Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80096/Gau-31822.inp" -scrdir="/home/scan-user-1/run/80096/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31826. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415370.cx1b/rwf ----------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(-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 ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -3.70301 -2.68286 -0.69806 C -4.59301 -1.14133 -0.69806 H -4.01401 -0.3952 -0.19512 H -4.7728 -0.83329 -1.70687 H -5.52722 -1.26885 -0.1922 C -4.59301 -4.22438 -0.69508 H -3.89895 -5.03704 -0.74767 H -5.16691 -4.30314 0.20455 H -5.24816 -4.25961 -1.54032 C -1.92301 -2.68286 -0.70105 H -1.56472 -2.95646 0.26934 H -1.56756 -3.38697 -1.42409 H -1.56676 -1.70515 -0.95021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 149.9845 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -90.0155 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 29.9845 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -30.0155 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 89.9845 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -150.0155 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 177.0331 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -62.9669 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 57.0331 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -2.9669 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 117.0331 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -122.9669 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 105.7918 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -134.2082 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -14.2082 estimate D2E/DX2 ! ! D16 D(6,1,10,11) -74.2082 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 45.7918 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 165.7918 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.703011 -2.682858 -0.698064 2 6 0 -4.593011 -1.141333 -0.698064 3 1 0 -4.014012 -0.395205 -0.195120 4 1 0 -4.772802 -0.833293 -1.706869 5 1 0 -5.527218 -1.268855 -0.192204 6 6 0 -4.593008 -4.224382 -0.695075 7 1 0 -3.898949 -5.037042 -0.747668 8 1 0 -5.166911 -4.303139 0.204554 9 1 0 -5.248163 -4.259612 -1.540315 10 6 0 -1.923013 -2.682860 -0.701053 11 1 0 -1.564717 -2.956457 0.269343 12 1 0 -1.567561 -3.386969 -1.424092 13 1 0 -1.566763 -1.705154 -0.950208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 3.083050 3.904842 3.543380 3.140186 7 H 2.362844 3.957364 4.676024 4.399454 4.142346 8 H 2.362844 3.337828 4.094003 3.981041 3.081253 9 H 2.362844 3.295796 4.273911 3.463145 3.292401 10 C 1.780000 3.083050 3.140320 3.543142 3.904950 11 H 2.362844 3.660753 3.574183 4.324933 4.331564 12 H 2.362844 3.837100 4.055384 4.107894 4.656484 13 H 2.362844 3.088631 2.876656 3.407544 4.055876 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 3.083050 3.073869 3.737419 3.774537 0.000000 11 H 3.421737 3.288127 3.846238 4.305909 1.070000 12 H 3.222741 2.935245 4.055511 3.784421 1.070000 13 H 3.945853 4.072049 4.587380 4.519534 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 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): 5.9695728 5.9695726 3.1568934 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8623882354 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.09D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.633024662 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13780 -10.41822 -10.41808 -10.41774 -8.20177 Alpha occ. eigenvalues -- -6.16599 -6.16598 -6.15562 -1.06373 -0.93573 Alpha occ. eigenvalues -- -0.93524 -0.80674 -0.66886 -0.66868 -0.65894 Alpha occ. eigenvalues -- -0.62146 -0.62064 -0.61355 -0.60362 -0.60191 Alpha occ. eigenvalues -- -0.44524 Alpha virt. eigenvalues -- -0.20700 -0.13712 -0.13363 -0.09045 -0.04059 Alpha virt. eigenvalues -- -0.03747 -0.03076 -0.02707 -0.01475 -0.00315 Alpha virt. eigenvalues -- 0.02558 0.03173 0.17017 0.18514 0.18587 Alpha virt. eigenvalues -- 0.19846 0.29137 0.29661 0.36211 0.41407 Alpha virt. eigenvalues -- 0.41927 0.44533 0.46134 0.47417 0.48912 Alpha virt. eigenvalues -- 0.59321 0.61246 0.64370 0.66559 0.67034 Alpha virt. eigenvalues -- 0.68208 0.68663 0.69265 0.69605 0.70322 Alpha virt. eigenvalues -- 0.70421 0.77776 0.81352 0.81624 1.04497 Alpha virt. eigenvalues -- 1.05773 1.08141 1.20003 1.25481 1.26339 Alpha virt. eigenvalues -- 1.28994 1.47762 1.48524 1.79666 1.84112 Alpha virt. eigenvalues -- 1.84125 1.84172 1.88313 1.88462 1.88834 Alpha virt. eigenvalues -- 1.88902 1.90412 1.91395 1.91562 1.94128 Alpha virt. eigenvalues -- 2.11552 2.14333 2.16017 2.16573 2.17988 Alpha virt. eigenvalues -- 2.18484 2.43369 2.46332 2.46828 2.64117 Alpha virt. eigenvalues -- 2.64901 2.66033 2.66511 2.68273 2.69094 Alpha virt. eigenvalues -- 3.00996 3.04603 3.04981 3.24098 3.24168 Alpha virt. eigenvalues -- 3.25059 3.25155 3.25586 3.25757 3.72800 Alpha virt. eigenvalues -- 4.15692 4.24769 4.25269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.131815 0.268113 -0.029142 -0.055655 -0.030875 0.267149 2 C 0.268113 5.076176 0.384134 0.395560 0.383928 -0.025370 3 H -0.029142 0.384134 0.463732 -0.024990 -0.011325 0.001226 4 H -0.055655 0.395560 -0.024990 0.488760 -0.024972 0.000406 5 H -0.030875 0.383928 -0.011325 -0.024972 0.465746 -0.001550 6 C 0.267149 -0.025370 0.001226 0.000406 -0.001550 5.077664 7 H -0.021760 0.001341 -0.000027 -0.000015 0.000002 0.380754 8 H -0.047646 -0.000717 0.000089 -0.000305 0.001437 0.391547 9 H -0.046042 -0.000408 -0.000065 0.000944 -0.000701 0.391191 10 C 0.270558 -0.024983 -0.001934 0.000443 0.001332 -0.025075 11 H -0.053704 0.000756 0.000418 -0.000140 0.000030 0.000073 12 H -0.038363 0.001217 -0.000090 0.000128 -0.000041 -0.001378 13 H -0.024052 -0.002194 0.000162 0.000344 -0.000028 0.001382 7 8 9 10 11 12 1 S -0.021760 -0.047646 -0.046042 0.270558 -0.053704 -0.038363 2 C 0.001341 -0.000717 -0.000408 -0.024983 0.000756 0.001217 3 H -0.000027 0.000089 -0.000065 -0.001934 0.000418 -0.000090 4 H -0.000015 -0.000305 0.000944 0.000443 -0.000140 0.000128 5 H 0.000002 0.001437 -0.000701 0.001332 0.000030 -0.000041 6 C 0.380754 0.391547 0.391191 -0.025075 0.000073 -0.001378 7 H 0.455711 -0.016333 -0.015182 -0.002234 -0.000015 0.000623 8 H -0.016333 0.481659 -0.029629 0.001014 0.000347 -0.000174 9 H -0.015182 -0.029629 0.479610 0.000977 -0.000123 0.000300 10 C -0.002234 0.001014 0.000977 5.072813 0.394729 0.387542 11 H -0.000015 0.000347 -0.000123 0.394729 0.487117 -0.028656 12 H 0.000623 -0.000174 0.000300 0.387542 -0.028656 0.473771 13 H 0.000014 -0.000036 -0.000012 0.381571 -0.020260 -0.012480 13 1 S -0.024052 2 C -0.002194 3 H 0.000162 4 H 0.000344 5 H -0.000028 6 C 0.001382 7 H 0.000014 8 H -0.000036 9 H -0.000012 10 C 0.381571 11 H -0.020260 12 H -0.012480 13 H 0.459224 Mulliken charges: 1 1 S 0.409603 2 C -0.457553 3 H 0.217812 4 H 0.219493 5 H 0.217016 6 C -0.458019 7 H 0.217120 8 H 0.218747 9 H 0.219139 10 C -0.456753 11 H 0.219429 12 H 0.217599 13 H 0.216366 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.409603 2 C 0.196767 6 C 0.196989 10 C 0.196642 Electronic spatial extent (au): = 3646.2547 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.7681 Y= -12.8819 Z= -3.3495 Tot= 22.2006 Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9874 YY= 14.1226 ZZ= -28.8138 XY= 47.6970 XZ= 12.2017 YZ= 9.1272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.8887 YY= 4.0239 ZZ= -38.9126 XY= 47.6970 XZ= 12.2017 YZ= 9.1272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0739 YYY= 71.7889 ZZZ= 63.4476 XYY= -57.9430 XXY= -120.6977 XXZ= -29.6129 XZZ= 106.1752 YZZ= 76.8787 YYZ= -10.7251 XYZ= -33.0469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.4157 YYYY= -846.7392 ZZZZ= -139.4849 XXXY= 15.2678 XXXZ= -10.3177 YYYX= -220.0831 YYYZ= -43.6066 ZZZX= -231.3537 ZZZY= -171.3191 XXYY= 13.4246 XXZZ= -445.6150 YYZZ= -262.0543 XXYZ= 80.4737 YYXZ= 40.3434 ZZXY= -284.0573 N-N= 1.858623882354D+02 E-N=-1.583803709179D+03 KE= 5.154982370408D+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 16 0.003395881 0.000949304 0.000838951 2 6 -0.004187143 0.005950064 -0.010114284 3 1 0.009939821 0.007175862 0.010298900 4 1 -0.002723302 0.004225204 -0.013885784 5 1 -0.011461125 -0.004901877 0.010261578 6 6 -0.012185082 -0.000947911 0.001109158 7 1 0.013981589 -0.008265023 -0.001073201 8 1 -0.005754060 -0.001195250 0.014128542 9 1 -0.006805827 -0.000305766 -0.013812509 10 6 0.007985542 -0.007298219 0.007034389 11 1 0.004692667 -0.002295162 0.013890596 12 1 0.002631705 -0.008218308 -0.013088731 13 1 0.000489333 0.015127082 -0.005587603 ------------------------------------------------------------------- Cartesian Forces: Max 0.015127082 RMS 0.008294621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015795452 RMS 0.007780474 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.00635 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.03541343D-02 EMin= 6.34863031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03554013 RMS(Int)= 0.00084460 Iteration 2 RMS(Cart)= 0.00098214 RMS(Int)= 0.00043255 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00043255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01500 0.00000 0.05209 0.05209 3.41580 R2 3.36371 0.01466 0.00000 0.05092 0.05092 3.41463 R3 3.36371 0.01580 0.00000 0.05486 0.05486 3.41857 R4 2.02201 0.01522 0.00000 0.03979 0.03979 2.06179 R5 2.02201 0.01477 0.00000 0.03860 0.03860 2.06061 R6 2.02201 0.01544 0.00000 0.04034 0.04034 2.06235 R7 2.02201 0.01539 0.00000 0.04023 0.04023 2.06224 R8 2.02201 0.01505 0.00000 0.03934 0.03934 2.06135 R9 2.02201 0.01509 0.00000 0.03944 0.03944 2.06144 R10 2.02201 0.01476 0.00000 0.03858 0.03858 2.06058 R11 2.02201 0.01513 0.00000 0.03953 0.03953 2.06154 R12 2.02201 0.01528 0.00000 0.03993 0.03993 2.06194 A1 2.09440 -0.00195 0.00000 -0.00748 -0.00748 2.08692 A2 2.09440 0.00147 0.00000 0.00563 0.00563 2.10003 A3 2.09440 0.00048 0.00000 0.00185 0.00184 2.09624 A4 1.91063 -0.00567 0.00000 -0.03734 -0.03794 1.87269 A5 1.91063 0.00319 0.00000 0.02722 0.02738 1.93801 A6 1.91063 -0.00544 0.00000 -0.03641 -0.03702 1.87361 A7 1.91063 0.00313 0.00000 0.02730 0.02746 1.93810 A8 1.91063 0.00196 0.00000 -0.00550 -0.00708 1.90355 A9 1.91063 0.00284 0.00000 0.02474 0.02490 1.93554 A10 1.91063 -0.00830 0.00000 -0.05680 -0.05720 1.85343 A11 1.91063 0.00051 0.00000 0.00754 0.00724 1.91787 A12 1.91063 -0.00018 0.00000 0.00247 0.00209 1.91272 A13 1.91063 0.00239 0.00000 0.00693 0.00661 1.91724 A14 1.91063 0.00231 0.00000 0.00445 0.00393 1.91456 A15 1.91063 0.00327 0.00000 0.03542 0.03513 1.94577 A16 1.91063 0.00238 0.00000 0.02140 0.02139 1.93202 A17 1.91063 -0.00256 0.00000 -0.01515 -0.01575 1.89488 A18 1.91063 -0.00757 0.00000 -0.05179 -0.05226 1.85838 A19 1.91063 0.00321 0.00000 0.03350 0.03335 1.94398 A20 1.91063 0.00264 0.00000 0.01571 0.01585 1.92649 A21 1.91063 0.00191 0.00000 -0.00367 -0.00486 1.90577 D1 2.61772 -0.00221 0.00000 -0.02432 -0.02358 2.59414 D2 -1.57107 0.00011 0.00000 0.00291 0.00291 -1.56816 D3 0.52333 0.00220 0.00000 0.02758 0.02684 0.55017 D4 -0.52387 -0.00225 0.00000 -0.02682 -0.02607 -0.54994 D5 1.57053 0.00007 0.00000 0.00042 0.00042 1.57094 D6 -2.61826 0.00216 0.00000 0.02509 0.02435 -2.59392 D7 3.08981 -0.00019 0.00000 -0.00306 -0.00297 3.08684 D8 -1.09898 -0.00203 0.00000 -0.02474 -0.02471 -1.12369 D9 0.99542 0.00217 0.00000 0.02477 0.02467 1.02008 D10 -0.05178 -0.00015 0.00000 -0.00057 -0.00049 -0.05227 D11 2.04261 -0.00199 0.00000 -0.02224 -0.02223 2.02039 D12 -2.14618 0.00222 0.00000 0.02726 0.02715 -2.11903 D13 1.84641 -0.00123 0.00000 -0.01359 -0.01370 1.83271 D14 -2.34238 0.00258 0.00000 0.03126 0.03082 -2.31155 D15 -0.24798 -0.00129 0.00000 -0.01422 -0.01364 -0.26162 D16 -1.29518 -0.00128 0.00000 -0.01608 -0.01621 -1.31139 D17 0.79922 0.00254 0.00000 0.02877 0.02832 0.82753 D18 2.89361 -0.00133 0.00000 -0.01671 -0.01615 2.87746 Item Value Threshold Converged? Maximum Force 0.015795 0.000015 NO RMS Force 0.007780 0.000010 NO Maximum Displacement 0.091032 0.000060 NO RMS Displacement 0.035493 0.000040 NO Predicted change in Energy=-5.388821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.703769 -2.682997 -0.697650 2 6 0 -4.604327 -1.115850 -0.715681 3 1 0 -3.998714 -0.387439 -0.174338 4 1 0 -4.794272 -0.785219 -1.737264 5 1 0 -5.540339 -1.272150 -0.176709 6 6 0 -4.622074 -4.239192 -0.692970 7 1 0 -3.875143 -5.033474 -0.739068 8 1 0 -5.199333 -4.326612 0.228451 9 1 0 -5.264729 -4.287315 -1.573126 10 6 0 -1.894816 -2.696812 -0.688242 11 1 0 -1.516545 -2.955431 0.301217 12 1 0 -1.548879 -3.403826 -1.443598 13 1 0 -1.576197 -1.690839 -0.965856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.807563 0.000000 3 H 2.372854 1.091055 0.000000 4 H 2.423129 1.090425 1.798298 0.000000 5 H 2.373786 1.091347 1.777450 1.796956 0.000000 6 C 1.806945 3.123476 3.936186 3.612497 3.148504 7 H 2.357080 3.984976 4.681862 4.459693 4.151708 8 H 2.407456 3.399178 4.137730 4.070574 3.100029 9 H 2.403516 3.351050 4.332255 3.537365 3.334241 10 C 1.809030 3.137140 3.166021 3.627875 3.947299 11 H 2.419897 3.735310 3.603040 4.428173 4.387798 12 H 2.391565 3.885932 4.087946 4.180420 4.699022 13 H 2.362810 3.092373 2.862506 3.430921 4.063554 6 7 8 9 10 6 C 0.000000 7 H 1.091290 0.000000 8 H 1.090820 1.785840 0.000000 9 H 1.090869 1.784196 1.803192 0.000000 10 C 3.133192 3.063375 3.796894 3.830017 0.000000 11 H 3.504391 3.311109 3.930440 4.397267 1.090413 12 H 3.271972 2.926366 4.119841 3.821632 1.090919 13 H 3.980695 4.063224 4.636893 4.551454 1.091132 11 12 13 11 H 0.000000 12 H 1.801800 0.000000 13 H 1.791152 1.778569 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): 5.8182559 5.7730752 3.0709344 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.0801982303 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.21D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.007545 -0.018006 0.008694 Rot= 0.999997 0.001342 0.001614 0.001481 Ang= 0.29 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.638811963 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0048 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 16 -0.000126245 0.000017713 0.000723758 2 6 -0.004026147 0.008131071 -0.002127616 3 1 0.000287840 -0.000708163 0.000849514 4 1 0.000822822 -0.001468775 0.000063635 5 1 0.000638676 -0.001186209 0.000974843 6 6 -0.006731987 -0.006359292 0.000045993 7 1 0.001388121 0.000508368 -0.000114255 8 1 0.001208536 0.000798985 0.000197719 9 1 0.001225142 0.000716757 -0.000324810 10 6 0.009481484 -0.002260288 0.001055877 11 1 -0.001775443 0.000424133 0.000097742 12 1 -0.001031097 0.000624427 -0.000710576 13 1 -0.001361702 0.000761272 -0.000731824 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481484 RMS 0.002731164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005315141 RMS 0.001562579 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= -5.79D-03 DEPred=-5.39D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3335D-01 Trust test= 1.07D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.00635 0.07290 Eigenvalues --- 0.07372 0.07379 0.07816 0.07877 0.07878 Eigenvalues --- 0.14517 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16355 0.24637 Eigenvalues --- 0.25000 0.25021 0.27758 0.27758 0.37165 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41594 RFO step: Lambda=-5.37680222D-04 EMin= 6.34667864D-03 Quartic linear search produced a step of 0.16111. Iteration 1 RMS(Cart)= 0.01008774 RMS(Int)= 0.00018140 Iteration 2 RMS(Cart)= 0.00015490 RMS(Int)= 0.00012007 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41580 0.00527 0.00839 0.01622 0.02461 3.44041 R2 3.41463 0.00521 0.00820 0.01610 0.02431 3.43894 R3 3.41857 0.00532 0.00884 0.01610 0.02493 3.44351 R4 2.06179 0.00011 0.00641 -0.00409 0.00232 2.06412 R5 2.06061 -0.00064 0.00622 -0.00629 -0.00007 2.06053 R6 2.06235 0.00010 0.00650 -0.00418 0.00232 2.06467 R7 2.06224 0.00058 0.00648 -0.00266 0.00382 2.06606 R8 2.06135 -0.00053 0.00634 -0.00604 0.00030 2.06165 R9 2.06144 -0.00049 0.00635 -0.00591 0.00044 2.06189 R10 2.06058 -0.00062 0.00621 -0.00623 -0.00001 2.06057 R11 2.06154 -0.00024 0.00637 -0.00514 0.00123 2.06276 R12 2.06194 0.00049 0.00643 -0.00292 0.00351 2.06545 A1 2.08692 0.00020 -0.00120 0.00175 0.00047 2.08738 A2 2.10003 -0.00013 0.00091 -0.00125 -0.00042 2.09961 A3 2.09624 -0.00007 0.00030 -0.00055 -0.00033 2.09591 A4 1.87269 -0.00069 -0.00611 -0.00114 -0.00741 1.86528 A5 1.93801 -0.00157 0.00441 -0.01262 -0.00823 1.92978 A6 1.87361 -0.00180 -0.00596 -0.01029 -0.01644 1.85718 A7 1.93810 0.00153 0.00442 0.01078 0.01521 1.95331 A8 1.90355 0.00054 -0.00114 0.00106 -0.00047 1.90308 A9 1.93554 0.00182 0.00401 0.01127 0.01524 1.95078 A10 1.85343 -0.00184 -0.00922 -0.00923 -0.01862 1.83480 A11 1.91787 -0.00107 0.00117 -0.00725 -0.00618 1.91169 A12 1.91272 -0.00102 0.00034 -0.00655 -0.00633 1.90639 A13 1.91724 0.00106 0.00107 0.00492 0.00582 1.92306 A14 1.91456 0.00094 0.00063 0.00386 0.00429 1.91885 A15 1.94577 0.00175 0.00566 0.01313 0.01873 1.96450 A16 1.93202 -0.00169 0.00345 -0.01292 -0.00955 1.92248 A17 1.89488 -0.00075 -0.00254 -0.00312 -0.00581 1.88907 A18 1.85838 -0.00206 -0.00842 -0.01132 -0.01995 1.83843 A19 1.94398 0.00190 0.00537 0.01436 0.01970 1.96368 A20 1.92649 0.00166 0.00255 0.00916 0.01160 1.93808 A21 1.90577 0.00076 -0.00078 0.00265 0.00153 1.90731 D1 2.59414 -0.00030 -0.00380 0.01049 0.00687 2.60101 D2 -1.56816 0.00020 0.00047 0.01541 0.01586 -1.55230 D3 0.55017 0.00034 0.00432 0.01508 0.01926 0.56943 D4 -0.54994 -0.00043 -0.00420 -0.01204 -0.01607 -0.56601 D5 1.57094 0.00006 0.00007 -0.00712 -0.00708 1.56387 D6 -2.59392 0.00021 0.00392 -0.00745 -0.00368 -2.59760 D7 3.08684 -0.00008 -0.00048 -0.00936 -0.00982 3.07702 D8 -1.12369 -0.00045 -0.00398 -0.01264 -0.01657 -1.14026 D9 1.02008 0.00037 0.00397 -0.00532 -0.00141 1.01867 D10 -0.05227 0.00005 -0.00008 0.01313 0.01307 -0.03920 D11 2.02039 -0.00031 -0.00358 0.00985 0.00632 2.02671 D12 -2.11903 0.00050 0.00437 0.01717 0.02148 -2.09755 D13 1.83271 -0.00026 -0.00221 0.00798 0.00580 1.83851 D14 -2.31155 0.00053 0.00497 0.01554 0.02037 -2.29118 D15 -0.26162 -0.00006 -0.00220 0.01104 0.00893 -0.25269 D16 -1.31139 -0.00040 -0.00261 -0.01467 -0.01725 -1.32863 D17 0.82753 0.00039 0.00456 -0.00711 -0.00268 0.82485 D18 2.87746 -0.00020 -0.00260 -0.01162 -0.01412 2.86335 Item Value Threshold Converged? Maximum Force 0.005315 0.000015 NO RMS Force 0.001563 0.000010 NO Maximum Displacement 0.024673 0.000060 NO RMS Displacement 0.010066 0.000040 NO Predicted change in Energy=-3.652477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.704797 -2.683292 -0.685246 2 6 0 -4.607857 -1.102793 -0.717451 3 1 0 -3.998658 -0.378417 -0.172252 4 1 0 -4.792435 -0.787923 -1.744938 5 1 0 -5.539259 -1.268321 -0.170813 6 6 0 -4.632495 -4.248867 -0.692335 7 1 0 -3.870659 -5.031728 -0.737779 8 1 0 -5.207488 -4.336310 0.230689 9 1 0 -5.261643 -4.289709 -1.582847 10 6 0 -1.882661 -2.701163 -0.686131 11 1 0 -1.509032 -2.955068 0.306301 12 1 0 -1.548335 -3.404430 -1.451089 13 1 0 -1.583819 -1.689135 -0.970944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.820586 0.000000 3 H 2.379489 1.092285 0.000000 4 H 2.428647 1.090386 1.808623 0.000000 5 H 2.373191 1.092576 1.779153 1.807318 0.000000 6 C 1.819807 3.146271 3.956340 3.621007 3.158775 7 H 2.354872 3.997550 4.689298 4.458019 4.155588 8 H 2.414433 3.422596 4.157950 4.082453 3.111886 9 H 2.410400 3.366419 4.345471 3.536798 3.346595 10 C 1.822225 3.159504 3.183813 3.639828 3.960972 11 H 2.424544 3.752560 3.614745 4.436759 4.394938 12 H 2.399351 3.898260 4.098324 4.178114 4.704204 13 H 2.359772 3.090770 2.861352 3.421471 4.057437 6 7 8 9 10 6 C 0.000000 7 H 1.093312 0.000000 8 H 1.090979 1.791270 0.000000 9 H 1.091104 1.788734 1.814943 0.000000 10 C 3.155474 3.063713 3.816902 3.839935 0.000000 11 H 3.525225 3.313594 3.948686 4.408201 1.090406 12 H 3.286461 2.924055 4.133543 3.819651 1.091567 13 H 3.990524 4.056715 4.645690 4.545745 1.092990 11 12 13 11 H 0.000000 12 H 1.814357 0.000000 13 H 1.799870 1.781583 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): 5.7514371 5.7129998 3.0380469 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.2061945416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.23D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003483 -0.007039 0.009681 Rot= 1.000000 0.000152 0.000202 0.000502 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639313496 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0049 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 16 -0.000496523 -0.000140047 0.003100740 2 6 -0.001846517 0.003454551 -0.000889739 3 1 -0.000255702 -0.000851096 -0.000428607 4 1 0.000363976 -0.000587288 0.000905077 5 1 0.000833215 -0.000222169 -0.000415455 6 6 -0.001800744 -0.003382961 -0.001108757 7 1 -0.000421147 0.000641315 0.000066577 8 1 0.000768070 0.000693543 -0.000736892 9 1 0.000664180 0.000232507 0.000759201 10 6 0.004095741 0.000058216 -0.001332490 11 1 -0.001136689 0.000164677 -0.000804446 12 1 -0.000454772 0.000618112 0.000642203 13 1 -0.000313089 -0.000679359 0.000242587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095741 RMS 0.001344859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190208 RMS 0.000725419 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.02D-04 DEPred=-3.65D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 8.4853D-01 2.6256D-01 Trust test= 1.37D+00 RLast= 8.