Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70121/Gau-6908.inp -scrdir=/home/scan-user-1/run/70121/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6909. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3696245.cx1b/rwf -------------------------------------------- # opt hf/6-31g(d,p) nosymm geom=connectivity -------------------------------------------- 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ sulphur cation opt ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.71084 0.42169 0. C -1.45606 2.03818 0. H -1.60538 2.36209 1.00881 H -0.81198 2.72785 -0.5044 H -2.39878 1.99632 -0.5044 C 1.06169 0.25881 -0.00299 H 1.32477 -0.77697 0.05029 H 1.45717 0.68142 -0.90293 H 1.46863 0.77408 0.84188 C -1.73816 -1.03193 0.00299 H -1.72057 -1.48311 -0.96708 H -1.36901 -1.72808 0.72687 H -2.74245 -0.75841 0.25097 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) -90.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 29.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 149.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 89.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -150.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -30.1111 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 176.9942 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -63.0058 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 56.9942 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -3.0058 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 116.9942 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -123.0058 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 105.8605 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -134.1395 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -14.1395 estimate D2E/DX2 ! ! D16 D(6,1,10,11) -74.1395 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 45.8605 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 165.8605 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.710843 0.421687 0.000000 2 6 0 -1.456058 2.038182 0.000000 3 1 0 -1.605380 2.362086 1.008806 4 1 0 -0.811979 2.727848 -0.504403 5 1 0 -2.398780 1.996324 -0.504403 6 6 0 1.061687 0.258813 -0.002989 7 1 0 1.324770 -0.776972 0.050287 8 1 0 1.457171 0.681424 -0.902929 9 1 0 1.468628 0.774078 0.841878 10 6 0 -1.738159 -1.031934 0.002989 11 1 0 -1.720566 -1.483111 -0.967078 12 1 0 -1.369009 -1.728082 0.726872 13 1 0 -2.742446 -0.758414 0.250970 --------------------------------------------------------------------- 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 3.544112 3.139773 3.904509 7 H 2.362844 3.957350 4.399797 4.142118 4.675861 8 H 2.362844 3.338110 3.982282 3.081513 4.093427 9 H 2.362844 3.295528 3.463980 3.291027 4.273547 10 C 1.780000 3.083050 3.542410 3.905281 3.140734 11 H 2.362844 3.661244 4.324687 4.332641 3.574983 12 H 2.362844 3.836752 4.106681 4.656355 4.055572 13 H 2.362844 3.088483 3.406575 4.056023 2.877025 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 3.073886 3.737167 3.774771 0.000000 11 H 3.421212 3.287512 3.845431 4.305599 1.070000 12 H 3.223156 2.935784 4.055770 3.784999 1.070000 13 H 3.945969 4.072206 4.587091 4.520050 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) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8623814796 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.074769066 A.U. after 10 cycles Convg = 0.7518D-08 -V/T = 1.9997 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -92.19342 -11.46164 -11.46155 -11.46134 -9.20846 Alpha occ. eigenvalues -- -6.89257 -6.89255 -6.89044 -1.33075 -1.18412 Alpha occ. eigenvalues -- -1.18369 -1.01408 -0.82741 -0.82522 -0.82435 Alpha occ. eigenvalues -- -0.78279 -0.78152 -0.77024 -0.73698 -0.73577 Alpha occ. eigenvalues -- -0.55955 Alpha virt. eigenvalues -- -0.04077 0.02565 0.02994 0.04921 0.10371 Alpha virt. eigenvalues -- 0.10689 0.11734 0.12319 0.13516 0.14779 Alpha virt. eigenvalues -- 0.19361 0.20262 0.34069 0.36908 0.37010 Alpha virt. eigenvalues -- 0.37512 0.49680 0.50129 0.57992 0.63393 Alpha virt. eigenvalues -- 0.64648 0.65480 0.67088 0.68434 0.70024 Alpha virt. eigenvalues -- 0.84435 0.86055 0.91494 0.92402 0.92737 Alpha virt. eigenvalues -- 0.94545 0.95126 0.95804 0.96216 0.97884 Alpha virt. eigenvalues -- 0.98033 1.02292 1.08264 1.08511 1.29367 Alpha virt. eigenvalues -- 1.30721 1.32960 1.47370 1.53668 1.54606 Alpha virt. eigenvalues -- 1.56666 1.75737 1.76468 2.11077 2.14390 Alpha virt. eigenvalues -- 2.14406 2.14457 2.19740 2.19938 2.20287 Alpha virt. eigenvalues -- 2.20403 2.21950 2.23529 2.23671 2.25799 Alpha virt. eigenvalues -- 2.42986 2.45997 2.47749 2.48417 2.49975 Alpha virt. eigenvalues -- 2.50376 2.75338 2.78380 2.78850 2.97284 Alpha virt. eigenvalues -- 2.98084 2.99080 2.99572 3.01393 3.02196 Alpha virt. eigenvalues -- 3.37449 3.40970 3.41347 3.61681 3.61745 Alpha virt. eigenvalues -- 3.62603 3.62713 3.63089 3.63269 4.14955 Alpha virt. eigenvalues -- 4.57557 4.66578 4.67113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.178383 0.250421 -0.058978 -0.037283 -0.036236 0.249909 2 C 0.250421 5.089119 0.404018 0.395185 0.395607 -0.024288 3 H -0.058978 0.404018 0.477661 -0.023031 -0.023060 0.000684 4 H -0.037283 0.395185 -0.023031 0.451263 -0.009618 -0.000574 5 H -0.036236 0.395607 -0.023060 -0.009618 0.449939 0.001013 6 C 0.249909 -0.024288 0.000684 -0.000574 0.001013 5.090532 7 H -0.029764 0.001073 -0.000018 -0.000003 -0.000019 0.392856 8 H -0.051972 0.000055 -0.000243 0.001122 0.000065 0.400972 9 H -0.050391 0.000218 0.000768 -0.000507 -0.000061 0.400724 10 C 0.251875 -0.023368 0.000711 0.001097 -0.000799 -0.023603 11 H -0.057456 0.000848 -0.000123 0.000025 0.000336 0.000534 12 H -0.044106 0.001047 0.000106 -0.000034 -0.000073 -0.000372 13 H -0.031762 -0.001022 0.000286 -0.000021 0.000058 0.001110 7 8 9 10 11 12 1 S -0.029764 -0.051972 -0.050391 0.251875 -0.057456 -0.044106 2 C 0.001073 0.000055 0.000218 -0.023368 0.000848 0.001047 3 H -0.000018 -0.000243 0.000768 0.000711 -0.000123 0.000106 4 H -0.000003 0.001122 -0.000507 0.001097 0.000025 -0.000034 5 H -0.000019 0.000065 -0.000061 -0.000799 0.000336 -0.000073 6 C 0.392856 0.400972 0.400724 -0.023603 0.000534 -0.000372 7 H 0.440512 -0.014554 -0.013367 -0.001097 0.000013 0.000442 8 H -0.014554 0.469910 -0.027693 0.000966 0.000287 -0.000142 9 H -0.013367 -0.027693 0.467262 0.000915 -0.000109 0.000237 10 C -0.001097 0.000966 0.000915 5.085940 0.403572 0.398118 11 H 0.000013 0.000287 -0.000109 0.403572 0.475818 -0.026717 12 H 0.000442 -0.000142 0.000237 0.398118 -0.026717 0.461000 13 H 0.000012 -0.000031 -0.000009 0.393576 -0.018321 -0.010767 13 1 S -0.031762 2 C -0.001022 3 H 0.000286 4 H -0.000021 5 H 0.000058 6 C 0.001110 7 H 0.000012 8 H -0.000031 9 H -0.000009 10 C 0.393576 11 H -0.018321 12 H -0.010767 13 H 0.444124 Mulliken atomic charges: 1 1 S 0.467360 2 C -0.488914 3 H 0.221218 4 H 0.222379 5 H 0.222850 6 C -0.489495 7 H 0.223916 8 H 0.221259 9 H 0.222012 10 C -0.487903 11 H 0.221292 12 H 0.221261 13 H 0.222767 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.467360 2 C 0.177533 6 C 0.177691 10 C 0.177417 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 540.7465 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4319 Y= 2.0104 Z= -0.0030 Tot= 3.9774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7493 YY= -20.5406 ZZ= -31.6623 XY= -1.5646 XZ= 0.0120 YZ= -0.2381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9014 YY= 3.1101 ZZ= -8.0116 XY= -1.5646 XZ= 0.0120 YZ= -0.2381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.9104 YYY= -25.6350 ZZZ= 0.1631 XYY= 9.0991 XXY= -9.5627 XXZ= -0.2903 XZZ= 23.1655 YZZ= -12.8196 YYZ= -0.1589 XYZ= -0.1525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.8398 YYYY= -243.7169 ZZZZ= -51.0719 XXXY= 22.7854 XXXZ= 1.3931 YYYX= 9.8435 YYYZ= -3.6270 ZZZX= -0.3060 ZZZY= 2.9891 XXYY= -82.1003 XXZZ= -64.3281 YYZZ= -50.5155 XXYZ= -1.0376 YYXZ= -0.1661 ZZXY= 10.8631 N-N= 1.858623814796D+02 E-N=-1.584062205579D+03 KE= 5.162248029827D+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 -0.002873405 -0.002319678 -0.000892451 2 6 -0.006198411 0.014871301 0.010172719 3 1 -0.000689565 0.002035565 0.006651423 4 1 0.006700824 0.001371261 -0.006615183 5 1 -0.005106226 -0.004286288 -0.006660140 6 6 0.016682120 0.008794216 -0.001089551 7 1 -0.003784484 -0.009351952 0.000693804 8 1 0.001129400 0.001273376 -0.007659013 9 1 0.000911981 0.002038004 0.007708084 10 6 -0.003640433 -0.018087158 -0.007031969 11 1 -0.000601777 -0.001722102 -0.006936155 12 1 0.003108943 -0.001770456 0.007881930 13 1 -0.005638967 0.007153911 0.003776501 ------------------------------------------------------------------- Cartesian Forces: Max 0.018087158 RMS 0.006801557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015685375 RMS 0.005604654 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=-6.74894515D-03 EMin= 6.34863041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03082507 RMS(Int)= 0.00093039 Iteration 2 RMS(Cart)= 0.00097586 RMS(Int)= 0.00051127 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00051127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01492 0.00000 0.05248 0.05248 3.41620 R2 3.36371 0.01462 0.00000 0.05144 0.05144 3.41515 R3 3.36371 0.01569 0.00000 0.05517 0.05517 3.41888 R4 2.02201 0.00698 0.00000 0.01842 0.01842 2.04043 R5 2.02201 0.00804 0.00000 0.02120 0.02120 2.04321 R6 2.02201 0.00781 0.00000 0.02059 0.02059 2.04260 R7 2.02201 0.00816 0.00000 0.02152 0.02152 2.04353 R8 2.02201 0.00736 0.00000 0.01942 0.01942 2.04143 R9 2.02201 0.00741 0.00000 0.01956 0.01956 2.04157 R10 2.02201 0.00700 0.00000 0.01848 0.01848 2.04049 R11 2.02201 0.00756 0.00000 0.01994 0.01994 2.04194 R12 2.02201 0.00800 0.00000 0.02110 0.02110 2.04310 A1 2.09440 -0.00200 0.00000 -0.00780 -0.00781 2.08659 A2 2.09440 0.00151 0.00000 0.00590 0.00590 2.10029 A3 2.09440 0.00049 0.00000 0.00191 0.00190 2.09630 A4 1.91063 0.00294 0.00000 0.02627 0.02645 1.93709 A5 1.91063 -0.00612 0.00000 -0.04128 -0.04199 1.86864 A6 1.91063 -0.00624 0.00000 -0.04149 -0.04220 1.86844 A7 1.91063 0.00321 0.00000 0.02741 0.02760 1.93823 A8 1.91063 0.00348 0.00000 0.03004 0.03022 1.94086 A9 1.91063 0.00273 0.00000 -0.00095 -0.00280 1.90783 A10 1.91063 -0.00909 0.00000 -0.06285 -0.06338 1.84726 A11 1.91063 0.00017 0.00000 0.00569 0.00536 1.91599 A12 1.91063 -0.00055 0.00000 0.00039 -0.00003 1.91060 A13 1.91063 0.00300 0.00000 0.01065 0.01021 1.92084 A14 1.91063 0.00297 0.00000 0.00854 0.00788 1.91851 A15 1.91063 0.00349 0.00000 0.03758 0.03733 1.94796 A16 1.91063 0.00206 0.00000 0.01997 0.01996 1.93059 A17 1.91063 -0.00304 0.00000 -0.01833 -0.01901 1.89163 A18 1.91063 -0.00834 0.00000 -0.05755 -0.05814 1.85249 A19 1.91063 0.00349 0.00000 0.03604 0.03592 1.94655 A20 1.91063 0.00317 0.00000 0.01915 0.01926 1.92989 A21 1.91063 0.00266 0.00000 0.00072 -0.00071 1.90992 D1 -1.57274 0.00013 0.00000 0.00464 0.00464 -1.56809 D2 0.52166 0.00212 0.00000 0.02903 0.02815 0.54981 D3 2.61605 -0.00210 0.00000 -0.02283 -0.02196 2.59410 D4 1.56886 0.00008 0.00000 0.00097 0.00097 1.56982 D5 -2.61993 0.00207 0.00000 0.02535 0.02448 -2.59545 D6 -0.52554 -0.00215 0.00000 -0.02650 -0.02563 -0.55117 D7 3.08913 -0.00018 0.00000 -0.00339 -0.00329 3.08585 D8 -1.09966 -0.00196 0.00000 -0.02535 -0.02526 -1.12492 D9 0.99474 0.00208 0.00000 0.02441 0.02423 1.01897 D10 -0.05246 -0.00013 0.00000 0.00029 0.00038 -0.05208 D11 2.04193 -0.00192 0.00000 -0.02167 -0.02159 2.02034 D12 -2.14686 0.00213 0.00000 0.02808 0.02790 -2.11896 D13 1.84761 -0.00118 0.00000 -0.01277 -0.01285 1.83476 D14 -2.34118 0.00249 0.00000 0.03237 0.03181 -2.30936 D15 -0.24678 -0.00122 0.00000 -0.01322 -0.01255 -0.25933 D16 -1.29398 -0.00123 0.00000 -0.01645 -0.01655 -1.31053 D17 0.80042 0.00244 0.00000 0.02869 0.02812 0.82853 D18 2.89481 -0.00127 0.00000 -0.01690 -0.01625 2.87856 Item Value Threshold Converged? Maximum Force 0.015685 0.000450 NO RMS Force 0.005605 0.000300 NO Maximum Displacement 0.077381 0.001800 NO RMS Displacement 0.030856 0.001200 NO Predicted change in Energy=-3.476272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.710450 0.422117 -0.001033 2 6 0 -1.470673 2.062161 0.018062 3 1 0 -1.629470 2.403034 1.030212 4 1 0 -0.805265 2.726564 -0.515636 5 1 0 -2.405216 1.984632 -0.519487 6 6 0 1.090730 0.274554 -0.005084 7 1 0 1.300155 -0.785363 0.040922 8 1 0 1.489623 0.691713 -0.918245 9 1 0 1.494388 0.767762 0.867249 10 6 0 -1.742812 -1.063589 -0.010278 11 1 0 -1.747772 -1.516993 -0.990238 12 1 0 -1.366798 -1.744483 0.739779 13 1 0 -2.737404 -0.740180 0.263777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.807774 0.000000 3 H 2.414973 1.079749 0.000000 4 H 2.363108 1.081218 1.781470 0.000000 5 H 2.362726 1.080898 1.782809 1.763610 0.000000 6 C 1.807219 3.123597 3.605794 3.141307 3.925635 7 H 2.345699 3.973210 4.441539 4.132333 4.660118 8 H 2.398808 3.393840 4.056334 3.093416 4.123156 9 H 2.394723 3.344873 3.529754 3.322300 4.314014 10 C 1.809193 3.137703 3.621180 3.936958 3.160653 11 H 2.411371 3.728779 4.411669 4.372795 3.593774 12 H 2.381964 3.875849 4.165963 4.677782 4.070671 13 H 2.351510 3.085141 3.419756 4.044621 2.854549 6 7 8 9 10 6 C 0.000000 7 H 1.081388 0.000000 8 H 1.080278 1.771342 0.000000 9 H 1.080351 1.769954 1.787120 0.000000 10 C 3.133626 3.056088 3.788683 3.821435 0.000000 11 H 3.498180 3.299762 3.919730 4.379722 1.079779 12 H 3.266616 2.919067 4.104052 3.809726 1.080550 13 H 3.969456 4.043957 4.616844 4.532784 1.081164 11 12 13 11 H 0.000000 12 H 1.786016 0.000000 13 H 1.776335 1.764586 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): 5.8351709 5.7880278 3.0766093 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.5183724052 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.078575188 A.U. after 11 cycles Convg = 0.2907D-08 -V/T = 2.0002 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 0.000848026 0.000746142 -0.000865413 2 6 -0.004616378 0.008148689 0.000456842 3 1 0.001017603 -0.002210526 -0.000618028 4 1 0.000076044 -0.001410996 -0.000161448 5 1 0.000805081 -0.000252387 -0.000004706 6 6 0.009108043 0.000169041 0.000235740 7 1 -0.000751174 0.000062503 0.000019947 8 1 -0.001828002 -0.000465629 0.000576375 9 1 -0.001678030 -0.000592250 -0.000484717 10 6 -0.004836166 -0.008817692 0.000305894 11 1 0.001162506 0.002278883 0.000526214 12 1 0.000000880 0.001464814 -0.000207870 13 1 0.000691568 0.000879409 0.000221172 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108043 RMS 0.002780104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005141407 RMS 0.001565153 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= -3.81D-03 DEPred=-3.48D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.7856D-01 Trust test= 1.09D+00 RLast= 1.