Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103898/Gau-11256.inp" -scrdir="/home/scan-user-1/run/103898/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11257. 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 16-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8480850.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; ----------- SME3_opt_ya ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. -0.39744 C 0. -1.6782 0.19589 H -0.87365 -2.1826 -0.16077 H 0.87365 -2.1826 -0.16077 H 0. -1.6782 1.26589 C -1.45336 0.8391 0.19589 H -1.45336 1.84791 -0.16077 H -2.32702 0.33469 -0.16077 H -1.45336 0.8391 1.26589 C 1.45336 0.8391 0.19589 H 2.32702 0.33469 -0.16077 H 1.45336 1.84791 -0.16077 H 1.45336 0.8391 1.26589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4716 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4711 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4711 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4716 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4711 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4711 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4716 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4711 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4711 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9998 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9998 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -59.9998 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 60.0 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.9998 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -59.9998 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 59.9998 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -179.9998 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 59.9998 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -179.9998 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 179.9998 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -59.9998 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.397442 2 6 0 0.000000 -1.678200 0.195891 3 1 0 -0.873654 -2.182601 -0.160773 4 1 0 0.873654 -2.182601 -0.160773 5 1 0 0.000000 -1.678200 1.265891 6 6 0 -1.453364 0.839100 0.195891 7 1 0 -1.453361 1.847907 -0.160773 8 1 0 -2.327015 0.334694 -0.160773 9 1 0 -1.453364 0.839100 1.265891 10 6 0 1.453364 0.839100 0.195891 11 1 0 2.327015 0.334694 -0.160773 12 1 0 1.453361 1.847907 -0.160773 13 1 0 1.453364 0.839100 1.265891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070001 0.000000 4 H 2.362844 1.070001 1.747308 0.000000 5 H 2.362844 1.070000 1.747302 1.747302 0.000000 6 C 1.780000 2.906727 3.097410 3.830522 3.097413 7 H 2.362844 3.830522 4.071984 4.654030 4.071985 8 H 2.362844 3.097410 2.906722 4.071984 3.391477 9 H 2.362844 3.097413 3.391477 4.071985 2.906728 10 C 1.780000 2.906727 3.830522 3.097410 3.097413 11 H 2.362844 3.097410 4.071984 2.906722 3.391477 12 H 2.362844 3.830522 4.654030 4.071984 4.071985 13 H 2.362844 3.097413 4.071985 3.391477 2.906728 6 7 8 9 10 6 C 0.000000 7 H 1.070001 0.000000 8 H 1.070001 1.747308 0.000000 9 H 1.070000 1.747302 1.747302 0.000000 10 C 2.906727 3.097410 3.830522 3.097413 0.000000 11 H 3.830522 4.071984 4.654030 4.071985 1.070001 12 H 3.097410 2.906722 4.071984 3.391477 1.070001 13 H 3.097413 3.391477 4.071985 2.906728 1.070000 11 12 13 11 H 0.000000 12 H 1.747308 0.000000 13 H 1.747302 1.747302 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 0.397442 2 6 0 0.000000 1.678200 -0.195891 3 1 0 -0.873654 2.182601 0.160774 4 1 0 0.873654 2.182601 0.160774 5 1 0 0.000000 1.678200 -1.265891 6 6 0 -1.453364 -0.839100 -0.195891 7 1 0 -1.453361 -1.847907 0.160774 8 1 0 -2.327015 -0.334694 0.160774 9 1 0 -1.453364 -0.839100 -1.265891 10 6 0 1.453364 -0.839100 -0.195891 11 1 0 2.327015 -0.334694 0.160774 12 1 0 1.453361 -1.847907 0.160774 13 1 0 1.453364 -0.839100 -1.265891 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893325 6.0893325 3.5260912 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 188.1663295763 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.98D-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 (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (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) = -517.671463956 A.U. after 13 cycles NFock= 13 Conv=0.57D-09 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (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) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16075 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18414 -6.18414 -6.17655 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67244 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62486 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15017 -0.15017 -0.14215 -0.10110 -0.05647 Alpha virt. eigenvalues -- -0.05647 -0.04368 -0.02201 -0.02201 -0.00351 Alpha virt. eigenvalues -- -0.00351 0.01681 0.16892 0.17857 0.17857 Alpha virt. eigenvalues -- 0.22424 0.23152 0.23152 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48402 0.48402 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60125 0.60125 0.66350 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70935 0.70935 0.72731 Alpha virt. eigenvalues -- 0.72731 0.74413 0.82731 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08236 1.20148 1.24192 1.24192 Alpha virt. eigenvalues -- 1.33571 1.33571 1.43266 1.77280 1.83658 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86616 1.86868 Alpha virt. eigenvalues -- 1.90949 1.90949 1.94004 1.94025 1.94025 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18278 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63460 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67895 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24711 3.26170 3.26170 3.26331 3.71347 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959831 0.261882 -0.028457 -0.028457 -0.038585 0.261882 2 C 0.261882 5.142913 0.386607 0.386607 0.376295 -0.028369 3 H -0.028457 0.386607 0.450687 -0.013465 -0.020657 -0.000477 4 H -0.028457 0.386607 -0.013465 0.450687 -0.020657 0.001972 5 H -0.038585 0.376295 -0.020657 -0.020657 0.504022 -0.003578 6 C 0.261882 -0.028369 -0.000477 0.001972 -0.003578 5.142913 7 H -0.028457 0.001972 0.000019 -0.000041 -0.000046 0.386607 8 H -0.028457 -0.000477 0.001398 0.000019 -0.000382 0.386607 9 H -0.038585 -0.003578 -0.000382 -0.000046 0.003426 0.376295 10 C 0.261882 -0.028369 0.001972 -0.000477 -0.003578 -0.028369 11 H -0.028457 -0.000477 0.000019 0.001398 -0.000382 0.001972 12 H -0.028457 0.001972 -0.000041 0.000019 -0.000046 -0.000477 13 H -0.038585 -0.003578 -0.000046 -0.000382 0.003426 -0.003578 7 8 9 10 11 12 1 S -0.028457 -0.028457 -0.038585 0.261882 -0.028457 -0.028457 2 C 0.001972 -0.000477 -0.003578 -0.028369 -0.000477 0.001972 3 H 0.000019 0.001398 -0.000382 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000477 0.001398 0.000019 5 H -0.000046 -0.000382 0.003426 -0.003578 -0.000382 -0.000046 6 C 0.386607 0.386607 0.376295 -0.028369 0.001972 -0.000477 7 H 0.450687 -0.013465 -0.020657 -0.000477 0.000019 0.001398 8 H -0.013465 0.450687 -0.020657 0.001972 -0.000041 0.000019 9 H -0.020657 -0.020657 0.504022 -0.003578 -0.000046 -0.000382 10 C -0.000477 0.001972 -0.003578 5.142913 0.386607 0.386607 11 H 0.000019 -0.000041 -0.000046 0.386607 0.450687 -0.013465 12 H 0.001398 0.000019 -0.000382 0.386607 -0.013465 0.450687 13 H -0.000382 -0.000046 0.003426 0.376295 -0.020657 -0.020657 13 1 S -0.038585 2 C -0.003578 3 H -0.000046 4 H -0.000382 5 H 0.003426 6 C -0.003578 7 H -0.000382 8 H -0.000046 9 H 0.003426 10 C 0.376295 11 H -0.020657 12 H -0.020657 13 H 0.504022 Mulliken charges: 1 1 S 0.541024 2 C -0.493398 3 H 0.222823 4 H 0.222823 5 H 0.200744 6 C -0.493398 7 H 0.222823 8 H 0.222823 9 H 0.200744 10 C -0.493398 11 H 0.222823 12 H 0.222823 13 H 0.200744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541024 2 C 0.152992 6 C 0.152992 10 C 0.152992 Electronic spatial extent (au): = 414.6678 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0387 Tot= 1.