Entering Link 1 = C:\G09W\l1.exe PID= 4624. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\SCH33_opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- SCH33+ optimisation ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.91032 2.40164 0. H -1.08866 2.71052 1.00881 H -0.33205 3.14735 -0.5044 H -1.84526 2.2737 -0.5044 C 1.56467 0.97269 -0.00277 H 1.92144 -0.03415 0.05958 H 1.91982 1.4216 -0.90679 H 1.92275 1.53063 0.8371 C -0.91032 -0.45624 0.00277 H -0.84822 -0.90582 -0.96621 H -0.48148 -1.11427 0.72941 H -1.93626 -0.27529 0.24691 S -0.08532 0.9727 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.65 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.65 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.65 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,13,9) 120.0 estimate D2E/DX2 ! ! A21 A(5,13,9) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -90.1111 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 89.8889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 29.8889 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -150.1111 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 149.8889 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -30.1111 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 176.478 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -3.522 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -63.522 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 116.478 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 56.478 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -123.522 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 106.0852 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -73.9148 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -133.9148 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 46.0852 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -13.9148 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 166.0852 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910324 2.401638 0.000000 2 1 0 -1.088658 2.710520 1.008806 3 1 0 -0.332053 3.147346 -0.504403 4 1 0 -1.845262 2.273695 -0.504403 5 6 0 1.564673 0.972695 -0.002771 6 1 0 1.921444 -0.034145 0.059580 7 1 0 1.919823 1.421599 -0.906792 8 1 0 1.922752 1.530630 0.837103 9 6 0 -0.910322 -0.456244 0.002771 10 1 0 -0.848223 -0.905819 -0.966211 11 1 0 -0.481481 -1.114270 0.729406 12 1 0 -1.936260 -0.275290 0.246915 13 16 0 -0.085324 0.972696 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.857884 3.329187 2.928876 3.684005 0.000000 6 H 3.735706 4.182694 3.939316 4.453345 1.070000 7 H 3.129294 3.792332 2.865495 3.881217 1.070000 8 H 3.079889 3.238859 3.081810 4.068133 1.070000 9 C 2.857884 3.327508 3.684764 2.929831 2.857884 10 H 3.446258 4.127519 4.111915 3.364025 3.206104 11 H 3.616289 3.882750 4.439142 3.854930 3.013013 12 H 2.877404 3.195930 3.853881 2.658963 3.725097 13 S 1.650000 2.245974 2.245974 2.245974 1.650000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.863616 3.516151 3.559506 0.000000 10 H 3.079467 3.616971 4.106888 1.070000 0.000000 11 H 2.718342 3.856686 3.575951 1.070000 1.747303 12 H 3.869771 4.368048 4.301353 1.070000 1.747303 13 S 2.245974 2.245974 2.245974 1.650000 2.245974 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.245974 2.245974 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404827 1.599567 0.000000 2 1 0 -0.496127 1.944372 1.008798 3 1 0 0.356504 2.160160 -0.501011 4 1 0 -1.337380 1.731464 -0.507787 5 6 0 1.587677 -0.449194 0.002771 6 1 0 1.656638 -1.515192 0.064366 7 1 0 2.055015 -0.113071 -0.899180 8 1 0 2.080960 -0.010615 0.844923 9 6 0 -1.182850 -1.150373 -0.002771 10 1 0 -1.241844 -1.598951 -0.972409 11 1 0 -0.952078 -1.900983 0.724023 12 1 0 -2.121688 -0.697184 0.238277 13 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8119428 6.8119427 3.6319162 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0426820776 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065825. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.596234993 A.U. after 11 cycles Convg = 0.3424D-08 -V/T = 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13528 -10.41105 -10.41076 -10.41010 -8.20635 Alpha occ. eigenvalues -- -6.17007 -6.17004 -6.15972 -1.11564 -0.95930 Alpha occ. eigenvalues -- -0.95844 -0.79805 -0.69152 -0.69116 -0.68534 Alpha occ. eigenvalues -- -0.62914 -0.62797 -0.61707 -0.61455 -0.61341 Alpha occ. eigenvalues -- -0.43441 Alpha virt. eigenvalues -- -0.16412 -0.12085 -0.11565 -0.09420 -0.04587 Alpha virt. eigenvalues -- -0.04282 -0.03789 -0.03131 -0.02050 -0.00744 Alpha virt. eigenvalues -- 0.04999 0.05805 0.15117 0.18907 0.18922 Alpha virt. eigenvalues -- 0.20142 0.30144 0.30814 0.35738 0.40802 Alpha virt. eigenvalues -- 0.42751 0.44326 0.45559 0.47831 0.50187 Alpha virt. eigenvalues -- 0.56729 0.57693 0.65819 0.66520 0.66990 Alpha virt. eigenvalues -- 0.68253 0.69156 0.70142 0.70796 0.73587 Alpha virt. eigenvalues -- 0.73711 0.79667 0.87276 0.87798 1.04796 Alpha virt. eigenvalues -- 1.07898 1.09080 1.21260 1.29118 1.30644 Alpha virt. eigenvalues -- 1.31785 1.54297 1.55496 1.83505 1.83613 Alpha virt. eigenvalues -- 1.83828 1.86670 1.87829 1.88265 1.88510 Alpha virt. eigenvalues -- 1.89544 1.89705 1.94005 2.00802 2.01053 Alpha virt. eigenvalues -- 2.11388 2.15807 2.18459 2.19624 2.22846 Alpha virt. eigenvalues -- 2.23766 2.43198 2.46502 2.47053 2.63669 Alpha virt. eigenvalues -- 2.64994 2.66027 2.66696 2.69608 2.70450 Alpha virt. eigenvalues -- 3.01628 3.05889 3.06372 3.23590 3.23730 Alpha virt. eigenvalues -- 3.24430 3.24702 3.25202 3.25382 3.76709 Alpha virt. eigenvalues -- 4.16229 4.29066 4.29689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086565 0.403302 0.385736 0.386610 -0.038817 0.002393 2 H 0.403302 0.506500 -0.026531 -0.026515 0.000394 -0.000020 3 H 0.385736 -0.026531 0.468617 -0.005757 -0.002638 0.000030 4 H 0.386610 -0.026515 -0.005757 0.465420 0.002101 -0.000057 5 C -0.038817 0.000394 -0.002638 0.002101 5.089313 0.381785 6 H 0.002393 -0.000020 0.000030 -0.000057 0.381785 0.451136 7 H -0.001554 -0.000695 0.002927 0.000254 0.397114 -0.013410 8 H -0.000877 0.002232 -0.001735 -0.000146 0.396355 -0.011509 9 C -0.037911 0.000502 0.002346 -0.003456 -0.038168 -0.003756 10 H 0.001094 -0.000337 0.000109 0.000997 -0.000116 -0.000164 11 H 0.002035 0.000369 -0.000098 -0.000191 -0.002568 0.000816 12 H -0.003718 0.000755 -0.000036 -0.000407 0.002469 0.000066 13 S 0.282168 -0.073966 -0.038206 -0.035623 0.280247 -0.024955 7 8 9 10 11 12 1 C -0.001554 -0.000877 -0.037911 0.001094 0.002035 -0.003718 2 H -0.000695 0.002232 0.000502 -0.000337 0.000369 0.000755 3 H 0.002927 -0.001735 0.002346 0.000109 -0.000098 -0.000036 4 H 0.000254 -0.000146 -0.003456 0.000997 -0.000191 -0.000407 5 C 0.397114 0.396355 -0.038168 -0.000116 -0.002568 0.002469 6 H -0.013410 -0.011509 -0.003756 -0.000164 0.000816 0.000066 7 H 0.494796 -0.033609 0.001597 0.000919 -0.000400 -0.000082 8 H -0.033609 0.492111 0.001530 -0.000294 0.000754 -0.000013 9 C 0.001597 0.001530 5.080370 0.402255 0.391164 0.382971 10 H 0.000919 -0.000294 0.402255 0.504717 -0.032300 -0.019300 11 H -0.000400 0.000754 0.391164 -0.032300 0.482418 -0.007469 12 H -0.000082 -0.000013 0.382971 -0.019300 -0.007469 0.457130 13 S -0.062457 -0.059852 0.287269 -0.071566 -0.049012 -0.028335 13 1 C 0.282168 2 H -0.073966 3 H -0.038206 4 H -0.035623 5 C 0.280247 6 H -0.024955 7 H -0.062457 8 H -0.059852 9 C 0.287269 10 H -0.071566 11 H -0.049012 12 H -0.028335 13 S 15.130828 Mulliken atomic charges: 1 1 C -0.467027 2 H 0.214011 3 H 0.215236 4 H 0.216769 5 C -0.467472 6 H 0.217643 7 H 0.214600 8 H 0.215051 9 C -0.466712 10 H 0.213985 11 H 0.214483 12 H 0.215970 13 S 0.463462 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178990 5 C 0.179823 9 C 0.177725 13 S 0.463462 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 392.7073 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0273 Y= -0.0155 Z= -0.0055 Tot= 0.