Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63963/Gau-14798.inp -scrdir=/home/scan-user-1/run/63963/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14799. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729193.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 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: C -1.23155 1.11212 1.20025 H -1.5882 2.12093 1.20025 H -1.58822 0.60772 2.0739 H -0.16155 1.11211 1.20025 C -1.23374 1.11367 -1.20025 H -1.59004 0.609 -2.0739 H -1.59237 2.12178 -1.1995 H -0.16375 1.11575 -1.20099 C -1.22938 -0.966 -0.00134 H -1.5842 -1.47143 0.87246 H -1.58631 -1.47048 -0.87484 H -0.15938 -0.96431 -0.00264 S -1.72156 0.41916 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.8889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.1111 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.1111 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 59.8889 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 179.9736 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.9736 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -60.0264 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 179.9736 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 59.9736 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0264 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.9822 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.9822 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.9822 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0178 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0178 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 59.9822 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231548 1.112120 1.200250 2 1 0 -1.588203 2.120930 1.200250 3 1 0 -1.588221 0.607721 2.073901 4 1 0 -0.161548 1.112107 1.200250 5 6 0 -1.233744 1.113670 -1.200249 6 1 0 -1.590037 0.609003 -2.073900 7 1 0 -1.592374 2.121779 -1.199502 8 1 0 -0.163746 1.115754 -1.200994 9 6 0 -1.229381 -0.965996 -0.001344 10 1 0 -1.584200 -1.471431 0.872462 11 1 0 -1.586309 -1.470485 -0.874839 12 1 0 -0.159383 -0.964314 -0.002635 13 16 0 -1.721557 0.419162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.627282 3.331921 2.629068 0.000000 6 H 3.331922 3.606381 4.147802 3.607458 1.070000 7 H 2.628387 2.399756 3.606599 2.970776 1.070000 8 H 2.627963 2.967394 3.607238 2.401248 1.070000 9 C 2.400500 3.331920 2.629067 2.627281 2.400500 10 H 2.628031 3.607287 2.401321 2.967499 3.331921 11 H 3.331921 4.147802 3.607494 3.606344 2.628317 12 H 2.628317 3.606548 2.970669 2.399680 2.628031 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.627961 3.331921 2.628386 0.000000 10 H 3.606840 4.147802 3.606998 1.070000 0.000000 11 H 2.400423 3.606910 2.969628 1.070000 1.747303 12 H 2.968541 3.606927 2.400576 1.070000 1.747303 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.086720 2.086720 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 8.4603658 8.4603606 4.9948694 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1826467966 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. Symmetry not 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=19065862. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.448589681 A.U. after 12 cycles Convg = 0.6056D-08 -V/T = 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75175 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65297 -0.65296 -0.61993 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09721 -0.08663 -0.08657 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02768 0.01619 0.01634 Alpha virt. eigenvalues -- 0.02395 0.04261 0.14060 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20363 0.26477 0.26478 0.41064 0.42343 Alpha virt. eigenvalues -- 0.42346 0.49402 0.49411 0.49417 0.53956 Alpha virt. eigenvalues -- 0.53960 0.59975 0.64451 0.64797 0.64797 Alpha virt. eigenvalues -- 0.65608 0.69277 0.75201 0.75203 0.77392 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02546 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23863 1.23872 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45636 1.45643 1.57586 1.80836 1.80840 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87981 1.87985 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25055 2.25064 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31572 2.46936 2.46939 2.48160 2.64176 Alpha virt. eigenvalues -- 2.64178 2.67218 2.71414 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30710 3.30712 3.83201 Alpha virt. eigenvalues -- 4.31901 4.31903 4.32402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225531 0.401104 0.401131 0.349245 -0.053895 0.007532 2 H 0.401104 0.450723 -0.003228 -0.022749 0.000726 0.000325 3 H 0.401131 -0.003228 0.450686 -0.022809 0.007531 -0.000161 4 H 0.349245 -0.022749 -0.022809 0.547521 -0.018850 -0.000373 5 C -0.053895 0.000726 0.007531 -0.018850 5.225512 0.401126 6 H 0.007532 0.000325 -0.000161 -0.000373 0.401126 0.450720 7 H 0.000706 0.004605 0.000324 -0.002343 0.401126 -0.003227 8 H -0.018845 -0.002356 -0.000373 0.016278 0.349231 -0.022776 9 C -0.053848 0.007531 0.000716 -0.018865 -0.053856 0.000731 10 H 0.000734 0.000324 0.004596 -0.002360 0.007531 0.000324 11 H 0.007529 -0.000161 0.000323 -0.000371 0.000707 0.004600 12 H -0.018872 -0.000371 -0.002347 0.016319 -0.018853 -0.002354 13 S 0.234669 -0.059160 -0.059168 -0.021485 0.234692 -0.059185 7 8 9 10 11 12 1 C 0.000706 -0.018845 -0.053848 0.000734 0.007529 -0.018872 2 H 0.004605 -0.002356 0.007531 0.000324 -0.000161 -0.000371 3 H 0.000324 -0.000373 0.000716 0.004596 0.000323 -0.002347 4 H -0.002343 0.016278 -0.018865 -0.002360 -0.000371 0.016319 5 C 0.401126 0.349231 -0.053856 0.007531 0.000707 -0.018853 6 H -0.003227 -0.022776 0.000731 0.000324 0.004600 -0.002354 7 H 0.450694 -0.022786 0.007530 -0.000161 0.000324 -0.000372 8 H -0.022786 0.547554 -0.018858 -0.000372 -0.002349 0.016295 9 C 0.007530 -0.018858 5.225638 0.401105 0.401103 0.349272 10 H -0.000161 -0.000372 0.401105 0.450691 -0.003224 -0.022776 11 H 0.000324 -0.002349 0.401103 -0.003224 0.450667 -0.022783 12 H -0.000372 0.016295 0.349272 -0.022776 -0.022783 0.547514 13 S -0.059162 -0.021478 0.234597 -0.059157 -0.059128 -0.021508 13 1 C 0.234669 2 H -0.059160 3 H -0.059168 4 H -0.021485 5 C 0.234692 6 H -0.059185 7 H -0.059162 8 H -0.021478 9 C 0.234597 10 H -0.059157 11 H -0.059128 12 H -0.021508 13 S 15.146180 Mulliken atomic charges: 1 1 C -0.482721 2 H 0.222688 3 H 0.222780 4 H 0.180843 5 C -0.482727 6 H 0.222718 7 H 0.222742 8 H 0.180835 9 C -0.482796 10 H 0.222745 11 H 0.222763 12 H 0.180836 13 S 0.569294 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143590 5 C 0.143567 9 C 0.143549 13 S 0.569294 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 637.0939 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9343 Y= 2.0171 Z= -0.0022 Tot= 6.2677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8455 YY= -22.5717 ZZ= -23.4201 XY= -2.5036 XZ= 0.0094 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5664 YY= 0.7074 ZZ= -0.1410 XY= -2.5036 XZ= 0.0094 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.1940 YYY= -29.4410 ZZZ= 0.0276 XYY= 29.1296 XXY= -9.9623 XXZ= -0.0188 XZZ= 30.1826 YZZ= -9.5289 YYZ= 0.0068 XYZ= 0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2510 YYYY= -174.6956 ZZZZ= -149.5806 XXXY= 52.5092 XXXZ= -0.0198 YYYX= 36.6671 YYYZ= 0.0101 ZZZX= -0.0746 ZZZY= 0.0126 XXYY= -81.6044 XXZZ= -77.4310 YYZZ= -53.7313 XXYZ= -0.0123 YYXZ= -0.0129 ZZXY= 13.6524 N-N= 2.181826467966D+02 E-N=-1.648896503392D+03 KE= 5.177449134638D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.094588023 0.123112854 0.213303432 2 1 -0.003132513 0.016501499 0.008710122 3 1 -0.003101802 -0.000718398 0.018656821 4 1 0.025743298 0.007344285 0.012695441 5 6 0.094217293 0.123409702 -0.213304307 6 1 -0.003124711 -0.000707084 -0.018648245 7 1 -0.003159139 0.016507466 -0.008696526 8 1 0.025717858 0.007380647 -0.012729408 9 6 0.094966093 -0.246050165 -0.000241397 10 1 -0.003091107 -0.015855372 0.009915098 11 1 -0.003115687 -0.015844845 -0.009921654 12 1 0.025718749 -0.014534888 -0.000032729 13 16 -0.342226355 -0.000545700 0.000293352 ------------------------------------------------------------------- Cartesian Forces: Max 0.342226355 RMS 0.092079316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.313856655 RMS 0.076899919 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69629520D-01 EMin= 4.73556870D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08803013 RMS(Int)= 0.00021624 Iteration 2 RMS(Cart)= 0.00014409 RMS(Int)= 0.00008615 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R2 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R3 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R4 2.77790 0.31384 0.00000 0.16534 0.16534 2.94324 R5 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R6 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R7 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R8 2.77790 0.31386 0.00000 0.16535 0.16535 2.94324 R9 2.02201 0.01661 0.00000 0.01561 0.01561 2.03762 R10 2.02201 0.01661 0.00000 0.01561 0.01561 2.03762 R11 2.02201 0.02569 0.00000 0.02414 0.02414 2.04615 R12 2.77790 0.31374 0.00000 0.16529 0.16529 2.94318 A1 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A2 1.91063 -0.01102 0.00000 -0.01513 -0.01531 1.89533 A3 1.91063 0.00701 0.00000 0.00967 0.00957 1.92020 A4 1.91063 -0.01103 0.00000 -0.01514 -0.01532 1.89532 A5 1.91063 0.00703 0.00000 0.00970 0.00960 1.92023 A6 1.91063 0.01863 0.00000 0.02650 0.02632 1.93695 A7 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A8 1.91063 -0.01104 0.00000 -0.01515 -0.01533 1.89531 A9 1.91063 0.00702 0.00000 0.00969 0.00958 1.92021 A10 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A11 1.91063 0.00702 0.00000 0.00968 0.00958 1.92021 A12 1.91063 0.01864 0.00000 0.02651 0.02633 1.93697 A13 1.91063 -0.01068 0.00000 -0.01568 -0.01571 1.89492 A14 1.91063 -0.01099 0.00000 -0.01509 -0.01526 1.89537 A15 1.91063 0.00709 0.00000 0.00978 0.00967 1.92031 A16 1.91063 -0.01099 0.00000 -0.01508 -0.01526 1.89538 A17 1.91063 0.00709 0.00000 0.00978 0.00968 1.92031 A18 1.91063 0.01848 0.00000 0.02630 0.02612 1.93675 A19 1.91063 -0.00132 0.00000 -0.00239 -0.00240 1.90824 A20 1.91063 -0.00140 0.00000 -0.00248 -0.00249 1.90814 A21 1.91063 -0.00138 0.00000 -0.00246 -0.00247 1.90816 D1 1.04526 0.00389 0.00000 0.00664 0.00670 1.05195 D2 3.13965 0.00053 0.00000 0.00064 0.00070 3.14035 D3 3.13965 -0.00051 0.00000 -0.00059 -0.00065 3.13900 D4 -1.04914 -0.00387 0.00000 -0.00659 -0.00665 -1.05579 D5 -1.04914 0.00169 0.00000 0.00303 0.00303 -1.04611 D6 1.04526 -0.00166 0.00000 -0.00297 -0.00297 1.04229 D7 3.14113 0.00052 0.00000 0.00062 0.00068 -3.14138 D8 1.04674 0.00389 0.00000 0.00663 0.00669 1.05342 D9 -1.04766 -0.00388 0.00000 -0.00662 -0.00668 -1.05433 D10 3.14113 -0.00052 0.00000 -0.00061 -0.00066 3.14047 D11 1.04674 -0.00167 0.00000 -0.00299 -0.00299 1.04375 D12 -1.04766 0.00169 0.00000 0.00302 0.00302 -1.04464 D13 1.04689 0.00386 0.00000 0.00659 0.00664 1.05353 D14 3.14128 0.00054 0.00000 0.00064 0.00069 -3.14121 D15 3.14128 -0.00054 0.00000 -0.00064 -0.00069 3.14059 D16 -1.04751 -0.00386 0.00000 -0.00659 -0.00664 -1.05415 D17 -1.04751 0.00167 0.00000 0.00298 0.00298 -1.04453 D18 1.04689 -0.00166 0.00000 -0.00297 -0.00297 1.04392 Item Value Threshold Converged? Maximum Force 0.313857 0.000450 NO RMS Force 0.076900 0.000300 NO Maximum Displacement 0.201806 0.001800 NO RMS Displacement 0.087995 0.001200 NO Predicted change in Energy=-1.257647D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232076 1.152646 1.270638 2 1 0 -1.588351 2.170275 1.282226 3 1 0 -1.588385 0.653841 2.157699 4 1 0 -0.149583 1.165537 1.293023 5 6 0 -1.234395 1.154307 -1.270584 6 1 0 -1.590369 0.655255 -2.157636 7 1 0 -1.592647 2.171252 -1.281413 8 1 0 -0.151946 1.169304 -1.293746 9 6 0 -1.229820 -1.047165 -0.001394 10 1 0 -1.584210 -1.567100 0.874232 11 1 0 -1.586306 -1.566163 -0.876724 12 1 0 -0.147309 -1.071105 -0.002697 13 16 0 -1.754853 0.419136 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078255 0.000000 3 H 1.078257 1.751006 0.000000 4 H 1.082802 1.754898 1.754893 0.000000 5 C 2.541223 2.770255 3.482656 2.783707 0.000000 6 H 3.482647 3.758715 4.315335 3.774030 1.078254 7 H 2.771378 2.563643 3.758995 3.117951 1.078257 8 H 2.782629 3.114616 3.773795 2.586773 1.082801 9 C 2.541109 3.482548 2.771943 2.781812 2.541130 10 H 2.770948 3.759580 2.565128 3.114618 3.482623 11 H 3.482608 4.315325 3.759806 3.772818 2.771267 12 H 2.782656 3.772820 3.117603 2.584853 2.782400 13 S 1.557495 2.176752 2.176776 2.192226 1.557498 6 7 8 9 10 6 H 0.000000 7 H 1.751005 0.000000 8 H 1.754883 1.754899 0.000000 9 C 2.770849 3.482571 2.782934 0.000000 10 H 3.759138 4.315339 3.773515 1.078261 0.000000 11 H 2.564263 3.759266 3.116741 1.078260 1.750958 12 H 3.115526 3.773194 2.585781 1.082776 1.754908 13 S 2.176765 2.176765 2.192238 1.557466 2.176807 11 12 13 11 H 0.000000 12 H 1.754912 0.000000 13 S 2.176811 2.192037 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6289817 7.6283314 4.4837541 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.9439814579 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. 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. Symmetry not 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=19065862. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.573743127 A.U. after 11 cycles Convg = 0.5008D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065781915 0.069563754 0.120516374 2 1 -0.003758640 0.009771378 0.003702771 3 1 -0.003742216 -0.001690639 0.010298685 4 1 0.012840834 0.004279892 0.007325584 5 6 0.065573522 0.069748353 -0.120524614 6 1 -0.003753534 -0.001688370 -0.010296738 7 1 -0.003773472 0.009767649 -0.003690875 8 1 0.012825130 0.004293900 -0.007345550 9 6 0.065991096 -0.139027458 -0.000149074 10 1 -0.003726471 -0.008128298 0.006607719 11 1 -0.003742692 -0.008120868 -0.006606505 12 1 0.012896270 -0.008451448 -0.000016253 13 16 -0.213411739 -0.000317844 0.000178477 ------------------------------------------------------------------- Cartesian Forces: Max 0.213411739 RMS 0.055020006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.178204865 RMS 0.043667779 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11625918 RMS(Int)= 0.03176577 Iteration 2 RMS(Cart)= 0.05994228 RMS(Int)= 0.00048127 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00048114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03761 0.01050 0.03120 0.00000 0.03120 2.06881 R2 2.03761 0.01049 0.03121 0.00000 0.03121 2.06882 R3 2.04620 0.01304 0.04838 0.00000 0.04838 2.09458 R4 2.94324 0.17818 0.33068 0.00000 0.33068 3.27392 R5 2.03761 0.01049 0.03120 0.00000 0.03120 2.06880 R6 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R7 2.04620 0.01304 0.04838 0.00000 0.04838 2.09458 R8 2.94324 0.17818 0.33070 0.00000 0.33070 3.27394 R9 2.03762 0.01051 0.03122 0.00000 0.03122 2.06884 R10 2.03762 0.01051 0.03122 0.00000 0.03122 2.06883 R11 2.04615 0.01307 0.04829 0.00000 0.04829 2.09444 R12 2.94318 0.17820 0.33057 0.00000 0.33057 3.27376 A1 1.89501 -0.00454 -0.03124 0.00000 -0.03136 1.86365 A2 1.89533 -0.00493 -0.03061 0.00000 -0.03155 1.86378 A3 1.92020 0.00112 0.01913 0.00000 0.01854 1.93874 A4 1.89532 -0.00490 -0.03063 0.00000 -0.03157 1.86374 A5 1.92023 0.00111 0.01919 0.00000 0.01860 1.93883 A6 1.93695 0.01165 0.05264 0.00000 0.05161 1.98857 A7 1.89501 -0.00454 -0.03125 0.00000 -0.03136 1.86365 A8 1.89531 -0.00491 -0.03065 0.00000 -0.03159 1.86371 A9 1.92021 0.00111 0.01916 0.00000 0.01857 1.93878 A10 1.89533 -0.00493 -0.03061 0.00000 -0.03155 1.86378 A11 1.92021 0.00112 0.01916 0.00000 0.01856 1.93877 A12 1.93697 0.01166 0.05267 0.00000 0.05164 1.98861 A13 1.89492 -0.00458 -0.03142 0.00000 -0.03154 1.86338 A14 1.89537 -0.00492 -0.03053 0.00000 -0.03146 1.86391 A15 1.92031 0.00114 0.01934 0.00000 0.01875 1.93905 A16 1.89538 -0.00491 -0.03051 0.00000 -0.03145 1.86393 A17 1.92031 0.00114 0.01936 0.00000 0.01876 1.93907 A18 1.93675 0.01165 0.05224 0.00000 0.05122 1.98797 A19 1.90824 -0.00229 -0.00480 0.00000 -0.00486 1.90338 A20 1.90814 -0.00223 -0.00499 0.00000 -0.00505 1.90309 A21 1.90816 -0.00222 -0.00495 0.00000 -0.00501 1.90315 D1 1.05195 0.00483 0.01339 0.00000 0.01369 1.06565 D2 3.14035 -0.00061 0.00139 0.00000 0.00172 -3.14112 D3 3.13900 0.00063 -0.00130 0.00000 -0.00163 3.13738 D4 -1.05579 -0.00481 -0.01330 0.00000 -0.01360 -1.06939 D5 -1.04611 0.00275 0.00605 0.00000 0.00604 -1.04007 D6 1.04229 -0.00270 -0.00595 0.00000 -0.00594 1.03635 D7 -3.14138 -0.00062 0.00135 0.00000 0.00167 -3.13971 D8 1.05342 0.00483 0.01337 0.00000 0.01368 1.06710 D9 -1.05433 -0.00483 -0.01335 0.00000 -0.01366 -1.06799 D10 3.14047 0.00062 -0.00133 0.00000 -0.00165 3.13881 D11 1.04375 -0.00273 -0.00598 0.00000 -0.00597 1.03778 D12 -1.04464 0.00271 0.00605 0.00000 0.00604 -1.03860 D13 1.05353 0.00486 0.01329 0.00000 0.01359 1.06712 D14 -3.14121 -0.00063 0.00139 0.00000 0.00171 -3.13950 D15 3.14059 0.00063 -0.00139 0.00000 -0.00171 3.13888 D16 -1.05415 -0.00486 -0.01329 0.00000 -0.01359 -1.06774 D17 -1.04453 0.00274 0.00597 0.00000 0.00596 -1.03857 D18 1.04392 -0.00274 -0.00594 0.00000 -0.00593 1.03799 Item Value Threshold Converged? Maximum Force 0.178205 0.000450 NO RMS Force 0.043668 0.000300 NO Maximum Displacement 0.403834 0.001800 NO RMS Displacement 0.175622 0.001200 NO Predicted change in Energy=-4.356635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232573 1.233453 1.411011 2 1 0 -1.588174 2.268270 1.445849 3 1 0 -1.588242 0.746123 2.324539 4 1 0 -0.126925 1.272453 1.478700 5 6 0 -1.235136 1.235342 -1.410853 6 1 0 -1.590563 0.747804 -2.324354 7 1 0 -1.592719 2.269507 -1.444909 8 1 0 -0.129619 1.276462 -1.479382 9 6 0 -1.230150 -1.209019 -0.001491 10 1 0 -1.583765 -1.757792 0.877345 11 1 0 -1.585833 -1.756873 -0.880061 12 1 0 -0.124416 -1.284805 -0.002818 13 16 0 -1.822133 0.419095 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094766 0.000000 3 H 1.094771 1.757563 0.000000 4 H 1.108405 1.768610 1.768591 0.000000 5 C 2.821866 3.058157 3.783804 3.095000 0.000000 6 H 3.783776 4.065250 4.648894 4.108615 1.094763 7 H 3.059312 2.890762 4.065644 3.419087 1.094771 8 H 3.093983 3.415852 4.108364 2.958086 1.108402 9 C 2.821495 3.783453 3.059613 3.092859 2.821564 10 H 3.058705 4.066004 2.892055 3.415611 3.783680 11 H 3.783630 4.648832 4.066259 4.107187 3.059097 12 H 3.093307 4.106771 3.418194 2.955414 3.093122 13 S 1.732485 2.358909 2.358982 2.405885 1.732494 6 7 8 9 10 6 H 0.000000 7 H 1.757558 0.000000 8 H 1.768563 1.768611 0.000000 9 C 3.058553 3.783524 3.094018 0.000000 10 H 4.065579 4.648879 4.107968 1.094782 0.000000 11 H 2.891264 4.065813 3.417729 1.094779 1.757408 12 H 3.416228 4.107149 2.956410 1.108328 1.768644 13 S 2.358949 2.358947 2.405924 1.732398 2.359080 11 12 13 11 H 0.000000 12 H 1.768656 0.000000 13 S 2.359091 2.405312 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2896994 6.2880926 3.6709575 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3418828860 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.667845392 A.U. after 12 cycles Convg = 0.4219D-08 -V/T = 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037051056 0.019417132 0.033594901 2 1 -0.004337414 -0.002346855 -0.005666781 3 1 -0.004343039 -0.003756385 -0.004894024 4 1 -0.007292258 -0.002127967 -0.003788740 5 6 0.036993818 0.019488805 -0.033615875 6 1 -0.004335275 -0.003765132 0.004886331 7 1 -0.004328441 -0.002363392 0.005676537 8 1 -0.007282770 -0.002154664 0.003789215 9 6 0.037102865 -0.038738138 -0.000060648 10 1 -0.004333843 0.006095395 0.000826818 11 1 -0.004335681 0.006096671 -0.000811270 12 1 -0.007241591 0.004244885 0.000010796 13 16 -0.063317426 -0.000090355 0.000052742 ------------------------------------------------------------------- Cartesian Forces: Max 0.063317426 RMS 0.018395746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028189424 RMS 0.008453421 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09233 Eigenvalues --- 0.09233 0.09235 0.09497 0.09498 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17534 Eigenvalues --- 0.17537 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37947 Eigenvalues --- 0.45184 0.87536 0.87536 RFO step: Lambda=-1.27620827D-02 EMin= 4.73556868D-02 Quartic linear search produced a step of 0.27150. Iteration 1 RMS(Cart)= 0.02827513 RMS(Int)= 0.00291745 Iteration 2 RMS(Cart)= 0.00396497 RMS(Int)= 0.00126080 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00126079 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06881 -0.00099 0.00847 -0.00472 0.00375 2.07256 R2 2.06882 -0.00100 0.00847 -0.00474 0.00373 2.07255 R3 2.09458 -0.00758 0.01314 -0.02497 -0.01184 2.08275 R4 3.27392 0.02811 0.08978 0.02341 0.11319 3.38711 R5 2.06880 -0.00099 0.00847 -0.00472 0.00375 2.07255 R6 2.06882 -0.00100 0.00847 -0.00473 0.00374 2.07256 R7 2.09458 -0.00757 0.01313 -0.02496 -0.01183 2.08275 R8 3.27394 0.02810 0.08978 0.02340 0.11319 3.38713 R9 2.06884 -0.00099 0.00848 -0.00472 0.00376 2.07260 R10 2.06883 -0.00099 0.00848 -0.00472 0.00376 2.07259 R11 2.09444 -0.00752 0.01311 -0.02483 -0.01172 2.08272 R12 3.27376 0.02819 0.08975 0.02350 0.11325 3.38701 A1 1.86365 0.00638 -0.00851 0.03585 0.02521 1.88886 A2 1.86378 0.00633 -0.00857 0.04636 0.03771 1.90149 A3 1.93874 -0.00823 0.00503 -0.05742 -0.05339 1.88535 A4 1.86374 0.00638 -0.00857 0.04674 0.03808 1.90183 A5 1.93883 -0.00828 0.00505 -0.05769 -0.05364 1.88519 A6 1.98857 -0.00108 0.01401 -0.00411 0.00982 1.99839 A7 1.86365 0.00638 -0.00852 0.03585 0.02521 1.88886 A8 1.86371 0.00637 -0.00858 0.04670 0.03805 1.90176 A9 1.93878 -0.00827 0.00504 -0.05763 -0.05359 1.88519 A10 1.86378 0.00634 -0.00857 0.04642 0.03777 1.90155 A11 1.93877 -0.00824 0.00504 -0.05748 -0.05345 1.88532 A12 1.98861 -0.00108 0.01402 -0.00412 0.00981 1.99842 A13 1.86338 0.00640 -0.00856 0.03592 0.02522 1.88860 A14 1.86391 0.00631 -0.00854 0.04628 0.03767 1.90158 A15 1.93905 -0.00829 0.00509 -0.05780 -0.05371 1.88534 A16 1.86393 0.00631 -0.00854 0.04628 0.03768 1.90160 A17 1.93907 -0.00829 0.00509 -0.05780 -0.05372 1.88536 A18 1.98797 -0.00095 0.01391 -0.00320 0.01063 1.99860 A19 1.90338 -0.00329 -0.00132 -0.04635 -0.05151 1.85187 A20 1.90309 -0.00316 -0.00137 -0.04565 -0.05089 1.85220 A21 1.90315 -0.00317 -0.00136 -0.04571 -0.05093 1.85221 D1 1.06565 0.00519 0.00372 0.06981 0.07201 1.13766 D2 -3.14112 -0.00242 0.00047 -0.03935 -0.03910 3.10296 D3 3.13738 0.00244 -0.00044 0.03986 0.03964 -3.10616 D4 -1.06939 -0.00517 -0.00369 -0.06930 -0.07147 -1.14086 D5 -1.04007 0.00383 0.00164 0.05498 0.05598 -0.98409 D6 1.03635 -0.00378 -0.00161 -0.05417 -0.05514 0.98121 D7 -3.13971 -0.00243 0.00045 -0.03972 -0.03949 3.10399 D8 1.06710 0.00517 0.00371 0.06941 0.07160 1.13870 D9 -1.06799 -0.00518 -0.00371 -0.06967 -0.07186 -1.13985 D10 3.13881 0.00242 -0.00045 0.03946 0.03923 -3.10514 D11 1.03778 -0.00382 -0.00162 -0.05483 -0.05580 0.98198 D12 -1.03860 0.00378 0.00164 0.05430 0.05529 -0.98331 D13 1.06712 0.00523 0.00369 0.06989 0.07206 1.13919 D14 -3.13950 -0.00245 0.00046 -0.03965 -0.03943 3.10425 D15 3.13888 0.00245 -0.00046 0.03967 0.03945 -3.10485 D16 -1.06774 -0.00523 -0.00369 -0.06988 -0.07205 -1.13979 D17 -1.03857 0.00384 0.00162 0.05478 0.05576 -0.98281 D18 1.03799 -0.00384 -0.00161 -0.05477 -0.05574 0.98225 Item Value Threshold Converged? Maximum Force 0.028189 0.000450 NO RMS Force 0.008453 0.000300 NO Maximum Displacement 0.158235 0.001800 NO RMS Displacement 0.028645 0.001200 NO Predicted change in Energy=-7.211329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215673 1.246160 1.432527 2 1 0 -1.589369 2.277244 1.441606 3 1 0 -1.588754 0.738218 2.330109 4 1 0 -0.114106 1.264477 1.463059 5 6 0 -1.218248 1.248062 -1.432355 6 1 0 -1.591164 0.739909 -2.329889 7 1 0 -1.593768 2.278487 -1.440615 8 1 0 -0.116740 1.268272 -1.463821 9 6 0 -1.213212 -1.234318 -0.001540 10 1 0 -1.584828 -1.758850 0.887097 11 1 0 -1.586905 -1.757907 -0.889859 12 1 0 -0.111616 -1.268495 -0.002829 13 16 0 -1.905867 0.418760 0.000160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096752 0.000000 3 H 1.096744 1.777087 0.000000 4 H 1.102142 1.789568 1.789779 0.000000 5 C 2.864884 3.075158 3.814886 3.098842 0.000000 6 H 3.814847 4.072785 4.659999 4.104063 1.096747 7 H 3.076297 2.882225 4.073182 3.413054 1.096749 8 H 3.097898 3.410009 4.103863 2.926884 1.102142 9 C 2.865193 3.815132 3.077096 3.097913 2.865217 10 H 3.076338 4.074009 2.884034 3.411050 3.815201 11 H 3.815194 4.660276 4.074167 4.103677 3.076696 12 H 3.098819 4.103950 3.413420 2.926565 3.098587 13 S 1.792382 2.373162 2.373031 2.462868 1.792390 6 7 8 9 10 6 H 0.000000 7 H 1.777086 0.000000 8 H 1.789739 1.789605 0.000000 9 C 3.075977 3.815175 3.098947 0.000000 10 H 4.073430 4.660301 4.104334 1.096771 0.000000 11 H 2.883191 4.073801 3.413001 1.096768 1.776957 12 H 3.411445 4.104276 2.927406 1.102127 1.789629 13 S 2.373037 2.373146 2.462902 1.792329 2.373122 11 12 13 11 H 0.000000 12 H 1.789643 0.000000 13 S 2.373131 2.462961 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9948227 5.9932130 3.5947767 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.6278998846 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680117870 A.U. after 11 cycles Convg = 0.3430D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012851067 0.007940850 0.013767489 2 1 -0.001037391 -0.003200503 -0.001849032 3 1 -0.001004756 -0.000011479 -0.003699481 4 1 -0.005807005 -0.002656327 -0.004593779 5 6 0.012827793 0.007956690 -0.013777779 6 1 -0.001007192 -0.000012093 0.003699923 7 1 -0.001024706 -0.003201814 0.001850627 8 1 -0.005800474 -0.002669337 0.004596852 9 6 0.012920659 -0.015931878 -0.000017581 10 1 -0.001021598 0.003212553 -0.001835871 11 1 -0.001017003 0.003211768 0.001840311 12 1 -0.005800991 0.005350290 0.000009531 13 16 -0.015078401 0.000011280 0.000008788 ------------------------------------------------------------------- Cartesian Forces: Max 0.015931878 RMS 0.006713860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006256955 RMS 0.003404277 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.21D-03 R= 1.70D+00 SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0967D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05980 0.09318 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09953 Eigenvalues --- 0.14557 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16495 0.16499 Eigenvalues --- 0.17582 0.31900 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37400 Eigenvalues --- 0.38666 0.87536 0.87536 RFO step: Lambda=-2.66705462D-03 EMin= 4.73556321D-02 Quartic linear search produced a step of 0.49057. Iteration 1 RMS(Cart)= 0.04925831 RMS(Int)= 0.00276876 Iteration 2 RMS(Cart)= 0.00309154 RMS(Int)= 0.00136299 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00136299 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07256 -0.00267 0.00184 -0.00848 -0.00664 2.06592 R2 2.07255 -0.00268 0.00183 -0.00851 -0.00668 2.06587 R3 2.08275 -0.00597 -0.00581 -0.01354 -0.01935 2.06340 R4 3.38711 0.00579 0.05553 0.00033 0.05585 3.44297 R5 2.07255 -0.00268 0.00184 -0.00851 -0.00667 2.06588 R6 2.07256 -0.00267 0.00183 -0.00847 -0.00664 2.06592 R7 2.08275 -0.00597 -0.00580 -0.01355 -0.01935 2.06339 R8 3.38713 0.00579 0.05553 0.00033 0.05585 3.44298 R9 2.07260 -0.00267 0.00184 -0.00849 -0.00664 2.06596 R10 2.07259 -0.00267 0.00184 -0.00848 -0.00664 2.06595 R11 2.08272 -0.00597 -0.00575 -0.01362 -0.01937 2.06335 R12 3.38701 0.00578 0.05556 0.00027 0.05583 3.44284 A1 1.88886 0.00206 0.01237 0.00471 0.01564 1.90450 A2 1.90149 0.00433 0.01850 0.02028 0.03827 1.93976 A3 1.88535 -0.00209 -0.02619 0.00441 -0.02265 1.86270 A4 1.90183 0.00431 0.01868 0.01993 0.03810 1.93993 A5 1.88519 -0.00209 -0.02631 0.00451 -0.02268 1.86251 A6 1.99839 -0.00621 0.00482 -0.05168 -0.04736 1.95103 A7 1.88886 0.00206 0.01237 0.00470 0.01564 1.90450 A8 1.90176 0.00431 0.01866 0.01997 0.03812 1.93988 A9 1.88519 -0.00209 -0.02629 0.00449 -0.02268 1.86251 A10 1.90155 0.00432 0.01853 0.02023 0.03825 1.93979 A11 1.88532 -0.00209 -0.02622 0.00445 -0.02265 1.86268 A12 1.99842 -0.00621 0.00481 -0.05167 -0.04736 1.95107 A13 1.88860 0.00208 0.01237 0.00482 0.01575 1.90435 A14 1.90158 0.00435 0.01848 0.02051 0.03847 1.94005 A15 1.88534 -0.00210 -0.02635 0.00447 -0.02276 1.86258 A16 1.90160 0.00435 0.01848 0.02050 0.03847 1.94007 A17 1.88536 -0.00210 -0.02635 0.00445 -0.02278 1.86257 A18 1.99860 -0.00626 0.00521 -0.05252 -0.04781 1.95078 A19 1.85187 -0.00182 -0.02527 -0.01692 -0.04685 1.80502 A20 1.85220 -0.00189 -0.02496 -0.01780 -0.04742 1.80478 A21 1.85221 -0.00189 -0.02499 -0.01776 -0.04740 1.80482 D1 1.13766 0.00177 0.03533 0.01251 0.04653 1.18418 D2 3.10296 -0.00197 -0.01918 -0.02255 -0.04125 3.06171 D3 -3.10616 0.00198 0.01945 0.02277 0.04174 -3.06443 D4 -1.14086 -0.00175 -0.03506 -0.01229 -0.04604 -1.18690 D5 -0.98409 0.00187 0.02746 0.01745 0.04401 -0.94008 D6 0.98121 -0.00187 -0.02705 -0.01761 -0.04376 0.93745 D7 3.10399 -0.00198 -0.01937 -0.02268 -0.04157 3.06242 D8 1.13870 0.00176 0.03512 0.01240 0.04622 1.18492 D9 -1.13985 -0.00176 -0.03525 -0.01241 -0.04635 -1.18620 D10 -3.10514 0.00197 0.01925 0.02267 0.04143 -3.06371 D11 0.98198 -0.00186 -0.02737 -0.01739 -0.04387 0.93811 D12 -0.98331 0.00187 0.02712 0.01769 0.04392 -0.93939 D13 1.13919 0.00174 0.03535 0.01206 0.04610 1.18528 D14 3.10425 -0.00195 -0.01935 -0.02242 -0.04128 3.06296 D15 -3.10485 0.00195 0.01935 0.02245 0.04132 -3.06353 D16 -1.13979 -0.00174 -0.03535 -0.01203 -0.04606 -1.18585 D17 -0.98281 0.00185 0.02735 0.01725 0.04370 -0.93911 D18 0.98225 -0.00185 -0.02734 -0.01723 -0.04368 0.93857 Item Value Threshold Converged? Maximum Force 0.006257 0.000450 NO RMS Force 0.003404 0.000300 NO Maximum Displacement 0.190372 0.001800 NO RMS Displacement 0.051177 0.001200 NO Predicted change in Energy=-2.537958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210382 1.244510 1.430081 2 1 0 -1.576579 2.274588 1.433398 3 1 0 -1.575854 0.731673 2.323691 4 1 0 -0.120205 1.214306 1.376650 5 6 0 -1.212937 1.246397 -1.429941 6 1 0 -1.578392 0.733403 -2.323474 7 1 0 -1.580781 2.275886 -1.432439 8 1 0 -0.122668 1.217870 -1.377539 9 6 0 -1.207897 -1.231052 -0.001523 10 1 0 -1.572037 -1.749793 0.889275 11 1 0 -1.574069 -1.748861 -0.892027 12 1 0 -0.117857 -1.167754 -0.002717 13 16 0 -1.980593 0.418845 0.000215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093240 0.000000 3 H 1.093211 1.781351 0.000000 4 H 1.091904 1.802345 1.802425 0.000000 5 C 2.860024 3.064004 3.806101 3.011984 0.000000 6 H 3.806026 4.060707 4.647166 4.006057 1.093216 7 H 3.065119 2.865840 4.061174 3.339343 1.093235 8 H 3.011073 3.336447 4.005901 2.754192 1.091901 9 C 2.859703 3.805843 3.065013 3.010350 2.859748 10 H 3.064166 4.061002 2.866224 3.336350 3.805899 11 H 3.805880 4.647123 4.061268 4.005118 3.064529 12 H 3.010903 4.004999 3.338526 2.752611 3.010697 13 S 1.821939 2.379290 2.379120 2.447115 1.821945 6 7 8 9 10 6 H 0.000000 7 H 1.781349 0.000000 8 H 1.802397 1.802361 0.000000 9 C 3.063954 3.805940 3.011372 0.000000 10 H 4.060549 4.647206 4.005763 1.093257 0.000000 11 H 2.865431 4.060872 3.338230 1.093254 1.781303 12 H 3.336686 4.005360 2.753427 1.091877 1.802514 13 S 2.379127 2.379275 2.447148 1.821874 2.379146 11 12 13 11 H 0.000000 12 H 1.802528 0.000000 13 S 2.379140 2.446854 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8985684 5.8973245 3.6351885 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7149491033 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683110975 A.U. after 10 cycles Convg = 0.3917D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001592597 0.000852772 0.001427497 2 1 0.000760671 -0.000732819 0.000232430 3 1 0.000778780 0.000546097 -0.000522642 4 1 -0.000523588 -0.000656416 -0.001103114 5 6 -0.001593823 0.000840557 -0.001428273 6 1 0.000774158 