D5 2.32259 -0.00022 -0.00043 -0.00215 -0.00258 2.32001 D6 -1.87524 0.00005 0.00138 -0.00028 0.00110 -1.87414 D7 0.88296 -0.00006 0.00059 -0.00227 -0.00168 0.88128 D8 2.92818 -0.00013 -0.00150 -0.00221 -0.00371 2.92447 D9 -1.22977 0.00008 0.00044 0.00002 0.00046 -1.22931 D10 2.92818 -0.00013 -0.00150 -0.00221 -0.00371 2.92446 D11 -1.30979 -0.00020 -0.00359 -0.00215 -0.00575 -1.31553 D12 0.81545 0.00001 -0.00166 0.00008 -0.00157 0.81388 D13 -1.22976 0.00008 0.00044 0.00002 0.00046 -1.22931 D14 0.81546 0.00001 -0.00166 0.00008 -0.00157 0.81388 D15 2.94070 0.00023 0.00028 0.00232 0.00260 2.94330 D16 -0.66027 0.00004 -0.00073 0.00183 0.00110 -0.65917 D17 -2.75208 -0.00006 0.00040 0.00014 0.00054 -2.75154 D18 1.46005 0.00003 -0.00013 0.00084 0.00071 1.46077 D19 0.20710 -0.00006 0.00015 -0.00074 -0.00059 0.20651 D20 -1.87537 0.00005 0.00138 -0.00030 0.00108 -1.87429 D21 2.32247 -0.00022 -0.00044 -0.00217 -0.00260 2.31987 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.004374 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-5.339251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.104148 0.042904 -0.769579 2 6 0 -0.080412 -1.044402 0.713113 3 6 0 0.041947 -0.151069 1.941727 4 16 0 -1.246505 1.154703 1.815093 5 6 0 -1.112153 1.395275 -0.012916 6 1 0 0.785842 -1.704528 0.611906 7 1 0 -0.989599 -1.648809 0.754252 8 1 0 -0.156736 -0.708407 2.861675 9 1 0 1.034679 0.300974 2.003050 10 1 0 -0.622387 2.342672 -0.243898 11 1 0 -2.123821 1.399477 -0.421932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.838797 0.000000 3 C 2.722159 1.523977 0.000000 4 S 3.036710 2.722167 1.838799 0.000000 5 C 1.848654 2.746567 2.746589 1.848660 0.000000 6 H 2.398771 1.093803 2.176014 3.708543 3.688030 7 H 2.442944 1.092529 2.171959 3.008498 3.141658 8 H 3.708536 2.176014 1.093803 2.398772 3.688031 9 H 3.008488 2.171958 1.092529 2.442946 3.141736 10 H 2.415336 3.561162 3.381869 2.457690 1.091231 11 H 2.457688 3.381773 3.561127 2.415343 1.091231 6 7 8 9 10 6 H 0.000000 7 H 1.782009 0.000000 8 H 2.634800 2.453415 0.000000 9 H 2.453413 3.075524 1.782009 0.000000 10 H 4.369821 4.130747 4.378413 3.458782 0.000000 11 H 4.378334 3.458600 4.369745 4.130783 1.782026 11 11 H 0.000000 Stoichiometry C3H6S2 Framework group C1[X(C3H6S2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.515715 0.311855 -0.089475 2 6 0 -0.684317 -1.272321 0.335186 3 6 0 0.684314 -1.272336 -0.335152 4 16 0 1.515720 0.311860 0.089430 5 6 0 -0.000006 1.366433 0.000041 6 1 0 -1.316509 -2.078278 -0.048446 7 1 0 -0.592268 -1.373159 1.419151 8 1 0 1.316506 -2.078275 0.048516 9 1 0 0.592263 -1.373224 -1.419112 10 1 0 0.018525 1.996468 -0.890744 11 1 0 -0.018545 1.996367 0.890897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2211462 2.9516892 2.0190884 Standard basis: 6-31G(d,p) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A symmetry. There are 113 symmetry adapted basis functions of A symmetry. 113 basis functions, 230 primitive gaussians, 113 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 290.0325533786 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 290.0264116598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 -1.515715 0.311855 -0.089475 2 C 2 1.9255 1.100 -0.684317 -1.272321 0.335186 3 C 3 1.9255 1.100 0.684314 -1.272336 -0.335152 4 S 4 2.0175 1.100 1.515720 0.311860 0.089430 5 C 5 1.9255 1.100 -0.000006 1.366433 0.000041 6 H 6 1.4430 1.100 -1.316509 -2.078278 -0.048446 7 H 7 1.4430 1.100 -0.592268 -1.373159 1.419151 8 H 8 1.4430 1.100 1.316506 -2.078275 0.048516 9 H 9 1.4430 1.100 0.592263 -1.373224 -1.419112 10 H 10 1.4430 1.100 0.018525 1.996468 -0.890744 11 H 11 1.4430 1.100 -0.018545 1.996367 0.890897 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 6.87D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=25223929. 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. Inv3: Mode=1 IEnd= 3878307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 512 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1014 629. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -914.325118104 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000116153 0.000103674 -0.000051274 2 6 0.000043340 0.000055145 0.000368573 3 6 0.000092064 -0.000302170 -0.000202503 4 16 -0.000010053 0.000126731 -0.000103276 5 6 0.000013868 -0.000025376 0.000016716 6 1 -0.000039610 -0.000007748 -0.000007437 7 1 -0.000032518 0.000007202 -0.000048378 8 1 0.000027734 0.000029408 -0.000007141 9 1 -0.000003509 0.000058463 0.000004209 10 1 -0.000011280 -0.000010642 0.000052447 11 1 0.000036116 -0.000034687 -0.000021936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368573 RMS 0.000103370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227398 RMS 0.000049840 Search for a local minimum. Step number 4 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.74D-06 DEPred=-5.34D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 7.8724D-01 3.8914D-02 Trust test= 1.08D+00 RLast= 1.30D-02 DXMaxT set to 4.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00306 0.00843 0.03997 0.04415 0.05719 Eigenvalues --- 0.05788 0.06525 0.08820 0.10154 0.10807 Eigenvalues --- 0.10940 0.11815 0.11956 0.12314 0.20632 Eigenvalues --- 0.20856 0.23412 0.24530 0.25181 0.25298 Eigenvalues --- 0.29036 0.34172 0.34266 0.34323 0.34347 Eigenvalues --- 0.34434 0.34587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.02155148D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18380 -0.19633 0.01253 Iteration 1 RMS(Cart)= 0.00038038 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47482 0.00011 0.00017 0.00050 0.00067 3.47549 R2 3.49345 -0.00010 -0.00001 -0.00028 -0.00028 3.49317 R3 2.87990 -0.00023 -0.00033 -0.00065 -0.00098 2.87892 R4 2.06699 -0.00002 0.00000 -0.00007 -0.00007 2.06692 R5 2.06458 0.00001 -0.00014 0.00013 -0.00001 2.06458 R6 3.47483 0.00011 0.00017 0.00050 0.00067 3.47550 R7 2.06699 -0.00002 0.00000 -0.00007 -0.00007 2.06692 R8 2.06458 0.00001 -0.00014 0.00013 -0.00001 2.06458 R9 3.49346 -0.00010 -0.00001 -0.00028 -0.00028 3.49318 R10 2.06213 -0.00003 -0.00013 0.00000 -0.00013 2.06200 R11 2.06213 -0.00003 -0.00013 0.00000 -0.00013 2.06200 A1 1.68059 0.00002 -0.00001 0.00004 0.00004 1.68063 A2 1.88019 -0.00001 0.00015 -0.00027 -0.00011 1.88007 A3 1.86762 0.00001 -0.00031 0.00017 -0.00014 1.86747 A4 1.92490 -0.00004 -0.00042 -0.00025 -0.00067 1.92423 A5 1.94419 0.00000 0.00027 0.00004 0.00031 1.94450 A6 1.93987 0.00006 0.00001 0.00044 0.00045 1.94032 A7 