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00634 0.00635 0.00635 0.00635 0.07381 Eigenvalues --- 0.07401 0.07463 0.07923 0.07923 0.07995 Eigenvalues --- 0.13561 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17291 0.23809 Eigenvalues --- 0.25000 0.25080 0.27758 0.27758 0.37181 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41275 RFO step: Lambda=-5.90036248D-04 EMin= 6.34173656D-03 Quartic linear search produced a step of 0.16112. Iteration 1 RMS(Cart)= 0.01072834 RMS(Int)= 0.00019488 Iteration 2 RMS(Cart)= 0.00016791 RMS(Int)= 0.00011326 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41620 0.00502 0.00846 0.01701 0.02547 3.44167 R2 3.41515 0.00490 0.00829 0.01661 0.02490 3.44005 R3 3.41888 0.00514 0.00889 0.01733 0.02622 3.44510 R4 2.04043 -0.00143 0.00297 -0.00582 -0.00285 2.03758 R5 2.04321 -0.00074 0.00342 -0.00389 -0.00048 2.04273 R6 2.04260 -0.00068 0.00332 -0.00364 -0.00033 2.04228 R7 2.04353 -0.00021 0.00347 -0.00225 0.00122 2.04474 R8 2.04143 -0.00134 0.00313 -0.00563 -0.00250 2.03893 R9 2.04157 -0.00129 0.00315 -0.00548 -0.00232 2.03924 R10 2.04049 -0.00144 0.00298 -0.00587 -0.00289 2.03760 R11 2.04194 -0.00107 0.00321 -0.00481 -0.00160 2.04034 R12 2.04310 -0.00032 0.00340 -0.00256 0.00083 2.04394 A1 2.08659 0.00057 -0.00126 0.00320 0.00180 2.08839 A2 2.10029 -0.00041 0.00095 -0.00238 -0.00156 2.09873 A3 2.09630 -0.00016 0.00031 -0.00091 -0.00074 2.09556 A4 1.93709 -0.00271 0.00426 -0.02161 -0.01739 1.91970 A5 1.86864 -0.00121 -0.00677 -0.00614 -0.01310 1.85554 A6 1.86844 0.00015 -0.00680 0.00476 -0.00218 1.86625 A7 1.93823 0.00174 0.00445 0.00944 0.01379 1.95202 A8 1.94086 0.00136 0.00487 0.00854 0.01341 1.95426 A9 1.90783 0.00054 -0.00045 0.00449 0.00370 1.91153 A10 1.84726 -0.00062 -0.01021 0.00008 -0.01029 1.83697 A11 1.91599 -0.00161 0.00086 -0.01199 -0.01124 1.90476 A12 1.91060 -0.00135 -0.00001 -0.00972 -0.00984 1.90076 A13 1.92084 0.00096 0.00165 0.00594 0.00744 1.92828 A14 1.91851 0.00085 0.00127 0.00543 0.00652 1.92503 A15 1.94796 0.00163 0.00601 0.00955 0.01549 1.96345 A16 1.93059 -0.00276 0.00322 -0.02146 -0.01834 1.91226 A17 1.89163 -0.00056 -0.00306 -0.00223 -0.00545 1.88618 A18 1.85249 -0.00105 -0.00937 -0.00365 -0.01322 1.83928 A19 1.94655 0.00184 0.00579 0.01153 0.01725 1.96381 A20 1.92989 0.00159 0.00310 0.00906 0.01202 1.94192 A21 1.90992 0.00077 -0.00011 0.00592 0.00551 1.91543 D1 -1.56809 0.00024 0.00075 0.02022 0.02093 -1.54716 D2 0.54981 0.00000 0.00454 0.01506 0.01950 0.56931 D3 2.59410 0.00009 -0.00354 0.01958 0.01620 2.61030 D4 1.56982 0.00006 0.00016 -0.00957 -0.00946 1.56036 D5 -2.59545 -0.00018 0.00394 -0.01473 -0.01089 -2.60635 D6 -0.55117 -0.00009 -0.00413 -0.01021 -0.01419 -0.56536 D7 3.08585 -0.00007 -0.00053 -0.01170 -0.01223 3.07361 D8 -1.12492 -0.00013 -0.00407 -0.01087 -0.01492 -1.13983 D9 1.01897 -0.00003 0.00390 -0.01316 -0.00931 1.00966 D10 -0.05208 0.00012 0.00006 0.01802 0.01810 -0.03398 D11 2.02034 0.00006 -0.00348 0.01885 0.01542 2.03576 D12 -2.11896 0.00015 0.00450 0.01657 0.02103 -2.09793 D13 1.83476 -0.00003 -0.00207 0.01611 0.01406 1.84882 D14 -2.30936 0.00013 0.00513 0.01536 0.02036 -2.28900 D15 -0.25933 0.00020 -0.00202 0.01924 0.01727 -0.24207 D16 -1.31053 -0.00021 -0.00267 -0.01384 -0.01645 -1.32698 D17 0.82853 -0.00005 0.00453 -0.01459 -0.01015 0.81839 D18 2.87856 0.00002 -0.00262 -0.01071 -0.01324 2.86532 Item Value Threshold Converged? Maximum Force 0.005141 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.031338 0.001800 NO RMS Displacement 0.010695 0.001200 NO Predicted change in Energy=-3.673113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.709660 0.422686 -0.017617 2 6 0 -1.478954 2.073138 0.016356 3 1 0 -1.621754 2.392339 1.036317 4 1 0 -0.810368 2.730918 -0.521052 5 1 0 -2.415240 1.994967 -0.517709 6 6 0 1.104625 0.274166 -0.005507 7 1 0 1.302896 -0.788529 0.040970 8 1 0 1.499811 0.692396 -0.918225 9 1 0 1.489805 0.765650 0.874596 10 6 0 -1.748783 -1.075225 -0.009895 11 1 0 -1.747231 -1.520809 -0.991769 12 1 0 -1.367753 -1.743248 0.747942 13 1 0 -2.738358 -0.736521 0.265592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821252 0.000000 3 H 2.412929 1.078240 0.000000 4 H 2.364641 1.080967 1.788401 0.000000 5 H 2.373008 1.080726 1.789559 1.765573 0.000000 6 C 1.820394 3.148278 3.606272 3.157311 3.951323 7 H 2.349650 3.991044 4.434210 4.143460 4.678089 8 H 2.401166 3.413639 4.056378 3.106484 4.145447 9 H 2.398189 3.355537 3.514836 3.331802 4.324247 10 C 1.823068 3.160014 3.624183 3.953306 3.182471 11 H 2.408879 3.742291 4.409263 4.379094 3.609938 12 H 2.389652 3.887465 4.153403 4.683929 4.083302 13 H 2.353632 3.089077 3.410365 4.044636 2.859894 6 7 8 9 10 6 C 0.000000 7 H 1.082032 0.000000 8 H 1.078954 1.775379 0.000000 9 H 1.079121 1.773511 1.794345 0.000000 10 C 3.156393 3.065539 3.808269 3.828786 0.000000 11 H 3.511087 3.302433 3.930263 4.380595 1.078250 12 H 3.278765 2.922955 4.114778 3.804766 1.079702 13 H 3.982901 4.047826 4.626586 4.528218 1.081606 11 12 13 11 H 0.000000 12 H 1.794458 0.000000 13 H 1.782806 1.767688 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): 5.7645351 5.7305585 3.0426611 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.6626841047 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.079067772 A.U. after 9 cycles Convg = 0.9281D-08 -V/T = 2.0002 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 0.000320389 0.000291882 -0.004494499 2 6 -0.000914752 0.002392920 0.000963881 3 1 0.000015546 -0.000116657 -0.000732980 4 1 -0.000342898 -0.000521417 0.000580337 5 1 0.000706789 -0.000361847 0.000562545 6 6 0.002403526 -0.000938701 0.001665552 7 1 -0.000046944 0.000853778 -0.000113393 8 1 -0.000762598 -0.000029671 0.000605866 9 1 -0.000141824 -0.000247505 -0.000685758 10 6 -0.002057089 -0.001851882 0.002118874 11 1 0.000412030 0.000641775 0.000643614 12 1 -0.000227396 0.000361461 -0.000688662 13 1 0.000635222 -0.000474135 -0.000425379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004494499 RMS 0.001202501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001799042 RMS 0.000621714 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= -4.93D-04 DEPred=-3.67D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 9.46D-02 DXNew= 8.4853D-01 2.8387D-01 Trust test= 1.34D+00 RLast= 9.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00635 0.00635 0.00636 0.07530 Eigenvalues --- 0.07555 0.07713 0.07979 0.08044 0.08304 Eigenvalues --- 0.13040 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16962 0.18413 0.21680 Eigenvalues --- 0.24988 0.25083 0.27758 0.27779 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37405 0.41707 RFO step: Lambda=-8.14529605D-04 EMin= 4.31024585D-03 Quartic linear search produced a step of 0.53593. Iteration 1 RMS(Cart)= 0.04236807 RMS(Int)= 0.00228708 Iteration 2 RMS(Cart)= 0.00302373 RMS(Int)= 0.00127529 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00127528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44167 0.00151 0.01365 0.02593 0.03958 3.48125 R2 3.44005 0.00149 0.01334 0.02539 0.03874 3.47878 R3 3.44510 0.00180 0.01405 0.02807 0.04212 3.48722 R4 2.03758 -0.00073 -0.00153 -0.00202 -0.00355 2.03403 R5 2.04273 -0.00082 -0.00025 -0.00092 -0.00117 2.04156 R6 2.04228 -0.00086 -0.00017 -0.00110 -0.00127 2.04100 R7 2.04474 -0.00085 0.00065 -0.00022 0.00044 2.04518 R8 2.03893 -0.00080 -0.00134 -0.00202 -0.00336 2.03556 R9 2.03924 -0.00072 -0.00125 -0.00161 -0.00286 2.03639 R10 2.03760 -0.00085 -0.00155 -0.00250 -0.00404 2.03355 R11 2.04034 -0.00079 -0.00086 -0.00148 -0.00233 2.03801 R12 2.04394 -0.00084 0.00045 -0.00039 0.00006 2.04399 A1 2.08839 0.00007 0.00097 -0.00124 -0.00554 2.08285 A2 2.09873 -0.00011 -0.00084 -0.00227 -0.00830 2.09042 A3 2.09556 0.00002 -0.00040 -0.00157 -0.00719 2.08837 A4 1.91970 0.00026 -0.00932 -0.00312 -0.01258 1.90711 A5 1.85554 -0.00006 -0.00702 -0.01125 -0.01846 1.83708 A6 1.86625 -0.00060 -0.00117 -0.01161 -0.01292 1.85334 A7 1.95202 -0.00006 0.00739 0.00944 0.01662 1.96864 A8 1.95426 0.00005 0.00719 0.00924 0.01633 1.97059 A9 1.91153 0.00037 0.00198 0.00528 0.00705 1.91858 A10 1.83697 0.00033 -0.00551 -0.00852 -0.01421 1.82276 A11 1.90476 -0.00092 -0.00602 -0.01398 -0.02015 1.88460 A12 1.90076 0.00028 -0.00527 -0.00221 -0.00759 1.89317 A13 1.92828 0.00021 0.00399 0.00632 0.01005 1.93833 A14 1.92503 0.00001 0.00349 0.00603 0.00939 1.93442 A15 1.96345 0.00009 0.00830 0.01064 0.01884 1.98229 A16 1.91226 -0.00095 -0.00983 -0.01609 -0.02613 1.88613 A17 1.88618 0.00022 -0.00292 -0.00290 -0.00593 1.88025 A18 1.83928 0.00057 -0.00708 -0.00703 -0.01433 1.82495 A19 1.96381 0.00009 0.00925 0.01103 0.02015 1.98395 A20 1.94192 0.00007 0.00644 0.00805 0.01415 1.95607 A21 1.91543 0.00002 0.00295 0.00525 0.00808 1.92351 D1 -1.54716 0.00032 0.01122 0.08668 0.09776 -1.44941 D2 0.56931 0.00036 0.01045 0.08950 0.09983 0.66914 D3 2.61030 0.00048 0.00868 0.08445 0.09309 2.70339 D4 1.56036 -0.00046 -0.00507 -0.08535 -0.09036 1.47000 D5 -2.60635 -0.00042 -0.00584 -0.08254 -0.08828 -2.69463 D6 -0.56536 -0.00030 -0.00761 -0.08758 -0.09503 -0.66039 D7 3.07361 -0.00023 -0.00656 -0.07362 -0.08020 2.99342 D8 -1.13983 -0.00026 -0.00800 -0.07784 -0.08573 -1.22557 D9 1.00966 -0.00055 -0.00499 -0.07500 -0.07996 0.92970 D10 -0.03398 0.00055 0.00970 0.09811 0.10772 0.07374 D11 2.03576 0.00052 0.00826 0.09389 0.10219 2.13794 D12 -2.09793 0.00023 0.01127 0.09673 0.10795 -1.98998 D13 1.84882 0.00053 0.00753 0.09655 0.10398 1.95280 D14 -2.28900 0.00019 0.01091 0.09829 0.10900 -2.18000 D15 -0.24207 0.00061 0.00925 0.09940 0.10835 -0.13372 D16 -1.32698 -0.00025 -0.00882 -0.07619 -0.08470 -1.41168 D17 0.81839 -0.00059 -0.00544 -0.07444 -0.07968 0.73871 D18 2.86532 -0.00017 -0.00710 -0.07334 -0.08033 2.78499 Item Value Threshold Converged? Maximum Force 0.001799 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.195002 0.001800 NO RMS Displacement 0.042206 0.001200 NO Predicted change in Energy=-4.918246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.708826 0.423809 -0.120807 2 6 0 -1.487664 2.087849 0.013631 3 1 0 -1.596734 2.346083 1.052850 4 1 0 -0.824270 2.755885 -0.516260 5 1 0 -2.433049 2.020567 -0.504284 6 6 0 1.122535 0.273418 -0.009541 7 1 0 1.303320 -0.792573 0.038145 8 1 0 1.546010 0.698167 -0.904283 9 1 0 1.450613 0.758643 0.894984 10 6 0 -1.757682 -1.090461 -0.010230 11 1 0 -1.762304 -1.564511 -0.976289 12 1 0 -1.356280 -1.711401 0.774882 13 1 0 -2.736632 -0.723548 0.267201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.842197 0.000000 3 H 2.420948 1.076362 0.000000 4 H 2.368182 1.080347 1.796314 0.000000 5 H 2.381099 1.080053 1.797233 1.768899 0.000000 6 C 1.840892 3.178968 3.580369 3.195224 3.992428 7 H 2.356604 4.010863 4.392163 4.174392 4.708337 8 H 2.402788 3.460775 4.052510 3.162750 4.212084 9 H 2.409798 3.343209 3.439653 3.340012 4.316623 10 C 1.845356 3.189848 3.600816 3.990200 3.221600 11 H 2.407297 3.794087 4.408804 4.444924 3.677699 12 H 2.404283 3.876991 4.074096 4.680462 4.089411 13 H 2.361986 3.086773 3.367380 4.046899 2.866622 6 7 8 9 10 6 C 0.000000 7 H 1.082263 0.000000 8 H 1.077175 1.780273 0.000000 9 H 1.077610 1.778240 1.802809 0.000000 10 C 3.186820 3.075843 3.861722 3.812054 0.000000 11 H 3.554558 3.320092 4.008719 4.384237 1.076111 12 H 3.270987 2.908694 4.129031 3.740881 1.078467 13 H 3.995460 4.047029 4.662046 4.485981 1.081635 11 12 13 11 H 0.000000 12 H 1.803616 0.000000 13 H 1.789637 1.771712 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): 5.6637912 5.6369579 2.9992713 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.3759004197 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.081050447 A.U. after 10 cycles Convg = 0.5788D-08 -V/T = 2.0003 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 -0.000282597 0.000695111 -0.023422185 2 6 0.003998884 -0.006828844 0.005913793 3 1 -0.001444763 0.003051080 -0.000431942 4 1 -0.000304305 0.000017917 0.001242920 5 1 0.000376464 -0.000557782 0.001031396 6 6 -0.007785276 -0.002322980 0.008303885 7 1 0.001247446 0.001482099 -0.000300257 8 1 -0.000498780 0.000850490 0.000345131 9 1 0.002658049 -0.000072268 -0.000712247 10 6 0.002716800 0.008090507 0.009984075 11 1 0.000579362 -0.000202726 0.000110830 12 1 -0.001336589 -0.001906707 -0.001029605 13 1 0.000075305 -0.002295897 -0.001035795 ------------------------------------------------------------------- Cartesian Forces: Max 0.023422185 RMS 0.005050284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005110485 RMS 0.002173150 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= -1.98D-03 DEPred=-4.92D-04 R= 4.03D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 8.4853D-01 1.2390D+00 Trust test= 4.03D+00 RLast= 4.