Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102189/Gau-32043.inp" -scrdir="/home/scan-user-1/run/102189/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32044. 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: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8292895.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- S(CH3)3 Optimisationc3v ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. -0.5212 C 0. 1.64414 0.26543 H 0.89107 2.16966 -0.08273 H -0.89107 2.16966 -0.08273 H 0. 1.54888 1.35265 C 1.42387 -0.82207 0.26543 H 1.43345 -1.85652 -0.08273 H 2.32452 -0.31315 -0.08273 H 1.34137 -0.77444 1.35265 C -1.42387 -0.82207 0.26543 H -2.32452 -0.31315 -0.08273 H -1.43345 -1.85652 -0.08273 H -1.34137 -0.77444 1.35265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 estimate D2E/DX2 ! ! R2 R(1,6) 1.8226 estimate D2E/DX2 ! ! R3 R(1,10) 1.8226 estimate D2E/DX2 ! ! R4 R(2,3) 1.0915 estimate D2E/DX2 ! ! R5 R(2,4) 1.0915 estimate D2E/DX2 ! ! R6 R(2,5) 1.0914 estimate D2E/DX2 ! ! R7 R(6,7) 1.0915 estimate D2E/DX2 ! ! R8 R(6,8) 1.0915 estimate D2E/DX2 ! ! R9 R(6,9) 1.0914 estimate D2E/DX2 ! ! R10 R(10,11) 1.0915 estimate D2E/DX2 ! ! R11 R(10,12) 1.0915 estimate D2E/DX2 ! ! R12 R(10,13) 1.0914 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.7441 estimate D2E/DX2 ! ! A2 A(2,1,10) 102.7441 estimate D2E/DX2 ! ! A3 A(6,1,10) 102.7441 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2567 estimate D2E/DX2 ! ! A5 A(1,2,4) 107.2567 estimate D2E/DX2 ! ! A6 A(1,2,5) 110.5611 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4451 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.0862 estimate D2E/DX2 ! ! A9 A(4,2,5) 111.0862 estimate D2E/DX2 ! ! A10 A(1,6,7) 107.2567 estimate D2E/DX2 ! ! A11 A(1,6,8) 107.2567 estimate D2E/DX2 ! ! A12 A(1,6,9) 110.5611 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4451 estimate D2E/DX2 ! ! A14 A(7,6,9) 111.0862 estimate D2E/DX2 ! ! A15 A(8,6,9) 111.0862 estimate D2E/DX2 ! ! A16 A(1,10,11) 107.2567 estimate D2E/DX2 ! ! A17 A(1,10,12) 107.2567 estimate D2E/DX2 ! ! A18 A(1,10,13) 110.5611 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4451 estimate D2E/DX2 ! ! A20 A(11,10,13) 111.0862 estimate D2E/DX2 ! ! A21 A(12,10,13) 111.0862 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.0367 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -174.4779 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -53.2206 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 174.4779 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -68.0367 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 53.2206 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 174.4779 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -68.0367 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 53.2206 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 68.0367 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -174.4779 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -53.2206 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 68.0367 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -174.4779 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -53.2206 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 174.4779 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -68.0367 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 53.2206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521202 2 6 0 0.000000 1.644141 0.265425 3 1 0 0.891067 2.169664 -0.082728 4 1 0 -0.891067 2.169664 -0.082728 5 1 0 0.000000 1.548882 1.352648 6 6 0 1.423868 -0.822071 0.265425 7 1 0 1.433451 -1.856518 -0.082728 8 1 0 2.324517 -0.313146 -0.082728 9 1 0 1.341371 -0.774441 1.352648 10 6 0 -1.423868 -0.822071 0.265425 11 1 0 -2.324517 -0.313146 -0.082728 12 1 0 -1.433451 -1.856518 -0.082728 13 1 0 -1.341371 -0.774441 1.352648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822631 0.000000 3 H 2.386148 1.091505 0.000000 4 H 2.386148 1.091505 1.782133 0.000000 5 H 2.431121 1.091388 1.799909 1.799909 0.000000 6 C 1.822631 2.847737 3.058687 3.798764 2.971678 7 H 2.386148 3.798764 4.062551 4.649035 3.963816 8 H 2.386148 3.058687 2.866901 4.062551 3.306181 9 H 2.431121 2.971678 3.306181 3.963816 2.682743 10 C 1.822631 2.847737 3.798764 3.058687 2.971678 11 H 2.386148 3.058687 4.062551 2.866901 3.306181 12 H 2.386148 3.798764 4.649035 