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8651 YY= -21.8651 ZZ= -31.3564 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1638 YY= 3.1638 ZZ= -6.3275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0308 ZZZ= -5.5094 XYY= 0.0000 XXY= -4.0308 XXZ= 0.9963 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9963 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.6705 YYYY= -194.6705 ZZZZ= -65.6325 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.3573 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.8902 XXZZ= -49.0152 YYZZ= -49.0152 XXYZ= 2.3573 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.881663295763D+02 E-N=-1.588157606476D+03 KE= 5.154979442993D+02 Symmetry A' KE= 4.362526048674D+02 Symmetry A" KE= 7.924533943190D+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 -0.057559272 2 6 0.000000000 0.005294861 0.019307449 3 1 -0.013144237 -0.003783758 -0.008548050 4 1 0.013144237 -0.003783758 -0.008548050 5 1 0.000000000 -0.003484375 0.016975074 6 6 0.004585484 -0.002647430 0.019307449 7 1 0.003295288 0.013275123 -0.008548050 8 1 -0.009848949 -0.009491364 -0.008548050 9 1 -0.003017558 0.001742188 0.016975074 10 6 -0.004585484 -0.002647430 0.019307449 11 1 0.009848949 -0.009491364 -0.008548050 12 1 -0.003295288 0.013275123 -0.008548050 13 1 0.003017558 0.001742188 0.016975074 ------------------------------------------------------------------- Cartesian Forces: Max 0.057559272 RMS 0.013375574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016975075 RMS 0.008530146 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.91343058D-02 EMin= 6.34866106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04506553 RMS(Int)= 0.00473431 Iteration 2 RMS(Cart)= 0.00762418 RMS(Int)= 0.00260610 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00260604 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260604 ClnCor: largest displacement from symmetrization is 8.08D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R2 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R3 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R4 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R5 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R6 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R7 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R8 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R9 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R10 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R11 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R12 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 A1 1.91063 -0.00362 0.00000 -0.07252 -0.08198 1.82865 A2 1.91063 -0.00362 0.00000 -0.07252 -0.08198 1.82865 A3 1.91063 -0.00362 0.00000 -0.07252 -0.08198 1.82865 A4 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A5 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A6 1.91063 0.00832 0.00000 0.05403 0.05440 1.96503 A7 1.91064 0.00338 0.00000 0.00366 0.00175 1.91239 A8 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 A9 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 A10 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A11 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A12 1.91063 0.00832 0.00000 0.05403 0.05440 1.96503 A13 1.91064 0.00338 0.00000 0.00366 0.00175 1.91239 A14 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 A15 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 A16 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A17 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A18 1.91063 0.00832 0.00000 0.05403 0.05440 1.96503 A19 1.91064 0.00338 0.00000 0.00366 0.00175 1.91239 A20 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 A21 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 D1 1.04719 0.00672 0.00000 0.11324 0.11057 1.15776 D2 -3.14159 0.00214 0.00000 0.06440 0.06367 -3.07792 D3 -1.04720 0.00443 0.00000 0.08882 0.08712 -0.96008 D4 3.14159 -0.00214 0.00000 -0.06440 -0.06367 3.07792 D5 -1.04719 -0.00672 0.00000 -0.11324 -0.11057 -1.15776 D6 1.04720 -0.00443 0.00000 -0.08882 -0.08712 0.96008 D7 3.14159 -0.00214 0.00000 -0.06440 -0.06367 3.07792 D8 -1.04719 -0.00672 0.00000 -0.11324 -0.11057 -1.15776 D9 1.04720 -0.00443 0.00000 -0.08882 -0.08712 0.96008 D10 1.04719 0.00672 0.00000 0.11324 0.11057 1.15776 D11 -3.14159 0.00214 0.00000 0.06440 0.06367 -3.07792 D12 -1.04720 0.00443 0.00000 0.08882 0.08712 -0.96008 D13 1.04719 0.00672 0.00000 0.11324 0.11057 1.15776 D14 -3.14159 0.00214 0.00000 0.06440 0.06367 -3.07792 D15 -1.04720 0.00443 0.00000 0.08882 0.08712 -0.96008 D16 3.14159 -0.00214 0.00000 -0.06440 -0.06367 3.07792 D17 -1.04719 -0.00672 0.00000 -0.11324 -0.11057 -1.15776 D18 1.04720 -0.00443 0.00000 -0.08882 -0.08712 0.96008 Item Value Threshold Converged? Maximum Force 0.016975 0.000015 NO RMS Force 0.008530 0.000010 NO Maximum Displacement 0.234713 0.000060 NO RMS Displacement 0.050498 0.000040 NO Predicted change in Energy=-1.093031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521646 2 6 0 0.000000 -1.647449 0.206244 3 1 0 -0.891166 -2.157521 -0.161769 4 1 0 0.891166 -2.157521 -0.161769 5 1 0 0.000000 -1.623619 1.298933 6 6 0 -1.426732 0.823724 0.206244 7 1 0 -1.422885 1.850533 -0.161769 8 1 0 -2.314051 0.306988 -0.161769 9 1 0 -1.406095 0.811809 1.298933 10 6 0 1.426732 0.823724 0.206244 11 1 0 2.314051 0.306988 -0.161769 12 1 0 1.422885 1.850533 -0.161769 13 1 0 1.406095 0.811809 1.298933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801086 0.000000 3 H 2.361903 1.090773 0.000000 4 H 2.361903 1.090773 1.782333 0.000000 5 H 2.439395 1.092948 1.792451 1.792451 0.000000 6 C 1.801086 2.853465 3.051244 3.794195 3.036284 7 H 2.361903 3.794195 4.043170 4.628102 4.028397 8 H 2.361903 3.051244 2.845769 4.043170 3.348989 9 H 2.439395 3.036284 3.348989 4.028397 2.812190 10 C 1.801086 2.853465 3.794195 3.051244 3.036284 11 H 2.361903 3.051244 4.043170 2.845769 3.348989 12 H 2.361903 3.794195 4.628102 4.043170 4.028397 13 H 2.439395 3.036284 4.028397 3.348989 2.812190 6 7 8 9 10 6 C 0.000000 7 H 1.090773 0.000000 8 H 1.090773 1.782333 0.000000 9 H 1.092948 1.792451 1.792451 0.000000 10 C 2.853465 3.051244 3.794195 3.036284 0.000000 11 H 3.794195 4.043170 4.628102 4.028397 1.090773 12 H 3.051244 2.845769 4.043170 3.348989 1.090773 13 H 3.036284 3.348989 4.028397 2.812190 1.092948 11 12 13 11 H 0.000000 12 H 1.782333 0.000000 13 H 1.792451 1.792451 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 0.481931 2 6 0 0.000000 1.647449 -0.245960 3 1 0 -0.891166 2.157521 0.122054 4 1 0 0.891166 2.157521 0.122054 5 1 0 0.000000 1.623619 -1.338648 6 6 0 -1.426732 -0.823724 -0.245960 7 1 0 -1.422885 -1.850533 0.122054 8 1 0 -2.314051 -0.306988 0.122054 9 1 0 -1.406095 -0.811809 -1.338648 10 6 0 1.426732 -0.823724 -0.245960 11 1 0 2.314051 -0.306988 0.122054 12 1 0 1.422885 -1.850533 0.122054 13 1 0 1.406095 -0.811809 -1.338648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9957941 5.9957941 3.6455842 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9348980946 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.80D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "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) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-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) = -517.682326079 