0.000550135 0.000523721 7 1 0.000765290 -0.000728551 -0.000230885 8 1 -0.000518902 -0.000660278 0.001103199 9 6 -0.001670962 -0.001611937 0.000003186 10 1 0.000794096 0.000171608 -0.000750453 11 1 0.000797251 0.000170352 0.000747784 12 1 -0.000584266 0.001265749 0.000000874 13 16 0.001813892 -0.000007269 -0.000003325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813892 RMS 0.000908607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002439924 RMS 0.000828948 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.99D-03 DEPred=-2.54D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0200D-01 Trust test= 1.18D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04735 0.04736 0.04736 0.05313 0.09634 Eigenvalues --- 0.09634 0.09635 0.10116 0.10116 0.10198 Eigenvalues --- 0.14554 0.15689 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18003 0.32237 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38406 0.87536 0.87536 RFO step: Lambda=-1.92610344D-04 EMin= 4.73541414D-02 Quartic linear search produced a step of 0.10699. Iteration 1 RMS(Cart)= 0.01534571 RMS(Int)= 0.00019536 Iteration 2 RMS(Cart)= 0.00017045 RMS(Int)= 0.00010624 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.00094 -0.00071 -0.00208 -0.00279 2.06313 R2 2.06587 -0.00094 -0.00071 -0.00208 -0.00279 2.06308 R3 2.06340 -0.00045 -0.00207 0.00003 -0.00204 2.06136 R4 3.44297 -0.00022 0.00598 -0.00202 0.00396 3.44692 R5 2.06588 -0.00094 -0.00071 -0.00208 -0.00279 2.06308 R6 2.06592 -0.00094 -0.00071 -0.00208 -0.00279 2.06313 R7 2.06339 -0.00045 -0.00207 0.00004 -0.00203 2.06137 R8 3.44298 -0.00022 0.00598 -0.00202 0.00395 3.44693 R9 2.06596 -0.00096 -0.00071 -0.00213 -0.00284 2.06312 R10 2.06595 -0.00096 -0.00071 -0.00213 -0.00284 2.06311 R11 2.06335 -0.00050 -0.00207 -0.00010 -0.00218 2.06117 R12 3.44284 -0.00026 0.00597 -0.00207 0.00390 3.44674 A1 1.90450 -0.00013 0.00167 0.00085 0.00244 1.90694 A2 1.93976 0.00029 0.00409 -0.00130 0.00273 1.94249 A3 1.86270 0.00105 -0.00242 0.00812 0.00563 1.86832 A4 1.93993 0.00027 0.00408 -0.00152 0.00250 1.94242 A5 1.86251 0.00103 -0.00243 0.00794 0.00544 1.86795 A6 1.95103 -0.00243 -0.00507 -0.01319 -0.01832 1.93271 A7 1.90450 -0.00013 0.00167 0.00085 0.00245 1.90694 A8 1.93988 0.00027 0.00408 -0.00150 0.00252 1.94239 A9 1.86251 0.00103 -0.00243 0.00793 0.00543 1.86794 A10 1.93979 0.00029 0.00409 -0.00131 0.00272 1.94252 A11 1.86268 0.00105 -0.00242 0.00811 0.00562 1.86830 A12 1.95107 -0.00243 -0.00507 -0.01319 -0.01832 1.93274 A13 1.90435 -0.00014 0.00168 0.00090 0.00250 1.90685 A14 1.94005 0.00025 0.00412 -0.00167 0.00238 1.94243 A15 1.86258 0.00108 -0.00244 0.00832 0.00581 1.86839 A16 1.94007 0.00025 0.00412 -0.00168 0.00237 1.94244 A17 1.86257 0.00108 -0.00244 0.00832 0.00582 1.86839 A18 1.95078 -0.00244 -0.00512 -0.01325 -0.01843 1.93236 A19 1.80502 -0.00030 -0.00501 -0.00196 -0.00734 1.79767 A20 1.80478 -0.00033 -0.00507 -0.00210 -0.00753 1.79725 A21 1.80482 -0.00033 -0.00507 -0.00213 -0.00757 1.79725 D1 1.18418 -0.00014 0.00498 -0.00234 0.00256 1.18674 D2 3.06171 -0.00070 -0.00441 -0.00596 -0.01031 3.05140 D3 -3.06443 0.00072 0.00447 0.00644 0.01084 -3.05359 D4 -1.18690 0.00016 -0.00493 0.00281 -0.00203 -1.18893 D5 -0.94008 0.00028 0.00471 0.00186 0.00650 -0.93358 D6 0.93745 -0.00028 -0.00468 -0.00176 -0.00637 0.93108 D7 3.06242 -0.00072 -0.00445 -0.00633 -0.01071 3.05171 D8 1.18492 -0.00016 0.00495 -0.00273 0.00213 1.18705 D9 -1.18620 0.00014 -0.00496 0.00245 -0.00243 -1.18864 D10 -3.06371 0.00070 0.00443 0.00604 0.01041 -3.05329 D11 0.93811 -0.00027 -0.00469 -0.00177 -0.00639 0.93172 D12 -0.93939 0.00029 0.00470 0.00183 0.00646 -0.93293 D13 1.18528 -0.00018 0.00493 -0.00281 0.00204 1.18733 D14 3.06296 -0.00071 -0.00442 -0.00630 -0.01066 3.05231 D15 -3.06353 0.00071 0.00442 0.00632 0.01067 -3.05286 D16 -1.18585 0.00018 -0.00493 0.00282 -0.00202 -1.18787 D17 -0.93911 0.00027 0.00468 0.00175 0.00635 -0.93276 D18 0.93857 -0.00027 -0.00467 -0.00175 -0.00635 0.93222 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.056586 0.001800 NO RMS Displacement 0.015394 0.001200 NO Predicted change in Energy=-1.253820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213643 1.243035 1.427566 2 1 0 -1.569486 2.275148 1.435561 3 1 0 -1.568651 0.732762 2.325048 4 1 0 -0.126382 1.199407 1.350989 5 6 0 -1.216176 1.244876 -1.427424 6 1 0 -1.571271 0.734509 -2.324822 7 1 0 -1.573571 2.276456 -1.434576 8 1 0 -0.128778 1.202808 -1.351916 9 6 0 -1.211298 -1.227892 -0.001521 10 1 0 -1.564747 -1.751613 0.888824 11 1 0 -1.566768 -1.750675 -0.891612 12 1 0 -0.124300 -1.137810 -0.002700 13 16 0 -1.995181 0.419008 0.000234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091762 0.000000 3 H 1.091734 1.780489 0.000000 4 H 1.090827 1.801921 1.801857 0.000000 5 C 2.854992 3.063163 3.803623 2.984844 0.000000 6 H 3.803539 4.063748 4.649871 3.976860 1.091737 7 H 3.064207 2.870140 4.064209 3.318699 1.091760 8 H 2.983969 3.315958 3.976712 2.702908 1.090828 9 C 2.854431 3.803260 3.063460 2.982969 2.854435 10 H 3.062913 4.063711 2.869647 3.315269 3.803348 11 H 3.803365 4.650052 4.063787 3.975797 3.063223 12 H 2.983413 3.975605 3.317167 2.700938 2.983157 13 S 1.824034 2.384667 2.384351 2.434332 1.824038 6 7 8 9 10 6 H 0.000000 7 H 1.780490 0.000000 8 H 1.801843 1.801938 0.000000 9 C 3.062405 3.803333 2.983910 0.000000 10 H 4.063049 4.650119 3.976371 1.091754 0.000000 11 H 2.868841 4.063575 3.317041 1.091752 1.780438 12 H 3.315352 3.975912 2.701648 1.090725 1.801793 13 S 2.384350 2.384649 2.434361 1.823939 2.384630 11 12 13 11 H 0.000000 12 H 1.801801 0.000000 13 S 2.384628 2.433904 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8984998 5.8962034 3.6508266 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7813294878 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683258643 A.U. after 9 cycles Convg = 0.8770D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139988 -0.000200968 -0.000369577 2 1 0.000378171 0.000034138 -0.000017314 3 1 0.000387961 -0.000044970 0.000023634 4 1 0.000293710 -0.000010427 -0.000031003 5 6 -0.001137746 -0.000207890 0.000370598 6 1 0.000384940 -0.000041622 -0.000023682 7 1 0.000382361 0.000036266 0.000018379 8 1 0.000295310 -0.000013955 0.000029584 9 6 -0.001213274 0.000445512 0.000004647 10 1 0.000377598 0.000006438 0.000049506 11 1 0.000377951 0.000007335 -0.000050967 12 1 0.000299082 0.000012457 -0.000000580 13 16 0.000313923 -0.000022313 -0.000003224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213274 RMS 0.000388054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000481517 RMS 0.000240656 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 4 5 6 DE= -1.48D-04 DEPred=-1.25D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.4270D+00 1.4948D-01 Trust test= 1.18D+00 RLast= 4.