4.062551 3.963816 13 H 2.431121 2.971678 3.963816 3.306181 2.682743 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.091505 1.782133 0.000000 9 H 1.091388 1.799909 1.799909 0.000000 10 C 2.847737 3.058687 3.798764 2.971678 0.000000 11 H 3.798764 4.062551 4.649035 3.963816 1.091505 12 H 3.058687 2.866901 4.062551 3.306181 1.091505 13 H 2.971678 3.306181 3.963816 2.682743 1.091388 11 12 13 11 H 0.000000 12 H 1.782133 0.000000 13 H 1.799909 1.799909 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521202 2 6 0 0.000000 1.644141 -0.265425 3 1 0 -0.891067 2.169664 0.082728 4 1 0 0.891067 2.169664 0.082728 5 1 0 0.000000 1.548882 -1.352648 6 6 0 -1.423868 -0.822071 -0.265425 7 1 0 -1.433451 -1.856518 0.082728 8 1 0 -2.324517 -0.313145 0.082728 9 1 0 -1.341371 -0.774441 -1.352648 10 6 0 1.423868 -0.822071 -0.265425 11 1 0 2.324517 -0.313145 0.082728 12 1 0 1.433451 -1.856518 0.082728 13 1 0 1.341371 -0.774441 -1.352648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072832 5.9072832 3.6665344 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9434676812 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272953 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16709 -10.41825 -10.41825 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06908 -0.92094 Alpha occ. eigenvalues -- -0.92094 -0.81209 -0.66852 -0.66218 -0.66218 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60272 -0.58063 -0.58063 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09931 -0.05806 Alpha virt. eigenvalues -- -0.05806 -0.05753 -0.02774 -0.02774 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01361 0.16085 0.17614 0.17614 Alpha virt. eigenvalues -- 0.23367 0.23367 0.25271 0.37268 0.39646 Alpha virt. eigenvalues -- 0.39646 0.45540 0.48794 0.48794 0.56399 Alpha virt. eigenvalues -- 0.58603 0.59305 0.59305 0.65042 0.65042 Alpha virt. eigenvalues -- 0.65520 0.66940 0.71071 0.71071 0.71737 Alpha virt. eigenvalues -- 0.71737 0.71844 0.80392 0.80392 1.09276 Alpha virt. eigenvalues -- 1.10802 1.10802 1.21614 1.24094 1.24094 Alpha virt. eigenvalues -- 1.31725 1.31725 1.39902 1.74937 1.81900 Alpha virt. eigenvalues -- 1.81900 1.82570 1.82579 1.84399 1.84399 Alpha virt. eigenvalues -- 1.87316 1.87316 1.89742 1.91317 1.91317 Alpha virt. eigenvalues -- 2.14999 2.14999 2.15231 2.15328 2.16390 Alpha virt. eigenvalues -- 2.16390 2.38476 2.42237 2.42237 2.59537 Alpha virt. eigenvalues -- 2.59537 2.62139 2.63317 2.63897 2.63897 Alpha virt. eigenvalues -- 2.93743 2.99024 2.99024 3.18704 3.20255 Alpha virt. eigenvalues -- 3.20255 3.21854 3.22625 3.22625 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23993 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971243 0.250614 -0.030587 -0.030587 -0.032209 0.250614 2 C 0.250614 5.162892 0.381903 0.381903 0.376166 -0.030108 3 H -0.030587 0.381903 0.462058 -0.014783 -0.018458 -0.000572 4 H -0.030587 0.381903 -0.014783 0.462058 -0.018458 0.002099 5 H -0.032209 0.376166 -0.018458 -0.018458 0.492259 -0.004101 6 C 0.250614 -0.030108 -0.000572 0.002099 -0.004101 5.162892 7 H -0.030587 0.002099 0.000001 -0.000052 0.000005 0.381903 8 H -0.030587 -0.000572 0.001494 0.000001 -0.000283 0.381903 9 H -0.032209 -0.004101 -0.000283 0.000005 0.004024 0.376166 10 C 0.250614 -0.030108 0.002099 -0.000572 -0.004101 -0.030108 11 H -0.030587 -0.000572 0.000001 0.001494 -0.000283 0.002099 12 H -0.030587 0.002099 -0.000052 0.000001 0.000005 -0.000572 13 H -0.032209 -0.004101 0.000005 -0.000283 0.004024 -0.004101 7 8 9 10 11 12 1 S -0.030587 -0.030587 -0.032209 0.250614 -0.030587 -0.030587 2 C 0.002099 -0.000572 -0.004101 -0.030108 -0.000572 0.002099 3 H 0.000001 0.001494 -0.000283 0.002099 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000572 0.001494 0.000001 5 H 0.000005 -0.000283 0.004024 -0.004101 -0.000283 0.000005 6 C 0.381903 0.381903 0.376166 -0.030108 0.002099 -0.000572 7 H 0.462058 -0.014783 -0.018458 -0.000572 0.000001 0.001494 8 H -0.014783 0.462058 -0.018458 0.002099 -0.000052 0.000001 9 H -0.018458 -0.018458 0.492259 -0.004101 0.000005 -0.000283 10 C -0.000572 0.002099 -0.004101 5.162892 0.381903 0.381903 11 H 0.000001 -0.000052 0.000005 0.381903 0.462058 -0.014783 12 H 0.001494 0.000001 -0.000283 0.381903 -0.014783 0.462058 13 H -0.000283 0.000005 0.004024 0.376166 -0.018458 -0.018458 13 1 S -0.032209 2 C -0.004101 3 H 0.000005 4 H -0.000283 