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0553 YY= -22.1876 ZZ= -30.5173 XY= -0.2489 XZ= -0.0026 YZ= -0.3390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8648 YY= 2.7325 ZZ= -5.5973 XY= -0.2489 XZ= -0.0026 YZ= -0.3390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9913 YYY= 2.1233 ZZZ= 0.1480 XYY= -2.1262 XXY= -2.7302 XXZ= -0.2978 XZZ= 0.7202 YZZ= 0.3771 YYZ= 0.0525 XYZ= -0.1480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.4388 YYYY= -198.2769 ZZZZ= -48.6519 XXXY= -1.8557 XXXZ= -0.2249 YYYX= -1.6710 YYYZ= -3.8588 ZZZX= -0.0495 ZZZY= 2.3723 XXYY= -66.1200 XXZZ= -41.7191 YYZZ= -40.9669 XXYZ= -1.4491 YYXZ= -0.2210 ZZXY= 1.4753 N-N= 1.970426820776D+02 E-N=-1.606304411728D+03 KE= 5.161643907044D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031607896 0.056862147 0.012503299 2 1 -0.006219123 0.011632132 0.013028806 3 1 0.006154483 0.011953452 -0.010091292 4 1 -0.012835021 0.000687647 -0.010084126 5 6 0.064360419 0.012316207 -0.001682449 6 1 0.005251604 -0.014801611 0.001217340 7 1 0.011413431 0.003689972 -0.013525484 8 1 0.010876490 0.005156824 0.013249182 9 6 -0.025450410 -0.062202684 -0.008496405 10 1 -0.004672151 -0.011905022 -0.013036896 11 1 0.001408957 -0.011511836 0.012703474 12 1 -0.014707194 0.001813820 0.005474531 13 16 -0.003973589 -0.003691049 -0.001259978 ------------------------------------------------------------------- Cartesian Forces: Max 0.064360419 RMS 0.020237795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094282519 RMS 0.023849290 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 --- 0.02355 0.02355 0.02355 0.02355 0.08419 Eigenvalues --- 0.08419 0.08419 0.08419 0.08419 0.08419 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 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42649 0.42649 0.42649 RFO step: Lambda=-6.21086596D-02 EMin= 2.35451382D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.09131587 RMS(Int)= 0.00055208 Iteration 2 RMS(Cart)= 0.00041679 RMS(Int)= 0.00025141 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01668 0.00000 0.03127 0.03127 2.05327 R2 2.02201 0.01642 0.00000 0.03078 0.03078 2.05279 R3 2.02201 0.01589 0.00000 0.02979 0.02979 2.05179 R4 3.11805 0.09252 0.00000 0.15423 0.15423 3.27228 R5 2.02201 0.01575 0.00000 0.02953 0.02953 2.05154 R6 2.02201 0.01676 0.00000 0.03143 0.03143 2.05343 R7 2.02201 0.01673 0.00000 0.03137 0.03137 2.05337 R8 3.11805 0.09190 0.00000 0.15321 0.15321 3.27126 R9 2.02201 0.01654 0.00000 0.03101 0.03101 2.05301 R10 2.02201 0.01627 0.00000 0.03051 0.03051 2.05251 R11 2.02201 0.01566 0.00000 0.02936 0.02936 2.05137 R12 3.11805 0.09428 0.00000 0.15717 0.15717 3.27522 A1 1.91063 -0.00402 0.00000 -0.01154 -0.01179 1.89885 A2 1.91063 -0.00359 0.00000 -0.00928 -0.00957 1.90106 A3 1.91063 0.01255 0.00000 0.04957 0.04929 1.95992 A4 1.91063 -0.00435 0.00000 -0.02301 -0.02312 1.88752 A5 1.91063 -0.00032 0.00000 -0.00311 -0.00330 1.90733 A6 1.91063 -0.00028 0.00000 -0.00263 -0.00284 1.90779 A7 1.91063 -0.00406 0.00000 -0.01761 -0.01746 1.89318 A8 1.91063 -0.00411 0.00000 -0.01884 -0.01871 1.89192 A9 1.91063 -0.00409 0.00000 -0.01824 -0.01810 1.89253 A10 1.91063 -0.00376 0.00000 -0.00731 -0.00815 1.90248 A11 1.91063 0.00864 0.00000 0.03356 0.03317 1.94380 A12 1.91063 0.00738 0.00000 0.02844 0.02803 1.93867 A13 1.91063 -0.00376 0.00000 -0.00777 -0.00850 1.90213 A14 1.91063 -0.00404 0.00000 -0.01467 -0.01459 1.89604 A15 1.91063 0.01135 0.00000 0.04472 0.04437 1.95500 A16 1.91063 -0.00458 0.00000 -0.02297 -0.02297 1.88767 A17 1.91063 0.00411 0.00000 0.01502 0.01462 1.92525 A18 1.91063 -0.00308 0.00000 -0.01433 -0.01429 1.89635 A19 2.09440 -0.00373 0.00000 -0.00973 -0.00973 2.08466 A20 2.09440 0.00283 0.00000 0.00739 0.00739 2.10179 A21 2.09440 0.00090 0.00000 0.00234 0.00234 2.09673 D1 -1.57274 0.00027 0.00000 0.00186 0.00187 -1.57086 D2 1.56886 0.00020 0.00000 0.00119 0.00121 1.57007 D3 0.52166 0.00284 0.00000 0.01617 0.01623 0.53789 D4 -2.61993 0.00277 0.00000 0.01551 0.01556 -2.60437 D5 2.61605 -0.00285 0.00000 -0.01552 -0.01559 2.60047 D6 -0.52554 -0.00292 0.00000 -0.01618 -0.01625 -0.54179 D7 3.08012 -0.00030 0.00000 -0.00178 -0.00177 3.07835 D8 -0.06147 -0.00023 0.00000 -0.00112 -0.00111 -0.06258 D9 -1.10867 -0.00249 0.00000 -0.01397 -0.01436 -1.12303 D10 2.03292 -0.00242 0.00000 -0.01330 -0.01370 2.01923 D11 0.98573 0.00272 0.00000 0.01505 0.01543 1.00116 D12 -2.15587 0.00279 0.00000 0.01571 0.01609 -2.13977 D13 1.85154 -0.00154 0.00000 -0.00845 -0.00876 1.84277 D14 -1.29006 -0.00161 0.00000 -0.00911 -0.00943 -1.29949 D15 -2.33725 0.00332 0.00000 0.01862 0.01891 -2.31835 D16 0.80434 0.00325 0.00000 0.01796 0.01824 0.82258 D17 -0.24286 -0.00166 0.00000 -0.00909 -0.00905 -0.25191 D18 2.89873 -0.00173 0.00000 -0.00975 -0.00972 2.88901 Item Value Threshold Converged? Maximum Force 0.094283 0.000450 NO RMS Force 0.023849 0.000300 NO Maximum Displacement 0.215099 0.001800 NO RMS Displacement 0.091286 0.001200 NO Predicted change in Energy=-3.287386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951177 2.471815 0.012698 2 1 0 -1.154052 2.822312 1.020952 3 1 0 -0.368773 3.225667 -0.509352 4 1 0 -1.892971 2.347946 -0.513192 5 6 0 1.644202 0.986657 -0.004732 6 1 0 1.996699 -0.038553 0.052550 7 1 0 2.033648 1.434255 -0.915091 8 1 0 2.032660 1.531243 0.851552 9 6 0 -0.943687 -0.535096 -0.006206 10 1 0 -0.913230 -1.016729 -0.979542 11 1 0 -0.525502 -1.209823 0.735126 12 1 0 -1.980236 -0.346060 0.254989 13 16 0 -0.086797 0.971418 0.000246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086546 0.000000 3 H 1.086289 1.766688 0.000000 4 H 1.085762 1.767660 1.758860 0.000000 5 C 2.990316 3.500269 3.052848 3.824034 0.000000 6 H 3.872145 4.364582 4.070176 4.598367 1.085629 7 H 3.293403 3.979497 3.024138 4.051505 1.086631 8 H 3.239079 3.442483 3.238829 4.235577 1.086599 9 C 3.006980 3.517314 3.837581 3.077354 3.002150 10 H 3.627109 4.335689 4.302957 3.535309 3.391794 11 H 3.775919 4.090829 4.609432 4.010734 3.174827 12 H 3.009666 3.362716 3.992276 2.802746 3.870419 13 S 1.731617 2.367843 2.328270 2.328242 1.731074 6 7 8 9 10 6 H 0.000000 7 H 1.762628 0.000000 8 H 1.761806 1.769304 0.000000 9 C 2.982595 3.683604 3.723460 0.000000 10 H 3.238784 3.833479 4.303874 1.086407 0.000000 11 H 2.863438 4.032817 3.751159 1.086143 1.768532 12 H 3.993940 4.544213 4.470290 1.085537 1.764190 13 S 2.315974 2.355493 2.351644 1.733173 2.365524 11 12 13 11 H 0.000000 12 H 1.758656 0.000000 13 S 2.343144 2.320723 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072152 1.359179 0.002828 2 1 0 1.326113 1.681754 1.008826 3 1 0 1.986231 1.094772 -0.521169 4 1 0 0.606800 2.185984 -0.525110 5 6 0 0.652739 -1.601577 -0.000226 6 1 0 -0.169064 -2.308147 0.062932 7 1 0 1.209587 -1.801742 -0.911611 8 1 0 1.305311 -1.757207 0.854541 9 6 0 -1.718598 0.239526 -0.001722 10 1 0 -2.158068 0.028760 -0.972662 11 1 0 -2.188173 -0.395392 0.743990 12 1 0 -1.925654 1.273585 0.255654 13 16 0 -0.001928 0.000929 -0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2554792 6.1874162 3.3030424 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.9509204587 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.629247339 A.U. after 13 cycles Convg = 0.2412D-08 -V/T = 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018780767 0.031732675 0.006244415 2 1 0.000307562 -0.000300369 0.004164525 3 1 0.003351547 0.000753574 -0.004469173 4 1 -0.002511710 -0.001991034 -0.004418574 5 6 0.036765854 0.006730330 -0.000805325 6 1 -0.001128217 -0.005571526 0.000555245 7 1 -0.000332757 0.000185352 -0.004664045 8 1 -0.000386862 0.000475465 0.004807682 9 6 -0.013996631 -0.034919956 -0.004049113 10 1 0.000212085 0.000553367 -0.004432805 11 1 0.001375325 -0.000262886 0.005129949 12 1 -0.003751626 0.003653671 0.002673783 13 16 -0.001123803 -0.001038662 -0.000736563 ------------------------------------------------------------------- Cartesian Forces: Max 0.036765854 RMS 0.010706931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034975972 RMS 0.008816958 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= -3.30D-02 DEPred=-3.29D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1400D-01 Trust test= 1.00D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02354 