A.U. after 12 cycles NFock= 12 Conv=0.27D-09 -V/T= 2.0048 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 -0.010172024 2 6 0.000000000 -0.005222397 0.005640567 3 1 -0.000129130 -0.000937318 -0.000814592 4 1 0.000129130 -0.000937318 -0.000814592 5 1 0.000000000 0.002082294 -0.000620707 6 6 -0.004522728 0.002611198 0.005640567 7 1 -0.000747176 0.000580488 -0.000814592 8 1 -0.000876306 0.000356829 -0.000814592 9 1 0.001803320 -0.001041147 -0.000620707 10 6 0.004522728 0.002611198 0.005640567 11 1 0.000876306 0.000356829 -0.000814592 12 1 0.000747176 0.000580488 -0.000814592 13 1 -0.001803320 -0.001041147 -0.000620707 ------------------------------------------------------------------- Cartesian Forces: Max 0.010172024 RMS 0.002793100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957274 RMS 0.001873578 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.09D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3583D+00 Trust test= 9.94D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04172 0.07224 Eigenvalues --- 0.07224 0.07224 0.07906 0.07906 0.07972 Eigenvalues --- 0.14276 0.14276 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17985 0.25673 0.27758 0.27758 0.37019 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38501 RFO step: Lambda=-1.08210517D-03 EMin= 6.34866106D-03 Quartic linear search produced a step of 0.10759. Iteration 1 RMS(Cart)= 0.02892479 RMS(Int)= 0.00087507 Iteration 2 RMS(Cart)= 0.00110962 RMS(Int)= 0.00055094 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00055094 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40356 0.00596 0.00429 0.02104 0.02533 3.42889 R2 3.40356 0.00596 0.00429 0.02104 0.02533 3.42889 R3 3.40356 0.00596 0.00429 0.02104 0.02533 3.42889 R4 2.06126 0.00082 0.00422 0.00007 0.00429 2.06555 R5 2.06126 0.00082 0.00422 0.00007 0.00429 2.06555 R6 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 R7 2.06126 0.00082 0.00422 0.00007 0.00429 2.06555 R8 2.06126 0.00082 0.00422 0.00007 0.00429 2.06555 R9 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 R10 2.06126 0.00082 0.00422 0.00007 0.00429 2.06555 R11 2.06126 0.00082 0.00422 0.00007 0.00429 2.06555 R12 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 A1 1.82865 -0.00109 -0.00882 -0.01770 -0.02855 1.80010 A2 1.82865 -0.00109 -0.00882 -0.01770 -0.02855 1.80010 A3 1.82865 -0.00109 -0.00882 -0.01770 -0.02855 1.80010 A4 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87063 A5 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87063 A6 1.96503 -0.00321 0.00585 -0.02558 -0.01968 1.94535 A7 1.91239 -0.00085 0.00019 -0.00597 -0.00599 1.90641 A8 1.92570 0.00114 0.00162 0.00687 0.00854 1.93424 A9 1.92570 0.00114 0.00162 0.00687 0.00854 1.93424 A10 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87063 A11 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87063 A12 1.96503 -0.00321 0.00585 -0.02558 -0.01968 1.94535 A13 1.91239 -0.00085 0.00019 -0.00597 -0.00599 1.90641 A14 1.92570 0.00114 0.00162 0.00687 0.00854 1.93424 A15 1.92570 0.00114 0.00162 0.00687 0.00854 1.93424 A16 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87063 A17 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87063 A18 1.96503 -0.00321 0.00585 -0.02558 -0.01968 1.94535 A19 1.91239 -0.00085 0.00019 -0.00597 -0.00599 1.90641 A20 1.92570 0.00114 0.00162 0.00687 0.00854 1.93424 A21 1.92570 0.00114 0.00162 0.00687 0.00854 1.93424 D1 1.15776 0.00107 0.01190 0.01538 0.02677 1.18453 D2 -3.07792 0.00096 0.00685 0.01744 0.02400 -3.05391 D3 -0.96008 0.00101 0.00937 0.01641 0.02539 -0.93469 D4 3.07792 -0.00096 -0.00685 -0.01744 -0.02400 3.05391 D5 -1.15776 -0.00107 -0.01190 -0.01538 -0.02677 -1.18453 D6 0.96008 -0.00101 -0.00937 -0.01641 -0.02539 0.93469 D7 3.07792 -0.00096 -0.00685 -0.01744 -0.02400 3.05391 D8 -1.15776 -0.00107 -0.01190 -0.01538 -0.02677 -1.18453 D9 0.96008 -0.00101 -0.00937 -0.01641 -0.02539 0.93469 D10 1.15776 0.00107 0.01190 0.01538 0.02677 1.18453 D11 -3.07792 0.00096 0.00685 0.01744 0.02400 -3.05391 D12 -0.96008 0.00101 0.00937 0.01641 0.02539 -0.93469 D13 1.15776 0.00107 0.01190 0.01538 0.02677 1.18453 D14 -3.07792 0.00096 0.00685 0.01744 0.02400 -3.05391 D15 -0.96008 0.00101 0.00937 0.01641 0.02539 -0.93469 D16 3.07792 -0.00096 -0.00685 -0.01744 -0.02400 3.05391 D17 -1.15776 -0.00107 -0.01190 -0.01538 -0.02677 -1.18453 D18 0.96008 -0.00101 -0.00937 -0.01641 -0.02539 0.93469 Item Value Threshold Converged? Maximum Force 0.005957 0.000015 NO RMS Force 0.001874 0.000010 NO Maximum Displacement 0.102722 0.000060 NO RMS Displacement 0.029522 0.000040 NO Predicted change in Energy=-6.742700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.569546 2 6 0 0.000000 -1.641286 0.204113 3 1 0 -0.891130 -2.165440 -0.150697 4 1 0 0.891130 -2.165440 -0.150697 5 1 0 0.000000 -1.569261 1.294885 6 6 0 -1.421395 0.820643 0.204113 7 1 0 -1.429761 1.854462 -0.150697 8 1 0 -2.320892 0.310979 -0.150697 9 1 0 -1.359020 0.784630 1.294885 10 6 0 1.421395 0.820643 0.204113 11 1 0 2.320892 0.310979 -0.150697 12 1 0 1.429761 1.854462 -0.150697 13 1 0 1.359020 0.784630 1.294885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814488 0.000000 3 H 2.378798 1.093042 0.000000 4 H 2.378798 1.093042 1.782260 0.000000 5 H 2.436941 1.093148 1.799792 1.799792 0.000000 6 C 1.814488 2.842791 3.053484 3.793463 2.986937 7 H 2.378798 3.793463 4.055827 4.641783 3.981935 8 H 2.378798 3.053484 2.859523 4.055827 3.318365 9 H 2.436941 2.986937 3.318365 3.981935 2.718040 10 C 1.814488 2.842791 3.793463 3.053484 2.986937 11 H 2.378798 3.053484 4.055827 2.859523 3.318365 12 H 2.378798 3.793463 4.641783 4.055827 3.981935 13 H 2.436941 2.986937 3.981935 3.318365 2.718040 6 7 8 9 10 6 C 0.000000 7 H 1.093042 0.000000 8 H 1.093042 1.782260 0.000000 9 H 1.093148 1.799792 1.799792 0.000000 10 C 2.842791 3.053484 3.793463 2.986937 0.000000 11 H 3.793463 4.055827 4.641783 3.981935 1.093042 12 H 3.053484 2.859523 4.055827 3.318365 1.093042 13 H 2.986937 3.318365 3.981935 2.718040 1.093148 11 12 13 11 H 0.000000 12 H 1.782260 0.000000 13 H 1.799792 1.799792 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 0.512378 2 6 0 0.000000 1.641286 -0.261281 3 1 0 -0.891130 2.165440 0.093529 4 1 0 0.891130 2.165440 0.093529 5 1 0 0.000000 1.569261 -1.352053 6 6 0 -1.421395 -0.820643 -0.261281 7 1 0 -1.429761 -1.854462 0.093529 8 1 0 -2.320892 -0.310979 0.093529 9 1 0 -1.359020 -0.784630 -1.352053 10 6 0 1.421395 -0.820643 -0.261281 11 1 0 2.320892 -0.310979 0.093529 12 1 0 1.429761 -1.854462 0.093529 13 1 0 1.359020 -0.784630 -1.352053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9409913 5.9409913 3.6733472 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3291950842 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= 4.67D-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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-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) = -517.683154141 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0049 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 -0.001601038 2 6 0.000000000 -0.003734011 0.001214119 3 1 0.000722365 0.000298625 0.000221406 4 1 -0.000722365 0.000298625 0.000221406 5 1 0.000000000 0.000990730 -0.001123251 6 6 -0.003233748 0.001867005 0.001214119 7 1 -0.000102565 -0.000774899 0.000221406 8 1 0.000619799 0.000476274 0.000221406 9 1 0.000857997 -0.000495365 -0.001123251 10 6 0.003233748 0.001867005 0.001214119 11 1 -0.000619799 0.000476274 0.000221406 12 1 0.000102565 -0.000774899 0.000221406 13 1 -0.000857997 -0.000495365 -0.001123251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734011 RMS 0.001235208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168730 RMS 