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06782 0.00603 0.00635 0.00635 0.00760 Eigenvalues --- 0.07690 0.07701 0.07806 0.08092 0.08196 Eigenvalues --- 0.08245 0.14533 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.16613 0.21099 Eigenvalues --- 0.24409 0.24537 0.27749 0.27760 0.37163 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37905 RFO step: Lambda=-7.06545563D-02 EMin=-6.78173985D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 8.48D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.17D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06034561 RMS(Int)= 0.00447446 Iteration 2 RMS(Cart)= 0.00567162 RMS(Int)= 0.00224220 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00224219 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00224219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48125 -0.00444 0.00000 -0.16992 -0.16992 3.31132 R2 3.47878 -0.00389 0.00000 -0.15997 -0.15997 3.31881 R3 3.48722 -0.00370 0.00000 -0.16685 -0.16685 3.32037 R4 2.03403 0.00046 0.00000 0.03899 0.03899 2.07302 R5 2.04156 -0.00079 0.00000 0.01773 0.01773 2.05929 R6 2.04100 -0.00079 0.00000 0.01733 0.01733 2.05833 R7 2.04518 -0.00126 0.00000 0.00558 0.00558 2.05076 R8 2.03556 -0.00015 0.00000 0.03255 0.03255 2.06811 R9 2.03639 0.00018 0.00000 0.03412 0.03412 2.07051 R10 2.03355 -0.00001 0.00000 0.03589 0.03589 2.06944 R11 2.03801 -0.00015 0.00000 0.02848 0.02848 2.06648 R12 2.04399 -0.00111 0.00000 0.00850 0.00850 2.05250 A1 2.08285 -0.00041 0.00000 -0.02843 -0.03348 2.04937 A2 2.09042 -0.00023 0.00000 -0.00057 -0.00662 2.08381 A3 2.08837 -0.00020 0.00000 -0.00846 -0.01420 2.07417 A4 1.90711 0.00511 0.00000 0.17696 0.17395 2.08107 A5 1.83708 0.00008 0.00000 0.03292 0.02971 1.86679 A6 1.85334 -0.00149 0.00000 -0.02484 -0.02521 1.82812 A7 1.96864 -0.00207 0.00000 -0.07995 -0.08502 1.88362 A8 1.97059 -0.00174 0.00000 -0.07141 -0.07202 1.89857 A9 1.91858 0.00038 0.00000 -0.01886 -0.01884 1.89974 A10 1.82276 0.00213 0.00000 0.04553 0.04304 1.86581 A11 1.88460 -0.00209 0.00000 0.02545 0.02420 1.90880 A12 1.89317 0.00403 0.00000 0.11362 0.11086 2.00403 A13 1.93833 -0.00044 0.00000 -0.04058 -0.04126 1.89707 A14 1.93442 -0.00149 0.00000 -0.04462 -0.04849 1.88594 A15 1.98229 -0.00167 0.00000 -0.08116 -0.08276 1.89953 A16 1.88613 -0.00168 0.00000 0.06781 0.06528 1.95141 A17 1.88025 0.00350 0.00000 0.08014 0.07697 1.95722 A18 1.82495 0.00320 0.00000 0.07451 0.07105 1.89600 A19 1.98395 -0.00175 0.00000 -0.08971 -0.09190 1.89206 A20 1.95607 -0.00118 0.00000 -0.06656 -0.06919 1.88687 A21 1.92351 -0.00144 0.00000 -0.04190 -0.04587 1.87764 D1 -1.44941 0.00201 0.00000 0.08728 0.08520 -1.36420 D2 0.66914 0.00232 0.00000 0.10571 0.10716 0.77630 D3 2.70339 0.00212 0.00000 0.08830 0.08763 2.79101 D4 1.47000 -0.00232 0.00000 -0.10425 -0.10546 1.36454 D5 -2.69463 -0.00201 0.00000 -0.08582 -0.08351 -2.77814 D6 -0.66039 -0.00221 0.00000 -0.10323 -0.10304 -0.76343 D7 2.99342 -0.00139 0.00000 -0.07437 -0.07228 2.92114 D8 -1.22557 -0.00180 0.00000 -0.08609 -0.08557 -1.31113 D9 0.92970 -0.00267 0.00000 -0.09998 -0.10005 0.82965 D10 0.07374 0.00294 0.00000 0.11591 0.11630 0.19005 D11 2.13794 0.00253 0.00000 0.10419 0.10302 2.24096 D12 -1.98998 0.00166 0.00000 0.09030 0.08854 -1.90144 D13 1.95280 0.00255 0.00000 0.10937 0.11016 2.06296 D14 -2.18000 0.00154 0.00000 0.08933 0.08914 -2.09086 D15 -0.13372 0.00306 0.00000 0.11472 0.11582 -0.01790 D16 -1.41168 -0.00182 0.00000 -0.08531 -0.08565 -1.49733 D17 0.73871 -0.00284 0.00000 -0.10535 -0.10667 0.63203 D18 2.78499 -0.00131 0.00000 -0.07996 -0.07999 2.70500 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.002173 0.000300 NO Maximum Displacement 0.187223 0.001800 NO RMS Displacement 0.063347 0.001200 NO Predicted change in Energy=-2.058355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.715481 0.423801 -0.212919 2 6 0 -1.433184 2.004182 0.027440 3 1 0 -1.597008 2.368460 1.049136 4 1 0 -0.796960 2.723821 -0.487199 5 1 0 -2.393044 1.953558 -0.484920 6 6 0 1.023461 0.285819 -0.009416 7 1 0 1.253432 -0.774023 0.029865 8 1 0 1.526246 0.721887 -0.878186 9 1 0 1.418719 0.753002 0.899426 10 6 0 -1.708251 -1.012804 -0.018390 11 1 0 -1.777375 -1.588402 -0.947453 12 1 0 -1.330397 -1.671419 0.768549 13 1 0 -2.711122 -0.705953 0.264066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.752277 0.000000 3 H 2.480237 1.096996 0.000000 4 H 2.317749 1.089731 1.768243 0.000000 5 H 2.286561 1.089223 1.777399 1.772229 0.000000 6 C 1.756238 2.998206 3.510668 3.079946 3.831444 7 H 2.317400 3.864756 4.363385 4.087344 4.582738 8 H 2.357281 3.350025 4.022498 3.091585 4.127046 9 H 2.429094 3.234063 3.424431 3.273544 4.229337 10 C 1.757062 3.029846 3.547525 3.874609 3.079917 11 H 2.390841 3.738388 4.435725 4.446157 3.624702 12 H 2.394023 3.750980 4.058378 4.602129 3.980058 13 H 2.342315 3.005652 3.362975 3.998970 2.781213 6 7 8 9 10 6 C 0.000000 7 H 1.085216 0.000000 8 H 1.094399 1.771082 0.000000 9 H 1.095665 1.765011 1.781133 0.000000 10 C 3.024690 2.971685 3.769664 3.706535 0.000000 11 H 3.498186 3.286968 4.031891 4.371288 1.095102 12 H 3.158585 2.833222 4.074317 3.667777 1.093536 13 H 3.873695 3.972049 4.615057 4.425813 1.086135 11 12 13 11 H 0.000000 12 H 1.775203 0.000000 13 H 1.765893 1.758701 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): 6.1527742 6.0122788 3.2619503 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.0619015283 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.079460880 A.U. after 11 cycles Convg = 0.5958D-08 -V/T = 2.0001 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 0.004764414 0.004466477 -0.044776410 2 6 -0.020977779 0.034266722 0.015375955 3 1 0.005484426 -0.013282227 -0.005949634 4 1 -0.002761772 -0.006752718 -0.000432183 5 1 0.005339932 0.002859405 0.001274721 6 6 0.038986845 0.000288269 0.015371976 7 1 -0.001257717 0.001632366 -0.001329270 8 1 -0.008815835 -0.003772565 0.006123543 9 1 -0.009453376 -0.004003125 -0.005767397 10 6 -0.019104412 -0.038296350 0.019159694 11 1 0.005874098 0.012147349 0.005168540 12 1 -0.001652637 0.007902009 -0.003864213 13 1 0.003573815 0.002544389 -0.000355323 ------------------------------------------------------------------- Cartesian Forces: Max 0.044776410 RMS 0.014995131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022112982 RMS 0.007923553 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. Eigenvalues --- 0.00348 0.00635 0.00636 0.00644 0.06427 Eigenvalues --- 0.06880 0.07094 0.07368 0.07680 0.08083 Eigenvalues --- 0.13062 0.15386 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16399 0.18151 0.22983 Eigenvalues --- 0.23369 0.25677 0.27755 0.27782 0.37221 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37568 0.41321 RFO step: Lambda=-1.23117452D-02 EMin= 3.48430217D-03 Quartic linear search produced a step of -0.55811. Iteration 1 RMS(Cart)= 0.06106720 RMS(Int)= 0.00607283 Iteration 2 RMS(Cart)= 0.00785436 RMS(Int)= 0.00225942 Iteration 3 RMS(Cart)= 0.00002299 RMS(Int)= 0.00225935 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00225935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31132 0.02211 0.09484 -0.03574 0.05910 3.37042 R2 3.31881 0.02140 0.08928 -0.02927 0.06001 3.37882 R3 3.32037 0.02145 0.09312 -0.02786 0.06527 3.38563 R4 2.07302 -0.01077 -0.02176 -0.00777 -0.02953 2.04349 R5 2.05929 -0.00587 -0.00990 -0.01603 -0.02593 2.03337 R6 2.05833 -0.00544 -0.00967 -0.01529 -0.02497 2.03337 R7 2.05076 -0.00191 -0.00311 -0.01697 -0.02009 2.03067 R8 2.06811 -0.01041 -0.01817 -0.01356 -0.03173 2.03639 R9 2.07051 -0.00990 -0.01904 -0.01007 -0.02911 2.04139 R10 2.06944 -0.01114 -0.02003 -0.01248 -0.03251 2.03694 R11 2.06648 -0.00811 -0.01589 -0.01158 -0.02747 2.03902 R12 2.05250 -0.00267 -0.00475 -0.01614 -0.02088 2.03161 A1 2.04937 0.00363 0.01869 -0.03781 -0.02917 2.02020 A2 2.08381 -0.00378 0.00369 -0.05157 -0.05507 2.02873 A3 2.07417 -0.00322 0.00792 -0.04846 -0.04850 2.02567 A4 2.08107 -0.01634 -0.09709 0.03388 -0.06239 2.01867 A5 1.86679 -0.00206 -0.01658 -0.00692 -0.02265 1.84414 A6 1.82812 0.00666 0.01407 -0.00238 0.01186 1.83999 A7 1.88362 0.00857 0.04745 -0.02102 0.02785 1.91147 A8 1.89857 0.00468 0.04020 -0.01664 0.02380 1.92237 A9 1.89974 -0.00100 0.01051 0.01391 0.02450 1.92424 A10 1.86581 0.00072 -0.02402 0.05102 0.02835 1.89416 A11 1.90880 -0.00465 -0.01350 -0.06785 -0.08140 1.82739 A12 2.00403 -0.00751 -0.06187 0.04888 -0.01231 1.99173 A13 1.89707 0.00198 0.02303 -0.00079 0.02292 1.91999 A14 1.88594 0.00336 0.02706 -0.01080 0.01814 1.90408 A15 1.89953 0.00650 0.04619 -0.02024 0.02530 1.92483 A16 1.95141 -0.01180 -0.03643 -0.08927 -0.12518 1.82623 A17 1.95722 -0.00111 -0.04296 0.06351 0.02136 1.97858 A18 1.89600 -0.00249 -0.03965 0.05882 0.02011 1.91611 A19 1.89206 0.00737 0.05129 -0.01759 0.03408 1.92614 A20 1.88687 0.00630 0.03862 -0.00918 0.03012 1.91699 A21 1.87764 0.00254 0.02560 -0.00574 0.02104 1.89868 D1 -1.36420 0.00567 -0.04755 0.19121 0.14389 -1.22031 D2 0.77630 0.00373 -0.05981 0.18121 0.12065 0.89695 D3 2.79101 0.00478 -0.04891 0.19285 0.14378 2.93480 D4 1.36454 -0.00377 0.05886 -0.17648 -0.11693 1.24762 D5 -2.77814 -0.00572 0.04661 -0.18648 -0.14017 -2.91830 D6 -0.76343 -0.00467 0.05751 -0.17484 -0.11703 -0.88046 D7 2.92114 -0.00413 0.04034 -0.13721 -0.09773 2.82341 D8 -1.31113 -0.00383 0.04776 -0.14552 -0.09874 -1.40987 D9 0.82965 -0.00425 0.05584 -0.18976 -0.13335 0.69630 D10 0.19005 0.00541 -0.06491 0.22916 0.16424 0.35428 D11 2.24096 0.00571 -0.05750 0.22085 0.16322 2.40418 D12 -1.90144 0.00529 -0.04941 0.17661 0.12861 -1.77283 D13 2.06296 0.00404 -0.06148 0.21200 0.14836 2.21132 D14 -2.09086 0.00421 -0.04975 0.17007 0.11861 -1.97226 D15 -0.01790 0.00506 -0.06464 0.23977 0.17294 0.15504 D16 -1.49733 -0.00393 0.04780 -0.15842 -0.10872 -1.60606 D17 0.63203 -0.00376 0.05954 -0.20034 -0.13848 0.49355 D18 2.70500 -0.00291 0.04464 -0.13065 -0.08415 2.62085 Item Value Threshold Converged? Maximum Force 0.022113 0.000450 NO RMS Force 0.007924 0.000300 NO Maximum Displacement 0.281597 0.001800 NO RMS Displacement 0.064141 0.001200 NO Predicted change in Energy=-1.141194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.713951 0.423946 -0.361934 2 6 0 -1.440958 2.010774 0.004798 3 1 0 -1.531363 2.253036 1.054794 4 1 0 -0.811729 2.737332 -0.478921 5 1 0 -2.412884 1.993759 -0.456582 6 6 0 1.032032 0.269260 -0.009037 7 1 0 1.279189 -0.775354 0.040287 8 1 0 1.523080 0.724857 -0.853163 9 1 0 1.341231 0.749261 0.907999 10 6 0 -1.721058 -1.012105 0.003200 11 1 0 -1.740914 -1.572083 -0.917615 12 1 0 -1.326609 -1.619146 0.803295 13 1 0 -2.717032 -0.701610 0.262880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.783551 0.000000 3 H 2.453741 1.081367 0.000000 4 H 2.318404 1.076011 1.762015 0.000000 5 H 2.315090 1.076012 1.768774 1.765531 0.000000 6 C 1.787994 3.024689 3.411466 3.116348 3.878356 7 H 2.360659 3.893966 4.254359 4.120737 4.641796 8 H 2.310013 3.342933 3.912192 3.105068 4.154419 9 H 2.437690 3.185556 3.245718 3.242100 4.183807 10 C 1.791600 3.035829 3.435546 3.888135 3.118531 11 H 2.312481 3.711830 4.308809 4.430225 3.657775 12 H 2.430501 3.718467 3.885739 4.570348 3.977482 13 H 2.381092 3.008654 3.280681 4.000846 2.806269 6 7 8 9 10 6 C 0.000000 7 H 1.074587 0.000000 8 H 1.077610 1.763056 0.000000 9 H 1.080259 1.755341 1.770693 0.000000 10 C 3.036700 3.009802 3.778203 3.646736 0.000000 11 H 3.450404 3.267014 3.991709 4.268621 1.077900 12 H 3.128762 2.843299 4.044617 3.568989 1.079001 13 H 3.882268 4.003095 4.610738 4.357832 1.075084 11 12 13 11 H 0.000000 12 H 1.770705 0.000000 13 H 1.761845 1.751342 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): 5.9869364 5.9307848 3.2579275 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8348418638 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.097364900 A.U. after 10 cycles Convg = 0.9943D-08 -V/T = 2.0000 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 -0.001919010 -0.000835937 -0.042735375 2 6 -0.002440470 0.007331853 0.020961382 3 1 0.001398604 -0.004208478 0.000859344 4 1 0.001117725 0.001896976 -0.003875067 5 1 -0.002246388 0.000938153 -0.003108404 6 6 0.009979250 0.007033124 0.014026176 7 1 -0.001521905 -0.005594618 -0.002016496 8 1 0.002269864 -0.000388709 -0.000437382 9 1 -0.003754012 0.000201661 0.001869702 10 6 -0.001132530 -0.012031591 0.011495439 11 1 -0.000956719 -0.001565385 0.000406858 12 1 0.002616246 0.002342606 0.002365253 13 1 -0.003410655 0.004880345 0.000188571 ------------------------------------------------------------------- Cartesian Forces: Max 0.042735375 RMS 0.008954822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009676266 RMS 0.004781374 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 4 6 DE= -1.63D-02 DEPred=-1.14D-02 R= 1.43D+00 SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0755D+00 Trust test= 1.43D+00 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.34680 0.00173 0.00634 0.00635 0.00646 Eigenvalues --- 0.06950 0.07038 0.07613 0.07894 0.07964 Eigenvalues --- 0.08184 0.13138 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.17854 0.20429 Eigenvalues --- 0.20681 0.22472 0.27749 0.27758 0.36120 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.39155 RFO step: Lambda=-3.49587405D-01 EMin=-3.46799523D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.87D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.76D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12479643 RMS(Int)= 0.01414732 Iteration 2 RMS(Cart)= 0.01367335 RMS(Int)= 0.00423927 Iteration 3 RMS(Cart)= 0.00013432 RMS(Int)= 0.00423834 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00423834 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00423834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37042 0.00924 0.00000 0.18367 0.18367 3.55409 R2 3.37882 0.00935 0.00000 0.17720 0.17720 3.55602 R3 3.38563 0.00968 0.00000 0.18062 0.18062 3.56625 R4 2.04349 -0.00023 0.00000 -0.01725 -0.01725 2.02624 R5 2.03337 0.00368 0.00000 0.04020 0.04020 2.07357 R6 2.03337 0.00335 0.00000 0.03658 0.03658 2.06995 R7 2.03067 0.00500 0.00000 0.05975 0.05975 2.09042 R8 2.03639 0.00121 0.00000 0.00662 0.00662 2.04300 