Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69646/Gau-19508.inp -scrdir=/home/scan-user-1/run/69646/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19509. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3658473.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- S(CH3)3+ Optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.32787 0.47541 0. C 0.26547 1.3145 1.45336 H 1.33547 1.31432 1.45346 H -0.09102 2.32337 1.45327 H -0.09136 0.81022 2.32702 C 0.26544 -1.2028 0. H -0.09121 -1.70719 0.87366 H -0.09125 -1.7072 -0.87364 H 1.33544 -1.20281 -0.00003 C -2.10787 0.47543 0. H -2.46452 1.48424 0.00002 H -2.46454 -0.02895 -0.87366 H -2.46454 -0.02898 0.87364 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) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9889 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 59.9985 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9986 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -60.0014 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -60.0014 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 59.9986 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 179.9986 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 59.9989 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 179.9989 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0011 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 179.9989 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -60.0011 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 59.9989 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 -0.327869 0.475410 0.000000 2 6 0 0.265475 1.314502 1.453364 3 1 0 1.335475 1.314320 1.453462 4 1 0 -0.091020 2.323368 1.453267 5 1 0 -0.091358 0.810216 2.327015 6 6 0 0.265444 -1.202797 0.000000 7 1 0 -0.091208 -1.707188 0.873664 8 1 0 -0.091249 -1.707203 -0.873639 9 1 0 1.335444 -1.202811 -0.000025 10 6 0 -2.107869 0.475432 0.000000 11 1 0 -2.464523 1.484242 0.000020 12 1 0 -2.464541 -0.028950 -0.873661 13 1 0 -2.464542 -0.028983 0.873642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906728 3.097321 3.830522 3.097504 7 H 2.362844 3.097400 3.391327 4.072018 2.906812 8 H 2.362844 3.830522 4.071921 4.654030 4.072050 9 H 2.362844 3.097425 2.906642 4.071953 3.391631 10 C 1.780000 2.906728 3.830522 3.097504 3.097321 11 H 2.362844 3.097404 4.072020 2.906815 3.391332 12 H 2.362844 3.830522 4.654030 4.072051 4.071920 13 H 2.362844 3.097422 4.071950 3.391626 2.906640 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.097425 3.097401 3.830522 0.000000 11 H 3.830522 4.071990 4.071981 4.654031 1.070000 12 H 3.097422 3.391510 2.906725 4.071987 1.070000 13 H 3.097404 2.906731 3.391449 4.071985 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.068622 -0.218962 -0.324510 2 6 0 0.443599 1.415459 -0.808965 3 1 0 1.338957 1.350703 -1.391236 4 1 0 -0.328411 1.873152 -1.391562 5 1 0 0.628157 2.005012 0.064686 6 6 0 1.215787 -0.980479 0.644399 7 1 0 1.400549 -0.390972 1.518038 8 1 0 0.907869 -1.962959 0.935638 9 1 0 2.111031 -1.045273 0.061957 10 6 0 -1.557919 -0.111213 0.644399 11 1 0 -2.330001 0.346571 0.061971 12 1 0 -1.865837 -1.093704 0.935601 13 1 0 -1.373169 0.478265 1.518060 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893317 6.0893297 3.5260903 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1663192341 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065839. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.671456289 A.U. after 12 cycles Convg = 0.3211D-08 -V/T = 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16075 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18414 -6.18414 -6.17655 -1.07911 -0.93500 Alpha occ. eigenvalues -- -0.93499 -0.81345 -0.67244 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62486 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48811 Alpha virt. eigenvalues -- -0.15017 -0.15017 -0.14215 -0.10110 -0.05647 Alpha virt. eigenvalues -- -0.05646 -0.04368 -0.02201 -0.02201 -0.00351 Alpha virt. eigenvalues -- -0.00350 0.01680 0.16893 0.17857 0.17859 Alpha virt. eigenvalues -- 0.22423 0.23152 0.23153 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40824 0.42744 0.48402 0.48403 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60125 0.60126 0.66350 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70934 0.70935 0.72731 Alpha virt. eigenvalues -- 0.72731 0.74413 0.82731 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08237 1.20148 1.24192 1.24192 Alpha virt. eigenvalues -- 1.33571 1.33572 1.43266 1.77280 1.83658 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86617 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 3.26171 3.26331 3.71346 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959797 0.261875 -0.028455 -0.028458 -0.038583 0.261869 2 C 0.261875 5.142943 0.386605 0.386609 0.376296 -0.028369 3 H -0.028455 0.386605 0.450685 -0.013464 -0.020654 -0.000478 4 H -0.028458 0.386609 -0.013464 0.450682 -0.020659 0.001972 5 H -0.038583 0.376296 -0.020654 -0.020659 0.504010 -0.003577 6 C 0.261869 -0.028369 -0.000478 0.001972 -0.003577 5.142903 7 H -0.038582 -0.003578 -0.000382 -0.000046 0.003425 0.376297 8 H -0.028459 0.001972 0.000019 -0.000041 -0.000046 0.386607 9 H -0.028457 -0.000477 0.001399 0.000019 -0.000382 0.386610 10 C 0.261907 -0.028371 0.001972 -0.000477 -0.003578 -0.028368 11 H -0.028456 -0.000477 0.000019 0.001398 -0.000382 0.001972 12 H -0.028461 0.001972 -0.000041 0.000019 -0.000046 -0.000477 13 H -0.038583 -0.003578 -0.000046 -0.000382 0.003426 -0.003579 7 8 9 10 11 12 1 S -0.038582 -0.028459 -0.028457 0.261907 -0.028456 -0.028461 2 C -0.003578 0.001972 -0.000477 -0.028371 -0.000477 0.001972 3 H -0.000382 0.000019 0.001399 0.001972 0.000019 -0.000041 4 H -0.000046 -0.000041 0.000019 -0.000477 0.001398 0.000019 5 H 0.003425 -0.000046 -0.000382 -0.003578 -0.000382 -0.000046 6 C 0.376297 0.386607 0.386610 -0.028368 0.001972 -0.000477 7 H 0.504029 -0.020658 -0.020658 -0.003578 -0.000046 -0.000382 8 H -0.020658 0.450699 -0.013466 -0.000477 0.000019 0.001398 9 H -0.020658 -0.013466 0.450693 0.001972 -0.000041 0.000019 10 C -0.003578 -0.000477 0.001972 5.142904 0.386606 0.386612 11 H -0.000046 0.000019 -0.000041 0.386606 0.450687 -0.013465 12 H -0.000382 0.001398 0.000019 0.386612 -0.013465 0.450683 13 H 0.003425 -0.000382 -0.000046 0.376292 -0.020658 -0.020655 13 1 S -0.038583 2 C -0.003578 3 H -0.000046 4 H -0.000382 5 H 0.003426 6 C -0.003579 7 H 0.003425 8 H -0.000382 9 H -0.000046 10 C 0.376292 11 H -0.020658 12 H -0.020655 13 H 0.504015 Mulliken atomic charges: 1 1 S 0.541047 2 C -0.493422 3 H 0.222822 4 H 0.222829 5 H 0.200750 6 C -0.493380 7 H 0.200734 8 H 0.222816 9 H 0.222817 10 C -0.493413 11 H 0.222824 12 H 0.222825 13 H 0.200751 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541047 2 C 0.152979 6 C 0.152986 10 C 0.152987 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1793 Y= 0.5722 Z= 0.8481 Tot= 1.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1480 YY= -24.7460 ZZ= -28.1926 XY= -0.9026 XZ= -1.3380 YZ= -4.2694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8809 YY= 0.2829 ZZ= -3.1638 XY= -0.9026 XZ= -1.3380 YZ= -4.2694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1020 YYY= 0.8381 ZZZ= 1.4096 XYY= 2.5752 XXY= -2.5202 XXZ= 1.3735 XZZ= 1.1336 YZZ= 3.6195 YYZ= 0.0880 XYZ= -0.4468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.8625 YYYY= -161.2769 ZZZZ= -117.6353 XXXY= 3.1402 XXXZ= 6.1993 YYYX= 7.8389 YYYZ= 25.3807 ZZZX= 10.2824 ZZZY= 32.8052 XXYY= -60.1883 XXZZ= -51.2050 YYZZ= -43.1269 XXYZ= 7.0008 YYXZ= 3.9477 ZZXY= 2.8066 N-N= 1.881663192341D+02 E-N=-1.588157622687D+03 KE= 5.154979641028D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.019168290 0.027139848 -0.046969277 2 6 -0.008965027 -0.012622272 0.012669016 3 1 0.015373303 -0.001042371 -0.004787607 4 1 -0.006101346 0.014153894 -0.004797799 5 1 -0.003990493 -0.005690756 0.015906435 6 6 -0.008884439 -0.004722335 0.017323406 7 1 -0.004049493 -0.010856419 0.012839802 8 1 -0.006099229 -0.002919419 -0.014650230 9 1 0.015371896 0.004671358 -0.001498617 10 6 -0.001368429 -0.009976388 0.017289135 11 1 -0.000710800 0.016044436 -0.001495641 12 1 -0.000717892 -0.006720289 -0.014661065 13 1 -0.009026341 -0.007459287 0.012832441 ------------------------------------------------------------------- Cartesian Forces: Max 0.046969277 RMS 0.013374887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017010057 RMS 0.008533429 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=-1.91261776D-02 EMin= 