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 67 IAlg= 4 N= 33 NDim= 33 NE2= 27756503 trying DSYEV. Eigenvalues --- 0.00516 0.00635 0.00635 0.00636 0.07440 Eigenvalues --- 0.07464 0.07552 0.07924 0.08039 0.08199 Eigenvalues --- 0.11932 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16255 0.16642 0.21947 Eigenvalues --- 0.24993 0.25019 0.27758 0.27766 0.37210 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.44948 RFO step: Lambda=-4.51842796D-04 EMin= 5.16113474D-03 Quartic linear search produced a step of 0.53477. Iteration 1 RMS(Cart)= 0.02968712 RMS(Int)= 0.00110553 Iteration 2 RMS(Cart)= 0.00146472 RMS(Int)= 0.00061853 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00061853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44041 0.00202 0.01316 0.01440 0.02756 3.46797 R2 3.43894 0.00197 0.01300 0.01404 0.02704 3.46598 R3 3.44351 0.00219 0.01333 0.01547 0.02881 3.47231 R4 2.06412 -0.00092 0.00124 -0.00111 0.00014 2.06426 R5 2.06053 -0.00108 -0.00004 -0.00185 -0.00189 2.05865 R6 2.06467 -0.00089 0.00124 -0.00094 0.00030 2.06497 R7 2.06606 -0.00076 0.00204 -0.00041 0.00164 2.06770 R8 2.06165 -0.00108 0.00016 -0.00180 -0.00164 2.06001 R9 2.06189 -0.00101 0.00024 -0.00152 -0.00128 2.06061 R10 2.06057 -0.00116 -0.00001 -0.00215 -0.00215 2.05841 R11 2.06276 -0.00099 0.00066 -0.00141 -0.00075 2.06201 R12 2.06545 -0.00078 0.00188 -0.00052 0.00135 2.06681 A1 2.08738 0.00020 0.00025 -0.00013 -0.00242 2.08497 A2 2.09961 -0.00020 -0.00022 -0.00164 -0.00438 2.09523 A3 2.09591 -0.00002 -0.00017 -0.00084 -0.00354 2.09237 A4 1.86528 -0.00039 -0.00396 -0.00622 -0.01029 1.85498 A5 1.92978 -0.00038 -0.00440 -0.00190 -0.00637 1.92342 A6 1.85718 -0.00040 -0.00879 -0.00638 -0.01530 1.84187 A7 1.95331 0.00035 0.00813 0.00524 0.01333 1.96663 A8 1.90308 0.00037 -0.00025 0.00292 0.00245 1.90553 A9 1.95078 0.00037 0.00815 0.00531 0.01337 1.96415 A10 1.83480 -0.00001 -0.00996 -0.00391 -0.01402 1.82079 A11 1.91169 -0.00097 -0.00330 -0.00904 -0.01243 1.89926 A12 1.90639 -0.00012 -0.00339 -0.00107 -0.00452 1.90187 A13 1.92306 0.00038 0.00311 0.00369 0.00661 1.92967 A14 1.91885 0.00022 0.00229 0.00345 0.00561 1.92446 A15 1.96450 0.00045 0.01002 0.00607 0.01607 1.98056 A16 1.92248 -0.00120 -0.00510 -0.01039 -0.01560 1.90687 A17 1.88907 0.00000 -0.00311 -0.00103 -0.00421 1.88486 A18 1.83843 0.00008 -0.01067 -0.00278 -0.01361 1.82482 A19 1.96368 0.00048 0.01054 0.00614 0.01664 1.98032 A20 1.93808 0.00042 0.00620 0.00460 0.01059 1.94867 A21 1.90731 0.00018 0.00082 0.00276 0.00343 1.91074 D1 2.60101 0.00029 0.00367 0.05640 0.06012 2.66113 D2 -1.55230 0.00025 0.00848 0.05773 0.06616 -1.48614 D3 0.56943 0.00024 0.01030 0.05912 0.06932 0.63875 D4 -0.56601 -0.00025 -0.00859 -0.06221 -0.07069 -0.63670 D5 1.56387 -0.00029 -0.00378 -0.06088 -0.06465 1.49921 D6 -2.59760 -0.00030 -0.00197 -0.05949 -0.06149 -2.65908 D7 3.07702 -0.00016 -0.00525 -0.05052 -0.05580 3.02122 D8 -1.14026 -0.00020 -0.00886 -0.05285 -0.06164 -1.20190 D9 1.01867 -0.00035 -0.00076 -0.05191 -0.05271 0.96595 D10 -0.03920 0.00038 0.00699 0.06785 0.07481 0.03561 D11 2.02671 0.00034 0.00338 0.06552 0.06897 2.09568 D12 -2.09755 0.00019 0.01149 0.06646 0.07789 -2.01966 D13 1.83851 0.00033 0.00310 0.06668 0.06978 1.90829 D14 -2.29118 0.00017 0.01089 0.06701 0.07777 -2.21341 D15 -0.25269 0.00042 0.00478 0.06830 0.07297 -0.17972 D16 -1.32863 -0.00021 -0.00922 -0.05251 -0.06157 -1.39021 D17 0.82485 -0.00037 -0.00143 -0.05217 -0.05358 0.77128 D18 2.86335 -0.00012 -0.00755 -0.05089 -0.05838 2.80496 Item Value Threshold Converged? Maximum Force 0.002190 0.000015 NO RMS Force 0.000725 0.000010 NO Maximum Displacement 0.135223 0.000060 NO RMS Displacement 0.029594 0.000040 NO Predicted change in Energy=-2.912961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.706151 -2.683393 -0.613689 2 6 0 -4.612235 -1.090815 -0.716455 3 1 0 -4.006385 -0.358459 -0.178081 4 1 0 -4.774805 -0.816995 -1.758261 5 1 0 -5.547569 -1.250829 -0.174595 6 6 0 -4.641022 -4.259577 -0.688836 7 1 0 -3.866921 -5.031523 -0.734594 8 1 0 -5.230861 -4.362368 0.222135 9 1 0 -5.241499 -4.272483 -1.598941 10 6 0 -1.870174 -2.703629 -0.684880 11 1 0 -1.475448 -2.962624 0.296758 12 1 0 -1.570949 -3.398962 -1.470773 13 1 0 -1.595118 -1.685500 -0.974624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.835172 0.000000 3 H 2.384369 1.092358 0.000000 4 H 2.436289 1.089388 1.815955 0.000000 5 H 2.373997 1.092733 1.780894 1.814765 0.000000 6 C 1.834118 3.169014 3.985268 3.607345 3.184154 7 H 2.356731 4.010612 4.708152 4.431071 4.175144 8 H 2.417085 3.459293 4.206044 4.086517 3.152677 9 H 2.419343 3.361215 4.343263 3.490498 3.354524 10 C 1.837468 3.181362 3.212486 3.626074 3.986760 11 H 2.425474 3.790739 3.662348 4.439886 4.442363 12 H 2.409506 3.891781 4.104517 4.124790 4.701921 13 H 2.362737 3.085985 2.865263 3.388038 4.055966 6 7 8 9 10 6 C 0.000000 7 H 1.094178 0.000000 8 H 1.090111 1.795391 0.000000 9 H 1.090426 1.792401 1.823323 0.000000 10 C 3.177828 3.067339 3.855944 3.829183 0.000000 11 H 3.560104 3.326136 4.008488 4.415036 1.089266 12 H 3.282900 2.911822 4.145967 3.775235 1.091170 13 H 3.998135 4.051491 4.670812 4.514238 1.093706 11 12 13 11 H 0.000000 12 H 1.823096 0.000000 13 H 1.806040 1.784012 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): 5.6797425 5.6481573 3.0060461 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.2883967148 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.25D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001988 -0.003731 0.045709 Rot= 1.000000 0.000154 -0.000083 0.000272 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640342110 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 16 -0.000824190 0.000281710 0.015743128 2 6 0.000930702 -0.002026478 -0.003663115 3 1 -0.000149504 -0.000897710 -0.001095397 4 1 -0.000650086 0.001154456 0.001076847 5 1 0.000742353 -0.000012856 -0.001200555 6 6 0.003018161 0.000633268 -0.005727859 7 1 -0.001611175 0.000368083 0.000244496 8 1 0.000318494 0.001109055 -0.000870911 9 1 -0.000391340 -0.001057272 0.001187944 10 6 -0.002201775 0.001682860 -0.007215231 11 1 -0.001096846 -0.000255063 -0.000699290 12 1 0.001052107 0.000441060 0.001308849 13 1 0.000863101 -0.001421112 0.000911093 ------------------------------------------------------------------- Cartesian Forces: Max 0.015743128 RMS 0.003170049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398224 RMS 0.001333172 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 1 2 3 4 DE= -1.03D-03 DEPred=-2.91D-04 R= 3.53D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 8.4853D-01 8.6351D-01 Trust test= 3.53D+00 RLast= 2.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08648 0.00025 0.00635 0.00635 0.00637 Eigenvalues --- 0.07539 0.07551 0.07846 0.08049 0.08168 Eigenvalues --- 0.08827 0.14436 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16141 0.21015 Eigenvalues --- 0.24701 0.24718 0.27747 0.27758 0.36888 Eigenvalues --- 0.37225 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37858 RFO step: Lambda=-8.72002117D-02 EMin=-8.64847410D-02 I= 1 Eig= -8.65D-02 Dot1= 4.73D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.73D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.21D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06484266 RMS(Int)= 0.00589658 Iteration 2 RMS(Cart)= 0.00728820 RMS(Int)= 0.00315407 Iteration 3 RMS(Cart)= 0.00003188 RMS(Int)= 0.00315394 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00315394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46797 -0.00170 0.00000 -0.18083 -0.18083 3.28714 R2 3.46598 -0.00137 0.00000 -0.17377 -0.17377 3.29221 R3 3.47231 -0.00117 0.00000 -0.17406 -0.17406 3.29825 R4 2.06426 -0.00123 0.00000 -0.02559 -0.02559 2.03867 R5 2.05865 -0.00064 0.00000 -0.00164 -0.00164 2.05700 R6 2.06497 -0.00123 0.00000 -0.02560 -0.02560 2.03936 R7 2.06770 -0.00141 0.00000 -0.03832 -0.03832 2.02938 R8 2.06001 -0.00100 0.00000 -0.00873 -0.00873 2.05128 R9 2.06061 -0.00077 0.00000 -0.00675 -0.00675 2.05386 R10 2.05841 -0.00096 0.00000 -0.00620 -0.00620 2.05222 R11 2.06201 -0.00094 0.00000 -0.01431 -0.01431 2.04770 R12 2.06681 -0.00135 0.00000 -0.03540 -0.03540 2.03140 A1 2.08497 0.00003 0.00000 -0.00915 -0.01292 2.07204 A2 2.09523 -0.00027 0.00000 -0.00681 -0.01064 2.08459 A3 2.09237 -0.00015 0.00000 -0.00588 -0.00973 2.08265 A4 1.85498 -0.00085 0.00000 0.01659 0.01526 1.87024 A5 1.92342 0.00240 0.00000 0.11128 0.10885 2.03227 A6 1.84187 -0.00022 0.00000 0.07938 0.07611 1.91799 A7 1.96663 -0.00083 0.00000 -0.09245 -0.09307 1.87356 A8 1.90553 0.00054 0.00000 0.00404 0.00204 1.90757 A9 1.96415 -0.00098 0.00000 -0.10063 -0.10453 1.85962 A10 1.82079 0.00148 0.00000 0.12829 0.12277 1.94356 A11 1.89926 -0.00203 0.00000 -0.01049 -0.01065 1.88861 A12 1.90187 0.00219 0.00000 0.09148 0.08700 1.98887 A13 1.92967 0.00001 0.00000 -0.03849 -0.03954 1.89014 A14 1.92446 -0.00072 0.00000 -0.03967 -0.04831 1.87615 A15 1.98056 -0.00072 0.00000 -0.10809 -0.10739 1.87317 A16 1.90687 -0.00216 0.00000 0.00749 0.00670 1.91357 A17 1.88486 0.00215 0.00000 0.08490 0.07912 1.96398 A18 1.82482 0.00207 0.00000 0.15054 0.14365 1.96847 A19 1.98032 -0.00072 0.00000 -0.11414 -0.11375 1.86657 A20 1.94867 -0.00037 0.00000 -0.07602 -0.07787 1.87080 A21 1.91074 -0.00067 0.00000 -0.02493 -0.03541 1.87533 D1 2.66113 0.00148 0.00000 0.10652 0.10693 2.76806 D2 -1.48614 0.00134 0.00000 0.06916 0.06776 -1.41838 D3 0.63875 0.00136 0.00000 0.05799 0.05844 0.69719 D4 -0.63670 -0.00133 0.00000 -0.05352 -0.05275 -0.68945 D5 1.49921 -0.00147 0.00000 -0.09088 -0.09192 1.40729 D6 -2.65908 -0.00145 0.00000 -0.10205 -0.10124 -2.76032 D7 3.02122 -0.00088 0.00000 -0.05645 -0.05346 2.96776 D8 -1.20190 -0.00105 0.00000 -0.03892 -0.03808 -1.23998 D9 0.96595 -0.00185 0.00000 -0.12057 -0.12399 0.84197 D10 0.03561 0.00194 0.00000 0.10341 0.10612 0.14173 D11 2.09568 0.00177 0.00000 0.12094 0.12150 2.21718 D12 -2.01966 0.00097 0.00000 0.03929 0.03559 -1.98406 D13 1.90829 0.00170 0.00000 0.11505 0.11590 2.02419 D14 -2.21341 0.00085 0.00000 0.03354 0.02937 -2.18404 D15 -0.17972 0.00207 0.00000 0.11755 0.12076 -0.05897 D16 -1.39021 -0.00111 0.00000 -0.04596 -0.04504 -1.43525 D17 0.77128 -0.00196 0.00000 -0.12748 -0.13157 0.63971 D18 2.80496 -0.00073 0.00000 -0.04346 -0.04018 2.76478 Item Value Threshold Converged? Maximum Force 0.002398 0.000015 NO RMS Force 0.001333 0.000010 NO Maximum Displacement 0.184006 0.000060 NO RMS Displacement 0.068207 0.000040 NO Predicted change in Energy=-2.015274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.702249 -2.680489 -0.538262 2 6 0 -4.580449 -1.188186 -0.704371 3 1 0 -3.999254 -0.420969 -0.217100 4 1 0 -4.775544 -0.851182 -1.720854 5 1 0 -5.540461 -1.271027 -0.218417 6 6 0 -4.569086 -4.183694 -0.693513 7 1 0 -3.896703 -5.019579 -0.743125 8 1 0 -5.198626 -4.304273 0.182520 9 1 0 -5.215596 -4.232195 -1.565825 10 6 0 -1.964257 -2.675426 -0.698380 11 1 0 -1.510046 -2.967140 0.243939 12 1 0 -1.614339 -3.375524 -1.447779 13 1 0 -1.572525 -1.707471 -0.953669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.739481 0.000000 3 H 2.301476 1.078816 0.000000 4 H 2.428343 1.088519 1.746135 0.000000 5 H 2.338356 1.079184 1.760091 1.737437 0.000000 6 C 1.742163 2.995549 3.835333 3.493378 3.106915 7 H 2.356082 3.892118 4.629734 4.370795 4.126610 8 H 2.322788 3.298290 4.083901 3.965561 3.078667 9 H 2.398728 3.226686 4.221847 3.413052 3.269490 10 C 1.745359 3.009382 3.074966 3.503806 3.871942 11 H 2.345157 3.673056 3.590501 4.359033 4.397138 12 H 2.381105 3.759642 3.991464 4.054638 4.621112 13 H 2.378035 3.062582 2.843700 3.403107 4.059014 6 7 8 9 10 6 C 0.000000 7 H 1.073901 0.000000 8 H 1.085493 1.750282 0.000000 9 H 1.086856 1.742495 1.749913 0.000000 10 C 3.009988 3.038322 3.726965 3.707721 0.000000 11 H 3.422944 3.298929 3.923942 4.313550 1.085988 12 H 3.154771 2.899765 4.045684 3.703629 1.083595 13 H 3.895990 4.051690 4.602490 4.474476 1.074971 11 12 13 11 H 0.000000 12 H 1.743435 0.000000 13 H 1.739234 1.740200 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): 6.1955180 6.1128306 3.2802403 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1572216622 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.04D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.023970 0.044666 0.040523 Rot= 0.999994 -0.001062 -0.001336 -0.003144 Ang= -0.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.632813229 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0042 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 16 0.001915377 0.001552164 0.034685835 2 6 -0.014586881 0.028950616 -0.023809835 3 1 0.004624028 0.004467950 0.008351641 4 1 0.003041389 -0.004659525 -0.006490215 5 1 -0.004994532 -0.005083538 0.009870980 6 6 -0.030976510 -0.019740145 -0.010245838 7 1 0.013601815 -0.005706208 0.000696542 8 1 0.000090193 0.000255085 0.005745003 9 1 0.001296771 0.003333220 -0.007093709 10 6 0.034677361 -0.014321697 -0.004399534 11 1 -0.002585804 -0.000207235 0.006017451 12 1 -0.002430510 -0.002658028 -0.008530104 13 1 -0.003672697 0.013817341 -0.004798216 ------------------------------------------------------------------- Cartesian Forces: Max 0.034685835 RMS 0.013117753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027785152 RMS 0.008642344 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79073. Iteration 1 RMS(Cart)= 0.05571189 RMS(Int)= 0.00312926 Iteration 2 RMS(Cart)= 0.00399176 RMS(Int)= 0.00051206 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00051199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28714 0.02748 0.14299 0.00000 0.14299 3.43013 R2 3.29221 0.02779 0.13740 0.00000 0.13740 3.42962 R3 3.29825 0.02694 0.13764 0.00000 0.13764 3.43589 R4 2.03867 0.00944 0.02024 0.00000 0.02024 2.05890 R5 2.05700 0.00407 0.00130 0.00000 0.00130 2.05830 R6 2.03936 0.00928 0.02025 0.00000 0.02025 2.05961 R7 2.02938 0.01292 0.03030 0.00000 0.03030 2.05968 R8 2.05128 0.00456 0.00690 0.00000 0.00690 2.05819 R9 2.05386 0.00477 0.00533 0.00000 0.00533 2.05920 R10 2.05222 0.00420 0.00490 0.00000 0.00490 2.05712 R11 2.04770 0.00683 0.01132 0.00000 0.01132 2.05902 R12 2.03140 0.01224 0.02800 0.00000 0.02800 2.05940 A1 2.07204 -0.00049 0.01022 0.00000 0.01085 2.08289 A2 2.08459 -0.00026 0.00841 0.00000 0.00905 2.09363 A3 2.08265 -0.00112 0.00769 0.00000 0.00833 2.09097 A4 1.87024 -0.00051 -0.01207 0.00000 -0.01186 1.85838 A5 2.03227 -0.00751 -0.08607 0.00000 -0.08571 1.94656 A6 1.91799 -0.00718 -0.06019 0.00000 -0.05970 1.85828 A7 1.87356 0.00615 0.07359 0.00000 0.07371 1.94728 A8 1.90757 0.00070 -0.00162 0.00000 -0.00127 1.90631 A9 1.85962 0.00894 0.08265 0.00000 0.08330 1.94292 A10 1.94356 -0.00950 -0.09708 0.00000 -0.09628 1.84727 A11 1.88861 0.00020 0.00842 0.00000 0.00849 1.89711 A12 1.98887 -0.00472 -0.06880 0.00000 -0.06819 1.92068 A13 1.89014 0.00330 0.03126 0.00000 0.03149 1.92163 A14 1.87615 0.00570 0.03820 0.00000 0.03964 1.91579 A15 1.87317 0.00594 0.08492 0.00000 0.08487 1.95804 A16 1.91357 -0.00263 -0.00529 0.00000 -0.00511 1.90846 A17 1.96398 -0.00322 -0.06256 0.00000 -0.06179 1.90219 A18 1.96847 -0.01114 -0.11359 0.00000 -0.11260 1.85586 A19 1.86657 0.00671 0.08995 0.00000 0.08998 1.95655 A20 1.87080 0.00680 0.06157 0.00000 0.06195 1.93275 A21 1.87533 0.00497 0.02800 0.00000 0.02975 1.90508 D1 2.76806 0.00142 -0.08455 0.00000 -0.08464 2.68343 D2 -1.41838 0.00412 -0.05358 0.00000 -0.05334 -1.47172 D3 0.69719 0.00483 -0.04621 0.00000 -0.04629 0.65089 D4 -0.68945 -0.00531 0.04171 0.00000 0.04158 -0.64787 D5 1.40729 -0.00261 0.07269 0.00000 0.07288 1.48017 D6 -2.76032 -0.00191 0.08005 0.00000 0.07992 -2.68040 D7 2.96776 -0.00339 0.04227 0.00000 0.04175 3.00951 D8 -1.23998 -0.00484 0.03011 0.00000 0.02998 -1.21000 D9 0.84197 -0.00017 0.09804 0.00000 0.09865 0.94062 D10 0.14173 0.00317 -0.08391 0.00000 -0.08441 0.05732 D11 2.21718 0.00172 -0.09607 0.00000 -0.09618 2.12100 D12 -1.98406 0.00639 -0.02814 0.00000 -0.02750 -2.01157 D13 2.02419 0.00190 -0.09164 0.00000 -0.09179 1.93240 D14 -2.18404 0.00652 -0.02323 0.00000 -0.02250 -2.20653 D15 -0.05897 0.00231 -0.09549 0.00000 -0.09608 -0.15504 D16 -1.43525 -0.00475 0.03562 0.00000 0.03547 -1.39977 D17 0.63971 -0.00013 0.10403 0.00000 0.10477 0.74448 D18 2.76478 -0.00434 0.03177 0.00000 0.03119 2.79597 Item Value Threshold Converged? Maximum Force 0.027785 0.000015 NO RMS Force 0.008642 0.000010 NO Maximum Displacement 0.145886 0.000060 NO RMS Displacement 0.054290 0.000040 NO Predicted change in Energy=-1.149530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.705465 -2.682775 -0.597486 2 6 0 -4.605830 -1.110987 -0.714025 3 1 0 -4.005205 -0.370917 -0.186193 4 1 0 -4.775450 -0.823412 -1.750799 5 1 0 -5.547027 -1.253904 -0.183366 6 6 0 -4.626176 -4.244028 -0.689968 7 1 0 -3.873518 -5.031013 -0.735992 8 1 0 -5.224407 -4.350617 0.213910 9 1 0 -5.236683 -4.264755 -1.592328 10 6 0 -1.889590 -2.697772 -0.688027 11 1 0 -1.482143 -2.963699 0.285768 12 1 0 -1.579189 -3.394204 -1.466377 13 1 0 -1.588454 -1.689075 -0.969951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.815146 0.000000 3 H 2.367213 1.089524 0.000000 4 H 2.435617 1.089206 1.801672 0.000000 5 H 2.367386 1.089898 1.776764 1.799305 0.000000 6 C 1.814874 3.133199 3.954792 3.584447 3.169456 7 H 2.358314 3.987903 4.694265 4.421224 4.168043 8 H 2.397340 3.426208 4.181453 4.062366 3.138716 9 H 2.415987 3.334013 4.319228 3.475729 3.338668 10 C 1.818193 3.145873 3.184638 3.601513 3.964376 11 H 2.408779 3.766901 3.648439 4.424285 4.434722 12 H 2.404611 3.865187 4.082241 4.111685 4.687296 13 H 2.368102 3.082894 2.862254 3.393529 4.059358 6 7 8 9 10 6 C 0.000000 7 H 1.089935 0.000000 8 H 1.089145 1.786100 0.000000 9 H 1.089679 1.782885 1.808319 0.000000 10 C 3.143217 3.063051 3.829672 3.804763 0.000000 11 H 3.532172 3.322116 3.991646 4.395060 1.088580 12 H 3.257168 2.911452 4.126222 3.761779 1.089585 13 H 3.979186 4.055219 4.658914 4.508996 1.089786 11 12 13 11 H 0.000000 12 H 1.806866 0.000000 13 H 1.792427 1.775947 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): 5.7805325 5.7400346 3.0591398 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.6490045407 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.21D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.004934 0.009106 0.008491 Rot= 1.000000 -0.000219 -0.000287 -0.000642 Ang= -0.08 deg. B after Tr= 0.018886 -0.035734 -0.031905 Rot= 0.999996 0.000842 0.001050 0.002502 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640839315 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0048 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 16 -0.000271872 0.000633741 0.019038459 2 6 -0.001752257 0.003574185 -0.007850951 3 1 0.000875825 0.000037915 0.000885144 4 1 0.000099426 -0.000052729 -0.000304475 5 1 -0.000264649 -0.001233528 0.001067009 6 6 -0.003663346 -0.002868479 -0.006466641 7 1 0.001626798 -0.000503831 0.000272097 8 1 0.000343434 0.001026982 0.000479644 9 1 0.000046039 -0.000187329 -0.000436384 10 6 0.004666917 -0.001638705 -0.006275303 11 1 -0.001521357 -0.000228301 0.000632067 12 1 0.000288139 -0.000101625 -0.000683899 13 1 -0.000473097 0.001541704 -0.000356767 ------------------------------------------------------------------- Cartesian Forces: Max 0.019038459 RMS 0.003865625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327053 RMS 0.001538520 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02421 0.00112 0.00635 0.00636 0.00636 Eigenvalues --- 0.07380 0.07457 0.07635 0.07839 0.07956 Eigenvalues --- 0.08206 0.11981 0.15205 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16161 0.20154 Eigenvalues --- 0.21579 0.24567 0.24716 0.27751 0.27767 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37280 RFO step: Lambda=-2.63874260D-02 EMin=-2.42103157D-02 I= 1 Eig= -2.42D-02 Dot1= -4.48D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.48D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.13D-04. Quartic linear search produced a step of -0.00429. Iteration 1 RMS(Cart)= 0.05183031 RMS(Int)= 0.00369548 Iteration 2 RMS(Cart)= 0.00489092 RMS(Int)= 0.00239304 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00239303 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00239303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43013 0.00293 0.00016 -0.02704 -0.02687 3.40326 R2 3.42962 0.00333 0.00016 -0.02128 -0.02113 3.40849 R3 3.43589 0.00329 0.00016 -0.01390 -0.01374 3.42215 R4 2.05890 0.00094 0.00002 0.05761 0.05763 2.11654 R5 2.05830 0.00027 0.00000 0.07243 0.07243 2.13073 R6 2.05961 0.00090 0.00002 0.05846 0.05848 2.11809 R7 2.05968 0.00147 0.00003 0.05020 0.05024 2.10991 R8 2.05819 0.00011 0.00001 0.06719 0.06720 2.12538 R9 2.05920 0.00034 0.00001 0.07009 0.07010 2.12929 R10 2.05712 0.00005 0.00001 0.06760 0.06760 2.12472 R11 2.05902 0.00064 0.00001 0.06523 0.06525 2.12426 R12 2.05940 0.00139 0.00003 0.05167 0.05170 2.11110 A1 2.08289 -0.00007 0.00001 -0.02789 -0.03659 2.04630 A2 2.09363 -0.00022 0.00001 -0.00341 -0.01330 2.08033 A3 2.09097 -0.00032 0.00001 -0.01007 -0.01961 2.07136 A4 1.85838 -0.00094 -0.00001 -0.06711 -0.06721 1.79118 A5 1.94656 0.00040 -0.00010 0.13743 0.13747 2.08403 A6 1.85828 -0.00191 -0.00007 -0.02987 -0.03115 1.82713 A7 1.94728 0.00064 0.00008 -0.01354 -0.01235 