1.90569 -0.00001 0.00027 -0.00015 0.00012 1.90581 A8 1.88019 -0.00001 0.00015 -0.00027 -0.00011 1.88008 A9 1.94419 0.00000 0.00027 0.00004 0.00031 1.94450 A10 1.93986 0.00006 0.00001 0.00044 0.00045 1.94031 A11 1.86761 0.00001 -0.00031 0.00017 -0.00014 1.86747 A12 1.92489 -0.00004 -0.00042 -0.00025 -0.00067 1.92423 A13 1.90569 -0.00001 0.00027 -0.00015 0.00012 1.90581 A14 1.68060 0.00002 -0.00001 0.00005 0.00004 1.68064 A15 1.92747 -0.00001 0.00007 -0.00015 -0.00008 1.92740 A16 1.87943 0.00004 -0.00004 0.00041 0.00037 1.87980 A17 1.93361 -0.00005 -0.00027 -0.00029 -0.00055 1.93306 A18 1.93361 -0.00005 -0.00027 -0.00029 -0.00055 1.93305 A19 1.87943 0.00004 -0.00003 0.00041 0.00037 1.87980 A20 1.91072 0.00002 0.00053 -0.00010 0.00043 1.91115 D1 -0.65926 -0.00002 0.00028 -0.00056 -0.00028 -0.65954 D2 -2.75163 -0.00002 0.00005 -0.00055 -0.00050 -2.75213 D3 1.46067 0.00001 0.00014 -0.00034 -0.00019 1.46048 D4 0.20666 -0.00001 -0.00012 0.00013 0.00001 0.20667 D5 2.32001 -0.00005 -0.00043 -0.00006 -0.00049 2.31952 D6 -1.87414 -0.00003 0.00005 -0.00010 -0.00005 -1.87420 D7 0.88128 -0.00001 -0.00038 0.00052 0.00014 0.88142 D8 2.92447 -0.00001 -0.00051 0.00059 0.00007 2.92454 D9 -1.22931 0.00001 0.00004 0.00073 0.00076 -1.22854 D10 2.92446 -0.00001 -0.00051 0.00059 0.00007 2.92454 D11 -1.31553 -0.00001 -0.00065 0.00065 0.00000 -1.31553 D12 0.81388 0.00001 -0.00010 0.00079 0.00069 0.81457 D13 -1.22931 0.00001 0.00004 0.00073 0.00076 -1.22854 D14 0.81388 0.00001 -0.00010 0.00080 0.00069 0.81458 D15 2.94330 0.00004 0.00045 0.00094 0.00138 2.94468 D16 -0.65917 -0.00002 0.00028 -0.00054 -0.00026 -0.65943 D17 -2.75154 -0.00002 0.00005 -0.00054 -0.00048 -2.75202 D18 1.46077 0.00001 0.00015 -0.00032 -0.00018 1.46059 D19 0.20651 -0.00001 -0.00012 0.00010 -0.00002 0.20649 D20 -1.87429 -0.00003 0.00004 -0.00012 -0.00008 -1.87437 D21 2.31987 -0.00005 -0.00043 -0.00008 -0.00051 2.31935 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-3.919676D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8388 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.8487 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.524 -DE/DX = -0.0002 ! ! R4 R(2,6) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.8388 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0925 -DE/DX = 0.0 ! ! R9 R(4,5) 1.8487 -DE/DX = -0.0001 ! ! R10 R(5,10) 1.0912 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,5) 96.2906 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.7268 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0065 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.2884 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.394 -DE/DX = 0.0 ! ! A6 A(3,2,7) 111.1461 -DE/DX = 0.0001 ! ! A7 A(6,2,7) 109.1881 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.7271 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.394 -DE/DX = 0.0 ! ! A10 A(2,3,9) 111.146 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.0064 -DE/DX = 0.0 ! ! A12 A(4,3,9) 110.2883 -DE/DX = 0.0 ! ! A13 A(8,3,9) 109.1881 -DE/DX = 0.0 ! ! A14 A(3,4,5) 96.2914 -DE/DX = 0.0 ! ! A15 A(1,5,4) 110.436 -DE/DX = 0.0 ! ! A16 A(1,5,10) 107.6834 -DE/DX = 0.0 ! ! A17 A(1,5,11) 110.7879 -DE/DX = 0.0 ! ! A18 A(4,5,10) 110.7877 -DE/DX = 0.0 ! ! A19 A(4,5,11) 107.6835 -DE/DX = 0.0 ! ! A20 A(10,5,11) 109.4761 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -37.7729 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -157.6568 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 83.6903 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 11.8408 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) 132.9267 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -107.3805 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 50.4934 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 167.5596 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -70.4341 -DE/DX = 0.0 ! ! D10 D(6,2,3,4) 167.5595 -DE/DX = 0.0 ! ! D11 D(6,2,3,8) -75.3744 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 46.632 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -70.4341 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 46.6321 -DE/DX = 0.0 ! ! D15 D(7,2,3,9) 168.6384 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -37.7675 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -157.6515 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) 83.6957 -DE/DX = 0.0 ! ! D19 D(3,4,5,1) 11.8322 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -107.3888 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 132.9185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.104148 0.042904 -0.769579 2 6 0 -0.080412 -1.044402 0.713113 3 6 0 0.041947 -0.151069 1.941727 4 16 0 -1.246505 1.154703 1.815093 5 6 0 -1.112153 1.395275 -0.012916 6 1 0 0.785842 -1.704528 0.611906 7 1 0 -0.989599 -1.648809 0.754252 8 1 0 -0.156736 -0.708407 2.861675 9 1 0 1.034679 0.300974 2.003050 10 1 0 -0.622387 2.342672 -0.243898 11 1 0 -2.123821 1.399477 -0.421932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.838797 0.000000 3 C 2.722159 1.523977 0.000000 4 S 3.036710 2.722167 1.838799 0.000000 5 C 1.848654 2.746567 2.746589 1.848660 0.000000 6 H 2.398771 1.093803 2.176014 3.708543 3.688030 7 H 2.442944 1.092529 2.171959 3.008498 3.141658 8 H 3.708536 2.176014 1.093803 2.398772 3.688031 9 H 3.008488 2.171958 1.092529 2.442946 3.141736 10 H 2.415336 3.561162 3.381869 2.457690 1.091231 11 H 2.457688 3.381773 3.561127 2.415343 1.091231 6 7 8 9 10 6 H 0.000000 7 H 1.782009 0.000000 8 H 2.634800 2.453415 0.000000 9 H 2.453413 3.075524 1.782009 0.000000 10 H 4.369821 4.130747 4.378413 3.458782 0.000000 11 H 4.378334 3.458600 4.369745 4.130783 1.782026 11 11 H 0.000000 Stoichiometry C3H6S2 Framework group C1[X(C3H6S2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.515715 0.311855 -0.089475 2 6 0 -0.684317 -1.272321 0.335186 3 6 0 0.684314 -1.272336 -0.335152 4 16 0 1.515720 0.311860 0.089430 5 6 0 -0.000006 1.366433 0.000041 6 1 0 -1.316509 -2.078278 -0.048446 7 1 0 -0.592268 -1.373159 1.419151 8 1 0 1.316506 -2.078275 0.048516 9 1 0 0.592263 -1.373224 -1.419112 10 1 0 0.018525 1.996468 -0.890744 11 1 0 -0.018545 1.996367 0.890897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2211462 2.9516892 2.0190884 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.88134 -88.88134 -10.24244 -10.22669 -10.22646 Alpha occ. eigenvalues -- -7.94271 -7.94270 -5.90800 -5.90799 -5.90432 Alpha occ. eigenvalues -- -5.90429 -5.89701 -5.89701 -0.84836 -0.74579 Alpha occ. eigenvalues -- -0.73470 -0.59312 -0.59201 -0.47931 -0.45724 Alpha occ. eigenvalues -- -0.44287 -0.39723 -0.37674 -0.37273 -0.34589 Alpha occ. eigenvalues -- -0.30722 -0.23883 -0.22826 Alpha virt. eigenvalues -- -0.00536 0.05938 0.06393 0.06760 0.10577 Alpha virt. eigenvalues -- 0.11611 0.13401 0.15117 0.16530 0.17998 Alpha virt. eigenvalues -- 0.21440 0.34128 0.36314 0.36439 0.37922 Alpha virt. eigenvalues -- 0.39227 0.39352 0.40451 0.40995 0.47101 Alpha virt. eigenvalues -- 0.50066 0.51978 0.56941 0.58701 0.60565 Alpha virt. eigenvalues -- 0.63001 0.70018 0.72563 0.74513 0.81681 Alpha virt. eigenvalues -- 0.83823 0.84373 0.84878 0.85726 0.87019 Alpha virt. eigenvalues -- 0.89286 0.91100 0.92982 0.95129 0.95848 Alpha virt. eigenvalues -- 0.99944 1.02664 1.05538 1.09310 1.23678 Alpha virt. eigenvalues -- 1.32609 1.43576 1.43937 1.50519 1.50522 Alpha virt. eigenvalues -- 1.63198 1.70863 1.85541 1.87577 1.99305 Alpha virt. eigenvalues -- 2.03267 2.05135 2.07788 2.08953 2.12266 Alpha virt. eigenvalues -- 2.13960 2.21973 2.25611 2.29784 2.38697 Alpha virt. eigenvalues -- 2.48737 2.48963 2.49604 2.51149 2.63718 Alpha virt. eigenvalues -- 2.68521 2.77927 2.79427 2.84976 3.21095 Alpha virt. eigenvalues -- 3.22839 3.25439 3.41307 3.43378 3.45091 Alpha virt. eigenvalues -- 3.91962 3.96536 4.30115 4.36464 4.52645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.718495 0.270348 -0.068875 -0.058656 0.227913 -0.040537 2 C 0.270348 5.130313 0.332479 -0.068872 -0.027018 0.372219 3 C -0.068875 0.332479 5.130314 0.270350 -0.027016 -0.018905 4 S -0.058656 -0.068872 0.270350 15.718503 0.227911 0.006489 5 C 0.227913 -0.027018 -0.027016 0.227911 5.312154 0.003198 6 H -0.040537 0.372219 -0.018905 0.006489 0.003198 0.553754 7 H -0.046403 0.382826 -0.043806 0.003188 -0.002280 -0.031434 8 H 0.006490 -0.018904 0.372218 -0.040538 0.003198 -0.002400 9 H 0.003188 -0.043804 0.382826 -0.046404 -0.002280 -0.003470 10 H -0.046748 0.002114 0.000597 -0.038429 0.381458 -0.000004 11 H -0.038431 0.000596 0.002114 -0.046753 0.381457 -0.000113 7 8 9 10 11 1 S -0.046403 0.006490 0.003188 -0.046748 -0.038431 2 C 0.382826 -0.018904 -0.043804 0.002114 0.000596 3 C -0.043806 0.372218 0.382826 0.000597 0.002114 4 S 0.003188 -0.040538 -0.046404 -0.038429 -0.046753 5 C -0.002280 0.003198 -0.002280 0.381458 0.381457 6 H -0.031434 -0.002400 -0.003470 -0.000004 -0.000113 7 H 0.576956 -0.003470 0.004865 -0.000111 0.000894 8 H -0.003470 0.553757 -0.031435 -0.000113 -0.000004 9 H 0.004865 -0.031435 0.576957 0.000893 -0.000111 10 H -0.000111 -0.000113 0.000893 0.562778 -0.040888 11 H 0.000894 -0.000004 -0.000111 -0.040888 0.562786 Mulliken charges: 1 1 S 0.073217 2 C -0.332297 3 C -0.332295 4 S 0.073211 5 C -0.478694 6 H 0.161202 7 H 0.158775 8 H 0.161201 9 H 0.158775 10 H 0.178453 11 H 0.178452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.073217 2 C -0.012320 3 C -0.012319 4 S 0.073211 5 C -0.121789 Electronic spatial extent (au): = 617.5120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.4154 Z= 0.0002 Tot= 1.4154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6565 YY= -37.8045 ZZ= -46.3270 XY= 0.0000 XZ= -0.6055 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3938 YY= 7.4582 ZZ= -1.0643 XY= 0.0000 XZ= -0.6055 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0151 ZZZ= 0.0007 XYY= -0.0001 XXY= -8.2301 XXZ= -0.0002 XZZ= -0.0002 YZZ= -0.6825 YYZ= -0.0001 XYZ= 1.1681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -482.5264 YYYY= -282.9291 ZZZZ= -86.0835 XXXY= 0.0002 XXXZ= 3.1019 YYYX= 0.0002 YYYZ= -0.0006 ZZZX= -4.0918 ZZZY= 0.0006 XXYY= -118.9466 XXZZ= -101.2449 YYZZ= -60.3690 XXYZ= 0.0000 YYXZ= 2.1789 ZZXY= -0.0002 N-N= 2.900264116598D+02 E-N=-2.745184677844D+03 KE= 9.104866262342D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|C3H6S2|SC4011|29 -Nov-2013|0||# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Fre q NMR EmpiricalDispersion=GD3||Title||0,1|S,-0.1041476292,0.0429038232 ,-0.7695790951|C,-0.0804121952,-1.0444017038,0.7131131817|C,0.04194734 69,-0.1510686033,1.9417266357|S,-1.246504813,1.1547026003,1.8150929262 |C,-1.1121526374,1.3952750508,-0.0129160768|H,0.78584211,-1.7045277912 ,0.6119059942|H,-0.9895985428,-1.6488088628,0.7542524127|H,-0.15673575 82,-0.7084068774,2.8616750657|H,1.0346794705,0.3009735557,2.003049727| H,-0.6223865557,2.3426720277,-0.2438982977|H,-2.1238207959,1.399476780 6,-0.4219324737||Version=EM64W-G09RevD.01|State=1-A|HF=-914.3251181|RM SD=7.251e-009|RMSF=1.034e-004|Dipole=0.2305867,-0.420624,0.2828103|Qua drupole=-0.3771865,2.3836492,-2.0064626,-1.3921555,2.7588703,-3.565566 3|PG=C01 [X(C3H6S2)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:08:25 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\Gau-5376.chk" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.1041476292,0.0429038232,-0.7695790951 C,0,-0.0804121952,-1.0444017038,0.7131131817 C,0,0.0419473469,-0.1510686033,1.9417266357 S,0,-1.246504813,1.1547026003,1.8150929262 C,0,-1.1121526374,1.3952750508,-0.0129160768 H,0,0.78584211,-1.7045277912,0.6119059942 H,0,-0.9895985428,-1.6488088628,0.7542524127 H,0,-0.1567357582,-0.7084068774,2.8616750657 H,0,1.0346794705,0.3009735557,2.003049727 H,0,-0.6223865557,2.3426720277,-0.2438982977 H,0,-2.1238207959,1.3994767806,-0.4219324737 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8388 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.8487 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.524 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0925 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.8388 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.8487 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0912 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 96.2906 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 107.7268 calculate D2E/DX2 analytically ! ! A3 A(1,2,6) 107.0065 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 110.2884 calculate D2E/DX2 analytically ! ! A5 A(3,2,6) 111.394 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 111.1461 calculate D2E/DX2 analytically ! ! A7 A(6,2,7) 109.1881 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 107.7271 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 111.394 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 111.146 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 107.0064 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 