0.000802330 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 Update second derivatives using D2CorX and points 1 2 3 DE= -8.28D-04 DEPred=-6.74D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0154D-01 Trust test= 1.23D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04279 0.07336 Eigenvalues --- 0.07336 0.07336 0.07894 0.07894 0.08125 Eigenvalues --- 0.13716 0.13716 0.14643 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16760 0.23608 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.40318 RFO step: Lambda=-9.25899672D-05 EMin= 6.34866106D-03 Quartic linear search produced a step of 0.32975. Iteration 1 RMS(Cart)= 0.01107833 RMS(Int)= 0.00014846 Iteration 2 RMS(Cart)= 0.00011556 RMS(Int)= 0.00010225 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010225 ClnCor: largest displacement from symmetrization is 2.18D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42889 0.00217 0.00835 0.00414 0.01249 3.44138 R2 3.42889 0.00217 0.00835 0.00414 0.01249 3.44138 R3 3.42889 0.00217 0.00835 0.00414 0.01249 3.44138 R4 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R5 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R6 2.06575 -0.00106 0.00012 -0.00264 -0.00251 2.06324 R7 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R8 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R9 2.06575 -0.00106 0.00012 -0.00264 -0.00251 2.06324 R10 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R11 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R12 2.06575 -0.00106 0.00012 -0.00264 -0.00251 2.06324 A1 1.80010 -0.00012 -0.00941 0.00270 -0.00710 1.79301 A2 1.80010 -0.00012 -0.00941 0.00270 -0.00710 1.79301 A3 1.80010 -0.00012 -0.00941 0.00270 -0.00710 1.79301 A4 1.87063 0.00037 0.00137 0.00104 0.00241 1.87304 A5 1.87063 0.00037 0.00137 0.00104 0.00241 1.87304 A6 1.94535 -0.00169 -0.00649 -0.00752 -0.01401 1.93133 A7 1.90641 -0.00007 -0.00197 0.00279 0.00080 1.90721 A8 1.93424 0.00051 0.00282 0.00138 0.00419 1.93844 A9 1.93424 0.00051 0.00282 0.00138 0.00419 1.93844 A10 1.87063 0.00037 0.00137 0.00104 0.00241 1.87304 A11 1.87063 0.00037 0.00137 0.00104 0.00241 1.87304 A12 1.94535 -0.00169 -0.00649 -0.00752 -0.01401 1.93133 A13 1.90641 -0.00007 -0.00197 0.00279 0.00080 1.90721 A14 1.93424 0.00051 0.00282 0.00138 0.00419 1.93844 A15 1.93424 0.00051 0.00282 0.00138 0.00419 1.93844 A16 1.87063 0.00037 0.00137 0.00104 0.00241 1.87304 A17 1.87063 0.00037 0.00137 0.00104 0.00241 1.87304 A18 1.94535 -0.00169 -0.00649 -0.00752 -0.01401 1.93133 A19 1.90641 -0.00007 -0.00197 0.00279 0.00080 1.90721 A20 1.93424 0.00051 0.00282 0.00138 0.00419 1.93844 A21 1.93424 0.00051 0.00282 0.00138 0.00419 1.93844 D1 1.18453 -0.00004 0.00883 -0.00445 0.00430 1.18883 D2 -3.05391 0.00025 0.00792 -0.00015 0.00769 -3.04622 D3 -0.93469 0.00010 0.00837 -0.00230 0.00600 -0.92869 D4 3.05391 -0.00025 -0.00792 0.00015 -0.00769 3.04622 D5 -1.18453 0.00004 -0.00883 0.00445 -0.00430 -1.18883 D6 0.93469 -0.00010 -0.00837 0.00230 -0.00600 0.92869 D7 3.05391 -0.00025 -0.00792 0.00015 -0.00769 3.04622 D8 -1.18453 0.00004 -0.00883 0.00445 -0.00430 -1.18883 D9 0.93469 -0.00010 -0.00837 0.00230 -0.00600 0.92869 D10 1.18453 -0.00004 0.00883 -0.00445 0.00430 1.18883 D11 -3.05391 0.00025 0.00792 -0.00015 0.00769 -3.04622 D12 -0.93469 0.00010 0.00837 -0.00230 0.00600 -0.92869 D13 1.18453 -0.00004 0.00883 -0.00445 0.00430 1.18883 D14 -3.05391 0.00025 0.00792 -0.00015 0.00769 -3.04622 D15 -0.93469 0.00010 0.00837 -0.00230 0.00600 -0.92869 D16 3.05391 -0.00025 -0.00792 0.00015 -0.00769 3.04622 D17 -1.18453 0.00004 -0.00883 0.00445 -0.00430 -1.18883 D18 0.93469 -0.00010 -0.00837 0.00230 -0.00600 0.92869 Item Value Threshold Converged? Maximum Force 0.002169 0.000015 NO RMS Force 0.000802 0.000010 NO Maximum Displacement 0.038383 0.000060 NO RMS Displacement 0.011107 0.000040 NO Predicted change in Energy=-1.024322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.583352 2 6 0 0.000000 -1.642618 0.202910 3 1 0 -0.890727 -2.169926 -0.145703 4 1 0 0.890727 -2.169926 -0.145703 5 1 0 0.000000 -1.548949 1.290702 6 6 0 -1.422549 0.821309 0.202910 7 1 0 -1.433847 1.856355 -0.145703 8 1 0 -2.324574 0.313571 -0.145703 9 1 0 -1.341429 0.774475 1.290702 10 6 0 1.422549 0.821309 0.202910 11 1 0 2.324574 0.313571 -0.145703 12 1 0 1.433847 1.856355 -0.145703 13 1 0 1.341429 0.774475 1.290702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821099 0.000000 3 H 2.386107 1.092236 0.000000 4 H 2.386107 1.092236 1.781454 0.000000 5 H 2.431322 1.091818 1.800630 1.800630 0.000000 6 C 1.821099 2.845098 3.058080 3.797402 2.970700 7 H 2.386107 3.797402 4.062747 4.649149 3.964250 8 H 2.386107 3.058080 2.867695 4.062747 3.306945 9 H 2.431322 2.970700 3.306945 3.964250 2.682859 10 C 1.821099 2.845098 3.797402 3.058080 2.970700 11 H 2.386107 3.058080 4.062747 2.867695 3.306945 12 H 2.386107 3.797402 4.649149 4.062747 3.964250 13 H 2.431322 2.970700 3.964250 3.306945 2.682859 6 7 8 9 10 6 C 0.000000 7 H 1.092236 0.000000 8 H 1.092236 1.781454 0.000000 9 H 1.091818 1.800630 1.800630 0.000000 10 C 2.845098 3.058080 3.797402 2.970700 0.000000 11 H 3.797402 4.062747 4.649149 3.964250 1.092236 12 H 3.058080 2.867695 4.062747 3.306945 1.092236 13 H 2.970700 3.306945 3.964250 2.682859 1.091818 11 12 13 11 H 0.000000 12 H 1.781454 0.000000 13 H 1.800630 1.800630 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 0.520949 2 6 0 0.000000 1.642618 -0.265314 3 1 0 -0.890727 2.169926 0.083299 4 1 0 0.890727 2.169926 0.083299 5 1 0 0.000000 1.548949 -1.353106 6 6 0 -1.422549 -0.821309 -0.265314 7 1 0 -1.433847 -1.856355 0.083299 8 1 0 -2.324574 -0.313571 0.083299 9 1 0 -1.341429 -0.774475 -1.353106 10 6 0 1.422549 -0.821309 -0.265314 11 1 0 2.324574 -0.313571 0.083299 12 1 0 1.433847 -1.856355 0.083299 13 1 0 1.341429 -0.774475 -1.353106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9138005 5.9138005 3.6712336 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0210506206 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= 4.71D-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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-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) = -517.683267448 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 -0.000281022 2 6 0.000000000 -0.001105341 0.000084211 3 1 0.000227568 0.000324092 0.000145972 4 1 -0.000227568 0.000324092 0.000145972 5 1 0.000000000 0.000084138 -0.000282481 6 6 -0.000957254 0.000552671 0.000084211 7 1 0.000166888 -0.000359125 0.000145972 8 1 0.000394456 0.000035033 0.000145972 9 1 0.000072865 -0.000042069 -0.000282481 10 6 0.000957254 0.000552671 0.000084211 11 1 -0.000394456 0.000035033 0.000145972 12 1 -0.000166888 -0.000359125 0.000145972 13 1 -0.000072865 -0.000042069 -0.000282481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105341 RMS 0.000361443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388638 RMS 0.000193791 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-04 DEPred=-1.02D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3633D-01 Trust test= 1.11D+00 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04305 0.07426 Eigenvalues --- 0.07426 0.07426 0.07883 0.07883 0.07975 Eigenvalues --- 0.13479 0.13584 0.13584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17713 0.22757 0.27758 0.27758 0.37117 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.99462477D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13919 -0.13919 Iteration 1 RMS(Cart)= 0.00085819 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000240 ClnCor: largest displacement from symmetrization is 1.40D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44138 0.00038 0.00174 0.00055 0.00229 3.44367 R2 3.44138 