1.93492 A8 1.90631 0.00065 0.00000 -0.00388 -0.00608 1.90022 A9 1.94292 0.00098 0.00009 -0.02654 -0.02722 1.91569 A10 1.84727 -0.00113 -0.00011 -0.01773 -0.01801 1.82927 A11 1.89711 -0.00169 0.00001 -0.01716 -0.01755 1.87956 A12 1.92068 0.00068 -0.00008 0.07951 0.07923 1.99991 A13 1.92163 0.00082 0.00003 -0.00986 -0.01024 1.91139 A14 1.91579 0.00045 0.00004 -0.02386 -0.02380 1.89199 A15 1.95804 0.00074 0.00010 -0.01067 -0.01096 1.94708 A16 1.90846 -0.00239 -0.00001 0.01390 0.01353 1.92199 A17 1.90219 0.00088 -0.00007 0.04502 0.04451 1.94670 A18 1.85586 -0.00109 -0.00013 0.00842 0.00815 1.86402 A19 1.95655 0.00093 0.00010 -0.01580 -0.01631 1.94024 A20 1.93275 0.00123 0.00007 -0.01955 -0.01954 1.91321 A21 1.90508 0.00034 0.00002 -0.02954 -0.02974 1.87533 D1 2.68343 0.00149 -0.00010 0.10080 0.10148 2.78491 D2 -1.47172 0.00190 -0.00006 0.12229 0.12087 -1.35086 D3 0.65089 0.00211 -0.00005 0.15156 0.15014 0.80103 D4 -0.64787 -0.00216 0.00005 -0.14786 -0.14573 -0.79360 D5 1.48017 -0.00175 0.00008 -0.12637 -0.12634 1.35382 D6 -2.68040 -0.00154 0.00009 -0.09710 -0.09707 -2.77747 D7 3.00951 -0.00135 0.00005 -0.09890 -0.09795 2.91156 D8 -1.21000 -0.00185 0.00003 -0.12859 -0.12742 -1.33742 D9 0.94062 -0.00161 0.00011 -0.10198 -0.10060 0.84001 D10 0.05732 0.00228 -0.00009 0.14864 0.14725 0.20457 D11 2.12100 0.00178 -0.00011 0.11895 0.11777 2.23878 D12 -2.01157 0.00203 -0.00003 0.14556 0.14459 -1.86698 D13 1.93240 0.00177 -0.00010 0.12710 0.12727 2.05967 D14 -2.20653 0.00195 -0.00003 0.14523 0.14584 -2.06070 D15 -0.15504 0.00221 -0.00011 0.13806 0.13852 -0.01653 D16 -1.39977 -0.00187 0.00004 -0.12466 -0.12533 -1.52510 D17 0.74448 -0.00169 0.00011 -0.10653 -0.10676 0.63772 D18 2.79597 -0.00143 0.00004 -0.11370 -0.11408 2.68189 Item Value Threshold Converged? Maximum Force 0.003327 0.000015 NO RMS Force 0.001539 0.000010 NO Maximum Displacement 0.241567 0.000060 NO RMS Displacement 0.052099 0.000040 NO Predicted change in Energy=-8.788288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.706461 -2.678229 -0.469654 2 6 0 -4.599479 -1.137231 -0.736443 3 1 0 -3.971296 -0.391619 -0.185173 4 1 0 -4.802681 -0.790365 -1.789878 5 1 0 -5.567847 -1.271382 -0.188211 6 6 0 -4.625879 -4.214223 -0.690345 7 1 0 -3.845409 -5.012037 -0.721574 8 1 0 -5.274027 -4.358034 0.217498 9 1 0 -5.227667 -4.267873 -1.641444 10 6 0 -1.907789 -2.704325 -0.678312 11 1 0 -1.409592 -2.973782 0.292956 12 1 0 -1.597942 -3.404460 -1.501375 13 1 0 -1.603069 -1.673597 -0.982880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.800926 0.000000 3 H 2.319408 1.120022 0.000000 4 H 2.551219 1.127534 1.850751 0.000000 5 H 2.350146 1.120844 1.822900 1.839075 0.000000 6 C 1.803695 3.077451 3.911008 3.600422 3.130456 7 H 2.351474 3.947526 4.653153 4.458717 4.152561 8 H 2.398163 3.426163 4.194246 4.120678 3.127035 9 H 2.492815 3.318820 4.327186 3.506524 3.347621 10 C 1.810922 3.115182 3.138449 3.644067 3.961003 11 H 2.438141 3.822036 3.668583 4.540766 4.518934 12 H 2.457176 3.838577 4.054925 4.145730 4.694099 13 H 2.386826 3.053996 2.808613 3.415971 4.063586 6 7 8 9 10 6 C 0.000000 7 H 1.116518 0.000000 8 H 1.124703 1.830444 0.000000 9 H 1.126772 1.819499 1.861704 0.000000 10 C 3.109333 3.013599 3.856007 3.793928 0.000000 11 H 3.584700 3.334210 4.105570 4.471495 1.124353 12 H 3.237574 2.871150 4.168625 3.733631 1.124111 13 H 3.959512 4.030080 4.703513 4.505738 1.117146 11 12 13 11 H 0.000000 12 H 1.854881 0.000000 13 H 1.831849 1.806862 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): 5.8477556 5.7009067 3.1080274 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.2946959329 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.10D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001165 -0.002170 0.088275 Rot= 0.999997 0.001576 0.001632 0.000605 Ang= 0.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640248184 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0055 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 16 -0.004286031 -0.000709044 0.031951075 2 6 -0.009959501 0.024632319 -0.007104923 3 1 -0.012618589 -0.008562422 -0.009021243 4 1 0.008296155 -0.012952825 0.017595773 5 1 0.015856303 0.002084350 -0.007471446 6 6 -0.011664033 -0.023451556 -0.012325037 7 1 -0.010958627 0.009369810 0.001769669 8 1 0.012292192 0.004238145 -0.017140230 9 1 0.012500819 0.004654523 0.017262282 10 6 0.026785093 -0.001723910 -0.018266349 11 1 -0.014307134 0.003998664 -0.016572790 12 1 -0.006717048 0.011636218 0.014371899 13 1 -0.005219599 -0.013214273 0.004951321 ------------------------------------------------------------------- Cartesian Forces: Max 0.031951075 RMS 0.013510181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021917441 RMS 0.009015295 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 ITU= 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55709. Iteration 1 RMS(Cart)= 0.02929745 RMS(Int)= 0.00107822 Iteration 2 RMS(Cart)= 0.00162261 RMS(Int)= 0.00059601 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00059601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40326 0.00456 0.01497 0.00000 0.01497 3.41823 R2 3.40849 0.00459 0.01177 0.00000 0.01177 3.42026 R3 3.42215 0.00232 0.00765 0.00000 0.00765 3.42980 R4 2.11654 -0.01722 -0.03211 0.00000 -0.03211 2.08443 R5 2.13073 -0.02192 -0.04035 0.00000 -0.04035 2.09038 R6 2.11809 -0.01761 -0.03258 0.00000 -0.03258 2.08551 R7 2.10991 -0.01441 -0.02799 0.00000 -0.02799 2.08193 R8 2.12538 -0.02146 -0.03743 0.00000 -0.03743 2.08795 R9 2.12929 -0.02147 -0.03905 0.00000 -0.03905 2.09024 R10 2.12472 -0.02161 -0.03766 0.00000 -0.03766 2.08706 R11 2.12426 -0.01962 -0.03635 0.00000 -0.03635 2.08791 R12 2.11110 -0.01497 -0.02880 0.00000 -0.02880 2.08230 A1 2.04630 0.00334 0.02039 0.00000 0.02262 2.06892 A2 2.08033 -0.00340 0.00741 0.00000 0.00985 2.09018 A3 2.07136 -0.00319 0.01092 0.00000 0.01330 2.08467 A4 1.79118 0.00894 0.03744 0.00000 0.03749 1.82867 A5 2.08403 -0.01413 -0.07658 0.00000 -0.07663 2.00741 A6 1.82713 0.00137 0.01735 0.00000 0.01766 1.84479 A7 1.93492 0.00130 0.00688 0.00000 0.00661 1.94153 A8 1.90022 -0.00175 0.00339 0.00000 0.00393 1.90415 A9 1.91569 0.00482 0.01517 0.00000 0.01535 1.93104 A10 1.82927 0.00333 0.01003 0.00000 0.01007 1.83934 A11 1.87956 -0.00137 0.00978 0.00000 0.00987 1.88943 A12 1.99991 -0.00606 -0.04414 0.00000 -0.04409 1.95582 A13 1.91139 -0.00005 0.00570 0.00000 0.00581 1.91720 A14 1.89199 0.00187 0.01326 0.00000 0.01325 1.90524 A15 1.94708 0.00246 0.00611 0.00000 0.00620 1.95328 A16 1.92199 -0.00783 -0.00754 0.00000 -0.00745 1.91454 A17 1.94670 -0.00024 -0.02479 0.00000 -0.02469 1.92201 A18 1.86402 -0.00018 -0.00454 0.00000 -0.00451 1.85951 A19 1.94024 0.00330 0.00909 0.00000 0.00924 1.94948 A20 1.91321 0.00318 0.01088 0.00000 0.01090 1.92411 A21 1.87533 0.00200 0.01657 0.00000 0.01663 1.89196 D1 2.78491 0.00494 -0.05653 0.00000 -0.05675 2.72815 D2 -1.35086 0.00500 -0.06733 0.00000 -0.06703 -1.41789 D3 0.80103 0.00293 -0.08364 0.00000 -0.08335 0.71768 D4 -0.79360 -0.00367 0.08119 0.00000 0.08071 -0.71289 D5 1.35382 -0.00361 0.07038 0.00000 0.07044 1.42426 D6 -2.77747 -0.00568 0.05408 0.00000 0.05412 -2.72336 D7 2.91156 -0.00356 0.05457 0.00000 0.05438 2.96593 D8 -1.33742 -0.00261 0.07098 0.00000 0.07074 -1.26668 D9 0.84001 -0.00473 0.05605 0.00000 0.05577 0.89578 D10 0.20457 0.00508 -0.08203 0.00000 -0.08174 0.12282 D11 2.23878 0.00602 -0.06561 0.00000 -0.06538 2.17340 D12 -1.86698 0.00390 -0.08055 0.00000 -0.08036 -1.94733 D13 2.05967 0.00433 -0.07090 0.00000 -0.07100 1.98867 D14 -2.06070 0.00275 -0.08124 0.00000 -0.08143 -2.14213 D15 -0.01653 0.00491 -0.07717 0.00000 -0.07734 -0.09386 D16 -1.52510 -0.00278 0.06982 0.00000 0.07003 -1.45508 D17 0.63772 -0.00436 0.05947 0.00000 0.05959 0.69731 D18 2.68189 -0.00219 0.06355 0.00000 0.06369 2.74558 Item Value Threshold Converged? Maximum Force 0.021917 0.000015 NO RMS Force 0.009015 0.000010 NO Maximum Displacement 0.135431 0.000060 NO RMS Displacement 0.029203 0.000040 NO Predicted change in Energy=-1.003190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.705637 -2.680984 -0.541321 2 6 0 -4.603758 -1.121501 -0.723862 3 1 0 -3.990659 -0.379132 -0.185645 4 1 0 -4.788187 -0.807406 -1.768357 5 1 0 -5.556990 -1.261099 -0.185529 6 6 0 -4.626707 -4.231881 -0.690214 7 1 0 -3.861609 -5.023594 -0.729935 8 1 0 -5.246780 -4.354566 0.216013 9 1 0 -5.234110 -4.267285 -1.613948 10 6 0 -1.896391 -2.700629 -0.684040 11 1 0 -1.449106 -2.968249 0.289649 12 1 0 -1.585596 -3.398772 -1.482010 13 1 0 -1.593608 -1.682058 -0.975636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.808848 0.000000 3 H 2.346544 1.103032 0.000000 4 H 2.487534 1.106182 1.823306 0.000000 5 H 2.360121 1.103604 1.797570 1.817206 0.000000 6 C 1.809923 3.110646 3.937362 3.593813 3.153676 7 H 2.355360 3.972046 4.678026 4.439944 4.162578 8 H 2.397823 3.427762 4.188466 4.090278 3.134805 9 H 2.450124 3.329498 4.324807 3.491912 3.343917 10 C 1.814972 3.134496 3.166024 3.622502 3.964939 11 H 2.421768 3.793351 3.659088 4.478179 4.473798 12 H 2.427897 3.856170 4.072237 4.129620 4.692811 13 H 2.376372 3.072233 2.840344 3.405695 4.063234 6 7 8 9 10 6 C 0.000000 7 H 1.101709 0.000000 8 H 1.104894 1.805856 0.000000 9 H 1.106108 1.799233 1.832086 0.000000 10 C 3.130399 3.043082 3.843268 3.802566 0.000000 11 H 3.557253 3.329288 4.043467 4.431414 1.104424 12 H 3.251056 2.895841 4.147420 3.752782 1.104877 13 H 3.972751 4.045992 4.680597 4.510442 1.101904 11 12 13 11 H 0.000000 12 H 1.828320 0.000000 13 H 1.810003 1.789856 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): 5.8092059 5.7210296 3.0767599 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.4529707261 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000357 -0.001052 0.038535 Rot= 0.999999 0.000681 0.000696 0.000262 Ang= 0.12 deg. B after Tr= 0.000647 0.001271 -0.049751 Rot= 0.999999 -0.000897 -0.000938 -0.000342 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.641826192 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0052 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 16 -0.002211528 0.000193052 0.026276923 2 6 -0.005494408 0.013037103 -0.008383929 3 1 -0.005309168 -0.004232700 -0.003642403 4 1 0.003745040 -0.005798826 0.008323203 5 1 0.007303634 0.000293848 -0.002875559 6 6 -0.007752028 -0.011999412 -0.009544426 7 1 -0.004113332 0.004171137 0.001027351 8 1 0.005849907 0.002460322 -0.007889726 9 1 0.006036933 0.001785892 0.007792876 10 6 0.014855370 -0.001922797 -0.011688450 11 1 -0.007233417 0.001789645 -0.007658182 12 1 -0.002968387 0.005539548 0.006258612 13 1 -0.002708615 -0.005316810 0.002003708 ------------------------------------------------------------------- Cartesian Forces: Max 0.026276923 RMS 0.007730625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010125929 RMS 0.004373233 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00635 0.00636 0.00636 0.07005 Eigenvalues --- 0.07264 0.07452 0.07786 0.07962 0.08131 Eigenvalues --- 0.12276 0.15086 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.17700 0.23397 Eigenvalues --- 0.23922 0.24059 0.27751 0.27770 0.36997 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.50425 RFO step: Lambda=-7.89938381D-03 EMin= 4.46595887D-04 Quartic linear search produced a step of -0.00190. Iteration 1 RMS(Cart)= 0.06519537 RMS(Int)= 0.01050396 Iteration 2 RMS(Cart)= 0.01435382 RMS(Int)= 0.00584738 Iteration 3 RMS(Cart)= 0.00005414 RMS(Int)= 0.00584703 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00584703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41823 0.00339 0.00002 -0.04668 -0.04666 3.37157 R2 3.42026 0.00377 0.00002 -0.03932 -0.03930 3.38096 R3 3.42980 0.00281 0.00001 -0.03520 -0.03519 3.39461 R4 2.08443 -0.00758 -0.00005 0.01075 0.01070 2.09513 R5 2.09038 -0.01013 -0.00006 0.02275 0.02269 2.11307 R6 2.08551 -0.00775 -0.00005 0.01091 0.01086 2.09637 R7 2.08193 -0.00589 -0.00004 0.00569 0.00565 2.08758 R8 2.08795 -0.01002 -0.00006 0.01685 0.01679 2.10474 R9 2.09024 -0.00988 -0.00006 0.02031 0.02025 2.11049 R10 2.08706 -0.01011 -0.00006 0.01756 0.01751 2.10457 R11 2.08791 -0.00885 -0.00005 0.01677 0.01672 2.10463 R12 2.08230 -0.00619 -0.00004 0.00696 0.00692 2.08922 A1 2.06892 0.00142 0.00003 -0.03636 -0.05969 2.00923 A2 2.09018 -0.00155 0.00001 -0.03202 -0.05574 2.03444 A3 2.08467 -0.00143 0.00001 -0.03323 -0.05683 2.02783 A4 1.82867 0.00326 0.00006 -0.03671 -0.03657 1.79210 A5 2.00741 -0.00599 -0.00012 0.09582 0.09574 2.10315 A6 1.84479 -0.00070 0.00003 -0.01550 -0.01584 1.82895 A7 1.94153 0.00113 0.00001 -0.02185 -0.02143 1.92011 A8 1.90415 -0.00040 0.00000 0.00727 0.00678 1.91093 A9 1.93104 0.00274 0.00002 -0.03064 -0.03093 1.90011 A10 1.83934 0.00078 0.00002 0.02615 0.02515 1.86450 A11 1.88943 -0.00179 0.00001 -0.04881 -0.04825 1.84119 A12 1.95582 -0.00216 -0.00007 0.07292 0.07234 2.02816 A13 1.91720 0.00051 0.00001 -0.00665 -0.00647 1.91072 A14 1.90524 0.00110 0.00002 -0.01536 -0.01718 1.88806 A15 1.95328 0.00153 0.00001 -0.02593 -0.02511 1.92817 A16 1.91454 -0.00508 -0.00001 -0.04338 -0.04285 1.87169 A17 1.92201 0.00049 -0.00004 0.06191 0.06100 1.98301 A18 1.85951 -0.00069 -0.00001 0.04550 0.04441 1.90392 A19 1.94948 0.00200 0.00001 -0.02751 -0.02689 1.92259 A20 1.92411 0.00218 0.00002 -0.01868 -0.01824 1.90587 A21 1.89196 0.00106 0.00002 -0.01374 -0.01602 1.87594 D1 2.72815 0.00320 -0.00009 0.18496 0.18347 2.91162 D2 -1.41789 0.00332 -0.00010 0.18935 0.18718 -1.23070 D3 0.71768 0.00253 -0.00013 0.19934 0.19731 0.91499 D4 -0.71289 -0.00281 0.00012 -0.19654 -0.19424 -0.90713 D5 1.42426 -0.00268 0.00011 -0.19215 -0.19053 1.23373 D6 -2.72336 -0.00348 0.00008 -0.18216 -0.18040 -2.90376 D7 2.96593 -0.00241 0.00008 -0.14958 -0.14681 2.81912 D8 -1.26668 -0.00228 0.00011 -0.16733 -0.16508 -1.43176 D9 0.89578 -0.00306 0.00009 -0.18606 -0.18511 0.71067 D10 0.12282 0.00359 -0.00012 0.23048 0.22924 0.35206 D11 2.17340 0.00372 -0.00010 0.21273 0.21097 2.38436 D12 -1.94733 0.00294 -0.00012 0.19399 0.19094 -1.75639 D13 1.98867 0.00308 -0.00011 0.21179 0.21023 2.19890 D14 -2.14213 0.00250 -0.00012 0.18939 0.18660 -1.95553 D15 -0.09386 0.00362 -0.00012 0.23128 0.23073 0.13687 D16 -1.45508 -0.00249 0.00011 -0.17370 -0.17202 -1.62709 D17 0.69731 -0.00307 0.00009 -0.19610 -0.19564 0.50167 D18 2.74558 -0.00194 0.00010 -0.15420 -0.15151 2.59407 Item Value Threshold Converged? Maximum Force 0.010126 0.000015 NO RMS Force 0.004373 0.000010 NO Maximum Displacement 0.389207 0.000060 NO RMS Displacement 0.074597 0.000040 NO Predicted change in Energy=-6.266508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.706281 -2.676627 -0.335362 2 6 0 -4.582802 -1.171962 -0.723831 3 1 0 -3.975953 -0.397822 -0.212318 4 1 0 -4.760949 -0.877435 -1.787720 5 1 0 -5.561270 -1.273756 -0.211098 6 6 0 -4.597188 -4.187416 -0.688590 7 1 0 -3.848441 -4.998767 -0.726684 8 1 0 -5.272094 -4.345558 0.183191 9 1 0 -5.179227 -4.205409 -1.641586 10 6 0 -1.944925 -2.694135 -0.687780 11 1 0 -1.423161 -2.985453 0.252006 12 1 0 -1.662025 -3.385411 -1.513908 13 1 0 -1.624821 -1.677406 -0.981156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.784157 0.000000 3 H 2.298002 1.108695 0.000000 4 H 2.541409 1.118187 1.824318 0.000000 5 H 2.329049 1.109349 1.811213 1.811993 0.000000 6 C 1.789125 3.015695 3.869599 3.491545 3.105941 7 H 2.359169 3.896631 4.631363 4.352453 4.132229 8 H 2.346487 3.371873 4.173851 4.021646 3.110475 9 H 2.492582 3.224872 4.241273 3.357339 3.284332 10 C 1.796352 3.045769 3.102288 3.527075 3.914415 11 H 2.377606 3.771517 3.664448 4.443540 4.502034 12 H 2.463803 3.748936 3.996759 3.996029 4.621742 13 H 2.397493 3.011868 2.785008 3.335536 4.031321 6 7 8 9 10 6 C 0.000000 7 H 1.104700 0.000000 8 H 1.113781 1.811447 0.000000 9 H 1.116824 1.799293 1.832506 0.000000 10 C 3.043746 2.989351 3.815213 3.695186 0.000000 11 H 3.521914 3.300492 4.082757 4.379727 1.113688 12 H 3.152704 2.828967 4.103002 3.613780 1.113724 13 H 3.901374 4.005082 4.666621 4.411436 1.105565 11 12 13 11 H 0.000000 12 H 1.826328 0.000000 13 H 1.808962 1.789550 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): 5.9557487 5.8255991 3.2313309 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.2487941109 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.84D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.006266 0.013052 0.129358 Rot= 1.000000 0.000190 -0.000287 -0.000686 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.652499131 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0052 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 16 -0.001545736 -0.000327165 0.036859431 2 6 -0.010106925 0.022850203 -0.014103306 3 1 -0.009152592 -0.004589537 -0.004531908 4 1 0.007416037 -0.011283588 0.012385343 5 1 0.010354291 0.001647802 -0.002849575 6 6 -0.015442790 -0.020281713 -0.014002932 7 1 -0.004873528 0.005638847 0.002408393 8 1 0.008586850 0.001539887 -0.011794782 9 1 0.010032864 0.005059016 0.011683097 10 6 0.025642054 -0.004956327 -0.016964608 11 1 -0.009317626 0.003229249 -0.011576382 12 1 -0.006578519 0.007810966 0.009164520 13 1 -0.005014382 -0.006337639 0.003322709 ------------------------------------------------------------------- Cartesian Forces: Max 0.036859431 RMS 0.011998314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015938709 RMS 0.007283334 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.07D-02 DEPred=-6.27D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 1.4270D+00 2.5119D+00 Trust test= 1.70D+00 RLast= 8.37D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09834 0.00045 0.00635 0.00636 0.00647 Eigenvalues --- 0.06130 0.06377 0.06905 0.07668 0.08002 Eigenvalues --- 0.08180 0.10504 0.14558 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16235 0.19125 Eigenvalues --- 0.20347 0.20618 0.21733 0.27743 0.27762 Eigenvalues --- 0.37068 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37254 RFO step: Lambda=-1.19539805D-01 EMin=-9.83367598D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16402239 RMS(Int)= 0.03910743 Iteration 2 RMS(Cart)= 0.04706323 RMS(Int)= 0.00543806 Iteration 3 RMS(Cart)= 0.00243782 RMS(Int)= 0.00499100 Iteration 4 RMS(Cart)= 0.00002840 RMS(Int)= 0.00499096 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00499096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37157 0.00999 0.00000 0.12326 0.12326 3.49483 R2 3.38096 0.00995 0.00000 0.11400 0.11400 3.49496 R3 3.39461 0.00779 0.00000 0.08273 0.08273 3.47734 R4 2.09513 -0.01030 0.00000 -0.20380 -0.20380 1.89133 R5 2.11307 -0.01594 0.00000 -0.26949 -0.26949 1.84357 R6 2.09637 -0.01060 0.00000 -0.20783 -0.20783 1.88854 R7 2.08758 -0.00753 0.00000 -0.17498 -0.17498 1.91260 R8 2.10474 -0.01465 0.00000 -0.24904 -0.24904 1.85570 R9 2.11049 -0.01528 0.00000 -0.26083 -0.26083 1.84966 R10 2.10457 -0.01498 0.00000 -0.25254 -0.25254 1.85203 R11 2.10463 -0.01332 0.00000 -0.23965 -0.23965 1.86498 R12 2.08922 -0.00816 0.00000 -0.18181 -0.18181 1.90741 A1 2.00923 0.00108 0.00000 0.01991 0.00716 2.01640 A2 2.03444 -0.00382 0.00000 -0.08274 -0.08825 1.94619 A3 2.02783 -0.00390 0.00000 -0.07070 -0.07680 1.95103 A4 1.79210 0.00871 0.00000 0.20882 0.20757 1.99967 A5 2.10315 -0.01517 0.00000 -0.37511 -0.36868 1.73447 A6 1.82895 0.00183 0.00000 0.08450 0.07610 1.90505 A7 1.92011 0.00216 0.00000 0.03871 0.05304 1.97315 A8 1.91093 -0.00274 0.00000 -0.03885 -0.05220 1.85873 A9 1.90011 0.00551 0.00000 0.09714 0.09455 1.99466 A10 1.86450 0.00045 0.00000 0.05230 0.05145 1.91594 A11 1.84119 0.00265 0.00000 0.05379 0.05224 1.89343 A12 2.02816 -0.00838 0.00000 -0.21118 -0.21121 1.81695 A13 1.91072 -0.00057 0.00000 -0.00524 -0.00768 1.90305 A14 1.88806 0.00352 0.00000 0.07305 0.07378 1.96185 A15 1.92817 0.00241 0.00000 0.04236 0.04152 1.96969 A16 1.87169 -0.00242 0.00000 -0.05341 -0.05577 1.81591 A17 1.98301 -0.00351 0.00000 -0.10052 -0.10296 1.88005 A18 1.90392 -0.00315 0.00000 -0.02560 -0.02676 1.87715 A19 1.92259 0.00313 0.00000 0.05663 0.05244 1.97503 A20 1.90587 0.00263 0.00000 0.04627 0.04516 1.95103 A21 1.87594 0.00348 0.00000 0.08069 0.07917 1.95511 D1 2.91162 0.00550 0.00000 0.13096 0.14256 3.05419 D2 -1.23070 0.00593 0.00000 0.11669 0.10993 -1.12077 D3 0.91499 0.00442 0.00000 0.06074 0.05706 0.97205 D4 -0.90713 -0.00514 0.00000 -0.07994 -0.06911 -0.97624 D5 1.23373 -0.00471 0.00000 -0.09421 -0.10174 1.13199 D6 -2.90376 -0.00622 0.00000 -0.15016 -0.15462 -3.05837 D7 2.81912 -0.00485 0.00000 -0.10222 -0.10435 2.71477 D8 -1.43176 -0.00403 0.00000 -0.05857 -0.05873 -1.49049 D9 0.71067 -0.00431 0.00000 -0.09939 -0.09953 0.61114 D10 0.35206 0.00573 0.00000 0.11282 0.11232 0.46438 D11 2.38436 0.00655 0.00000 0.15648 0.15794 2.54230 D12 -1.75639 0.00627 0.00000 0.11566 0.11714 -1.63924 D13 2.19890 0.00507 0.00000 0.11858 0.11341 2.31230 D14 -1.95553 0.00506 0.00000 0.08812 0.08545 -1.87008 D15 0.13687 0.00498 0.00000 0.10725 0.10355 0.24042 D16 -1.62709 -0.00375 0.00000 -0.05947 -0.05695 -1.68404 D17 0.50167 -0.00376 0.00000 -0.08994 -0.08491 0.41676 D18 2.59407 -0.00384 0.00000 -0.07080 -0.06681 2.52726 Item Value Threshold Converged? Maximum Force 0.015939 0.000015 NO RMS Force 0.007283 0.000010 NO Maximum Displacement 0.617183 0.000060 NO RMS Displacement 0.190896 0.000040 NO Predicted change in Energy=-9.985100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.713622 -2.686381 -0.180613 2 6 0 -4.567835 -1.117884 -0.660561 3 1 0 -4.129491 -0.284585 -0.321205 4 1 0 -4.524727 -1.204034 -1.631370 5 1 0 -5.495270 -1.122483 -0.288285 6 6 0 -4.577881 -4.246597 -0.669757 7 1 0 -3.906932 -5.000613 -0.744894 8 1 0 -5.234296 -4.470055 0.025584 9 1 0 -4.993270 -4.029809 -1.529118 10 6 0 -1.952239 -2.685561 -0.713159 11 1 0 -1.463126 -2.982997 0.082327 12 1 0 -1.868565 -3.307063 -1.475209 13 1 0 -1.711883 -1.739097 -0.968576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.849382 0.000000 3 H 2.441585 1.000847 0.000000 4 H 2.227093 0.975577 1.648675 0.000000 5 H 2.373107 0.999372 1.602656 1.659060 0.000000 6 C 1.849453 3.128743 4.002509 3.191350 3.278294 7 H 2.389864 3.939478 4.740250 3.947344 4.215590 8 H 2.352967 3.485974 4.342697 3.730399 3.372367 9 H 2.293635 3.068337 4.028880 2.866181 3.200658 10 C 1.840130 3.049873 3.264773 3.107367 3.895741 11 H 2.285137 3.697263 3.814941 3.933811 4.456125 12 H 2.337833 3.569624 3.947010 3.391506 4.397063 13 H 2.350573 2.938918 2.894741 2.938993 3.893202 6 7 8 9 10 6 C 0.000000 7 H 1.012106 0.000000 8 H 0.981994 1.623891 0.000000 9 H 0.978799 1.654569 1.633709 0.000000 10 C 3.054949 3.030066 3.808157 3.423546 0.000000 11 H 3.444417 3.275249 4.054168 4.019265 0.980050 12 H 2.978568 2.748893 3.864333 3.207655 0.986907 13 H 3.819789 3.937735 4.566604 4.040924 1.009357 11 12 13 11 H 0.000000 12 H 1.641742 0.000000 13 H 1.647290 1.655217 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): 5.9946572 5.6320699 3.2264088 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0860390236 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 7.84D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.004850 -0.003496 0.079340 Rot= 0.999981 -0.003499 -0.005039 -0.000686 Ang= -0.71 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.587015447 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0022 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 16 0.009180301 0.002377786 0.059778317 2 6 0.030387971 -0.069065522 0.021025481 3 1 0.049140737 0.055989394 0.031161742 4 1 -0.007374526 0.008315543 -0.108370118 5 1 -0.075326177 -0.009821670 0.027833725 6 6 0.058484050 0.061721493 0.005625952 7 1 0.050458836 -0.043770427 -0.005768566 8 1 -0.066247443 -0.015465589 0.073204292 9 1 -0.047208724 0.011433960 -0.092453789 10 6 -0.082135562 0.021546390 -0.001669748 11 1 0.051828173 -0.030850050 0.081070362 12 1 0.012351663 -0.056742132 -0.073475584 13 1 0.016460700 0.064330822 -0.017962064 ------------------------------------------------------------------- Cartesian Forces: Max 0.108370118 RMS 0.050207167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106786303 RMS 0.038791699 Search for a local minimum. Step number 10 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 7 10 9 DE= 6.55D-02 DEPred=-9.99D-02 R=-6.56D-01 Trust test=-6.56D-01 RLast= 1.00D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75027. Iteration 1 RMS(Cart)= 0.12632482 RMS(Int)= 0.01823735 Iteration 2 RMS(Cart)= 0.02922612 RMS(Int)= 0.00157646 Iteration 3 RMS(Cart)= 0.00124064 RMS(Int)= 0.00092841 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00092841 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49483 -0.00354 -0.09248 0.00000 -0.09248 3.40235 R2 3.49496 -0.00451 -0.08553 0.00000 -0.08553 3.40943 R3 3.47734 0.00205 -0.06207 0.00000 -0.06207 3.41527 R4 1.89133 0.07870 0.15291 0.00000 0.15291 2.04423 R5 1.84357 0.10679 0.20219 0.00000 0.20219 2.04577 R6 1.88854 0.08031 0.15593 0.00000 0.15593 2.04447 R7 1.91260 0.06648 0.13128 0.00000 0.13128 2.04388 R8 1.85570 0.09964 0.18685 0.00000 0.18685 2.04255 R9 1.84966 0.10374 0.19569 0.00000 0.19569 2.04535 R10 1.85203 0.10103 0.18947 0.00000 0.18947 2.04150 R11 1.86498 0.09352 0.17980 0.00000 0.17980 2.04479 R12 1.90741 0.06878 0.13640 0.00000 0.13640 2.04381 A1 2.01640 -0.01314 -0.00538 0.00000 -0.00309 2.01331 A2 1.94619 0.00142 0.06621 0.00000 0.06736 2.01355 A3 1.95103 0.00203 0.05762 0.00000 0.05887 2.00990 A4 1.99967 -0.02783 -0.15573 0.00000 -0.15615 1.84352 A5 1.73447 0.03379 0.27661 0.00000 0.27568 2.01015 A6 1.90505 -0.00934 -0.05710 0.00000 -0.05569 1.84936 A7 1.97315 -0.00401 -0.03980 0.00000 -0.04232 1.93083 A8 1.85873 0.01380 0.03916 0.00000 0.04178 1.90051 A9 1.99466 -0.00835 -0.07094 0.00000 -0.07030 1.92436 A10 1.91594 -0.01296 -0.03860 0.00000 -0.03847 1.87747 A11 1.89343 -0.01049 -0.03920 0.00000 -0.03891 1.85452 A12 1.81695 0.01969 0.15846 0.00000 0.15848 1.97544 A13 1.90305 0.00804 0.00576 0.00000 0.00622 1.90926 A14 1.96185 -0.00309 -0.05536 0.00000 -0.05548 1.90637 A15 1.96969 -0.00201 -0.03115 0.00000 -0.03099 1.93870 A16 1.81591 0.00169 0.04185 0.00000 0.04235 1.85826 A17 1.88005 0.00662 0.07725 0.00000 0.07776 1.95781 A18 1.87715 -0.00131 0.02008 0.00000 0.02030 1.89746 A19 1.97503 -0.00228 -0.03934 0.00000 -0.03857 1.93646 A20 1.95103 -0.00086 -0.03388 0.00000 -0.03370 1.91733 A21 1.95511 -0.00306 -0.05940 0.00000 -0.05913 1.89598 D1 3.05419 0.00011 -0.10696 0.00000 -0.10923 2.94495 D2 -1.12077 0.00370 -0.08248 0.00000 -0.08136 -1.20213 D3 0.97205 0.00739 -0.04281 0.00000 -0.04202 0.93003 D4 -0.97624 -0.00744 0.05185 0.00000 0.04982 -0.92641 D5 1.13199 -0.00384 0.07634 0.00000 0.07770 1.20969 D6 -3.05837 -0.00016 0.11600 0.00000 0.11703 -2.94134 D7 2.71477 -0.00201 0.07829 0.00000 0.07874 2.79351 D8 -1.49049 -0.00607 0.04407 0.00000 0.04413 -1.44636 D9 0.61114 -0.00298 0.07467 0.00000 0.07476 0.68591 D10 0.46438 0.00588 -0.08427 0.00000 -0.08423 0.38016 D11 2.54230 0.00182 -0.11850 0.00000 -0.11883 2.42347 D12 -1.63924 0.00491 -0.08789 0.00000 -0.08820 -1.72745 D13 2.31230 0.00728 -0.08509 0.00000 -0.08415 2.22816 D14 -1.87008 0.00868 -0.06411 0.00000 -0.06362 -1.93370 D15 0.24042 0.00802 -0.07769 0.00000 -0.07702 0.16340 D16 -1.68404 -0.00791 0.04273 0.00000 0.04227 -1.64178 D17 0.41676 -0.00651 0.06370 0.00000 0.06279 0.47956 D18 2.52726 -0.00717 0.05012 0.00000 0.04939 2.57665 Item Value Threshold Converged? Maximum Force 0.106786 0.000015 NO RMS Force 0.038792 0.000010 NO Maximum Displacement 0.450320 0.000060 NO RMS Displacement 0.142699 0.000040 NO Predicted change in Energy=-1.686175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.708114 -2.678920 -0.295800 2 6 0 -4.580129 -1.157810 -0.704966 3 1 0 -4.016611 -0.363295 -0.234431 4 1 0 -4.699049 -0.965734 -1.763706 5 1 0 -5.547722 -1.231728 -0.226662 6 6 0 -4.592223 -4.203781 -0.680838 7 1 0 -3.862740 -5.000853 -0.729194 8 1 0 -5.263700 -4.381564 0.147287 9 1 0 -5.132790 -4.158035 -1.617421 10 6 0 -1.945128 -2.691646 -0.693289 11 1 0 -1.429722 -2.985678 0.209475 12 1 0 -1.714905 -3.366190 -1.507432 13 1 0 -1.646304 -1.691921 -0.977859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.800445 0.000000 3 H 2.336890 1.081762 0.000000 4 H 2.464083 1.082573 1.779701 0.000000 5 H 2.341645 1.081884 1.760266 1.775810 0.000000 6 C 1.804191 3.046091 3.908956 3.415986 3.154735 7 H 2.367090 3.909503 4.666413 4.248742 4.159087 8 H 2.348440 3.403850 4.224621 3.954569 3.184646 9 H 2.442164 3.184236 4.190294 3.224952 3.266443 10 C 1.807285 3.048937 3.150049 3.421789 3.915071 11 H 2.353821 3.755312 3.710248 4.319966 4.497163 12 H 2.431722 3.705456 3.991962 3.838356 4.570206 13 H 2.385463 2.994508 2.817142 3.234834 3.999642 6 7 8 9 10 6 C 0.000000 7 H 1.081577 0.000000 8 H 1.080870 1.764775 0.000000 9 H 1.082355 1.764176 1.783619 0.000000 10 C 3.048576 3.001826 3.817763 3.628430 0.000000 11 H 3.503975 3.295694 4.080656 4.292398 1.080315 12 H 3.108661 2.809087 4.045124 3.510136 1.082054 13 H 3.882796 3.990421 4.646040 4.318141 1.081539 11 12 13 11 H 0.000000 12 H 1.781541 0.000000 13 H 1.769316 1.757365 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): 5.8702296 5.8655384 3.2275157 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.5509861511 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.60D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000587 0.000921 0.018489 Rot= 0.999999 -0.000730 -0.001401 -0.000281 Ang= -0.18 deg. B after Tr= -0.003611 0.003910 -0.061046 Rot= 0.999990 0.002713 0.003588 0.000401 Ang= 0.52 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.658952481 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 16 0.000493228 0.001060939 0.042306219 2 6 -0.000512066 0.000111909 -0.014870859 3 1 0.004127825 0.004180042 0.003716183 4 1 0.000730589 -0.001085067 -0.006666268 5 1 -0.005621949 -0.001889787 0.004112420 6 6 -0.002562927 0.000436544 -0.013612067 7 1 0.006596898 -0.004078856 0.000992613 8 1 -0.003985464 0.000222212 0.005144999 9 1 -0.002083832 0.001594399 -0.006167601 10 6 0.001391869 -0.001920059 -0.014222467 11 1 0.001574853 -0.002295631 0.005932083 12 1 -0.000161252 -0.003951780 -0.005585486 13 1 0.000012226 0.007615136 -0.001079769 ------------------------------------------------------------------- Cartesian Forces: Max 0.042306219 RMS 0.008558276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007410063 RMS 0.004520587 Search for a local minimum. Step number 11 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 9 11 ITU= 0 -1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00635 0.00636 0.00649 0.06949 Eigenvalues --- 0.07185 0.07717 0.07793 0.07911 0.08255 Eigenvalues --- 0.11362 0.15720 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16048 0.16350 0.18233 0.19860 Eigenvalues --- 0.19938 0.27503 0.27759 0.28136 0.36916 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37256 0.64865 RFO step: Lambda=-1.90900963D-02 EMin= 4.82774105D-04 Quartic linear search produced a step of -0.00609. Iteration 1 RMS(Cart)= 0.09714052 RMS(Int)= 0.02511491 Iteration 2 RMS(Cart)= 0.03639153 RMS(Int)= 0.01045670 Iteration 3 RMS(Cart)= 0.00058440 RMS(Int)= 0.01044815 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.01044815 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01044815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40235 0.00484 -0.00019 -0.03720 -0.03739 3.36496 R2 3.40943 0.00545 -0.00017 -0.02772 -0.02790 3.38153 R3 3.41527 0.00604 -0.00013 -0.02193 -0.02205 3.39322 R4 2.04423 0.00684 0.00031 -0.00604 -0.00573 2.03851 R5 2.04577 0.00625 0.00041 0.00481 0.00522 2.05099 R6 2.04447 0.00698 0.00032 -0.00590 -0.00559 2.03888 R7 2.04388 0.00741 0.00027 -0.00830 -0.00803 2.03585 R8 2.04255 0.00638 0.00038 -0.00242 -0.00204 2.04050 R9 2.04535 0.00644 0.00040 0.00276 0.00315 2.04851 R10 2.04150 0.00633 0.00038 -0.00156 -0.00118 2.04032 R11 2.04479 0.00663 0.00036 -0.00002 0.00034 2.04513 R12 2.04381 0.00733 0.00028 -0.00719 -0.00691 2.03690 A1 2.01331 -0.00288 -0.00002 -0.09892 -0.13945 1.87386 A2 2.01355 -0.00227 0.00013 -0.10654 -0.14587 1.86768 A3 2.00990 -0.00210 0.00011 -0.10200 -0.14201 1.86789 A4 1.84352 -0.00082 -0.00031 -0.02723 -0.02747 1.81605 A5 2.01015 -0.00316 0.00057 0.04438 0.04521 2.05536 A6 1.84936 -0.00179 -0.00012 -0.02578 -0.02583 1.82353 A7 1.93083 0.00209 -0.00007 -0.01066 -0.01045 1.92038 A8 1.90051 0.00107 0.00006 0.03359 0.03340 1.93391 A9 1.92436 0.00253 -0.00015 -0.01398 -0.01385 1.91051 A10 1.87747 -0.00295 -0.00008 0.03296 0.03179 1.90926 A11 1.85452 -0.00085 -0.00008 -0.08823 -0.08761 1.76691 A12 1.97544 -0.00159 0.00032 0.05678 0.05634 2.03178 A13 1.90926 0.00153 0.00001 0.01550 0.01596 1.92522 A14 1.90637 0.00217 -0.00011 -0.00244 -0.00456 1.90181 A15 1.93870 0.00157 -0.00006 -0.01485 -0.01401 1.92469 A16 1.85826 -0.00151 0.00008 -0.10678 -0.10568 1.75258 A17 1.95781 -0.00128 0.00015 0.06435 0.06305 2.02085 A18 1.89746 -0.00281 0.00004 0.04766 0.04591 1.94337 A19 1.93646 0.00174 -0.00008 -0.01148 -0.01035 1.92611 A20 1.91733 0.00183 -0.00007 0.00396 0.00466 1.92199 A21 1.89598 0.00194 -0.00012 0.00211 -0.00130 1.89468 D1 2.94495 0.00492 -0.00020 0.21752 0.21119 -3.12704 D2 -1.20213 0.00498 -0.00017 0.21191 0.20539 -0.99674 D3 0.93003 0.00488 -0.00009 0.20326 0.19660 1.12663 D4 -0.92641 -0.00497 0.00012 -0.20700 -0.20032 -1.12674 D5 1.20969 -0.00491 0.00015 -0.21262 -0.20613 1.00356 D6 -2.94134 -0.00501 0.00023 -0.22127 -0.21491 3.12693 D7 2.79351 -0.00434 0.00016 -0.16182 -0.15472 2.63879 D8 -1.44636 -0.00444 0.00009 -0.17228 -0.16601 -1.61237 D9 0.68591 -0.00404 0.00015 -0.21679 -0.21174 0.47416 D10 0.38016 0.00560 -0.00017 0.26372 0.25848 0.63863 D11 2.42347 0.00550 -0.00024 0.25326 0.24718 2.67065 D12 -1.72745 0.00590 -0.00018 0.20875 0.20145 -1.52600 D13 2.22816 0.00549 -0.00018 0.24162 0.23503 2.46318 D14 -1.93370 0.00588 -0.00013 0.19543 0.18701 -1.74669 D15 0.16340 0.00562 -0.00016 0.27036 0.26515 0.42855 D16 -1.64178 -0.00470 0.00009 -0.18076 -0.17391 -1.81569 D17 0.47956 -0.00432 0.00013 -0.22695 -0.22193 0.25762 D18 2.57665 -0.00457 0.00011 -0.15202 -0.14379 2.43286 Item Value Threshold Converged? Maximum Force 0.007410 0.000015 NO RMS Force 0.004521 0.000010 NO Maximum Displacement 0.504640 0.000060 NO RMS Displacement 0.130699 0.000040 NO Predicted change in Energy=-1.705945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.704137 -2.676487 -0.028756 2 6 0 -4.535629 -1.246867 -0.688727 3 1 0 -3.987643 -0.412831 -0.279144 4 1 0 -4.602004 -1.154011 -1.768045 5 1 0 -5.528928 -1.295385 -0.270290 6 6 0 -4.533455 -4.123425 -0.677335 7 1 0 -3.831480 -4.937856 -0.744925 8 1 0 -5.257950 -4.316660 0.099652 9 1 0 -5.030356 -4.006318 -1.633621 10 6 0 -2.041078 -2.676085 -0.705858 11 1 0 -1.479909 -3.008310 0.154635 12 1 0 -1.873762 -3.340237 -1.543795 13 1 0 -1.732805 -1.682686 -0.988626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780662 0.000000 3 H 2.295040 1.078732 0.000000 4 H 2.479764 1.085337 1.773024 0.000000 5 H 2.301227 1.078928 1.776102 1.767044 0.000000 6 C 1.789428 2.876582 3.771601 3.164138 3.025635 7 H 2.375479 3.757976 4.551613 3.994742 4.046505 8 H 2.262961 3.250680 4.122748 3.731073 3.055878 9 H 2.470405 2.958404 3.979323 2.887423 3.075127 10 C 1.795614 2.875020 3.015545 3.162798 3.776394 11 H 2.256308 3.626481 3.635024 4.108844 4.416925 12 H 2.467018 3.492689 3.825904 3.503310 4.377611 13 H 2.407309 2.852315 2.683316 3.019817 3.882854 6 7 8 9 10 6 C 0.000000 7 H 1.077327 0.000000 8 H 1.079788 1.770314 0.000000 9 H 1.084024 1.759218 1.775485 0.000000 10 C 2.882282 2.884904 3.699811 3.400889 0.000000 11 H 3.355562 3.172103 3.998549 4.098726 1.079692 12 H 2.904841 2.650140 3.886779 3.227355 1.082235 13 H 3.727968 3.880716 4.533080 4.085233 1.077883 11 12 13 11 H 0.000000 12 H 1.774813 0.000000 13 H 1.768695 1.753727 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): 6.0650308 6.0288085 3.5902183 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7304362862 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.50D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.006176 0.021319 0.158762 Rot= 0.999997 -0.000842 -0.001958 -0.001426 Ang= -0.29 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.670403949 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0044 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 16 0.004814161 0.000606653 0.003185658 2 6 -0.004935060 0.003630450 -0.005471516 3 1 0.000312671 0.009933261 0.004091216 4 1 0.004068932 -0.006421399 -0.005420614 5 1 -0.008870288 0.004844402 0.004313993 6 6 -0.009926505 -0.002359366 0.000110757 7 1 0.007469818 -0.006934718 0.003153087 8 1 -0.008334888 -0.009245780 0.001924767 9 1 0.000535309 0.007287767 -0.005406520 10 6 0.007667752 -0.004594233 0.002568054 11 1 0.013008938 -0.001924128 0.001281176 12 1 -0.005862894 -0.005231052 -0.004961669 13 1 0.000052053 0.010408144 0.000631611 ------------------------------------------------------------------- Cartesian Forces: Max 0.013008938 RMS 0.005861646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017734561 RMS 0.007286730 Search for a local minimum. Step number 12 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 11 12 DE= -1.15D-02 DEPred=-1.71D-02 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-01 DXNew= 1.2000D+00 2.8113D+00 Trust test= 6.71D-01 RLast= 9.37D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.00635 0.00636 0.01931 0.06678 Eigenvalues --- 0.06758 0.07337 0.08167 0.08187 0.08428 Eigenvalues --- 0.10659 0.15190 0.15233 0.15963 0.15997 Eigenvalues --- 0.15999 0.16000 0.16003 0.16108 0.16398 Eigenvalues --- 0.18652 0.27224 0.27736 0.27782 0.36732 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37279 0.62333 RFO step: Lambda=-5.73356292D-03 EMin= 6.29241090D-03 Quartic linear search produced a step of -0.05770. Iteration 1 RMS(Cart)= 0.05429267 RMS(Int)= 0.00195990 Iteration 2 RMS(Cart)= 0.00246480 RMS(Int)= 0.00034314 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00034314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36496 0.01495 0.00216 0.01082 0.01298 3.37794 R2 3.38153 0.01394 0.00161 0.01110 0.01271 3.39424 R3 3.39322 0.01394 0.00127 0.01552 0.01679 3.41001 R4 2.03851 0.00939 0.00033 0.00735 0.00768 2.04618 R5 2.05099 0.00459 -0.00030 0.00610 0.00580 2.05678 R6 2.03888 0.00962 0.00032 0.00791 0.00823 2.04711 R7 2.03585 0.00991 0.00046 0.00683 0.00729 2.04315 R8 2.04050 0.00863 0.00012 0.00967 0.00979 2.05030 R9 2.04851 0.00531 -0.00018 0.00627 0.00609 2.05460 R10 2.04032 0.00838 0.00007 0.01025 0.01032 2.05064 R11 2.04513 0.00614 -0.00002 0.00581 0.00579 2.05092 R12 2.03690 0.00944 0.00040 0.00670 0.00710 2.04400 A1 1.87386 -0.00310 0.00805 -0.05073 -0.04124 1.83262 A2 1.86768 -0.00060 0.00842 -0.03985 -0.03030 1.83739 A3 1.86789 -0.00040 0.00819 -0.03387 -0.02467 1.84322 A4 1.81605 0.00769 0.00159 0.02082 0.02220 1.83825 A5 2.05536 -0.01450 -0.00261 -0.05586 -0.05844 1.99692 A6 1.82353 0.00790 0.00149 0.02168 0.02300 1.84653 A7 1.92038 0.00208 0.00060 0.00335 0.00396 1.92433 A8 1.93391 -0.00549 -0.00193 0.00844 0.00600 1.93991 A9 1.91051 0.00237 0.00080 0.00452 0.00537 1.91588 A10 1.90926 -0.00307 -0.00183 0.00434 0.00243 1.91170 A11 1.76691 0.01597 0.00506 0.01924 0.02428 1.79119 A12 2.03178 -0.01242 -0.00325 -0.03208 -0.03529 1.99649 A13 1.92522 -0.00445 -0.00092 0.00321 0.00213 1.92735 A14 1.90181 0.00553 0.00026 0.00988 0.01013 1.91194 A15 1.92469 -0.00134 0.00081 -0.00343 -0.00251 1.92218 A16 1.75258 0.01773 0.00610 0.01613 0.02224 1.77482 A17 2.02085 -0.01154 -0.00364 -0.02197 -0.02555 1.99531 A18 1.94337 -0.00556 -0.00265 -0.00227 -0.00490 1.93848 A19 1.92611 -0.00236 0.00060 -0.00338 -0.00272 1.92339 A20 1.92199 -0.00397 -0.00027 -0.00098 -0.00130 1.92068 A21 1.89468 0.00602 0.00007 0.01253 0.01268 1.90736 D1 -3.12704 0.00127 -0.01219 0.05214 0.04031 -3.08673 D2 -0.99674 0.00088 -0.01185 0.03776 0.02604 -0.97070 D3 1.12663 0.00098 -0.01134 0.02538 0.01391 1.14054 D4 -1.12674 -0.00097 0.01156 -0.03051 -0.01885 -1.14558 D5 1.00356 -0.00135 0.01189 -0.04490 -0.03311 0.97045 D6 3.12693 -0.00125 0.01240 -0.05727 -0.04524 3.08169 D7 2.63879 -0.00221 0.00893 -0.00424 0.00444 2.64323 D8 -1.61237 -0.00060 0.00958 0.01059 0.02010 -1.59227 D9 0.47416 0.00234 0.01222 0.00317 0.01516 0.48932 D10 0.63863 0.00016 -0.01492 0.08243 0.06763 0.70626 D11 2.67065 0.00176 -0.01426 0.09725 0.08329 2.75394 D12 -1.52600 0.00471 -0.01162 0.08984 0.07835 -1.44765 D13 2.46318 0.00270 -0.01356 0.09418 0.08099 2.54417 D14 -1.74669 0.00594 -0.01079 0.09017 0.07971 -1.66697 D15 0.42855 0.00010 -0.01530 0.08768 0.07265 0.50121 D16 -1.81569 -0.00134 0.01004 0.00052 0.01027 -1.80542 D17 0.25762 0.00189 0.01281 -0.00349 0.00900 0.26662 D18 2.43286 -0.00394 0.00830 -0.00598 0.00194 2.43480 Item Value Threshold Converged? Maximum Force 0.017735 0.000015 NO RMS Force 0.007287 0.000010 NO Maximum Displacement 0.192022 0.000060 NO RMS Displacement 0.055181 0.000040 NO Predicted change in Energy=-2.901340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.694335 -2.676949 0.032127 2 6 0 -4.534195 -1.265906 -0.674169 3 1 0 -4.000238 -0.399975 -0.303364 4 1 0 -4.559417 -1.255625 -1.762231 5 1 0 -5.544441 -1.298545 -0.284493 6 6 0 -4.526847 -4.109035 -0.662298 7 1 0 -3.835120 -4.938211 -0.716576 8 1 0 -5.302559 -4.310236 0.069104 9 1 0 -4.969794 -3.940197 -1.640763 10 6 0 -2.047348 -2.667917 -0.705145 11 1 0 -1.439134 -3.044539 0.110812 12 1 0 -1.943871 -3.307419 -1.575892 13 1 0 -1.741839 -1.662602 -0.961947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.787530 0.000000 3 H 2.321797 1.082794 0.000000 4 H 2.447091 1.088403 1.781323 0.000000 5 H 2.328763 1.083286 1.786714 1.776463 0.000000 6 C 1.796155 2.843163 3.763413 3.058245 3.012820 7 H 2.386144 3.738493 4.560000 3.896081 4.044211 8 H 2.292461 3.226574 4.138226 3.638227 3.042009 9 H 2.453804 2.876784 3.906642 2.718473 3.024568 10 C 1.804500 2.854997 3.019730 3.069608 3.779125 11 H 2.286317 3.655015 3.704661 4.055203 4.478650 12 H 2.459134 3.419161 3.781693 3.329514 4.320577 13 H 2.414399 2.835037 2.669892 2.957166 3.879595 6 7 8 9 10 6 C 0.000000 7 H 1.081187 0.000000 8 H 1.084970 1.779051 0.000000 9 H 1.087245 1.771338 1.780816 0.000000 10 C 2.868201 2.889723 3.727341 3.321863 0.000000 11 H 3.356311 3.164065 4.065683 4.041754 1.085152 12 H 2.854646 2.640971 3.872007 3.092058 1.085298 13 H 3.719017 3.895079 4.555409 4.008481 1.081637 11 12 13 11 H 0.000000 12 H 1.780122 0.000000 13 H 1.775441 1.767249 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): 6.0791470 5.9723262 3.6445444 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5040512197 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.15D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002701 0.009993 0.024458 Rot= 0.999998 -0.000058 -0.001638 -0.000688 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.675097251 