6.34863044D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04495415 RMS(Int)= 0.00472060 Iteration 2 RMS(Cart)= 0.00759625 RMS(Int)= 0.00259830 Iteration 3 RMS(Cart)= 0.00001128 RMS(Int)= 0.00259824 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00259824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03983 0.03983 3.40354 R2 3.36371 0.01181 0.00000 0.03981 0.03981 3.40353 R3 3.36371 0.01183 0.00000 0.03988 0.03988 3.40360 R4 2.02201 0.01538 0.00000 0.03929 0.03929 2.06129 R5 2.02201 0.01538 0.00000 0.03928 0.03928 2.06129 R6 2.02201 0.01700 0.00000 0.04342 0.04342 2.06543 R7 2.02201 0.01695 0.00000 0.04330 0.04330 2.06531 R8 2.02201 0.01538 0.00000 0.03928 0.03928 2.06129 R9 2.02201 0.01537 0.00000 0.03926 0.03926 2.06127 R10 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R11 2.02201 0.01537 0.00000 0.03927 0.03927 2.06128 R12 2.02201 0.01701 0.00000 0.04346 0.04346 2.06546 A1 1.91063 -0.00364 0.00000 -0.07255 -0.08197 1.82866 A2 1.91063 -0.00355 0.00000 -0.07207 -0.08152 1.82911 A3 1.91063 -0.00364 0.00000 -0.07258 -0.08200 1.82863 A4 1.91063 -0.00714 0.00000 -0.04371 -0.04434 1.86630 A5 1.91063 -0.00712 0.00000 -0.04353 -0.04416 1.86648 A6 1.91063 0.00836 0.00000 0.05431 0.05468 1.96531 A7 1.91063 0.00338 0.00000 0.00362 0.00170 1.91233 A8 1.91063 0.00125 0.00000 0.01451 0.01489 1.92553 A9 1.91063 0.00127 0.00000 0.01481 0.01518 1.92582 A10 1.91063 0.00824 0.00000 0.05358 0.05394 1.96457 A11 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A12 1.91063 -0.00710 0.00000 -0.04341 -0.04403 1.86660 A13 1.91063 0.00129 0.00000 0.01474 0.01511 1.92574 A14 1.91063 0.00131 0.00000 0.01492 0.01529 1.92592 A15 1.91063 0.00338 0.00000 0.00372 0.00182 1.91246 A16 1.91063 -0.00714 0.00000 -0.04366 -0.04429 1.86634 A17 1.91063 -0.00713 0.00000 -0.04367 -0.04429 1.86634 A18 1.91063 0.00843 0.00000 0.05469 0.05506 1.96570 A19 1.91063 0.00338 0.00000 0.00358 0.00166 1.91230 A20 1.91063 0.00125 0.00000 0.01464 0.01502 1.92565 A21 1.91063 0.00122 0.00000 0.01442 0.01480 1.92543 D1 1.04700 0.00673 0.00000 0.11354 0.11088 1.15788 D2 3.14140 0.00213 0.00000 0.06454 0.06383 -3.07795 D3 -1.04739 0.00445 0.00000 0.08928 0.08759 -0.95980 D4 3.14140 -0.00213 0.00000 -0.06391 -0.06320 3.07819 D5 -1.04739 -0.00672 0.00000 -0.11291 -0.11025 -1.15764 D6 1.04700 -0.00440 0.00000 -0.08818 -0.08649 0.96052 D7 1.04717 -0.00439 0.00000 -0.08834 -0.08663 0.96054 D8 3.14157 -0.00212 0.00000 -0.06415 -0.06341 3.07816 D9 -1.04722 -0.00669 0.00000 -0.11283 -0.11016 -1.15738 D10 -1.04722 0.00441 0.00000 0.08881 0.08710 -0.96012 D11 1.04717 0.00668 0.00000 0.11300 0.11032 1.15750 D12 3.14157 0.00212 0.00000 0.06431 0.06357 -3.07804 D13 1.04718 0.00672 0.00000 0.11260 0.10993 1.15711 D14 3.14157 0.00211 0.00000 0.06351 0.06280 -3.07881 D15 -1.04722 0.00440 0.00000 0.08792 0.08623 -0.96099 D16 3.14157 -0.00214 0.00000 -0.06483 -0.06413 3.07745 D17 -1.04722 -0.00674 0.00000 -0.11393 -0.11126 -1.15847 D18 1.04718 -0.00445 0.00000 -0.08952 -0.08783 0.95935 Item Value Threshold Converged? Maximum Force 0.017010 0.000450 NO RMS Force 0.008533 0.000300 NO Maximum Displacement 0.191165 0.001800 NO RMS Displacement 0.050355 0.001200 NO Predicted change in Energy=-1.092425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.286596 0.533940 -0.101160 2 6 0 0.247795 1.289201 1.444119 3 1 0 1.338564 1.288286 1.437598 4 1 0 -0.116729 2.317261 1.438170 5 1 0 -0.127036 0.758269 2.322873 6 6 0 0.247473 -1.182026 0.017492 7 1 0 -0.128316 -1.676945 0.916547 8 1 0 -0.117071 -1.690860 -0.875822 9 1 0 1.338234 -1.176429 0.015442 10 6 0 -2.082493 0.465222 0.017227 11 1 0 -2.440647 1.495516 0.015611 12 1 0 -2.440423 -0.047353 -0.876619 13 1 0 -2.425095 -0.054524 0.915630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801077 0.000000 3 H 2.361771 1.090790 0.000000 4 H 2.361912 1.090789 1.782321 0.000000 5 H 2.439615 1.092976 1.792377 1.792557 0.000000 6 C 1.801069 2.853459 3.051167 3.794204 3.036410 7 H 2.439015 3.036086 3.349004 4.028140 2.812121 8 H 2.361900 3.794208 4.043030 4.628130 4.028645 9 H 2.361998 3.051149 2.845584 4.043136 3.348778 10 C 1.801106 2.853980 3.794538 3.051780 3.037382 11 H 2.361821 3.051380 4.043195 2.845968 3.349595 12 H 2.361823 3.794564 4.628204 4.043415 4.029582 13 H 2.439945 3.037967 4.029978 3.350667 2.814612 6 7 8 9 10 6 C 0.000000 7 H 1.092914 0.000000 8 H 1.090786 1.792458 0.000000 9 H 1.090778 1.792562 1.782387 0.000000 10 C 2.853448 3.035862 3.051082 3.794258 0.000000 11 H 3.794104 4.027787 4.043098 4.628092 1.090772 12 H 3.051509 3.349157 2.845888 4.043370 1.090782 13 H 3.036533 2.812018 3.348711 4.028854 1.092996 11 12 13 11 H 0.000000 12 H 1.782278 0.000000 13 H 1.792457 1.792328 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000031 0.000131 -0.481775 2 6 0 1.421183 0.833571 0.245950 3 1 0 2.311884 0.322984 -0.122525 4 1 0 1.410196 1.860393 -0.121932 5 1 0 1.401259 0.821253 1.338674 6 6 0 0.011539 -1.647383 0.245834 7 1 0 0.011124 -1.623240 1.338481 8 1 0 -0.876042 -2.163623 -0.122281 9 1 0 0.906302 -2.151220 -0.122057 10 6 0 -1.432727 0.813565 0.245900 11 1 0 -1.435703 1.840552 -0.121620 12 1 0 -2.316209 0.290964 -0.123090 13 1 0 -1.413283 0.801323 1.338654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9969021 5.9943890 3.6451638 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9317453812 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682319114 A.U. after 13 cycles Convg = 0.2984D-08 -V/T = 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003396983 0.004785729 -0.008332729 2 6 0.000610238 0.000830298 0.007664987 3 1 0.000803832 0.000932169 -0.000140438 4 1 0.000615196 0.001082428 -0.000118284 5 1 -0.000780517 -0.001098784 -0.001709645 6 6 0.000541251 -0.007004835 0.003107653 7 1 -0.000768121 0.002040335 0.000091299 8 1 0.000624513 -0.000442556 -0.000998568 9 1 0.000816091 -0.000366472 -0.000869759 10 6 -0.006869271 -0.001787044 0.003096072 11 1 -0.000625703 0.000656860 -0.000883256 12 1 -0.000586364 0.000437048 -0.001005112 13 1 0.002221872 -0.000065176 0.000097778 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332729 RMS 0.002803447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005989611 RMS 0.001880997 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 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 5.0454D-01 1.3569D+00 Trust test= 9.94D-01 RLast= 4.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04165 0.07220 Eigenvalues --- 0.07223 0.07228 0.07906 0.07906 0.07972 Eigenvalues --- 0.14276 0.14283 0.15814 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18005 0.25671 0.27758 0.27758 0.37021 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38518 RFO step: Lambda=-1.09580116D-03 EMin= 6.34863076D-03 Quartic linear search produced a step of 0.10753. Iteration 1 RMS(Cart)= 0.02914763 RMS(Int)= 0.00088406 Iteration 2 RMS(Cart)= 0.00112484 RMS(Int)= 0.00055339 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00055339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40354 0.00599 0.00428 0.02119 0.02548 3.42902 R2 3.40353 0.00595 0.00428 0.02103 0.02531 3.42884 R3 3.40360 0.00596 0.00429 0.02107 0.02535 3.42895 R4 2.06129 0.00080 0.00422 0.00005 0.00427 2.06557 R5 2.06129 0.00082 0.00422 0.00008 0.00431 2.06560 R6 2.06543 -0.00057 0.00467 -0.00425 0.00041 2.06584 R7 2.06531 -0.00058 0.00466 -0.00428 0.00038 2.06568 R8 2.06129 0.00082 0.00422 0.00008 0.00431 2.06559 R9 2.06127 0.00082 0.00422 0.00009 0.00431 2.06558 R10 2.06126 0.00083 0.00422 0.00012 0.00434 2.06560 R11 2.06128 0.00081 0.00422 0.00007 0.00429 2.06557 R12 2.06546 -0.00058 0.00467 -0.00429 0.00038 2.06585 A1 1.82866 -0.00111 -0.00881 -0.01800 -0.02885 1.79981 A2 1.82911 -0.00106 -0.00877 -0.01766 -0.02847 1.80065 A3 1.82863 -0.00112 -0.00882 -0.01807 -0.02892 1.79971 A4 1.86630 0.00085 -0.00477 0.00876 0.00393 1.87023 A5 1.86648 0.00089 -0.00475 0.00906 0.00425 1.87072 A6 1.96531 -0.00321 0.00588 -0.02558 -0.01965 1.94566 A7 1.91233 -0.00085 0.00018 -0.00598 -0.00600 1.90633 A8 1.92553 0.00116 0.00160 0.00697 0.00862 1.93414 A9 1.92582 0.00114 0.00163 0.00689 0.00858 1.93439 A10 1.96457 -0.00322 0.00580 -0.02561 -0.01976 1.94481 A11 1.86647 0.00090 -0.00475 0.00914 0.00433 1.87080 A12 1.86660 0.00088 -0.00473 0.00894 0.00414 1.87074 A13 1.92574 0.00114 0.00162 0.00694 0.00862 1.93436 A14 1.92592 0.00114 0.00164 0.00678 0.00848 1.93440 A15 1.91246 -0.00086 0.00020 -0.00606 -0.00607 1.90639 A16 1.86634 0.00091 -0.00476 0.00926 0.00444 1.87078 A17 1.86634 0.00085 -0.00476 0.00871 0.00388 1.87022 A18 1.96570 -0.00328 0.00592 -0.02611 -0.02015 1.94555 A19 1.91230 -0.00085 0.00018 -0.00592 -0.00595 1.90635 A20 1.92565 0.00117 0.00161 0.00713 0.00880 1.93445 A21 1.92543 0.00118 0.00159 0.00706 0.00869 1.93412 D1 1.15788 0.00108 0.01192 0.01549 0.02691 1.18479 D2 -3.07795 0.00097 0.00686 0.01748 0.02405 -3.05390 D3 -0.95980 0.00103 0.00942 0.01653 0.02556 -0.93424 D4 3.07819 -0.00097 -0.00680 -0.01785 -0.02436 3.05383 D5 -1.15764 -0.00109 -0.01186 -0.01587 -0.02722 -1.18486 D6 0.96052 -0.00103 -0.00930 -0.01681 -0.02571 0.93480 D7 0.96054 -0.00101 -0.00932 -0.01649 -0.02540 0.93513 D8 3.07816 -0.00095 -0.00682 -0.01734 -0.02386 3.05429 D9 -1.15738 -0.00106 -0.01185 -0.01531 -0.02665 -1.18403 D10 -0.96012 0.00100 0.00937 0.01654 0.02551 -0.93461 D11 1.15750 0.00107 0.01186 0.01569 0.02705 1.18454 D12 -3.07804 0.00096 0.00684 0.01772 0.02426 -3.05378 D13 1.15711 0.00108 0.01182 0.01589 0.02721 1.18432 D14 -3.07881 0.00098 0.00675 0.01802 0.02448 -3.05433 D15 -0.96099 0.00101 0.00927 0.01672 0.02560 -0.93539 D16 3.07745 -0.00097 -0.00690 -0.01740 -0.02401 3.05344 D17 -1.15847 -0.00107 -0.01196 -0.01528 -0.02673 -1.18521 D18 0.95935 -0.00104 -0.00944 -0.01657 -0.02562 0.93373 Item Value Threshold Converged? Maximum Force 0.005990 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.100579 0.001800 NO RMS Displacement 0.029755 0.001200 NO Predicted change in Energy=-6.818170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.270654 0.556848 -0.140465 2 6 0 0.245722 1.286053 1.438850 3 1 0 1.338703 1.288067 1.451010 4 1 0 -0.116267 2.317357 1.452081 5 1 0 -0.151241 0.723757 2.288155 6 6 0 0.244997 -1.175608 0.017574 7 1 0 -0.153065 -1.629225 0.928987 8 1 0 -0.117050 -1.702562 -0.869011 9 1 0 1.337972 -1.188098 0.022482 10 6 0 -2.075988 0.465135 0.017173 11 1 0 -2.452336 1.491359 0.022186 12 1 0 -2.451262 -0.051531 -0.869952 13 1 0 -2.371871 -0.061994 0.928037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814559 0.000000 3 H 2.378551 1.093051 0.000000 4 H 2.378956 1.093068 1.782239 0.000000 5 H 2.437276 1.093195 1.799776 1.799946 0.000000 6 C 1.814462 2.842500 3.052970 3.793300 2.986658 7 H 2.436487 2.986275 3.317902 3.981267 2.717326 8 H 2.378929 3.793369 4.055315 4.641898 3.981945 9 H 2.378879 3.052955 2.858686 4.055463 3.317562 10 C 1.814522 2.843485 3.793839 3.054535 2.988125 11 H 2.378971 3.054276 4.056457 2.860784 3.319468 12 H 2.378514 3.793866 4.641683 4.056559 3.983065 13 H 2.437166 2.988303 3.983030 3.320193 2.720023 6 7 8 9 10 6 C 0.000000 7 H 1.093113 0.000000 8 H 1.093065 1.799854 0.000000 9 H 1.093057 1.799871 1.782280 0.000000 10 C 2.842359 2.985864 3.053141 3.793195 0.000000 11 H 3.793196 3.980826 4.055727 4.641758 1.093068 12 H 3.053041 3.317681 2.859099 4.055430 1.093054 13 H 2.986147 2.716489 3.317388 3.981341 1.093199 11 12 13 11 H 0.000000 12 H 1.782252 0.000000 13 H 1.799985 1.799771 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000035 0.000286 -0.512417 2 6 0 1.466399 0.737582 0.261399 3 1 0 2.334818 0.176954 -0.093993 4 1 0 1.534356 1.769322 -0.093132 5 1 0 1.402582 0.704732 1.352236 6 6 0 -0.094031 -1.638309 0.261166 7 1 0 -0.090177 -1.565847 1.351868 8 1 0 -1.013595 -2.110776 -0.093755 9 1 0 0.765771 -2.212644 -0.093311 10 6 0 -1.372424 0.900335 0.261378 11 1 0 -1.321729 1.933229 -0.092683 12 1 0 -2.299236 0.442961 -0.094423 13 1 0 -1.313014 0.859845 1.352211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9431819 5.9385545 3.6733792 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3274559496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683154723 A.U. after 11 cycles Convg = 0.2637D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000553645 0.000695364 -0.001303362 2 6 0.001342966 0.001989587 0.003161942 3 1 -0.000795334 0.000124182 0.000013991 4 1 0.000376494 -0.000740758 0.000007017 5 1 -0.000108913 -0.000142172 -0.001555603 6 6 0.001394448 -0.003614713 -0.000107537 7 1 -0.000077032 0.001313463 -0.000632715 8 1 0.000356625 0.000372907 0.000641429 9 1 -0.000810733 -0.000076971 -0.000094024 10 6 -0.003961010 0.000030658 -0.000100113 11 1 0.000216951 -0.000788553 -0.000075504 12 1 0.000198430 0.000470334 0.000633351 13 1 0.001313463 0.000366673 -0.000588873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003961010 RMS 0.001238134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002187394 RMS 0.000805518 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= -8.36D-04 DEPred=-6.82D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0422D-01 Trust test= 1.23D+00 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04274 0.07334 Eigenvalues --- 0.07335 0.07339 0.07893 0.07895 0.08132 Eigenvalues --- 0.13710 0.13721 0.14643 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16767 0.23642 0.27758 0.27758 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37272 0.40321 RFO step: Lambda=-9.40752284D-05 EMin= 6.34859736D-03 Quartic linear search produced a step of 0.33049. Iteration 1 RMS(Cart)= 0.01128834 RMS(Int)= 0.00015238 Iteration 2 RMS(Cart)= 0.00011967 RMS(Int)= 0.00010426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42902 0.00215 0.00842 0.00404 0.01246 3.44147 R2 3.42884 0.00215 0.00836 0.00409 0.01245 3.44129 R3 3.42895 0.00219 0.00838 0.00424 0.01262 3.44157 R4 2.06557 -0.00079 0.00141 -0.00289 -0.00147 2.06409 R5 2.06560 -0.00083 0.00142 -0.00301 -0.00159 2.06401 R6 2.06584 -0.00109 0.00014 -0.00275 -0.00262 2.06322 R7 2.06568 -0.00104 0.00012 -0.00257 -0.00244 2.06324 R8 2.06559 -0.00082 0.00142 -0.00298 -0.00155 2.06404 R9 2.06558 -0.00081 0.00142 -0.00296 -0.00154 2.06404 R10 2.06560 -0.00081 0.00143 -0.00296 -0.00153 2.06407 R11 2.06557 -0.00080 0.00142 -0.00292 -0.00150 2.06407 R12 2.06585 -0.00103 0.00013 -0.00254 -0.00242 2.06343 A1 1.79981 -0.00008 -0.00954 0.00305 -0.00687 1.79294 A2 1.80065 -0.00018 -0.00941 0.00202 -0.00777 1.79288 A3 1.79971 -0.00010 -0.00956 0.00288 -0.00706 1.79265 A4 1.87023 0.00041 0.00130 0.00146 0.00275 1.87298 A5 1.87072 0.00039 0.00140 0.00113 0.00252 1.87325 A6 1.94566 -0.00179 -0.00649 -0.00836 -0.01486 1.93080 A7 1.90633 -0.00008 -0.00198 0.00293 0.00094 1.90727 A8 1.93414 0.00054 0.00285 0.00153 0.00437 1.93852 A9 1.93439 0.00054 0.00283 0.00146 0.00429 1.93868 A10 1.94481 -0.00163 -0.00653 -0.00704 -0.01357 1.93124 A11 1.87080 0.00033 0.00143 0.00055 0.00197 1.87277 A12 1.87074 0.00040 0.00137 0.00136 0.00273 1.87347 A13 1.93436 0.00049 0.00285 0.00108 0.00393 1.93828 A14 1.93440 0.00048 0.00280 0.00130 0.00410 1.93850 A15 1.90639 -0.00007 -0.00201 0.00287 0.00085 1.90724 A16 1.87078 0.00034 0.00147 0.00065 0.00211 1.87290 A17 1.87022 0.00039 0.00128 0.00132 0.00259 1.87281 A18 1.94555 -0.00170 -0.00666 -0.00745 -0.01411 1.93144 A19 1.90635 -0.00007 -0.00197 0.00284 0.00087 1.90722 A20 1.93445 0.00051 0.00291 0.00116 0.00406 1.93851 A21 1.93412 0.00053 0.00287 0.00160 0.00447 1.93860 D1 1.18479 -0.00007 0.00889 -0.00534 0.00348 1.18827 D2 -3.05390 0.00025 0.00795 -0.00062 0.00726 -3.04664 D3 -0.93424 0.00008 0.00845 -0.00313 0.00524 -0.92900 D4 3.05383 -0.00025 -0.00805 -0.00063 -0.00861 3.04522 D5 -1.18486 0.00006 -0.00900 0.00408 -0.00483 -1.18969 D6 0.93480 -0.00010 -0.00850 0.00157 -0.00685 0.92795 D7 0.93513 -0.00011 -0.00840 0.00184 -0.00648 0.92866 D8 3.05429 -0.00028 -0.00789 -0.00071 -0.00852 3.04577 D9 -1.18403 0.00001 -0.00881 0.00360 -0.00513 -1.18916 D10 -0.93461 0.00014 0.00843 -0.00220 0.00615 -0.92847 D11 1.18454 -0.00003 0.00894 -0.00475 0.00411 1.18865 D12 -3.05378 0.00026 0.00802 -0.00045 0.00749 -3.04629 D13 1.18432 -0.00007 0.00899 -0.00465 0.00427 1.18858 D14 -3.05433 0.00022 0.00809 -0.00034 0.00767 -3.04665 D15 -0.93539 0.00010 0.00846 -0.00200 0.00638 -0.92901 D16 3.05344 -0.00024 -0.00794 0.00018 -0.00768 3.04576 D17 -1.18521 0.00005 -0.00884 0.00449 -0.00427 -1.18948 D18 0.93373 -0.00007 -0.00847 0.00283 -0.00556 0.92817 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.039946 0.001800 NO RMS Displacement 0.011319 0.001200 NO Predicted change in Energy=-1.034216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.265748 0.563247 -0.151966 2 6 0 0.246356 1.287696 1.438477 3 1 0 1.338441 1.288637 1.458626 4 1 0 -0.115569 2.318029 1.458216 5 1 0 -0.161091 0.712351 2.272152 6 6 0 0.246326 -1.176230 0.016062 7 1 0 -0.160624 -1.610750 0.931296 8 1 0 -0.116590 -1.708347 -0.866060 9 1 0 1.338379 -1.194775 0.024447 10 6 0 -2.076563 0.465940 0.016096 11 1 0 -2.457582 1.489551 0.024979 12 1 0 -2.457343 -0.052885 -0.866432 13 1 0 -2.350733 -0.062909 0.931213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821150 