110.2883 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 109.1881 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 96.2914 calculate D2E/DX2 analytically ! ! A15 A(1,5,4) 110.436 calculate D2E/DX2 analytically ! ! A16 A(1,5,10) 107.6834 calculate D2E/DX2 analytically ! ! A17 A(1,5,11) 110.7879 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 110.7877 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 107.6835 calculate D2E/DX2 analytically ! ! A20 A(10,5,11) 109.4761 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -37.7729 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -157.6568 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 83.6903 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 11.8408 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,10) 132.9267 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -107.3805 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 50.4934 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 167.5596 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -70.4341 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,4) 167.5595 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,8) -75.3744 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,9) 46.632 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -70.4341 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,8) 46.6321 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,9) 168.6384 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -37.7675 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -157.6515 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) 83.6957 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,1) 11.8322 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -107.3888 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) 132.9185 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.104148 0.042904 -0.769579 2 6 0 -0.080412 -1.044402 0.713113 3 6 0 0.041947 -0.151069 1.941727 4 16 0 -1.246505 1.154703 1.815093 5 6 0 -1.112153 1.395275 -0.012916 6 1 0 0.785842 -1.704528 0.611906 7 1 0 -0.989599 -1.648809 0.754252 8 1 0 -0.156736 -0.708407 2.861675 9 1 0 1.034679 0.300974 2.003050 10 1 0 -0.622387 2.342672 -0.243898 11 1 0 -2.123821 1.399477 -0.421932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.838797 0.000000 3 C 2.722159 1.523977 0.000000 4 S 3.036710 2.722167 1.838799 0.000000 5 C 1.848654 2.746567 2.746589 1.848660 0.000000 6 H 2.398771 1.093803 2.176014 3.708543 3.688030 7 H 2.442944 1.092529 2.171959 3.008498 3.141658 8 H 3.708536 2.176014 1.093803 2.398772 3.688031 9 H 3.008488 2.171958 1.092529 2.442946 3.141736 10 H 2.415336 3.561162 3.381869 2.457690 1.091231 11 H 2.457688 3.381773 3.561127 2.415343 1.091231 6 7 8 9 10 6 H 0.000000 7 H 1.782009 0.000000 8 H 2.634800 2.453415 0.000000 9 H 2.453413 3.075524 1.782009 0.000000 10 H 4.369821 4.130747 4.378413 3.458782 0.000000 11 H 4.378334 3.458600 4.369745 4.130783 1.782026 11 11 H 0.000000 Stoichiometry C3H6S2 Framework group C1[X(C3H6S2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.515715 0.311855 -0.089475 2 6 0 -0.684317 -1.272321 0.335186 3 6 0 0.684314 -1.272336 -0.335152 4 16 0 1.515720 0.311860 0.089430 5 6 0 -0.000006 1.366433 0.000041 6 1 0 -1.316509 -2.078278 -0.048446 7 1 0 -0.592268 -1.373159 1.419151 8 1 0 1.316506 -2.078275 0.048516 9 1 0 0.592263 -1.373224 -1.419112 10 1 0 0.018525 1.996468 -0.890744 11 1 0 -0.018545 1.996367 0.890897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2211462 2.9516892 2.0190884 Standard basis: 6-31G(d,p) (6D, 7F) There are 113 symmetry adapted cartesian basis functions of A symmetry. There are 113 symmetry adapted basis functions of A symmetry. 113 basis functions, 230 primitive gaussians, 113 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 290.0325533786 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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. Nuclear repulsion after empirical dispersion term = 290.0264116598 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 11. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 -1.515715 0.311855 -0.089475 2 C 2 1.9255 1.100 -0.684317 -1.272321 0.335186 3 C 3 1.9255 1.100 0.684314 -1.272336 -0.335152 4 S 4 2.0175 1.100 1.515720 0.311860 0.089430 5 C 5 1.9255 1.100 -0.000006 1.366433 0.000041 6 H 6 1.4430 1.100 -1.316509 -2.078278 -0.048446 7 H 7 1.4430 1.100 -0.592268 -1.373159 1.419151 8 H 8 1.4430 1.100 1.316506 -2.078275 0.048516 9 H 9 1.4430 1.100 0.592263 -1.373224 -1.419112 10 H 10 1.4430 1.100 0.018525 1.996468 -0.890744 11 H 11 1.4430 1.100 -0.018545 1.996367 0.890897 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 6.87D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-5376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=25223929. 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. Inv3: Mode=1 IEnd= 3878307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 512 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1014 629. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -914.325118104 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 113 NOA= 28 NOB= 28 NVA= 85 NVB= 85 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=25106415. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 7.93D-14 3.33D-08 XBig12= 8.48D+00 1.84D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.93D-14 3.33D-08 XBig12= 1.42D-02 8.04D-02. 3 vectors produced by pass 2 Test12= 7.93D-14 3.33D-08 XBig12= 6.28D-05 2.42D-03. 3 vectors produced by pass 3 Test12= 7.93D-14 3.33D-08 XBig12= 8.42D-08 1.17D-04. 3 vectors produced by pass 4 Test12= 7.93D-14 3.33D-08 XBig12= 3.04D-10 8.33D-06. 