0.00038 0.00174 0.00055 0.00229 3.44367 R3 3.44138 0.00038 0.00174 0.00055 0.00229 3.44367 R4 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R5 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R6 2.06324 -0.00027 -0.00035 -0.00048 -0.00083 2.06241 R7 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R8 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R9 2.06324 -0.00027 -0.00035 -0.00048 -0.00083 2.06241 R10 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R11 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R12 2.06324 -0.00027 -0.00035 -0.00048 -0.00083 2.06241 A1 1.79301 0.00003 -0.00099 0.00081 -0.00019 1.79282 A2 1.79301 0.00003 -0.00099 0.00081 -0.00019 1.79282 A3 1.79301 0.00003 -0.00099 0.00081 -0.00019 1.79282 A4 1.87304 -0.00012 0.00034 -0.00098 -0.00064 1.87239 A5 1.87304 -0.00012 0.00034 -0.00098 -0.00064 1.87239 A6 1.93133 -0.00014 -0.00195 0.00012 -0.00183 1.92950 A7 1.90721 0.00020 0.00011 0.00184 0.00195 1.90917 A8 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A9 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A10 1.87304 -0.00012 0.00034 -0.00098 -0.00064 1.87239 A11 1.87304 -0.00012 0.00034 -0.00098 -0.00064 1.87239 A12 1.93133 -0.00014 -0.00195 0.00012 -0.00183 1.92950 A13 1.90721 0.00020 0.00011 0.00184 0.00195 1.90917 A14 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A15 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A16 1.87304 -0.00012 0.00034 -0.00098 -0.00064 1.87239 A17 1.87304 -0.00012 0.00034 -0.00098 -0.00064 1.87239 A18 1.93133 -0.00014 -0.00195 0.00012 -0.00183 1.92950 A19 1.90721 0.00020 0.00011 0.00184 0.00195 1.90917 A20 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A21 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 D1 1.18883 -0.00008 0.00060 -0.00125 -0.00065 1.18818 D2 -3.04622 0.00003 0.00107 -0.00010 0.00097 -3.04526 D3 -0.92869 -0.00002 0.00083 -0.00068 0.00016 -0.92854 D4 3.04622 -0.00003 -0.00107 0.00010 -0.00097 3.04526 D5 -1.18883 0.00008 -0.00060 0.00125 0.00065 -1.18818 D6 0.92869 0.00002 -0.00083 0.00068 -0.00016 0.92854 D7 3.04622 -0.00003 -0.00107 0.00010 -0.00097 3.04526 D8 -1.18883 0.00008 -0.00060 0.00125 0.00065 -1.18818 D9 0.92869 0.00002 -0.00083 0.00068 -0.00016 0.92854 D10 1.18883 -0.00008 0.00060 -0.00125 -0.00065 1.18818 D11 -3.04622 0.00003 0.00107 -0.00010 0.00097 -3.04526 D12 -0.92869 -0.00002 0.00083 -0.00068 0.00016 -0.92854 D13 1.18883 -0.00008 0.00060 -0.00125 -0.00065 1.18818 D14 -3.04622 0.00003 0.00107 -0.00010 0.00097 -3.04526 D15 -0.92869 -0.00002 0.00083 -0.00068 0.00016 -0.92854 D16 3.04622 -0.00003 -0.00107 0.00010 -0.00097 3.04526 D17 -1.18883 0.00008 -0.00060 0.00125 0.00065 -1.18818 D18 0.92869 0.00002 -0.00083 0.00068 -0.00016 0.92854 Item Value Threshold Converged? Maximum Force 0.000389 0.000015 NO RMS Force 0.000194 0.000010 NO Maximum Displacement 0.002193 0.000060 NO RMS Displacement 0.000858 0.000040 NO Predicted change in Energy=-4.498028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.584175 2 6 0 0.000000 -1.643586 0.202869 3 1 0 -0.890872 -2.169800 -0.145213 4 1 0 0.890872 -2.169800 -0.145213 5 1 0 0.000000 -1.547789 1.290037 6 6 0 -1.423387 0.821793 0.202869 7 1 0 -1.433666 1.856417 -0.145213 8 1 0 -2.324538 0.313383 -0.145213 9 1 0 -1.340425 0.773894 1.290037 10 6 0 1.423387 0.821793 0.202869 11 1 0 2.324538 0.313383 -0.145213 12 1 0 1.433666 1.856417 -0.145213 13 1 0 1.340425 0.773894 1.290037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822310 0.000000 3 H 2.386289 1.091657 0.000000 4 H 2.386289 1.091657 1.781743 0.000000 5 H 2.430704 1.091381 1.800136 1.800136 0.000000 6 C 1.822310 2.846774 3.058490 3.798234 2.970334 7 H 2.386289 3.798234 4.062641 4.649076 3.962822 8 H 2.386289 3.058490 2.867333 4.062641 3.305658 9 H 2.430704 2.970334 3.305658 3.962822 2.680849 10 C 1.822310 2.846774 3.798234 3.058490 2.970334 11 H 2.386289 3.058490 4.062641 2.867333 3.305658 12 H 2.386289 3.798234 4.649076 4.062641 3.962822 13 H 2.430704 2.970334 3.962822 3.305658 2.680849 6 7 8 9 10 6 C 0.000000 7 H 1.091657 0.000000 8 H 1.091657 1.781743 0.000000 9 H 1.091381 1.800136 1.800136 0.000000 10 C 2.846774 3.058490 3.798234 2.970334 0.000000 11 H 3.798234 4.062641 4.649076 3.962822 1.091657 12 H 3.058490 2.867333 4.062641 3.305658 1.091657 13 H 2.970334 3.305658 3.962822 2.680849 1.091381 11 12 13 11 H 0.000000 12 H 1.781743 0.000000 13 H 1.800136 1.800136 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 0.521470 2 6 0 0.000000 1.643586 -0.265574 3 1 0 -0.890872 2.169800 0.082507 4 1 0 0.890872 2.169800 0.082507 5 1 0 0.000000 1.547789 -1.352742 6 6 0 -1.423387 -0.821793 -0.265574 7 1 0 -1.433666 -1.856417 0.082507 8 1 0 -2.324538 -0.313383 0.082507 9 1 0 -1.340425 -0.773894 -1.352742 10 6 0 1.423387 -0.821793 -0.265574 11 1 0 2.324538 -0.313383 0.082507 12 1 0 1.433666 -1.856417 0.082507 13 1 0 1.340425 -0.773894 -1.352742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9090168 5.9090168 3.6685181 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 185.9678267748 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= 4.72D-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) = -517.683272651 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000096777 2 6 0.000000000 -0.000210627 -0.000019561 3 1 -0.000001464 0.000068488 0.000022013 4 1 0.000001464 0.000068488 0.000022013 5 1 0.000000000 -0.000014093 0.000007794 6 6 -0.000182408 0.000105313 -0.000019561 7 1 0.000060044 -0.000032976 0.000022013 8 1 0.000058581 -0.000035512 0.000022013 9 1 -0.000012205 0.000007047 0.000007794 10 6 0.000182408 0.000105313 -0.000019561 11 1 -0.000058581 -0.000035512 0.000022013 12 1 -0.000060044 -0.000032976 0.000022013 13 1 0.000012205 0.000007047 0.000007794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210627 RMS 0.000067072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093071 RMS 0.000039272 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.20D-06 DEPred=-4.50D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-03 DXNew= 8.4853D-01 2.3094D-02 Trust test= 1.16D+00 RLast= 7.70D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04363 0.07444 Eigenvalues --- 0.07444 0.07444 0.07464 0.07889 0.07889 Eigenvalues --- 0.12670 0.13580 0.13580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17893 0.21499 0.27758 0.27758 0.36681 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.07094021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30893 -0.34668 0.03775 Iteration 1 RMS(Cart)= 0.00049070 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 3.20D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44367 0.00009 0.00023 0.00033 0.00057 3.44423 R2 3.44367 0.00009 0.00023 0.00033 0.00057 3.44423 R3 3.44367 0.00009 0.00023 0.00033 0.00057 3.44423 R4 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R5 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R6 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06240 R7 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R8 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R9 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06240 R10 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R11 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R12 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06240 A1 1.79282 0.00002 0.00021 0.00013 0.00035 1.79316 A2 1.79282 0.00002 0.00021 0.00013 0.00035 1.79316 A3 1.79282 0.00002 0.00021 0.00013 0.00035 1.79316 A4 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A5 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A6 1.92950 0.00003 -0.00004 0.00008 0.00005 1.92954 A7 1.90917 0.00007 0.00057 0.00017 0.00074 1.90991 A8 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93898 