5 H 0.004024 6 C -0.004101 7 H -0.000283 8 H 0.000005 9 H 0.004024 10 C 0.376166 11 H -0.018458 12 H -0.018458 13 H 0.492259 Mulliken charges: 1 1 S 0.557066 2 C -0.488115 3 H 0.217175 4 H 0.217175 5 H 0.201410 6 C -0.488115 7 H 0.217175 8 H 0.217175 9 H 0.201410 10 C -0.488115 11 H 0.217175 12 H 0.217175 13 H 0.201410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557066 2 C 0.147645 6 C 0.147645 10 C 0.147645 Electronic spatial extent (au): = 413.9486 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9655 Tot= 0.9655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8895 YY= -22.8895 ZZ= -30.6375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5827 YY= 2.5827 ZZ= -5.1653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0063 ZZZ= -5.4622 XYY= 0.0000 XXY= -3.0063 XXZ= 0.7812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7812 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1962 YYYY= -194.1962 ZZZZ= -76.3875 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7321 XXZZ= -50.5166 YYZZ= -50.5166 XXYZ= 2.5836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859434676812D+02 E-N=-1.583511286741D+03 KE= 5.151301059260D+02 Symmetry A' KE= 4.360003842529D+02 Symmetry A" KE= 7.912972167308D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000009567 2 6 0.000000000 -0.000043996 0.000065885 3 1 0.000033626 0.000026839 -0.000033912 4 1 -0.000033626 0.000026839 -0.000033912 5 1 0.000000000 -0.000013041 0.000005127 6 6 -0.000038101 0.000021998 0.000065885 7 1 0.000006430 -0.000042540 -0.000033912 8 1 0.000040056 0.000015701 -0.000033912 9 1 -0.000011294 0.000006520 0.000005127 10 6 0.000038101 0.000021998 0.000065885 11 1 -0.000040056 0.000015701 -0.000033912 12 1 -0.000006430 -0.000042540 -0.000033912 13 1 0.000011294 0.000006520 0.000005127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065885 RMS 0.000031015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051190 RMS 0.000019348 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04990 0.07221 Eigenvalues --- 0.07221 0.07221 0.07678 0.07678 0.07678 Eigenvalues --- 0.13398 0.13398 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24412 0.24412 0.24412 0.34639 Eigenvalues --- 0.34639 0.34639 0.34639 0.34639 0.34639 Eigenvalues --- 0.34653 0.34653 0.34653 RFO step: Lambda=-7.74220687D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007720 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.74D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44427 0.00000 0.00000 -0.00001 -0.00001 3.44427 R2 3.44427 0.00000 0.00000 -0.00001 -0.00001 3.44427 R3 3.44427 0.00000 0.00000 -0.00001 -0.00001 3.44427 R4 2.06265 0.00005 0.00000 0.00015 0.00015 2.06279 R5 2.06265 0.00005 0.00000 0.00015 0.00015 2.06279 R6 2.06242 0.00001 0.00000 0.00002 0.00002 2.06244 R7 2.06265 0.00005 0.00000 0.00015 0.00015 2.06279 R8 2.06265 0.00005 0.00000 0.00015 0.00015 2.06279 R9 2.06242 0.00001 0.00000 0.00002 0.00002 2.06244 R10 2.06265 0.00005 0.00000 0.00015 0.00015 2.06279 R11 2.06265 0.00005 0.00000 0.00015 0.00015 2.06279 R12 2.06242 0.00001 0.00000 0.00002 0.00002 2.06244 A1 1.79322 0.00000 0.00000 -0.00003 -0.00003 1.79319 A2 1.79322 0.00000 0.00000 -0.00003 -0.00003 1.79319 A3 1.79322 0.00000 0.00000 -0.00003 -0.00003 1.79319 A4 1.87198 -0.00001 0.00000 -0.00006 -0.00006 1.87192 A5 1.87198 -0.00001 0.00000 -0.00006 -0.00006 1.87192 A6 1.92966 -0.00001 0.00000 -0.00003 -0.00003 1.92963 A7 1.91018 -0.00001 0.00000 -0.00013 -0.00013 1.91004 A8 1.93882 0.00002 0.00000 0.00014 0.00014 1.93896 A9 1.93882 0.00002 0.00000 0.00014 0.00014 1.93896 A10 1.87198 -0.00001 0.00000 -0.00006 -0.00006 1.87192 A11 1.87198 -0.00001 0.00000 -0.00006 -0.00006 1.87192 A12 1.92966 -0.00001 0.00000 -0.00003 -0.00003 1.92963 A13 1.91018 -0.00001 0.00000 -0.00013 -0.00013 1.91004 A14 1.93882 0.00002 0.00000 0.00014 0.00014 1.93896 A15 1.93882 0.00002 0.00000 0.00014 0.00014 1.93896 A16 1.87198 -0.00001 0.00000 -0.00006 -0.00006 1.87192 A17 1.87198 -0.00001 0.00000 -0.00006 -0.00006 1.87192 A18 1.92966 -0.00001 0.00000 -0.00003 -0.00003 1.92963 A19 1.91018 -0.00001 0.00000 -0.00013 -0.00013 1.91004 A20 1.93882 0.00002 0.00000 0.00014 0.00014 1.93896 A21 1.93882 0.00002 0.00000 0.00014 0.00014 1.93896 D1 1.18746 0.00001 0.00000 0.00013 0.00013 1.18760 D2 -3.04521 -0.00001 0.00000 -0.00009 -0.00009 -3.04530 D3 -0.92888 0.00000 0.00000 