R9 2.04139 0.00060 0.00000 -0.00483 -0.00483 2.03656 R10 2.03694 0.00048 0.00000 -0.00283 -0.00283 2.03411 R11 2.03902 0.00139 0.00000 0.00719 0.00719 2.04621 R12 2.03161 0.00461 0.00000 0.05390 0.05390 2.08551 A1 2.02020 -0.00280 0.00000 -0.02819 -0.03079 1.98941 A2 2.02873 -0.00222 0.00000 -0.02582 -0.02850 2.00024 A3 2.02567 -0.00222 0.00000 -0.02204 -0.02484 2.00083 A4 2.01867 -0.00627 0.00000 -0.20411 -0.20515 1.81352 A5 1.84414 0.00022 0.00000 0.00339 0.00202 1.84616 A6 1.83999 0.00136 0.00000 0.04732 0.04729 1.88728 A7 1.91147 0.00339 0.00000 0.09506 0.09217 2.00364 A8 1.92237 0.00252 0.00000 0.07637 0.07674 1.99911 A9 1.92424 -0.00141 0.00000 -0.02150 -0.02196 1.90228 A10 1.89416 -0.00438 0.00000 -0.09969 -0.10358 1.79058 A11 1.82739 0.00465 0.00000 0.09944 0.10160 1.92900 A12 1.99173 -0.00532 0.00000 -0.16043 -0.16318 1.82854 A13 1.91999 -0.00023 0.00000 0.01094 0.01264 1.93263 A14 1.90408 0.00369 0.00000 0.08619 0.07391 1.97799 A15 1.92483 0.00154 0.00000 0.06304 0.06626 1.99109 A16 1.82623 0.00475 0.00000 0.09024 0.09200 1.91823 A17 1.97858 -0.00510 0.00000 -0.14432 -0.14834 1.83024 A18 1.91611 -0.00526 0.00000 -0.13237 -0.13708 1.77903 A19 1.92614 0.00131 0.00000 0.06256 0.06478 1.99092 A20 1.91699 0.00077 0.00000 0.04050 0.04239 1.95938 A21 1.89868 0.00355 0.00000 0.08470 0.06973 1.96841 D1 -1.22031 0.00535 0.00000 0.06005 0.05828 -1.16203 D2 0.89695 0.00593 0.00000 0.05674 0.05749 0.95444 D3 2.93480 0.00505 0.00000 0.05536 0.05539 2.99019 D4 1.24762 -0.00561 0.00000 -0.05445 -0.05556 1.19206 D5 -2.91830 -0.00503 0.00000 -0.05776 -0.05636 -2.97466 D6 -0.88046 -0.00591 0.00000 -0.05914 -0.05845 -0.93891 D7 2.82341 -0.00539 0.00000 -0.07584 -0.06933 2.75407 D8 -1.40987 -0.00533 0.00000 -0.05894 -0.05811 -1.46798 D9 0.69630 -0.00333 0.00000 -0.00537 -0.01202 0.68428 D10 0.35428 0.00555 0.00000 0.03993 0.04598 0.40026 D11 2.40418 0.00561 0.00000 0.05683 0.05721 2.46139 D12 -1.77283 0.00762 0.00000 0.11040 0.10330 -1.66953 D13 2.21132 0.00593 0.00000 0.05976 0.05970 2.27102 D14 -1.97226 0.00781 0.00000 0.11509 0.10720 -1.86506 D15 0.15504 0.00500 0.00000 0.02752 0.03496 0.19001 D16 -1.60606 -0.00529 0.00000 -0.05750 -0.05722 -1.66328 D17 0.49355 -0.00341 0.00000 -0.00217 -0.00973 0.48382 D18 2.62085 -0.00622 0.00000 -0.08974 -0.08196 2.53889 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.004781 0.000300 NO Maximum Displacement 0.381672 0.001800 NO RMS Displacement 0.126321 0.001200 NO Predicted change in Energy=-8.052654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.711285 0.421801 -0.469041 2 6 0 -1.484380 2.071968 -0.003774 3 1 0 -1.461137 2.074328 1.068211 4 1 0 -0.859874 2.838674 -0.479369 5 1 0 -2.489596 2.111753 -0.437125 6 6 0 1.112754 0.280374 -0.028670 7 1 0 1.265178 -0.814238 0.019028 8 1 0 1.725052 0.718581 -0.804471 9 1 0 1.202539 0.765941 0.929249 10 6 0 -1.749333 -1.087761 -0.016134 11 1 0 -1.839478 -1.739536 -0.868019 12 1 0 -1.238482 -1.532925 0.828454 13 1 0 -2.712922 -0.627033 0.261661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.880745 0.000000 3 H 2.378291 1.072240 0.000000 4 H 2.421459 1.097286 1.827771 0.000000 5 H 2.453435 1.095370 1.823504 1.784991 0.000000 6 C 1.881767 3.155239 3.323602 3.261792 4.061736 7 H 2.381682 3.986323 4.108211 4.255351 4.782031 8 H 2.477162 3.573965 3.936596 3.358918 4.454113 9 H 2.395072 3.129820 2.970919 3.245608 4.160534 10 C 1.887179 3.170842 3.355245 4.052483 3.310908 11 H 2.470502 3.924357 4.293913 4.697944 3.929471 12 H 2.404658 3.707873 3.622062 4.578714 4.055940 13 H 2.374980 2.977310 3.084614 3.999255 2.835334 6 7 8 9 10 6 C 0.000000 7 H 1.106203 0.000000 8 H 1.081111 1.799770 0.000000 9 H 1.077703 1.824663 1.811366 0.000000 10 C 3.172301 3.027098 3.994459 3.611580 0.000000 11 H 3.674264 3.358856 4.330387 4.331450 1.076404 12 H 3.090473 2.727635 4.064266 3.354628 1.082805 13 H 3.942521 3.989886 4.758459 4.209143 1.103605 11 12 13 11 H 0.000000 12 H 1.811603 0.000000 13 H 1.810178 1.820952 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): 5.5226276 5.4849813 3.0405517 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.3988939557 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.092423217 A.U. after 11 cycles Convg = 0.6190D-08 -V/T = 2.0008 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 0.000646860 0.001574970 -0.050412253 2 6 0.010912046 -0.017706024 -0.001528882 3 1 -0.005957183 0.013947945 0.003938610 4 1 -0.004011255 -0.009915960 0.008341042 5 1 0.009942385 -0.005764315 0.006024207 6 6 -0.026869842 -0.017867486 0.013609786 7 1 0.002217317 0.018466924 0.002494313 8 1 -0.007972013 0.002335896 -0.000758417 9 1 0.011041613 -0.003590060 0.001074777 10 6 0.003383274 0.033904262 0.023279561 11 1 0.004533778 0.003813652 -0.003259322 12 1 -0.009583681 -0.004961239 -0.001269895 13 1 0.011716702 -0.014238564 -0.001533526 ------------------------------------------------------------------- Cartesian Forces: Max 0.050412253 RMS 0.013932377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024548408 RMS 0.009546537 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 7 6 ITU= 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00634 0.00635 0.00649 0.07751 Eigenvalues --- 0.07819 0.08056 0.08305 0.08478 0.08547 Eigenvalues --- 0.11036 0.15918 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16595 0.18023 0.19120 Eigenvalues --- 0.19507 0.22534 0.27749 0.27762 0.37228 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.38042 0.39659 RFO step: Lambda=-2.13438430D-02 EMin= 2.60505865D-03 Quartic linear search produced a step of -0.61636. Iteration 1 RMS(Cart)= 0.09857768 RMS(Int)= 0.01189529 Iteration 2 RMS(Cart)= 0.02126879 RMS(Int)= 0.00711937 Iteration 3 RMS(Cart)= 0.00009247 RMS(Int)= 0.00711857 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00711857 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00711857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55409 -0.01738 -0.11321 -0.01695 -0.13015 3.42394 R2 3.55602 -0.01703 -0.10922 -0.00942 -0.11865 3.43738 R3 3.56625 -0.01621 -0.11133 -0.00796 -0.11929 3.44697 R4 2.02624 0.00384 0.01063 0.00452 0.01515 2.04139 R5 2.07357 -0.01283 -0.02478 0.00732 -0.01746 2.05611 R6 2.06995 -0.01172 -0.02255 0.00659 -0.01595 2.05399 R7 2.09042 -0.01786 -0.03683 0.00873 -0.02810 2.06232 R8 2.04300 -0.00302 -0.00408 0.00395 -0.00013 2.04288 R9 2.03656 0.00026 0.00298 0.00456 0.00753 2.04410 R10 2.03411 -0.00011 0.00174 0.00311 0.00486 2.03896 R11 2.04621 -0.00347 -0.00443 0.00476 0.00033 2.04653 R12 2.08551 -0.01656 -0.03322 0.00842 -0.02480 2.06071 A1 1.98941 -0.00229 0.01898 -0.11563 -0.12399 1.86542 A2 2.00024 -0.00314 0.01756 -0.11251 -0.12237 1.87787 A3 2.00083 -0.00249 0.01531 -0.11214 -0.12392 1.87691 A4 1.81352 0.02455 0.12645 0.04903 0.17502 1.98854 A5 1.84616 -0.00446 -0.00124 -0.00204 -0.00372 1.84243 A6 1.88728 -0.00973 -0.02915 -0.00919 -0.03859 1.84869 A7 2.00364 -0.00760 -0.05681 -0.01201 -0.06945 1.93419 A8 1.99911 -0.00645 -0.04730 -0.01408 -0.06168 1.93743 A9 1.90228 0.00422 0.01354 -0.00790 0.00542 1.90770 A10 1.79058 0.00868 0.06384 0.01900 0.08180 1.87238 A11 1.92900 -0.01635 -0.06262 -0.02021 -0.08268 1.84632 A12 1.82854 0.01911 0.10058 0.04315 0.14294 1.97148 A13 1.93263 0.00098 -0.00779 -0.01301 -0.02083 1.91179 A14 1.97799 -0.00789 -0.04555 -0.00040 -0.04782 1.93016 A15 1.99109 -0.00303 -0.04084 -0.02179 -0.06232 1.92876 A16 1.91823 -0.01536 -0.05670 -0.02173 -0.07811 1.84011 A17 1.83024 0.01671 0.09143 0.04301 0.13323 1.96347 A18 1.77903 0.01335 0.08449 0.02999 0.11307 1.89210 A19 1.99092 -0.00259 -0.03993 -0.02383 -0.06333 1.92760 A20 1.95938 -0.00146 -0.02613 -0.01738 -0.04329 1.91609 A21 1.96841 -0.00810 -0.04298 -0.00031 -0.04601 1.92240 D1 -1.16203 0.00482 -0.03592 0.20769 0.16745 -0.99458 D2 0.95444 0.00593 -0.03543 0.21667 0.17722 1.13166 D3 2.99019 0.00387 -0.03414 0.20208 0.16374 -3.12926 D4 1.19206 -0.00494 0.03424 -0.21339 -0.17510 1.01695 D5 -2.97466 -0.00383 0.03474 -0.20441 -0.16533 -3.14000 D6 -0.93891 -0.00589 0.03603 -0.21899 -0.17882 -1.11773 D7 2.75407 -0.00318 0.04273 -0.16902 -0.12121 2.63286 D8 -1.46798 -0.00473 0.03581 -0.18294 -0.14264 -1.61062 D9 0.68428 -0.00570 0.00741 -0.19377 -0.18289 0.50140 D10 0.40026 0.00688 -0.02834 0.25238 0.22043 0.62069 D11 2.46139 0.00532 -0.03526 0.23846 0.19899 2.66039 D12 -1.66953 0.00435 -0.06367 0.22763 0.15875 -1.51078 D13 2.27102 0.00536 -0.03680 0.23713 0.19619 2.46721 D14 -1.86506 0.00388 -0.06607 0.22258 0.15102 -1.71404 D15 0.19001 0.00676 -0.02155 0.25084 0.22623 0.41624 D16 -1.66328 -0.00437 0.03527 -0.18836 -0.14877 -1.81206 D17 0.48382 -0.00585 0.00600 -0.20292 -0.19394 0.28988 D18 2.53889 -0.00297 0.05052 -0.17466 -0.11874 2.42015 Item Value Threshold Converged? Maximum Force 0.024548 0.000450 NO RMS Force 0.009547 0.000300 NO Maximum Displacement 0.405665 0.001800 NO RMS Displacement 0.115587 0.001200 NO Predicted change in Energy=-2.216101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.717307 0.422747 -0.683710 2 6 0 -1.413987 1.954066 -0.010976 3 1 0 -1.410900 1.999880 1.068303 4 1 0 -0.814886 2.757843 -0.433898 5 1 0 -2.426642 2.017392 -0.400758 6 6 0 0.973861 0.279707 -0.029350 7 1 0 1.207423 -0.784367 0.035526 8 1 0 1.614229 0.746217 -0.764845 9 1 0 1.094874 0.755200 0.934659 10 6 0 -1.687070 -0.967142 -0.009213 11 1 0 -1.780712 -1.672280 -0.820506 12 1 0 -1.207097 -1.432407 0.842842 13 1 0 -2.672750 -0.594928 0.271925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.811870 0.000000 3 H 2.457228 1.080255 0.000000 4 H 2.350447 1.088045 1.785034 0.000000 5 H 2.354736 1.086927 1.786106 1.774013 0.000000 6 C 1.818982 2.916442 3.138618 3.082926 3.836784 7 H 2.383067 3.791170 3.959075 4.105769 4.609407 8 H 2.355265 3.346238 3.752800 3.171240 4.251715 9 H 2.452273 2.936986 2.801070 3.087184 3.972095 10 C 1.824055 2.933946 3.168680 3.849231 3.099632 11 H 2.353440 3.733660 4.145976 4.550634 3.769230 12 H 2.451907 3.498572 3.445717 4.397964 3.864575 13 H 2.402635 2.856902 2.993244 3.897552 2.708743 6 7 8 9 10 6 C 0.000000 7 H 1.091335 0.000000 8 H 1.081043 1.774477 0.000000 9 H 1.081690 1.786442 1.777111 0.000000 10 C 2.938638 2.900604 3.795412 3.405374 0.000000 11 H 3.467542 3.232666 4.168674 4.152379 1.078974 12 H 2.906653 2.627094 3.910363 3.176968 1.082978 13 H 3.762117 3.891982 4.609962 4.056729 1.090481 11 12 13 11 H 0.000000 12 H 1.775753 0.000000 13 H 1.774775 1.781981 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): 5.9191422 5.8389184 3.4762644 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.2472609409 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.118840820 A.U. after 10 cycles Convg = 0.8260D-08 -V/T = 2.0005 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 -0.000208381 -0.001035600 -0.003050296 2 6 0.000124207 0.002112772 -0.003973483 3 1 0.001494202 -0.003682459 0.000258076 4 1 -0.003391022 -0.002532023 0.002538155 5 1 0.003818835 0.000872814 0.001897901 6 6 0.000587197 -0.006432502 0.000025325 7 1 -0.001104602 0.007207495 -0.001015755 8 1 0.000590872 -0.000154679 0.001282219 9 1 -0.004112683 -0.001016773 0.000000327 10 6 -0.004305360 0.003745658 0.004506578 11 1 -0.000445710 -0.001400152 0.000497867 12 1 0.000709779 0.004149915 -0.000716496 13 1 0.006242667 -0.001834466 -0.002250420 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207495 RMS 0.002894100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007324236 RMS 0.003080586 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 6 8 DE= -2.15D-02 DEPred=-2.22D-02 R= 9.69D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 2.4000D+00 3.0661D+00 Trust test= 9.69D-01 RLast= 1.02D+00 DXMaxT set to 2.40D+00 ITU= 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00635 0.00636 0.01554 0.06717 Eigenvalues --- 0.07121 0.07197 0.07933 0.07998 0.08253 Eigenvalues --- 0.09809 0.14915 0.15195 0.15416 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16023 0.16192 Eigenvalues --- 0.18090 0.23393 0.27750 0.27762 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37242 0.38470 0.41563 RFO step: Lambda=-3.12022377D-03 EMin= 6.21134204D-03 Quartic linear search produced a step of 0.24030. Iteration 1 RMS(Cart)= 0.10678580 RMS(Int)= 0.00832191 Iteration 2 RMS(Cart)= 0.00933445 RMS(Int)= 0.00560946 Iteration 3 RMS(Cart)= 0.00004583 RMS(Int)= 0.00560940 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00560940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42394 -0.00325 0.01286 -0.02466 -0.01180 3.41214 R2 3.43738 -0.00362 0.01407 -0.02576 -0.01168 3.42569 R3 3.44697 -0.00397 0.01474 -0.02787 -0.01313 3.43384 R4 2.04139 0.00011 -0.00050 0.00377 0.00327 2.04465 R5 2.05611 -0.00472 0.00546 -0.01235 -0.00688 2.04923 R6 2.05399 -0.00419 0.00496 -0.01072 -0.00576 2.04823 R7 2.06232 -0.00732 0.00761 -0.02119 -0.01359 2.04874 R8 2.04288 -0.00059 0.00156 0.00139 0.00295 2.04582 R9 2.04410 -0.00091 0.00065 0.00038 0.00103 2.04513 R10 2.03896 0.00058 0.00049 0.00521 0.00570 2.04466 R11 2.04653 -0.00203 0.00181 -0.00341 -0.00161 2.04493 R12 2.06071 -0.00685 0.00699 -0.01958 -0.01259 2.04812 A1 1.86542 -0.00154 -0.03719 -0.02014 -0.07816 1.78726 A2 1.87787 -0.00291 -0.03625 -0.02847 -0.08524 1.79263 A3 1.87691 -0.00204 -0.03575 -0.02286 -0.07956 1.79734 A4 1.98854 -0.00699 -0.00724 -0.03179 -0.03891 1.94964 A5 1.84243 0.00316 -0.00041 0.02733 0.02686 1.86929 A6 1.84869 0.00269 0.00209 0.01664 0.01860 1.86728 A7 1.93419 0.00110 0.00546 -0.00436 0.00129 1.93547 A8 1.93743 0.00120 0.00362 -0.00421 -0.00052 1.93691 A9 1.90770 -0.00096 -0.00397 -0.00087 -0.00524 1.90246 A10 1.87238 0.00092 -0.00523 0.01101 0.00557 1.87795 A11 1.84632 0.00310 0.00455 0.02675 0.03135 1.87767 A12 1.97148 -0.00616 -0.00487 -0.03348 -0.03830 1.93318 A13 1.91179 -0.00057 -0.00197 -0.00193 -0.00411 1.90768 A14 1.93016 0.00125 0.00627 -0.00420 0.00186 1.93202 A15 1.92876 0.00155 