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 16 0.005015492 0.000753446 0.002276587 2 6 -0.004145751 0.003195421 -0.006202349 3 1 -0.000804259 0.006983987 0.002877785 4 1 0.002532526 -0.003684798 -0.002560950 5 1 -0.005551521 0.004021378 0.003010045 6 6 -0.009984280 -0.002339704 0.000412553 7 1 0.005118742 -0.004996224 0.003115219 8 1 -0.005122203 -0.007068570 -0.000022415 9 1 0.001481844 0.005058343 -0.003269253 10 6 0.007613096 -0.005771847 0.003773606 11 1 0.009222232 -0.000845676 -0.001172694 12 1 -0.004944440 -0.002807720 -0.003458536 13 1 -0.000431478 0.007501964 0.001220404 ------------------------------------------------------------------- Cartesian Forces: Max 0.009984280 RMS 0.004565340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014418065 RMS 0.005376294 Search for a local minimum. Step number 13 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 12 13 DE= -4.69D-03 DEPred=-2.90D-03 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 2.0182D+00 7.0271D-01 Trust test= 1.62D+00 RLast= 2.34D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00635 0.00636 0.02319 0.06880 Eigenvalues --- 0.07101 0.07167 0.08079 0.08110 0.08606 Eigenvalues --- 0.10499 0.12709 0.14436 0.14708 0.15994 Eigenvalues --- 0.15999 0.16000 0.16004 0.16080 0.16266 Eigenvalues --- 0.17092 0.23614 0.27772 0.27876 0.33037 Eigenvalues --- 0.37222 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37345 0.37624 RFO step: Lambda=-3.92246489D-03 EMin= 5.39969706D-03 Quartic linear search produced a step of 1.89452. Iteration 1 RMS(Cart)= 0.12063849 RMS(Int)= 0.01032633 Iteration 2 RMS(Cart)= 0.01027511 RMS(Int)= 0.00152202 Iteration 3 RMS(Cart)= 0.00004789 RMS(Int)= 0.00152153 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00152153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37794 0.01319 0.02459 0.04005 0.06464 3.44258 R2 3.39424 0.01130 0.02408 0.02536 0.04944 3.44368 R3 3.41001 0.01030 0.03181 0.01648 0.04829 3.45830 R4 2.04618 0.00617 0.01454 -0.00044 0.01411 2.06029 R5 2.05678 0.00247 0.01098 -0.00536 0.00562 2.06241 R6 2.04711 0.00614 0.01560 -0.00165 0.01395 2.06107 R7 2.04315 0.00695 0.01382 0.00288 0.01670 2.05985 R8 2.05030 0.00496 0.01855 -0.00483 0.01372 2.06402 R9 2.05460 0.00312 0.01153 -0.00374 0.00779 2.06239 R10 2.05064 0.00458 0.01955 -0.00623 0.01332 2.06396 R11 2.05092 0.00396 0.01097 -0.00158 0.00939 2.06030 R12 2.04400 0.00656 0.01344 0.00216 0.01561 2.05960 A1 1.83262 -0.00135 -0.07812 0.05034 -0.03027 1.80235 A2 1.83739 -0.00014 -0.05740 0.04684 -0.01366 1.82373 A3 1.84322 -0.00042 -0.04674 0.04155 -0.00870 1.83452 A4 1.83825 0.00527 0.04206 0.00795 0.04917 1.88742 A5 1.99692 -0.00808 -0.11072 0.00889 -0.10100 1.89592 A6 1.84653 0.00508 0.04356 0.00313 0.04589 1.89242 A7 1.92433 0.00109 0.00750 0.00233 0.01066 1.93499 A8 1.93991 -0.00482 0.01137 -0.02846 -0.01971 1.92020 A9 1.91588 0.00143 0.01017 0.00472 0.01578 1.93166 A10 1.91170 -0.00318 0.00461 -0.02331 -0.02006 1.89164 A11 1.79119 0.01248 0.04600 0.04346 0.09035 1.88154 A12 1.99649 -0.00875 -0.06685 -0.02155 -0.08848 1.90801 A13 1.92735 -0.00379 0.00403 -0.01806 -0.01445 1.91290 A14 1.91194 0.00409 0.01919 0.00891 0.02578 1.93772 A15 1.92218 -0.00071 -0.00476 0.01110 0.00856 1.93074 A16 1.77482 0.01442 0.04213 0.06148 0.10501 1.87983 A17 1.99531 -0.00866 -0.04840 -0.03072 -0.07989 1.91542 A18 1.93848 -0.00540 -0.00928 -0.03755 -0.04831 1.89016 A19 1.92339 -0.00158 -0.00515 0.00894 0.00590 1.92929 A20 1.92068 -0.00306 -0.00247 -0.00572 -0.00742 1.91326 A21 1.90736 0.00460 0.02403 0.00688 0.02729 1.93465 D1 -3.08673 0.00011 0.07636 -0.07226 0.00476 -3.08197 D2 -0.97070 0.00033 0.04934 -0.05851 -0.00993 -0.98063 D3 1.14054 0.00081 0.02636 -0.04505 -0.02093 1.11961 D4 -1.14558 -0.00095 -0.03570 0.01222 -0.02125 -1.16684 D5 0.97045 -0.00073 -0.06272 0.02597 -0.03595 0.93450 D6 3.08169 -0.00025 -0.08571 0.03943 -0.04695 3.03474 D7 2.64323 -0.00084 0.00842 0.10407 0.11386 2.75710 D8 -1.59227 -0.00014 0.03808 0.09560 0.13538 -1.45690 D9 0.48932 0.00259 0.02872 0.12607 0.15351 0.64283 D10 0.70626 0.00003 0.12813 0.01545 0.14376 0.85002 D11 2.75394 0.00073 0.15779 0.00697 0.16527 2.91921 D12 -1.44765 0.00345 0.14843 0.03745 0.18340 -1.26425 D13 2.54417 0.00140 0.15344 0.01731 0.17099 2.71517 D14 -1.66697 0.00438 0.15102 0.05183 0.20020 -1.46678 D15 0.50121 -0.00051 0.13764 0.00694 0.14609 0.64729 D16 -1.80542 -0.00033 0.01946 0.10867 0.12898 -1.67643 D17 0.26662 0.00266 0.01704 0.14320 0.15819 0.42481 D18 2.43480 -0.00224 0.00367 0.09830 0.10408 2.53888 Item Value Threshold Converged? Maximum Force 0.014418 0.000015 NO RMS Force 0.005376 0.000010 NO Maximum Displacement 0.313621 0.000060 NO RMS Displacement 0.121568 0.000040 NO Predicted change in Energy=-5.968290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.673719 -2.675353 0.086052 2 6 0 -4.549090 -1.262909 -0.660571 3 1 0 -4.055004 -0.347017 -0.335476 4 1 0 -4.508352 -1.362135 -1.746666 5 1 0 -5.582279 -1.273964 -0.311345 6 6 0 -4.531853 -4.119716 -0.619827 7 1 0 -3.864662 -4.979546 -0.559005 8 1 0 -5.424214 -4.305068 -0.017908 9 1 0 -4.803833 -3.907662 -1.655273 10 6 0 -2.025260 -2.664469 -0.708660 11 1 0 -1.327873 -3.165697 -0.033884 12 1 0 -2.073904 -3.185924 -1.664900 13 1 0 -1.719095 -1.627698 -0.847373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821735 0.000000 3 H 2.396708 1.090260 0.000000 4 H 2.404165 1.091378 1.796510 0.000000 5 H 2.400920 1.090670 1.786724 1.794781 0.000000 6 C 1.822319 2.857149 3.813332 2.979021 3.049075 7 H 2.400388 3.780495 4.641823 3.861416 4.091806 8 H 2.393953 3.230106 4.200208 3.533873 3.049374 9 H 2.414116 2.837083 3.870504 2.564248 3.057529 10 C 1.830055 2.887282 3.103177 2.989862 3.839758 11 H 2.399545 3.793360 3.933594 4.037562 4.664291 12 H 2.426093 3.291384 3.708304 3.042931 4.218578 13 H 2.406121 2.859517 2.712684 2.942653 3.916203 6 7 8 9 10 6 C 0.000000 7 H 1.090023 0.000000 8 H 1.092232 1.783230 0.000000 9 H 1.091370 1.797993 1.795486 0.000000 10 C 2.899766 2.960638 3.836872 3.187800 0.000000 11 H 3.393961 3.162452 4.251874 3.906625 1.092201 12 H 2.829427 2.765302 3.897389 2.823740 1.090264 13 H 3.764776 3.990175 4.645883 3.920018 1.089895 11 12 13 11 H 0.000000 12 H 1.793651 0.000000 13 H 1.783328 1.795079 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): 5.9603891 5.7998453 3.5868391 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4020345999 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.46D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.012222 0.013630 -0.023166 Rot= 0.999991 0.002053 -0.003535 -0.000734 Ang= 0.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680471417 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 16 0.000583327 0.001678905 0.012807280 2 6 0.002015726 -0.002555943 -0.007507739 3 1 0.000593397 -0.000188912 0.001538005 4 1 -0.001247561 0.002275570 -0.000768153 5 1 0.000148380 -0.001173804 0.001710211 6 6 -0.001189330 0.001546098 -0.004258368 7 1 0.001137325 -0.000182952 0.001020385 8 1 0.000912823 0.001279981 0.000494675 9 1 0.000510561 -0.001848483 -0.000886416 10 6 -0.001544715 -0.003060939 -0.003495562 11 1 -0.002001959 -0.000186055 0.000433719 12 1 0.000549846 0.001282043 -0.001626789 13 1 -0.000467820 0.001134492 0.000538752 ------------------------------------------------------------------- Cartesian Forces: Max 0.012807280 RMS 0.002840324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005336708 RMS 0.001745504 Search for a local minimum. Step number 14 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 13 14 DE= -5.37D-03 DEPred=-5.97D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.0182D+00 1.7726D+00 Trust test= 9.00D-01 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 0 -1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00635 0.00636 0.02328 0.07526 Eigenvalues --- 0.07637 0.07666 0.07751 0.07795 0.08436 Eigenvalues --- 0.10369 0.13929 0.14397 0.15588 0.15996 Eigenvalues --- 0.15999 0.16000 0.16023 0.16079 0.16460 Eigenvalues --- 0.17421 0.24025 0.27772 0.27828 0.32984 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37380 0.37508 RFO step: Lambda=-2.86475198D-03 EMin= 4.63096475D-03 Quartic linear search produced a step of -0.01111. Iteration 1 RMS(Cart)= 0.08649813 RMS(Int)= 0.00456930 Iteration 2 RMS(Cart)= 0.00633524 RMS(Int)= 0.00129302 Iteration 3 RMS(Cart)= 0.00001659 RMS(Int)= 0.00129296 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44258 0.00006 -0.00072 0.01357 0.01285 3.45543 R2 3.44368 0.00012 -0.00055 0.01169 0.01114 3.45482 R3 3.45830 -0.00131 -0.00054 0.00858 0.00805 3.46635 R4 2.06029 0.00057 -0.00016 0.00470 0.00454 2.06484 R5 2.06241 0.00051 -0.00006 0.00456 0.00450 2.06690 R6 2.06107 0.00042 -0.00015 0.00440 0.00424 2.06531 R7 2.05985 0.00090 -0.00019 0.00549 0.00530 2.06515 R8 2.06402 -0.00069 -0.00015 0.00257 0.00242 2.06644 R9 2.06239 0.00035 -0.00009 0.00431 0.00423 2.06662 R10 2.06396 -0.00093 -0.00015 0.00200 0.00185 2.06581 R11 2.06030 0.00080 -0.00010 0.00510 0.00500 2.06530 R12 2.05960 0.00088 -0.00017 0.00538 0.00521 2.06481 A1 1.80235 0.00037 0.00034 -0.05347 -0.05822 1.74413 A2 1.82373 -0.00211 0.00015 -0.06549 -0.06984 1.75389 A3 1.83452 -0.00270 0.00010 -0.06697 -0.07130 1.76322 A4 1.88742 -0.00243 -0.00055 -0.00675 -0.00735 1.88007 A5 1.89592 0.00534 0.00112 0.01355 0.01468 1.91061 A6 1.89242 -0.00355 -0.00051 -0.01358 -0.01412 1.87829 A7 1.93499 -0.00030 -0.00012 0.00417 0.00404 1.93903 A8 1.92020 0.00085 0.00022 -0.00317 -0.00306 1.91714 A9 1.93166 0.00001 -0.00018 0.00529 0.00514 1.93680 A10 1.89164 -0.00209 0.00022 -0.01195 -0.01174 1.87990 A11 1.88154 -0.00237 -0.00100 -0.00510 -0.00615 1.87539 A12 1.90801 0.00324 0.00098 0.00582 0.00681 1.91482 A13 1.91290 0.00097 0.00016 -0.00020 -0.00011 1.91278 A14 1.93772 -0.00042 -0.00029 0.00359 0.00334 1.94106 A15 1.93074 0.00056 -0.00010 0.00720 0.00708 1.93782 A16 1.87983 -0.00262 -0.00117 -0.00553 -0.00674 1.87309 A17 1.91542 0.00230 0.00089 0.00380 0.00470 1.92012 A18 1.89016 -0.00161 0.00054 -0.01403 -0.01352 1.87664 A19 1.92929 0.00094 -0.00007 0.00839 0.00831 1.93759 A20 1.91326 0.00131 0.00008 0.00342 0.00341 1.91667 A21 1.93465 -0.00042 -0.00030 0.00325 0.00299 1.93763 D1 -3.08197 0.00045 -0.00005 0.03383 0.03288 -3.04909 D2 -0.98063 0.00176 0.00011 0.04273 0.04192 -0.93871 D3 1.11961 0.00281 0.00023 0.04907 0.04829 1.16791 D4 -1.16684 -0.00307 0.00024 -0.08074 -0.07951 -1.24635 D5 0.93450 -0.00176 0.00040 -0.07183 -0.07047 0.86403 D6 3.03474 -0.00072 0.00052 -0.06550 -0.06410 2.97065 D7 2.75710 -0.00043 -0.00126 0.04439 0.04404 2.80114 D8 -1.45690 -0.00173 -0.00150 0.03480 0.03428 -1.42261 D9 0.64283 -0.00059 -0.00170 0.04381 0.04309 0.68592 D10 0.85002 0.00266 -0.00160 0.15862 0.15602 1.00603 D11 2.91921 0.00136 -0.00184 0.14903 0.14626 3.06547 D12 -1.26425 0.00250 -0.00204 0.15805 0.15507 -1.10918 D13 2.71517 0.00089 -0.00190 0.16221 0.15914 2.87431 D14 -1.46678 0.00179 -0.00222 0.17124 0.16784 -1.29893 D15 0.64729 0.00166 -0.00162 0.16881 0.16594 0.81323 D16 -1.67643 -0.00046 -0.00143 0.05502 0.05482 -1.62162 D17 0.42481 0.00044 -0.00176 0.06405 0.06351 0.48832 D18 2.53888 0.00031 -0.00116 0.06163 0.06161 2.60049 Item Value Threshold Converged? Maximum Force 0.005337 0.000015 NO RMS Force 0.001746 0.000010 NO Maximum Displacement 0.259269 0.000060 NO RMS Displacement 0.088783 0.000040 NO Predicted change in Energy=-1.750761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.666982 -2.667460 0.180009 2 6 0 -4.532345 -1.295003 -0.663227 3 1 0 -4.056816 -0.361454 -0.352948 4 1 0 -4.463163 -1.431100 -1.746276 5 1 0 -5.574121 -1.308305 -0.333089 6 6 0 -4.502128 -4.093970 -0.600996 7 1 0 -3.863901 -4.970036 -0.461531 8 1 0 -5.451005 -4.244652 -0.078795 9 1 0 -4.666634 -3.889162 -1.662583 10 6 0 -2.069656 -2.659315 -0.721760 11 1 0 -1.361239 -3.249254 -0.134255 12 1 0 -2.201329 -3.084977 -1.719720 13 1 0 -1.729820 -1.622469 -0.779664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.828535 0.000000 3 H 2.398683 1.092664 0.000000 4 H 2.423441 1.093757 1.802949 0.000000 5 H 2.397447 1.092916 1.788613 1.801778 0.000000 6 C 1.828214 2.799821 3.767161 2.898975 2.996810 7 H 2.398376 3.740771 4.613896 3.812316 4.043467 8 H 2.395257 3.144189 4.134991 3.416489 2.949908 9 H 2.426315 2.783236 3.812052 2.467888 3.041695 10 C 1.834313 2.815956 3.060227 2.878719 3.775919 11 H 2.398687 3.762289 3.956432 3.940334 4.642757 12 H 2.435453 3.123111 3.567699 2.802126 4.056481 13 H 2.401161 2.823993 2.680887 2.905534 3.882882 6 7 8 9 10 6 C 0.000000 7 H 1.092830 0.000000 8 H 1.093511 1.786497 0.000000 9 H 1.093606 1.804216 1.802774 0.000000 10 C 2.826613 2.937085 3.789489 3.023568 0.000000 11 H 3.285815 3.054753 4.209523 3.697418 1.093182 12 H 2.750143 2.810807 3.820717 2.593782 1.092909 13 H 3.718323 3.982677 4.605896 3.813439 1.092653 11 12 13 11 H 0.000000 12 H 1.801788 0.000000 13 H 1.788528 1.801376 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): 5.9407906 5.8455399 3.7492244 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0119257037 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.00D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002248 0.021648 0.016415 Rot= 0.999996 0.001959 -0.001887 -0.000985 Ang= 0.33 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.681367056 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 16 -0.000063084 0.001093271 -0.009606076 2 6 -0.000768915 0.001204382 0.001131053 3 1 -0.000788930 -0.000727492 0.000110979 4 1 -0.000194896 0.000671158 0.001633951 5 1 0.000982835 0.000338466 -0.000077357 6 6 -0.001369083 -0.002374538 0.002986822 7 1 -0.000866686 0.000564341 0.000195472 8 1 0.001092083 0.000036332 -0.000939498 9 1 0.000877452 -0.000757921 0.001576179 10 6 0.001694610 -0.000837769 0.002771261 11 1 -0.000712780 0.000457132 -0.001338436 12 1 -0.000233192 0.001480160 0.000926568 13 1 0.000350585 -0.001147521 0.000629081 ------------------------------------------------------------------- Cartesian Forces: Max 0.009606076 RMS 0.001923897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003354963 RMS 0.001372239 Search for a local minimum. Step number 15 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 14 15 DE= -8.96D-04 DEPred=-1.75D-03 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 2.9811D+00 1.3490D+00 Trust test= 5.12D-01 RLast= 4.50D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 -1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00636 0.00636 0.05643 0.07524 Eigenvalues --- 0.07577 0.07687 0.07844 0.07885 0.08226 Eigenvalues --- 0.10422 0.12788 0.12958 0.15364 0.15992 Eigenvalues --- 0.15997 0.16000 0.16030 0.16083 0.16469 Eigenvalues --- 0.16612 0.24160 0.27751 0.27793 0.33279 Eigenvalues --- 0.37223 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37303 0.37491 RFO step: Lambda=-1.33781855D-03 EMin= 4.07390134D-03 Quartic linear search produced a step of -0.28070. Iteration 1 RMS(Cart)= 0.06477884 RMS(Int)= 0.00247988 Iteration 2 RMS(Cart)= 0.00275851 RMS(Int)= 0.00015518 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00015516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45543 0.00019 -0.00361 0.00161 -0.00200 3.45343 R2 3.45482 0.00048 -0.00313 0.00254 -0.00059 3.45424 R3 3.46635 -0.00053 -0.00226 -0.00229 -0.00455 3.46180 R4 2.06484 -0.00093 -0.00128 0.00046 -0.00081 2.06403 R5 2.06690 -0.00171 -0.00126 -0.00154 -0.00281 2.06410 R6 2.06531 -0.00097 -0.00119 0.00031 -0.00088 2.06443 R7 2.06515 -0.00094 -0.00149 0.00058 -0.00091 2.06424 R8 2.06644 -0.00140 -0.00068 -0.00183 -0.00251 2.06393 R9 2.06662 -0.00180 -0.00119 -0.00195 -0.00314 2.06348 R10 2.06581 -0.00142 -0.00052 -0.00219 -0.00271 2.06311 R11 2.06530 -0.00140 -0.00140 -0.00062 -0.00203 2.06327 R12 2.06481 -0.00101 -0.00146 0.00038 -0.00109 2.06373 A1 1.74413 0.00335 0.01634 0.02150 0.03863 1.78276 A2 1.75389 0.00180 0.01960 0.00537 0.02539 1.77927 A3 1.76322 0.00164 0.02001 0.00269 0.02304 1.78626 A4 1.88007 -0.00014 0.00206 -0.00728 -0.00523 1.87484 A5 1.91061 0.00080 -0.00412 0.02011 0.01597 1.92658 A6 1.87829 0.00001 0.00396 -0.00855 -0.00460 1.87369 A7 1.93903 -0.00012 -0.00113 0.00145 0.00031 1.93934 A8 1.91714 -0.00045 0.00086 -0.00830 -0.00746 1.90968 A9 1.93680 -0.00009 -0.00144 0.00215 0.00068 1.93749 A10 1.87990 0.00005 0.00330 -0.00728 -0.00398 1.87592 A11 1.87539 0.00049 0.00173 0.00088 0.00260 1.87799 A12 1.91482 0.00013 -0.00191 0.00954 0.00761 1.92243 A13 1.91278 -0.00035 0.00003 -0.00392 -0.00386 1.90892 A14 1.94106 -0.00027 -0.00094 -0.00248 -0.00341 1.93765 A15 1.93782 -0.00002 -0.00199 0.00309 0.00107 1.93889 A16 1.87309 0.00078 0.00189 0.00264 0.00453 1.87762 A17 1.92012 -0.00044 -0.00132 0.00347 0.00215 1.92226 A18 1.87664 0.00033 0.00379 -0.00448 -0.00067 1.87597 A19 1.93759 0.00003 -0.00233 0.00314 0.00079 1.93839 A20 1.91667 -0.00049 -0.00096 -0.00260 -0.00354 1.91313 A21 1.93763 -0.00016 -0.00084 -0.00223 -0.00307 1.93456 D1 -3.04909 -0.00184 -0.00923 -0.03018 -0.03938 -3.08847 D2 -0.93871 -0.00160 -0.01177 -0.02107 -0.03281 -0.97152 D3 1.16791 -0.00124 -0.01356 -0.01194 -0.02546 1.14244 D4 -1.24635 0.00106 0.02232 -0.02120 0.00109 -1.24526 D5 0.86403 0.00129 0.01978 -0.01208 0.00766 0.87169 D6 2.97065 0.00165 0.01799 -0.00296 0.01501 2.98565 D7 2.80114 0.00193 -0.01236 0.10138 0.08897 2.89010 D8 -1.42261 0.00181 -0.00962 0.09342 0.08371 -1.33890 D9 0.68592 0.00215 -0.01210 0.10322 0.09108 0.77700 D10 1.00603 -0.00112 -0.04379 0.09002 0.04629 1.05233 D11 3.06547 -0.00124 -0.04106 0.08206 0.04104 3.10651 D12 -1.10918 -0.00090 -0.04353 0.09186 0.04840 -1.06078 D13 2.87431 -0.00146 -0.04467 0.11755 0.07308 2.94740 D14 -1.29893 -0.00121 -0.04711 0.12498 0.07810 -1.22084 D15 0.81323 -0.00146 -0.04658 0.12155 0.07521 0.88844 D16 -1.62162 0.00286 -0.01539 0.14193 0.12631 -1.49531 D17 0.48832 0.00311 -0.01783 0.14937 0.13132 0.61964 D18 2.60049 0.00286 -0.01729 0.14594 0.12843 2.72892 Item Value Threshold Converged? Maximum Force 0.003355 0.000015 NO RMS Force 0.001372 0.000010 NO Maximum Displacement 0.184021 0.000060 NO RMS Displacement 0.064641 0.000040 NO Predicted change in Energy=-8.760462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.669217 -2.660315 0.137149 2 6 0 -4.545054 -1.276439 -0.673691 3 1 0 -4.073306 -0.349943 -0.338969 4 1 0 -4.490173 -1.375803 -1.760049 5 1 0 -5.581749 -1.300875 -0.330020 6 6 0 -4.500540 -4.118424 -0.586764 7 1 0 -3.882917 -4.991805 -0.365462 8 1 0 -5.469071 -4.225192 -0.093396 9 1 0 -4.620747 -3.986541 -1.664030 10 6 0 -2.058986 -2.653708 -0.736346 11 1 0 -1.384990 -3.316750 -0.190434 12 1 0 -2.189219 -2.988842 -1.767283 13 1 0 -1.673167 -1.632518 -0.705540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.827476 0.000000 3 H 2.393281 1.092235 0.000000 4 H 2.433783 1.092273 1.801564 0.000000 5 H 2.392510 1.092448 1.783186 1.800593 0.000000 6 C 1.827903 2.843663 3.800708 2.983065 3.028780 7 H 2.394605 3.786473 4.645840 3.922895 4.063281 8 H 2.396135 3.144153 4.126260 3.443108 2.936037 9 H 2.430746 2.886374 3.909005 2.615764 3.148953 10 C 1.831907 2.842768 3.085891 2.931156 3.795407 11 H 2.399148 3.792415 4.006375 3.984109 4.657898 12 H 2.434170 3.110985 3.543113 2.810041 4.052680 13 H 2.398063 2.894053 2.745913 3.018843 3.940560 6 7 8 9 10 6 C 0.000000 7 H 1.092350 0.000000 8 H 1.092183 1.782583 0.000000 9 H 1.091945 1.800341 1.800972 0.000000 10 C 2.851132 2.988475 3.809413 3.033094 0.000000 11 H 3.241359 3.012654 4.185021 3.618041 1.091749 12 H 2.830510 2.974152 3.884313 2.630283 1.091836 13 H 3.766680 4.035277 4.637410 3.892088 1.092077 11 12 13 11 H 0.000000 12 H 1.800211 0.000000 13 H 1.784661 1.798116 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): 5.8942560 5.8605504 3.6706814 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.5969123509 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.24D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.009923 0.021211 -0.067521 Rot= 0.999997 0.002113 -0.001110 -0.000977 Ang= 0.30 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682509028 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 16 0.000623976 0.000683089 -0.003385178 2 6 -0.000631775 -0.000282787 0.000437415 3 1 -0.000001091 -0.000649432 0.000044170 4 1 0.000029331 -0.000091219 0.000624967 5 1 0.000530841 -0.000070929 -0.000111802 6 6 0.000192092 -0.000354635 0.000845014 7 1 -0.000132015 0.000548089 0.000219697 8 1 0.000450636 0.000617730 -0.000138872 9 1 0.000364085 -0.000180750 0.000349288 10 6 -0.000530248 -0.000400132 0.000426577 11 1 -0.000700239 -0.000175502 -0.000224521 12 1 -0.000131656 0.000811693 0.000192777 13 1 -0.000063937 -0.000455215 0.000720467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385178 RMS 0.000695795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786757 RMS 0.000562576 Search for a local minimum. Step number 16 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 15 16 DE= -1.14D-03 DEPred=-8.76D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.9811D+00 9.6274D-01 Trust test= 1.30D+00 RLast= 3.21D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00634 0.00637 0.05408 0.07468 Eigenvalues --- 0.07481 0.07667 0.07847 0.07894 0.08236 Eigenvalues --- 0.10396 0.13285 0.13524 0.15376 0.15995 Eigenvalues --- 0.15999 0.16002 0.16074 0.16108 0.16507 Eigenvalues --- 0.16634 0.25965 0.27744 0.27874 0.32844 Eigenvalues --- 0.37226 0.37228 0.37230 