0.00002 0.00002 -0.92885 D4 3.04521 0.00001 0.00000 0.00009 0.00009 3.04530 D5 -1.18746 -0.00001 0.00000 -0.00013 -0.00013 -1.18760 D6 0.92888 0.00000 0.00000 -0.00002 -0.00002 0.92885 D7 3.04521 0.00001 0.00000 0.00009 0.00009 3.04530 D8 -1.18746 -0.00001 0.00000 -0.00013 -0.00013 -1.18760 D9 0.92888 0.00000 0.00000 -0.00002 -0.00002 0.92885 D10 1.18746 0.00001 0.00000 0.00013 0.00013 1.18760 D11 -3.04521 -0.00001 0.00000 -0.00009 -0.00009 -3.04530 D12 -0.92888 0.00000 0.00000 0.00002 0.00002 -0.92885 D13 1.18746 0.00001 0.00000 0.00013 0.00013 1.18760 D14 -3.04521 -0.00001 0.00000 -0.00009 -0.00009 -3.04530 D15 -0.92888 0.00000 0.00000 0.00002 0.00002 -0.92885 D16 3.04521 0.00001 0.00000 0.00009 0.00009 3.04530 D17 -1.18746 -0.00001 0.00000 -0.00013 -0.00013 -1.18760 D18 0.92888 0.00000 0.00000 -0.00002 -0.00002 0.92885 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.000151 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-3.871018D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521173 2 6 0 0.000000 1.644120 0.265491 3 1 0 0.891089 2.169675 -0.082801 4 1 0 -0.891089 2.169675 -0.082801 5 1 0 0.000000 1.548802 1.352719 6 6 0 1.423850 -0.822060 0.265491 7 1 0 1.433449 -1.856543 -0.082801 8 1 0 2.324538 -0.313132 -0.082801 9 1 0 1.341302 -0.774401 1.352719 10 6 0 -1.423850 -0.822060 0.265491 11 1 0 -2.324538 -0.313132 -0.082801 12 1 0 -1.433449 -1.856543 -0.082801 13 1 0 -1.341302 -0.774401 1.352719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822627 0.000000 3 H 2.386147 1.091584 0.000000 4 H 2.386147 1.091584 1.782178 0.000000 5 H 2.431103 1.091398 1.800066 1.800066 0.000000 6 C 1.822627 2.847699 3.058696 3.798779 2.971599 7 H 2.386147 3.798779 4.062584 4.649076 3.963820 8 H 2.386147 3.058696 2.866899 4.062584 3.306205 9 H 2.431103 2.971599 3.306205 3.963820 2.682604 10 C 1.822627 2.847699 3.798779 3.058696 2.971599 11 H 2.386147 3.058696 4.062584 2.866899 3.306205 12 H 2.386147 3.798779 4.649076 4.062584 3.963820 13 H 2.431103 2.971599 3.963820 3.306205 2.682604 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091584 1.782178 0.000000 9 H 1.091398 1.800066 1.800066 0.000000 10 C 2.847699 3.058696 3.798779 2.971599 0.000000 11 H 3.798779 4.062584 4.649076 3.963820 1.091584 12 H 3.058696 2.866899 4.062584 3.306205 1.091584 13 H 2.971599 3.306205 3.963820 2.682604 1.091398 11 12 13 11 H 0.000000 12 H 1.782178 0.000000 13 H 1.800066 1.800066 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521206 2 6 0 0.000000 1.644120 -0.265458 3 1 0 -0.891089 2.169675 0.082834 4 1 0 0.891089 2.169675 0.082834 5 1 0 0.000000 1.548802 -1.352686 6 6 0 -1.423850 -0.822060 -0.265458 7 1 0 -1.433449 -1.856543 0.082834 8 1 0 -2.324538 -0.313132 0.082834 9 1 0 -1.341302 -0.774401 -1.352686 10 6 0 1.423850 -0.822060 -0.265458 11 1 0 2.324538 -0.313132 0.082834 12 1 0 1.433449 -1.856543 0.082834 13 1 0 1.341302 -0.774401 -1.352686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072947 5.9072947 3.6666085 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9426262334 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683272995 A.U. after 7 cycles NFock= 7 Conv=0.40D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000004029 2 6 0.000000000 0.000000264 0.000013078 3 1 -0.000003264 0.000002845 -0.000003707 4 1 0.000003264 0.000002845 -0.000003707 5 1 0.000000000 -0.000001122 -0.000004322 6 6 0.000000229 -0.000000132 0.000013078 7 1 0.000004096 0.000001404 -0.000003707 8 1 0.000000832 -0.000004249 -0.000003707 9 1 -0.000000972 0.000000561 -0.000004322 10 6 -0.000000229 -0.000000132 0.000013078 11 1 -0.000000832 -0.000004249 -0.000003707 12 1 -0.000004096 0.000001404 -0.000003707 13 1 0.000000972 0.000000561 -0.000004322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013078 RMS 0.000004484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005112 RMS 0.000002498 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.17D-08 DEPred=-3.87D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.94D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.05025 0.06586 Eigenvalues --- 0.07221 0.07221 0.07221 0.07679 0.07679 Eigenvalues --- 0.13397 0.13397 0.15669 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16291 0.24412 0.24412 0.24419 0.34163 Eigenvalues --- 0.34639 0.34639 0.34639 0.34639 0.34639 Eigenvalues --- 0.34653 0.34653 