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04680 0.04736 0.04736 0.04766 0.09215 Eigenvalues --- 0.09718 0.09718 0.09719 0.10086 0.10087 Eigenvalues --- 0.15568 0.15575 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16239 Eigenvalues --- 0.17066 0.32458 0.37123 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39093 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.55304285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21926 -0.21926 Iteration 1 RMS(Cart)= 0.00541129 RMS(Int)= 0.00001939 Iteration 2 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06313 -0.00009 -0.00061 0.00006 -0.00055 2.06258 R2 2.06308 -0.00008 -0.00061 0.00008 -0.00053 2.06255 R3 2.06136 0.00029 -0.00045 0.00106 0.00061 2.06197 R4 3.44692 -0.00045 0.00087 -0.00176 -0.00089 3.44603 R5 2.06308 -0.00009 -0.00061 0.00008 -0.00053 2.06255 R6 2.06313 -0.00009 -0.00061 0.00006 -0.00055 2.06258 R7 2.06137 0.00029 -0.00044 0.00106 0.00062 2.06198 R8 3.44693 -0.00045 0.00087 -0.00176 -0.00089 3.44604 R9 2.06312 -0.00009 -0.00062 0.00008 -0.00054 2.06257 R10 2.06311 -0.00009 -0.00062 0.00008 -0.00054 2.06257 R11 2.06117 0.00031 -0.00048 0.00112 0.00065 2.06182 R12 3.44674 -0.00048 0.00086 -0.00179 -0.00094 3.44581 A1 1.90694 0.00006 0.00054 0.00153 0.00205 1.90899 A2 1.94249 -0.00022 0.00060 -0.00233 -0.00173 1.94076 A3 1.86832 0.00032 0.00123 0.00148 0.00271 1.87103 A4 1.94242 -0.00022 0.00055 -0.00231 -0.00176 1.94066 A5 1.86795 0.00032 0.00119 0.00152 0.00271 1.87066 A6 1.93271 -0.00022 -0.00402 0.00042 -0.00360 1.92911 A7 1.90694 0.00006 0.00054 0.00153 0.00204 1.90899 A8 1.94239 -0.00022 0.00055 -0.00230 -0.00175 1.94064 A9 1.86794 0.00032 0.00119 0.00152 0.00270 1.87065 A10 1.94252 -0.00022 0.00060 -0.00233 -0.00173 1.94078 A11 1.86830 0.00032 0.00123 0.00149 0.00272 1.87102 A12 1.93274 -0.00022 -0.00402 0.00041 -0.00361 1.92913 A13 1.90685 0.00007 0.00055 0.00159 0.00212 1.90897 A14 1.94243 -0.00023 0.00052 -0.00237 -0.00185 1.94058 A15 1.86839 0.00032 0.00127 0.00145 0.00272 1.87111 A16 1.94244 -0.00023 0.00052 -0.00238 -0.00186 1.94059 A17 1.86839 0.00032 0.00128 0.00143 0.00270 1.87109 A18 1.93236 -0.00020 -0.00404 0.00058 -0.00346 1.92890 A19 1.79767 -0.00019 -0.00161 -0.00176 -0.00340 1.79428 A20 1.79725 -0.00017 -0.00165 -0.00152 -0.00320 1.79405 A21 1.79725 -0.00017 -0.00166 -0.00154 -0.00323 1.79402 D1 1.18674 -0.00004 0.00056 -0.00007 0.00048 1.18722 D2 3.05140 -0.00033 -0.00226 -0.00274 -0.00501 3.04639 D3 -3.05359 0.00035 0.00238 0.00321 0.00559 -3.04800 D4 -1.18893 0.00006 -0.00045 0.00053 0.00010 -1.18883 D5 -0.93358 0.00016 0.00142 0.00160 0.00302 -0.93056 D6 0.93108 -0.00014 -0.00140 -0.00108 -0.00247 0.92861 D7 3.05171 -0.00035 -0.00235 -0.00311 -0.00546 3.04625 D8 1.18705 -0.00006 0.00047 -0.00045 0.00000 1.18706 D9 -1.18864 0.00004 -0.00053 0.00017 -0.00035 -1.18899 D10 -3.05329 0.00033 0.00228 0.00283 0.00511 -3.04818 D11 0.93172 -0.00015 -0.00140 -0.00150 -0.00289 0.92883 D12 -0.93293 0.00014 0.00142 0.00116 0.00257 -0.93036 D13 1.18733 -0.00004 0.00045 -0.00022 0.00021 1.18754 D14 3.05231 -0.00035 -0.00234 -0.00306 -0.00540 3.04691 D15 -3.05286 0.00035 0.00234 0.00307 0.00541 -3.04744 D16 -1.18787 0.00004 -0.00044 0.00023 -0.00020 -1.18807 D17 -0.93276 0.00015 0.00139 0.00142 0.00280 -0.92995 D18 0.93222 -0.00016 -0.00139 -0.00142 -0.00281 0.92942 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.017457 0.001800 NO RMS Displacement 0.005423 0.001200 NO Predicted change in Energy=-1.374718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215627 1.241807 1.425269 2 1 0 -1.566508 2.275294 1.435085 3 1 0 -1.565169 0.732145 2.324900 4 1 0 -0.128627 1.194968 1.342530 5 6 0 -1.218138 1.243613 -1.425122 6 1 0 -1.567863 0.733924 -2.324668 7 1 0 -1.570463 2.276615 -1.434065 8 1 0 -0.130990 1.198214 -1.343494 9 6 0 -1.213411 -1.225372 -0.001519 10 1 0 -1.561636 -1.751271 0.889249 11 1 0 -1.563661 -1.750308 -0.892060 12 1 0 -0.126646 -1.128572 -0.002698 13 16 0 -2.001511 0.418963 0.000244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091471 0.000000 3 H 1.091453 1.781314 0.000000 4 H 1.091150 1.800880 1.800807 0.000000 5 C 2.850393 3.060476 3.800618 2.974777 0.000000 6 H 3.800532 4.063443 4.649569 3.966397 1.091455 7 H 3.061459 2.869154 4.063894 3.310337 1.091470 8 H 2.973952 3.307766 3.966259 2.686028 1.091153 9 C 2.850035 3.800417 3.060691 2.973427 2.850009 10 H 3.060319 4.063395 2.868529 3.307461 3.800477 11 H 3.800512 4.649848 4.063423 3.965774 3.060572 12 H 2.973830 3.965694 3.308977 2.684861 2.973534 13 S 1.823562 2.386202 2.385896 2.431379 1.823565 6 7 8 9 10 6 H 0.000000 7 H 1.781313 0.000000 8 H 1.800798 1.800898 0.000000 9 C 3.059656 3.800471 2.974273 0.000000 10 H 4.062695 4.649917 3.966277 1.091466 0.000000 11 H 2.867716 4.063241 3.309097 1.091465 1.781310 12 H 3.307195 3.965945 2.685459 1.091067 1.800699 13 S 2.385889 2.386193 2.431402 1.823442 2.386154 11 12 13 11 H 0.000000 12 H 1.800703 0.000000 13 S 2.386138 2.431047 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9032536 5.9017281 3.6614229 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8746726929 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. 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=19065911. SCF Done: E(RB3LYP) = -517.683275888 A.U. after 7 cycles Convg = 0.7326D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378232 -0.000216467 -0.000364451 2 1 0.000105345 0.000116237 -0.000026283 3 1 0.000117095 -0.000087365 0.000087856 4 1 0.000157179 0.000058598 0.000078572 5 6 -0.000375081 -0.000219947 0.000365588 6 1 0.000114608 -0.000084841 -0.000088382 7 1 0.000109224 0.000117344 0.000027882 8 1 0.000157450 0.000054890 -0.000080501 9 6 -0.000418057 0.000439435 0.000003488 10 1 0.000096709 -0.000029469 0.000118975 11 1 0.000096889 -0.000029034 -0.000119611 12 1 0.000158771 -0.000109726 -0.000000205 13 16 0.000058101 -0.000009656 -0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439435 RMS 0.000181204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262024 RMS 0.000103316 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 4 5 6 7 DE= -1.72D-05 DEPred=-1.37D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.4270D+00 5.7595D-02 Trust test= 1.25D+00 RLast= 1.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04363 0.04736 0.04736 0.04789 0.07889 Eigenvalues --- 0.09733 0.09733 0.09733 0.10066 0.10067 Eigenvalues --- 0.14479 0.15519 0.15523 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18857 0.31332 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37810 Eigenvalues --- 0.38985 0.87534 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.47453257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67712 -0.83395 0.15683 Iteration 1 RMS(Cart)= 0.00148063 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06258 0.00008 0.00007 0.00015 0.00022 2.06280 R2 2.06255 0.00008 0.00008 0.00014 0.00022 2.06276 R3 2.06197 0.00015 0.00073 -0.00017 0.00056 2.06254 R4 3.44603 -0.00024 -0.00122 -0.00026 -0.00148 3.44455 R5 2.06255 0.00008 0.00008 0.00014 0.00022 2.06277 R6 2.06258 0.00008 0.00007 0.00015 0.00022 2.06280 R7 2.06198 0.00015 0.00073 -0.00017 0.00056 2.06254 R8 3.44604 -0.00024 -0.00123 -0.00026 -0.00148 3.44456 R9 2.06257 0.00008 0.00008 0.00015 0.00022 2.06280 R10 2.06257 0.00008 0.00008 0.00015 0.00022 2.06279 R11 2.06182 0.00015 0.00078 -0.00018 0.00060 2.06242 R12 3.44581 -0.00026 -0.00125 -0.00028 -0.00153 3.44428 A1 1.90899 0.00004 0.00100 -0.00003 0.00097 1.90997 A2 1.94076 -0.00013 -0.00160 -0.00005 -0.00165 1.93911 A3 1.87103 0.00006 0.00095 0.00005 0.00100 1.87203 A4 1.94066 -0.00013 -0.00158 -0.00002 -0.00161 1.93906 A5 1.87066 0.00007 0.00098 0.00014 0.00112 1.87179 A6 1.92911 0.00010 0.00044 -0.00008 0.00036 1.92947 A7 1.90899 0.00004 0.00100 -0.00003 0.00097 1.90996 A8 1.94064 -0.00013 -0.00158 -0.00002 -0.00160 1.93904 A9 1.87065 0.00007 0.00098 0.00014 0.00112 1.87177 A10 1.94078 -0.00013 -0.00160 -0.00005 -0.00165 1.93913 A11 1.87102 0.00006 0.00096 0.00005 0.00101 1.87202 A12 1.92913 0.00010 0.00043 -0.00008 0.00035 1.92949 A13 1.90897 0.00004 0.00105 -0.00006 0.00099 1.90997 A14 1.94058 -0.00013 -0.00162 -0.00001 -0.00164 1.93895 A15 1.87111 0.00006 0.00093 0.00006 0.00099 1.87210 A16 1.94059 -0.00013 -0.00163 -0.00001 -0.00164 1.93895 A17 1.87109 0.00006 0.00092 0.00006 0.00098 1.87207 A18 1.92890 0.00012 0.00055 -0.00003 0.00052 1.92941 A19 1.79428 -0.00007 -0.00115 0.00003 -0.00111 1.79317 A20 1.79405 -0.00005 -0.00099 0.00013 -0.00085 1.79319 A21 1.79402 -0.00005 -0.00100 0.00012 -0.00087 1.79315 D1 1.18722 0.00000 -0.00008 0.00009 0.00002 1.18724 D2 3.04639 -0.00009 -0.00177 0.00027 -0.00150 3.04489 D3 -3.04800 0.00011 0.00208 0.00015 0.00224 -3.04577 D4 -1.18883 0.00002 0.00039 0.00033 0.00071 -1.18811 D5 -0.93056 0.00006 0.00102 0.00017 0.00119 -0.92937 D6 0.92861 -0.00003 -0.00067 0.00034 -0.00033 0.92828 D7 3.04625 -0.00011 -0.00202 -0.00007 -0.00208 3.04417 D8 1.18706 -0.00002 -0.00033 -0.00025 -0.00058 1.18648 D9 -1.18899 0.00001 0.00014 -0.00001 0.00013 -1.18885 D10 -3.04818 0.00010 0.00183 -0.00019 0.00164 -3.04654 D11 0.92883 -0.00005 -0.00096 -0.00008 -0.00104 0.92779 D12 -0.93036 0.00003 0.00073 -0.00026 0.00047 -0.92989 D13 1.18754 0.00000 -0.00018 -0.00005 -0.00022 1.18732 D14 3.04691 -0.00011 -0.00199 0.00006 -0.00193 3.04498 D15 -3.04744 0.00011 0.00199 -0.00005 0.00194 -3.04550 D16 -1.18807 0.00000 0.00018 0.00005 0.00023 -1.18784 D17 -0.92995 0.00005 0.00090 -0.00005 0.00085 -0.92910 D18 0.92942 -0.00005 -0.00091 0.00006 -0.00085 0.92856 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.003638 0.001800 NO RMS Displacement 0.001482 0.001200 NO Predicted change in Energy=-2.154983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216446 1.241193 1.424027 2 1 0 -1.565777 2.275321 1.434450 3 1 0 -1.563706 0.731464 2.324643 4 1 0 -0.129193 1.194507 1.340605 5 6 0 -1.218934 1.242972 -1.423880 6 1 0 -1.566487 0.733302 -2.324417 7 1 0 -1.569580 2.276662 -1.433371 8 1 0 -0.131533 1.197589 -1.341627 9 6 0 -1.214367 -1.224151 -0.001515 10 1 0 -1.560790 -1.750805 0.889654 11 1 0 -1.562808 -1.749828 -0.892474 12 1 0 -0.127309 -1.127088 -0.002693 13 16 0 -2.003320 0.418879 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091568 1.782117 0.000000 4 H 1.091448 1.800205 1.800157 0.000000 5 C 2.847909 3.058773 3.798938 2.971912 0.000000 6 H 3.798857 4.062869 4.649061 3.963699 1.091569 7 H 3.059677 2.867824 4.063291 3.307675 1.091585 8 H 2.971158 3.305324 3.963575 2.682235 1.091451 9 C 2.847823 3.798919 3.058999 2.971329 2.847778 10 H 3.058787 4.062821 2.867204 3.305706 3.798948 11 H 3.798994 4.649345 4.062838 3.963711 3.059003 12 H 2.971617 3.963705 3.306651 2.682211 2.971297 13 S 1.822779 2.386370 2.386166 2.431155 1.822781 6 7 8 9 10 6 H 0.000000 7 H 1.782114 0.000000 8 H 1.800148 1.800221 0.000000 9 C 3.058020 3.798957 2.972079 0.000000 10 H 4.062151 4.649410 3.964142 1.091584 0.000000 11 H 2.866428 4.062664 3.307198 1.091584 1.782129 12 H 3.304950 3.963900 2.682701 1.091384 1.800049 13 S 2.386157 2.386367 2.431173 1.822634 2.386295 11 12 13 11 H 0.000000 12 H 1.800049 0.000000 13 S 2.386271 2.430934 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9069686 5.9065146 3.6663079 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9350778299 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. 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=19065911. SCF Done: E(RB3LYP) = -517.683278453 A.U. after 6 cycles Convg = 0.5901D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022097 -0.000016717 -0.000013834 2 1 -0.000007257 -0.000000194 0.000004844 3 1 0.000003529 -0.000003774 -0.000000233 4 1 -0.000004401 0.000004249 -0.000009570 5 6 0.000024450 -0.000018739 0.000014251 6 1 0.000001239 -0.000001630 -0.000000156 7 1 -0.000003690 0.000000717 -0.000003011 8 1 -0.000004030 0.000000628 0.000007879 9 6 -0.000004426 0.000032813 0.000002376 10 1 -0.000014954 -0.000000100 -0.000000554 11 1 -0.000014435 -0.000000065 0.000000509 12 1 -0.000014502 -0.000000648 0.000000355 13 16 0.000016380 0.000003460 -0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032813 RMS 0.000010721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039141 RMS 0.000008980 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 4 5 6 7 8 DE= -2.57D-06 DEPred=-2.15D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 7.97D-03 DXNew= 1.4270D+00 2.3913D-02 Trust test= 1.19D+00 RLast= 7.97D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04254 0.04736 0.04736 0.04923 0.08055 Eigenvalues --- 0.09730 0.09730 0.09732 0.10057 0.10057 Eigenvalues --- 0.13547 0.15507 0.15510 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17933 0.30322 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37285 Eigenvalues --- 0.38765 0.87528 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11260 -0.17717 0.08136 -0.01680 Iteration 1 RMS(Cart)= 0.00016803 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06281 R2 2.06276 0.00000 0.00001 -0.00001 0.00000 2.06277 R3 2.06254 -0.00001 -0.00001 0.00000 -0.00001 2.06253 R4 3.44455 -0.00002 -0.00004 -0.00004 -0.00009 3.44447 R5 2.06277 0.00000 0.00001 -0.00001 0.00000 2.06277 R6 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06280 R7 2.06254 -0.00001 -0.00001 0.00000 -0.00001 2.06254 R8 3.44456 -0.00002 -0.00004 -0.00005 -0.00009 3.44447 R9 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06280 R10 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06280 R11 2.06242 -0.00001 -0.00001 0.00000 -0.00001 2.06240 R12 3.44428 -0.00004 -0.00005 -0.00007 -0.00011 3.44417 A1 1.90997 0.00000 0.00002 -0.00002 0.00000 1.90996 A2 1.93911 0.00001 -0.00003 0.00003 0.00000 1.93911 A3 1.87203 -0.00001 0.00003 -0.00004 0.00000 1.87202 A4 1.93906 0.00001 -0.00003 0.00004 0.00002 1.93907 A5 1.87179 0.00000 0.00004 -0.00001 0.00003 1.87181 A6 1.92947 -0.00001 -0.00004 0.00000 -0.00004 1.92943 A7 1.90996 0.00000 0.00002 -0.00002 0.00000 1.90996 A8 1.93904 0.00001 -0.00003 0.00004 0.00002 1.93905 A9 1.87177 0.00000 0.00004 -0.00001 0.00003 1.87180 A10 1.93913 0.00001 -0.00003 0.00003 0.00000 1.93914 A11 1.87202 0.00000 0.00003 -0.00004 0.00000 1.87202 A12 1.92949 -0.00001 -0.00004 0.00000 -0.00004 1.92945 A13 1.90997 0.00000 0.00002 -0.00004 -0.00002 1.90994 A14 1.93895 0.00001 -0.00002 0.00004 0.00001 1.93896 A15 1.87210 0.00000 0.00003 -0.00003 0.00001 1.87210 A16 1.93895 0.00001 -0.00003 0.00004 0.00001 1.93896 A17 1.87207 0.00000 0.00003 -0.00003 0.00001 1.87207 A18 1.92941 0.00000 -0.00003 0.00001 -0.00002 1.92940 A19 1.79317 -0.00001 -0.00003 -0.00006 -0.00009 1.79308 A20 1.79319 0.00000 -0.00002 -0.00003 -0.00004 1.79315 A21 1.79315 0.00000 -0.00002 -0.00003 -0.00004 1.79311 D1 1.18724 0.00001 0.00001 0.00026 0.00028 1.18752 D2 3.04489 0.00001 -0.00002 0.00021 0.00019 3.04508 D3 -3.04577 0.00001 0.00007 0.00021 0.00028 -3.04548 D4 -1.18811 0.00001 0.00004 0.00016 0.00020 -1.18792 D5 -0.92937 0.00001 0.00005 0.00025 0.00030 -0.92907 D6 0.92828 0.00001 0.00002 0.00019 0.00021 0.92849 D7 3.04417 -0.00001 -0.00006 -0.00013 -0.00019 3.04397 D8 1.18648 0.00000 -0.00003 -0.00007 -0.00010 1.18638 D9 -1.18885 -0.00001 0.00000 -0.00018 -0.00018 -1.18904 D10 -3.04654 -0.00001 0.00003 -0.00013 -0.00010 -3.04663 D11 0.92779 -0.00001 -0.00004 -0.00017 -0.00021 0.92759 D12 -0.92989 -0.00001 0.00000 -0.00011 -0.00012 -0.93001 D13 1.18732 0.00001 0.00000 0.00008 0.00008 1.18739 D14 3.04498 0.00000 -0.00005 0.00000 -0.00005 3.04494 D15 -3.04550 0.00000 0.00005 0.00001 0.00006 -3.04545 D16 -1.18784 -0.00001 0.00001 -0.00007 -0.00007 -1.18791 D17 -0.92910 0.00000 0.00002 0.00004 0.00006 -0.92904 D18 0.92856 0.00000 -0.00002 -0.00004 -0.00006 0.92850 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.526646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8228 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0915 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8228 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4329 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1029 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2592 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0998 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2454 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5504 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4327 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0986 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2446 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.1042 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2589 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5515 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4331 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0934 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2633 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0934 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2616 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5472 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.741 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7425 