0.000000 3 H 2.386131 1.092271 0.000000 4 H 2.386315 1.092229 1.781514 0.000000 5 H 2.430954 1.091810 1.800702 1.800768 0.000000 6 C 1.821052 2.845030 3.057658 3.797448 2.970298 7 H 2.431207 2.970497 3.306315 3.964212 2.682293 8 H 2.385857 3.797221 4.062412 4.649081 3.963601 9 H 2.386416 3.058538 2.867787 4.063181 3.307222 10 C 1.821199 2.845066 3.797365 3.058666 2.969771 11 H 2.386103 3.057777 4.062697 2.868025 3.305707 12 H 2.386036 3.797334 4.649037 4.063142 3.963467 13 H 2.431565 2.970912 3.964195 3.307953 2.682103 6 7 8 9 10 6 C 0.000000 7 H 1.091819 0.000000 8 H 1.092243 1.800542 0.000000 9 H 1.092243 1.800672 1.781486 0.000000 10 C 2.844738 2.970026 3.057322 3.797350 0.000000 11 H 3.797050 3.963495 4.062111 4.649186 1.092261 12 H 3.057862 3.306612 2.866998 4.062644 1.092258 13 H 2.970134 2.681863 3.305912 3.963949 1.091920 11 12 13 11 H 0.000000 12 H 1.781494 0.000000 13 H 1.800780 1.800831 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000108 -0.000046 -0.521126 2 6 0 1.641833 0.051076 0.265458 3 1 0 2.196333 -0.823313 -0.082435 4 1 0 2.141682 0.957362 -0.083484 5 1 0 1.547413 0.048726 1.353175 6 6 0 -0.776730 -1.447172 0.265372 7 1 0 -0.732521 -1.364283 1.353143 8 1 0 -1.810968 -1.490190 -0.083190 9 1 0 -0.241669 -2.333394 -0.082931 10 6 0 -0.865172 1.396190 0.265371 11 1 0 -0.385426 2.313568 -0.082904 12 1 0 -1.899894 1.375429 -0.083835 13 1 0 -0.816271 1.316272 1.353264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9144057 5.9131576 3.6716455 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0216509922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683271924 A.U. after 12 cycles Convg = 0.9721D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000098567 0.000175215 -0.000149035 2 6 0.000534950 0.000634594 0.000630059 3 1 -0.000404679 -0.000130617 -0.000051000 4 1 -0.000031885 -0.000420503 -0.000076233 5 1 0.000065729 0.000117324 -0.000266260 6 6 0.000473878 -0.001036334 -0.000301660 7 1 0.000045825 0.000219704 -0.000190414 8 1 0.000014089 0.000253825 0.000321872 9 1 -0.000398293 0.000162846 0.000093407 10 6 -0.001084475 0.000172625 -0.000240473 11 1 0.000257438 -0.000345685 0.000105420 12 1 0.000234229 0.000076263 0.000340831 13 1 0.000194627 0.000120743 -0.000216515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084475 RMS 0.000364432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000415374 RMS 0.000197347 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-04 DEPred=-1.03D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 4.61D-02 DXNew= 8.4853D-01 1.3822D-01 Trust test= 1.13D+00 RLast= 4.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04327 0.07426 Eigenvalues --- 0.07428 0.07430 0.07882 0.07884 0.07977 Eigenvalues --- 0.13411 0.13583 0.13638 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.17651 0.22782 0.27758 0.27761 0.37123 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.12630031D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13428 -0.13428 Iteration 1 RMS(Cart)= 0.00118619 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44147 0.00034 0.00167 0.00045 0.00212 3.44359 R2 3.44129 0.00042 0.00167 0.00074 0.00241 3.44370 R3 3.44157 0.00038 0.00169 0.00058 0.00228 3.44384 R4 2.06409 -0.00041 -0.00020 -0.00095 -0.00115 2.06295 R5 2.06401 -0.00039 -0.00021 -0.00088 -0.00109 2.06292 R6 2.06322 -0.00028 -0.00035 -0.00050 -0.00085 2.06237 R7 2.06324 -0.00026 -0.00033 -0.00046 -0.00078 2.06246 R8 2.06404 -0.00039 -0.00021 -0.00089 -0.00109 2.06295 R9 2.06404 -0.00040 -0.00021 -0.00092 -0.00112 2.06292 R10 2.06407 -0.00041 -0.00020 -0.00095 -0.00116 2.06292 R11 2.06407 -0.00039 -0.00020 -0.00089 -0.00109 2.06297 R12 2.06343 -0.00030 -0.00032 -0.00055 -0.00088 2.06255 A1 1.79294 0.00006 -0.00092 0.00113 0.00020 1.79314 A2 1.79288 0.00001 -0.00104 0.00084 -0.00021 1.79266 A3 1.79265 0.00003 -0.00095 0.00090 -0.00005 1.79260 A4 1.87298 -0.00006 0.00037 -0.00058 -0.00022 1.87276 A5 1.87325 -0.00016 0.00034 -0.00134 -0.00100 1.87224 A6 1.93080 -0.00010 -0.00200 0.00052 -0.00148 1.92932 A7 1.90727 0.00019 0.00013 0.00174 0.00187 1.90914 A8 1.93852 0.00006 0.00059 -0.00004 0.00055 1.93907 A9 1.93868 0.00006 0.00058 -0.00033 0.00024 1.93893 A10 1.93124 -0.00017 -0.00182 -0.00016 -0.00199 1.92925 A11 1.87277 -0.00007 0.00026 -0.00053 -0.00026 1.87250 A12 1.87347 -0.00016 0.00037 -0.00138 -0.00102 1.87246 A13 1.93828 0.00009 0.00053 0.00024 0.00076 1.93905 A14 1.93850 0.00010 0.00055 0.00004 0.00058 1.93908 A15 1.90724 0.00020 0.00011 0.00175 0.00187 1.90911 A16 1.87290 -0.00011 0.00028 -0.00087 -0.00059 1.87230 A17 1.87281 -0.00008 0.00035 -0.00076 -0.00042 1.87240 A18 1.93144 -0.00017 -0.00190 -0.00013 -0.00203 1.92941 A19 1.90722 0.00019 0.00012 0.00179 0.00190 1.90912 A20 1.93851 0.00009 0.00055 0.00003 0.00057 1.93908 A21 1.93860 0.00008 0.00060 -0.00008 0.00052 1.93912 D1 1.18827 -0.00007 0.00047 -0.00082 -0.00036 1.18791 D2 -3.04664 0.00004 0.00097 0.00022 0.00119 -3.04545 D3 -0.92900 -0.00005 0.00070 -0.00072 -0.00001 -0.92902 D4 3.04522 -0.00002 -0.00116 0.00074 -0.00042 3.04481 D5 -1.18969 0.00010 -0.00065 0.00178 0.00113 -1.18856 D6 0.92795 0.00001 -0.00092 0.00084 -0.00008 0.92788 D7 0.92866 0.00002 -0.00087 0.00223 0.00136 0.93002 D8 3.04577 -0.00002 -0.00114 0.00209 0.00095 3.04672 D9 -1.18916 0.00010 -0.00069 0.00316 0.00247 -1.18669 D10 -0.92847 -0.00003 0.00083 0.00072 0.00154 -0.92692 D11 1.18865 -0.00006 0.00055 0.00058 0.00113 1.18978 D12 -3.04629 0.00005 0.00101 0.00165 0.00265 -3.04363 D13 1.18858 -0.00011 0.00057 -0.00207 -0.00150 1.18709 D14 -3.04665 0.00002 0.00103 -0.00082 0.00021 -3.04645 D15 -0.92901 -0.00004 0.00086 -0.00147 -0.00062 -0.92963 D16 3.04576 -0.00003 -0.00103 -0.00034 -0.00136 3.04440 D17 -1.18948 0.00010 -0.00057 0.00091 0.00034 -1.18914 D18 0.92817 0.00004 -0.00075 0.00026 -0.00048 0.92768 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000197 0.000300 YES Maximum Displacement 0.003599 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-4.656247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.265505 0.563334 -0.152536 2 6 0 0.246962 1.288448 1.438772 3 1 0 1.338442 1.288876 1.458854 4 1 0 -0.116196 2.317747 1.457855 5 1 0 -0.161084 0.712508 2.271152 6 6 0 0.246670 -1.177440 0.015559 7 1 0 -0.162247 -1.610259 0.930228 8 1 0 -0.115440 -1.708757 -0.866660 9 1 0 1.338128 -1.194795 0.026352 10 6 0 -2.077492 0.466177 0.016040 11 1 0 -2.457445 1.489517 0.026328 12 1 0 -2.457870 -0.052706 -0.865910 13 1 0 -2.349263 -0.063094 0.931074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822271 0.000000 3 H 2.386553 1.091664 0.000000 4 H 2.386130 1.091653 1.781726 0.000000 5 H 2.430518 1.091359 1.800168 1.800072 0.000000 6 C 1.822326 2.847128 3.059049 3.798450 2.970836 7 H 2.430545 2.971291 3.307038 3.963552 2.682037 8 H 2.386397 3.798629 4.062954 4.649312 3.963643 9 H 2.386348 3.058115 2.867174 4.062292 3.305233 10 C 1.822404 2.846644 3.798309 3.058402 2.969651 11 H 2.386296 3.057654 4.062161 2.866476 3.303975 12 H 2.386394 3.798206 4.649339 4.062311 3.962566 13 H 2.430777 2.970658 3.963022 3.306432 2.680577 6 7 8 9 10 6 C 0.000000 7 H 1.091405 0.000000 8 H 1.091664 1.800193 0.000000 9 H 1.091649 1.800202 1.781709 0.000000 10 C 2.846613 2.969089 3.059272 3.798078 0.000000 11 H 3.798028 3.961512 4.063418 4.648861 1.091648 12 H 3.058848 3.304840 2.868707 4.063262 1.091679 13 H 2.969648 2.678948 3.306058 3.961834 1.091455 11 12 13 11 H 0.000000 12 H 1.781724 0.000000 13 H 1.800241 1.800293 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000027 -0.000214 -0.521495 2 6 0 1.440210 -0.792027 0.265638 3 1 0 1.472104 -1.826469 -0.081699 4 1 0 2.330496 -0.265152 -0.082929 5 1 0 1.356440 -0.745012 1.352762 6 6 0 -1.406310 -0.850824 0.265620 7 1 0 -1.325044 -0.799473 1.352783 8 1 0 -2.317804 -0.362163 -0.083840 9 1 0 -1.394453 -1.885942 -0.080916 10 6 0 -0.033989 1.643157 0.265482 11 1 0 0.846380 2.187210 -0.081867 12 1 0 -0.934981 2.151257 -0.083536 13 1 0 -0.033040 1.547331 1.352721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9099679 5.9078473 3.6684873 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9662421785 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683277747 A.U. after 10 cycles Convg = 0.4757D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000054808 0.000045063 -0.000124041 2 6 0.000133640 0.000151532 0.000143403 3 1 -0.000044065 -0.000052010 -0.000039520 4 1 -0.000040881 -0.000055355 -0.000028923 5 1 0.000001817 -0.000024439 0.000037528 6 6 0.000107340 -0.000187144 -0.000048182 7 1 0.000003780 -0.000033643 0.000034966 8 1 -0.000054212 0.000070049 0.000048052 9 1 -0.000023349 0.000037139 0.000034560 10 6 -0.000129432 0.000063714 -0.000082627 11 1 0.000030030 -0.000017666 0.000031540 12 1 0.000066368 -0.000024814 0.000051486 13 1 0.000003772 0.000027573 -0.000058242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187144 RMS 0.000071931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120123 RMS 0.000046313 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.82D-06 DEPred=-4.66D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 8.83D-03 DXNew= 8.4853D-01 2.6494D-02 Trust test= 1.25D+00 RLast= 8.83D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00630 0.00635 0.00655 0.04329 0.07328 Eigenvalues --- 0.07446 0.07468 0.07554 0.07888 0.07909 Eigenvalues --- 0.12206 0.13585 0.13981 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16271 Eigenvalues --- 0.17930 0.21553 0.27749 0.27829 0.36229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37377 0.38784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.03797551D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17994 -0.18934 0.00941 Iteration 1 RMS(Cart)= 0.00142162 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44359 0.00012 0.00026 0.00052 0.00078 3.44438 R2 3.44370 0.00011 0.00032 0.00046 0.00078 3.44448 R3 3.44384 0.00003 0.00029 0.00013 0.00042 3.44427 R4 2.06295 -0.00005 -0.00019 -0.00006 -0.00025 2.06270 R5 2.06292 -0.00004 -0.00018 -0.00004 -0.00022 2.06270 R6 2.06237 0.00004 -0.00013 0.00016 0.00003 2.06240 R7 2.06246 0.00004 -0.00012 0.00014 0.00002 2.06248 R8 2.06295 -0.00005 -0.00018 -0.00009 -0.00027 2.06268 R9 2.06292 -0.00002 -0.00019 0.00002 -0.00017 2.06275 R10 2.06292 -0.00003 -0.00019 0.00000 -0.00020 2.06272 R11 2.06297 -0.00005 -0.00018 -0.00009 -0.00027 2.06270 R12 2.06255 -0.00006 -0.00014 -0.00015 -0.00028 2.06227 A1 1.79314 -0.00004 0.00010 -0.00028 -0.00018 1.79296 A2 1.79266 0.00005 0.00004 0.00055 0.00059 1.79325 A3 1.79260 0.00003 0.00006 0.00035 0.00041 1.79301 A4 1.87276 -0.00008 -0.00006 -0.00050 -0.00056 1.87220 A5 1.87224 -0.00006 -0.00020 -0.00023 -0.00044 1.87181 A6 1.92932 0.00003 -0.00013 0.00007 -0.00005 1.92927 A7 1.90914 0.00008 0.00033 0.00045 0.00077 1.90991 A8 1.93907 0.00001 0.00006 0.00002 0.00008 1.93915 A9 1.93893 0.00001 0.00000 0.00016 0.00016 1.93909 A10 1.92925 0.00006 -0.00023 0.00032 0.00009 1.92934 A11 1.87250 -0.00010 -0.00007 -0.00063 -0.00070 1.87180 A12 1.87246 -0.00005 -0.00021 -0.00016 -0.00037 1.87209 A13 1.93905 0.00001 0.00010 0.00001 0.00011 1.93915 A14 1.93908 0.00000 0.00007 -0.00003 0.00004 1.93912 A15 1.90911 0.00008 0.00033 0.00048 0.00080 1.90992 A16 1.87230 0.00000 -0.00013 0.00020 0.00007 1.87237 A17 1.87240 -0.00006 -0.00010 -0.00036 -0.00046 1.87194 A18 1.92941 0.00001 -0.00023 -0.00006 -0.00029 1.92912 A19 1.90912 0.00006 0.00033 0.00046 0.00079 1.90991 A20 1.93908 -0.00001 0.00006 -0.00003 0.00003 1.93911 A21 1.93912 0.00000 0.00005 -0.00019 -0.00014 1.93898 D1 1.18791 -0.00002 -0.00010 0.00177 0.00167 1.18958 D2 -3.04545 0.00000 0.00015 0.00192 0.00206 -3.04339 D3 -0.92902 0.00000 -0.00005 0.00201 0.00196 -0.92706 D4 3.04481 0.00002 0.00001 0.00222 0.00223 3.04704 D5 -1.18856 0.00004 0.00025 0.00237 0.00262 -1.18593 D6 0.92788 0.00004 0.00005 0.00247 0.00252 0.93039 D7 0.93002 0.00002 0.00031 -0.00172 -0.00142 0.92860 D8 3.04672 0.00001 0.00025 -0.00192 -0.00167 3.04505 D9 -1.18669 0.00002 0.00049 -0.00177 -0.00128 -1.18797 D10 -0.92692 -0.00003 0.00022 -0.00233 -0.00211 -0.92904 D11 1.18978 -0.00005 0.00016 -0.00253 -0.00237 1.18741 D12 -3.04363 -0.00003 0.00041 -0.00238 -0.00198 -3.04561 D13 1.18709 0.00000 -0.00031 0.00047 0.00016 1.18725 D14 -3.04645 0.00004 -0.00004 0.00092 0.00089 -3.04556 D15 -0.92963 0.00000 -0.00017 0.00042 0.00025 -0.92938 D16 3.04440 -0.00002 -0.00017 0.00044 0.00027 3.04467 D17 -1.18914 0.00002 0.00010 0.00089 0.00099 -1.18814 D18 0.92768 -0.00002 -0.00003 0.00039 0.00036 0.92804 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003893 0.001800 NO RMS Displacement 0.001422 0.001200 NO Predicted change in Energy=-5.362996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.265589 0.563309 -0.152256 2 6 0 0.247292 1.288406 1.439400 3 1 0 1.338665 1.290129 1.458007 4 1 0 -0.117821 2.316877 1.459117 5 1 0 -0.159024 0.711191 2.271763 6 6 0 0.246798 -1.177829 0.015907 7 1 0 -0.160761 -1.610283 0.931367 8 1 0 -0.117156 -1.708850 -0.865554 9 1 0 1.338184 -1.194862 0.025186 10 6 0 -2.077924 0.466661 0.015278 11 1 0 -2.457638 1.489982 0.025179 12 1 0 -2.457331 -0.052901 -0.866513 13 1 0 -2.350037 -0.062275 0.930226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822685 0.000000 3 H 2.386387 1.091533 0.000000 4 H 2.386075 1.091536 1.782012 0.000000 5 H 2.430862 1.091374 1.800123 1.800089 0.000000 6 C 1.822740 2.847568 3.059843 3.798522 2.970180 7 H 2.430993 2.971027 3.307267 3.962694 2.680653 8 H 2.386113 3.798575 4.063523 4.648717 3.962462 9 H 2.386365 3.058867 2.868476 4.063056 3.304811 10 C 1.822627 2.847809 3.799032 3.057772 2.972153 11 H 2.386480 3.058971 4.062617 2.866125 3.307156 12 H 2.386129 3.798858 4.649377 4.061737 3.964193 13 H 2.430647 2.971483 3.964097 3.304977 2.683003 6 7 8 9 10 6 C 0.000000 7 H 1.091415 0.000000 8 H 1.091521 1.800150 0.000000 9 H 1.091559 1.800159 1.782026 0.000000 10 C 2.847574 2.971268 3.058321 3.798757 0.000000 11 H 3.798852 3.963391 4.062486 4.649372 1.091543 12 H 3.058830 3.306364 2.866808 4.062652 1.091536 13 H 2.970520 2.681279 3.304813 3.962931 1.091305 11 12 13 11 H 0.000000 12 H 1.782023 0.000000 13 H 1.800053 1.799964 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000015 0.000117 -0.521336 2 6 0 1.422724 0.824021 0.265541 3 1 0 2.324365 0.317845 -0.084134 4 1 0 1.429723 1.859005 -0.081174 5 1 0 1.340733 0.774379 1.352698 6 6 0 0.002439 -1.644062 0.265461 7 1 0 0.002547 -1.548370 1.352673 8 1 0 -0.887982 -2.170736 -0.082652 9 1 0 0.894042 -2.168583 -0.082996 10 6 0 -1.425082 0.819850 0.265549 11 1 0 -1.436399 1.854562 -0.081883 12 1 0 -2.325005 0.309900 -0.083078 13 1 0 -1.342268 0.771270 1.352623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076860 5.9066893 3.6667931 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9428690416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683278516 A.U. after 11 cycles Convg = 0.1884D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000084275 -0.000045523 -0.000021901 2 6 -0.000053320 0.000006788 -0.000004151 3 1 0.000019712 -0.000027630 -0.000020992 4 1 0.000002812 0.000044080 0.000016908 5 1 -0.000018090 -0.000011721 0.000044112 6 6 -0.000035955 0.000089179 -0.000007152 7 1 0.000017406 0.000005354 -0.000035753 8 1 -0.000007493 -0.000040511 -0.000029969 9 1 0.000018588 0.000007304 0.000001576 10 6 0.000002055 -0.000014733 0.000008221 11 1 0.000008193 0.000034465 -0.000008641 12 1 0.000007555 -0.000016698 -0.000022389 13 1 -0.000045739 -0.000030354 0.000080131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089179 RMS 0.000033815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090564 RMS 0.000029030 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.69D-07 DEPred=-5.36D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.57D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00584 0.00637 0.00819 0.04169 0.06976 Eigenvalues --- 0.07460 0.07497 0.07662 0.07902 0.08012 Eigenvalues --- 0.11601 0.13642 0.14204 0.15776 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.16715 Eigenvalues --- 0.17629 0.21091 0.27775 0.28429 0.36762 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37374 0.38237 0.40659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.48122431D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73345 0.35003 -0.09669 0.01321 Iteration 1 RMS(Cart)= 0.00081519 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44438 0.00002 -0.00020 0.00033 0.00014 3.44451 R2 3.44448 -0.00006 -0.00017 0.00012 -0.00005 3.44443 R3 3.44427 0.00003 -0.00009 0.00019 0.00011 3.44437 R4 2.06270 0.00002 -0.00001 0.00001 0.00000 2.06269 R5 2.06270 0.00004 -0.00001 0.00005 0.00004 2.06274 R6 2.06240 0.00004 -0.00004 0.00013 0.00009 2.06249 R7 2.06248 -0.00003 -0.00004 -0.00002 -0.00006 2.06242 R8 2.06268 0.00004 0.00000 0.00004 0.00004 2.06271 R9 2.06275 0.00002 -0.00003 0.00003 0.00000 2.06275 R10 2.06272 0.00003 -0.00002 0.00005 0.00002 2.06274 R11 2.06270 0.00002 0.00000 0.00000 0.00000 2.06270 R12 2.06227 0.00009 0.00003 0.00009 0.00012 2.06239 A1 1.79296 0.00003 0.00016 0.00003 0.00018 1.79314 A2 1.79325 -0.00004 -0.00007 0.00002 -0.00005 1.79320 A3 1.79301 0.00001 -0.00002 0.00017 0.00015 1.79316 A4 1.87220 -0.00006 0.00010 -0.00049 -0.00039 1.87181 A5 1.87181 0.00003 0.00000 0.00010 0.00010 1.87190 A6 1.92927 0.00003 0.00009 0.00006 0.00015 1.92941 A7 1.90991 0.00001 -0.00006 0.00020 0.00013 1.91004 A8 1.93915 0.00001 -0.00003 0.00002 -0.00001 1.93913 A9 1.93909 -0.00001 -0.00008 0.00010 0.00002 1.93911 A10 1.92934 0.00000 -0.00001 0.00005 0.00004 1.92937 A11 1.87180 0.00004 0.00014 -0.00005 0.00008 1.87189 A12 1.87209 -0.00001 -0.00002 -0.00009 -0.00011 1.87198 A13 1.93915 -0.00002 -0.00002 -0.00005 -0.00007 1.93908 A14 1.93912 -0.00001 -0.00002 -0.00005 -0.00007 1.93905 A15 1.90992 -0.00001 -0.00007 0.00020 0.00013 1.91005 A16 1.87237 -0.00004 -0.00010 -0.00010 -0.00019 1.87218 A17 1.87194 -0.00003 0.00005 -0.00026 -0.00020 1.87174 A18 1.92912 0.00005 0.00010 0.00013 0.00023 1.92935 A19 1.90991 0.00001 -0.00006 0.00020 0.00013 1.91005 A20 1.93911 0.00000 -0.00002 0.00001 0.00000 1.93911 A21 1.93898 0.00000 0.00002 0.00000 0.00002 1.93900 D1 1.18958 -0.00002 -0.00052 -0.00078 -0.00130 1.18829 D2 -3.04339 -0.00003 -0.00055 -0.00075 -0.00129 -3.04468 D3 -0.92706 -0.00001 -0.00059 -0.00053 -0.00112 -0.92818 D4 3.04704 -0.00001 -0.00052 -0.00058 -0.00109 3.04594 D5 -1.18593 -0.00002 -0.00054 -0.00055 -0.00109 -1.18702 D6 0.93039 0.00000 -0.00059 -0.00033 -0.00092 0.92948 D7 0.92860 -0.00002 0.00058 -0.00078 -0.00021 0.92840 D8 3.04505 -0.00001 0.00064 -0.00085 -0.00022 3.04483 D9 -1.18797 -0.00001 0.00062 -0.00069 -0.00008 -1.18805 D10 -0.92904 0.00001 0.00061 -0.00086 -0.00025 -0.92929 D11 1.18741 0.00001 0.00067 -0.00093 -0.00026 1.18715 D12 -3.04561 0.00002 0.00065 -0.00077 -0.00012 -3.04574 D13 1.18725 0.00001 -0.00022 0.00145 0.00123 1.18847 D14 -3.04556 -0.00001 -0.00032 0.00150 0.00118 -3.04438 D15 -0.92938 0.00000 -0.00020 0.00142 0.00121 -0.92816 D16 3.04467 0.00003 -0.00008 0.00154 0.00145 3.04612 D17 -1.18814 0.00001 -0.00018 0.00158 0.00140 -1.18674 D18 0.92804 0.00003 -0.00006 0.00150 0.00144 0.92948 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002208 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-1.630852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.265678 0.563330 -0.152105 2 6 0 0.247130 1.288403 1.439667 3 1 0 1.338500 1.288960 1.458401 4 1 0 -0.117026 2.317243 1.459045 5 1 0 -0.159904 0.711744 2.272126 6 6 0 0.246980 -1.177750 0.015548 7 1 0 -0.160233 -1.610475 0.930997 8 1 0 -0.117128 -1.708726 -0.865900 9 1 0 1.338374 -1.194508 0.024642 10 6 0 -2.078065 0.466627 0.015446 11 1 0 -2.457726 1.489992 0.024102 12 1 0 -2.457150 -0.054001 -0.865855 13 1 0 -2.350416 -0.061281 0.930994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822757 0.000000 3 H 2.386138 1.091530 0.000000 4 H 2.386234 1.091557 1.782111 0.000000 5 H 2.431073 1.091421 1.800150 1.800157 0.000000 6 C 1.822714 2.847811 3.059068 3.798837 2.971176 7 H 2.430978 2.971225 3.306218 3.963290 2.681665 8 H 2.386170 3.798830 4.062924 4.649064 3.963296 9 H 2.386256 3.059078 2.867627 4.063016 3.306028 10 C 1.822683 2.847851 3.798851 3.058501 2.971873 11 H 2.386384 3.059528 4.063122 2.867453 3.307457 12 H 2.386018 3.798764 4.648942 4.062528 3.963664 13 H 2.430921 2.971135 3.963510 3.305184 2.682265 6 7 8 9 10 6 C 0.000000 7 H 1.091384 0.000000 8 H 1.091541 1.800098 0.000000 9 H 1.091560 1.800092 1.782125 0.000000 10 C 2.847773 2.971644 3.058465 3.798883 0.000000 11 H 3.798994 3.964067 4.062302 4.649400 1.091555 12 H 3.058104 3.305619 2.865975 4.061987 1.091536 13 H 2.971701 2.682704 3.306127 3.963943 1.091370 11 12 13 11 H 0.000000 12 H 1.782116 0.000000 13 H 1.800116 1.800031 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000011 0.000027 -0.521253 2 6 0 1.576122 0.468308 0.265487 3 1 0 2.333730 -0.235778 -0.083414 4 1 0 1.825780 1.472410 -0.082289 5 1 0 1.484714 0.440420 1.352716 6 6 0 -0.382450 -1.599063 0.265473 7 1 0 -0.359747 -1.506190 1.352662 8 1 0 -1.371518 -1.902658 -0.082429 9 1 0 0.361622 -2.317622 -0.083143 10 6 0 -1.193614 1.130740 0.265495 11 1 0 -0.963101 2.139061 -0.083283 12 1 0 -2.187941 0.844571 -0.082170 13 1 0 -1.123715 1.065435 1.352665 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9070758 5.9067867 3.6664330 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9384419026 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683286196 A.U. after 9 cycles Convg = 0.7593D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006634 0.000157554 0.000079691 2 6 -0.000032774 -0.000098571 -0.000013518 3 1 0.000033230 -0.000012574 0.000001219 4 1 -0.000011428 -0.000000686 -0.000010824 5 1 0.000024991 0.000012197 -0.000016271 6 6 -0.000035746 -0.000030868 0.000013834 7 1 0.000016651 -0.000056198 0.000021943 8 1 -0.000014924 0.000007247 -0.000016134 9 1 0.000022339 -0.000004019 -0.000000112 10 6 0.000039599 -0.000034618 0.000025599 11 1 0.000007933 0.000030678 0.000006048 12 1 -0.000024258 -0.000006303 -0.000030980 13 1 -0.000032246 0.000036162 -0.000060495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157554 RMS 0.000040569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088959 RMS 0.000032624 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.68D-06 DEPred=-1.63D-07 R= 4.71D+01 SS= 1.41D+00 RLast= 4.37D-03 DXNew= 8.4853D-01 1.3107D-02 Trust test= 4.71D+01 RLast= 4.37D-03 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00267 0.00639 0.00947 0.03815 0.07124 Eigenvalues --- 0.07463 0.07560 0.07886 0.07957 0.08188 Eigenvalues --- 0.11628 0.13653 0.14528 0.14941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16564 0.16928 Eigenvalues --- 0.20161 0.21402 0.28479 0.32654 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37377 Eigenvalues --- 0.38202 0.39574 0.59126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.02968958D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02706 0.27911 -0.29147 -0.04423 0.02954 Iteration 1 RMS(Cart)= 0.00127509 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44451 -0.00009 -0.00009 0.00002 -0.00008 3.44443 R2 3.44443 0.00008 -0.00009 0.00038 0.00029 3.44471 R3 3.44437 0.00002 -0.00021 0.00041 0.00021 3.44458 R4 2.06269 0.00003 -0.00005 0.00005 0.00000 2.06270 R5 2.06274 0.00001 -0.00004 0.00005 0.00001 2.06276 R6 2.06249 -0.00004 0.00008 -0.00009 -0.00001 2.06247 R7 2.06242 0.00004 0.00006 -0.00006 0.00000 2.06242 R8 2.06271 0.00001 -0.00005 0.00005 0.00000 2.06271 R9 2.06275 0.00003 -0.00002 0.00004 0.00001 2.06276 R10 2.06274 0.00002 -0.00003 0.00004 0.00001 2.06275 R11 2.06270 0.00004 -0.00005 0.00008 0.00003 2.06273 R12 2.06239 -0.00005 -0.00002 -0.00003 -0.00005 2.06234 A1 1.79314 -0.00003 0.00016 0.00007 0.00022 1.79337 A2 1.79320 0.00006 0.00040 0.00026 0.00067 1.79387 A3 1.79316 0.00000 0.00034 0.00016 0.00050 1.79366 A4 1.87181 -0.00001 -0.00027 -0.00037 -0.00063 1.87117 A5 1.87190 -0.00004 -0.00022 -0.00002 -0.00024 1.87167 A6 1.92941 0.00003 0.00040 0.00000 0.00041 1.92982 A7 1.91004 0.00002 0.00024 0.00010 0.00034 1.91038 A8 1.93913 0.00000 -0.00010 0.00010 0.00000 1.93913 A9 1.93911 0.00001 -0.00007 0.00017 0.00010 1.93920 A10 1.92937 0.00008 0.00040 0.00020 0.00060 1.92997 A11 1.87189 -0.00002 -0.00027 0.00014 -0.00014 1.87175 A12 1.87198 -0.00002 -0.00021 -0.00014 -0.00035 1.87163 A13 1.93908 -0.00001 -0.00007 -0.00002 -0.00009 1.93899 A14 1.93905 -0.00003 -0.00010 -0.00017 -0.00028 1.93877 A15 1.91005 0.00000 0.00025 0.00000 0.00025 1.91030 A16 1.87218 -0.00002 -0.00006 -0.00032 -0.00038 1.87180 A17 1.87174 0.00002 -0.00023 0.00003 -0.00020 1.87154 A18 1.92935 0.00006 0.00030 0.00033 0.00063 1.92998 A19 1.91005 0.00000 0.00025 0.00001 0.00026 1.91031 A20 1.93911 -0.00002 -0.00010 -0.00005 -0.00015 1.93896 A21 1.93900 -0.00003 -0.00017 0.00000 -0.00017 1.93883 D1 1.18829 0.00001 0.00037 -0.00081 -0.00044 1.18785 D2 -3.04468 -0.00001 0.00040 -0.00089 -0.00049 -3.04517 D3 -0.92818 0.00000 0.00041 -0.00070 -0.00028 -0.92846 D4 3.04594 0.00002 0.00090 -0.00054 0.00036 3.04631 D5 -1.18702 0.00001 0.00093 -0.00062 0.00031 -1.18671 D6 0.92948 0.00001 0.00095 -0.00043 0.00052 0.93000 D7 0.92840 0.00001 -0.00023 -0.00116 -0.00139 0.92701 D8 3.04483 0.00003 -0.00025 -0.00098 -0.00123 3.04360 D9 -1.18805 0.00001 -0.00021 -0.00098 -0.00119 -1.18924 D10 -0.92929 -0.00004 -0.00081 -0.00151 -0.00232 -0.93161 D11 1.18715 -0.00003 -0.00084 -0.00133 -0.00217 1.18498 D12 -3.04574 -0.00004 -0.00079 -0.00133 -0.00212 -3.04786 D13 1.18847 0.00001 -0.00007 0.00130 0.00124 1.18971 D14 -3.04438 0.00000 0.00008 0.00116 0.00124 -3.04314 D15 -0.92816 0.00001 -0.00009 0.00137 0.00129 -0.92687 