0.00095 0.00362 0.00486 1.93363 A16 1.84011 0.00343 0.00334 0.03486 0.03829 1.87841 A17 1.96347 -0.00537 -0.00363 -0.03174 -0.03541 1.92806 A18 1.89210 -0.00056 -0.00577 0.00231 -0.00372 1.88838 A19 1.92760 0.00130 0.00035 0.00307 0.00373 1.93133 A20 1.91609 -0.00017 -0.00022 -0.00214 -0.00250 1.91359 A21 1.92240 0.00143 0.00570 -0.00467 0.00064 1.92305 D1 -0.99458 0.00204 0.05424 0.00499 0.05503 -0.93954 D2 1.13166 0.00140 0.05640 -0.00064 0.05126 1.18292 D3 -3.12926 0.00295 0.05266 0.01819 0.06680 -3.06246 D4 1.01695 -0.00249 -0.05543 -0.04519 -0.09632 0.92063 D5 -3.14000 -0.00313 -0.05327 -0.05082 -0.10010 3.04309 D6 -1.11773 -0.00158 -0.05701 -0.03199 -0.08456 -1.20228 D7 2.63286 -0.00260 -0.04579 0.04293 0.00117 2.63403 D8 -1.61062 -0.00129 -0.04824 0.05909 0.01510 -1.59552 D9 0.50140 -0.00091 -0.04684 0.06175 0.01875 0.52015 D10 0.62069 0.00251 0.06402 0.09684 0.15681 0.77749 D11 2.66039 0.00382 0.06157 0.11300 0.17074 2.83112 D12 -1.51078 0.00420 0.06297 0.11566 0.17439 -1.33639 D13 2.46721 0.00311 0.06149 0.09719 0.15472 2.62194 D14 -1.71404 0.00388 0.06205 0.10545 0.16306 -1.55097 D15 0.41624 0.00180 0.06276 0.08046 0.13918 0.55541 D16 -1.81206 -0.00112 -0.04950 0.04842 0.00325 -1.80881 D17 0.28988 -0.00035 -0.04894 0.05667 0.01159 0.30146 D18 2.42015 -0.00244 -0.04823 0.03169 -0.01230 2.40785 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.003081 0.000300 NO Maximum Displacement 0.359621 0.001800 NO RMS Displacement 0.111670 0.001200 NO Predicted change in Energy=-4.254993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.722919 0.417375 -0.814891 2 6 0 -1.385109 1.902017 -0.028999 3 1 0 -1.343731 1.835897 1.050169 4 1 0 -0.799314 2.741082 -0.387811 5 1 0 -2.407279 2.012825 -0.372044 6 6 0 0.917944 0.274844 -0.057596 7 1 0 1.179753 -0.777034 -0.038180 8 1 0 1.617457 0.806101 -0.690429 9 1 0 0.915760 0.686991 0.943086 10 6 0 -1.661301 -0.913877 -0.009229 11 1 0 -1.748485 -1.727798 -0.716783 12 1 0 -1.156501 -1.242104 0.889907 13 1 0 -2.647239 -0.534391 0.232801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.805626 0.000000 3 H 2.424059 1.081983 0.000000 4 H 2.363864 1.084403 1.784246 0.000000 5 H 2.361916 1.083878 1.784692 1.765264 0.000000 6 C 1.812799 2.820028 2.962972 3.023300 3.765178 7 H 2.376984 3.708897 3.792082 4.051678 4.556488 8 H 2.375702 3.264035 3.585917 3.110710 4.213794 9 H 2.418356 2.777631 2.537076 2.988654 3.811823 10 C 1.817108 2.829476 2.963854 3.774264 3.041990 11 H 2.379743 3.712229 3.998233 4.580397 3.813806 12 H 2.418305 3.283618 3.087852 4.198323 3.708306 13 H 2.388833 2.756374 2.825860 3.811654 2.629017 6 7 8 9 10 6 C 0.000000 7 H 1.084145 0.000000 8 H 1.082603 1.767294 0.000000 9 H 1.082236 1.782118 1.781835 0.000000 10 C 2.840405 2.844495 3.764653 3.179768 0.000000 11 H 3.399257 3.152623 4.213182 3.960375 1.081989 12 H 2.739017 2.556505 3.793079 2.831696 1.082129 13 H 3.667385 3.844239 4.564745 3.832915 1.083818 11 12 13 11 H 0.000000 12 H 1.779831 0.000000 13 H 1.770223 1.776216 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): 6.0109658 5.9410246 3.7093779 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.1104665111 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.122303397 A.U. after 10 cycles Convg = 0.6565D-08 -V/T = 2.0004 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 -0.000070303 -0.001096373 0.007364941 2 6 -0.001771662 0.004988536 -0.004583602 3 1 0.000621775 -0.001913647 -0.001199407 4 1 -0.001196834 -0.001211749 0.001566132 5 1 0.001643057 0.000511768 0.001238337 6 6 0.003809956 -0.002288934 -0.003464759 7 1 0.000167239 0.002373756 -0.000651285 8 1 -0.000840959 0.000063927 0.001610871 9 1 -0.001521971 -0.001306388 -0.000894267 10 6 -0.002793263 -0.001330217 -0.000269948 11 1 0.000827832 0.000562722 0.001307407 12 1 -0.000621464 0.001752171 -0.000632451 13 1 0.001746596 -0.001105572 -0.001391970 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364941 RMS 0.002196833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003874258 RMS 0.001334709 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 8 9 DE= -3.46D-03 DEPred=-4.25D-03 R= 8.14D-01 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 4.0363D+00 1.4072D+00 Trust test= 8.14D-01 RLast= 4.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.00635 0.00636 0.04473 0.06850 Eigenvalues --- 0.07316 0.07411 0.07738 0.07831 0.07990 Eigenvalues --- 0.09797 0.13499 0.13552 0.14107 0.15879 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16027 Eigenvalues --- 0.18150 0.21907 0.27751 0.27762 0.36520 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37276 0.38965 RFO step: Lambda=-2.11956734D-03 EMin= 5.06173075D-03 Quartic linear search produced a step of 0.02346. Iteration 1 RMS(Cart)= 0.08407255 RMS(Int)= 0.00474871 Iteration 2 RMS(Cart)= 0.00494796 RMS(Int)= 0.00009597 Iteration 3 RMS(Cart)= 0.00001245 RMS(Int)= 0.00009551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41214 0.00091 -0.00028 0.00515 0.00488 3.41702 R2 3.42569 0.00013 -0.00027 0.00131 0.00103 3.42673 R3 3.43384 0.00008 -0.00031 0.00111 0.00080 3.43464 R4 2.04465 -0.00106 0.00008 -0.00156 -0.00148 2.04317 R5 2.04923 -0.00210 -0.00016 -0.00817 -0.00834 2.04089 R6 2.04823 -0.00189 -0.00014 -0.00724 -0.00738 2.04085 R7 2.04874 -0.00227 -0.00032 -0.01082 -0.01114 2.03760 R8 2.04582 -0.00145 0.00007 -0.00295 -0.00288 2.04294 R9 2.04513 -0.00132 0.00002 -0.00300 -0.00297 2.04216 R10 2.04466 -0.00134 0.00013 -0.00172 -0.00159 2.04307 R11 2.04493 -0.00135 -0.00004 -0.00405 -0.00409 2.04084 R12 2.04812 -0.00229 -0.00030 -0.01053 -0.01083 2.03729 A1 1.78726 0.00181 -0.00183 0.01538 0.01332 1.80058 A2 1.79263 0.00031 -0.00200 0.00327 0.00099 1.79362 A3 1.79734 0.00082 -0.00187 0.00830 0.00619 1.80354 A4 1.94964 -0.00387 -0.00091 -0.03335 -0.03422 1.91541 A5 1.86929 0.00165 0.00063 0.01571 0.01625 1.88554 A6 1.86728 0.00197 0.00044 0.01375 0.01408 1.88136 A7 1.93547 0.00043 0.00003 0.00097 0.00106 1.93654 A8 1.93691 0.00035 -0.00001 0.00087 0.00088 1.93779 A9 1.90246 -0.00039 -0.00012 0.00353 0.00316 1.90562 A10 1.87795 0.00086 0.00013 0.00385 0.00390 1.88186 A11 1.87767 0.00088 0.00074 0.01288 0.01361 1.89128 A12 1.93318 -0.00222 -0.00090 -0.02435 -0.02525 1.90793 A13 1.90768 -0.00022 -0.00010 0.00183 0.00165 1.90933 A14 1.93202 0.00028 0.00004 0.00045 0.00042 1.93244 A15 1.93363 0.00046 0.00011 0.00581 0.00600 1.93962 A16 1.87841 0.00049 0.00090 0.01374 0.01466 1.89306 A17 1.92806 -0.00133 -0.00083 -0.01972 -0.02057 1.90749 A18 1.88838 0.00016 -0.00009 -0.00249 -0.00265 1.88573 A19 1.93133 0.00039 0.00009 0.00572 0.00588 1.93721 A20 1.91359 -0.00005 -0.00006 0.00173 0.00164 1.91523 A21 1.92305 0.00034 0.00002 0.00115 0.00105 1.92409 D1 -0.93954 -0.00092 0.00129 -0.03371 -0.03245 -0.97199 D2 1.18292 -0.00166 0.00120 -0.04241 -0.04138 1.14153 D3 -3.06246 -0.00030 0.00157 -0.02365 -0.02201 -3.08447 D4 0.92063 0.00059 -0.00226 -0.01925 -0.02145 0.89918 D5 3.04309 -0.00015 -0.00235 -0.02795 -0.03039 3.01271 D6 -1.20228 0.00121 -0.00198 -0.00919 -0.01101 -1.21330 D7 2.63403 0.00120 0.00003 0.12513 0.12521 2.75924 D8 -1.59552 0.00185 0.00035 0.13604 0.13652 -1.45900 D9 0.52015 0.00165 0.00044 0.13673 0.13717 0.65732 D10 0.77749 0.00008 0.00368 0.11448 0.11810 0.89559 D11 2.83112 0.00073 0.00401 0.12540 0.12941 2.96053 D12 -1.33639 0.00052 0.00409 0.12609 0.13006 -1.20634 D13 2.62194 -0.00004 0.00363 0.11773 0.12136 2.74330 D14 -1.55097 -0.00004 0.00383 0.12160 0.12530 -1.42567 D15 0.55541 -0.00033 0.00327 0.10954 0.11280 0.66822 D16 -1.80881 0.00223 0.00008 0.13769 0.13784 -1.67097 D17 0.30146 0.00223 0.00027 0.14155 0.14178 0.44325 D18 2.40785 0.00194 -0.00029 0.12949 0.12928 2.53714 Item Value Threshold Converged? Maximum Force 0.003874 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.256121 0.001800 NO RMS Displacement 0.084114 0.001200 NO Predicted change in Energy=-1.302719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.730150 0.412053 -0.809821 2 6 0 -1.382333 1.910583 -0.036077 3 1 0 -1.342786 1.812943 1.039978 4 1 0 -0.785486 2.746328 -0.370273 5 1 0 -2.398908 2.041986 -0.376148 6 6 0 0.924306 0.258712 -0.083541 7 1 0 1.230138 -0.771317 -0.173713 8 1 0 1.602532 0.885165 -0.645944 9 1 0 0.888137 0.557358 0.954406 10 6 0 -1.672590 -0.907045 0.011889 11 1 0 -1.668972 -1.779330 -0.626851 12 1 0 -1.220773 -1.125795 0.968096 13 1 0 -2.684078 -0.559712 0.147999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.808207 0.000000 3 H 2.399910 1.081199 0.000000 4 H 2.375943 1.079992 1.780617 0.000000 5 H 2.372658 1.079973 1.781366 1.760472 0.000000 6 C 1.813346 2.837519 2.969450 3.032135 3.782783 7 H 2.376495 3.746536 3.843356 4.058966 4.596263 8 H 2.385812 3.214473 3.518239 3.040157 4.174033 9 H 2.398429 2.822641 2.561412 3.057348 3.844367 10 C 1.817532 2.832945 2.926443 3.778907 3.061846 11 H 2.391030 3.747883 3.973554 4.618220 3.898476 12 H 2.401391 3.202196 2.942148 4.119957 3.637284 13 H 2.383187 2.798353 2.867783 3.847487 2.669248 6 7 8 9 10 6 C 0.000000 7 H 1.078250 0.000000 8 H 1.081079 1.762275 0.000000 9 H 1.080662 1.776231 1.782958 0.000000 10 C 2.848152 2.911820 3.790935 3.096795 0.000000 11 H 3.342737 3.102621 4.219317 3.807793 1.081148 12 H 2.761189 2.726966 3.823629 2.698276 1.079964 13 H 3.707272 3.933111 4.592716 3.828689 1.078088 11 12 13 11 H 0.000000 12 H 1.780968 0.000000 13 H 1.765871 1.770388 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): 6.0015502 5.9444937 3.6912421 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.0736779967 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.123825354 A.U. after 10 cycles Convg = 0.3927D-08 -V/T = 2.0003 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 -0.001070153 -0.001058012 -0.001761715 2 6 0.001287637 -0.000839062 0.001406614 3 1 -0.000495623 0.001019138 -0.000049522 4 1 0.001168799 0.000168302 -0.000214334 5 1 -0.000709233 -0.000626009 -0.000354797 6 6 -0.002004675 0.001632727 0.000301183 7 1 0.000365407 -0.002048912 -0.000909166 8 1 -0.001330540 0.000833786 0.000186218 9 1 0.001172053 -0.000661027 0.000410236 10 6 0.003076061 0.000575132 0.000779322 11 1 0.001543562 0.000964544 0.000129250 12 1 -0.000953769 -0.000513998 0.001050758 13 1 -0.002049526 0.000553390 -0.000974046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076061 RMS 0.001147268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002417085 RMS 0.001048961 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 9 10 DE= -1.52D-03 DEPred=-1.30D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 4.56D-01 DXNew= 4.0363D+00 1.3693D+00 Trust test= 1.17D+00 RLast= 4.56D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00635 0.00644 0.04228 0.07441 Eigenvalues --- 0.07524 0.07542 0.07754 0.07772 0.08002 Eigenvalues --- 0.10215 0.13658 0.13836 0.15711 0.15962 Eigenvalues --- 0.15999 0.16000 0.16001 0.16017 0.17285 Eigenvalues --- 0.21144 0.22495 0.27758 0.27787 0.37215 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37252 0.38535 0.40980 RFO step: Lambda=-1.83030412D-03 EMin= 2.13014241D-03 Quartic linear search produced a step of 0.63643. Iteration 1 RMS(Cart)= 0.12700845 RMS(Int)= 0.01726843 Iteration 2 RMS(Cart)= 0.02086273 RMS(Int)= 0.00036262 Iteration 3 RMS(Cart)= 0.00039107 RMS(Int)= 0.00005442 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41702 -0.00034 0.00310 -0.01115 -0.00805 3.40897 R2 3.42673 -0.00162 0.00066 -0.01684 -0.01618 3.41055 R3 3.43464 -0.00154 0.00051 -0.01698 -0.01647 3.41817 R4 2.04317 -0.00016 -0.00094 0.00001 -0.00094 2.04223 R5 2.04089 0.00084 -0.00531 0.00203 -0.00328 2.03761 R6 2.04085 0.00070 -0.00470 0.00169 -0.00300 2.03785 R7 2.03760 0.00214 -0.00709 0.00574 -0.00135 2.03625 R8 2.04294 -0.00045 -0.00183 -0.00137 -0.00320 2.03974 R9 2.04216 0.00017 -0.00189 0.00080 -0.00109 2.04106 R10 2.04307 -0.00085 -0.00101 -0.00252 -0.00353 2.03954 R11 2.04084 0.00064 -0.00260 0.00219 -0.00042 2.04042 R12 2.03729 0.00198 -0.00689 0.00537 -0.00152 2.03577 A1 1.80058 -0.00006 0.00848 -0.00670 0.00174 1.80233 A2 1.79362 0.00035 0.00063 -0.00467 -0.00409 1.78954 A3 1.80354 -0.00035 0.00394 -0.01088 -0.00696 1.79657 A4 1.91541 0.00198 -0.02178 0.01478 -0.00697 1.90844 A5 1.88554 -0.00114 0.01034 -0.00388 0.00639 1.89194 A6 1.88136 -0.00111 0.00896 -0.00483 0.00404 1.88540 A7 1.93654 -0.00034 0.00068 -0.00637 -0.00565 1.93089 A8 1.93779 -0.00030 0.00056 -0.00514 -0.00457 1.93322 A9 1.90562 0.00086 0.00201 0.00548 0.00728 1.91290 A10 1.88186 -0.00083 0.00248 -0.00072 0.00171 1.88357 A11 1.89128 -0.00201 0.00866 -0.01529 -0.00663 1.88465 A12 1.90793 0.00242 -0.01607 0.02047 0.00440 1.91233 A13 1.90933 0.00088 0.00105 0.00211 0.00311 1.91245 A14 1.93244 -0.00028 0.00027 -0.00028 -0.00007 1.93237 A15 1.93962 -0.00023 0.00382 -0.00642 -0.00256 1.93707 A16 1.89306 -0.00226 0.00933 -0.01787 -0.00853 1.88454 A17 1.90749 0.00235 -0.01309 0.02210 0.00899 1.91648 A18 1.88573 -0.00059 -0.00169 0.00044 -0.00132 1.88441 A19 1.93721 -0.00009 0.00374 -0.00540 -0.00160 1.93562 A20 1.91523 0.00067 0.00104 -0.00259 -0.00159 1.91364 A21 1.92409 -0.00013 0.00067 0.00327 0.00384 1.92793 D1 -0.97199 0.00008 -0.02065 -0.00776 -0.02840 -1.00039 D2 1.14153 0.00013 -0.02634 -0.00908 -0.03553 1.10601 D3 -3.08447 -0.00005 -0.01401 -0.00729 -0.02121 -3.10568 D4 0.89918 -0.00021 -0.01365 -0.02298 -0.03662 0.86257 D5 3.01271 -0.00016 -0.01934 -0.02430 -0.04374 2.96897 D6 -1.21330 -0.00034 -0.00701 -0.02251 -0.02942 -1.24272 D7 2.75924 0.00114 0.07969 0.11453 0.19423 2.95348 D8 -1.45900 0.00064 0.08689 0.10831 0.19525 -1.26375 D9 0.65732 0.00058 0.08730 0.10345 0.19072 0.84804 D10 0.89559 0.00090 0.07516 0.12512 0.20027 1.09586 D11 2.96053 0.00040 0.08236 0.11890 0.20129 -3.12137 D12 -1.20634 0.00033 0.08277 0.11404 0.19676 -1.00958 D13 2.74330 0.00072 0.07724 0.15807 0.23535 2.97865 D14 -1.42567 0.00065 0.07975 0.15388 0.23355 -1.19212 D15 