0.02355 0.02355 0.02355 0.08091 Eigenvalues --- 0.08091 0.08113 0.08435 0.08439 0.08466 Eigenvalues --- 0.15854 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16834 0.25000 Eigenvalues --- 0.25021 0.36755 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37494 Eigenvalues --- 0.38424 0.42649 0.42661 RFO step: Lambda=-4.52168651D-03 EMin= 2.35448580D-02 Quartic linear search produced a step of 0.71894. Iteration 1 RMS(Cart)= 0.05645638 RMS(Int)= 0.00086907 Iteration 2 RMS(Cart)= 0.00094996 RMS(Int)= 0.00047610 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00047610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05327 0.00371 0.02248 -0.00636 0.01612 2.06939 R2 2.05279 0.00447 0.02213 -0.00253 0.01960 2.07239 R3 2.05179 0.00455 0.02141 -0.00142 0.01999 2.07178 R4 3.27228 0.03498 0.11089 0.02367 0.13456 3.40684 R5 2.05154 0.00492 0.02123 0.00047 0.02171 2.07325 R6 2.05343 0.00386 0.02259 -0.00577 0.01682 2.07026 R7 2.05337 0.00389 0.02255 -0.00559 0.01696 2.07033 R8 3.27126 0.03493 0.11015 0.02427 0.13442 3.40567 R9 2.05301 0.00373 0.02229 -0.00605 0.01624 2.06925 R10 2.05251 0.00419 0.02193 -0.00357 0.01836 2.07088 R11 2.05137 0.00486 0.02111 0.00032 0.02143 2.07279 R12 3.27522 0.03492 0.11300 0.02123 0.13423 3.40945 A1 1.89885 0.00310 -0.00847 0.04701 0.03834 1.93718 A2 1.90106 0.00290 -0.00688 0.04630 0.03921 1.94027 A3 1.95992 -0.00086 0.03544 -0.03421 0.00102 1.96095 A4 1.88752 0.00079 -0.01662 0.00743 -0.01070 1.87681 A5 1.90733 -0.00343 -0.00237 -0.03825 -0.04138 1.86596 A6 1.90779 -0.00240 -0.00204 -0.02631 -0.02911 1.87868 A7 1.89318 0.00181 -0.01255 0.02358 0.01054 1.90372 A8 1.89192 0.00156 -0.01345 0.01887 0.00467 1.89660 A9 1.89253 -0.00418 -0.01301 -0.04019 -0.05379 1.83874 A10 1.90248 0.00337 -0.00586 0.05749 0.05093 1.95341 A11 1.94380 -0.00109 0.02385 -0.02857 -0.00533 1.93847 A12 1.93867 -0.00136 0.02015 -0.02936 -0.00992 1.92875 A13 1.90213 0.00349 -0.00611 0.05798 0.05129 1.95342 A14 1.89604 0.00266 -0.01049 0.03624 0.02546 1.92150 A15 1.95500 -0.00116 0.03190 -0.03471 -0.00327 1.95174 A16 1.88767 0.00114 -0.01651 0.01270 -0.00510 1.88257 A17 1.92525 -0.00175 0.01051 -0.02711 -0.01746 1.90779 A18 1.89635 -0.00427 -0.01027 -0.04300 -0.05401 1.84234 A19 2.08466 -0.00021 -0.00700 0.00560 -0.00141 2.08325 A20 2.10179 0.00017 0.00532 -0.00418 0.00113 2.10292 A21 2.09673 0.00004 0.00168 -0.00142 0.00025 2.09699 D1 -1.57086 0.00024 0.00135 0.00801 0.00937 -1.56150 D2 1.57007 0.00014 0.00087 0.00156 0.00244 1.57251 D3 0.53789 0.00124 0.01167 0.01880 0.02989 0.56778 D4 -2.60437 0.00114 0.01119 0.01235 0.02296 -2.58141 D5 2.60047 -0.00121 -0.01121 -0.00997 -0.02061 2.57986 D6 -0.54179 -0.00131 -0.01168 -0.01642 -0.02753 -0.56932 D7 3.07835 -0.00019 -0.00127 -0.00430 -0.00546 3.07289 D8 -0.06258 -0.00008 -0.00080 0.00213 0.00144 -0.06114 D9 -1.12303 -0.00127 -0.01032 -0.01801 -0.02840 -1.15143 D10 2.01923 -0.00116 -0.00985 -0.01158 -0.02150 1.99773 D11 1.00116 0.00133 0.01110 0.01518 0.02623 1.02739 D12 -2.13977 0.00144 0.01157 0.02161 0.03313 -2.10664 D13 1.84277 -0.00083 -0.00630 -0.00861 -0.01501 1.82776 D14 -1.29949 -0.00094 -0.00678 -0.01510 -0.02199 -1.32148 D15 -2.31835 0.00160 0.01359 0.02267 0.03594 -2.28240 D16 0.82258 0.00150 0.01311 0.01618 0.02896 0.85154 D17 -0.25191 -0.00060 -0.00651 -0.00366 -0.00973 -0.26164 D18 2.88901 -0.00071 -0.00699 -0.01015 -0.01671 2.87231 Item Value Threshold Converged? Maximum Force 0.034976 0.000450 NO RMS Force 0.008817 0.000300 NO Maximum Displacement 0.137959 0.001800 NO RMS Displacement 0.056053 0.001200 NO Predicted change in Energy=-5.833528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993686 2.529754 0.026355 2 1 0 -1.192983 2.876612 1.045749 3 1 0 -0.391990 3.260921 -0.526835 4 1 0 -1.926220 2.380480 -0.530475 5 6 0 1.717207 1.001942 -0.006886 6 1 0 2.024665 -0.049843 0.046792 7 1 0 2.101948 1.440541 -0.934139 8 1 0 2.094742 1.523315 0.879633 9 6 0 -0.965863 -0.601270 -0.016059 10 1 0 -0.948166 -1.069417 -1.005782 11 1 0 -0.546368 -1.257755 0.754629 12 1 0 -1.997738 -0.363329 0.269868 13 16 0 -0.084762 0.973100 -0.002850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095077 0.000000 3 H 1.096660 1.806185 0.000000 4 H 1.096341 1.807835 1.768913 0.000000 5 C 3.111953 3.618236 3.134014 3.930531 0.000000 6 H 3.970538 4.462657 4.138891 4.674313 1.097116 7 H 3.419339 4.103513 3.114386 4.156028 1.095533 8 H 3.358479 3.559233 3.343839 4.346409 1.095572 9 C 3.131435 3.643444 3.937860 3.174546 3.125578 10 H 3.744518 4.454196 4.392101 3.617222 3.520304 11 H 3.882744 4.194741 4.699406 4.097834 3.287842 12 H 3.072026 3.427366 4.043309 2.859047 3.967540 13 S 1.802822 2.439482 2.367081 2.376989 1.802204 6 7 8 9 10 6 H 0.000000 7 H 1.785902 0.000000 8 H 1.781393 1.815674 0.000000 9 C 3.041591 3.797806 3.831896 0.000000 10 H 3.314388 3.950724 4.419993 1.095001 0.000000 11 H 2.927506 4.140811 3.837374 1.095860 1.815479 12 H 4.040762 4.637996 4.547486 1.096875 1.796509 13 S 2.344900 2.422293 2.414902 1.804204 2.433766 11 12 13 11 H 0.000000 12 H 1.772419 0.000000 13 S 2.400743 2.349445 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135026 1.400088 0.009038 2 1 0 1.396917 1.715758 1.024399 3 1 0 2.027228 1.090925 -0.548686 4 1 0 0.662531 2.216382 -0.549869 5 6 0 0.660542 -1.675467 0.000206 6 1 0 -0.214952 -2.333493 0.064839 7 1 0 1.199723 -1.887246 -0.929647 8 1 0 1.288071 -1.839008 0.883234 9 6 0 -1.785485 0.270341 -0.004080 10 1 0 -2.224666 0.082073 -0.989323 11 1 0 -2.246261 -0.348350 0.774262 12 1 0 -1.924400 1.321786 0.275745 13 16 0 -0.001543 0.000713 -0.002246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8374979 5.7776166 3.0805392 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1672935451 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065867. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.638236639 A.U. after 11 cycles Convg = 0.5352D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007597084 0.012311491 -0.001904045 2 1 0.002006880 -0.003619778 -0.002452549 3 1 -0.000279528 -0.002864885 0.001858558 4 1 0.002648717 -0.001210179 0.001919696 5 6 0.014271349 -0.002127650 0.000681315 6 1 -0.001724802 0.002210345 -0.000220644 7 1 -0.003701882 -0.000551038 0.002514287 8 1 -0.003371661 -0.000751302 -0.002474389 9 6 -0.008552500 -0.011834505 0.002250849 10 1 0.001819577 0.003661822 0.002476509 11 1 0.000462111 0.003083978 -0.002428686 12 1 0.002675295 0.000532899 -0.001096266 13 16 0.001343529 0.001158803 -0.001124636 ------------------------------------------------------------------- Cartesian Forces: Max 0.014271349 RMS 0.004485645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005722645 RMS 0.002394401 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.99D-03 DEPred=-5.83D-03 R= 1.54D+00 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 8.4853D-01 8.7105D-01 Trust test= 1.54D+00 RLast= 2.