D16 3.04612 0.00000 0.00033 0.00150 0.00183 3.04794 D17 -1.18674 -0.00001 0.00047 0.00136 0.00183 -1.18491 D18 0.92948 0.00000 0.00031 0.00157 0.00188 0.93136 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004122 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-1.453480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.265929 0.563314 -0.151329 2 6 0 0.247157 1.288279 1.440356 3 1 0 1.338542 1.288487 1.458290 4 1 0 -0.117000 2.317130 1.459572 5 1 0 -0.159450 0.711797 2.273137 6 6 0 0.247259 -1.177846 0.015513 7 1 0 -0.158051 -1.611161 0.931528 8 1 0 -0.118211 -1.708730 -0.865425 9 1 0 1.338681 -1.194078 0.022917 10 6 0 -2.078535 0.466807 0.015143 11 1 0 -2.457820 1.490329 0.022243 12 1 0 -2.456830 -0.054943 -0.865851 13 1 0 -2.352156 -0.059827 0.931014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822716 0.000000 3 H 2.385598 1.091533 0.000000 4 H 2.386012 1.091564 1.782333 0.000000 5 H 2.431341 1.091414 1.800146 1.800217 0.000000 6 C 1.822864 2.848149 3.058644 3.799059 2.972041 7 H 2.431575 2.971506 3.305333 3.963834 2.682545 8 H 2.386196 3.798971 4.062645 4.648995 3.963738 9 H 2.386118 3.059846 2.867652 4.063443 3.307604 10 C 1.822791 2.848665 3.799243 3.059034 2.973456 11 H 2.386183 3.060844 4.063906 2.868615 3.309855 12 H 2.385966 3.799261 4.648794 4.063143 3.964731 13 H 2.431484 2.972079 3.964496 3.305333 2.684150 6 7 8 9 10 6 C 0.000000 7 H 1.091385 0.000000 8 H 1.091539 1.800041 0.000000 9 H 1.091568 1.799928 1.782288 0.000000 10 C 2.848544 2.974217 3.057978 3.799469 0.000000 11 H 3.799560 3.966733 4.061490 4.649673 1.091561 12 H 3.057746 3.307079 2.864289 4.061212 1.091550 13 H 2.974066 2.687142 3.307050 3.966541 1.091344 11 12 13 11 H 0.000000 12 H 1.782295 0.000000 13 H 1.800004 1.799918 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000126 0.000151 -0.520823 2 6 0 0.920790 1.362545 0.265366 3 1 0 1.952849 1.298753 -0.084245 4 1 0 0.476105 2.296720 -0.082608 5 1 0 0.868596 1.283434 1.352657 6 6 0 0.719979 -1.478516 0.265196 7 1 0 0.680835 -1.392532 1.352485 8 1 0 0.147320 -2.340635 -0.081603 9 1 0 1.750400 -1.561743 -0.085270 10 6 0 -1.640580 0.115837 0.265368 11 1 0 -2.102847 1.040554 -0.084936 12 1 0 -2.226280 -0.737459 -0.081505 13 1 0 -1.546099 0.111295 1.352605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071974 5.9051760 3.6649257 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9250562417 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683271553 A.U. after 10 cycles Convg = 0.5273D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000094744 -0.000060560 -0.000018259 2 6 -0.000071703 -0.000043681 -0.000040497 3 1 0.000037505 0.000024651 0.000045401 4 1 0.000015456 0.000018263 0.000025612 5 1 -0.000028079 -0.000014672 0.000029193 6 6 0.000034405 0.000055473 0.000046376 7 1 -0.000030406 0.000058558 -0.000005156 8 1 0.000019397 -0.000023813 -0.000041653 9 1 0.000011579 -0.000006113 -0.000026086 10 6 0.000131733 -0.000041251 -0.000009296 11 1 0.000003929 0.000019514 -0.000003896 12 1 -0.000035050 0.000019088 -0.000030864 13 1 0.000005978 -0.000005458 0.000029127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131733 RMS 0.000041188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103306 RMS 0.000034680 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.46D-05 DEPred=-1.45D-07 R=-1.01D+02 Trust test=-1.01D+02 RLast= 6.19D-03 DXMaxT set to 2.52D-01 ITU= -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00410 0.00672 0.00885 0.04854 0.07038 Eigenvalues --- 0.07298 0.07520 0.07884 0.07933 0.08188 Eigenvalues --- 0.11436 0.13355 0.14678 0.15347 0.16000 Eigenvalues --- 0.16000 0.16028 0.16333 0.16588 0.18446 Eigenvalues --- 0.20692 0.23409 0.28565 0.32844 0.35724 Eigenvalues --- 0.37225 0.37230 0.37230 0.37232 0.37375 Eigenvalues --- 0.38189 0.38944 0.50845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17397139D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49384 0.37364 0.08022 0.01339 0.03891 Iteration 1 RMS(Cart)= 0.00055266 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44443 0.00002 -0.00010 0.00002 -0.00008 3.44435 R2 3.44471 -0.00006 -0.00027 0.00008 -0.00019 3.44452 R3 3.44458 -0.00010 -0.00023 -0.00004 -0.00026 3.44431 R4 2.06270 0.00004 0.00006 0.00003 0.00009 2.06279 R5 2.06276 0.00001 0.00004 -0.00001 0.00003 2.06279 R6 2.06247 0.00003 0.00003 0.00000 0.00003 2.06250 R7 2.06242 -0.00001 0.00004 -0.00002 0.00001 2.06243 R8 2.06271 0.00004 0.00005 0.00002 0.00007 2.06278 R9 2.06276 0.00001 0.00004 -0.00001 0.00003 2.06280 R10 2.06275 0.00002 0.00005 0.00000 0.00005 2.06280 R11 2.06273 0.00002 0.00004 0.00002 0.00006 2.06279 R12 2.06234 0.00003 0.00006 -0.00002 0.00004 2.06238 A1 1.79337 -0.00002 -0.00013 -0.00007 -0.00020 1.79316 A2 1.79387 -0.00006 -0.00035 -0.00001 -0.00037 1.79350 A3 1.79366 0.00003 -0.00029 0.00018 -0.00011 1.79355 A4 1.87117 0.00006 0.00041 -0.00004 0.00037 1.87154 A5 1.87167 0.00003 0.00017 -0.00007 0.00010 1.87177 A6 1.92982 -0.00001 -0.00016 0.00009 -0.00007 1.92975 A7 1.91038 -0.00004 -0.00030 0.00003 -0.00027 1.91011 A8 1.93913 -0.00002 -0.00002 -0.00001 -0.00004 1.93910 A9 1.93920 -0.00001 -0.00007 -0.00001 -0.00008 1.93913 A10 1.92997 -0.00010 -0.00024 -0.00010 -0.00034 1.92964 A11 1.87175 0.00004 0.00010 0.00003 0.00013 1.87188 A12 1.87163 0.00003 0.00025 -0.00007 0.00018 1.87180 A13 1.93899 0.00003 0.00002 0.00006 0.00008 1.93907 A14 1.93877 0.00004 0.00012 0.00004 0.00016 1.93893 A15 1.91030 -0.00003 -0.00026 0.00005 -0.00021 1.91009 A16 1.87180 -0.00003 0.00024 -0.00028 -0.00004 1.87176 A17 1.87154 0.00006 0.00017 0.00015 0.00032 1.87186 A18 1.92998 -0.00003 -0.00026 0.00012 -0.00014 1.92984 A19 1.91031 -0.00002 -0.00026 0.00006 -0.00020 1.91010 A20 1.93896 0.00000 0.00005 -0.00010 -0.00004 1.93892 A21 1.93883 0.00001 0.00007 0.00004 0.00011 1.93894 D1 1.18785 -0.00001 0.00032 -0.00044 -0.00012 1.18772 D2 -3.04517 -0.00001 0.00027 -0.00046 -0.00020 -3.04537 D3 -0.92846 -0.00001 0.00019 -0.00046 -0.00027 -0.92873 D4 3.04631 0.00000 -0.00014 -0.00028 -0.00041 3.04589 D5 -1.18671 0.00000 -0.00019 -0.00029 -0.00049 -1.18720 D6 0.93000 -0.00001 -0.00027 -0.00029 -0.00056 0.92944 D7 0.92701 -0.00003 0.00075 -0.00069 0.00006 0.92707 D8 3.04360 -0.00003 0.00070 -0.00066 0.00004 3.04364 D9 -1.18924 -0.00003 0.00058 -0.00063 -0.00004 -1.18928 D10 -0.93161 0.00003 0.00126 -0.00071 0.00055 -0.93106 D11 1.18498 0.00003 0.00121 -0.00068 0.00053 1.18551 D12 -3.04786 0.00003 0.00109 -0.00065 0.00044 -3.04741 D13 1.18971 0.00000 -0.00074 0.00007 -0.00067 1.18904 D14 -3.04314 0.00000 -0.00084 0.00008 -0.00076 -3.04390 D15 -0.92687 0.00003 -0.00080 0.00029 -0.00051 -0.92738 D16 3.04794 -0.00002 -0.00108 0.00005 -0.00103 3.04691 D17 -1.18491 -0.00003 -0.00118 0.00005 -0.00113 -1.18603 D18 0.93136 0.00000 -0.00114 0.00027 -0.00087 0.93049 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001797 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.242636D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8227 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8229 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.8228 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.0915 -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) 1.0914 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7523 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7812 -DE/DX = -0.0001 ! ! A3 A(6,1,10) 102.7692 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2104 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 107.2386 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5704 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4568 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.1041 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.1082 -DE/DX = 0.0 ! ! A10 A(1,6,7) 110.5794 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 107.2435 -DE/DX = 0.0 ! ! A12 A(1,6,9) 107.2364 -DE/DX = 0.0 ! ! A13 A(7,6,8) 111.0961 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0834 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.452 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2462 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2311 -DE/DX = 0.0001 ! ! A18 A(1,10,13) 110.5798 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4524 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0941 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.087 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.0586 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.4754 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.197 