0.66822 0.00150 0.07179 0.17085 0.24265 0.91087 D16 -1.67097 0.00065 0.08773 0.14603 0.23380 -1.43716 D17 0.44325 0.00058 0.09023 0.14183 0.23201 0.67526 D18 2.53714 0.00144 0.08228 0.15880 0.24111 2.77825 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.397414 0.001800 NO RMS Displacement 0.139061 0.001200 NO Predicted change in Energy=-1.498167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.748503 0.405935 -0.810583 2 6 0 -1.365495 1.913641 -0.035746 3 1 0 -1.330164 1.804207 1.038821 4 1 0 -0.747191 2.737585 -0.354270 5 1 0 -2.378351 2.070693 -0.370961 6 6 0 0.910298 0.234584 -0.120467 7 1 0 1.279726 -0.742731 -0.384016 8 1 0 1.537119 0.990895 -0.567861 9 1 0 0.869514 0.351071 0.952543 10 6 0 -1.679540 -0.885754 0.047631 11 1 0 -1.500136 -1.820084 -0.461962 12 1 0 -1.362393 -0.941954 1.078216 13 1 0 -2.725850 -0.636161 -0.011345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.803948 0.000000 3 H 2.390353 1.080703 0.000000 4 H 2.375882 1.078258 1.775319 0.000000 5 H 2.370884 1.078384 1.776850 1.762302 0.000000 6 C 1.804783 2.829424 2.971083 3.011137 3.774819 7 H 2.369622 3.764943 3.914446 4.027640 4.614873 8 H 2.371742 3.091889 3.385885 2.883509 4.066404 9 H 2.393659 2.900622 2.637732 3.164956 3.906071 10 C 1.808817 2.818189 2.887977 3.762896 3.066616 11 H 2.375216 3.760384 3.926414 4.620701 3.989698 12 H 2.400255 3.065182 2.746632 3.996185 3.494042 13 H 2.373741 2.890096 3.001030 3.926176 2.752660 6 7 8 9 10 6 C 0.000000 7 H 1.077535 0.000000 8 H 1.079385 1.762245 0.000000 9 H 1.080085 1.775125 1.779522 0.000000 10 C 2.826778 2.993999 3.774591 2.974269 0.000000 11 H 3.185667 2.982348 4.139775 3.511407 1.079279 12 H 2.825988 3.026319 3.853913 2.582463 1.079744 13 H 3.740546 4.024287 4.596730 3.851020 1.077284 11 12 13 11 H 0.000000 12 H 1.778267 0.000000 13 H 1.762698 1.771911 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): 6.0401507 5.9960215 3.7272718 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.7129590360 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.125460340 A.U. after 10 cycles Convg = 0.4565D-08 -V/T = 2.0002 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 -0.001759185 -0.000859583 -0.003138323 2 6 0.001420778 -0.001455288 0.004023847 3 1 -0.000494528 0.001450272 0.000630517 4 1 0.001446744 0.001064180 -0.001388529 5 1 -0.001622172 -0.000282996 -0.001134796 6 6 -0.001523119 0.001709856 0.001777457 7 1 0.000614005 -0.002391133 -0.001187626 8 1 0.000388127 0.000956364 -0.000509216 9 1 0.001213010 -0.000004457 0.000810184 10 6 0.002657077 0.000241811 0.000565429 11 1 0.000752069 -0.000803775 -0.000350681 12 1 -0.000421664 -0.000172272 0.001152777 13 1 -0.002671142 0.000547022 -0.001251041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023847 RMS 0.001472636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003027687 RMS 0.001087348 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 10 11 DE= -1.63D-03 DEPred=-1.50D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 7.58D-01 DXNew= 4.0363D+00 2.2745D+00 Trust test= 1.09D+00 RLast= 7.58D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00636 0.00685 0.04101 0.07449 Eigenvalues --- 0.07519 0.07562 0.07764 0.07790 0.08053 Eigenvalues --- 0.10273 0.13704 0.13797 0.15738 0.15984 Eigenvalues --- 0.15999 0.16001 0.16009 0.16071 0.17107 Eigenvalues --- 0.20456 0.22750 0.27687 0.27830 0.37226 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37237 Eigenvalues --- 0.37362 0.38260 0.40935 RFO step: Lambda=-5.67788538D-04 EMin= 1.81785005D-03 Quartic linear search produced a step of 0.54483. Iteration 1 RMS(Cart)= 0.10120573 RMS(Int)= 0.00895265 Iteration 2 RMS(Cart)= 0.00989654 RMS(Int)= 0.00008114 Iteration 3 RMS(Cart)= 0.00009158 RMS(Int)= 0.00002891 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40897 0.00131 -0.00439 0.00913 0.00474 3.41371 R2 3.41055 0.00095 -0.00882 0.00864 -0.00017 3.41038 R3 3.41817 0.00003 -0.00897 0.00341 -0.00557 3.41260 R4 2.04223 0.00046 -0.00051 0.00033 -0.00018 2.04205 R5 2.03761 0.00205 -0.00178 0.00521 0.00342 2.04104 R6 2.03785 0.00184 -0.00164 0.00467 0.00303 2.04088 R7 2.03625 0.00267 -0.00074 0.00638 0.00564 2.04189 R8 2.03974 0.00111 -0.00174 0.00301 0.00126 2.04100 R9 2.04106 0.00076 -0.00059 0.00101 0.00041 2.04148 R10 2.03954 0.00099 -0.00192 0.00306 0.00114 2.04068 R11 2.04042 0.00099 -0.00023 0.00146 0.00123 2.04165 R12 2.03577 0.00279 -0.00083 0.00700 0.00618 2.04195 A1 1.80233 -0.00079 0.00095 -0.00061 0.00027 1.80259 A2 1.78954 0.00070 -0.00223 0.01111 0.00886 1.79840 A3 1.79657 0.00045 -0.00379 0.01170 0.00789 1.80446 A4 1.90844 0.00303 -0.00380 0.01609 0.01230 1.92075 A5 1.89194 -0.00169 0.00348 -0.01273 -0.00927 1.88267 A6 1.88540 -0.00146 0.00220 -0.00731 -0.00515 1.88026 A7 1.93089 -0.00020 -0.00308 0.00372 0.00066 1.93155 A8 1.93322 -0.00025 -0.00249 0.00332 0.00083 1.93405 A9 1.91290 0.00051 0.00397 -0.00364 0.00025 1.91315 A10 1.88357 -0.00102 0.00093 -0.00590 -0.00498 1.87859 A11 1.88465 -0.00073 -0.00361 -0.00294 -0.00656 1.87809 A12 1.91233 0.00220 0.00240 0.01056 0.01296 1.92529 A13 1.91245 0.00023 0.00170 -0.00250 -0.00084 1.91161 A14 1.93237 -0.00018 -0.00004 0.00149 0.00144 1.93381 A15 1.93707 -0.00052 -0.00139 -0.00093 -0.00231 1.93476 A16 1.88454 -0.00060 -0.00465 -0.00339 -0.00806 1.87648 A17 1.91648 0.00121 0.00490 0.00422 0.00913 1.92562 A18 1.88441 -0.00085 -0.00072 -0.00673 -0.00748 1.87693 A19 1.93562 -0.00013 -0.00087 0.00263 0.00178 1.93739 A20 1.91364 0.00017 -0.00086 -0.00079 -0.00174 1.91190 A21 1.92793 0.00016 0.00209 0.00365 0.00574 1.93367 D1 -1.00039 -0.00012 -0.01547 0.01788 0.00242 -0.99797 D2 1.10601 0.00042 -0.01936 0.02427 0.00487 1.11088 D3 -3.10568 -0.00072 -0.01155 0.00882 -0.00270 -3.10838 D4 0.86257 0.00034 -0.01995 0.03371 0.01377 0.87634 D5 2.96897 0.00088 -0.02383 0.04009 0.01622 2.98519 D6 -1.24272 -0.00026 -0.01603 0.02465 0.00865 -1.23407 D7 2.95348 0.00083 0.10582 0.00473 0.11054 3.06402 D8 -1.26375 0.00015 0.10638 -0.00303 0.10337 -1.16038 D9 0.84804 0.00038 0.10391 0.00030 0.10420 0.95224 D10 1.09586 0.00018 0.10911 -0.01067 0.09843 1.19429 D11 -3.12137 -0.00050 0.10967 -0.01843 0.09126 -3.03010 D12 -1.00958 -0.00027 0.10720 -0.01510 0.09209 -0.91749 D13 2.97865 0.00063 0.12822 0.07361 0.20185 -3.10269 D14 -1.19212 0.00082 0.12725 0.07724 0.20445 -0.98767 D15 0.91087 0.00121 0.13220 0.08006 0.21221 1.12309 D16 -1.43716 0.00013 0.12738 0.07992 0.20737 -1.22979 D17 0.67526 0.00032 0.12640 0.08355 0.20996 0.88522 D18 2.77825 0.00072 0.13136 0.08638 0.21773 2.99598 Item Value Threshold Converged? Maximum Force 0.003028 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.305364 0.001800 NO RMS Displacement 0.104914 0.001200 NO Predicted change in Energy=-6.730687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.765386 0.404135 -0.797753 2 6 0 -1.351567 1.923666 -0.016274 3 1 0 -1.295518 1.832713 1.059039 4 1 0 -0.729815 2.735874 -0.363106 5 1 0 -2.370652 2.085515 -0.335094 6 6 0 0.906910 0.220469 -0.144601 7 1 0 1.299415 -0.717991 -0.508959 8 1 0 1.500506 1.035062 -0.532667 9 1 0 0.891490 0.236361 0.935475 10 6 0 -1.694614 -0.882128 0.064357 11 1 0 -1.367258 -1.835128 -0.323935 12 1 0 -1.523985 -0.818606 1.129302 13 1 0 -2.740490 -0.738014 -0.165785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.806458 0.000000 3 H 2.401989 1.080608 0.000000 4 H 2.372170 1.080070 1.777138 0.000000 5 H 2.370225 1.079988 1.778603 1.765248 0.000000 6 C 1.804693 2.831619 2.983080 3.008966 3.775857 7 H 2.367693 3.774757 3.962118 4.008520 4.621608 8 H 2.366983 3.031601 3.314744 2.809955 4.016012 9 H 2.403636 2.963803 2.710463 3.250001 3.959203 10 C 1.805871 2.827837 2.918738 3.768754 3.069771 11 H 2.366655 3.771397 3.920564 4.615402 4.047019 12 H 2.405017 2.976932 2.662071 3.936028 3.360835 13 H 2.367472 3.005994 3.193239 4.018663 2.852676 6 7 8 9 10 6 C 0.000000 7 H 1.080520 0.000000 8 H 1.080052 1.764707 0.000000 9 H 1.080303 1.778646 1.778838 0.000000 10 C 2.833251 3.052841 3.773704 2.949203 0.000000 11 H 3.070746 2.897132 4.062712 3.313477 1.079880 12 H 2.934579 3.265824 3.917367 2.642923 1.080396 13 H 3.771295 4.054504 4.611339 3.918350 1.080552 11 12 13 11 H 0.000000 12 H 1.780387 0.000000 13 H 1.764777 1.778660 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): 6.0233633 6.0018508 3.7112790 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5648558633 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.126108387 A.U. after 10 cycles Convg = 0.3102D-08 -V/T = 2.0003 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 -0.000800808 0.000849108 -0.001444936 2 6 0.000732621 -0.001040426 0.001441687 3 1 -0.000065578 0.000487069 0.000433940 4 1 0.000300291 0.000406574 -0.000779656 5 1 -0.000635319 -0.000036568 -0.000381336 6 6 -0.000548654 -0.000414217 0.000736972 7 1 0.000166884 -0.000347802 -0.000196407 8 1 0.000476849 0.000452802 -0.000395896 9 1 0.000326774 0.000126955 0.000553608 10 6 0.000392122 0.000754141 -0.000179470 11 1 0.000134462 -0.000898805 0.000028343 12 1 -0.000063258 -0.000165420 0.000445824 13 1 -0.000416385 -0.000173413 -0.000262673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444936 RMS 0.000583908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001050844 RMS 0.000384538 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -6.48D-04 DEPred=-6.73D-04 R= 9.63D-01 SS= 1.41D+00 RLast= 5.69D-01 DXNew= 4.0363D+00 1.7075D+00 Trust test= 9.63D-01 RLast= 5.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00641 0.00656 0.04104 0.07399 Eigenvalues --- 0.07463 0.07499 0.07819 0.07868 0.07951 Eigenvalues --- 0.10297 0.13818 0.13852 0.15753 0.15936 Eigenvalues --- 0.15990 0.16001 0.16021 0.16051 0.17073 Eigenvalues --- 0.19499 0.22694 0.27729 0.27815 0.37220 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37299 0.38184 0.39031 RFO step: Lambda=-6.75475324D-05 EMin= 2.33569241D-03 Quartic linear search produced a step of 0.15925. Iteration 1 RMS(Cart)= 0.02192439 RMS(Int)= 0.00033859 Iteration 2 RMS(Cart)= 0.00035153 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41371 0.00005 0.00076 -0.00053 0.00023 3.41394 R2 3.41038 0.00066 -0.00003 0.00241 0.00238 3.41276 R3 3.41260 0.00034 -0.00089 0.00154 0.00065 3.41326 R4 2.04205 0.00039 -0.00003 0.00071 0.00068 2.04273 R5 2.04104 0.00073 0.00055 0.00134 0.00188 2.04292 R6 2.04088 0.00071 0.00048 0.00137 0.00185 2.04273 R7 2.04189 0.00043 0.00090 0.00028 0.00118 2.04306 R8 2.04100 0.00075 0.00020 0.00158 0.00178 2.04278 R9 2.04148 0.00055 0.00007 0.00112 0.00118 2.04266 R10 2.04068 0.00082 0.00018 0.00182 0.00201 2.04268 R11 2.04165 0.00042 0.00020 0.00068 0.00088 2.04253 R12 2.04195 0.00044 0.00098 0.00022 0.00120 2.04315 A1 1.80259 -0.00030 0.00004 -0.00143 -0.00140 1.80120 A2 1.79840 0.00033 0.00141 0.00171 0.00311 1.80151 A3 1.80446 -0.00022 0.00126 -0.00251 -0.00125 1.80321 A4 1.92075 0.00105 0.00196 0.00433 0.00629 1.92704 A5 1.88267 -0.00064 -0.00148 -0.00318 -0.00466 1.87800 A6 1.88026 -0.00046 -0.00082 -0.00131 -0.00214 1.87812 A7 1.93155 0.00005 0.00011 0.00174 0.00186 1.93341 A8 1.93405 -0.00006 0.00013 0.00070 0.00083 1.93488 A9 1.91315 0.00003 0.00004 -0.00247 -0.00246 1.91069 A10 1.87859 -0.00011 -0.00079 0.00072 -0.00008 1.87851 A11 1.87809 -0.00007 -0.00104 -0.00007 -0.00112 1.87698 A12 1.92529 0.00054 0.00206 0.00164 0.00370 1.92899 A13 1.91161 -0.00011 -0.00013 -0.00180 -0.00194 1.90967 A14 1.93381 -0.00008 0.00023 0.00007 0.00029 1.93411 A15 1.93476 -0.00016 -0.00037 -0.00053 -0.00090 1.93386 A16 1.87648 0.00042 -0.00128 0.00289 0.00160 1.87808 A17 1.92562 0.00027 0.00145 0.00094 0.00239 1.92801 A18 1.87693 0.00002 -0.00119 0.00152 0.00032 1.87725 A19 1.93739 -0.00036 0.00028 -0.00267 -0.00239 1.93500 A20 1.91190 -0.00026 -0.00028 -0.00190 -0.00219 1.90972 A21 1.93367 -0.00007 0.00091 -0.00056 0.00035 1.93402 D1 -0.99797 0.00027 0.00039 0.02801 0.02840 -0.96958 D2 1.11088 0.00056 0.00078 0.03073 0.03149 1.14237 D3 -3.10838 0.00000 -0.00043 0.02540 0.02498 -3.08340 D4 0.87634 0.00004 0.00219 0.02540 0.02760 0.90394 D5 2.98519 0.00034 0.00258 0.02813 0.03070 3.01589 D6 -1.23407 -0.00022 0.00138 0.02280 0.02419 -1.20988 D7 3.06402 0.00014 0.01760 -0.01664 0.00096 3.06498 D8 -1.16038 -0.00010 0.01646 -0.01841 -0.00195 -1.16232 D9 0.95224 -0.00002 0.01659 -0.01814 -0.00155 0.95069 D10 1.19429 -0.00006 0.01567 -0.01721 -0.00154 1.19275 D11 -3.03010 -0.00029 0.01453 -0.01899 -0.00445 -3.03456 D12 -0.91749 -0.00021 0.01466 -0.01871 -0.00405 -0.92154 D13 -3.10269 0.00026 0.03214 0.00775 0.03989 -3.06279 D14 -0.98767 0.00025 0.03256 0.00685 0.03940 -0.94827 D15 1.12309 0.00033 0.03379 0.00766 0.04145 1.16453 D16 -1.22979 -0.00003 0.03302 0.00596 0.03899 -1.19080 D17 0.88522 -0.00004 0.03344 0.00506 0.03850 0.92372 D18 2.99598 0.00004 0.03467 0.00588 0.04055 3.03653 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.066912 0.001800 NO RMS Displacement 0.021923 0.001200 NO Predicted change in Energy=-4.840818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.768149 0.408184 -0.796740 2 6 0 -1.347603 1.927067 -0.008735 3 1 0 -1.266095 1.848819 1.066310 4 1 0 -0.740793 2.740591 -0.381115 5 1 0 -2.375565 2.078483 -0.306820 6 6 0 0.905259 0.217856 -0.144862 7 1 0 1.295541 -0.720555 -0.513554 8 1 0 1.500801 1.032130 -0.533234 9 1 0 0.894752 0.231412 0.935930 10 6 0 -1.697571 -0.882083 0.059884 11 1 0 -1.344072 -1.836367 -0.304554 12 1 0 -1.557684 -0.802328 1.128685 13 1 0 -2.739785 -0.761280 -0.201194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.806578 0.000000 3 H 2.407142 1.080966 0.000000 4 H 2.369307 1.081067 1.779393 0.000000 5 H 2.369326 1.080966 1.780212 1.765330 0.000000 6 C 1.805953 2.831134 2.973509 3.021505 3.775178 7 H 2.369190 3.775043 3.957225 4.017925 4.621079 8 H 2.367885 3.031404 3.298671 2.822538 4.021484 9 H 2.408036 2.965770 2.702270 3.271940 3.956144 10 C 1.806217 2.831697 2.942259 3.772754 3.059265 11 H 2.368954 3.775044 3.932676 4.617180 4.048461 12 H 2.407481 2.964364 2.667863 3.936887 3.320945 13 H 2.368473 3.033548 3.254372 4.036265 2.864972 6 7 8 9 10 6 C 0.000000 7 H 1.081142 0.000000 8 H 1.080993 1.764773 0.000000 9 H 1.080928 1.779853 1.779575 0.000000 10 C 2.833109 3.051825 3.774332 2.954228 0.000000 11 H 3.050381 2.873373 4.046464 3.290417 1.080941 12 H 2.954452 3.293103 3.934659 2.668374 1.080862 13 H 3.774682 4.047601 4.616182 3.935524 1.081187 11 12 13 11 H 0.000000 12 H 1.780180 0.000000 13 H 1.764798 1.779782 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): 6.0110712 6.0025779 3.7073805 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4687257830 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.126168525 A.U. after 9 cycles Convg = 0.3984D-08 -V/T = 2.0003 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 -0.000068131 0.000258276 -0.000143590 2 6 0.000180384 -0.000239575 0.000231643 3 1 0.000034234 0.000064024 0.000031441 4 1 -0.000077405 0.000031255 -0.000176893 5 1 -0.000076543 -0.000032006 0.000021005 6 6 0.000069926 -0.000156244 0.000145416 7 1 -0.000085043 -0.000014258 0.000009336 8 1 0.000086138 0.000031057 -0.000096870 9 1 -0.000089092 0.000066289 0.000055350 10 6 -0.000126104 0.000098049 -0.000128388 11 1 0.000084046 -0.000100568 0.000001514 12 1 0.000039739 0.000027251 0.000073054 13 1 0.000027850 -0.000033550 -0.000023018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258276 RMS 0.000107155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000213546 RMS 0.000071820 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -6.01D-05 DEPred=-4.84D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.0363D+00 3.6025D-01 Trust test= 1.24D+00 RLast= 1.