0.37230 0.37231 Eigenvalues --- 0.37240 0.37306 0.37526 RFO step: Lambda=-9.24459424D-04 EMin= 2.46845603D-03 Quartic linear search produced a step of 0.80775. Iteration 1 RMS(Cart)= 0.10892054 RMS(Int)= 0.01640183 Iteration 2 RMS(Cart)= 0.02198683 RMS(Int)= 0.00043632 Iteration 3 RMS(Cart)= 0.00040265 RMS(Int)= 0.00023209 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00023209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45343 -0.00123 -0.00162 -0.00421 -0.00583 3.44760 R2 3.45424 -0.00141 -0.00048 -0.00610 -0.00657 3.44766 R3 3.46180 -0.00179 -0.00367 -0.00821 -0.01189 3.44991 R4 2.06403 -0.00054 -0.00065 0.00023 -0.00043 2.06360 R5 2.06410 -0.00061 -0.00227 -0.00019 -0.00246 2.06164 R6 2.06443 -0.00054 -0.00071 0.00021 -0.00050 2.06393 R7 2.06424 -0.00047 -0.00073 0.00057 -0.00016 2.06408 R8 2.06393 -0.00052 -0.00203 0.00033 -0.00170 2.06223 R9 2.06348 -0.00041 -0.00253 0.00076 -0.00177 2.06170 R10 2.06311 -0.00044 -0.00219 0.00063 -0.00155 2.06155 R11 2.06327 -0.00042 -0.00164 0.00069 -0.00095 2.06232 R12 2.06373 -0.00043 -0.00088 0.00074 -0.00014 2.06359 A1 1.78276 0.00043 0.03120 -0.01189 0.01867 1.80143 A2 1.77927 0.00059 0.02051 -0.00821 0.01142 1.79070 A3 1.78626 0.00016 0.01861 -0.01332 0.00429 1.79055 A4 1.87484 -0.00051 -0.00422 -0.00288 -0.00714 1.86770 A5 1.92658 -0.00012 0.01290 -0.00497 0.00792 1.93450 A6 1.87369 -0.00004 -0.00372 0.00230 -0.00146 1.87223 A7 1.93934 0.00028 0.00025 0.00245 0.00270 1.94205 A8 1.90968 0.00022 -0.00602 0.00078 -0.00531 1.90437 A9 1.93749 0.00014 0.00055 0.00216 0.00269 1.94018 A10 1.87592 -0.00043 -0.00321 -0.00637 -0.00959 1.86633 A11 1.87799 -0.00070 0.00210 -0.00183 0.00024 1.87824 A12 1.92243 0.00019 0.00615 -0.00114 0.00499 1.92742 A13 1.90892 0.00043 -0.00312 0.00220 -0.00094 1.90798 A14 1.93765 0.00015 -0.00276 0.00372 0.00097 1.93862 A15 1.93889 0.00032 0.00086 0.00297 0.00379 1.94268 A16 1.87762 -0.00054 0.00366 0.00054 0.00419 1.88181 A17 1.92226 0.00012 0.00173 -0.00081 0.00091 1.92317 A18 1.87597 -0.00038 -0.00054 -0.00799 -0.00853 1.86744 A19 1.93839 0.00034 0.00064 0.00359 0.00421 1.94259 A20 1.91313 0.00024 -0.00286 -0.00016 -0.00302 1.91012 A21 1.93456 0.00018 -0.00248 0.00433 0.00184 1.93640 D1 -3.08847 -0.00021 -0.03181 0.01199 -0.02002 -3.10849 D2 -0.97152 -0.00026 -0.02650 0.01024 -0.01651 -0.98804 D3 1.14244 -0.00019 -0.02057 0.01138 -0.00944 1.13300 D4 -1.24526 0.00024 0.00088 -0.00778 -0.00663 -1.25189 D5 0.87169 0.00019 0.00619 -0.00954 -0.00313 0.86856 D6 2.98565 0.00026 0.01212 -0.00840 0.00394 2.98960 D7 2.89010 0.00069 0.07186 0.06974 0.14177 3.03187 D8 -1.33890 0.00061 0.06762 0.06803 0.13582 -1.20308 D9 0.77700 0.00066 0.07357 0.06983 0.14360 0.92060 D10 1.05233 -0.00009 0.03739 0.08563 0.12283 1.17516 D11 3.10651 -0.00018 0.03315 0.08392 0.11688 -3.05979 D12 -1.06078 -0.00012 0.03910 0.08572 0.12466 -0.93612 D13 2.94740 0.00017 0.05903 0.16151 0.22045 -3.11534 D14 -1.22084 0.00031 0.06308 0.16574 0.22875 -0.99209 D15 0.88844 0.00037 0.06075 0.16561 0.22628 1.11472 D16 -1.49531 0.00083 0.10203 0.14282 0.24492 -1.25039 D17 0.61964 0.00098 0.10607 0.14705 0.25322 0.87286 D18 2.72892 0.00103 0.10374 0.14692 0.25075 2.97967 Item Value Threshold Converged? Maximum Force 0.001787 0.000015 NO RMS Force 0.000563 0.000010 NO Maximum Displacement 0.436271 0.000060 NO RMS Displacement 0.124377 0.000040 NO Predicted change in Energy=-5.947735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.664383 -2.643841 0.115337 2 6 0 -4.561659 -1.275826 -0.692028 3 1 0 -4.095794 -0.346638 -0.357271 4 1 0 -4.518941 -1.371144 -1.777987 5 1 0 -5.592846 -1.308220 -0.333607 6 6 0 -4.481047 -4.131234 -0.554919 7 1 0 -3.914788 -4.993804 -0.196637 8 1 0 -5.491419 -4.166694 -0.144071 9 1 0 -4.497399 -4.098094 -1.645299 10 6 0 -2.062357 -2.640814 -0.760093 11 1 0 -1.459835 -3.455804 -0.356509 12 1 0 -2.219580 -2.757977 -1.833667 13 1 0 -1.579089 -1.687065 -0.538087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.824392 0.000000 3 H 2.384662 1.092009 0.000000 4 H 2.436125 1.090971 1.801972 0.000000 5 H 2.388390 1.092182 1.779428 1.800963 0.000000 6 C 1.824424 2.859833 3.809284 3.019176 3.042118 7 H 2.383770 3.806207 4.653463 3.998667 4.051935 8 H 2.392580 3.085746 4.072598 3.380902 2.866547 9 H 2.430764 2.979606 3.986694 2.730261 3.271688 10 C 1.825616 2.848567 3.091986 2.946689 3.797638 11 H 2.396238 3.806072 4.076174 3.965418 4.657728 12 H 2.428806 2.997573 3.393299 2.685790 3.966220 13 H 2.385547 3.014720 2.857139 3.206227 4.036779 6 7 8 9 10 6 C 0.000000 7 H 1.092265 0.000000 8 H 1.091285 1.781190 0.000000 9 H 1.091006 1.800099 1.801795 0.000000 10 C 2.848422 3.047219 3.803453 2.972656 0.000000 11 H 3.102144 2.901344 4.099288 3.361594 1.090927 12 H 2.938582 3.248465 3.942607 2.649502 1.091332 13 H 3.794154 4.062832 4.648670 3.944049 1.092004 11 12 13 11 H 0.000000 12 H 1.801713 0.000000 13 H 1.782030 1.798780 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): 5.9187136 5.8700168 3.6556808 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7560313435 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.34D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.018000 0.051427 -0.099230 Rot= 0.999983 0.004511 -0.002643 -0.002444 Ang= 0.66 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683196383 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 16 0.000312089 -0.000450163 -0.000098762 2 6 -0.000298067 -0.000032755 0.001040102 3 1 0.000219493 -0.000223645 -0.000504873 4 1 -0.000009346 -0.000229642 -0.000205450 5 1 0.000263194 -0.000292620 -0.000207674 6 6 0.001007106 0.000054714 0.000297734 7 1 -0.000189976 0.000220992 -0.000281241 8 1 -0.000110210 0.000474113 0.000030294 9 1 -0.000252955 -0.000140326 -0.000219114 10 6 -0.000864916 0.001541329 -0.000155172 11 1 -0.000464872 -0.000529843 0.000303539 12 1 0.000264290 -0.000085483 -0.000021798 13 1 0.000124170 -0.000306669 0.000022414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541329 RMS 0.000444094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235203 RMS 0.000378479 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -6.87D-04 DEPred=-5.95D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 2.9811D+00 2.0002D+00 Trust test= 1.16D+00 RLast= 6.67D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00211 0.00629 0.00642 0.05382 0.07422 Eigenvalues --- 0.07464 0.07680 0.07886 0.07928 0.08313 Eigenvalues --- 0.10381 0.13555 0.13747 0.15485 0.15993 Eigenvalues --- 0.15999 0.16002 0.16070 0.16103 0.16577 Eigenvalues --- 0.16751 0.25551 0.27742 0.27857 0.32822 Eigenvalues --- 0.37226 0.37229 0.37230 0.37231 0.37233 Eigenvalues --- 0.37239 0.37321 0.37515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.94221494D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13022 -0.13022 Iteration 1 RMS(Cart)= 0.02583420 RMS(Int)= 0.00049902 Iteration 2 RMS(Cart)= 0.00051236 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44760 -0.00072 -0.00076 -0.00244 -0.00320 3.44440 R2 3.44766 -0.00064 -0.00086 -0.00175 -0.00261 3.44505 R3 3.44991 -0.00090 -0.00155 -0.00299 -0.00454 3.44537 R4 2.06360 -0.00025 -0.00006 -0.00050 -0.00055 2.06305 R5 2.06164 0.00022 -0.00032 0.00066 0.00034 2.06198 R6 2.06393 -0.00031 -0.00007 -0.00071 -0.00078 2.06315 R7 2.06408 -0.00037 -0.00002 -0.00090 -0.00092 2.06316 R8 2.06223 0.00010 -0.00022 0.00039 0.00017 2.06240 R9 2.06170 0.00022 -0.00023 0.00056 0.00033 2.06203 R10 2.06155 0.00026 -0.00020 0.00081 0.00060 2.06216 R11 2.06232 -0.00001 -0.00012 -0.00002 -0.00014 2.06218 R12 2.06359 -0.00021 -0.00002 -0.00046 -0.00048 2.06311 A1 1.80143 -0.00061 0.00243 -0.00448 -0.00207 1.79936 A2 1.79070 0.00002 0.00149 -0.00002 0.00146 1.79216 A3 1.79055 0.00024 0.00056 0.00187 0.00241 1.79296 A4 1.86770 0.00017 -0.00093 0.00243 0.00150 1.86921 A5 1.93450 -0.00036 0.00103 -0.00243 -0.00140 1.93310 A6 1.87223 -0.00016 -0.00019 -0.00027 -0.00046 1.87176 A7 1.94205 -0.00006 0.00035 -0.00171 -0.00135 1.94069 A8 1.90437 0.00039 -0.00069 0.00361 0.00291 1.90728 A9 1.94018 0.00004 0.00035 -0.00137 -0.00102 1.93916 A10 1.86633 0.00030 -0.00125 0.00309 0.00184 1.86818 A11 1.87824 -0.00075 0.00003 -0.00363 -0.00359 1.87464 A12 1.92742 0.00040 0.00065 0.00254 0.00319 1.93061 A13 1.90798 0.00026 -0.00012 0.00110 0.00098 1.90896 A14 1.93862 -0.00015 0.00013 -0.00056 -0.00044 1.93818 A15 1.94268 -0.00007 0.00049 -0.00243 -0.00194 1.94075 A16 1.88181 -0.00124 0.00055 -0.00735 -0.00681 1.87500 A17 1.92317 0.00054 0.00012 0.00341 0.00352 1.92669 A18 1.86744 0.00043 -0.00111 0.00446 0.00334 1.87078 A19 1.94259 0.00007 0.00055 -0.00200 -0.00146 1.94114 A20 1.91012 0.00025 -0.00039 0.00039 0.00000 1.91011 A21 1.93640 -0.00007 0.00024 0.00111 0.00134 1.93774 D1 -3.10849 0.00031 -0.00261 0.02395 0.02134 -3.08715 D2 -0.98804 0.00012 -0.00215 0.02196 0.01980 -0.96823 D3 1.13300 -0.00015 -0.00123 0.01866 0.01743 1.15042 D4 -1.25189 0.00038 -0.00086 0.02459 0.02374 -1.22815 D5 0.86856 0.00020 -0.00041 0.02261 0.02221 0.89077 D6 2.98960 -0.00007 0.00051 0.01931 0.01983 3.00942 D7 3.03187 0.00001 0.01846 -0.00046 0.01800 3.04987 D8 -1.20308 0.00009 0.01769 0.00058 0.01826 -1.18481 D9 0.92060 -0.00023 0.01870 -0.00316 0.01553 0.93613 D10 1.17516 0.00010 0.01599 0.00032 0.01632 1.19148 D11 -3.05979 0.00017 0.01522 0.00136 0.01658 -3.04321 D12 -0.93612 -0.00014 0.01623 -0.00238 0.01385 -0.92226 D13 -3.11534 0.00050 0.02871 0.02133 0.05003 -3.06531 D14 -0.99209 0.00013 0.02979 0.01630 0.04608 -0.94601 D15 1.11472 0.00062 0.02947 0.02232 0.05179 1.16651 D16 -1.25039 -0.00007 0.03189 0.01710 0.04899 -1.20140 D17 0.87286 -0.00044 0.03297 0.01207 0.04504 0.91790 D18 2.97967 0.00005 0.03265 0.01809 0.05075 3.03042 Item Value Threshold Converged? Maximum Force 0.001235 0.000015 NO RMS Force 0.000378 0.000010 NO Maximum Displacement 0.095691 0.000060 NO RMS Displacement 0.025831 0.000040 NO Predicted change in Energy=-4.549108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.662391 -2.641251 0.113473 2 6 0 -4.565959 -1.280510 -0.695341 3 1 0 -4.090210 -0.348923 -0.382843 4 1 0 -4.541451 -1.391264 -1.780580 5 1 0 -5.591149 -1.305061 -0.320710 6 6 0 -4.476461 -4.130582 -0.551864 7 1 0 -3.919948 -4.992812 -0.179269 8 1 0 -5.491502 -4.154281 -0.151572 9 1 0 -4.482966 -4.109950 -1.642830 10 6 0 -2.062077 -2.634016 -0.760053 11 1 0 -1.481685 -3.479028 -0.385996 12 1 0 -2.216843 -2.707339 -1.837787 13 1 0 -1.556494 -1.702139 -0.499464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822699 0.000000 3 H 2.384140 1.091717 0.000000 4 H 2.433650 1.091152 1.801045 0.000000 5 H 2.386216 1.091772 1.780697 1.800144 0.000000 6 C 1.823044 2.855084 3.805089 3.002969 3.046231 7 H 2.383668 3.803268 4.651466 3.990189 4.051225 8 H 2.388547 3.067715 4.061755 3.345224 2.855974 9 H 2.432082 2.985022 3.985869 2.722802 3.292943 10 C 1.823212 2.847032 3.078516 2.955199 3.796511 11 H 2.388895 3.800253 4.074552 3.958004 4.649526 12 H 2.429278 2.976470 3.344920 2.671915 3.956494 13 H 2.385880 3.045163 2.874806 3.263107 4.058086 6 7 8 9 10 6 C 0.000000 7 H 1.091776 0.000000 8 H 1.091377 1.781484 0.000000 9 H 1.091181 1.799568 1.800822 0.000000 10 C 2.848210 3.058253 3.800317 2.969576 0.000000 11 H 3.069319 2.877395 4.073027 3.314420 1.091247 12 H 2.963965 3.297671 3.957316 2.672197 1.091256 13 H 3.798195 4.064108 4.649550 3.958419 1.091749 11 12 13 11 H 0.000000 12 H 1.801016 0.000000 13 H 1.782080 1.799332 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): 5.9201804 5.8880564 3.6607869 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8886603744 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.32D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.006254 0.014039 -0.008663 Rot= 1.000000 0.000567 -0.000119 -0.000779 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683257611 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 16 0.000094939 -0.000162162 0.000271852 2 6 -0.000277383 0.000044986 0.000422822 3 1 0.000113602 -0.000046163 -0.000286242 4 1 0.000003307 -0.000157304 -0.000143739 5 1 0.000044358 -0.000062156 -0.000054036 6 6 0.000493650 -0.000002822 -0.000003447 7 1 -0.000058458 0.000006403 -0.000103567 8 1 -0.000091352 0.000197247 0.000042400 9 1 -0.000121835 0.000049556 -0.000142040 10 6 -0.000234609 0.000577932 -0.000040135 11 1 -0.000065226 -0.000221205 0.000053521 12 1 0.000093044 -0.000113288 -0.000056851 13 1 0.000005963 -0.000111025 0.000039461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577932 RMS 0.000185905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423048 RMS 0.000157394 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -6.12D-05 DEPred=-4.55D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.3639D+00 4.1045D-01 Trust test= 1.35D+00 RLast= 1.37D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00204 0.00503 0.00638 0.05445 0.07423 Eigenvalues --- 0.07473 0.07588 0.07737 0.07897 0.07935 Eigenvalues --- 0.10407 0.12888 0.13798 0.15431 0.15961 Eigenvalues --- 0.15999 0.16022 0.16062 0.16132 0.16454 Eigenvalues --- 0.16603 0.25107 0.27742 0.27842 0.32892 Eigenvalues --- 0.37127 0.37227 0.37230 0.37231 0.37237 Eigenvalues --- 0.37242 0.37244 0.37435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-4.92726496D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76554 -0.86995 0.10441 Iteration 1 RMS(Cart)= 0.01669427 RMS(Int)= 0.00019794 Iteration 2 RMS(Cart)= 0.00020343 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44440 -0.00008 -0.00184 0.00147 -0.00037 3.44403 R2 3.44505 -0.00023 -0.00131 0.00015 -0.00116 3.44389 R3 3.44537 -0.00018 -0.00224 0.00097 -0.00127 3.44410 R4 2.06305 -0.00007 -0.00038 -0.00003 -0.00041 2.06264 R5 2.06198 0.00016 0.00052 0.00003 0.00055 2.06253 R6 2.06315 -0.00006 -0.00054 0.00011 -0.00043 2.06272 R7 2.06316 -0.00008 -0.00069 0.00022 -0.00047 2.06269 R8 2.06240 0.00010 0.00031 0.00004 0.00035 2.06275 R9 2.06203 0.00015 0.00044 0.00003 0.00047 2.06250 R10 2.06216 0.00016 0.00062 0.00003 0.00066 2.06282 R11 2.06218 0.00005 -0.00001 0.00006 0.00005 2.06222 R12 2.06311 -0.00009 -0.00036 -0.00015 -0.00050 2.06260 A1 1.79936 -0.00042 -0.00353 -0.00217 -0.00569 1.79367 A2 1.79216 0.00011 -0.00008 0.00104 0.00098 1.79314 A3 1.79296 0.00001 0.00139 -0.00160 -0.00018 1.79277 A4 1.86921 0.00015 0.00190 0.00064 0.00253 1.87174 A5 1.93310 -0.00026 -0.00190 -0.00186 -0.00376 1.92934 A6 1.87176 0.00002 -0.00020 0.00117 0.00096 1.87272 A7 1.94069 -0.00005 -0.00132 -0.00036 -0.00168 1.93901 A8 1.90728 0.00013 0.00278 0.00011 0.00288 1.91017 A9 1.93916 0.00002 -0.00106 0.00039 -0.00067 1.93849 A10 1.86818 0.00022 0.00241 0.00094 0.00335 1.87153 A11 1.87464 -0.00032 -0.00278 -0.00048 -0.00325 1.87139 A12 1.93061 0.00002 0.00192 -0.00201 -0.00010 1.93052 A13 1.90896 0.00010 0.00085 0.00028 0.00113 1.91010 A14 1.93818 -0.00001 -0.00044 0.00114 0.00069 1.93888 A15 1.94075 0.00000 -0.00188 0.00011 -0.00177 1.93898 A16 1.87500 -0.00029 -0.00565 0.00246 -0.00319 1.87181 A17 1.92669 0.00019 0.00260 -0.00078 0.00181 1.92850 A18 1.87078 0.00007 0.00345 -0.00175 0.00169 1.87247 A19 1.94114 -0.00006 -0.00156 -0.00045 -0.00201 1.93913 A20 1.91011 0.00006 0.00031 -0.00026 0.00005 1.91017 A21 1.93774 0.00003 0.00083 0.00080 0.00161 1.93935 D1 -3.08715 0.00026 0.01842 0.01386 0.03229 -3.05486 D2 -0.96823 0.00014 0.01688 0.01272 0.02961 -0.93862 D3 1.15042 0.00003 0.01433 0.01283 0.02716 1.17758 D4 -1.22815 0.00018 0.01886 0.01181 0.03067 -1.19748 D5 0.89077 0.00005 0.01733 0.01067 0.02799 0.91875 D6 3.00942 -0.00006 0.01477 0.01078 0.02554 3.03496 D7 3.04987 0.00000 -0.00102 -0.00006 -0.00108 3.04879 D8 -1.18481 0.00006 -0.00020 0.00051 0.00030 -1.18451 D9 0.93613 -0.00014 -0.00310 -0.00086 -0.00397 0.93216 D10 1.19148 0.00001 -0.00033 -0.00002 -0.00034 1.19114 D11 -3.04321 0.00007 0.00049 0.00055 0.00104 -3.04217 D12 -0.92226 -0.00013 -0.00241 -0.00082 -0.00323 -0.92549 D13 -3.06531 0.00028 0.01528 0.00663 0.02191 -3.04340 D14 -0.94601 0.00013 0.01139 0.00715 0.01853 -0.92748 D15 1.16651 0.00031 0.01602 0.00658 0.02262 1.18913 D16 -1.20140 -0.00014 0.01193 0.00414 0.01607 -1.18533 D17 0.91790 -0.00029 0.00804 0.00466 0.01269 0.93059 D18 3.03042 -0.00010 0.01267 0.00409 0.01677 3.04719 Item Value Threshold Converged? Maximum Force 0.000423 0.000015 NO RMS Force 0.000157 0.000010 NO Maximum Displacement 0.056066 0.000060 NO RMS Displacement 0.016699 0.000040 NO Predicted change in Energy=-1.693286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.661430 -2.640458 0.116054 2 6 0 -4.569651 -1.285171 -0.696261 3 1 0 -4.079959 -0.351865 -0.412512 4 1 0 -4.566071 -1.417115 -1.779695 5 1 0 -5.587885 -1.295405 -0.303111 6 6 0 -4.473729 -4.127979 -0.553801 7 1 0 -3.919450 -4.992914 -0.184888 8 1 0 -5.489127 -4.149588 -0.153793 9 1 0 -4.481798 -4.102924 -1.644911 10 6 0 -2.060755 -2.630543 -0.755379 11 1 0 -1.489440 -3.487033 -0.392603 12 1 0 -2.212833 -2.688263 -1.834469 13 1 0 -1.547006 -1.707899 -0.479468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822505 0.000000 3 H 2.385835 1.091501 0.000000 4 H 2.430804 1.091444 1.800070 0.000000 5 H 2.386650 1.091546 1.782155 1.799782 0.000000 6 C 1.822430 2.847991 3.799218 2.976596 3.054123 7 H 2.385621 3.798897 4.649399 3.968358 4.058229 8 H 2.385533 3.056892 4.058989 3.310891 2.859792 9 H 2.431627 2.974455 3.968719 2.690509 3.302426 10 C 1.822541 2.847469 3.063840 2.966183 3.798393 11 H 2.385992 3.798434 4.066997 3.959071 4.648493 12 H 2.430074 2.969643 3.311628 2.675173 3.959304 13 H 2.386441 3.059752 2.873876 3.299985 4.065705 6 7 8 9 10 6 C 0.000000 7 H 1.091528 0.000000 8 H 1.091562 1.782148 0.000000 9 H 1.091428 1.799996 1.800089 0.000000 10 C 2.846997 3.059576 3.797781 2.969954 0.000000 11 H 3.056595 2.866317 4.061220 3.301788 1.091596 12 H 2.970613 3.308334 3.961596 2.680560 1.091281 13 H 3.798422 4.062830 4.648465 3.963257 1.091483 11 12 13 11 H 0.000000 12 H 1.800085 0.000000 13 H 1.782183 1.800130 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): 5.9100331 5.9063269 3.6671838 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9556580883 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004727 0.007465 0.007885 Rot= 1.000000 -0.000028 0.000395 -0.000479 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960179. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683278055 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 16 -0.000017641 -0.000013802 0.000172356 2 6 0.000020847 -0.000005740 -0.000187321 3 1 0.000021612 0.000046489 -0.000010324 4 1 -0.000029832 0.000017002 -0.000014346 5 1 -0.000007688 0.000000026 0.000094704 6 6 -0.000030051 0.000008659 -0.000044714 7 1 0.000011058 -0.000037357 0.000011441 8 1 -0.000015176 -0.000068518 0.000005187 9 1 0.000023238 0.000023184 0.000000422 10 6 0.000005973 -0.000056006 -0.000003742 11 1 0.000025656 0.000022053 -0.000008345 12 1 -0.000013842 0.000007843 -0.000035520 13 1 0.000005846 0.000056167 0.000020201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187321 RMS 0.000050404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095456 RMS 0.000039238 Search for a local minimum. Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -2.04D-05 DEPred=-1.69D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 3.3639D+00 2.5490D-01 Trust test= 1.21D+00 RLast= 8.50D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00212 0.00396 0.00638 0.05243 0.07451 Eigenvalues --- 0.07478 0.07641 0.07895 0.07933 0.08082 Eigenvalues --- 0.10424 0.13121 0.13736 0.15548 0.15990 Eigenvalues --- 0.16004 0.16043 0.16095 0.16229 0.16529 Eigenvalues --- 0.16740 0.25957 0.27738 0.27836 0.32875 Eigenvalues --- 0.37225 0.37229 0.37230 0.37235 0.37240 Eigenvalues --- 0.37244 0.37292 0.37503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.64922861D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19105 -0.26083 0.07028 -0.00050 Iteration 1 RMS(Cart)= 0.00390570 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44403 0.00009 0.00015 0.00026 0.00041 3.44444 R2 3.44389 0.00008 -0.00004 0.00035 0.00031 3.44420 R3 3.44410 0.00003 0.00007 0.00002 0.00008 3.44419 R4 2.06264 0.00005 -0.00004 0.00014 0.00010 2.06274 R5 2.06253 0.00001 0.00008 -0.00001 0.00007 2.06260 R6 2.06272 0.00004 -0.00003 0.00008 0.00005 2.06277 R7 2.06269 0.00003 -0.00003 0.00006 0.00003 2.06272 R8 2.06275 0.00002 0.00005 0.00003 0.00008 2.06284 R9 2.06250 0.00000 0.00007 -0.00003 0.00003 2.06253 R10 2.06282 0.00000 0.00008 -0.00004 0.00004 2.06286 R11 2.06222 0.00004 0.00002 0.00008 0.00010 2.06232 R12 2.06260 0.00005 -0.00006 0.00016 0.00009 2.06270 A1 1.79367 0.00001 -0.00093 0.00039 -0.00054 1.79313 A2 1.79314 -0.00005 0.00009 -0.00070 -0.00061 1.79252 A3 1.79277 -0.00001 -0.00020 0.00000 -0.00020 1.79257 A4 1.87174 0.00001 0.00038 -0.00012 0.00025 1.87199 A5 1.92934 0.00007 -0.00062 0.00081 0.00019 1.92953 A6 1.87272 -0.00009 0.00021 -0.00084 -0.00062 1.87210 A7 1.93901 -0.00002 -0.00023 0.00001 -0.00021 1.93880 A8 1.91017 0.00000 0.00035 -0.00026 0.00008 1.91025 A9 1.93849 0.00003 -0.00006 0.00035 0.00030 1.93878 A10 1.87153 0.00002 0.00051 -0.00008 0.00043 1.87196 A11 1.87139 0.00010 -0.00037 0.00078 0.00041 1.87180 A12 1.93052 -0.00007 -0.00024 -0.00030 -0.00053 1.92998 A13 1.91010 -0.00004 0.00015 -0.00031 -0.00017 1.90993 A14 1.93888 0.00001 0.00016 -0.00017 -0.00001 1.93887 A15 1.93898 0.00000 -0.00020 0.00011 -0.00009 1.93889 A16 1.87181 0.00005 -0.00013 0.00009 -0.00004 1.87177 A17 1.92850 -0.00001 0.00010 -0.00005 0.00005 1.92854 A18 1.87247 -0.00004 0.00009 -0.00016 -0.00008 1.87240 A19 1.93913 0.00000 -0.00028 0.00021 -0.00007 1.93905 A20 1.91017 -0.00001 0.00001 -0.00003 -0.00002 1.91015 A21 1.93935 0.00001 0.00022 -0.00006 0.00016 1.93951 D1 -3.05486 0.00002 0.00467 0.00396 0.00863 -3.04622 D2 -0.93862 0.00004 0.00427 0.00438 0.00865 -0.92998 D3 1.17758 0.00007 0.00397 0.00476 0.00873 1.18631 D4 -1.19748 0.00000 0.00420 0.00387 0.00807 -1.18941 D5 0.91875 0.00002 0.00380 0.00428 0.00808 0.92683 D6 3.03496 0.00004 0.00350 0.00467 0.00816 3.04312 D7 3.04879 -0.00004 -0.00139 -0.00042 -0.00182 3.04698 D8 -1.18451 -0.00004 -0.00115 -0.00043 -0.00158 -1.18609 D9 0.93216 -0.00002 -0.00177 0.00001 -0.00176 0.93041 D10 1.19114 0.00001 -0.00114 0.00021 -0.00094 1.19020 D11 -3.04217 0.00002 -0.00090 0.00020 -0.00070 -3.04287 D12 -0.92549 0.00004 -0.00152 0.00064 -0.00088 -0.92637 D13 -3.04340 -0.00001 0.00081 0.00075 0.00156 -3.04184 D14 -0.92748 0.00001 0.00044 0.00103 0.00147 -0.92601 D15 1.18913 -0.00001 0.00082 0.00082 0.00164 1.19077 D16 -1.18533 -0.00001 -0.00023 0.00096 0.00073 -1.18460 D17 0.93059 0.00001 -0.00059 0.00123 0.00064 0.93123 D18 3.04719 -0.00001 -0.00021 0.00103 0.00081 3.04801 Item Value Threshold Converged? Maximum Force 0.000095 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.013463 0.000060 NO RMS Displacement 0.003906 0.000040 NO Predicted change in Energy=-9.748275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.661965 -2.640714 0.116829 2 6 0 -4.569836 -1.285623 -0.696686 3 1 0 -4.075625 -0.352625 -0.419636 4 1 0 -4.572465 -1.422057 -1.779604 5 1 0 -5.585880 -1.291112 -0.297744 6 6 0 -4.473524 -4.128115 -0.554626 7 1 0 -3.918869 -4.993413 -0.187085 8 1 0 -5.489008 -4.151110 -0.154792 9 1 0 -4.481551 -4.101302 -1.645712 10 6 0 -2.060899 -2.629956 -0.753969 11 1 0 -1.489916 -3.487057 -0.392051 12 1 0 -2.212505 -2.686324 -1.833248 13 1 0 -1.547093 -1.707748 -0.476513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822720 0.000000 3 H 2.386265 1.091553 0.000000 4 H 2.431171 1.091481 1.800013 0.000000 5 H 2.386366 1.091572 1.782270 1.800018 0.000000 6 C 1.822592 2.847668 3.798799 2.972055 3.058089 7 H 2.386117 3.798836 4.649255 3.964579 4.061798 8 H 2.386035 3.057702 4.061562 3.305722 2.865206 9 H 2.431376 2.972624 3.964924 2.684129 3.306618 10 C 1.822586 2.846977 3.058944 2.969665 3.798175 11 H 2.386012 3.798028 4.063412 3.961266 4.648439 12 H 2.430188 2.968290 3.303887 2.677808 3.960309 13 H 2.386454 3.060006 2.869332 3.306439 4.064153 6 7 8 9 10 6 C 0.000000 7 H 1.091545 0.000000 8 H 1.091606 1.782092 0.000000 9 H 1.091445 1.800018 1.800081 0.000000 10 C 2.846925 3.059304 3.798007 2.969785 0.000000 11 H 3.056027 2.865472 4.060787 3.301339 1.091617 12 H 2.970831 3.308200 3.962105 2.680653 1.091332 13 H 3.798457 4.062595 4.648894 3.963227 1.091533 11 12 13 11 H 0.000000 12 H 1.800099 0.000000 13 H 1.782229 1.800310 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): 5.9092350 5.9060717 3.6678715 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9507242683 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001275 0.000592 0.003687 Rot= 1.000000 -0.000052 0.000188 -0.000060 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. SCF Done: E(RB3LYP) = -517.683279375 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 16 -0.000024723 0.000028227 0.000016204 2 6 -0.000013770 -0.000016406 -0.000084008 3 1 0.000001119 0.000008817 0.000018231 4 1 -0.000009093 -0.000001177 0.000019379 5 1 -0.000007496 0.000029700 0.000032665 6 6 -0.000051105 0.000000551 -0.000035785 7 1 0.000027677 -0.000007733 0.000021338 8 1 0.000014000 -0.000029584 0.000004888 9 1 0.000023609 -0.000000033 0.000011137 10 6 0.000032585 -0.000095171 0.000010661 11 1 0.000030140 0.000035832 -0.000018400 12 1 -0.000010982 0.000017732 0.000002157 13 1 -0.000011961 0.000029245 0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095171 RMS 0.000029184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073349 RMS 0.000022304 Search for a local minimum. Step number 20 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -1.32D-06 DEPred=-9.75D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 3.3639D+00 6.3264D-02 Trust test= 1.35D+00 RLast= 2.11D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00207 0.00289 0.00632 0.05389 0.07449 Eigenvalues --- 0.07492 0.07686 0.07779 0.07934 0.07951 Eigenvalues --- 0.10396 0.13107 0.13789 0.15481 0.15962 Eigenvalues --- 0.15995 0.16007 0.16073 0.16207 0.16574 Eigenvalues --- 0.17294 0.25302 0.27786 0.27842 0.32870 Eigenvalues --- 0.37148 0.37226 0.37230 0.37230 0.37238 Eigenvalues --- 0.37242 0.37281 0.37451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.80735568D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45712 -0.43026 -0.11122 0.09737 -0.01301 Iteration 1 RMS(Cart)= 0.00185065 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44444 0.00003 0.00037 -0.00018 0.00019 3.44463 R2 3.44420 0.00003 0.00024 -0.00010 0.00015 3.44435 R3 3.44419 0.00004 0.00023 -0.00008 0.00015 3.44434 R4 2.06274 0.00002 0.00008 -0.00002 0.00006 2.06279 R5 2.06260 -0.00002 -0.00001 -0.00006 -0.00007 2.06253 R6 2.06277 0.00002 0.00007 -0.00003 0.00004 2.06281 R7 2.06272 0.00002 0.00008 -0.00001 0.00006 2.06278 R8 2.06284 -0.00001 0.00001 -0.00004 -0.00003 2.06281 R9 2.06253 -0.00001 -0.00002 -0.00001 -0.00003 2.06250 R10 2.06286 -0.00001 -0.00004 -0.00002 -0.00005 2.06280 R11 2.06232 0.00000 0.00005 -0.00005 0.00000 2.06232 R12 2.06270 0.00002 0.00007 -0.00001 0.00006 2.06275 A1 1.79313 0.00004 0.00002 0.00030 0.00032 1.79345 A2 1.79252 0.00000 -0.00023 0.00012 -0.00011 1.79241 A3 1.79257 -0.00002 -0.00025 0.00004 -0.00021 1.79235 A4 1.87199 -0.00003 -0.00004 -0.00028 -0.00032 1.87167 A5 1.92953 0.00001 0.00021 0.00000 0.00021 1.92974 A6 1.87210 0.00001 -0.00024 0.00023 -0.00001 1.87209 A7 1.93880 0.00001 0.00001 0.00006 0.00007 1.93887 A8 1.91025 -0.00002 -0.00020 -0.00007 -0.00027 1.90997 A9 1.93878 0.00001 0.00024 0.00006 0.00030 1.93908 A10 1.87196 -0.00003 0.00000 -0.00030 -0.00030 1.87166 A11 1.87180 0.00004 0.00041 -0.00007 0.00034 1.87214 A12 1.92998 -0.00002 -0.00045 0.00029 -0.00016 1.92982 A13 1.90993 -0.00001 -0.00014 0.00006 -0.00008 1.90985 A14 1.93887 0.00001 0.00006 -0.00009 -0.00002 1.93885 A15 1.93889 0.00001 0.00012 0.00010 0.00022 1.93911 A16 1.87177 0.00007 0.00052 0.00001 0.00053 1.87230 A17 1.92854 -0.00002 -0.00021 0.00007 -0.00015 1.92840 A18 1.87240 -0.00004 -0.00038 0.00002 -0.00036 1.87204 A19 1.93905 0.00000 0.00009 0.00004 0.00013 1.93918 A20 1.91015 -0.00001 -0.00005 0.00002 -0.00003 1.91012 A21 1.93951 0.00000 0.00003 -0.00016 -0.00013 1.93938 D1 -3.04622 0.00001 0.00275 0.00118 0.00393 -3.04229 D2 -0.92998 0.00001 0.00286 0.00108 0.00394 -0.92604 D3 1.18631 0.00004 0.00313 0.00129 0.00442 1.19073 D4 -1.18941 -0.00001 0.00242 0.00135 0.00377 -1.18564 D5 0.92683 0.00000 0.00253 0.00124 0.00377 0.93061 D6 3.04312 0.00002 0.00280 0.00146 0.00425 3.04738 D7 3.04698 0.00000 -0.00053 0.00018 -0.00035 3.04662 D8 -1.18609 -0.00001 -0.00049 0.00006 -0.00043 -1.18652 D9 0.93041 0.00002 -0.00035 0.00031 -0.00004 0.93036 D10 1.19020 -0.00001 -0.00022 -0.00005 -0.00027 1.18993 D11 -3.04287 -0.00001 -0.00017 -0.00016 -0.00034 -3.04321 D12 -0.92637 0.00001 -0.00004 0.00008 0.00004 -0.92633 D13 -3.04184 -0.00003 -0.00005 -0.00075 -0.00081 -3.04265 D14 -0.92601 0.00000 0.00026 -0.00066 -0.00040 -0.92641 D15 1.19077 -0.00003 -0.00007 -0.00079 -0.00086 1.18990 D16 -1.18460 0.00001 -0.00018 -0.00038 -0.00056 -1.18517 D17 0.93123 0.00003 0.00013 -0.00029 -0.00016 0.93107 D18 3.04801 0.00000 -0.00020 -0.00042 -0.00062 3.04738 Item Value Threshold Converged? Maximum Force 0.000073 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.005788 0.000060 NO RMS Displacement 0.001851 0.000040 NO Predicted change in Energy=-2.279782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.662549 -2.640933 0.116865 2 6 0 -4.569961 -1.285468 -0.696768 3 1 0 -4.073176 -0.353059 -0.422227 4 1 0 -4.575528 -1.423478 -1.779437 5 1 0 -5.584937 -1.288167 -0.295029 6 6 0 -4.473481 -4.128482 -0.555229 7 1 0 -3.918419 -4.993527 -0.187605 8 1 0 -5.489090 -4.152271 -0.155798 9 1 0 -4.480869 -4.101373 -1.646297 10 6 0 -2.061101 -2.630000 -0.753393 11 1 0 -1.489530 -3.486581 -0.391259 12 1 0 -2.212467 -2.686475 -1.832699 13 1 0 -1.548029 -1.707343 -0.475960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822822 0.000000 3 H 2.386127 1.091583 0.000000 4 H 2.431396 1.091445 1.800049 0.000000 5 H 2.386464 1.091594 1.782141 1.800190 0.000000 6 C 1.822669 2.848170 3.798915 2.970883 3.061116 7 H 2.385973 3.799138 4.648971 3.963706 4.064297 8 H 2.386365 3.058759 4.063226 3.304105 2.869087 9 H 2.431310 2.973023 3.964142 2.682873 3.310441 10 C 1.822664 2.846990 3.056563 2.971667 3.798425 11 H 2.386488 3.798327 4.061422 3.963182 4.649155 12 H 2.430146 2.968323 3.300985 2.679936 3.961471 13 H 2.386258 3.059217 2.865893 3.308380 4.062643 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.091592 1.782059 0.000000 9 H 1.091429 1.800019 1.800191 0.000000 10 C 2.846804 3.058758 3.798097 2.969426 0.000000 11 H 3.056614 2.865635 4.061412 3.301696 1.091588 12 H 2.970437 3.307429 3.961920 2.679987 1.091330 13 H 3.798219 4.062130 4.648886 3.962653 1.091562 11 12 13 11 H 0.000000 12 H 1.800154 0.000000 13 H 1.782213 1.800255 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): 5.9100020 5.9043545 3.6675624 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9441380813 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000717 -0.000123 0.001945 Rot= 1.000000 -0.000050 0.000104 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. SCF Done: E(RB3LYP) = -517.683279664 A.U. after 6 cycles NFock= 6 Conv=0.98D-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 16 -0.000017800 -0.000001465 -0.000011210 2 6 0.000002866 -0.000007610 0.000000607 3 1 -0.000006845 0.000002070 0.000002248 4 1 -0.000004364 -0.000006463 0.000002578 5 1 -0.000001920 0.000003724 0.000000699 6 6 -0.000010505 -0.000004441 -0.000000660 7 1 0.000012716 0.000000057 0.000008399 8 1 0.000007090 -0.000007552 0.000000938 9 1 0.000008337 -0.000005761 0.000003750 10 6 0.000009882 -0.000000332 0.000000652 11 1 0.000002803 0.000011068 0.000000176 12 1 -0.000000917 0.000007552 0.000000770 13 1 -0.000001342 0.000009152 -0.000008946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017800 RMS 0.000006589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017964 RMS 0.000005760 Search for a local minimum. Step number 21 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -2.88D-07 DEPred=-2.28D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.01D-02 DXMaxT set to 2.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 1 1 1 ITU= 0 Eigenvalues --- 0.00202 0.00284 0.00610 0.05440 0.06758 Eigenvalues --- 0.07476 0.07512 0.07706 0.07910 0.07938 Eigenvalues --- 0.10381 0.12282 0.13839 0.15413 0.15955 Eigenvalues --- 0.16006 0.16044 0.16056 0.16421 0.16708 Eigenvalues --- 0.17091 0.24982 0.27844 0.27864 0.32929 Eigenvalues --- 0.36992 0.37226 0.37230 0.37233 0.37239 Eigenvalues --- 0.37242 0.37268 0.37426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.42765967D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21627 -0.23509 0.00322 0.02331 -0.00770 Iteration 1 RMS(Cart)= 0.00036752 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44463 -0.00001 0.00002 -0.00004 -0.00003 3.44461 R2 3.44435 0.00001 0.00002 0.00000 0.00003 3.44437 R3 3.44434 0.00001 0.00002 0.00003 0.00005 3.44438 R4 2.06279 0.00000 0.00001 0.00000 0.00002 2.06281 R5 2.06253 0.00000 -0.00002 0.00001 -0.00001 2.06252 R6 2.06281 0.00000 0.00001 -0.00001 0.00000 2.06281 R7 2.06278 0.00000 0.00001 0.00001 0.00002 2.06280 R8 2.06281 0.00000 -0.00001 0.00000 -0.00001 2.06280 R9 2.06250 0.00000 -0.00001 0.00001 -0.00001 2.06250 R10 2.06280 0.00000 -0.00002 0.00000 -0.00001 2.06279 R11 2.06232 0.00000 0.00000 0.00000 0.00000 2.06231 R12 2.06275 0.00000 0.00001 0.00000 0.00001 2.06276 A1 1.79345 0.00002 0.00015 0.00006 0.00022 1.79366 A2 1.79241 -0.00001 -0.00002 -0.00005 -0.00007 1.79234 A3 1.79235 0.00000 -0.00002 0.00003 0.00001 1.79237 A4 1.87167 0.00000 -0.00010 0.00003 -0.00007 1.87160 A5 1.92974 0.00000 0.00009 -0.00006 0.00003 1.92976 A6 1.87209 0.00001 -0.00001 0.00006 0.00005 1.87213 A7 1.93887 0.00000 0.00003 0.00000 0.00003 1.93890 A8 1.90997 -0.00001 -0.00008 0.00000 -0.00008 1.90989 A9 1.93908 0.00000 0.00006 -0.00002 0.00005 1.93913 A10 1.87166 -0.00001 -0.00011 -0.00003 -0.00014 1.87152 A11 1.87214 0.00001 0.00009 -0.00001 0.00008 1.87222 A12 1.92982 0.00000 0.00000 0.00001 0.00001 1.92983 A13 1.90985 0.00000 -0.00002 0.00002 -0.00001 1.90984 A14 1.93885 0.00000 -0.00002 0.00001 -0.00001 1.93883 A15 1.93911 0.00000 0.00006 0.00000 0.00006 1.93917 A16 1.87230 0.00000 0.00011 -0.00006 0.00005 1.87235 A17 1.92840 0.00000 -0.00003 0.00001 -0.00003 1.92837 A18 1.87204 0.00001 -0.00008 0.00008 0.00001 1.87204 A19 1.93918 0.00000 0.00005 -0.00001 0.00004 1.93923 A20 1.91012 0.00000 -0.00001 0.00001 0.00001 1.91013 A21 1.93938 -0.00001 -0.00005 -0.00003 -0.00008 1.93930 D1 -3.04229 0.00000 0.00035 0.00017 0.00052 -3.04177 D2 -0.92604 0.00000 0.00038 0.00015 0.00053 -0.92551 D3 1.19073 0.00000 0.00050 0.00013 0.00063 1.19136 D4 -1.18564 0.00000 0.00037 0.00021 0.00057 -1.18507 D5 0.93061 0.00000 0.00040 0.00019 0.00059 0.93119 D6 3.04738 0.00001 0.00052 0.00017 0.00069 3.04806 D7 3.04662 0.00000 0.00011 0.00015 0.00026 3.04689 D8 -1.18652 0.00000 0.00007 0.00015 0.00023 -1.18629 D9 0.93036 0.00000 0.00021 0.00015 0.00036 0.93072 D10 1.18993 0.00000 0.00009 0.00018 0.00027 1.19020 D11 -3.04321 0.00000 0.00005 0.00018 0.00023 -3.04298 D12 -0.92633 0.00001 0.00018 0.00018 0.00036 -0.92596 D13 -3.04265 -0.00001 -0.00016 -0.00030 -0.00046 -3.04311 D14 -0.92641 -0.00001 -0.00005 -0.00034 -0.00039 -0.92680 D15 1.18990 -0.00001 -0.00017 -0.00032 -0.00049 1.18941 D16 -1.18517 0.00001 -0.00001 -0.00023 -0.00024 -1.18541 D17 0.93107 0.00001 0.00010 -0.00028 -0.00017 0.93090 D18 3.04738 0.00000 -0.00002 -0.00026 -0.00028 3.04710 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.001096 0.000060 NO RMS Displacement 0.000368 0.000040 NO Predicted change in Energy=-1.346775D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.662707 -2.641037 0.116796 2 6 0 -4.569930 -1.285381 -0.696699 3 1 0 -4.072693 -0.353136 -0.422381 4 1 0 -4.575915 -1.423498 -1.779345 5 1 0 -5.584755 -1.287587 -0.294578 6 6 0 -4.473503 -4.128653 -0.555351 7 1 0 -3.918469 -4.993587 -0.187394 8 1 0 -5.489221 -4.152458 -0.156211 9 1 0 -4.480512 -4.101732 -1.646422 10 6 0 -2.061184 -2.629973 -0.753376 11 1 0 -1.489432 -3.486348 -0.391063 12 1 0 -2.212500 -2.686631 -1.832678 13 1 0 -1.548317 -1.707138 -0.476134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822808 0.000000 3 H 2.386062 1.091593 0.000000 4 H 2.431399 1.091438 1.800072 0.000000 5 H 2.386488 1.091593 1.782095 1.800212 0.000000 6 C 1.822683 2.848416 3.799060 2.970945 3.061787 7 H 2.385883 3.799287 4.648955 3.963847 4.064780 8 H 2.386437 3.058980 4.063526 3.303925 2.869801 9 H 2.431331 2.973517 3.964412 2.683227 3.311532 10 C 1.822690 2.846919 3.056095 2.971880 3.798427 11 H 2.386545 3.798307 4.060941 3.963465 4.649251 12 H 2.430149 2.968405 3.300675 2.680313 3.961714 13 H 2.386289 3.058867 2.865080 3.308347 4.062243 6 7 8 9 10 6 C 0.000000 7 H 1.091589 0.000000 8 H 1.091587 1.782058 0.000000 9 H 1.091426 1.800017 1.800221 0.000000 10 C 2.846847 3.058842 3.798158 2.969302 0.000000 11 H 3.056833 2.865915 4.061671 3.301694 1.091581 12 H 2.970375 3.307466 3.961829 2.679754 1.091329 13 H 3.798253 4.062233 4.648942 3.962502 1.091568 11 12 13 11 H 0.000000 12 H 1.800174 0.000000 13 H 1.782216 1.800210 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): 5.9104566 5.9037298 3.6673871 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9426001687 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000147 -0.000100 0.000321 Rot= 1.000000 -0.000020 0.000013 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. SCF Done: E(RB3LYP) = -517.683279680 A.U. after 6 cycles NFock= 6 Conv=0.15D-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 16 -0.000003577 0.000001180 -0.000002458 2 6 -0.000002677 -0.000005250 0.000007325 3 1 -0.000006531 -0.000001802 -0.000003307 4 1 -0.000004855 -0.000003947 -0.000001557 5 1 -0.000003853 -0.000003446 -0.000003552 6 6 0.000006332 -0.000003469 0.000001543 7 1 0.000006643 0.000001160 0.000003575 8 1 0.000004591 -0.000002581 0.000001639 9 1 0.000003595 -0.000004321 0.000002253 10 6 0.000003305 0.000008046 -0.000001998 11 1 0.000002043 0.000006302 0.000000132 12 1 -0.000000859 0.000002538 -0.000000406 13 1 -0.000004157 0.000005590 -0.000003189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008046 RMS 0.000003974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004706 RMS 0.000001320 Search for a local minimum. Step number 22 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -1.63D-08 DEPred=-1.35D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.87D-03 DXMaxT set to 2.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 1 1 ITU= 1 0 Eigenvalues --- 0.00203 0.00287 0.00507 0.05208 0.07100 Eigenvalues --- 0.07485 0.07560 0.07740 0.07897 0.07934 Eigenvalues --- 0.10414 0.11901 0.13848 0.15505 0.15910 Eigenvalues --- 0.15996 0.16028 0.16136 0.16336 0.16643 Eigenvalues --- 0.17266 0.25403 0.27561 0.27879 0.32898 Eigenvalues --- 0.37172 0.37223 0.37228 0.37232 0.37237 Eigenvalues --- 0.37252 0.37273 0.37447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.95314348D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27548 -0.28641 -0.01073 0.02614 -0.00448 Iteration 1 RMS(Cart)= 0.00012181 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44461 0.00000 -0.00002 0.00000 -0.00002 3.44458 R2 3.44437 0.00000 -0.00001 0.00000 -0.00001 3.44436 R3 3.44438 0.00000 0.00000 0.00000 0.00001 3.44439 R4 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R5 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R6 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R9 2.06250 0.00000 0.00000 0.00000 0.00000 2.06249 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R12 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 A1 1.79366 0.00000 0.00004 -0.00001 0.00004 1.79370 A2 1.79234 0.00000 0.00000 -0.00001 -0.00001 1.79233 A3 1.79237 0.00000 0.00001 -0.00001 0.00000 1.79236 A4 1.87160 0.00000 -0.00001 0.00000 -0.00001 1.87159 A5 1.92976 0.00000 -0.00002 0.00002 0.00000 1.92976 A6 1.87213 0.00000 0.00003 0.00001 0.00004 1.87218 A7 1.93890 0.00000 0.00001 -0.00001 -0.00001 1.93889 A8 1.90989 0.00000 -0.00001 0.00000 -0.00001 1.90988 A9 1.93913 0.00000 0.00000 -0.00002 -0.00002 1.93911 A10 1.87152 0.00000 -0.00003 0.00001 -0.00002 1.87150 A11 1.87222 0.00000 -0.00001 0.00000 -0.00001 1.87221 A12 1.92983 0.00000 0.00002 0.00000 0.00002 1.92985 A13 1.90984 0.00000 0.00001 0.00000 0.00000 1.90985 A14 1.93883 0.00000 0.00000 0.00000 0.00000 1.93884 A15 1.93917 0.00000 0.00001 -0.00001 0.00000 1.93916 A16 1.87235 0.00000 -0.00001 0.00001 0.00000 1.87235 A17 1.92837 0.00000 0.00000 -0.00001 -0.00001 1.92837 A18 1.87204 0.00000 0.00001 -0.00001 0.00000 1.87204 A19 1.93923 0.00000 0.00000 0.00000 0.00000 1.93923 A20 1.91013 0.00000 0.00000 0.00000 0.00001 1.91014 A21 1.93930 0.00000 -0.00002 0.00001 0.00000 1.93930 D1 -3.04177 0.00000 0.00006 0.00003 0.00009 -3.04168 D2 -0.92551 0.00000 0.00005 0.00002 0.00007 -0.92544 D3 1.19136 0.00000 0.00006 0.00002 0.00008 1.19144 D4 -1.18507 0.00000 0.00008 0.00001 0.00009 -1.18498 D5 0.93119 0.00000 0.00007 0.00000 0.00008 0.93127 D6 3.04806 0.00000 0.00008 0.00000 0.00008 3.04815 D7 3.04689 0.00000 0.00011 0.00013 0.00025 3.04713 D8 -1.18629 0.00000 0.00010 0.00014 0.00024 -1.18606 D9 0.93072 0.00000 0.00012 0.00012 0.00024 0.93096 D10 1.19020 0.00000 0.00010 0.00015 0.00025 1.19045 D11 -3.04298 0.00000 0.00009 0.00015 0.00024 -3.04274 D12 -0.92596 0.00000 0.00010 0.00014 0.00024 -0.92572 D13 -3.04311 0.00000 -0.00005 -0.00002 -0.00007 -3.04318 D14 -0.92680 0.00000 -0.00005 -0.00002 -0.00007 -0.92687 D15 1.18941 0.00000 -0.00006 -0.00002 -0.00008 1.18933 D16 -1.18541 0.00000 0.00000 -0.00003 -0.00004 -1.18545 D17 0.93090 0.00000 0.00000 -0.00004 -0.00004 0.93086 D18 3.04710 0.00000 -0.00001 -0.00004 -0.00005 3.04706 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000404 0.000060 NO RMS Displacement 0.000122 0.000040 NO Predicted change in Energy=-1.012284D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.662716 -2.641064 0.116787 2 6 0 -4.569928 -1.285380 -0.696646 3 1 0 -4.072621 -0.353163 -0.422365 4 1 0 -4.575982 -1.423495 -1.779294 5 1 0 -5.584737 -1.287507 -0.294488 6 6 0 -4.473488 -4.128683 -0.555371 7 1 0 -3.918576 -4.993610 -0.187216 8 1 0 -5.489280 -4.152374 -0.156415 9 1 0 -4.480298 -4.101881 -1.646446 10 6 0 -2.061200 -2.629957 -0.753404 11 1 0 -1.489410 -3.486304 -0.391082 12 1 0 -2.212532 -2.686643 -1.832701 13 1 0 -1.548369 -1.707095 -0.476195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822796 0.000000 3 H 2.386042 1.091592 0.000000 4 H 2.431389 1.091438 1.800066 0.000000 5 H 2.386509 1.091592 1.782090 1.800202 0.000000 6 C 1.822679 2.848443 3.799070 2.970948 3.061897 7 H 2.385866 3.799308 4.648954 3.963914 4.064825 8 H 2.386427 3.058874 4.063453 3.303729 2.869780 9 H 2.431341 2.973689 3.964525 2.683385 3.311839 10 C 1.822693 2.846898 3.056010 2.971891 3.798433 11 H 2.386550 3.798292 4.060853 3.963488 4.649273 12 H 2.430147 2.968413 3.300623 2.680353 3.961748 13 H 2.386292 3.058801 2.864940 3.308314 4.062184 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091586 1.782060 0.000000 9 H 1.091425 1.800018 1.800218 0.000000 10 C 2.846846 3.058965 3.798142 2.969196 0.000000 11 H 3.056855 2.866074 4.061733 3.301558 1.091581 12 H 2.970349 3.307613 3.961740 2.679618 1.091329 13 H 3.798247 4.062336 4.648917 3.962411 1.091566 11 12 13 11 H 0.000000 12 H 1.800174 0.000000 13 H 1.782219 1.800205 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): 5.9105555 5.9036662 3.6673819 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9428035163 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000019 -0.000006 0.000020 Rot= 1.000000 -0.000006 -0.000003 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. SCF Done: E(RB3LYP) = -517.683279682 A.U. after 5 cycles NFock= 5 Conv=0.29D-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 16 -0.000000385 0.000000678 0.000000452 2 6 -0.000004058 -0.000002842 0.000000806 3 1 -0.000006348 -0.000001119 -0.000003025 4 1 -0.000004424 -0.000003570 -0.000001540 5 1 -0.000003942 -0.000005739 -0.000001127 6 6 0.000005444 -0.000002821 0.000002204 7 1 0.000006382 0.000000332 0.000002850 8 1 0.000004130 -0.000003825 0.000002166 9 1 0.000003589 -0.000003154 0.000001859 10 6 0.000001803 0.000006538 -0.000002138 11 1 0.000001933 0.000006649 0.000000106 12 1 -0.000000920 0.000002497 -0.000000523 13 1 -0.000003205 0.000006376 -0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006649 RMS 0.000003495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001057 RMS 0.000000477 Search for a local minimum. Step number 23 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -1.44D-09 DEPred=-1.01D-09 R= 1.42D+00 Trust test= 1.42D+00 RLast= 6.49D-04 DXMaxT set to 2.