A9 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93898 A10 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A11 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A12 1.92950 0.00003 -0.00004 0.00008 0.00005 1.92954 A13 1.90917 0.00007 0.00057 0.00017 0.00074 1.90991 A14 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93898 A15 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93898 A16 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A17 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A18 1.92950 0.00003 -0.00004 0.00008 0.00005 1.92954 A19 1.90917 0.00007 0.00057 0.00017 0.00074 1.90991 A20 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93898 A21 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93898 D1 1.18818 -0.00003 -0.00036 -0.00016 -0.00052 1.18766 D2 -3.04526 0.00000 0.00001 -0.00007 -0.00006 -3.04531 D3 -0.92854 -0.00001 -0.00018 -0.00011 -0.00029 -0.92883 D4 3.04526 0.00000 -0.00001 0.00007 0.00006 3.04531 D5 -1.18818 0.00003 0.00036 0.00016 0.00052 -1.18766 D6 0.92854 0.00001 0.00018 0.00011 0.00029 0.92883 D7 3.04526 0.00000 -0.00001 0.00007 0.00006 3.04531 D8 -1.18818 0.00003 0.00036 0.00016 0.00052 -1.18766 D9 0.92854 0.00001 0.00018 0.00011 0.00029 0.92883 D10 1.18818 -0.00003 -0.00036 -0.00016 -0.00052 1.18766 D11 -3.04526 0.00000 0.00001 -0.00007 -0.00006 -3.04531 D12 -0.92854 -0.00001 -0.00018 -0.00011 -0.00029 -0.92883 D13 1.18818 -0.00003 -0.00036 -0.00016 -0.00052 1.18766 D14 -3.04526 0.00000 0.00001 -0.00007 -0.00006 -3.04531 D15 -0.92854 -0.00001 -0.00018 -0.00011 -0.00029 -0.92883 D16 3.04526 0.00000 -0.00001 0.00007 0.00006 3.04531 D17 -1.18818 0.00003 0.00036 0.00016 0.00052 -1.18766 D18 0.92854 0.00001 0.00018 0.00011 0.00029 0.92883 Item Value Threshold Converged? Maximum Force 0.000093 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.001629 0.000060 NO RMS Displacement 0.000491 0.000040 NO Predicted change in Energy=-2.864644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.583783 2 6 0 0.000000 -1.644084 0.202916 3 1 0 -0.891037 -2.169730 -0.145338 4 1 0 0.891037 -2.169730 -0.145338 5 1 0 0.000000 -1.548651 1.290109 6 6 0 -1.423819 0.822042 0.202916 7 1 0 -1.433522 1.856526 -0.145338 8 1 0 -2.324560 0.313204 -0.145338 9 1 0 -1.341171 0.774325 1.290109 10 6 0 1.423819 0.822042 0.202916 11 1 0 2.324560 0.313204 -0.145338 12 1 0 1.433522 1.856526 -0.145338 13 1 0 1.341171 0.774325 1.290109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822610 0.000000 3 H 2.386191 1.091573 0.000000 4 H 2.386191 1.091573 1.782074 0.000000 5 H 2.431006 1.091373 1.800054 1.800054 0.000000 6 C 1.822610 2.847637 3.058731 3.798755 2.971436 7 H 2.386191 3.798755 4.062637 4.649119 3.963675 8 H 2.386191 3.058731 2.867045 4.062637 3.306144 9 H 2.431006 2.971436 3.306144 3.963675 2.682342 10 C 1.822610 2.847637 3.798755 3.058731 2.971436 11 H 2.386191 3.058731 4.062637 2.867045 3.306144 12 H 2.386191 3.798755 4.649119 4.062637 3.963675 13 H 2.431006 2.971436 3.963675 3.306144 2.682342 6 7 8 9 10 6 C 0.000000 7 H 1.091573 0.000000 8 H 1.091573 1.782074 0.000000 9 H 1.091373 1.800054 1.800054 0.000000 10 C 2.847637 3.058731 3.798755 2.971436 0.000000 11 H 3.798755 4.062637 4.649119 3.963675 1.091573 12 H 3.058731 2.867045 4.062637 3.306144 1.091573 13 H 2.971436 3.306144 3.963675 2.682342 1.091373 11 12 13 11 H 0.000000 12 H 1.782074 0.000000 13 H 1.800054 1.800054 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 0.521231 2 6 0 0.000000 1.644084 -0.265468 3 1 0 -0.891037 2.169730 0.082785 4 1 0 0.891037 2.169730 0.082785 5 1 0 0.000000 1.548651 -1.352661 6 6 0 -1.423819 -0.822042 -0.265468 7 1 0 -1.433522 -1.856526 0.082785 8 1 0 -2.324560 -0.313204 0.082785 9 1 0 -1.341171 -0.774325 -1.352661 10 6 0 1.423819 -0.822042 -0.265468 11 1 0 2.324560 -0.313204 0.082785 12 1 0 1.433522 -1.856526 0.082785 13 1 0 1.341171 -0.774325 -1.352661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074065 5.9074065 3.6667349 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 185.9446680168 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) = -517.683272988 A.U. after 8 cycles NFock= 8 Conv=0.13D-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 -0.000028117 2 6 0.000000000 -0.000006394 0.000005933 3 1 -0.000010358 0.000003570 -0.000004386 4 1 0.000010358 0.000003570 -0.000004386 5 1 0.000000000 -0.000005198 0.000012210 6 6 -0.000005538 0.000003197 0.000005933 7 1 0.000008270 0.000007186 -0.000004386 8 1 -0.000002088 -0.000010755 -0.000004386 9 1 -0.000004501 0.000002599 0.000012210 10 6 0.000005538 0.000003197 0.000005933 11 1 0.000002088 -0.000010755 -0.000004386 12 1 -0.000008270 0.000007186 -0.000004386 13 1 0.000004501 0.000002599 0.000012210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028117 RMS 0.000007816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013175 RMS 0.000007223 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.37D-07 DEPred=-2.86D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.49D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04188 0.07447 Eigenvalues --- 0.07447 0.07447 0.07471 0.07892 0.07892 Eigenvalues --- 0.12076 0.13586 0.13586 0.15687 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21327 0.27758 0.27758 0.37167 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21396 -0.25876 0.04660 -0.00180 Iteration 1 RMS(Cart)= 0.00009028 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.22D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44423 0.00001 0.00004 0.00001 0.00005 3.44429 R2 3.44423 0.00001 0.00004 0.00001 0.00005 3.44429 R3 3.44423 0.00001 0.00004 0.00001 0.00005 3.44429 R4 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R5 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R6 2.06240 0.00001 0.00003 0.00000 0.00003 2.06243 R7 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R8 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R9 2.06240 0.00001 0.00003 0.00000 0.00003 2.06243 R10 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R11 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R12 2.06240 0.00001 0.00003 0.00000 0.00003 2.06243 A1 1.79316 0.00000 0.00007 -0.00004 0.00003 1.79319 A2 1.79316 0.00000 0.00007 -0.00004 0.00003 1.79319 A3 1.79316 0.00000 0.00007 -0.00004 0.00003 1.79319 A4 1.87200 -0.00001 -0.00005 -0.00004 -0.00009 1.87191 A5 1.87200 -0.00001 -0.00005 -0.00004 -0.00009 1.87191 A6 1.92954 0.00001 0.00007 0.00002 0.00008 1.92963 A7 1.90991 0.00001 0.00007 0.00001 0.00008 1.90999 A8 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93899 A9 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93899 A10 1.87200 -0.00001 -0.00005 -0.00004 -0.00009 1.87191 A11 1.87200 -0.00001 -0.00005 -0.00004 -0.00009 1.87191 A12 1.92954 0.00001 0.00007 0.00002 0.00008 1.92963 A13 1.90991 0.00001 0.00007 0.00001 0.00008 1.90999 A14 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93899 A15 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93899 A16 1.87200 -0.00001 -0.00005 -0.00004 -0.00009 1.87191 A17 1.87200 -0.00001 -0.00005 -0.00004 -0.00009 1.87191 A18 1.92954 0.00001 0.00007 0.00002 0.00008 1.92963 A19 1.90991 0.00001 0.00007 0.00001 0.00008 1.90999 A20 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93899 A21 1.93898 0.00000 -0.00002 0.00003 0.00001 1.93899 D1 1.18766 0.00000 -0.00007 0.00005 -0.00002 1.18764 D2 -3.04531 0.00000 -0.00004 0.00002 -0.00002 -3.04533 D3 -0.92883 0.00000 -0.00006 0.00004 -0.00002 -0.92885 D4 3.04531 0.00000 0.00004 -0.00002 0.00002 3.04533 D5 -1.18766 0.00000 0.00007 -0.00005 0.00002 -1.18764 D6 0.92883 0.00000 0.00006 -0.00004 0.00002 0.92885 D7 3.04531 0.00000 0.00004 -0.00002 0.00002 3.04533 D8 -1.18766 0.00000 