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00242 0.00438 0.00646 0.04126 0.07369 Eigenvalues --- 0.07430 0.07475 0.07810 0.07850 0.07978 Eigenvalues --- 0.10312 0.13719 0.13927 0.15762 0.15885 Eigenvalues --- 0.16000 0.16006 0.16045 0.16211 0.17116 Eigenvalues --- 0.19797 0.23101 0.27715 0.27789 0.37213 Eigenvalues --- 0.37228 0.37230 0.37230 0.37235 0.37241 Eigenvalues --- 0.37337 0.38270 0.39504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.79324901D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39049 -0.39049 Iteration 1 RMS(Cart)= 0.01305257 RMS(Int)= 0.00011617 Iteration 2 RMS(Cart)= 0.00012205 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.41394 -0.00012 0.00009 -0.00035 -0.00026 3.41368 R2 3.41276 0.00003 0.00093 -0.00017 0.00076 3.41352 R3 3.41326 -0.00004 0.00026 -0.00010 0.00016 3.41341 R4 2.04273 0.00003 0.00026 -0.00015 0.00011 2.04284 R5 2.04292 0.00004 0.00074 -0.00034 0.00040 2.04332 R6 2.04273 0.00006 0.00072 -0.00025 0.00047 2.04320 R7 2.04306 -0.00002 0.00046 -0.00034 0.00012 2.04318 R8 2.04278 0.00011 0.00069 -0.00014 0.00055 2.04333 R9 2.04266 0.00006 0.00046 -0.00017 0.00029 2.04295 R10 2.04268 0.00012 0.00078 -0.00018 0.00060 2.04329 R11 2.04253 0.00008 0.00034 0.00002 0.00036 2.04290 R12 2.04315 -0.00003 0.00047 -0.00037 0.00010 2.04325 A1 1.80120 -0.00003 -0.00055 0.00000 -0.00054 1.80065 A2 1.80151 0.00003 0.00122 -0.00078 0.00044 1.80195 A3 1.80321 -0.00011 -0.00049 -0.00100 -0.00149 1.80172 A4 1.92704 0.00011 0.00246 -0.00072 0.00174 1.92877 A5 1.87800 -0.00007 -0.00182 0.00057 -0.00125 1.87675 A6 1.87812 -0.00005 -0.00084 0.00011 -0.00073 1.87739 A7 1.93341 0.00004 0.00072 0.00043 0.00116 1.93456 A8 1.93488 -0.00002 0.00032 -0.00023 0.00009 1.93497 A9 1.91069 -0.00003 -0.00096 -0.00015 -0.00112 1.90957 A10 1.87851 -0.00009 -0.00003 -0.00081 -0.00084 1.87766 A11 1.87698 0.00006 -0.00044 0.00084 0.00041 1.87738 A12 1.92899 -0.00013 0.00144 -0.00220 -0.00076 1.92824 A13 1.90967 0.00002 -0.00076 0.00074 -0.00002 1.90965 A14 1.93411 0.00008 0.00011 0.00051 0.00063 1.93474 A15 1.93386 0.00005 -0.00035 0.00089 0.00054 1.93440 A16 1.87808 -0.00001 0.00063 -0.00078 -0.00016 1.87792 A17 1.92801 -0.00006 0.00093 -0.00118 -0.00025 1.92776 A18 1.87725 0.00003 0.00013 0.00037 0.00049 1.87775 A19 1.93500 -0.00001 -0.00093 0.00031 -0.00062 1.93438 A20 1.90972 0.00001 -0.00085 0.00083 -0.00002 1.90969 A21 1.93402 0.00003 0.00014 0.00044 0.00057 1.93459 D1 -0.96958 0.00014 0.01109 0.01353 0.02462 -0.94496 D2 1.14237 0.00021 0.01230 0.01399 0.02628 1.16865 D3 -3.08340 0.00012 0.00976 0.01417 0.02393 -3.05947 D4 0.90394 0.00002 0.01078 0.01220 0.02298 0.92692 D5 3.01589 0.00009 0.01199 0.01266 0.02464 3.04053 D6 -1.20988 0.00000 0.00945 0.01284 0.02229 -1.18759 D7 3.06498 -0.00008 0.00038 -0.01154 -0.01116 3.05382 D8 -1.16232 -0.00007 -0.00076 -0.01065 -0.01141 -1.17373 D9 0.95069 -0.00005 -0.00060 -0.01034 -0.01095 0.93974 D10 1.19275 -0.00006 -0.00060 -0.01038 -0.01098 1.18176 D11 -3.03456 -0.00006 -0.00174 -0.00949 -0.01123 -3.04579 D12 -0.92154 -0.00003 -0.00158 -0.00919 -0.01077 -0.93231 D13 -3.06279 0.00008 0.01558 -0.00154 0.01403 -3.04876 D14 -0.94827 0.00003 0.01539 -0.00236 0.01302 -0.93525 D15 1.16453 0.00006 0.01619 -0.00230 0.01389 1.17842 D16 -1.19080 0.00003 0.01523 -0.00211 0.01311 -1.17769 D17 0.92372 -0.00002 0.01503 -0.00293 0.01211 0.93583 D18 3.03653 0.00000 0.01583 -0.00287 0.01297 3.04949 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.042230 0.001800 NO RMS Displacement 0.013053 0.001200 NO Predicted change in Energy=-1.105434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.767779 0.411294 -0.797392 2 6 0 -1.345850 1.928224 -0.004939 3 1 0 -1.243748 1.857205 1.068908 4 1 0 -0.754087 2.745072 -0.394470 5 1 0 -2.380685 2.068743 -0.284933 6 6 0 0.904590 0.216644 -0.143011 7 1 0 1.289361 -0.726576 -0.505357 8 1 0 1.505232 1.024946 -0.536783 9 1 0 0.892679 0.237699 0.937802 10 6 0 -1.698219 -0.881280 0.054811 11 1 0 -1.335113 -1.835023 -0.302476 12 1 0 -1.568731 -0.796954 1.124765 13 1 0 -2.738614 -0.768068 -0.216925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.806439 0.000000 3 H 2.408377 1.081026 0.000000 4 H 2.368343 1.081276 1.780324 0.000000 5 H 2.368801 1.081215 1.780523 1.765004 0.000000 6 C 1.806355 2.830733 2.962355 3.034368 3.774049 7 H 2.368936 3.773953 3.945995 4.029927 4.618619 8 H 2.368768 3.037670 3.290561 2.843169 4.031538 9 H 2.407935 2.959332 2.684084 3.282333 3.944961 10 C 1.806299 2.832145 2.955375 3.774078 3.046937 11 H 2.369125 3.775006 3.939745 4.617719 4.041401 12 H 2.407505 2.958463 2.674565 3.939248 3.295261 13 H 2.368972 3.042157 3.283299 4.038814 2.860111 6 7 8 9 10 6 C 0.000000 7 H 1.081207 0.000000 8 H 1.081286 1.765054 0.000000 9 H 1.081084 1.780419 1.780276 0.000000 10 C 2.831816 3.043576 3.774358 2.957117 0.000000 11 H 3.041551 2.856165 4.037559 3.285959 1.081261 12 H 2.958371 3.291040 3.940725 2.676566 1.081056 13 H 3.774659 4.038502 4.618164 3.940971 1.081240 11 12 13 11 H 0.000000 12 H 1.780220 0.000000 13 H 1.765086 1.780335 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): 6.0092372 6.0034740 3.7083497 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4622356668 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.126181469 A.U. after 8 cycles Convg = 0.8620D-08 -V/T = 2.0003 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 0.000089992 0.000079206 0.000174492 2 6 -0.000045403 0.000028048 -0.000230738 3 1 0.000034806 -0.000056555 -0.000055110 4 1 -0.000091302 -0.000038576 0.000070327 5 1 0.000052777 -0.000000734 0.000102869 6 6 0.000048068 -0.000017393 -0.000073208 7 1 -0.000015577 0.000046234 0.000067834 8 1 -0.000056491 -0.000095756 0.000044619 9 1 -0.000031225 -0.000000599 -0.000080865 10 6 -0.000036418 -0.000051333 -0.000020024 11 1 -0.000017012 0.000102053 0.000019910 12 1 -0.000013738 0.000002376 -0.000057424 13 1 0.000081523 0.000003029 0.000037319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230738 RMS 0.000071668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152946 RMS 0.000057524 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.29D-05 DEPred=-1.11D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.28D-02 DXNew= 4.0363D+00 2.1842D-01 Trust test= 1.17D+00 RLast= 7.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00247 0.00340 0.00649 0.04100 0.07377 Eigenvalues --- 0.07442 0.07468 0.07832 0.07867 0.08173 Eigenvalues --- 0.10302 0.13723 0.13994 0.15763 0.15990 Eigenvalues --- 0.15999 0.16033 0.16077 0.16216 0.17141 Eigenvalues --- 0.20345 0.23145 0.27700 0.27798 0.37218 Eigenvalues --- 0.37230 0.37230 0.37231 0.37240 0.37242 Eigenvalues --- 0.37383 0.38262 0.41464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.01535440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42872 -0.58521 0.15648 Iteration 1 RMS(Cart)= 0.00405910 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.41368 -0.00009 -0.00015 -0.00040 -0.00055 3.41313 R2 3.41352 -0.00006 -0.00005 -0.00018 -0.00023 3.41329 R3 3.41341 -0.00006 -0.00004 -0.00023 -0.00027 3.41314 R4 2.04284 -0.00005 -0.00006 0.00000 -0.00005 2.04279 R5 2.04332 -0.00010 -0.00013 -0.00010 -0.00023 2.04309 R6 2.04320 -0.00008 -0.00009 -0.00004 -0.00013 2.04307 R7 2.04318 -0.00007 -0.00013 -0.00002 -0.00015 2.04303 R8 2.04333 -0.00012 -0.00004 -0.00023 -0.00027 2.04307 R9 2.04295 -0.00008 -0.00006 -0.00009 -0.00015 2.04280 R10 2.04329 -0.00010 -0.00005 -0.00014 -0.00020 2.04309 R11 2.04290 -0.00006 0.00002 -0.00011 -0.00009 2.04281 R12 2.04325 -0.00009 -0.00015 -0.00008 -0.00022 2.04302 A1 1.80065 0.00008 -0.00001 0.00060 0.00059 1.80124 A2 1.80195 -0.00005 -0.00030 -0.00010 -0.00040 1.80156 A3 1.80172 -0.00004 -0.00044 -0.00014 -0.00058 1.80114 A4 1.92877 -0.00015 -0.00024 -0.00047 -0.00071 1.92806 A5 1.87675 0.00011 0.00019 0.00067 0.00086 1.87762 A6 1.87739 0.00009 0.00002 0.00042 0.00044 1.87783 A7 1.93456 0.00000 0.00021 -0.00034 -0.00013 1.93443 A8 1.93497 -0.00001 -0.00009 -0.00040 -0.00049 1.93448 A9 1.90957 -0.00003 -0.00010 0.00018 0.00009 1.90966 A10 1.87766 0.00005 -0.00035 0.00064 0.00030 1.87796 A11 1.87738 0.00003 0.00035 -0.00004 0.00031 1.87769 A12 1.92824 -0.00007 -0.00090 0.00060 -0.00031 1.92793 A13 1.90965 0.00000 0.00030 -0.00023 0.00007 1.90972 A14 1.93474 -0.00001 0.00022 -0.00053 -0.00031 1.93443 A15 1.93440 0.00001 0.00037 -0.00040 -0.00003 1.93436 A16 1.87792 -0.00003 -0.00032 0.00031 -0.00001 1.87791 A17 1.92776 0.00000 -0.00048 0.00063 0.00015 1.92791 A18 1.87775 0.00000 0.00016 -0.00008 0.00008 1.87783 A19 1.93438 0.00002 0.00011 -0.00020 -0.00009 1.93429 A20 1.90969 0.00002 0.00033 -0.00028 0.00005 1.90974 A21 1.93459 -0.00001 0.00019 -0.00036 -0.00017 1.93442 D1 -0.94496 0.00003 0.00611 0.00198 0.00809 -0.93687 D2 1.16865 0.00001 0.00634 0.00171 0.00805 1.17670 D3 -3.05947 0.00009 0.00635 0.00249 0.00884 -3.05063 D4 0.92692 0.00000 0.00553 0.00200 0.00753 0.93445 D5 3.04053 -0.00002 0.00576 0.00172 0.00748 3.04801 D6 -1.18759 0.00005 0.00577 0.00251 0.00828 -1.17931 D7 3.05382 -0.00005 -0.00494 -0.00004 -0.00497 3.04884 D8 -1.17373 -0.00002 -0.00459 0.00001 -0.00457 -1.17831 D9 0.93974 -0.00003 -0.00445 -0.00015 -0.00460 0.93515 D10 1.18176 -0.00001 -0.00447 -0.00008 -0.00455 1.17721 D11 -3.04579 0.00002 -0.00412 -0.00003 -0.00415 -3.04994 D12 -0.93231 0.00001 -0.00398 -0.00019 -0.00417 -0.93648 D13 -3.04876 -0.00003 -0.00023 0.00026 0.00003 -3.04872 D14 -0.93525 -0.00003 -0.00058 0.00059 0.00001 -0.93524 D15 1.17842 -0.00004 -0.00053 0.00047 -0.00007 1.17835 D16 -1.17769 0.00003 -0.00048 0.00083 0.00036 -1.17733 D17 0.93583 0.00003 -0.00083 0.00116 0.00033 0.93615 D18 3.04949 0.00002 -0.00079 0.00104 0.00026 3.04975 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.012535 0.001800 NO RMS Displacement 0.004059 0.001200 NO Predicted change in Energy=-1.024587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.766922 0.412312 -0.797749 2 6 0 -1.345870 1.928266 -0.004729 3 1 0 -1.237262 1.858697 1.068547 4 1 0 -0.759690 2.747051 -0.398279 5 1 0 -2.382903 2.064642 -0.278300 6 6 0 0.904644 0.216164 -0.142098 7 1 0 1.287664 -0.729048 -0.500846 8 1 0 1.507348 1.021750 -0.537890 9 1 0 0.891997 0.240651 0.938555 10 6 0 -1.697950 -0.880524 0.053111 11 1 0 -1.334614 -1.834018 -0.304295 12 1 0 -1.569349 -0.796819 1.123174 13 1 0 -2.738058 -0.767196 -0.219200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.806150 0.000000 3 H 2.407552 1.080997 0.000000 4 H 2.368677 1.081156 1.780119 0.000000 5 H 2.368842 1.081146 1.780141 1.764907 0.000000 6 C 1.806235 2.831073 2.958266 3.039905 3.774041 7 H 2.369004 3.773984 3.941405 4.035523 4.618148 8 H 2.368807 3.040869 3.288465 2.852300 4.035971 9 H 2.407536 2.957343 2.677446 3.285915 3.941148 10 C 1.806156 2.831361 2.957478 3.774041 3.041874 11 H 2.368917 3.774208 3.940852 4.617960 4.037219 12 H 2.407453 2.957735 2.676758 3.940734 3.288459 13 H 2.368826 3.041332 3.287248 4.036823 2.854634 6 7 8 9 10 6 C 0.000000 7 H 1.081125 0.000000 8 H 1.081144 1.764915 0.000000 9 H 1.081004 1.780096 1.780074 0.000000 10 C 2.830958 3.040346 3.773839 2.957848 0.000000 11 H 3.040366 2.852356 4.035681 3.287358 1.081158 12 H 2.957649 3.287029 3.941115 2.677434 1.081008 13 H 3.773887 4.035743 4.617939 3.941250 1.081121 11 12 13 11 H 0.000000 12 H 1.780042 0.000000 13 H 1.764938 1.780092 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): 6.0083623 6.0067754 3.7093860 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4814416175 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.126182801 A.U. after 7 cycles Convg = 0.9299D-08 -V/T = 2.0003 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 0.000056772 -0.000047008 0.000025733 2 6 -0.000023747 0.000054131 -0.000021924 3 1 0.000008457 -0.000018223 -0.000013970 4 1 -0.000012108 -0.000014348 0.000015836 5 1 0.000014900 -0.000013599 0.000014227 6 6 0.000035854 0.000038990 -0.000012328 7 1 -0.000020900 0.000000367 -0.000004016 8 1 -0.000006745 -0.000011945 0.000010517 9 1 -0.000020662 -0.000003606 -0.000014683 10 6 -0.000037308 -0.000038198 0.000022170 11 1 0.000001168 