0.37607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.36387524D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08464 -0.08464 Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.99D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44427 0.00000 0.00000 0.00002 0.00002 3.44429 R2 3.44427 0.00000 0.00000 0.00002 0.00002 3.44429 R3 3.44427 0.00000 0.00000 0.00002 0.00002 3.44429 R4 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06280 R5 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06280 R6 2.06244 0.00000 0.00000 -0.00001 -0.00001 2.06243 R7 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06280 R8 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06280 R9 2.06244 0.00000 0.00000 -0.00001 -0.00001 2.06243 R10 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06280 R11 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06280 R12 2.06244 0.00000 0.00000 -0.00001 -0.00001 2.06243 A1 1.79319 0.00000 0.00000 0.00001 0.00001 1.79321 A2 1.79319 0.00000 0.00000 0.00001 0.00001 1.79321 A3 1.79319 0.00000 0.00000 0.00001 0.00001 1.79321 A4 1.87192 0.00000 -0.00001 0.00000 0.00000 1.87192 A5 1.87192 0.00000 -0.00001 0.00000 0.00000 1.87192 A6 1.92963 0.00000 0.00000 0.00001 0.00000 1.92963 A7 1.91004 -0.00001 -0.00001 -0.00005 -0.00007 1.90998 A8 1.93896 0.00000 0.00001 0.00002 0.00003 1.93899 A9 1.93896 0.00000 0.00001 0.00002 0.00003 1.93899 A10 1.87192 0.00000 -0.00001 0.00000 0.00000 1.87192 A11 1.87192 0.00000 -0.00001 0.00000 0.00000 1.87192 A12 1.92963 0.00000 0.00000 0.00001 0.00000 1.92963 A13 1.91004 -0.00001 -0.00001 -0.00005 -0.00007 1.90998 A14 1.93896 0.00000 0.00001 0.00002 0.00003 1.93899 A15 1.93896 0.00000 0.00001 0.00002 0.00003 1.93899 A16 1.87192 0.00000 -0.00001 0.00000 0.00000 1.87192 A17 1.87192 0.00000 -0.00001 0.00000 0.00000 1.87192 A18 1.92963 0.00000 0.00000 0.00001 0.00000 1.92963 A19 1.91004 -0.00001 -0.00001 -0.00005 -0.00007 1.90998 A20 1.93896 0.00000 0.00001 0.00002 0.00003 1.93899 A21 1.93896 0.00000 0.00001 0.00002 0.00003 1.93899 D1 1.18760 0.00000 0.00001 0.00002 0.00003 1.18763 D2 -3.04530 0.00000 -0.00001 -0.00004 -0.00005 -3.04535 D3 -0.92885 0.00000 0.00000 -0.00001 -0.00001 -0.92886 D4 3.04530 0.00000 0.00001 0.00004 0.00005 3.04535 D5 -1.18760 0.00000 -0.00001 -0.00002 -0.00003 -1.18763 D6 0.92885 0.00000 0.00000 0.00001 0.00001 0.92886 D7 3.04530 0.00000 0.00001 0.00004 0.00005 3.04535 D8 -1.18760 0.00000 -0.00001 -0.00002 -0.00003 -1.18763 D9 0.92885 0.00000 0.00000 0.00001 0.00001 0.92886 D10 1.18760 0.00000 0.00001 0.00002 0.00003 1.18763 D11 -3.04530 0.00000 -0.00001 -0.00004 -0.00005 -3.04535 D12 -0.92885 0.00000 0.00000 -0.00001 -0.00001 -0.92886 D13 1.18760 0.00000 0.00001 0.00002 0.00003 1.18763 D14 -3.04530 0.00000 -0.00001 -0.00004 -0.00005 -3.04535 D15 -0.92885 0.00000 0.00000 -0.00001 -0.00001 -0.92886 D16 3.04530 0.00000 0.00001 0.00004 0.00005 3.04535 D17 -1.18760 0.00000 -0.00001 -0.00002 -0.00003 -1.18763 D18 0.92885 0.00000 0.00000 0.00001 0.00001 0.92886 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000066 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-1.549358D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521145 2 6 0 0.000000 1.644138 0.265509 3 1 0 0.891070 2.169705 -0.082820 4 1 0 -0.891070 2.169705 -0.082820 5 1 0 0.000000 1.548835 1.352731 6 6 0 1.423865 -0.822069 0.265509 7 1 0 1.433484 -1.856542 -0.082820 8 1 0 2.324554 -0.313163 -0.082820 9 1 0 1.341330 -0.774417 1.352731 10 6 0 -1.423865 -0.822069 0.265509 11 1 0 -2.324554 -0.313163 -0.082820 12 1 0 -1.433484 -1.856542 -0.082820 13 1 0 -1.341330 -0.774417 1.352731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822639 0.000000 3 H 2.386159 1.091586 0.000000 4 H 2.386159 1.091586 1.782140 0.000000 5 H 2.431111 1.091391 1.800082 1.800082 0.000000 6 C 1.822639 2.847730 3.058744 3.798811 2.971637 7 H 2.386159 3.798811 4.062619 4.649109 3.963871 8 H 2.386159 3.058744 2.866969 4.062619 3.306267 9 H 2.431111 2.971637 3.306267 3.963871 2.682661 10 C 1.822639 2.847730 3.798811 3.058744 2.971637 11 H 2.386159 3.058744 4.062619 2.866969 3.306267 12 H 2.386159 3.798811 4.649109 4.062619 3.963871 13 H 2.431111 2.971637 3.963871 3.306267 2.682661 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091586 1.782140 0.000000 9 H 1.091391 1.800082 1.800082 0.000000 10 C 2.847730 3.058744 3.798811 2.971637 0.000000 11 H 3.798811 4.062619 