0.00007 -0.00005 0.00002 -1.18764 D9 0.92883 0.00000 0.00006 -0.00004 0.00002 0.92885 D10 1.18766 0.00000 -0.00007 0.00005 -0.00002 1.18764 D11 -3.04531 0.00000 -0.00004 0.00002 -0.00002 -3.04533 D12 -0.92883 0.00000 -0.00006 0.00004 -0.00002 -0.92885 D13 1.18766 0.00000 -0.00007 0.00005 -0.00002 1.18764 D14 -3.04531 0.00000 -0.00004 0.00002 -0.00002 -3.04533 D15 -0.92883 0.00000 -0.00006 0.00004 -0.00002 -0.92885 D16 3.04531 0.00000 0.00004 -0.00002 0.00002 3.04533 D17 -1.18766 0.00000 0.00007 -0.00005 0.00002 -1.18764 D18 0.92883 0.00000 0.00006 -0.00004 0.00002 0.92885 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000293 0.000060 NO RMS Displacement 0.000090 0.000040 NO Predicted change in Energy=-7.138237D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.583735 2 6 0 0.000000 -1.644127 0.202940 3 1 0 -0.891070 -2.169692 -0.145382 4 1 0 0.891070 -2.169692 -0.145382 5 1 0 0.000000 -1.548806 1.290159 6 6 0 -1.423856 0.822064 0.202940 7 1 0 -1.433473 1.856535 -0.145382 8 1 0 -2.324543 0.313157 -0.145382 9 1 0 -1.341305 0.774403 1.290159 10 6 0 1.423856 0.822064 0.202940 11 1 0 2.324543 0.313157 -0.145382 12 1 0 1.433473 1.856535 -0.145382 13 1 0 1.341305 0.774403 1.290159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822639 0.000000 3 H 2.386152 1.091582 0.000000 4 H 2.386152 1.091582 1.782140 0.000000 5 H 2.431106 1.091389 1.800079 1.800079 0.000000 6 C 1.822639 2.847712 3.058723 3.798790 2.971604 7 H 2.386152 3.798790 4.062598 4.649086 3.963833 8 H 2.386152 3.058723 2.866946 4.062598 3.306234 9 H 2.431106 2.971604 3.306234 3.963833 2.682611 10 C 1.822639 2.847712 3.798790 3.058723 2.971604 11 H 2.386152 3.058723 4.062598 2.866946 3.306234 12 H 2.386152 3.798790 4.649086 4.062598 3.963833 13 H 2.431106 2.971604 3.963833 3.306234 2.682611 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 H 1.091582 1.782140 0.000000 9 H 1.091389 1.800079 1.800079 0.000000 10 C 2.847712 3.058723 3.798790 2.971604 0.000000 11 H 3.798790 4.062598 4.649086 3.963833 1.091582 12 H 3.058723 2.866946 4.062598 3.306234 1.091582 13 H 2.971604 3.306234 3.963833 2.682611 1.091389 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800079 1.800079 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 0.521208 2 6 0 0.000000 1.644127 -0.265467 3 1 0 -0.891070 2.169692 0.082855 4 1 0 0.891070 2.169692 0.082855 5 1 0 0.000000 1.548806 -1.352686 6 6 0 -1.423856 -0.822064 -0.265467 7 1 0 -1.433473 -1.856535 0.082855 8 1 0 -2.324543 -0.313157 0.082855 9 1 0 -1.341305 -0.774403 -1.352686 10 6 0 1.423856 -0.822064 -0.265467 11 1 0 2.324543 -0.313157 0.082855 12 1 0 1.433473 -1.856535 0.082855 13 1 0 1.341305 -0.774403 -1.352686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072377 5.9072377 3.6665788 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 185.9419581197 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 7 cycles NFock= 7 Conv=0.38D-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 0.000001390 2 6 0.000000000 0.000000735 0.000000917 3 1 -0.000000332 -0.000001256 -0.000000769 4 1 0.000000332 -0.000001256 -0.000000769 5 1 0.000000000 -0.000000034 0.000000157 6 6 0.000000636 -0.000000367 0.000000917 7 1 -0.000000922 0.000000916 -0.000000769 8 1 -0.000001254 0.000000341 -0.000000769 9 1 -0.000000029 0.000000017 0.000000157 10 6 -0.000000636 -0.000000367 0.000000917 11 1 0.000001254 0.000000341 -0.000000769 12 1 0.000000922 0.000000916 -0.000000769 13 1 0.000000029 0.000000017 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001434 RMS 0.000000738 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.77D-09 DEPred=-7.14D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.34D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04003 0.07446 Eigenvalues --- 0.07446 0.07446 0.07637 0.07893 0.07893 Eigenvalues --- 0.11773 0.13587 0.13587 0.15899 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21341 0.27758 0.27758 0.36589 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.88899 0.15318 -0.05444 0.01315 -0.00088 Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.31D-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 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R8 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R9 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R12 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 A1 1.79319 0.00000 0.00001 0.00000 0.00001 1.79320 A2 1.79319 0.00000 0.00001 0.00000 0.00001 1.79320 A3 1.79319 0.00000 0.00001 0.00000 0.00001 1.79320 A4 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A5 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A6 1.92963 0.00000 0.00000 0.00000 0.00001 1.92963 A7 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A8 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A9 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A10 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A11 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A12 1.92963 0.00000 0.00000 0.00000 0.00001 1.92963 A13 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A14 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A15 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A16 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A17 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A18 1.92963 0.00000 0.00000 0.00000 0.00001 1.92963 A19 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A20 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A21 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 D1 1.18764 0.00000 -0.00001 0.00000 -0.00001 1.18763 D2 -3.04533 0.00000 -0.00001 -0.00001 -0.00002 -3.04535 D3 -0.92885 0.00000 -0.00001 0.00000 -0.00001 -0.92886 D4 3.04533 0.00000 0.00001 0.00001 0.00002 3.04535 D5 -1.18764 0.00000 0.00001 0.00000 0.00001 -1.18763 D6 0.92885 0.00000 0.00001 0.00000 0.00001 0.92886 D7 3.04533 0.00000 0.00001 0.00001 0.00002 3.04535 D8 -1.18764 0.00000 0.00001 0.00000 0.00001 -1.18763 D9 0.92885 0.00000 0.00001 0.00000 0.00001 0.92886 D10 1.18764 0.00000 -0.00001 0.00000 -0.00001 1.18763 D11 -3.04533 0.00000 -0.00001 -0.00001 -0.00002 -3.04535 D12 -0.92885 0.00000 -0.00001 0.00000 -0.00001 -0.92886 D13 1.18764 0.00000 -0.00001 0.00000 -0.00001 1.18763 D14 -3.04533 0.00000 -0.00001 -0.00001 -0.00002 -3.04535 D15 -0.92885 0.00000 -0.00001 0.00000 -0.00001 -0.92886 D16 3.04533 0.00000 0.00001 0.00001 0.00002 3.04535 D17 -1.18764 0.00000 0.00001 0.00000 0.00001 -1.18763 D18 0.92885 0.00000 0.00001 0.00000 0.00001 0.92886 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000050 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-1.220303D-10 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) 102.7422 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7422 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7422 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2527 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2527 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5594 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4342 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0959 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0959 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2527 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2527 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5594 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4342 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0959 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0959 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2527 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2527 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5594 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4342 