3 vectors produced by pass 5 Test12= 7.93D-14 3.33D-08 XBig12= 1.01D-12 3.85D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 471.6505 Anisotropy = 358.1220 XX= 484.9287 YX= 85.0059 ZX= -31.0624 XY= 45.1409 YY= 684.4389 ZY= -39.6016 XZ= 46.0988 YZ= -80.2353 ZZ= 245.5838 Eigenvalues: 236.4683 468.0846 710.3985 2 C Isotropic = 147.6954 Anisotropy = 34.4768 XX= 167.1691 YX= 4.3545 ZX= -9.3721 XY= -9.8721 YY= 159.5008 ZY= -4.1687 XZ= -17.9638 YZ= -23.4724 ZZ= 116.4162 Eigenvalues: 109.0424 163.3638 170.6799 3 C Isotropic = 147.6952 Anisotropy = 34.4778 XX= 167.1693 YX= -4.3561 ZX= -9.3725 XY= 9.8721 YY= 159.5016 ZY= 4.1673 XZ= -17.9645 YZ= 23.4717 ZZ= 116.4147 Eigenvalues: 109.0415 163.3638 170.6804 4 S Isotropic = 471.6543 Anisotropy = 358.1229 XX= 484.9487 YX= -85.0043 ZX= -31.0584 XY= -45.1490 YY= 684.4401 ZY= 39.6036 XZ= 46.0898 YZ= 80.2349 ZZ= 245.5740 Eigenvalues: 236.4590 468.1009 710.4029 5 C Isotropic = 149.4771 Anisotropy = 50.1220 XX= 182.7886 YX= 0.0005 ZX= -4.0974 XY= -0.0007 YY= 167.1749 ZY= 0.0027 XZ= -1.8045 YZ= 0.0048 ZZ= 98.4677 Eigenvalues: 98.3645 167.1749 182.8918 6 H Isotropic = 28.6425 Anisotropy = 12.1300 XX= 29.1792 YX= 5.6533 ZX= 0.6161 XY= 3.9269 YY= 33.6301 ZY= 1.0330 XZ= -0.1960 YZ= 0.5075 ZZ= 23.1182 Eigenvalues: 23.0572 26.1411 36.7292 7 H Isotropic = 28.7287 Anisotropy = 11.7708 XX= 25.0212 YX= -1.9770 ZX= -1.1912 XY= -1.2343 YY= 27.9344 ZY= -5.1381 XZ= -1.1892 YZ= -5.6100 ZZ= 33.2306 Eigenvalues: 22.8019 26.8084 36.5759 8 H Isotropic = 28.6424 Anisotropy = 12.1300 XX= 29.1791 YX= -5.6532 ZX= 0.6165 XY= -3.9268 YY= 33.6300 ZY= -1.0334 XZ= -0.1957 YZ= -0.5080 ZZ= 23.1182 Eigenvalues: 23.0571 26.1411 36.7291 9 H Isotropic = 28.7287 Anisotropy = 11.7707 XX= 25.0211 YX= 1.9770 ZX= -1.1912 XY= 1.2343 YY= 27.9349 ZY= 5.1382 XZ= -1.1891 YZ= 5.6102 ZZ= 33.2302 Eigenvalues: 22.8019 26.8084 36.5759 10 H Isotropic = 27.8474 Anisotropy = 12.4456 XX= 26.1066 YX= -0.0128 ZX= 0.1143 XY= 0.6960 YY= 31.1695 ZY= -7.1968 XZ= -0.0883 YZ= -6.8083 ZZ= 26.2661 Eigenvalues: 21.2895 26.1082 36.1444 11 H Isotropic = 27.8474 Anisotropy = 12.4458 XX= 26.1067 YX= 0.0125 ZX= 0.1143 XY= -0.6962 YY= 31.1679 ZY= 7.1975 XZ= -0.0882 YZ= 6.8090 ZZ= 26.2674 Eigenvalues: 21.2891 26.1084 36.1445 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=25106707. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 36. 33 vectors produced by pass 0 Test12= 6.61D-15 2.78D-09 XBig12= 5.99D+01 3.58D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.61D-15 2.78D-09 XBig12= 8.21D+00 1.08D+00. 33 vectors produced by pass 2 Test12= 6.61D-15 2.78D-09 XBig12= 8.33D-02 7.19D-02. 33 vectors produced by pass 3 Test12= 6.61D-15 2.78D-09 XBig12= 1.96D-04 2.79D-03. 33 vectors produced by pass 4 Test12= 6.61D-15 2.78D-09 XBig12= 4.49D-07 1.28D-04. 20 vectors produced by pass 5 Test12= 6.61D-15 2.78D-09 XBig12= 3.40D-10 4.32D-06. 3 vectors produced by pass 6 Test12= 6.61D-15 2.78D-09 XBig12= 3.19D-13 1.47D-07. 1 vectors produced by pass 7 Test12= 6.61D-15 2.78D-09 XBig12= 3.95D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 189 with 36 vectors. Isotropic polarizability for W= 0.000000 75.96 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.580441D+00 -0.703486D-03 0.590141D+01 2 -0.108525D-02 0.665427D+01 -0.147120D-03 3 0.829401D+01 -0.168693D-03 -0.612808D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.111483D+01 0.213147D-03 0.212590D+02 2 -0.213580D-02 0.102984D+02 -0.411703D-03 3 -0.123377D+02 -0.846237D-03 -0.918362D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.156084D-01 0.206852D-03 -0.243369D+01 2 0.206852D-03 -0.779648D+00 -0.782893D-04 3 -0.243369D+01 -0.782893D-04 0.741012D+00 OR G Eigenvalues: -2.1002 -0.7796 2.8256 Iso= 0.0181 Eigenvectors: (1) 0.759474 -0.000080 0.650537 (2) 0.000026 1.000000 0.000093 (3) -0.650537 -0.000054 0.759474 w= 0.000000 a.u., Optical Rotation Beta= 0.0181 au. Molar Mass = 106.2004 grams/mole, [Alpha]D (static) = 6.58 deg. AAT (total): 0.0332 0.1278 0.0821 -0.0466 0.0255 0.4060 -0.0976 -0.5346 0.0396 -0.0444 0.0727 0.0760 0.0155 -0.0585 -0.4965 0.1466 -0.1564 0.0077 -0.0445 -0.0727 0.0760 -0.0155 -0.0585 0.4965 0.1466 0.1564 0.0076 0.0332 -0.1278 0.0821 0.0466 0.0255 -0.4060 -0.0976 0.5346 0.0396 -0.0517 0.0000 -0.1854 0.0000 -0.0198 0.0000 -0.2738 0.0000 -0.0243 0.0374 -0.0872 0.0293 0.1417 -0.0376 -0.0438 -0.0699 0.0549 -0.0073 0.0444 0.0872 -0.0944 -0.1723 0.0641 0.1082 0.1655 -0.0300 -0.0484 0.0374 0.0873 0.0293 -0.1417 -0.0376 0.0438 -0.0699 -0.0549 -0.0073 0.0444 -0.0872 -0.0945 0.1723 0.0641 -0.1082 0.1655 0.0300 -0.0484 -0.0228 -0.1219 0.0505 0.2577 0.0175 0.0146 -0.0694 -0.0220 -0.0024 -0.0228 0.1219 0.0506 -0.2577 0.0175 -0.0146 -0.0694 0.0220 -0.0024 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.88134 -88.88134 -10.24244 -10.22669 -10.22646 Alpha occ. eigenvalues -- -7.94271 -7.94270 -5.90800 -5.90799 -5.90432 Alpha occ. eigenvalues -- -5.90429 -5.89701 -5.89701 -0.84836 -0.74579 Alpha occ. eigenvalues -- -0.73470 -0.59312 -0.59201 -0.47931 -0.45724 Alpha occ. eigenvalues -- -0.44287 -0.39723 -0.37674 -0.37273 -0.34588 Alpha occ. eigenvalues -- -0.30722 -0.23883 -0.22826 Alpha virt. eigenvalues -- -0.00536 0.05938 0.06393 0.06760 0.10577 Alpha virt. eigenvalues -- 0.11611 0.13401 0.15117 0.16530 0.17998 Alpha virt. eigenvalues -- 0.21440 0.34128 0.36314 0.36439 0.37922 Alpha virt. eigenvalues -- 0.39227 0.39352 0.40451 0.40995 0.47101 Alpha virt. eigenvalues -- 0.50066 0.51978 0.56941 0.58701 0.60565 Alpha virt. eigenvalues -- 0.63001 0.70018 0.72563 0.74513 0.81681 Alpha virt. eigenvalues -- 0.83823 0.84373 0.84878 0.85726 0.87019 Alpha virt. eigenvalues -- 0.89286 0.91100 0.92982 0.95129 0.95848 Alpha virt. eigenvalues -- 0.99944 1.02664 1.05538 1.09310 1.23678 Alpha virt. eigenvalues -- 1.32609 1.43576 1.43937 1.50519 1.50522 Alpha virt. eigenvalues -- 1.63198 1.70863 1.85541 1.87577 1.99305 Alpha virt. eigenvalues -- 2.03267 2.05135 2.07788 2.08953 2.12266 Alpha virt. eigenvalues -- 2.13960 2.21973 2.25611 2.29784 2.38697 Alpha virt. eigenvalues -- 2.48737 2.48963 2.49604 2.51149 2.63718 Alpha virt. eigenvalues -- 2.68521 2.77927 2.79427 2.84976 3.21095 Alpha virt. eigenvalues -- 3.22839 3.25439 3.41307 3.43378 3.45091 Alpha virt. eigenvalues -- 3.91962 3.96536 4.30115 4.36464 4.52645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.718495 0.270348 -0.068875 -0.058656 0.227913 -0.040537 2 C 0.270348 5.130312 0.332479 -0.068872 -0.027018 0.372219 3 C -0.068875 0.332479 5.130314 0.270350 -0.027016 -0.018905 4 S -0.058656 -0.068872 0.270350 15.718503 0.227911 0.006489 5 C 0.227913 -0.027018 -0.027016 0.227911 5.312155 0.003198 6 H -0.040537 0.372219 -0.018905 0.006489 0.003198 0.553754 7 H -0.046403 0.382826 -0.043806 0.003188 -0.002280 -0.031434 8 H 0.006490 -0.018904 0.372218 -0.040538 0.003198 -0.002400 9 H 0.003188 -0.043804 0.382826 -0.046404 -0.002280 -0.003470 10 H -0.046748 0.002114 0.000597 -0.038429 0.381458 -0.000004 11 H -0.038430 0.000596 0.002114 -0.046753 0.381457 -0.000113 7 8 9 10 11 1 S -0.046403 0.006490 0.003188 -0.046748 -0.038430 2 C 0.382826 -0.018904 -0.043804 0.002114 0.000596 3 C -0.043806 0.372218 0.382826 0.000597 0.002114 4 S 0.003188 -0.040538 -0.046404 -0.038429 -0.046753 5 C -0.002280 0.003198 -0.002280 0.381458 0.381457 6 H -0.031434 -0.002400 -0.003470 -0.000004 -0.000113 7 H 0.576956 -0.003470 0.004865 -0.000111 0.000894 8 H -0.003470 0.553757 -0.031435 -0.000113 -0.000004 9 H 0.004865 -0.031435 0.576957 0.000893 -0.000111 10 H -0.000111 -0.000113 0.000893 0.562778 -0.040888 11 H 0.000894 -0.000004 -0.000111 -0.040888 0.562786 Mulliken charges: 1 1 S 0.073217 2 C -0.332297 3 C -0.332295 4 S 0.073211 5 C -0.478695 6 H 0.161202 7 H 0.158775 8 H 0.161201 9 H 0.158775 10 H 0.178453 11 H 0.178453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.073217 2 C -0.012320 3 C -0.012319 4 S 0.073211 5 C -0.121790 APT charges: 1 1 S -0.203675 2 C 0.161457 3 C 0.161456 4 S -0.203685 5 C 0.219783 6 H 0.004618 7 H -0.038906 8 H 0.004614 9 H -0.038905 10 H -0.033371 11 H -0.033386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.203675 2 C 0.127168 3 C 0.127165 4 S -0.203685 5 C 0.153027 Electronic spatial extent (au): = 617.5120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.4154 Z= 0.0002 Tot= 1.4154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6565 YY= -37.8045 ZZ= -46.3270 XY= 0.0000 XZ= -0.6055 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3938 YY= 7.4582 ZZ= -1.0643 XY= 0.0000 XZ= -0.6055 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0152 ZZZ= 0.0007 XYY= -0.0001 XXY= -8.2301 XXZ= -0.0002 XZZ= -0.0002 YZZ= -0.6825 YYZ= -0.0001 XYZ= 1.1681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -482.5264 YYYY= -282.9291 ZZZZ= -86.0835 XXXY= 0.0002 XXXZ= 3.1019 YYYX= 0.0002 YYYZ= -0.0006 ZZZX= -4.0918 ZZZY= 0.0006 XXYY= -118.9466 XXZZ= -101.2449 YYZZ= -60.3690 XXYZ= 0.0000 YYXZ= 2.1789 ZZXY= -0.0002 N-N= 2.900264116598D+02 E-N=-2.745184678069D+03 KE= 9.104866260793D+02 Exact polarizability: 86.901 0.000 83.940 2.487 0.000 57.048 Approx polarizability: 104.619 0.000 105.861 4.005 0.000 70.773 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -44.0117 -0.0049 -0.0045 -0.0028 6.9282 9.9039 Low frequencies --- 19.9760 265.0991 399.3221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.8191016 1.5191865 176.5832633 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- -43.9254 265.0986 399.3221 Red. masses -- 2.9469 2.0581 16.4236 Frc consts -- 0.0033 0.0852 1.5430 IR Inten -- 16.2334 1.2976 0.0342 Dip. str. -- 0.0000 19.5267 0.3416 Rot. str. -- 0.0000 9.6836 -0.5791 E-M angle -- 90.0000 0.0122 179.9744 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.11 0.00 -0.03 -0.06 0.47 0.01 0.01 2 6 0.01 -0.04 -0.10 0.08 0.07 0.15 0.06 -0.17 0.06 3 6 0.01 0.04 -0.10 -0.08 0.07 -0.15 -0.06 -0.17 -0.06 4 16 -0.02 -0.01 0.11 0.00 -0.03 0.06 -0.47 0.01 -0.01 5 6 0.04 0.00 -0.28 0.00 -0.01 0.00 0.00 0.26 0.00 6 1 0.02 0.00 -0.19 0.02 -0.03 0.47 -0.21 0.07 0.00 7 1 0.02 -0.17 -0.11 0.34 0.32 0.16 0.10 -0.27 0.05 8 1 0.02 0.00 -0.19 -0.02 -0.03 -0.47 0.21 0.07 0.00 9 1 0.02 0.17 -0.11 -0.34 0.32 -0.16 -0.10 -0.27 -0.05 10 1 0.06 -0.32 -0.50 0.03 -0.01 0.00 -0.06 0.26 -0.01 11 1 0.06 0.32 -0.50 -0.03 -0.01 0.00 0.06 0.26 0.01 4 5 6 A A A Frequencies -- 467.7363 665.6299 675.0333 Red. masses -- 3.3550 5.8309 3.4087 Frc consts -- 0.4325 1.5221 0.9152 IR Inten -- 1.0449 2.5888 5.1183 Dip. str. -- 8.9123 15.5156 30.2487 Rot. str. -- -7.0996 -6.5319 16.7045 E-M angle -- 152.4237 179.9676 60.1981 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.09 0.01 0.09 -0.10 0.04 -0.06 0.09 -0.04 2 6 0.21 0.11 -0.06 -0.03 0.36 -0.10 0.10 -0.22 0.11 3 6 0.21 -0.11 -0.06 0.03 0.36 0.10 0.10 0.22 0.11 4 16 -0.09 -0.09 0.01 -0.09 -0.10 -0.04 -0.06 -0.09 -0.04 5 6 -0.06 0.00 0.01 0.00 -0.24 0.00 0.05 0.00 0.00 6 1 0.14 0.01 0.28 0.18 0.30 -0.31 0.33 -0.22 -0.26 7 1 0.41 0.38 -0.05 -0.15 0.14 -0.11 -0.16 -0.36 0.12 8 1 0.14 -0.01 0.28 -0.18 0.30 0.31 0.33 0.22 -0.26 9 1 0.41 -0.38 -0.05 0.15 0.14 0.11 -0.16 0.36 0.12 10 1 0.02 0.04 0.04 -0.04 -0.21 0.02 0.11 0.05 0.03 11 1 0.02 -0.04 0.04 0.04 -0.21 -0.02 0.11 -0.05 0.03 7 8 9 A A A Frequencies -- 687.8055 714.1569 874.6683 Red. masses -- 6.4381 5.8895 1.4287 Frc consts -- 1.7945 1.7698 0.6440 IR Inten -- 2.7401 4.9342 5.9918 Dip. str. -- 15.8931 27.5630 27.3290 Rot. str. -- -3.5977 -14.2148 -66.5460 E-M angle -- 179.9350 145.1425 155.3672 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.16 -0.01 0.12 0.10 0.01 0.01 0.01 -0.01 2 6 -0.02 -0.09 0.04 0.02 -0.01 0.02 -0.04 -0.09 -0.03 3 6 0.02 -0.09 -0.04 0.02 0.01 0.02 -0.04 0.09 -0.03 4 16 -0.05 0.16 0.01 0.12 -0.10 0.01 0.01 -0.01 -0.01 5 6 0.00 -0.56 0.00 -0.56 0.00 -0.05 -0.02 0.00 0.11 6 1 -0.08 -0.11 0.18 -0.03 0.11 -0.16 -0.02 -0.26 0.30 7 1 0.05 0.06 0.05 -0.09 -0.16 0.02 0.20 0.21 -0.03 8 1 0.08 -0.11 -0.18 -0.03 -0.11 -0.16 -0.02 0.26 0.30 9 1 -0.05 0.06 -0.05 -0.09 0.16 0.02 0.20 -0.21 -0.03 10 1 0.03 -0.49 0.05 -0.49 -0.01 -0.06 -0.01 -0.45 -0.20 11 1 -0.03 -0.49 -0.05 -0.49 0.01 -0.06 -0.01 0.45 -0.20 10 11 12 A A A Frequencies -- 879.6180 972.2955 986.5352 Red. masses -- 1.4470 1.5492 2.0724 Frc consts -- 0.6597 0.8629 1.1884 IR Inten -- 15.6964 1.8529 2.2539 Dip. str. -- 71.1889 7.6026 9.1146 Rot. str. -- 40.8044 13.2033 -4.6211 E-M angle -- 2.8698 0.0082 179.9689 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.02 0.01 -0.01 0.02 0.01 0.01 0.01 2 6 -0.05 -0.08 -0.03 -0.12 -0.02 -0.08 0.16 -0.02 -0.14 3 6 -0.05 0.08 -0.03 0.12 -0.02 0.08 -0.16 -0.02 0.14 4 16 0.01 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 -0.13 0.00 0.03 0.00 0.00 0.01 0.00 6 1 -0.04 -0.23 0.27 -0.18 -0.19 0.38 0.47 -0.34 0.02 7 1 0.19 0.16 -0.02 -0.08 0.51 -0.04 0.19 0.23 -0.13 8 1 -0.04 0.23 0.27 0.18 -0.19 -0.38 -0.47 -0.34 -0.02 9 1 0.19 -0.16 -0.02 0.08 0.51 0.04 -0.19 0.23 0.13 10 1 -0.06 0.49 0.21 -0.04 0.02 -0.01 0.11 0.00 0.00 11 1 -0.06 -0.49 0.21 0.04 0.02 0.01 -0.11 0.00 0.00 13 14 15 A A A Frequencies -- 1099.2664 1129.2215 1173.4759 Red. masses -- 1.0197 1.0430 1.3892 Frc consts -- 0.7260 0.7836 1.1271 IR Inten -- 0.8947 4.1313 2.0343 Dip. str. -- 3.2471 14.5955 6.9161 Rot. str. -- -13.3701 -2.5827 17.6814 E-M angle -- 179.9610 93.5573 0.0059 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.03 -0.10 0.02 0.08 3 6 0.00 0.00 0.00 0.00 0.02 0.03 0.10 0.02 -0.08 4 16 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 1 -0.10 0.07 0.01 -0.34 0.23 0.07 0.52 -0.40 -0.07 7 1 -0.01 0.00 0.00 0.44 -0.36 -0.03 -0.16 -0.06 0.09 8 1 0.10 0.07 -0.01 -0.34 -0.23 0.07 -0.52 -0.40 0.07 9 1 0.01 0.00 0.00 0.44 0.36 -0.03 0.16 -0.06 -0.09 10 1 0.70 -0.01 0.01 0.06 -0.01 0.00 0.10 0.01 0.00 11 1 -0.70 -0.01 -0.01 0.06 0.01 0.00 -0.10 0.01 0.00 16 17 18 A A A Frequencies -- 1219.5653 1287.7679 1322.2108 Red. masses -- 1.1718 1.2712 1.2011 Frc consts -- 1.0269 1.2420 1.2372 IR Inten -- 3.1856 11.6823 22.7332 Dip. str. -- 10.4206 36.1909 68.5911 Rot. str. -- 16.7766 5.5841 31.2184 E-M angle -- 43.3799 78.7993 0.0022 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 0.01 0.07 -0.08 -0.01 -0.08 0.03 -0.05 3 6 -0.02 -0.04 0.01 0.07 0.08 -0.01 0.08 0.03 0.05 4 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.10 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 6 1 0.16 -0.09 -0.02 -0.42 0.29 0.04 0.00 -0.11 0.12 7 1 0.15 -0.15 -0.02 -0.28 0.25 0.04 0.57 -0.35 -0.12 8 1 0.16 0.09 -0.02 -0.42 -0.29 0.04 0.00 -0.11 -0.12 9 1 0.15 0.15 -0.02 -0.28 -0.25 0.04 -0.57 -0.35 0.12 10 1 -0.64 -0.02 -0.03 -0.29 -0.01 -0.01 0.01 -0.01 -0.01 11 1 -0.64 0.02 -0.03 -0.29 0.01 -0.01 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 1474.4364 1483.5393 1488.0465 Red. masses -- 1.0790 1.0876 1.0940 Frc consts -- 1.3821 1.4103 1.4272 IR Inten -- 7.8621 0.1141 0.3984 Dip. str. -- 21.2725 0.3068 1.0681 Rot. str. -- -2.1198 -0.4551 1.0091 E-M angle -- 100.8177 179.9727 0.0161 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.03 0.03 0.02 -0.02 0.04 0.03 -0.02 3 6 -0.03 0.03 0.03 -0.03 0.02 0.02 -0.04 0.03 0.02 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 6 1 0.06 0.15 -0.47 -0.03 -0.07 0.25 -0.04 -0.11 0.38 7 1 0.33 0.38 0.03 -0.20 -0.21 -0.01 -0.28 -0.32 -0.02 8 1 0.06 -0.15 -0.47 0.03 -0.07 -0.25 0.04 -0.11 -0.38 9 1 0.33 -0.38 0.03 0.20 -0.21 0.01 0.28 -0.32 0.02 10 1 0.00 0.00 0.00 0.00 -0.47 -0.35 0.00 0.32 0.23 11 1 0.00 0.00 0.00 0.00 -0.47 0.35 0.00 0.32 -0.23 22 23 24 A A A Frequencies -- 3075.3911 3079.4226 3088.4310 Red. masses -- 1.0561 1.0587 1.0547 Frc consts -- 5.8851 5.9152 5.9272 IR Inten -- 15.1567 37.0524 23.7222 Dip. str. -- 19.6613 48.0014 30.6426 Rot. str. -- 26.5474 15.6196 -14.4651 E-M angle -- 13.9479 0.0133 179.9757 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 3 6 -0.02 0.03 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 6 1 0.30 0.39 0.20 -0.27 -0.33 -0.17 0.00 0.00 0.00 7 1 -0.04 0.03 -0.46 0.05 -0.03 0.53 0.00 0.00 -0.03 8 1 0.30 -0.39 0.20 0.27 -0.33 0.17 0.00 0.00 0.00 9 1 -0.04 -0.03 -0.46 -0.05 -0.03 -0.53 0.00 0.00 0.03 10 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.38 0.59 11 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.38 -0.59 25 26 27 A A A Frequencies -- 3131.0198 3144.0667 3151.1743 Red. masses -- 1.1091 1.1102 1.1136 Frc consts -- 6.4064 6.4657 6.5150 IR Inten -- 0.1531 20.6624 1.7896 Dip. str. -- 0.1950 26.2178 2.2657 Rot. str. -- 2.2808 -10.3259 -1.1341 E-M angle -- 0.0184 96.8018 92.1106 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.05 0.03 0.02 0.06 0.00 0.00 -0.01 3 6 0.03 -0.03 0.05 0.03 -0.02 0.06 0.00 0.00 -0.01 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.10 6 1 0.31 0.39 0.19 -0.27 -0.34 -0.16 0.03 0.04 0.02 7 1 0.03 -0.04 0.45 -0.04 0.04 -0.52 0.00 0.00 0.07 8 1 -0.31 0.39 -0.19 -0.27 0.34 -0.16 0.03 -0.04 0.02 9 1 -0.03 -0.04 -0.45 -0.04 -0.04 -0.52 0.00 0.00 0.07 10 1 0.00 -0.01 0.01 0.00 0.05 -0.08 0.02 0.40 -0.57 11 1 0.00 -0.01 -0.01 0.00 -0.05 -0.08 0.02 -0.40 -0.57 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 105.99109 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 345.65996 611.42657 893.83962 X 0.99995 0.00000 -0.01020 Y 0.00000 1.00000 0.00000 Z 0.01020 0.00000 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25058 0.14166 0.09690 Rotational constants (GHZ): 5.22115 2.95169 2.01909 1 imaginary frequencies ignored. Zero-point vibrational energy 226901.3 (Joules/Mol) 54.23071 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.42 574.53 672.97 957.69 971.22 (Kelvin) 989.60 1027.51 1258.45 1265.57 1398.91 1419.40 1581.60 1624.70 1688.37 1754.68 1852.81 1902.36 2121.38 2134.48 2140.96 4424.80 4430.60 4443.56 4504.83 4523.61 4533.83 Zero-point correction= 0.086422 (Hartree/Particle) Thermal correction to Energy= 0.091071 Thermal correction to Enthalpy= 0.092015 Thermal correction to Gibbs Free Energy= 0.057774 Sum of electronic and zero-point Energies= -914.238696 Sum of electronic and thermal Energies= -914.234047 Sum of electronic and thermal Enthalpies= -914.233103 Sum of electronic and thermal Free Energies= -914.267344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.148 17.270 72.067 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.891 Rotational 0.889 2.981 26.738 Vibrational 55.371 11.308 5.437 Vibration 1 0.671 1.737 1.628 Vibration 2 0.765 1.472 0.965 Vibration 3 0.825 1.322 0.744 Q Log10(Q) Ln(Q) Total Bot 0.266510D-26 -26.574286 -61.189554 Total V=0 0.150333D+14 13.177055 30.341289 Vib (Bot) 0.399376D-39 -39.398618 -90.718670 Vib (Bot) 1 0.730825D+00 -0.136186 -0.313581 Vib (Bot) 2 0.446569D+00 -0.350112 -0.806162 Vib (Bot) 3 0.361305D+00 -0.442126 -1.018032 Vib (V=0) 0.225280D+01 0.352722 0.812173 Vib (V=0) 1 0.138550D+01 0.141606 0.326059 Vib (V=0) 2 0.117039D+01 0.068331 0.157338 Vib (V=0) 3 0.111688D+01 0.048007 0.110539 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.428903D+08 7.632359 17.574157 Rotational 0.155587D+06 5.191973 11.954959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000116138 0.000103648 -0.000051281 2 6 0.000043351 0.000055144 0.000368587 3 6 0.000092063 -0.000302188 -0.000202507 4 16 -0.000010050 0.000126725 -0.000103246 5 6 0.000013878 -0.000025393 0.000016728 6 1 -0.000039628 -0.000007734 -0.000007438 7 1 -0.000032511 0.000007208 -0.000048384 8 1 0.000027736 0.000029423 -0.000007158 9 1 -0.000003520 0.000058465 0.000004210 10 1 -0.000011268 -0.000010614 0.000052438 11 1 0.000036088 -0.000034684 -0.000021949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368587 RMS 0.000103371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227412 RMS 0.000049838 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00048 0.00683 0.03647 0.04066 0.04218 Eigenvalues --- 0.05280 0.06560 0.07310 0.08039 0.08120 Eigenvalues --- 0.09203 0.09670 0.10121 0.10259 0.16372 Eigenvalues --- 0.17340 0.17782 0.19224 0.25156 0.25350 Eigenvalues --- 0.27852 0.33919 0.34019 0.34096 0.34398 Eigenvalues --- 0.34572 0.34751 Eigenvalue 1 is -4.82D-04 should be greater than 0.000000 Eigenvector: D19 D4 D20 D6 D21 1 0.35361 -0.35359 0.33952 -0.33951 0.33577 D5 D16 D1 D18 D3 1 -0.33575 -0.22135 0.22131 -0.22037 0.22034 Angle between quadratic step and forces= 45.