4.649109 3.963871 1.091586 12 H 3.058744 2.866969 4.062619 3.306267 1.091586 13 H 2.971637 3.306267 3.963871 2.682661 1.091391 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800082 1.800082 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521194 2 6 0 0.000000 1.644138 -0.265460 3 1 0 -0.891070 2.169705 0.082870 4 1 0 0.891070 2.169705 0.082870 5 1 0 0.000000 1.548835 -1.352682 6 6 0 -1.423865 -0.822069 -0.265460 7 1 0 -1.433484 -1.856542 0.082870 8 1 0 -2.324554 -0.313163 0.082870 9 1 0 -1.341330 -0.774417 -1.352682 10 6 0 1.423865 -0.822069 -0.265460 11 1 0 2.324554 -0.313163 0.082870 12 1 0 1.433484 -1.856542 0.082870 13 1 0 1.341330 -0.774417 -1.352682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072156 5.9072156 3.6665287 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9414766784 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683272996 A.U. after 6 cycles NFock= 6 Conv=0.52D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000002343 2 6 0.000000000 0.000001283 0.000002178 3 1 -0.000001161 -0.000000802 -0.000000265 4 1 0.000001161 -0.000000802 -0.000000265 5 1 0.000000000 0.000000023 -0.000000867 6 6 0.000001111 -0.000000641 0.000002178 7 1 -0.000000114 0.000001407 -0.000000265 8 1 -0.000001275 -0.000000604 -0.000000265 9 1 0.000000020 -0.000000012 -0.000000867 10 6 -0.000001111 -0.000000641 0.000002178 11 1 0.000001275 -0.000000604 -0.000000265 12 1 0.000000114 0.000001407 -0.000000265 13 1 -0.000000020 -0.000000012 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001249 RMS 0.000000607 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.65D-09 DEPred=-1.55D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.01D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.05059 0.05745 Eigenvalues --- 0.07221 0.07221 0.07221 0.07679 0.07679 Eigenvalues --- 0.13398 0.13398 0.15750 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16996 0.24412 0.24412 0.24734 0.34201 Eigenvalues --- 0.34639 0.34639 0.34639 0.34639 0.34639 Eigenvalues --- 0.34653 0.34653 0.38052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.29939799D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.07453 -0.07697 0.00243 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.06D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44429 0.00000 0.00000 0.00000 0.00000 3.44429 R2 3.44429 0.00000 0.00000 0.00000 0.00000 3.44429 R3 3.44429 0.00000 0.00000 0.00000 0.00000 3.44429 R4 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 A1 1.79321 0.00000 0.00000 -0.00001 0.00000 1.79320 A2 1.79321 0.00000 0.00000 -0.00001 0.00000 1.79320 A3 1.79321 0.00000 0.00000 -0.00001 0.00000 1.79320 A4 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A5 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A6 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A7 1.90998 0.00000 0.00000 0.00000 -0.00001 1.90997 A8 1.93899 0.00000 0.00000 0.00000 0.00001 1.93899 A9 1.93899 0.00000 0.00000 0.00000 0.00001 1.93899 A10 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A11 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 1.90998 0.00000 0.00000 0.00000 -0.00001 1.90997 A14 1.93899 0.00000 0.00000 0.00000 0.00001 1.93899 A15 1.93899 0.00000 0.00000 0.00000 0.00001 1.93899 A16 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A17 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A18 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A19 1.90998 0.00000 0.00000 0.00000 -0.00001 1.90997 A20 1.93899 0.00000 0.00000 0.00000 0.00001 1.93899 A21 1.93899 0.00000 0.00000 0.00000 0.00001 1.93899 D1 1.18763 0.00000 0.00000 0.00001 0.00001 1.18764 D2 -3.04535 0.00000 0.00000 0.00000 0.00000 -3.04535 D3 -0.92886 0.00000 0.00000 0.00000 0.00000 -0.92886 D4 3.04535 0.00000 0.00000 0.00000 0.00000 3.04535 D5 -1.18763 0.00000 0.00000 -0.00001 -0.00001 -1.18764 D6 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D7 3.04535 0.00000 0.00000 0.00000 0.00000 3.04535 D8 -1.18763 0.00000 0.00000 -0.00001 -0.00001 -1.18764 D9 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D10 1.18763 0.00000 0.00000 0.00001 0.00001 1.18764 D11 -3.04535 0.00000 0.00000 0.00000 0.00000 -3.04535 D12 -0.92886 0.00000 0.00000 0.00000 0.00000 -0.92886 D13 1.18763 0.00000 0.00000 0.00001 0.00001 1.18764 D14 -3.04535 0.00000 0.00000 0.00000 0.00000 -3.04535 D15 -0.92886 0.00000 0.00000 0.00000 