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.5405 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -67.9935 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.2849 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 53.1137 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 174.3855 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -68.1382 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) -53.3774 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) 67.8944 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -174.6292 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.1654 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.3592 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.106 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.6343 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -67.8903 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.3629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.265929 0.563314 -0.151329 2 6 0 0.247157 1.288279 1.440356 3 1 0 1.338542 1.288487 1.458290 4 1 0 -0.117000 2.317130 1.459572 5 1 0 -0.159450 0.711797 2.273137 6 6 0 0.247259 -1.177846 0.015513 7 1 0 -0.158051 -1.611161 0.931528 8 1 0 -0.118211 -1.708730 -0.865425 9 1 0 1.338681 -1.194078 0.022917 10 6 0 -2.078535 0.466807 0.015143 11 1 0 -2.457820 1.490329 0.022243 12 1 0 -2.456830 -0.054943 -0.865851 13 1 0 -2.352156 -0.059827 0.931014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822716 0.000000 3 H 2.385598 1.091533 0.000000 4 H 2.386012 1.091564 1.782333 0.000000 5 H 2.431341 1.091414 1.800146 1.800217 0.000000 6 C 1.822864 2.848149 3.058644 3.799059 2.972041 7 H 2.431575 2.971506 3.305333 3.963834 2.682545 8 H 2.386196 3.798971 4.062645 4.648995 3.963738 9 H 2.386118 3.059846 2.867652 4.063443 3.307604 10 C 1.822791 2.848665 3.799243 3.059034 2.973456 11 H 2.386183 3.060844 4.063906 2.868615 3.309855 12 H 2.385966 3.799261 4.648794 4.063143 3.964731 13 H 2.431484 2.972079 3.964496 3.305333 2.684150 6 7 8 9 10 6 C 0.000000 7 H 1.091385 0.000000 8 H 1.091539 1.800041 0.000000 9 H 1.091568 1.799928 1.782288 0.000000 10 C 2.848544 2.974217 3.057978 3.799469 0.000000 11 H 3.799560 3.966733 4.061490 4.649673 1.091561 12 H 3.057746 3.307079 2.864289 4.061212 1.091550 13 H 2.974066 2.687142 3.307050 3.966541 1.091344 11 12 13 11 H 0.000000 12 H 1.782295 0.000000 13 H 1.800004 1.799918 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000126 0.000151 -0.520823 2 6 0 0.920790 1.362545 0.265366 3 1 0 1.952849 1.298753 -0.084245 4 1 0 0.476105 2.296720 -0.082608 5 1 0 0.868596 1.283434 1.352657 6 6 0 0.719979 -1.478516 0.265196 7 1 0 0.680835 -1.392532 1.352485 8 1 0 0.147320 -2.340635 -0.081603 9 1 0 1.750400 -1.561743 -0.085270 10 6 0 -1.640580 0.115837 0.265368 11 1 0 -2.102847 1.040554 -0.084936 12 1 0 -2.226280 -0.737459 -0.081505 13 1 0 -1.546099 0.111295 1.352605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071974 5.9051760 3.6649257 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16705 -10.41828 -10.41827 -10.41825 -8.22557 Alpha occ. eigenvalues -- -6.18818 -6.18818 -6.18206 -1.06899 -0.92094 Alpha occ. eigenvalues -- -0.92090 -0.81205 -0.66845 -0.66216 -0.66214 Alpha occ. eigenvalues -- -0.62223 -0.62220 -0.60273 -0.58059 -0.58059 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17627 -0.17620 -0.13434 -0.09935 -0.05809 Alpha virt. eigenvalues -- -0.05802 -0.05746 -0.02784 -0.02771 -0.00514 Alpha virt. eigenvalues -- -0.00479 0.01359 0.16091 0.17620 0.17623 Alpha virt. eigenvalues -- 0.23364 0.23369 0.25258 0.37262 0.39647 Alpha virt. eigenvalues -- 0.39648 0.45539 0.48772 0.48798 0.56397 Alpha virt. eigenvalues -- 0.58575 0.59298 0.59332 0.65039 0.65041 Alpha virt. eigenvalues -- 0.65522 0.66947 0.71054 0.71072 0.71722 Alpha virt. eigenvalues -- 0.71732 0.71846 0.80386 0.80389 1.09299 Alpha virt. eigenvalues -- 1.10776 1.10798 1.21616 1.24085 1.24094 Alpha virt. eigenvalues -- 1.31733 1.31741 1.39904 1.74935 1.81893 Alpha virt. eigenvalues -- 1.81898 1.82547 1.82575 1.84374 1.84382 Alpha virt. eigenvalues -- 1.87302 1.87310 1.89732 1.91303 1.91311 Alpha virt. eigenvalues -- 2.14996 2.15005 2.15231 2.15340 2.16398 Alpha virt. eigenvalues -- 2.16404 2.38443 2.42202 2.42229 2.59529 Alpha virt. eigenvalues -- 2.59536 2.62131 2.63310 2.63884 2.63890 Alpha virt. eigenvalues -- 2.93739 2.99017 2.99020 3.18698 3.20248 Alpha virt. eigenvalues -- 3.20253 3.21847 3.22607 3.22614 3.70234 Alpha virt. eigenvalues -- 4.20635 4.23988 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971705 0.250545 -0.030642 -0.030603 -0.032190 0.250588 2 C 0.250545 5.162734 0.381908 0.381900 0.376174 -0.030083 3 H -0.030642 0.381908 0.462125 -0.014782 -0.018454 -0.000567 4 H -0.030603 0.381900 -0.014782 0.462081 -0.018442 0.002099 5 H -0.032190 0.376174 -0.018454 -0.018442 0.492180 -0.004103 6 C 0.250588 -0.030083 -0.000567 0.002099 -0.004103 5.162854 7 H -0.032192 -0.004104 -0.000283 0.000005 0.004026 0.376162 8 H -0.030582 0.002097 0.000001 -0.000053 0.000005 0.381883 9 H -0.030605 -0.000563 0.001491 0.000000 -0.000283 0.381903 10 C 0.250548 -0.030064 0.002099 -0.000570 -0.004092 -0.030078 11 H -0.030601 -0.000563 0.000000 0.001489 -0.000281 0.002097 12 H -0.030592 0.002097 -0.000053 0.000001 0.000005 -0.000583 13 H -0.032188 -0.004099 0.000005 -0.000283 0.004014 -0.004075 7 8 9 10 11 12 1 S -0.032192 -0.030582 -0.030605 0.250548 -0.030601 -0.030592 2 C -0.004104 0.002097 -0.000563 -0.030064 -0.000563 0.002097 3 H -0.000283 0.000001 0.001491 0.002099 0.000000 -0.000053 4 H 0.000005 -0.000053 0.000000 -0.000570 0.001489 0.000001 5 H 0.004026 0.000005 -0.000283 -0.004092 -0.000281 0.000005 6 C 0.376162 0.381883 0.381903 -0.030078 0.002097 -0.000583 7 H 0.492205 -0.018449 -0.018471 -0.004073 0.000004 -0.000282 8 H -0.018449 0.462103 -0.014779 -0.000582 0.000001 0.001504 9 H -0.018471 -0.014779 0.462065 0.002097 -0.000052 0.000001 10 C -0.004073 -0.000582 0.002097 5.162790 0.381904 0.381889 11 H 0.000004 0.000001 -0.000052 0.381904 0.462046 -0.014782 12 H -0.000282 0.001504 0.000001 0.381889 -0.014782 0.462141 13 H 0.003991 -0.000282 0.000004 0.376174 -0.018463 -0.018456 13 1 S -0.032188 2 C -0.004099 3 H 0.000005 4 H -0.000283 5 H 0.004014 6 C -0.004075 7 H 0.003991 8 H -0.000282 9 H 0.000004 10 C 0.376174 11 H -0.018463 12 H -0.018456 13 H 0.492201 Mulliken atomic charges: 1 1 S 0.556811 2 C -0.487979 3 H 0.217152 4 H 0.217159 5 H 0.201441 6 C -0.488096 7 H 0.201460 8 H 0.217132 9 H 0.217191 10 C -0.488042 11 H 0.217201 12 H 0.217111 13 H 0.201458 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556811 2 C 0.147773 6 C 0.147688 10 C 0.147728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.0482 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.9656 Tot= 0.9656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8865 YY= -22.8893 ZZ= -30.6371 XY= -0.0006 XZ= -0.0007 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5844 YY= 2.5817 ZZ= -5.1661 XY= -0.0006 XZ= -0.0007 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9486 YYY= -0.6381 ZZZ= 5.4678 XYY= 2.9357 XXY= 0.6294 XXZ= -0.7846 XZZ= 0.0077 YZZ= 0.0062 YYZ= -0.7813 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.3470 YYYY= -194.2560 ZZZZ= -76.3503 XXXY= -0.0161 XXXZ= -2.5466 YYYX= 0.0116 YYYZ= -0.5550 ZZZX= 0.0088 ZZZY= 0.0070 XXYY= -64.7529 XXZZ= -50.5122 YYZZ= -50.5193 XXYZ= 0.5354 YYXZ= 2.5247 ZZXY= -0.0127 N-N= 1.859250562417D+02 E-N=-1.583474873567D+03 KE= 5.151292950217D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\21- Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\S(CH3)3+ Optimis ation\\1,1\S,-0.2659285203,0.5633135333,-0.1513291002\C,0.247157052,1. 2882792781,1.4403558917\H,1.3385421891,1.2884869365,1.4582903138\H,-0. 1169998251,2.3171296775,1.4595724352\H,-0.1594500403,0.7117973911,2.27 31366682\C,0.2472592009,-1.1778460992,0.0155131362\H,-0.1580512821,-1. 6111605293,0.9315281406\H,-0.1182106112,-1.7087297699,-0.8654245161\H, 1.3386812497,-1.1940783494,0.0229172803\C,-2.0785348954,0.4668067308,0 .0151428205\H,-2.4578195858,1.490328728,0.0222427655\H,-2.4568299015,- 0.0549430482,-0.8658514641\H,-2.3521563601,-0.0598273393,0.9310135585\ \Version=EM64L-G09RevC.01\State=1-A\HF=-517.6832716\RMSD=5.273e-09\RMS F=4.119e-05\Dipole=-0.1267136,-0.1791945,0.3100676\Quadrupole=1.28029, 0.6389635,-1.9192535,-0.9065685,1.5690474,2.2169784\PG=C01 [X(C3H9S1)] \\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 6 minutes 35.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 16:34:38 2013.