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02352 0.02355 0.02355 0.02355 0.08099 Eigenvalues --- 0.08124 0.08147 0.08772 0.08832 0.08840 Eigenvalues --- 0.14097 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16294 0.24964 Eigenvalues --- 0.24999 0.28274 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37257 Eigenvalues --- 0.40720 0.42649 0.42656 RFO step: Lambda=-1.18621646D-03 EMin= 2.35193602D-02 Quartic linear search produced a step of 0.17941. Iteration 1 RMS(Cart)= 0.01102792 RMS(Int)= 0.00023627 Iteration 2 RMS(Cart)= 0.00019303 RMS(Int)= 0.00014861 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06939 -0.00380 0.00289 -0.01119 -0.00830 2.06109 R2 2.07239 -0.00300 0.00352 -0.00907 -0.00556 2.06683 R3 2.07178 -0.00306 0.00359 -0.00936 -0.00577 2.06602 R4 3.40684 0.00560 0.02414 0.01254 0.03668 3.44352 R5 2.07325 -0.00262 0.00389 -0.00815 -0.00425 2.06900 R6 2.07026 -0.00365 0.00302 -0.01079 -0.00777 2.06249 R7 2.07033 -0.00352 0.00304 -0.01040 -0.00736 2.06297 R8 3.40567 0.00545 0.02412 0.01209 0.03620 3.44188 R9 2.06925 -0.00377 0.00291 -0.01115 -0.00824 2.06101 R10 2.07088 -0.00338 0.00329 -0.01014 -0.00685 2.06403 R11 2.07279 -0.00269 0.00384 -0.00836 -0.00452 2.06828 R12 3.40945 0.00572 0.02408 0.01309 0.03717 3.44662 A1 1.93718 0.00210 0.00688 0.00988 0.01654 1.95372 A2 1.94027 0.00207 0.00703 0.00939 0.01623 1.95650 A3 1.96095 -0.00402 0.00018 -0.02639 -0.02640 1.93455 A4 1.87681 0.00206 -0.00192 0.01760 0.01535 1.89216 A5 1.86596 -0.00107 -0.00742 -0.00418 -0.01185 1.85411 A6 1.87868 -0.00109 -0.00522 -0.00541 -0.01087 1.86782 A7 1.90372 0.00197 0.00189 0.01376 0.01543 1.91915 A8 1.89660 0.00193 0.00084 0.01462 0.01523 1.91182 A9 1.83874 -0.00026 -0.00965 0.00264 -0.00722 1.83152 A10 1.95341 0.00226 0.00914 0.00819 0.01703 1.97044 A11 1.93847 -0.00321 -0.00096 -0.02124 -0.02244 1.91603 A12 1.92875 -0.00265 -0.00178 -0.01698 -0.01901 1.90974 A13 1.95342 0.00222 0.00920 0.00817 0.01710 1.97051 A14 1.92150 0.00195 0.00457 0.01121 0.01556 1.93706 A15 1.95174 -0.00392 -0.00059 -0.02589 -0.02672 1.92502 A16 1.88257 0.00199 -0.00092 0.01665 0.01544 1.89801 A17 1.90779 -0.00184 -0.00313 -0.01113 -0.01453 1.89326 A18 1.84234 -0.00035 -0.00969 0.00206 -0.00786 1.83447 A19 2.08325 0.00091 -0.00025 0.00358 0.00330 2.08655 A20 2.10292 -0.00074 0.00020 -0.00299 -0.00282 2.10010 A21 2.09699 -0.00017 0.00005 -0.00066 -0.00064 2.09635 D1 -1.56150 0.00005 0.00168 0.00500 0.00667 -1.55482 D2 1.57251 -0.00018 0.00044 -0.00698 -0.00655 1.56596 D3 0.56778 -0.00053 0.00536 -0.00177 0.00354 0.57131 D4 -2.58141 -0.00077 0.00412 -0.01375 -0.00969 -2.59109 D5 2.57986 0.00079 -0.00370 0.01388 0.01024 2.59010 D6 -0.56932 0.00055 -0.00494 0.00190 -0.00298 -0.57231 D7 3.07289 0.00000 -0.00098 -0.00357 -0.00455 3.06834 D8 -0.06114 0.00024 0.00026 0.00838 0.00866 -0.05249 D9 -1.15143 0.00053 -0.00510 0.00338 -0.00175 -1.15318 D10 1.99773 0.00076 -0.00386 0.01533 0.01145 2.00918 D11 1.02739 -0.00080 0.00471 -0.01379 -0.00907 1.01832 D12 -2.10664 -0.00057 0.00594 -0.00184 0.00413 -2.10251 D13 1.82776 0.00056 -0.00269 0.01303 0.01030 1.83807 D14 -1.32148 0.00032 -0.00395 0.00097 -0.00298 -1.32445 D15 -2.28240 -0.00068 0.00645 -0.00271 0.00371 -2.27869 D16 0.85154 -0.00091 0.00520 -0.01476 -0.00957 0.84197 D17 -0.26164 0.00057 -0.00175 0.01241 0.01069 -0.25095 D18 2.87231 0.00033 -0.00300 0.00035 -0.00260 2.86971 Item Value Threshold Converged? Maximum Force 0.005723 0.000450 NO RMS Force 0.002394 0.000300 NO Maximum Displacement 0.038362 0.001800 NO RMS Displacement 0.011013 0.001200 NO Predicted change in Energy=-7.269566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003790 2.546480 0.022829 2 1 0 -1.187213 2.867342 1.048985 3 1 0 -0.394835 3.268605 -0.528470 4 1 0 -1.933106 2.385081 -0.529985 5 6 0 1.737507 0.998557 -0.006798 6 1 0 2.033895 -0.053996 0.048127 7 1 0 2.102600 1.440429 -0.935592 8 1 0 2.091804 1.524486 0.881814 9 6 0 -0.977294 -0.616014 -0.013353 10 1 0 -0.943404 -1.066976 -1.005817 11 1 0 -0.546823 -1.256596 0.759518 12 1 0 -2.004869 -0.366292 0.268830 13 16 0 -0.083686 0.973946 -0.010086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090684 0.000000 3 H 1.093719 1.810314 0.000000 4 H 1.093289 1.811650 1.773948 0.000000 5 C 3.148278 3.627812 3.157870 3.958481 0.000000 6 H 3.998830 4.462226 4.155824 4.692591 1.094866 7 H 3.433887 4.098475 3.121724 4.164590 1.091422 8 H 3.371206 3.547275 3.348765 4.351287 1.091677 9 C 3.162812 3.647793 3.961675 3.191717 3.158644 10 H 3.757502 4.445279 4.396140 3.622516 3.528704 11 H 3.900630 4.183390 4.707383 4.104438 3.300171 12 H 3.089808 3.425432 4.054672 2.865887 3.993014 13 S 1.822234 2.433999 2.372972 2.383684 1.821363 6 7 8 9 10 6 H 0.000000 7 H 1.790456 0.000000 8 H 1.786055 1.819381 0.000000 9 C 3.063805 3.816443 3.847393 0.000000 10 H 3.316811 3.945904 4.414897 1.090642 0.000000 11 H 2.934694 4.143283 3.835587 1.092236 1.819241 12 H 4.056827 4.646093 4.553407 1.094485 1.800664 13 S 2.354613 2.419508 2.414816 1.823875 2.428159 11 12 13 11 H 0.000000 12 H 1.777446 0.000000 13 S 2.404601 2.359020 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129082 1.429838 0.010883 2 1 0 1.367013 1.723714 1.033926 3 1 0 2.020193 1.122286 -0.543692 4 1 0 0.637189 2.233228 -0.543993 5 6 0 0.685508 -1.687023 0.002695 6 1 0 -0.186520 -2.345970 0.066627 7 1 0 1.224644 -1.871789 -0.928110 8 1 0 1.309439 -1.820113 0.888559 9 6 0 -1.806792 0.253455 -0.001300 10 1 0 -2.220146 0.051678 -0.990201 11 1 0 -2.242190 -0.376015 0.777915 12 1 0 -1.946779 1.303110 0.275335 13 16 0 -0.000602 0.000141 -0.006877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7403985 5.6999078 3.0323021 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.0320660126 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065867. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639246650 A.U. after 10 cycles Convg = 0.6779D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002015607 0.003744337 -0.001077556 2 1 0.000525312 -0.000995365 -0.001091646 3 1 -0.000198987 -0.001093899 0.001358032 4 1 0.001112616 -0.000670582 0.001288665 5 6 0.004203292 -0.002093219 0.001156900 6 1 -0.000693427 0.001435850 -0.000221666 7 1 -0.001338533 0.000094107 0.001222373 8 1 -0.001040811 -0.000020579 -0.001313968 9 6 -0.003578448 -0.002848542 0.002397470 10 1 0.000785272 0.001078583 0.001104067 11 1 0.000338366 0.000959764 -0.001443708 12 1 0.001399966 -0.000077701 -0.000898628 13 16 0.000500990 0.000487246 -0.002480334 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203292 RMS 0.001620505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581176 RMS 0.000868391 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.01D-03 DEPred=-7.27D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4270D+00 3.0890D-01 Trust test= 1.39D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02209 0.02355 0.02355 0.02355 0.08235 Eigenvalues --- 0.08345 0.08367 0.08840 0.08931 0.08948 Eigenvalues --- 0.10943 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16284 0.24897 Eigenvalues --- 0.24995 0.27867 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.39463 0.42649 0.42656 RFO step: Lambda=-1.35013515D-04 EMin= 2.20947528D-02 Quartic linear search produced a step of 0.47543. Iteration 1 RMS(Cart)= 0.00883934 RMS(Int)= 0.00015274 Iteration 2 RMS(Cart)= 0.00013693 RMS(Int)= 0.00010374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06109 -0.00141 -0.00395 -0.00092 -0.00487 2.05623 R2 2.06683 -0.00152 -0.00264 -0.00226 -0.00491 2.06192 R3 2.06602 -0.00150 -0.00274 -0.00212 -0.00486 2.06116 R4 3.44352 0.00115 0.01744 -0.00112 0.01632 3.45985 R5 2.06900 -0.00158 -0.00202 -0.00297 -0.00499 2.06401 R6 2.06249 -0.00145 -0.00369 -0.00125 -0.00494 2.05755 R7 2.06297 -0.00141 -0.00350 -0.00126 -0.00476 2.05821 R8 3.44188 0.00112 0.01721 -0.00106 0.01616 3.45803 R9 2.06101 -0.00143 -0.00392 -0.00101 -0.00493 2.05609 R10 2.06403 -0.00145 -0.00326 -0.00157 -0.00482 2.05921 R11 2.06828 -0.00157 -0.00215 -0.00282 -0.00497 2.06331 R12 3.44662 0.00129 0.01767 -0.00075 0.01692 3.46355 A1 1.95372 0.00033 0.00786 -0.00305 0.00466 1.95839 A2 1.95650 0.00046 0.00772 -0.00284 0.00469 1.96118 A3 1.93455 -0.00103 -0.01255 0.00058 -0.01213 1.92241 A4 1.89216 0.00114 0.00730 0.00744 0.01470 1.90686 A5 1.85411 -0.00020 -0.00563 0.00189 -0.00383 1.85027 A6 1.86782 -0.00076 -0.00517 -0.00369 -0.00897 1.85884 A7 1.91915 0.00075 0.00734 0.00254 0.00981 1.92896 A8 1.91182 0.00076 0.00724 0.00387 0.01107 1.92289 A9 1.83152 0.00014 -0.00343 0.00327 -0.00021 1.83131 A10 1.97044 0.00038 0.00810 -0.00497 0.00285 1.97329 A11 1.91603 -0.00133 -0.01067 -0.00419 -0.01503 1.90099 A12 1.90974 -0.00073 -0.00904 0.00009 -0.00911 1.90063 A13 1.97051 0.00036 0.00813 -0.00513 0.00273 1.97324 A14 1.93706 0.00051 0.00740 -0.00029 0.00700 1.94406 A15 1.92502 -0.00142 -0.01270 -0.00340 -0.01629 1.90873 A16 1.89801 0.00093 0.00734 0.00606 0.01336 1.91137 A17 1.89326 -0.00061 -0.00691 -0.00069 -0.00775 1.88551 A18 1.83447 0.00021 -0.00374 0.00422 0.00041 1.83489 A19 2.08655 0.00032 0.00157 0.00010 0.00150 2.08806 A20 2.10010 -0.00028 -0.00134 -0.00046 -0.00196 2.09814 A21 2.09635 -0.00005 -0.00031 -0.00011 -0.00057 2.09577 D1 -1.55482 0.00014 0.00317 0.01105 0.01424 -1.54058 D2 1.56596 -0.00033 -0.00311 -0.01482 -0.01792 1.54804 D3 0.57131 -0.00017 0.00168 0.00887 0.01059 0.58190 D4 -2.59109 -0.00065 -0.00461 -0.01700 -0.02157 -2.61266 D5 2.59010 0.00069 0.00487 0.01658 0.02139 2.61149 D6 -0.57231 0.00021 -0.00142 -0.00929 -0.01077 -0.58308 D7 3.06834 -0.00010 -0.00216 -0.00986 -0.01205 3.05629 D8 -0.05249 0.00038 0.00412 0.01596 0.02008 -0.03240 D9 -1.15318 0.00020 -0.00083 -0.00716 -0.00809 -1.16127 D10 2.00918 0.00068 0.00545 0.01866 0.02404 2.03322 D11 1.01832 -0.00071 -0.00431 -0.01618 -0.02042 0.99790 D12 -2.10251 -0.00023 0.00196 0.00964 0.01172 -2.09079 D13 1.83807 0.00057 0.00490 0.01829 0.02310 1.86117 D14 -1.32445 0.00010 -0.00141 -0.00772 -0.00918 -1.33363 D15 -2.27869 -0.00032 0.00176 0.00918 0.01102 -2.26767 D16 0.84197 -0.00079 -0.00455 -0.01683 -0.02126 0.82071 D17 -0.25095 0.00058 0.00508 0.01797 0.02300 -0.22796 D18 2.86971 0.00011 -0.00123 -0.00804 -0.00928 2.86043 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.032912 0.001800 NO RMS Displacement 0.008835 0.001200 NO Predicted change in Energy=-1.716677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006862 2.554519 0.019339 2 1 0 -1.180266 2.856834 1.050123 3 1 0 -0.395953 3.276392 -0.524939 4 1 0 -1.936449 2.386437 -0.525896 5 6 0 1.746291 0.994519 -0.007003 6 1 0 2.038653 -0.056395 0.048350 7 1 0 2.104780 1.442193 -0.932516 8 1 0 2.083269 1.525481 0.882262 9 6 0 -0.984655 -0.621546 -0.010703 10 1 0 -0.940691 -1.071088 -1.000551 11 1 0 -0.544147 -1.249572 0.763214 12 1 0 -2.009789 -0.367019 0.265823 13 16 0 -0.083394 0.974296 -0.027503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088109 0.000000 3 H 1.091122 1.808866 0.000000 4 H 1.090718 1.810228 1.779086 0.000000 5 C 3.164514 3.626357 3.172446 3.971053 0.000000 6 H 4.011593 4.455546 4.166946 4.700917 1.092227 7 H 3.438839 4.089449 3.127950 4.169948 1.088807 8 H 3.369342 3.528645 3.345511 4.345375 1.089159 9 C 3.176285 3.641805 3.975541 3.196763 3.173286 10 H 3.766907 4.437481 4.407214 3.629230 3.531819 11 H 3.903661 4.165278 4.708041 4.101326 3.297770 12 H 3.098710 3.420010 4.062538 2.865959 4.004542 13 S 1.830872 2.430711 2.375875 2.382509 1.829912 6 7 8 9 10 6 H 0.000000 7 H 1.792272 0.000000 8 H 1.788779 1.816815 0.000000 9 C 3.076243 3.827972 3.849580 0.000000 10 H 3.317572 3.949191 4.408116 1.088035 0.000000 11 H 2.933523 4.139797 3.823402 1.089685 1.816582 12 H 4.066160 4.651768 4.551338 1.091856 1.800663 13 S 2.360331 2.413728 2.413691 1.832830 2.421854 11 12 13 11 H 0.000000 12 H 1.781685 0.000000 13 S 2.404811 2.365621 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083049 1.475571 0.015589 2 1 0 1.295985 1.760761 1.043843 3 1 0 1.985909 1.198775 -0.531013 4 1 0 0.556976 2.258633 -0.531884 5 6 0 0.745768 -1.670910 0.008776 6 1 0 -0.102111 -2.356546 0.071731 7 1 0 1.295047 -1.827252 -0.918237 8 1 0 1.370762 -1.763988 0.895898 9 6 0 -1.822627 0.192711 0.005469 10 1 0 -2.221932 -0.031985 -0.981389 11 1 0 -2.220474 -0.456664 0.784855 12 1 0 -1.995338 1.236130 0.276756 13 16 0 -0.000123 -0.000131 -0.018098 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7005718 5.6682366 3.0120592 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.5857260248 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065867. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639494197 A.U. after 10 cycles Convg = 0.8452D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513679 -0.000697615 0.001298599 2 1 -0.000278696 0.000449216 0.000063336 3 1 0.000107885 -0.000010660 0.000266124 4 1 -0.000061063 -0.000193450 0.000236679 5 6 -0.000757819 -0.000700502 0.002024989 6 1 0.000044477 0.000180630 -0.000129284 7 1 -0.000076898 0.000283654 -0.000007040 8 1 0.000398496 0.000151672 -0.000092777 9 6 -0.000092095 0.000906859 0.002523694 10 1 0.000216517 -0.000084049 -0.000110137 11 1 -0.000030762 -0.000371276 -0.000190125 12 1 0.000044417 -0.000154328 -0.000273480 13 16 -0.000028138 0.000239849 -0.005610578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610578 RMS 0.001103285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000753532 RMS 0.000398087 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.48D-04 DEPred=-1.72D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 8.87D-02 DXNew= 1.4270D+00 2.6600D-01 Trust test= 1.44D+00 RLast= 8.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00852 0.02354 0.02355 0.02356 0.08254 Eigenvalues --- 0.08485 0.08488 0.08842 0.08966 0.08981 Eigenvalues --- 0.14120 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16091 0.19513 0.24924 Eigenvalues --- 0.24968 0.28144 0.37122 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37237 Eigenvalues --- 0.42462 0.42653 0.43210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.28349676D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63788 -0.63788 Iteration 1 RMS(Cart)= 0.02257052 RMS(Int)= 0.00075266 Iteration 2 RMS(Cart)= 0.00095928 RMS(Int)= 0.00042530 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00042530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05623 0.00023 -0.00310 -0.00283 -0.00594 2.05029 R2 2.06192 -0.00008 -0.00313 -0.00341 -0.00654 2.05538 R3 2.06116 -0.00004 -0.00310 -0.00326 -0.00636 2.05480 R4 3.45985 -0.00049 0.01041 0.01379 0.02420 3.48405 R5 2.06401 -0.00017 -0.00318 -0.00348 -0.00666 2.05735 R6 2.05755 0.00010 -0.00315 -0.00326 -0.00641 2.05114 R7 2.05821 0.00012 -0.00304 -0.00298 -0.00602 2.05219 R8 3.45803 -0.00037 0.01031 0.01401 0.02431 3.48235 R9 2.05609 0.00014 -0.00314 -0.00317 -0.00632 2.04977 R10 2.05921 0.00007 -0.00308 -0.00310 -0.00618 2.05303 R11 2.06331 -0.00015 -0.00317 -0.00345 -0.00662 2.05669 R12 3.46355 -0.00031 0.01079 0.01474 0.02554 3.48908 A1 1.95839 -0.00029 0.00297 0.00312 0.00597 1.96436 A2 1.96118 -0.00027 0.00299 0.00288 0.00565 1.96683 A3 1.92241 0.00073 -0.00774 -0.00466 -0.01256 1.90985 A4 1.90686 0.00025 0.00938 0.01216 0.02149 1.92835 A5 1.85027 -0.00012 -0.00245 -0.00555 -0.00808 1.84219 A6 1.85884 -0.00029 -0.00572 -0.00905 -0.01490 1.84394 A7 1.92896 0.00003 0.00626 0.00758 0.01378 1.94274 A8 1.92289 -0.00009 0.00706 0.00854 0.01558 1.93847 A9 1.83131 0.00016 -0.00014 -0.00008 -0.00025 1.83106 A10 1.97329 -0.00029 0.00182 0.00149 0.00294 1.97623 A11 1.90099 -0.00036 -0.00959 -0.01542 -0.02522 1.87577 A12 1.90063 0.00059 -0.00581 -0.00277 -0.00877 1.89186 A13 1.97324 -0.00029 0.00174 0.00138 0.00276 1.97600 A14 1.94406 -0.00007 0.00447 0.00533 0.00971 1.95377 A15 1.90873 -0.00035 -0.01039 -0.01705 -0.02765 1.88108 A16 1.91137 -0.00003 0.00852 0.01053 0.01902 1.93040 A17 1.88551 0.00052 -0.00494 -0.00169 -0.00683 1.87868 A18 1.83489 0.00027 0.00026 0.00104 0.00125 1.83614 A19 2.08806 0.00006 0.00096 0.00066 -0.00008 2.08798 A20 2.09814 -0.00007 -0.00125 -0.00288 -0.00578 2.09237 A21 2.09577 -0.00004 -0.00037 -0.00163 -0.00366 2.09211 D1 -1.54058 0.00051 0.00909 0.04064 0.04976 -1.49082 D2 1.54804 -0.00056 -0.01143 -0.04297 -0.05435 1.49369 D3 0.58190 0.00050 0.00676 0.03839 0.04517 0.62707 D4 -2.61266 -0.00057 -0.01376 -0.04521 -0.05893 -2.67160 D5 2.61149 0.00059 0.01364 0.04544 0.05901 2.67049 D6 -0.58308 -0.00048 -0.00687 -0.03816 -0.04510 -0.62818 D7 3.05629 -0.00037 -0.00769 -0.03388 -0.04165 3.01464 D8 -0.03240 0.00071 0.01281 0.04965 0.06250 0.03010 D9 -1.16127 -0.00042 -0.00516 -0.03262 -0.03797 -1.19925 D10 2.03322 0.00065 0.01534 0.05091 0.06618 2.09940 D11 0.99790 -0.00063 -0.01302 -0.04243 -0.05537 0.94253 D12 -2.09079 0.00044 0.00747 0.04111 0.04879 -2.04200 D13 1.86117 0.00064 0.01473 0.05017 0.06466 1.92583 D14 -1.33363 -0.00043 -0.00586 -0.03374 -0.03958 -1.37322 D15 -2.26767 0.00040 0.00703 0.04019 0.04723 -2.22044 D16 0.82071 -0.00067 -0.01356 -0.04372 -0.05701 0.76370 D17 -0.22796 0.00075 0.01467 0.05204 0.06655 -0.16141 D18 2.86043 -0.00032 -0.00592 -0.03187 -0.03770 2.82273 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.106683 0.001800 NO RMS Displacement 0.022557 0.001200 NO Predicted change in Energy=-2.464822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011120 2.565097 0.014080 2 1 0 -1.163513 2.830386 1.055017 3 1 0 -0.400705 3.292259 -0.516615 4 