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 1 ITU= 1 1 0 Eigenvalues --- 0.00196 0.00280 0.00338 0.05390 0.07102 Eigenvalues --- 0.07482 0.07513 0.07700 0.07888 0.07932 Eigenvalues --- 0.10442 0.12689 0.13804 0.15278 0.15781 Eigenvalues --- 0.15976 0.16023 0.16087 0.16423 0.16935 Eigenvalues --- 0.17902 0.24977 0.27164 0.27889 0.32888 Eigenvalues --- 0.37009 0.37222 0.37230 0.37235 0.37248 Eigenvalues --- 0.37254 0.37299 0.37422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.35825202D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.46777 -0.50569 0.02711 0.01592 -0.00511 Iteration 1 RMS(Cart)= 0.00005810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44458 0.00000 -0.00001 0.00000 -0.00001 3.44458 R2 3.44436 0.00000 0.00000 0.00000 0.00000 3.44436 R3 3.44439 0.00000 0.00000 0.00001 0.00001 3.44440 R4 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R5 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R6 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R9 2.06249 0.00000 0.00000 0.00000 0.00000 2.06250 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R12 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 A1 1.79370 0.00000 0.00000 -0.00001 -0.00001 1.79369 A2 1.79233 0.00000 -0.00001 0.00000 0.00000 1.79233 A3 1.79236 0.00000 0.00000 0.00000 0.00000 1.79237 A4 1.87159 0.00000 0.00000 0.00000 0.00000 1.87159 A5 1.92976 0.00000 0.00000 0.00000 0.00000 1.92976 A6 1.87218 0.00000 0.00001 -0.00001 0.00000 1.87218 A7 1.93889 0.00000 -0.00001 0.00000 -0.00001 1.93889 A8 1.90988 0.00000 0.00000 0.00000 0.00001 1.90989 A9 1.93911 0.00000 -0.00001 0.00000 -0.00001 1.93910 A10 1.87150 0.00000 0.00000 0.00000 0.00000 1.87151 A11 1.87221 0.00000 -0.00001 0.00000 -0.00001 1.87220 A12 1.92985 0.00000 0.00001 -0.00001 0.00000 1.92985 A13 1.90985 0.00000 0.00000 0.00000 0.00000 1.90985 A14 1.93884 0.00000 0.00000 0.00000 0.00001 1.93884 A15 1.93916 0.00000 -0.00001 0.00000 -0.00001 1.93916 A16 1.87235 0.00000 -0.00001 0.00000 -0.00001 1.87235 A17 1.92837 0.00000 0.00000 -0.00001 -0.00001 1.92836 A18 1.87204 0.00000 0.00000 0.00000 0.00000 1.87204 A19 1.93923 0.00000 0.00000 0.00000 0.00000 1.93923 A20 1.91014 0.00000 0.00000 0.00000 0.00001 1.91014 A21 1.93930 0.00000 0.00000 0.00000 0.00001 1.93930 D1 -3.04168 0.00000 0.00002 -0.00001 0.00001 -3.04167 D2 -0.92544 0.00000 0.00001 -0.00001 0.00000 -0.92544 D3 1.19144 0.00000 0.00001 -0.00001 0.00000 1.19144 D4 -1.18498 0.00000 0.00002 -0.00001 0.00001 -1.18496 D5 0.93127 0.00000 0.00001 -0.00001 0.00001 0.93127 D6 3.04815 0.00000 0.00001 -0.00001 0.00000 3.04815 D7 3.04713 0.00000 0.00010 0.00003 0.00013 3.04726 D8 -1.18606 0.00000 0.00010 0.00003 0.00013 -1.18593 D9 0.93096 0.00000 0.00009 0.00003 0.00012 0.93108 D10 1.19045 0.00000 0.00010 0.00003 0.00013 1.19058 D11 -3.04274 0.00000 0.00010 0.00003 0.00013 -3.04260 D12 -0.92572 0.00000 0.00010 0.00003 0.00012 -0.92560 D13 -3.04318 0.00000 0.00000 -0.00003 -0.00003 -3.04321 D14 -0.92687 0.00000 -0.00001 -0.00003 -0.00004 -0.92691 D15 1.18933 0.00000 0.00000 -0.00003 -0.00004 1.18929 D16 -1.18545 0.00000 0.00000 -0.00004 -0.00004 -1.18549 D17 0.93086 0.00000 -0.00001 -0.00004 -0.00005 0.93081 D18 3.04706 0.00000 0.00000 -0.00004 -0.00004 3.04701 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000183 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-1.885244D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.662704 -2.641075 0.116790 2 6 0 -4.569927 -1.285391 -0.696620 3 1 0 -4.072615 -0.353176 -0.422345 4 1 0 -4.575997 -1.423499 -1.779269 5 1 0 -5.584733 -1.287521 -0.294455 6 6 0 -4.473485 -4.128685 -0.555377 7 1 0 -3.918650 -4.993623 -0.187135 8 1 0 -5.489314 -4.152302 -0.156511 9 1 0 -4.480201 -4.101924 -1.646454 10 6 0 -2.061195 -2.629948 -0.753421 11 1 0 -1.489388 -3.486277 -0.391086 12 1 0 -2.212546 -2.686666 -1.832714 13 1 0 -1.548383 -1.707068 -0.476238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822792 0.000000 3 H 2.386038 1.091591 0.000000 4 H 2.431386 1.091440 1.800064 0.000000 5 H 2.386509 1.091592 1.782094 1.800198 0.000000 6 C 1.822678 2.848433 3.799060 2.970935 3.061889 7 H 2.385867 3.799306 4.648955 3.963936 4.064793 8 H 2.386421 3.058785 4.063381 3.303613 2.869687 9 H 2.431339 2.973734 3.964553 2.683427 3.311911 10 C 1.822697 2.846893 3.055996 2.971887 3.798431 11 H 2.386548 3.798286 4.060833 3.963491 4.649271 12 H 2.430145 2.968422 3.300633 2.680363 3.961754 13 H 2.386296 3.058776 2.864904 3.308285 4.062166 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 H 1.091587 1.782062 0.000000 9 H 1.091425 1.800022 1.800216 0.000000 10 C 2.846853 3.059049 3.798140 2.969143 0.000000 11 H 3.056879 2.866182 4.061776 3.301505 1.091581 12 H 2.970329 3.307684 3.961686 2.679535 1.091329 13 H 3.798251 4.062412 4.648907 3.962360 1.091565 11 12 13 11 H 0.000000 12 H 1.800174 0.000000 13 H 1.782222 1.800209 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): 5.9105360 5.9036963 3.6673899 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9428926249 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 -0.000003 -0.000008 Rot= 1.000000 -0.000003 -0.000003 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960179. 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. SCF Done: E(RB3LYP) = -517.683279682 A.U. after 4 cycles NFock= 4 Conv=0.58D-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 16 0.000000614 0.000000996 0.000000478 2 6 -0.000004280 -0.000002365 -0.000001618 3 1 -0.000006826 -0.000000724 -0.000002593 4 1 -0.000004272 -0.000003578 -0.000000992 5 1 -0.000003851 -0.000005349 -0.000000423 6 6 0.000004695 -0.000002028 0.000002129 7 1 0.000006687 -0.000000163 0.000002592 8 1 0.000004492 -0.000004593 0.000002467 9 1 0.000003693 -0.000003318 0.000001948 10 6 -0.000000074 0.000004539 -0.000001126 11 1 0.000002526 0.000006938 -0.000000171 12 1 -0.000000554 0.000003010 -0.000000693 13 1 -0.000002852 0.000006634 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006938 RMS 0.000003427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000210 Search for a local minimum. Step number 24 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -2.27D-10 DEPred=-1.89D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.25D-04 DXMaxT set to 2.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 ITU= 1 1 1 0 Eigenvalues --- 0.00192 0.00283 0.00290 0.05219 0.06527 Eigenvalues --- 0.07485 0.07522 0.07734 0.07928 0.07932 Eigenvalues --- 0.10502 0.12173 0.13954 0.15418 0.15893 Eigenvalues --- 0.16015 0.16025 0.16119 0.16487 0.17044 Eigenvalues --- 0.18111 0.25191 0.27519 0.27892 0.32914 Eigenvalues --- 0.36978 0.37225 0.37231 0.37237 0.37245 Eigenvalues --- 0.37265 0.37301 0.37425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.25120146D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.29442 -0.35275 0.04243 0.01933 -0.00342 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44458 0.00000 0.00000 0.00000 0.00000 3.44458 R2 3.44436 0.00000 0.00000 0.00000 0.00000 3.44436 R3 3.44440 0.00000 0.00000 0.00000 0.00000 3.44440 R4 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R5 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R6 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R9 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R12 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 A1 1.79369 0.00000 -0.00001 0.00000 -0.00001 1.79369 A2 1.79233 0.00000 0.00000 0.00000 0.00000 1.79233 A3 1.79237 0.00000 0.00000 0.00000 0.00000 1.79237 A4 1.87159 0.00000 0.00000 0.00000 0.00000 1.87159 A5 1.92976 0.00000 0.00000 0.00000 0.00000 1.92977 A6 1.87218 0.00000 0.00000 0.00000 0.00000 1.87218 A7 1.93889 0.00000 0.00000 0.00000 0.00000 1.93888 A8 1.90989 0.00000 0.00000 0.00000 0.00000 1.90989 A9 1.93910 0.00000 0.00000 0.00000 0.00000 1.93910 A10 1.87151 0.00000 0.00000 0.00000 0.00001 1.87151 A11 1.87220 0.00000 0.00000 0.00000 0.00000 1.87220 A12 1.92985 0.00000 0.00000 0.00000 0.00000 1.92985 A13 1.90985 0.00000 0.00000 0.00000 0.00000 1.90985 A14 1.93884 0.00000 0.00000 0.00000 0.00000 1.93884 A15 1.93916 0.00000 0.00000 0.00000 0.00000 1.93916 A16 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A17 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A18 1.87204 0.00000 0.00000 0.00000 0.00000 1.87204 A19 1.93923 0.00000 0.00000 0.00000 0.00000 1.93923 A20 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A21 1.93930 0.00000 0.00000 0.00000 0.00000 1.93931 D1 -3.04167 0.00000 0.00000 -0.00001 0.00000 -3.04167 D2 -0.92544 0.00000 0.00000 0.00000 0.00000 -0.92544 D3 1.19144 0.00000 0.00000 0.00000 0.00000 1.19144 D4 -1.18496 0.00000 0.00000 -0.00001 0.00000 -1.18497 D5 0.93127 0.00000 0.00000 0.00000 0.00000 0.93127 D6 3.04815 0.00000 0.00000 0.00000 0.00000 3.04814 D7 3.04726 0.00000 0.00002 0.00001 0.00003 3.04728 D8 -1.18593 0.00000 0.00002 0.00001 0.00003 -1.18590 D9 0.93108 0.00000 0.00001 0.00001 0.00002 0.93110 D10 1.19058 0.00000 0.00002 0.00001 0.00002 1.19061 D11 -3.04260 0.00000 0.00002 0.00001 0.00003 -3.04258 D12 -0.92560 0.00000 0.00002 0.00001 0.00002 -0.92558 D13 -3.04321 0.00000 0.00000 0.00000 -0.00001 -3.04322 D14 -0.92691 0.00000 0.00000 0.00000 -0.00001 -0.92692 D15 1.18929 0.00000 0.00000 0.00000 0.00000 1.18929 D16 -1.18549 0.00000 -0.00001 0.00000 -0.00001 -1.18550 D17 0.93081 0.00000 -0.00001 0.00000 -0.00001 0.93080 D18 3.04701 0.00000 -0.00001 0.00000 -0.00001 3.04700 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-1.298246D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8228 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8227 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8227 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0914 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0913 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7709 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.6927 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.6952 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2342 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.5673 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.2681 -DE/DX = 0.0 ! ! A7 A(3,2,4) 111.09 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.4287 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.1025 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2295 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2693 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5723 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4265 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0875 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.1055 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2775 -DE/DX = 0.0 ! ! A17 A(1,10,12) 110.4869 -DE/DX = 0.0 ! ! A18 A(1,10,13) 107.2602 -DE/DX = 0.0 ! ! A19 A(11,10,12) 111.1095 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.4431 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.114 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.275 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -53.0235 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.2644 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -67.8934 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 53.358 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 174.646 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.5951 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -67.9487 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.3467 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.2154 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.3284 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.033 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -174.3631 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -53.1082 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 68.1413 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -67.9234 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 53.3315 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 174.5811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.662704 -2.641075 0.116790 2 6 0 -4.569927 -1.285391 -0.696620 3 1 0 -4.072615 -0.353176 -0.422345 4 1 0 -4.575997 -1.423499 -1.779269 5 1 0 -5.584733 -1.287521 -0.294455 6 6 0 -4.473485 -4.128685 -0.555377 7 1 0 -3.918650 -4.993623 -0.187135 8 1 0 -5.489314 -4.152302 -0.156511 9 1 0 -4.480201 -4.101924 -1.646454 10 6 0 -2.061195 -2.629948 -0.753421 11 1 0 -1.489388 -3.486277 -0.391086 12 1 0 -2.212546 -2.686666 -1.832714 13 1 0 -1.548383 -1.707068 -0.476238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822792 0.000000 3 H 2.386038 1.091591 0.000000 4 H 2.431386 1.091440 1.800064 0.000000 5 H 2.386509 1.091592 1.782094 1.800198 0.000000 6 C 1.822678 2.848433 3.799060 2.970935 3.061889 7 H 2.385867 3.799306 4.648955 3.963936 4.064793 8 H 2.386421 3.058785 4.063381 3.303613 2.869687 9 H 2.431339 2.973734 3.964553 2.683427 3.311911 10 C 1.822697 2.846893 3.055996 2.971887 3.798431 11 H 2.386548 3.798286 4.060833 3.963491 4.649271 12 H 2.430145 2.968422 3.300633 2.680363 3.961754 13 H 2.386296 3.058776 2.864904 3.308285 4.062166 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 H 1.091587 1.782062 0.000000 9 H 1.091425 1.800022 1.800216 0.000000 10 C 2.846853 3.059049 3.798140 2.969143 0.000000 11 H 3.056879 2.866182 4.061776 3.301505 1.091581 12 H 2.970329 3.307684 3.961686 2.679535 1.091329 13 H 3.798251 4.062412 4.648907 3.962360 1.091565 11 12 13 11 H 0.000000 12 H 1.800174 0.000000 13 H 1.782222 1.800209 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): 5.9105360 5.9036963 3.6673899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16709 -10.41828 -10.41827 -10.41827 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06907 -0.92094 Alpha occ. eigenvalues -- -0.92087 -0.81209 -0.66857 -0.66217 -0.66209 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60267 -0.58061 -0.58059 Alpha occ. eigenvalues -- -0.51519 Alpha virt. eigenvalues -- -0.17637 -0.17627 -0.13429 -0.09929 -0.05812 Alpha virt. eigenvalues -- -0.05804 -0.05758 -0.02782 -0.02769 -0.00497 Alpha virt. eigenvalues -- -0.00482 0.01359 0.16081 0.17612 0.17614 Alpha virt. eigenvalues -- 0.23366 0.23370 0.25286 0.37267 0.39633 Alpha virt. eigenvalues -- 0.39646 0.45552 0.48795 0.48800 0.56390 Alpha virt. eigenvalues -- 0.58615 0.59297 0.59306 0.65034 0.65041 Alpha virt. eigenvalues -- 0.65521 0.66932 0.71068 0.71082 0.71732 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80381 0.80395 1.09260 Alpha virt. eigenvalues -- 1.10779 1.10851 1.21623 1.24090 1.24104 Alpha virt. eigenvalues -- 1.31722 1.31725 1.39890 1.74932 1.81880 Alpha virt. eigenvalues -- 1.81886 1.82566 1.82571 1.84394 1.84403 Alpha virt. eigenvalues -- 1.87303 1.87310 1.89727 1.91309 1.91313 Alpha virt. eigenvalues -- 2.14994 2.15019 2.15227 2.15343 2.16386 Alpha virt. eigenvalues -- 2.16392 2.38462 2.42203 2.42229 2.59518 Alpha virt. eigenvalues -- 2.59529 2.62134 2.63297 2.63880 2.63892 Alpha virt. eigenvalues -- 2.93730 2.99002 2.99024 3.18692 3.20238 Alpha virt. eigenvalues -- 3.20241 3.21839 3.22619 3.22619 3.70238 Alpha virt. eigenvalues -- 4.20643 4.23993 4.24002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971359 0.250611 -0.030593 -0.032204 -0.030580 0.250601 2 C 0.250611 5.162939 0.381870 0.376162 0.381896 -0.030082 3 H -0.030593 0.381870 0.462169 -0.018447 -0.014800 0.002098 4 H -0.032204 0.376162 -0.018447 0.492218 -0.018446 -0.004104 5 H -0.030580 0.381896 -0.014800 -0.018446 0.462002 -0.000564 6 C 0.250601 -0.030082 0.002098 -0.004104 -0.000564 5.162933 7 H -0.030616 0.002098 -0.000052 0.000005 0.000000 0.381889 8 H -0.030575 -0.000572 0.000001 -0.000283 0.001485 0.381885 9 H -0.032203 -0.004091 0.000005 0.004016 -0.000280 0.376170 10 C 0.250595 -0.030145 -0.000581 -0.004096 0.002100 -0.030133 11 H -0.030561 0.002100 0.000001 0.000005 -0.000053 -0.000576 12 H -0.032315 -0.004117 -0.000285 0.004040 0.000005 -0.004112 13 H -0.030586 -0.000575 0.001501 -0.000282 0.000000 0.002101 7 8 9 10 11 12 1 S -0.030616 -0.030575 -0.032203 0.250595 -0.030561 -0.032315 2 C 0.002098 -0.000572 -0.004091 -0.030145 0.002100 -0.004117 3 H -0.000052 0.000001 0.000005 -0.000581 0.000001 -0.000285 4 H 0.000005 -0.000283 0.004016 -0.004096 0.000005 0.004040 5 H 0.000000 0.001485 -0.000280 0.002100 -0.000053 0.000005 6 C 0.381889 0.381885 0.376170 -0.030133 -0.000576 -0.004112 7 H 0.462109 -0.014800 -0.018463 -0.000572 0.001496 -0.000282 8 H -0.014800 0.462076 -0.018429 0.002101 0.000001 0.000005 9 H -0.018463 -0.018429 0.492211 -0.004116 -0.000285 0.004046 10 C -0.000572 0.002101 -0.004116 5.162897 0.381884 0.376204 11 H 0.001496 0.000001 -0.000285 0.381884 0.462066 -0.018439 12 H -0.000282 0.000005 0.004046 0.376204 -0.018439 0.492363 13 H 0.000000 -0.000053 0.000006 0.381898 -0.014788 -0.018443 13 1 S -0.030586 2 C -0.000575 3 H 0.001501 4 H -0.000282 5 H 0.000000 6 C 0.002101 7 H 0.000000 8 H -0.000053 9 H 0.000006 10 C 0.381898 11 H -0.014788 12 H -0.018443 13 H 0.462040 Mulliken charges: 1 1 S 0.557065 2 C -0.488095 3 H 0.217114 4 H 0.201415 5 H 0.217232 6 C -0.488107 7 H 0.217188 8 H 0.217159 9 H 0.201411 10 C -0.488038 11 H 0.217148 12 H 0.201328 13 H 0.217179 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557065 2 C 0.147665 6 C 0.147652 10 C 0.147618 Electronic spatial extent (au): = 3545.1989 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.7646 Y= -12.8631 Z= -2.9004 Tot= 22.1236 Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.7839 YY= 11.5401 ZZ= -29.0379 XY= 47.5531 XZ= 10.3329 YZ= 7.3615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.3552 YY= 3.1114 ZZ= -37.4666 XY= 47.5531 XZ= 10.3329 YZ= 7.3615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6886 YYY= 90.9171 ZZZ= 30.8465 XYY= -45.7425 XXY= -114.3147 XXZ= -26.9159 XZZ= 107.0547 YZZ= 77.4022 YYZ= -8.4698 XYZ= -26.0529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1211.9528 YYYY= -923.3955 ZZZZ= -97.9916 XXXY= -38.7261 XXXZ= 20.0177 YYYX= -310.7809 YYYZ= -31.8714 ZZZX= -109.7767 ZZZY= -78.1487 XXYY= -48.8935 XXZZ= -449.0854 YYZZ= -261.5582 XXYZ= 66.1168 YYXZ= 32.4092 ZZXY= -285.5784 N-N= 1.859428926249D+02 E-N=-1.583509668270D+03 KE= 5.151293643886D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\14- Oct-2013\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity\\[S( CH3)3]+ Optimisation\\1,1\S,-3.6627042299,-2.6410753693,0.1167904288\C ,-4.5699274526,-1.2853911143,-0.6966199331\H,-4.0726147314,-0.35317598 91,-0.4223445579\H,-4.5759966636,-1.4234986998,-1.7792694397\H,-5.5847 330726,-1.2875214676,-0.2944545179\C,-4.4734845495,-4.1286846667,-0.55 53772672\H,-3.9186496798,-4.9936233439,-0.1871352994\H,-5.4893142369,- 4.1523020237,-0.1565111569\H,-4.4802012373,-4.1019239487,-1.6464538329 \C,-2.061194879,-2.6299481163,-0.7534210027\H,-1.4893878412,-3.4862772 512,-0.3910864213\H,-2.2125457344,-2.6866660449,-1.8327143037\H,-1.548 3827718,-1.7070683846,-0.4762384862\\Version=ES64L-G09RevD.01\HF=-517. 6832797\RMSD=5.791e-09\RMSF=3.427e-06\Dipole=-0.0190005,-0.0194104,-0. 3786213\Quadrupole=25.5422456,2.3132569,-27.8555025,35.3545848,7.68226 26,5.4731048\PG=C01 [X(C3H9S1)]\\@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 10 minutes 9.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 12:55:31 2013.