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0959 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0959 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.0466 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.4848 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.2191 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.4848 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -68.0466 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.2191 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4848 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.0466 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.2191 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.0466 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.4848 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2191 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.0466 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.4848 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.2191 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.4848 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -68.0466 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.2191 -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 -0.583735 2 6 0 0.000000 -1.644127 0.202940 3 1 0 -0.891070 -2.169692 -0.145382 4 1 0 0.891070 -2.169692 -0.145382 5 1 0 0.000000 -1.548806 1.290159 6 6 0 -1.423856 0.822064 0.202940 7 1 0 -1.433473 1.856535 -0.145382 8 1 0 -2.324543 0.313157 -0.145382 9 1 0 -1.341305 0.774403 1.290159 10 6 0 1.423856 0.822064 0.202940 11 1 0 2.324543 0.313157 -0.145382 12 1 0 1.433473 1.856535 -0.145382 13 1 0 1.341305 0.774403 1.290159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822639 0.000000 3 H 2.386152 1.091582 0.000000 4 H 2.386152 1.091582 1.782140 0.000000 5 H 2.431106 1.091389 1.800079 1.800079 0.000000 6 C 1.822639 2.847712 3.058723 3.798790 2.971604 7 H 2.386152 3.798790 4.062598 4.649086 3.963833 8 H 2.386152 3.058723 2.866946 4.062598 3.306234 9 H 2.431106 2.971604 3.306234 3.963833 2.682611 10 C 1.822639 2.847712 3.798790 3.058723 2.971604 11 H 2.386152 3.058723 4.062598 2.866946 3.306234 12 H 2.386152 3.798790 4.649086 4.062598 3.963833 13 H 2.431106 2.971604 3.963833 3.306234 2.682611 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 H 1.091582 1.782140 0.000000 9 H 1.091389 1.800079 1.800079 0.000000 10 C 2.847712 3.058723 3.798790 2.971604 0.000000 11 H 3.798790 4.062598 4.649086 3.963833 1.091582 12 H 3.058723 2.866946 4.062598 3.306234 1.091582 13 H 2.971604 3.306234 3.963833 2.682611 1.091389 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800079 1.800079 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 0.521208 2 6 0 0.000000 1.644127 -0.265467 3 1 0 -0.891070 2.169692 0.082855 4 1 0 0.891070 2.169692 0.082855 5 1 0 0.000000 1.548806 -1.352686 6 6 0 -1.423856 -0.822064 -0.265467 7 1 0 -1.433473 -1.856535 0.082855 8 1 0 -2.324543 -0.313157 0.082855 9 1 0 -1.341305 -0.774403 -1.352686 10 6 0 1.423856 -0.822064 -0.265467 11 1 0 2.324543 -0.313157 0.082855 12 1 0 1.433473 -1.856535 0.082855 13 1 0 1.341305 -0.774403 -1.352686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072377 5.9072377 3.6665788 ********************************************************************** 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 -0.66854 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09931 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16085 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25273 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39643 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 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82561 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91315 1.91315 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15225 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20641 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971336 0.250602 -0.030589 -0.030589 -0.032216 0.250602 2 C 0.250602 5.162917 0.381890 0.381890 0.376171 -0.030112 3 H -0.030589 0.381890 0.462081 -0.014792 -0.018449 -0.000573 4 H -0.030589 0.381890 -0.014792 0.462081 -0.018449 0.002099 5 H -0.032216 0.376171 -0.018449 -0.018449 0.492237 -0.004101 6 C 0.250602 -0.030112 -0.000573 0.002099 -0.004101 5.162917 7 H -0.030589 0.002099 0.000001 -0.000053 0.000005 0.381890 8 H -0.030589 -0.000573 0.001494 0.000001 -0.000283 0.381890 9 H -0.032216 -0.004101 -0.000283 0.000005 0.004025 0.376171 10 C 0.250602 -0.030112 0.002099 -0.000573 -0.004101 -0.030112 11 H -0.030589 -0.000573 0.000001 0.001494 -0.000283 0.002099 12 H -0.030589 0.002099 -0.000053 0.000001 0.000005 -0.000573 13 H -0.032216 -0.004101 0.000005 -0.000283 0.004025 -0.004101 7 8 9 10 11 12 1 S -0.030589 -0.030589 -0.032216 0.250602 -0.030589 -0.030589 2 C 0.002099 -0.000573 -0.004101 -0.030112 -0.000573 0.002099 3 H 0.000001 0.001494 -0.000283 0.002099 0.000001 -0.000053 4 H -0.000053 0.000001 0.000005 -0.000573 0.001494 0.000001 5 H 0.000005 -0.000283 0.004025 -0.004101 -0.000283 0.000005 6 C 0.381890 0.381890 0.376171 -0.030112 0.002099 -0.000573 7 H 0.462081 -0.014792 -0.018449 -0.000573 0.000001 0.001494 8 H -0.014792 0.462081 -0.018449 0.002099 -0.000053 0.000001 9 H -0.018449 -0.018449 0.492237 -0.004101 0.000005 -0.000283 10 C -0.000573 0.002099 -0.004101 5.162917 0.381890 0.381890 11 H 0.000001 -0.000053 0.000005 0.381890 0.462081 -0.014792 12 H 0.001494 0.000001 -0.000283 0.381890 -0.014792 0.462081 13 H -0.000283 0.000005 0.004025 0.376171 -0.018449 -0.018449 13 1 S -0.032216 2 C -0.004101 3 H 0.000005 4 H -0.000283 5 H 0.004025 6 C -0.004101 7 H -0.000283 8 H 0.000005 9 H 0.004025 10 C 0.376171 11 H -0.018449 12 H -0.018449 13 H 0.492237 Mulliken charges: 1 1 S 0.557037 2 C -0.488097 3 H 0.217168 4 H 0.217168 5 H 0.201414 6 C -0.488097 7 H 0.217168 8 H 0.217168 9 H 0.201414 10 C -0.488097 11 H 0.217168 12 H 0.217168 13 H 0.201414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557037 2 C 0.147654 6 C 0.147654 10 C 0.147654 Electronic spatial extent (au): = 413.9498 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= -22.8903 YY= -22.8903 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5822 ZZ= -5.1644 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0071 ZZZ= -5.4631 XYY= 0.0000 XXY= -3.0071 XXZ= 0.7845 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2019 YYYY= -194.2019 ZZZZ= -76.3892 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7340 XXZZ= -50.5173 YYZZ= -50.5173 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859419581197D+02 E-N=-1.583508028031D+03 KE= 5.151295193433D+02 Symmetry A' KE= 4.360000748475D+02 Symmetry A" KE= 7.912944449586D+01 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\16- Dec-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9\\SME3_opt_ya\\1,1\S,0.,0.0000000005,-0.58373 50614\C,0.,-1.6441270049,0.2029400296\H,-0.8910698304,-2.1696915534,-0 .1453824444\H,0.8910698304,-2.1696915534,-0.1453824444\H,0.,-1.5488058 944,1.2901588231\C,-1.4238557537,0.8220635032,0.2029400296\H,-1.433473 0888,1.8565348871,-0.1453824444\H,-2.3245429192,0.3131566677,-0.145382 4444\H,-1.3413052505,0.7744029479,1.2901588231\C,1.4238557537,0.822063 5032,0.2029400296\H,2.3245429192,0.3131566677,-0.1453824444\H,1.433473 0888,1.8565348871,-0.1453824444\H,1.3413052505,0.7744029479,1.29015882 31\\Version=ES64L-G09RevD.01\State=1-A1\HF=-517.683273\RMSD=3.819e-10\ RMSF=7.131e-07\Dipole=0.,0.,0.3796945\Quadrupole=1.9197855,1.9197855,- 3.839571,0.,0.,0.\PG=C03V [C3(S1),3SGV(C1H1),X(H6)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 2 minutes 38.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Dec 16 15:59:42 2014.