0.00000 -0.92886 D16 3.04535 0.00000 0.00000 0.00000 0.00000 3.04535 D17 -1.18763 0.00000 0.00000 -0.00001 -0.00001 -1.18764 D18 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-5.987082D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8226 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7431 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7431 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.253 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.253 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5597 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4337 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0958 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0958 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.253 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.253 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5597 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4337 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0958 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0958 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.253 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.253 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5597 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4337 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0958 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.046 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.4857 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.2198 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.4857 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -68.046 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.2198 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4857 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.046 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.2198 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.046 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.4857 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2198 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.046 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.4857 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.2198 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.4857 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -68.046 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.2198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521145 2 6 0 0.000000 1.644138 0.265509 3 1 0 0.891070 2.169705 -0.082820 4 1 0 -0.891070 2.169705 -0.082820 5 1 0 0.000000 1.548835 1.352731 6 6 0 1.423865 -0.822069 0.265509 7 1 0 1.433484 -1.856542 -0.082820 8 1 0 2.324554 -0.313163 -0.082820 9 1 0 1.341330 -0.774417 1.352731 10 6 0 -1.423865 -0.822069 0.265509 11 1 0 -2.324554 -0.313163 -0.082820 12 1 0 -1.433484 -1.856542 -0.082820 13 1 0 -1.341330 -0.774417 1.352731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822639 0.000000 3 H 2.386159 1.091586 0.000000 4 H 2.386159 1.091586 1.782140 0.000000 5 H 2.431111 1.091391 1.800082 1.800082 0.000000 6 C 1.822639 2.847730 3.058744 3.798811 2.971637 7 H 2.386159 3.798811 4.062619 4.649109 3.963871 8 H 2.386159 3.058744 2.866969 4.062619 3.306267 9 H 2.431111 2.971637 3.306267 3.963871 2.682661 10 C 1.822639 2.847730 3.798811 3.058744 2.971637 11 H 2.386159 3.058744 4.062619 2.866969 3.306267 12 H 2.386159 3.798811 4.649109 4.062619 3.963871 13 H 2.431111 2.971637 3.963871 3.306267 2.682661 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091586 1.782140 0.000000 9 H 1.091391 1.800082 1.800082 0.000000 10 C 2.847730 3.058744 3.798811 2.971637 0.000000 11 H 3.798811 4.062619 4.649109 3.963871 1.091586 12 H 3.058744 2.866969 4.062619 3.306267 1.091586 13 H 2.971637 3.306267 3.963871 2.682661 1.091391 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800082 1.800082 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521194 2 6 0 0.000000 1.644138 -0.265460 3 1 0 -0.891070 2.169705 0.082870 4 1 0 0.891070 2.169705 0.082870 5 1 0 0.000000 1.548835 -1.352682 6 6 0 -1.423865 -0.822069 -0.265460 7 1 0 -1.433484 -1.856542 0.082870 8 1 0 -2.324554 -0.313163 0.082870 9 1 0 -1.341330 -0.774417 -1.352682 10 6 0 1.423865 -0.822069 -0.265460 11 1 0 2.324554 -0.313163 0.082870 12 1 0 1.433484 -1.856542 0.082870 13 1 0 1.341330 -0.774417 -1.352682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072156 5.9072156 3.6665287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58600 0.59307 0.59307 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66935 0.71072 0.71072 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09274 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14999 2.14999 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16388 2.38463 2.42226 2.42226 2.59525 Alpha virt. eigenvalues -- 2.59525 2.62132 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971332 0.250602 -0.030588 -0.030588 -0.032215 0.250602 2 C 0.250602 5.162919 0.381889 0.381889 0.376170 -0.030111 3 H -0.030588 0.381889 0.462081 -0.014793 -0.018449 -0.000573 4 H -0.030588 0.381889 -0.014793 0.462081 -0.018449 0.002099 5 H -0.032215 0.376170 -0.018449 -0.018449 0.492237 -0.004101 6 C 0.250602 -0.030111 -0.000573 0.002099 -0.004101 5.162919 7 H -0.030588 0.002099 0.000001 -0.000052 0.000005 0.381889 8 H -0.030588 -0.000573 0.001494 0.000001 -0.000283 0.381889 9 H -0.032215 -0.004101 -0.000283 0.000005 0.004024 0.376170 10 C 0.250602 -0.030111 0.002099 -0.000573 -0.004101 -0.030111 11 H -0.030588 -0.000573 0.000001 0.001494 -0.000283 0.002099 12 H -0.030588 0.002099 -0.000052 0.000001 0.000005 -0.000573 13 H -0.032215 -0.004101 0.000005 -0.000283 0.004024 -0.004101 7 8 9 10 11 12 1 S -0.030588 -0.030588 -0.032215 0.250602 -0.030588 -0.030588 2 C 0.002099 -0.000573 -0.004101 -0.030111 -0.000573 0.002099 3 H 0.000001 0.001494 -0.000283 0.002099 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000573 0.001494 0.000001 5 H 0.000005 -0.000283 0.004024 -0.004101 -0.000283 0.000005 6 C 0.381889 0.381889 0.376170 -0.030111 0.002099 -0.000573 7 H 0.462081 -0.014793 -0.018449 -0.000573 0.000001 0.001494 8 H -0.014793 0.462081 -0.018449 0.002099 -0.000052 0.000001 9 H -0.018449 -0.018449 0.492237 -0.004101 0.000005 -0.000283 10 C -0.000573 0.002099 -0.004101 5.162919 0.381889 0.381889 11 H 0.000001 -0.000052 0.000005 0.381889 0.462081 -0.014793 12 H 0.001494 0.000001 -0.000283 0.381889 -0.014793 0.462081 13 H -0.000283 0.000005 0.004024 0.376170 -0.018449 -0.018449 13 1 S -0.032215 2 C -0.004101 3 H 0.000005 4 H -0.000283 5 H 0.004024 6 C -0.004101 7 H -0.000283 8 H 0.000005 9 H 0.004024 10 C 0.376170 11 H -0.018449 12 H -0.018449 13 H 0.492237 Mulliken charges: 1 1 S 0.557036 2 C -0.488098 3 H 0.217169 4 H 0.217169 5 H 0.201415 6 C -0.488098 7 H 0.217169 8 H 0.217169 9 H 0.201415 10 C -0.488098 11 H 0.217169 12 H 0.217169 13 H 0.201415 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557036 2 C 0.147655 6 C 0.147655 10 C 0.147655 Electronic spatial extent (au): = 413.9529 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8901 YY= -22.8901 ZZ= -30.6369 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5823 YY= 2.5823 ZZ= -5.1645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0074 ZZZ= -5.4632 XYY= 0.0000 XXY= -3.0074 XXZ= 0.7845 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2035 YYYY= -194.2035 ZZZZ= -76.3879 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5822 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7345 XXZZ= -50.5174 YYZZ= -50.5174 XXYZ= 2.5822 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859414766784D+02 E-N=-1.583507051780D+03 KE= 5.151294710509D+02 Symmetry A' KE= 4.360000584790D+02 Symmetry A" KE= 7.912941257188D+01 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\17- Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9\\S(CH3)3 Optimisationc3v\\1,1\S,0.,0.0000000 012,-0.5211446047\C,0.,1.6441376654,0.2655090333\H,0.891070076,2.16970 47828,-0.0828204913\H,-0.891070076,2.1697047828,-0.0828204913\H,0.,1.5 488348476,1.352731101\C,1.4238649846,-0.822068831,0.2655090333\H,1.433 4844216,-1.856541712,-0.0828204913\H,2.3245544976,-0.3131630672,-0.082 8204913\H,1.3413303233,-0.774417422,1.352731101\C,-1.4238649846,-0.822 068831,0.2655090333\H,-2.3245544976,-0.3131630672,-0.0828204913\H,-1.4 334844216,-1.856541712,-0.0828204913\H,-1.3413303233,-0.774417422,1.35 2731101\\Version=ES64L-G09RevD.01\State=1-A1\HF=-517.683273\RMSD=5.213 e-10\RMSF=1.004e-06\Dipole=0.,0.,0.3796978\Quadrupole=1.9198516,1.9198 516,-3.8397031,0.,0.,0.\PG=C03V [C3(S1),3SGV(C1H1),X(H6)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 1 minutes 5.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 13:12:47 2014.