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7401 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0238 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4595 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.5095 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0739 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2491 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.1866 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4178 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 67.9804 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.1163 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.5538 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.1587 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2788 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0283 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4647 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4945 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0581 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2336 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216446 1.241193 1.424027 2 1 0 -1.565777 2.275321 1.434450 3 1 0 -1.563706 0.731464 2.324643 4 1 0 -0.129193 1.194507 1.340605 5 6 0 -1.218934 1.242972 -1.423880 6 1 0 -1.566487 0.733302 -2.324417 7 1 0 -1.569580 2.276662 -1.433371 8 1 0 -0.131533 1.197589 -1.341627 9 6 0 -1.214367 -1.224151 -0.001515 10 1 0 -1.560790 -1.750805 0.889654 11 1 0 -1.562808 -1.749828 -0.892474 12 1 0 -0.127309 -1.127088 -0.002693 13 16 0 -2.003320 0.418879 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091568 1.782117 0.000000 4 H 1.091448 1.800205 1.800157 0.000000 5 C 2.847909 3.058773 3.798938 2.971912 0.000000 6 H 3.798857 4.062869 4.649061 3.963699 1.091569 7 H 3.059677 2.867824 4.063291 3.307675 1.091585 8 H 2.971158 3.305324 3.963575 2.682235 1.091451 9 C 2.847823 3.798919 3.058999 2.971329 2.847778 10 H 3.058787 4.062821 2.867204 3.305706 3.798948 11 H 3.798994 4.649345 4.062838 3.963711 3.059003 12 H 2.971617 3.963705 3.306651 2.682211 2.971297 13 S 1.822779 2.386370 2.386166 2.431155 1.822781 6 7 8 9 10 6 H 0.000000 7 H 1.782114 0.000000 8 H 1.800148 1.800221 0.000000 9 C 3.058020 3.798957 2.972079 0.000000 10 H 4.062151 4.649410 3.964142 1.091584 0.000000 11 H 2.866428 4.062664 3.307198 1.091584 1.782129 12 H 3.304950 3.963900 2.682701 1.091384 1.800049 13 S 2.386157 2.386367 2.431173 1.822634 2.386295 11 12 13 11 H 0.000000 12 H 1.800049 0.000000 13 S 2.386271 2.430934 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9069686 5.9065146 3.6663079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16707 -10.41828 -10.41828 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92090 -0.81207 -0.66853 -0.66214 -0.66213 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60268 -0.58063 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17629 -0.17625 -0.13432 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05806 -0.05754 -0.02777 -0.02774 -0.00496 Alpha virt. eigenvalues -- -0.00491 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25276 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48794 0.48797 0.56393 Alpha virt. eigenvalues -- 0.58599 0.59305 0.59310 0.65038 0.65040 Alpha virt. eigenvalues -- 0.65518 0.66936 0.71068 0.71070 0.71730 Alpha virt. eigenvalues -- 0.71733 0.71839 0.80384 0.80389 1.09266 Alpha virt. eigenvalues -- 1.10796 1.10804 1.21620 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31728 1.31729 1.39907 1.74933 1.81885 Alpha virt. eigenvalues -- 1.81888 1.82557 1.82573 1.84394 1.84395 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91311 Alpha virt. eigenvalues -- 2.15000 2.15002 2.15224 2.15335 2.16386 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42214 2.42225 2.59520 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99011 3.18689 3.20241 Alpha virt. eigenvalues -- 3.20242 3.21843 3.22610 3.22616 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162881 0.381891 0.381885 0.376159 -0.030106 0.002099 2 H 0.381891 0.462060 -0.014799 -0.018442 -0.000571 0.000001 3 H 0.381885 -0.014799 0.462095 -0.018448 0.002099 -0.000053 4 H 0.376159 -0.018442 -0.018448 0.492253 -0.004100 0.000005 5 C -0.030106 -0.000571 0.002099 -0.004100 5.162883 0.381880 6 H 0.002099 0.000001 -0.000053 0.000005 0.381880 0.462122 7 H -0.000568 0.001491 0.000000 -0.000282 0.381896 -0.014799 8 H -0.004104 -0.000283 0.000005 0.004027 0.376159 -0.018445 9 C -0.030097 0.002098 -0.000572 -0.004102 -0.030101 -0.000576 10 H -0.000574 0.000001 0.001493 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000575 0.001496 12 H -0.004103 0.000005 -0.000282 0.004028 -0.004102 -0.000283 13 S 0.250604 -0.030576 -0.030592 -0.032224 0.250606 -0.030589 7 8 9 10 11 12 1 C -0.000568 -0.004104 -0.030097 -0.000574 0.002098 -0.004103 2 H 0.001491 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000000 0.000005 -0.000572 0.001493 0.000001 -0.000282 4 H -0.000282 0.004027 -0.004102 -0.000283 0.000005 0.004028 5 C 0.381896 0.376159 -0.030101 0.002098 -0.000575 -0.004102 6 H -0.014799 -0.018445 -0.000576 0.000001 0.001496 -0.000283 7 H 0.462039 -0.018445 0.002098 -0.000052 0.000001 0.000005 8 H -0.018445 0.492253 -0.004096 0.000005 -0.000282 0.004024 9 C 0.002098 -0.004096 5.162921 0.381888 0.381888 0.376171 10 H -0.000052 0.000005 0.381888 0.462063 -0.014793 -0.018451 11 H 0.000001 -0.000282 0.381888 -0.014793 0.462059 -0.018452 12 H 0.000005 0.004024 0.376171 -0.018451 -0.018452 0.492282 13 S -0.030580 -0.032225 0.250604 -0.030576 -0.030578 -0.032239 13 1 C 0.250604 2 H -0.030576 3 H -0.030592 4 H -0.032224 5 C 0.250606 6 H -0.030589 7 H -0.030580 8 H -0.032225 9 C 0.250604 10 H -0.030576 11 H -0.030578 12 H -0.032239 13 S 14.971364 Mulliken atomic charges: 1 1 C -0.488065 2 H 0.217177 3 H 0.217168 4 H 0.201403 5 C -0.488065 6 H 0.217142 7 H 0.217196 8 H 0.201405 9 C -0.488126 10 H 0.217181 11 H 0.217185 12 H 0.201396 13 S 0.557001 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147683 5 C 0.147679 9 C 0.147637 13 S 0.557001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 771.9527 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1536 Y= 2.0168 Z= -0.0019 Tot= 6.4756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9477 YY= -22.0426 ZZ= -22.8900 XY= -2.5946 XZ= 0.0093 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3209 YY= 0.5842 ZZ= -0.2632 XY= -2.5946 XZ= 0.0093 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 132.4052 YYY= -31.4716 ZZZ= 0.0242 XYY= 32.0474 XXY= -9.5832 XXZ= -0.0216 XZZ= 33.1357 YZZ= -6.5977 YYZ= -0.0022 XYZ= 0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.9448 YYYY= -223.3003 ZZZZ= -194.2300 XXXY= 55.5372 XXXZ= -0.0242 YYYX= 43.1962 YYYZ= -0.0031 ZZZX= -0.0753 ZZZY= 0.0034 XXYY= -102.4741 XXZZ= -98.4726 YYZZ= -66.2286 XXYZ= -0.0166 YYXZ= -0.0050 ZZXY= 12.0457 N-N= 1.859350778299D+02 E-N=-1.583494208850D+03 KE= 5.151290959235D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\19- Oct-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\S(CH3)3 O ptimisation\\1,1\C,-1.2164461205,1.2411932431,1.4240273873\H,-1.565776 6469,2.2753207128,1.4344501008\H,-1.5637056255,0.7314643194,2.32464279 42\H,-0.1291931456,1.1945074588,1.3406051286\C,-1.2189335484,1.2429724 228,-1.4238801085\H,-1.566487271,0.7333022401,-2.3244169037\H,-1.56958 02814,2.2766620084,-1.4333708836\H,-0.1315327266,1.1975890232,-1.34162 68688\C,-1.2143673639,-1.2241505813,-0.0015149929\H,-1.5607903766,-1.7 508046279,0.8896544709\H,-1.5628084887,-1.7498282168,-0.8924736013\H,- 0.1273085161,-1.127088034,-0.0026925248\S,-2.0033201688,0.4188787913,0 .0002467017\\Version=EM64L-G09RevC.01\HF=-517.6832785\RMSD=5.901e-09\R MSF=1.072e-05\Dipole=0.3796992,0.0005034,-0.0003323\Quadrupole=-0.2386 032,0.4343136,-0.1957105,-1.9290526,0.0069098,-0.0004431\PG=C01 [X(C3H 9S1)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 6 minutes 22.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:29:41 2012.