0.000034722 -0.000008188 12 1 0.000004126 0.000015744 -0.000018039 13 1 0.000000192 0.000002975 0.000004665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056772 RMS 0.000023471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037343 RMS 0.000015657 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.33D-06 DEPred=-1.02D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 4.0363D+00 6.8130D-02 Trust test= 1.30D+00 RLast= 2.27D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00248 0.00317 0.00647 0.04053 0.07380 Eigenvalues --- 0.07419 0.07452 0.07828 0.07856 0.07930 Eigenvalues --- 0.10518 0.13685 0.13995 0.15760 0.15915 Eigenvalues --- 0.15995 0.16037 0.16044 0.16223 0.17216 Eigenvalues --- 0.19437 0.22898 0.27707 0.27848 0.37220 Eigenvalues --- 0.37226 0.37230 0.37235 0.37238 0.37253 Eigenvalues --- 0.37299 0.38255 0.38832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.18880260D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97082 0.11138 -0.13008 0.04788 Iteration 1 RMS(Cart)= 0.00045136 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.41313 0.00001 -0.00002 0.00009 0.00008 3.41321 R2 3.41329 -0.00002 -0.00004 0.00003 -0.00001 3.41328 R3 3.41314 0.00001 -0.00001 0.00010 0.00009 3.41323 R4 2.04279 -0.00001 -0.00002 -0.00001 -0.00003 2.04276 R5 2.04309 -0.00002 -0.00005 -0.00002 -0.00007 2.04302 R6 2.04307 -0.00002 -0.00005 -0.00001 -0.00005 2.04302 R7 2.04303 -0.00001 -0.00004 0.00003 -0.00002 2.04301 R8 2.04307 -0.00002 -0.00003 -0.00002 -0.00006 2.04301 R9 2.04280 -0.00001 -0.00003 -0.00001 -0.00004 2.04276 R10 2.04309 -0.00003 -0.00004 -0.00004 -0.00008 2.04301 R11 2.04281 -0.00002 -0.00001 -0.00003 -0.00004 2.04277 R12 2.04302 0.00000 -0.00004 0.00003 -0.00001 2.04301 A1 1.80124 0.00000 0.00001 0.00000 0.00001 1.80125 A2 1.80156 -0.00003 -0.00010 -0.00014 -0.00024 1.80131 A3 1.80114 0.00002 -0.00005 0.00015 0.00010 1.80124 A4 1.92806 -0.00004 -0.00014 -0.00015 -0.00029 1.92777 A5 1.87762 0.00002 0.00010 0.00007 0.00016 1.87778 A6 1.87783 0.00000 0.00003 -0.00005 -0.00002 1.87781 A7 1.93443 0.00001 0.00001 0.00002 0.00003 1.93446 A8 1.93448 0.00001 -0.00002 0.00000 -0.00001 1.93447 A9 1.90966 0.00001 0.00002 0.00012 0.00015 1.90981 A10 1.87796 -0.00003 -0.00007 -0.00013 -0.00020 1.87776 A11 1.87769 0.00002 0.00008 0.00006 0.00013 1.87783 A12 1.92793 -0.00003 -0.00023 0.00003 -0.00020 1.92773 A13 1.90972 0.00001 0.00009 0.00003 0.00012 1.90984 A14 1.93443 0.00002 0.00005 -0.00002 0.00003 1.93446 A15 1.93436 0.00001 0.00009 0.00002 0.00011 1.93447 A16 1.87791 -0.00003 -0.00009 -0.00008 -0.00016 1.87775 A17 1.92791 -0.00002 -0.00014 0.00000 -0.00014 1.92777 A18 1.87783 0.00001 0.00002 -0.00001 0.00002 1.87784 A19 1.93429 0.00002 0.00007 0.00009 0.00015 1.93444 A20 1.90974 0.00001 0.00010 -0.00001 0.00009 1.90984 A21 1.93442 0.00001 0.00004 0.00000 0.00003 1.93445 D1 -0.93687 -0.00001 0.00043 0.00037 0.00080 -0.93606 D2 1.17670 -0.00001 0.00042 0.00034 0.00076 1.17746 D3 -3.05063 0.00000 0.00051 0.00049 0.00101 -3.04962 D4 0.93445 0.00001 0.00035 0.00049 0.00084 0.93528 D5 3.04801 0.00001 0.00034 0.00046 0.00080 3.04881 D6 -1.17931 0.00002 0.00043 0.00061 0.00104 -1.17827 D7 3.04884 -0.00002 -0.00082 0.00053 -0.00029 3.04855 D8 -1.17831 -0.00001 -0.00071 0.00052 -0.00019 -1.17849 D9 0.93515 0.00000 -0.00069 0.00060 -0.00009 0.93506 D10 1.17721 0.00000 -0.00070 0.00063 -0.00006 1.17715 D11 -3.04994 0.00001 -0.00059 0.00063 0.00004 -3.04990 D12 -0.93648 0.00002 -0.00057 0.00071 0.00014 -0.93634 D13 -3.04872 0.00000 -0.00076 0.00041 -0.00034 -3.04907 D14 -0.93524 0.00000 -0.00082 0.00047 -0.00034 -0.93558 D15 1.17835 0.00000 -0.00084 0.00047 -0.00037 1.17798 D16 -1.17733 0.00000 -0.00080 0.00042 -0.00038 -1.17771 D17 0.93615 0.00000 -0.00086 0.00048 -0.00038 0.93577 D18 3.04975 0.00000 -0.00088 0.00047 -0.00041 3.04933 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-5.189405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8061 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8062 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8062 -DE/DX = 0.0 ! ! R4 R(2,3) 1.081 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0812 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0811 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,9) 1.081 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0812 -DE/DX = 0.0 ! ! R11 R(10,12) 1.081 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.2036 -DE/DX = 0.0 ! ! A2 A(2,1,10) 103.2215 -DE/DX = 0.0 ! ! A3 A(6,1,10) 103.1975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.4695 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.5794 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.592 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.8348 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.8376 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.4157 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.5992 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.5839 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.4621 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.419 -DE/DX = 0.0 ! ! A14 A(7,6,9) 110.8344 -DE/DX = 0.0 ! ! A15 A(8,6,9) 110.8309 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.5964 -DE/DX = 0.0 ! ! A17 A(1,10,12) 110.461 -DE/DX = 0.0 ! ! A18 A(1,10,13) 107.5916 -DE/DX = 0.0 ! ! A19 A(11,10,12) 110.8265 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.4203 -DE/DX = 0.0 ! ! A21 A(12,10,13) 110.834 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.6785 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 67.4198 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -174.7881 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.5399 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.6381 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -67.5697 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.6858 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -67.5121 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.5799 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 67.4492 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.7486 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.6566 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -174.6791 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -53.5853 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 67.5147 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -67.4561 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 53.6377 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 174.7377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.766922 0.412312 -0.797749 2 6 0 -1.345870 1.928266 -0.004729 3 1 0 -1.237262 1.858697 1.068547 4 1 0 -0.759690 2.747051 -0.398279 5 1 0 -2.382903 2.064642 -0.278300 6 6 0 0.904644 0.216164 -0.142098 7 1 0 1.287664 -0.729048 -0.500846 8 1 0 1.507348 1.021750 -0.537890 9 1 0 0.891997 0.240651 0.938555 10 6 0 -1.697950 -0.880524 0.053111 11 1 0 -1.334614 -1.834018 -0.304295 12 1 0 -1.569349 -0.796819 1.123174 13 1 0 -2.738058 -0.767196 -0.219200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.806150 0.000000 3 H 2.407552 1.080997 0.000000 4 H 2.368677 1.081156 1.780119 0.000000 5 H 2.368842 1.081146 1.780141 1.764907 0.000000 6 C 1.806235 2.831073 2.958266 3.039905 3.774041 7 H 2.369004 3.773984 3.941405 4.035523 4.618148 8 H 2.368807 3.040869 3.288465 2.852300 4.035971 9 H 2.407536 2.957343 2.677446 3.285915 3.941148 10 C 1.806156 2.831361 2.957478 3.774041 3.041874 11 H 2.368917 3.774208 3.940852 4.617960 4.037219 12 H 2.407453 2.957735 2.676758 3.940734 3.288459 13 H 2.368826 3.041332 3.287248 4.036823 2.854634 6 7 8 9 10 6 C 0.000000 7 H 1.081125 0.000000 8 H 1.081144 1.764915 0.000000 9 H 1.081004 1.780096 1.780074 0.000000 10 C 2.830958 3.040346 3.773839 2.957848 0.000000 11 H 3.040366 2.852356 4.035681 3.287358 1.081158 12 H 2.957649 3.287029 3.941115 2.677434 1.081008 13 H 3.773887 4.035743 4.617939 3.941250 1.081121 11 12 13 11 H 0.000000 12 H 1.780042 0.000000 13 H 1.764938 1.780092 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): 6.0083623 6.0067754 3.7093860 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -92.22967 -11.45881 -11.45881 -11.45879 -9.23893 Alpha occ. eigenvalues -- -6.92107 -6.92107 -6.91910 -1.34402 -1.17366 Alpha occ. eigenvalues -- -1.17363 -1.02366 -0.83930 -0.82382 -0.82380 Alpha occ. eigenvalues -- -0.78237 -0.78235 -0.76091 -0.71688 -0.71683 Alpha occ. eigenvalues -- -0.63539 Alpha virt. eigenvalues -- -0.01369 -0.01366 0.02542 0.06006 0.08810 Alpha virt. eigenvalues -- 0.08849 0.08852 0.12843 0.12853 0.15363 Alpha virt. eigenvalues -- 0.15377 0.17568 0.33577 0.35819 0.35823 Alpha virt. eigenvalues -- 0.43161 0.43162 0.44705 0.60322 0.61451 Alpha virt. eigenvalues -- 0.61455 0.64967 0.70951 0.70960 0.80667 Alpha virt. eigenvalues -- 0.82442 0.84023 0.84036 0.91689 0.91690 Alpha virt. eigenvalues -- 0.92656 0.93132 0.97881 0.97951 0.97956 Alpha virt. eigenvalues -- 0.99607 0.99610 1.09086 1.09089 1.33523 Alpha virt. eigenvalues -- 1.35852 1.35871 1.48792 1.51919 1.51921 Alpha virt. eigenvalues -- 1.59960 1.59965 1.68158 2.06893 2.12656 Alpha virt. eigenvalues -- 2.12658 2.13079 2.15454 2.16979 2.16987 Alpha virt. eigenvalues -- 2.20214 2.20216 2.23283 2.25082 2.25084 Alpha virt. eigenvalues -- 2.47066 2.47185 2.47190 2.47817 2.49428 Alpha virt. eigenvalues -- 2.49431 2.72060 2.75729 2.75733 2.94701 Alpha virt. eigenvalues -- 2.94706 2.97341 2.98293 2.98840 2.98843 Alpha virt. eigenvalues -- 3.33047 3.38051 3.38053 3.58186 3.59485 Alpha virt. eigenvalues -- 3.59486 3.60809 3.61938 3.61940 4.12250 Alpha virt. eigenvalues -- 4.62970 4.66099 4.66100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.931562 0.254928 -0.039523 -0.034692 -0.034682 0.254961 2 C 0.254928 5.182005 0.388545 0.393633 0.393637 -0.040089 3 H -0.039523 0.388545 0.476643 -0.016614 -0.016613 -0.002754 4 H -0.034692 0.393633 -0.016614 0.444301 -0.012439 -0.000504 5 H -0.034682 0.393637 -0.016613 -0.012439 0.444225 0.002057 6 C 0.254961 -0.040089 -0.002754 -0.000504 0.002057 5.182003 7 H -0.034666 0.002057 -0.000023 -0.000018 -0.000035 0.393637 8 H -0.034692 -0.000498 -0.000128 0.001214 -0.000019 0.393635 9 H -0.039532 -0.002761 0.003258 -0.000129 -0.000022 0.388543 10 C 0.254923 -0.040058 -0.002762 0.002057 -0.000494 -0.040102 11 H -0.034667 0.002056 -0.000022 -0.000035 -0.000019 -0.000504 12 H -0.039535 -0.002762 0.003262 -0.000022 -0.000128 -0.002758 13 H -0.034687 -0.000495 -0.000129 -0.000019 0.001209 0.002058 7 8 9 10 11 12 1 S -0.034666 -0.034692 -0.039532 0.254923 -0.034667 -0.039535 2 C 0.002057 -0.000498 -0.002761 -0.040058 0.002056 -0.002762 3 H -0.000023 -0.000128 0.003258 -0.002762 -0.000022 0.003262 4 H -0.000018 0.001214 -0.000129 0.002057 -0.000035 -0.000022 5 H -0.000035 -0.000019 -0.000022 -0.000494 -0.000019 -0.000128 6 C 0.393637 0.393635 0.388543 -0.040102 -0.000504 -0.002758 7 H 0.444240 -0.012435 -0.016615 -0.000501 0.001214 -0.000128 8 H -0.012435 0.444284 -0.016621 0.002058 -0.000019 -0.000022 9 H -0.016615 -0.016621 0.476687 -0.002756 -0.000128 0.003258 10 C -0.000501 0.002058 -0.002756 5.182026 0.393631 0.388547 11 H 0.001214 -0.000019 -0.000128 0.393631 0.444258 -0.016624 12 H -0.000128 -0.000022 0.003258 0.388547 -0.016624 0.476697 13 H -0.000019 -0.000035 -0.000023 0.393640 -0.012434 -0.016616 13 1 S -0.034687 2 C -0.000495 3 H -0.000129 4 H -0.000019 5 H 0.001209 6 C 0.002058 7 H -0.000019 8 H -0.000035 9 H -0.000023 10 C 0.393640 11 H -0.012434 12 H -0.016616 13 H 0.444250 Mulliken atomic charges: 1 1 S 0.630302 2 C -0.530198 3 H 0.206858 4 H 0.223268 5 H 0.223324 6 C -0.530183 7 H 0.223294 8 H 0.223278 9 H 0.206842 10 C -0.530207 11 H 0.223292 12 H 0.206832 13 H 0.223300 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.630302 2 C 0.123251 6 C 0.123231 10 C 0.123216 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 529.9021 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4457 Y= 2.0204 Z= -0.4430 Tot= 4.0189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1524 YY= -22.7337 ZZ= -31.4264 XY= -1.4565 XZ= -0.2337 YZ= -0.2798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9518 YY= 2.3704 ZZ= -6.3222 XY= -1.4565 XZ= -0.2337 YZ= -0.2798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.1804 YYY= -28.3385 ZZZ= 32.9426 XYY= 14.1879 XXY= -9.7743 XXZ= 6.2193 XZZ= 23.8515 YZZ= -13.0055 YYZ= 5.7431 XYZ= 0.0741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -276.5930 YYYY= -220.0348 ZZZZ= -100.1162 XXXY= 23.7457 XXXZ= -8.2592 YYYX= 17.6734 YYYZ= 8.5365 ZZZX= -19.4515 ZZZY= 14.5449 XXYY= -79.4397 XXZZ= -70.2869 YYZZ= -57.3594 XXYZ= 1.9240 YYXZ= -4.8242 ZZXY= 10.0387 N-N= 1.874814416175D+02 E-N=-1.586777116404D+03 KE= 5.159676323101D+02 1\1\GINC-CX1-15-37-1\FOpt\RHF\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\24-Jan -2013\0\\# opt hf/6-31g(d,p) nosymm geom=connectivity\\sulphur cation opt\\1,1\S,-0.7669222729,0.4123121714,-0.7977486077\C,-1.3458700365,1. 928265842,-0.0047285216\H,-1.2372618982,1.8586974063,1.0685467908\H,-0 .7596900507,2.7470506843,-0.3982791575\H,-2.3829028614,2.0646421181,-0 .2783000377\C,0.9046437717,0.2161644498,-0.1420979575\H,1.2876644482,- 0.7290479562,-0.5008455831\H,1.5073478616,1.0217497745,-0.5378901645\H ,0.8919969133,0.2406507044,0.9385546524\C,-1.6979496074,-0.8805243172, 0.0531108551\H,-1.3346135325,-1.8340177643,-0.3042953658\H,-1.56934896 2,-0.7968193601,1.1231736144\H,-2.7380581431,-0.767196093,-0.219200487 2\\Version=EM64L-G09RevC.01\HF=-516.1261828\RMSD=9.299e-09\RMSF=2.347e -05\Dipole=0.0260667,0.0044474,0.372173\Quadrupole=2.9380437,1.7623675 ,-4.7004112,-1.082837,-0.173766,-0.2080292\PG=C01 [X(C3H9S1)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 6 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 15:31:29 2013.