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048675 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47482 0.00011 0.00000 0.00093 0.00093 3.47575 R2 3.49345 -0.00010 0.00000 -0.00046 -0.00046 3.49299 R3 2.87990 -0.00023 0.00000 -0.00121 -0.00121 2.87869 R4 2.06699 -0.00002 0.00000 -0.00006 -0.00006 2.06693 R5 2.06458 0.00001 0.00000 0.00001 0.00001 2.06459 R6 3.47483 0.00011 0.00000 0.00093 0.00093 3.47576 R7 2.06699 -0.00002 0.00000 -0.00006 -0.00006 2.06693 R8 2.06458 0.00001 0.00000 0.00001 0.00001 2.06459 R9 3.49346 -0.00010 0.00000 -0.00044 -0.00044 3.49302 R10 2.06213 -0.00003 0.00000 -0.00008 -0.00008 2.06205 R11 2.06213 -0.00003 0.00000 -0.00008 -0.00008 2.06205 A1 1.68059 0.00002 0.00000 -0.00009 -0.00009 1.68050 A2 1.88019 -0.00001 0.00000 -0.00011 -0.00011 1.88007 A3 1.86762 0.00001 0.00000 -0.00012 -0.00012 1.86750 A4 1.92490 -0.00004 0.00000 -0.00086 -0.00086 1.92404 A5 1.94419 0.00000 0.00000 0.00046 0.00046 1.94466 A6 1.93987 0.00006 0.00000 0.00059 0.00058 1.94045 A7 1.90569 -0.00001 0.00000 -0.00001 -0.00001 1.90568 A8 1.88019 -0.00001 0.00000 -0.00011 -0.00011 1.88008 A9 1.94419 0.00000 0.00000 0.00046 0.00046 1.94465 A10 1.93986 0.00006 0.00000 0.00058 0.00058 1.94044 A11 1.86761 0.00001 0.00000 -0.00012 -0.00012 1.86750 A12 1.92489 -0.00004 0.00000 -0.00086 -0.00086 1.92403 A13 1.90569 -0.00001 0.00000 -0.00001 -0.00001 1.90568 A14 1.68060 0.00002 0.00000 -0.00008 -0.00008 1.68052 A15 1.92747 -0.00001 0.00000 0.00012 0.00012 1.92759 A16 1.87943 0.00004 0.00000 0.00047 0.00047 1.87990 A17 1.93361 -0.00005 0.00000 -0.00061 -0.00061 1.93300 A18 1.93361 -0.00005 0.00000 -0.00062 -0.00062 1.93299 A19 1.87943 0.00004 0.00000 0.00047 0.00047 1.87990 A20 1.91072 0.00002 0.00000 0.00015 0.00015 1.91087 D1 -0.65926 -0.00002 0.00000 -0.00035 -0.00035 -0.65961 D2 -2.75163 -0.00002 0.00000 -0.00077 -0.00077 -2.75240 D3 1.46067 0.00001 0.00000 -0.00022 -0.00022 1.46045 D4 0.20666 -0.00001 0.00000 0.00006 0.00006 0.20672 D5 2.32001 -0.00005 0.00000 -0.00033 -0.00033 2.31967 D6 -1.87414 -0.00003 0.00000 -0.00022 -0.00022 -1.87436 D7 0.88128 -0.00001 0.00000 0.00019 0.00019 0.88147 D8 2.92447 -0.00001 0.00000 0.00024 0.00024 2.92471 D9 -1.22931 0.00001 0.00000 0.00097 0.00097 -1.22834 D10 2.92446 -0.00001 0.00000 0.00024 0.00024 2.92471 D11 -1.31553 -0.00001 0.00000 0.00029 0.00029 -1.31524 D12 0.81388 0.00001 0.00000 0.00102 0.00102 0.81490 D13 -1.22931 0.00001 0.00000 0.00097 0.00097 -1.22834 D14 0.81388 0.00001 0.00000 0.00102 0.00102 0.81490 D15 2.94330 0.00004 0.00000 0.00174 0.00174 2.94504 D16 -0.65917 -0.00002 0.00000 -0.00026 -0.00026 -0.65942 D17 -2.75154 -0.00002 0.00000 -0.00068 -0.00068 -2.75222 D18 1.46077 0.00001 0.00000 -0.00013 -0.00013 1.46064 D19 0.20651 -0.00001 0.00000 -0.00010 -0.00010 0.20641 D20 -1.87429 -0.00003 0.00000 -0.00037 -0.00037 -1.87466 D21 2.31987 -0.00005 0.00000 -0.00048 -0.00048 2.31938 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-5.116786D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8388 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.8487 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.524 -DE/DX = -0.0002 ! ! R4 R(2,6) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.8388 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0925 -DE/DX = 0.0 ! ! R9 R(4,5) 1.8487 -DE/DX = -0.0001 ! ! R10 R(5,10) 1.0912 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,5) 96.2906 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.7268 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0065 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.2884 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.394 -DE/DX = 0.0 ! ! A6 A(3,2,7) 111.1461 -DE/DX = 0.0001 ! ! A7 A(6,2,7) 109.1881 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.7271 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.394 -DE/DX = 0.0 ! ! A10 A(2,3,9) 111.146 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.0064 -DE/DX = 0.0 ! ! A12 A(4,3,9) 110.2883 -DE/DX = 0.0 ! ! A13 A(8,3,9) 109.1881 -DE/DX = 0.0 ! ! A14 A(3,4,5) 96.2914 -DE/DX = 0.0 ! ! A15 A(1,5,4) 110.436 -DE/DX = 0.0 ! ! A16 A(1,5,10) 107.6834 -DE/DX = 0.0 ! ! A17 A(1,5,11) 110.7879 -DE/DX = 0.0 ! ! A18 A(4,5,10) 110.7877 -DE/DX = 0.0 ! ! A19 A(4,5,11) 107.6835 -DE/DX = 0.0 ! ! A20 A(10,5,11) 109.4761 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -37.7729 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -157.6568 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 83.6903 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 11.8408 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) 132.9267 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -107.3805 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 50.4934 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 167.5596 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -70.4341 -DE/DX = 0.0 ! ! D10 D(6,2,3,4) 167.5595 -DE/DX = 0.0 ! ! D11 D(6,2,3,8) -75.3744 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 46.632 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -70.4341 -DE/DX = 0.0 ! ! D14 D(7,2,3,8) 46.6321 -DE/DX = 0.0 ! ! D15 D(7,2,3,9) 168.6384 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -37.7675 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -157.6515 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) 83.6957 -DE/DX = 0.0 ! ! D19 D(3,4,5,1) 11.8322 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -107.3888 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 132.9185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d,p)|C3H6S2|SC4011|29 -Nov-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title||0,1|S,-0.1041476292,0.0429038232,-0.7695790951|C ,-0.0804121952,-1.0444017038,0.7131131817|C,0.0419473469,-0.1510686033 ,1.9417266357|S,-1.246504813,1.1547026003,1.8150929262|C,-1.1121526374 ,1.3952750508,-0.0129160768|H,0.78584211,-1.7045277912,0.6119059942|H, -0.9895985428,-1.6488088628,0.7542524127|H,-0.1567357582,-0.7084068774 ,2.8616750657|H,1.0346794705,0.3009735557,2.003049727|H,-0.6223865557, 2.3426720277,-0.2438982977|H,-2.1238207959,1.3994767806,-0.4219324737| |Version=EM64W-G09RevD.01|State=1-A|HF=-914.3251181|RMSD=3.832e-009|RM SF=1.034e-004|ZeroPoint=0.0864221|Thermal=0.0910713|Dipole=0.2305874,- 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EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:09:31 2013.