1 0 -1.944805 2.392857 -0.515919 5 6 0 1.758210 0.988721 -0.007952 6 1 0 2.044063 -0.060297 0.047892 7 1 0 2.118800 1.447651 -0.923093 8 1 0 2.060304 1.523825 0.887450 9 6 0 -0.994625 -0.628576 -0.006409 10 1 0 -0.939842 -1.088444 -0.987264 11 1 0 -0.537493 -1.229732 0.774579 12 1 0 -2.015538 -0.363808 0.262190 13 16 0 -0.082950 0.975114 -0.083957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.087662 1.806995 0.000000 4 H 1.087351 1.808228 1.786945 0.000000 5 C 3.186633 3.613599 3.197801 3.992736 0.000000 6 H 4.028397 4.433835 4.187503 4.716663 1.088701 7 H 3.453025 4.074121 3.148922 4.191908 1.085415 8 H 3.358670 3.482553 3.339958 4.331923 1.085974 9 C 3.193781 3.622094 3.998249 3.208036 3.192766 10 H 3.788948 4.424722 4.438777 3.653980 3.543043 11 H 3.899154 4.117657 4.704709 4.095004 3.286965 12 H 3.106267 3.399617 4.071983 2.865250 4.017896 13 S 1.843680 2.430414 2.378512 2.379725 1.842778 6 7 8 9 10 6 H 0.000000 7 H 1.795078 0.000000 8 H 1.792920 1.813089 0.000000 9 C 3.091847 3.852849 3.842447 0.000000 10 H 3.321495 3.973813 4.397656 1.084692 0.000000 11 H 2.925762 4.135984 3.787262 1.086416 1.812716 12 H 4.076568 4.666802 4.535041 1.088352 1.800932 13 S 2.369313 2.403154 2.416247 1.846344 2.410083 11 12 13 11 H 0.000000 12 H 1.788011 0.000000 13 S 2.409364 2.376431 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867458 1.624548 0.033214 2 1 0 1.014893 1.899165 1.072445 3 1 0 1.805972 1.483576 -0.498132 4 1 0 0.230107 2.326083 -0.499669 5 6 0 0.978653 -1.560142 0.028423 6 1 0 0.235737 -2.353607 0.089724 7 1 0 1.557160 -1.631294 -0.887215 8 1 0 1.594035 -1.531631 0.922757 9 6 0 -1.842589 -0.065372 0.026043 10 1 0 -2.206791 -0.358667 -0.952676 11 1 0 -2.113288 -0.765677 0.811279 12 1 0 -2.152499 0.944087 0.289595 13 16 0 0.000846 -0.000390 -0.054637 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6409808 5.6221343 2.9857115 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.9254539380 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065860. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640154115 A.U. after 12 cycles Convg = 0.3101D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004162588 -0.007025560 0.006223331 2 1 -0.001435532 0.002546934 0.001597055 3 1 0.000589707 0.001366272 -0.001215666 4 1 -0.001540265 0.000361143 -0.001216811 5 6 -0.007696962 0.001260067 0.004860635 6 1 0.001052929 -0.001516158 -0.000044157 7 1 0.001368243 0.000581022 -0.001637582 8 1 0.002487196 0.000276446 0.001621510 9 6 0.004744023 0.006096883 0.004372457 10 1 -0.000382847 -0.001442876 -0.001696529 11 1 -0.000708661 -0.002234383 0.001590631 12 1 -0.001818913 -0.000351796 0.000552731 13 16 -0.000821507 0.000082006 -0.015007604 ------------------------------------------------------------------- Cartesian Forces: Max 0.015007604 RMS 0.003746499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003718113 RMS 0.001670784 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 2 3 4 5 6 DE= -6.60D-04 DEPred=-2.46D-04 R= 2.68D+00 SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.4270D+00 7.1051D-01 Trust test= 2.68D+00 RLast= 2.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.19709 0.00277 0.02354 0.02355 0.02359 Eigenvalues --- 0.08475 0.08633 0.08679 0.08939 0.09006 Eigenvalues --- 0.09033 0.15046 0.15799 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16164 0.24485 Eigenvalues --- 0.24723 0.26551 0.30893 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37456 0.42637 0.42653 RFO step: Lambda=-1.97771448D-01 EMin=-1.97093486D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.95D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.08D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05664075 RMS(Int)= 0.00538645 Iteration 2 RMS(Cart)= 0.00490281 RMS(Int)= 0.00329779 Iteration 3 RMS(Cart)= 0.00001727 RMS(Int)= 0.00329776 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00329776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05029 0.00236 0.00000 0.08741 0.08741 2.13769 R2 2.05538 0.00183 0.00000 0.07742 0.07742 2.13280 R3 2.05480 0.00186 0.00000 0.07781 0.07781 2.13261 R4 3.48405 -0.00298 0.00000 -0.14509 -0.14509 3.33896 R5 2.05735 0.00173 0.00000 0.07693 0.07693 2.13427 R6 2.05114 0.00209 0.00000 0.08181 0.08181 2.13295 R7 2.05219 0.00216 0.00000 0.08252 0.08252 2.13471 R8 3.48235 -0.00258 0.00000 -0.13572 -0.13572 3.34663 R9 2.04977 0.00213 0.00000 0.08244 0.08244 2.13221 R10 2.05303 0.00208 0.00000 0.08165 0.08165 2.13468 R11 2.05669 0.00175 0.00000 0.07709 0.07709 2.13378 R12 3.48908 -0.00250 0.00000 -0.13957 -0.13957 3.34951 A1 1.96436 -0.00118 0.00000 -0.05548 -0.05930 1.90505 A2 1.96683 -0.00123 0.00000 -0.06080 -0.06847 1.89836 A3 1.90985 0.00372 0.00000 0.18336 0.17702 2.08687 A4 1.92835 -0.00093 0.00000 -0.09581 -0.09591 1.83244 A5 1.84219 -0.00025 0.00000 0.00259 0.00011 1.84230 A6 1.84394 0.00013 0.00000 0.04352 0.03845 1.88239 A7 1.94274 -0.00090 0.00000 -0.07302 -0.07316 1.86957 A8 1.93847 -0.00138 0.00000 -0.08881 -0.08971 1.84876 A9 1.83106 0.00025 0.00000 0.00684 0.00627 1.83732 A10 1.97623 -0.00111 0.00000 -0.05026 -0.05936 1.91687 A11 1.87577 0.00053 0.00000 0.08030 0.07432 1.95009 A12 1.89186 0.00293 0.00000 0.14400 0.13798 2.02985 A13 1.97600 -0.00108 0.00000 -0.04881 -0.05719 1.91881 A14 1.95377 -0.00084 0.00000 -0.05739 -0.05824 1.89553 A15 1.88108 0.00067 0.00000 0.08798 0.08232 1.96340 A16 1.93040 -0.00153 0.00000 -0.10347 -0.10410 1.82629 A17 1.87868 0.00256 0.00000 0.12656 0.12115 1.99983 A18 1.83614 0.00059 0.00000 0.01545 0.01469 1.85083 A19 2.08798 -0.00051 0.00000 -0.02661 -0.02913 2.05884 A20 2.09237 0.00021 0.00000 0.01196 0.00867 2.10104 A21 2.09211 -0.00010 0.00000 -0.00457 -0.00750 2.08461 D1 -1.49082 0.00153 0.00000 0.07730 0.07849 -1.41233 D2 1.49369 -0.00142 0.00000 -0.06274 -0.06126 1.43243 D3 0.62707 0.00200 0.00000 0.11190 0.11313 0.74020 D4 -2.67160 -0.00095 0.00000 -0.02814 -0.02662 -2.69822 D5 2.67049 0.00090 0.00000 0.02425 0.02140 2.69189 D6 -0.62818 -0.00205 0.00000 -0.11579 -0.11835 -0.74653 D7 3.01464 -0.00110 0.00000 -0.05822 -0.05711 2.95752 D8 0.03010 0.00182 0.00000 0.08029 0.07978 0.10988 D9 -1.19925 -0.00175 0.00000 -0.10070 -0.10303 -1.30228 D10 2.09940 0.00117 0.00000 0.03782 0.03386 2.13327 D11 0.94253 -0.00105 0.00000 -0.02873 -0.02507 0.91746 D12 -2.04200 0.00187 0.00000 0.10979 0.11182 -1.93018 D13 1.92583 0.00131 0.00000 0.04846 0.04648 1.97231 D14 -1.37322 -0.00168 0.00000 -0.09390 -0.09724 -1.47046 D15 -2.22044 0.00190 0.00000 0.11462 0.11805 -2.10239 D16 0.76370 -0.00110 0.00000 -0.02775 -0.02568 0.73802 D17 -0.16141 0.00166 0.00000 0.06348 0.06407 -0.09734 D18 2.82273 -0.00134 0.00000 -0.07889 -0.07966 2.74307 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.157410 0.001800 NO RMS Displacement 0.056137 0.001200 NO Predicted change in Energy=-4.214069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976500 2.491115 0.041435 2 1 0 -1.194327 2.883413 1.079852 3 1 0 -0.382518 3.262932 -0.528905 4 1 0 -1.949474 2.396378 -0.522412 5 6 0 1.674912 1.021368 -0.009498 6 1 0 1.998526 -0.059809 0.034046 7 1 0 2.154930 1.475243 -0.924682 8 1 0 2.090452 1.507056 0.921913 9 6 0 -0.933214 -0.578997 -0.021542 10 1 0 -0.962327 -1.136448 -1.002103 11 1 0 -0.547793 -1.256934 0.795709 12 1 0 -1.991998 -0.335013 0.285741 13 16 0 -0.089884 0.974745 -0.149554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.131219 0.000000 3 H 1.128629 1.841512 0.000000 4 H 1.128529 1.837036 1.790617 0.000000 5 C 3.031952 3.589767 3.086651 3.910230 0.000000 6 H 3.918934 4.466607 4.126366 4.682862 1.129410 7 H 3.430922 4.149532 3.129076 4.225688 1.128708 8 H 3.339133 3.564979 3.362076 4.381549 1.129642 9 C 3.071063 3.642737 3.914218 3.183788 3.060006 10 H 3.774704 4.532951 4.462582 3.699381 3.549150 11 H 3.847153 4.200145 4.712866 4.129024 3.283205 12 H 3.012959 3.409569 4.024834 2.848757 3.920863 13 S 1.766902 2.524728 2.337808 2.370261 1.770958 6 7 8 9 10 6 H 0.000000 7 H 1.816592 0.000000 8 H 1.803281 1.847994 0.000000 9 C 2.977876 3.817355 3.792661 0.000000 10 H 3.316535 4.067458 4.473188 1.128317 0.000000 11 H 2.914957 4.210611 3.823074 1.129623 1.848914 12 H 4.007914 4.683926 4.523752 1.129148 1.833321 13 S 2.337833 2.427037 2.487018 1.772486 2.438264 11 12 13 11 H 0.000000 12 H 1.787662 0.000000 13 S 2.466494 2.350104 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105947 1.369256 0.065556 2 1 0 1.407552 1.722566 1.096994 3 1 0 2.031287 1.078519 -0.511522 4 1 0 0.668881 2.240451 -0.503275 5 6 0 0.662759 -1.630101 0.052324 6 1 0 -0.234860 -2.312867 0.112954 7 1 0 1.246732 -1.929804 -0.865900 8 1 0 1.273510 -1.837958 0.979616 9 6 0 -1.753057 0.248043 0.045392 10 1 0 -2.295521 0.068412 -0.927524 11 1 0 -2.243250 -0.342219 0.874457 12 1 0 -1.893993 1.328291 0.342336 13 16 0 -0.003390 0.003839 -0.098610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9855041 5.8543053 3.1688520 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1572721333 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065867. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.629637838 A.U. after 13 cycles Convg = 0.3062D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026202199 0.042983516 0.001916755 2 1 0.009109804 -0.015433811 -0.017823604 3 1 -0.008567545 -0.015338021 0.011386653 4 1 0.018462379 -0.001961312 0.010680370 5 6 0.049033942 -0.009421888 0.010571925 6 1 -0.007226054 0.019008655 -0.002091146 7 1 -0.015143424 -0.006994344 0.016678591 8 1 -0.015247262 -0.007173163 -0.016449036 9 6 -0.029984562 -0.039261299 0.017983441 10 1 0.004576147 0.016030301 0.017491219 11 1 -0.001977838 0.016856883 -0.015321478 12 1 0.018906345 -0.002486154 -0.007826244 13 16 0.004260266 0.003190637 -0.027197443 ------------------------------------------------------------------- Cartesian Forces: Max 0.049033942 RMS 0.018446727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023471664 RMS 0.010580088 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 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.80451. Iteration 1 RMS(Cart)= 0.04407632 RMS(Int)= 0.00291363 Iteration 2 RMS(Cart)= 0.00321685 RMS(Int)= 0.00050673 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00050672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13769 -0.02347 -0.07032 0.00000 -0.07032 2.06738 R2 2.13280 -0.02075 -0.06228 0.00000 -0.06228 2.07052 R3 2.13261 -0.02109 -0.06260 0.00000 -0.06260 2.07001 R4 3.33896 0.01307 0.11673 0.00000 0.11673 3.45569 R5 2.13427 -0.02035 -0.06189 0.00000 -0.06189 2.07239 R6 2.13295 -0.02278 -0.06582 0.00000 -0.06582 2.06713 R7 2.13471 -0.02226 -0.06639 0.00000 -0.06639 2.06833 R8 3.34663 0.01195 0.10919 0.00000 0.10919 3.45581 R9 2.13221 -0.02324 -0.06632 0.00000 -0.06632 2.06589 R10 2.13468 -0.02187 -0.06569 0.00000 -0.06569 2.06899 R11 2.13378 -0.02039 -0.06202 0.00000 -0.06202 2.07176 R12 3.34951 0.01269 0.11229 0.00000 0.11229 3.46180 A1 1.90505 0.00538 0.04771 0.00000 0.04835 1.95341 A2 1.89836 0.00685 0.05509 0.00000 0.05631 1.95467 A3 2.08687 -0.01337 -0.14241 0.00000 -0.14153 1.94535 A4 1.83244 0.00398 0.07716 0.00000 0.07726 1.90970 A5 1.84230 0.00046 -0.00008 0.00000 0.00029 1.84259 A6 1.88239 -0.00146 -0.03093 0.00000 -0.03025 1.85214 A7 1.86957 0.00363 0.05886 0.00000 0.05895 1.92852 A8 1.84876 0.00524 0.07218 0.00000 0.07237 1.92113 A9 1.83732 0.00134 -0.00504 0.00000 -0.00491 1.83242 A10 1.91687 0.00720 0.04775 0.00000 0.04919 1.96606 A11 1.95009 -0.00647 -0.05979 0.00000 -0.05899 1.89110 A12 2.02985 -0.00946 -0.11101 0.00000 -0.11019 1.91966 A13 1.91881 0.00685 0.04601 0.00000 0.04733 1.96614 A14 1.89553 0.00346 0.04685 0.00000 0.04704 1.94258 A15 1.96340 -0.00813 -0.06623 0.00000 -0.06547 1.89793 A16 1.82629 0.00551 0.08375 0.00000 0.08390 1.91019 A17 1.99983 -0.00713 -0.09747 0.00000 -0.09673 1.90310 A18 1.85083 0.00079 -0.01181 0.00000 -0.01166 1.83916 A19 2.05884 0.00280 0.02344 0.00000 0.02386 2.08270 A20 2.10104 -0.00305 -0.00698 0.00000 -0.00648 2.09456 A21 2.08461 -0.00136 0.00604 0.00000 0.00650 2.09111 D1 -1.41233 0.00286 -0.06315 0.00000 -0.06337 -1.47570 D2 1.43243 -0.00335 0.04928 0.00000 0.04903 1.48146 D3 0.74020 0.00108 -0.09101 0.00000 -0.09122 0.64899 D4 -2.69822 -0.00514 0.02142 0.00000 0.02118 -2.67704 D5 2.69189 0.00517 -0.01721 0.00000 -0.01674 2.67515 D6 -0.74653 -0.00104 0.09522 0.00000 0.09566 -0.65088 D7 2.95752 -0.00257 0.04595 0.00000 0.04578 3.00331 D8 0.10988 0.00389 -0.06419 0.00000 -0.06411 0.04578 D9 -1.30228 -0.00071 0.08289 0.00000 0.08331 -1.21897 D10 2.13327 0.00574 -0.02724 0.00000 -0.02658 2.10669 D11 0.91746 -0.00476 0.02017 0.00000 0.01955 0.93701 D12 -1.93018 0.00170 -0.08996 0.00000 -0.09034 -2.02052 D13 1.97231 0.00460 -0.03740 0.00000 -0.03705 1.93526 D14 -1.47046 -0.00101 0.07823 0.00000 0.07880 -1.39166 D15 -2.10239 0.00093 -0.09497 0.00000 -0.09556 -2.19795 D16 0.73802 -0.00468 0.02066 0.00000 0.02030 0.75832 D17 -0.09734 0.00439 -0.05154 0.00000 -0.05164 -0.14898 D18 2.74307 -0.00121 0.06409 0.00000 0.06422 2.80729 Item Value Threshold Converged? Maximum Force 0.023472 0.000450 NO RMS Force 0.010580 0.000300 NO Maximum Displacement 0.126930 0.001800 NO RMS Displacement 0.044951 0.001200 NO Predicted change in Energy=-4.989841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004359 2.550948 0.019338 2 1 0 -1.170154 2.841574 1.060925 3 1 0 -0.396581 3.286764 -0.518877 4 1 0 -1.946110 2.393807 -0.517610 5 6 0 1.742080 0.995046 -0.008296 6 1 0 2.035148 -0.060369 0.045293 7 1 0 2.126409 1.453246 -0.924218 8 1 0 2.066931 1.521426 0.894672 9 6 0 -0.982897 -0.619152 -0.009141 10 1 0 -0.944444 -1.098747 -0.990793 11 1 0 -0.539456 -1.236067 0.779212 12 1 0 -2.011397 -0.358264 0.266645 13 16 0 -0.084386 0.974839 -0.097151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094008 0.000000 3 H 1.095671 1.814492 0.000000 4 H 1.095401 1.815042 1.788411 0.000000 5 C 3.156663 3.610264 3.175931 3.977271 0.000000 6 H 4.007275 4.441479 4.175512 4.710654 1.096659 7 H 3.449196 4.090914 3.145087 4.199453 1.093878 8 H 3.355435 3.499878 3.344164 4.342821 1.094511 9 C 3.170301 3.627221 3.982434 3.203786 3.167197 10 H 3.787378 4.448216 4.444724 3.664038 3.544952 11 H 3.890376 4.135734 4.707595 4.103220 3.286860 12 H 3.088495 3.402577 4.063361 2.862379 3.999454 13 S 1.828671 2.450455 2.370720 2.378292 1.828738 6 7 8 9 10 6 H 0.000000 7 H 1.799808 0.000000 8 H 1.795697 1.821139 0.000000 9 C 3.069820 3.847075 3.834110 0.000000 10 H 3.321095 3.993400 4.414597 1.093221 0.000000 11 H 2.923952 4.152219 3.796097 1.094862 1.820931 12 H 4.063529 4.671313 4.534359 1.096327 1.807721 13 S 2.363128 2.408429 2.431180 1.831905 2.416207 11 12 13 11 H 0.000000 12 H 1.788819 0.000000 13 S 2.421407 2.371262 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054960 1.490355 0.039445 2 1 0 1.254836 1.768252 1.078520 3 1 0 1.974257 1.237678 -0.500500 4 1 0 0.520536 2.279363 -0.500704 5 6 0 0.773750 -1.653751 0.033316 6 1 0 -0.065848 -2.356592 0.094554 7 1 0 1.346506 -1.820214 -0.883641 8 1 0 1.390641 -1.726024 0.934525 9 6 0 -1.822685 0.159988 0.030150 10 1 0 -2.247052 -0.079700 -0.948417 11 1 0 -2.198165 -0.493691 0.824155 12 1 0 -2.009385 1.206104 0.299813 13 16 0 -0.000155 0.000330 -0.063486 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7058264 5.6652202 3.0195313 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.5052311721 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065867. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640831534 A.U. after 12 cycles Convg = 0.2280D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321609 0.001890050 0.005730544 2 1 0.000604781 -0.000891596 -0.003095812 3 1 -0.001587795 -0.002203217 0.001441791 4 1 0.002803072 0.000187889 0.001375049 5 6 0.002565568 -0.000520108 0.005973025 6 1 -0.000618517 0.002974848 -0.000496585 7 1 -0.001821937 -0.001189788 0.002591674 8 1 -0.000915740 -0.001705086 -0.002496259 9 6 -0.001471678 -0.002195492 0.006764751 10 1 0.000364884 0.002075823 0.002748323 11 1 -0.001437254 0.001763694 -0.002187976 12 1 0.002700782 -0.000966274 -0.001127601 13 16 0.000135443 0.000779257 -0.017220924 ------------------------------------------------------------------- Cartesian Forces: Max 0.017220924 RMS 0.003661896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003367645 RMS 0.001753025 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 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02149 0.02348 0.02354 0.02356 0.04805 Eigenvalues --- 0.08368 0.08434 0.08472 0.08825 0.08922 Eigenvalues --- 0.08956 0.14797 0.15654 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16109 0.24466 Eigenvalues --- 0.24615 0.27067 0.34078 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.38823 0.42640 0.42657 RFO step: Lambda=-2.39168393D-02 EMin=-2.14931147D-02 Quartic linear search produced a step of -0.00228. Iteration 1 RMS(Cart)= 0.06718478 RMS(Int)= 0.02871324 Iteration 2 RMS(Cart)= 0.03012594 RMS(Int)= 0.00813400 Iteration 3 RMS(Cart)= 0.00065540 RMS(Int)= 0.00812264 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00812264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06738 -0.00328 -0.00004 -0.00109 -0.00113 2.06624 R2 2.07052 -0.00307 -0.00003 0.00189 0.00185 2.07237 R3 2.07001 -0.00311 -0.00003 0.00118 0.00115 2.07116 R4 3.45569 -0.00078 0.00006 0.02659 0.02665 3.48234 R5 2.07239 -0.00305 -0.00003 0.00622 0.00618 2.07857 R6 2.06713 -0.00331 -0.00004 -0.00441 -0.00445 2.06268 R7 2.06833 -0.00315 -0.00004 -0.00047 -0.00051 2.06782 R8 3.45581 -0.00052 0.00006 0.03445 0.03451 3.49033 R9 2.06589 -0.00337 -0.00004 -0.00594 -0.00598 2.05991 R10 2.06899 -0.00315 -0.00004 0.00027 0.00023 2.06922 R11 2.07176 -0.00305 -0.00003 0.00544 0.00541 2.07717 R12 3.46180 -0.00037 0.00006 0.03832 0.03838 3.50018 A1 1.95341 0.00014 0.00002 0.01667 0.01709 1.97050 A2 1.95467 0.00028 0.00003 0.01285 0.01293 1.96760 A3 1.94535 0.00005 -0.00008 0.04328 0.04340 1.98875 A4 1.90970 0.00017 0.00004 0.00282 0.00144 1.91114 A5 1.84259 -0.00026 0.00000 -0.05226 -0.05254 1.79005 A6 1.85214 -0.00043 -0.00002 -0.02942 -0.02988 1.82226 A7 1.92852 0.00013 0.00003 0.00947 0.00853 1.93706 A8 1.92113 -0.00001 0.00004 -0.00095 -0.00120 1.91993 A9 1.83242 0.00044 0.00000 -0.00568 -0.00620 1.82622 A10 1.96606 0.00038 0.00002 0.02026 0.02093 1.98700 A11 1.89110 -0.00119 -0.00003 -0.07238 -0.07243 1.81867 A12 1.91966 0.00024 -0.00006 0.04684 0.04696 1.96662 A13 1.96614 0.00039 0.00002 0.02107 0.02201 1.98815 A14 1.94258 0.00011 0.00003 0.01551 0.01472 1.95730 A15 1.89793 -0.00143 -0.00004 -0.08866 -0.08853 1.80940 A16 1.91019 -0.00004 0.00005 -0.00754 -0.00807 1.90212 A17 1.90310 0.00038 -0.00006 0.05373 0.05384 1.95694 A18 1.83916 0.00061 -0.00001 0.00530 0.00469 1.84386 A19 2.08270 0.00013 0.00001 -0.02069 -0.05416 2.02854 A20 2.09456 -0.00040 0.00000 -0.02643 -0.05918 2.03538 A21 2.09111 -0.00031 0.00000 -0.02736 -0.06000 2.03110 D1 -1.47570 0.00184 -0.00003 0.23520 0.23332 -1.24238 D2 1.48146 -0.00179 0.00003 -0.22654 -0.22439 1.25708 D3 0.64899 0.00187 -0.00005 0.24703 0.24418 0.89317 D4 -2.67704 -0.00176 0.00001 -0.21471 -0.21352 -2.89056 D5 2.67515 0.00175 -0.00001 0.21298 0.21166 2.88680 D6 -0.65088 -0.00188 0.00005 -0.24875 -0.24605 -0.89693 D7 3.00331 -0.00141 0.00003 -0.18750 -0.18571 2.81760 D8 0.04578 0.00223 -0.00004 0.27322 0.27078 0.31655 D9 -1.21897 -0.00160 0.00004 -0.21425 -0.21142 -1.43039 D10 2.10669 0.00203 -0.00002 0.24646 0.24506 2.35175 D11 0.93701 -0.00176 0.00001 -0.20667 -0.20495 0.73206 D12 -2.02052 0.00187 -0.00005 0.25405 0.25153 -1.76898 D13 1.93526 0.00197 -0.00002 0.24592 0.24392 2.17918 D14 -1.39166 -0.00163 0.00004 -0.21735 -0.21384 -1.60550 D15 -2.19795 0.00178 -0.00005 0.24954 0.24616 -1.95180 D16 0.75832 -0.00182 0.00001 -0.21372 -0.21161 0.54671 D17 -0.14898 0.00223 -0.00003 0.26982 0.26695 0.11797 D18 2.80729 -0.00137 0.00004 -0.19345 -0.19081 2.61648 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.479403 0.001800 NO RMS Displacement 0.087609 0.001200 NO Predicted change in Energy=-1.785471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999523 2.535896 0.019754 2 1 0 -1.108069 2.743266 1.087817 3 1 0 -0.403077 3.292934 -0.503497 4 1 0 -1.963071 2.414008 -0.488136 5 6 0 1.729311 0.997012 -0.009014 6 1 0 2.013391 -0.064488 0.039603 7 1 0 2.162636 1.477777 -0.887944 8 1 0 1.976167 1.494146 0.934007 9 6 0 -0.973538 -0.607998 0.000354 10 1 0 -0.939069 -1.138501 -0.951278 11 1 0 -0.521164 -1.158309 0.831924 12 1 0 -1.997513 -0.319864 0.277250 13 16 0 -0.085695 0.979171 -0.350841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093409 0.000000 3 H 1.096652 1.825220 0.000000 4 H 1.096008 1.822928 1.790622 0.000000 5 C 3.132974 3.507588 3.172200 3.983858 0.000000 6 H 3.979955 4.327325 4.172116 4.715262 1.099930 7 H 3.455833 4.025247 3.166304 4.249452 1.091523 8 H 3.282656 3.331137 3.311021 4.287917 1.094243 9 C 3.144062 3.525854 3.974489 3.217191 3.143492 10 H 3.801020 4.388005 4.486135 3.726043 3.545213 11 H 3.812558 3.953761 4.648748 4.072235 3.227573 12 H 3.036059 3.291032 4.025431 2.839200 3.962995 13 S 1.842773 2.495399 2.340413 2.366885 1.847001 6 7 8 9 10 6 H 0.000000 7 H 1.805879 0.000000 8 H 1.797410 1.831542 0.000000 9 C 3.036229 3.869770 3.740518 0.000000 10 H 3.294293 4.058263 4.357032 1.090057 0.000000 11 H 2.871965 4.136385 3.644530 1.094986 1.831624 12 H 4.026045 4.679320 4.417250 1.099190 1.816521 13 S 2.376517 2.364759 2.483406 1.852217 2.360785 11 12 13 11 H 0.000000 12 H 1.786130 0.000000 13 S 2.481408 2.395211 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721515 1.659540 0.131785 2 1 0 0.822729 1.876291 1.198705 3 1 0 1.685810 1.619907 -0.388994 4 1 0 0.056769 2.363216 -0.382205 5 6 0 1.084754 -1.452297 0.123986 6 1 0 0.394000 -2.306664 0.176536 7 1 0 1.730523 -1.525086 -0.753002 8 1 0 1.629737 -1.352956 1.067647 9 6 0 -1.804106 -0.212942 0.118662 10 1 0 -2.210374 -0.559355 -0.831690 11 1 0 -1.984410 -0.897234 0.954262 12 1 0 -2.174859 0.786100 0.388245 13 16 0 0.002318 0.001874 -0.229756 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6459435 5.6166550 3.0720100 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.9759451568 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065853. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.655234199 A.U. after 12 cycles Convg = 0.7179D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005131600 -0.005746813 0.007045349 2 1 0.000496729 -0.000249766 -0.002625087 3 1 -0.003151814 -0.000244475 0.003437729 4 1 0.002607355 0.000691497 0.002427998 5 6 -0.007050562 -0.005414757 0.011101627 6 1 0.000049671 0.005311990 -0.001619639 7 1 0.001266513 0.000000290 0.003207562 8 1 -0.001063592 -0.000380471 -0.002813260 9 6 -0.000304018 0.009165095 0.014339445 10 1 -0.000969249 -0.001952468 0.003054221 11 1 0.000248256 0.001593902 -0.003246397 12 1 0.003629495 -0.002545199 -0.003390916 13 16 -0.000890384 -0.000228826 -0.030918633 ------------------------------------------------------------------- Cartesian Forces: Max 0.030918633 RMS 0.006622166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005957912 RMS 0.003706413 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= -1.44D-02 DEPred=-1.79D-02 R= 8.07D-01 SS= 1.41D+00 RLast= 9.95D-01 DXNew= 1.4270D+00 2.9857D+00 Trust test= 8.07D-01 RLast= 9.95D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01299 0.02340 0.02354 0.02358 0.03819 Eigenvalues --- 0.08078 0.08211 0.08388 0.08993 0.09122 Eigenvalues --- 0.09189 0.14197 0.15667 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16085 0.21066 Eigenvalues --- 0.21124 0.26931 0.34381 0.37220 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39031 0.42641 0.42657 RFO step: Lambda=-2.96984308D-02 EMin=-1.29866354D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12366041 RMS(Int)= 0.03164697 Iteration 2 RMS(Cart)= 0.04517794 RMS(Int)= 0.01079805 Iteration 3 RMS(Cart)= 0.00108798 RMS(Int)= 0.01077524 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.01077524 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.01077524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06624 -0.00266 0.00000 -0.00419 -0.00419 2.06206 R2 2.07237 -0.00352 0.00000 -0.02104 -0.02104 2.05133 R3 2.07116 -0.00349 0.00000 -0.02000 -0.02000 2.05115 R4 3.48234 -0.00514 0.00000 -0.09143 -0.09143 3.39090 R5 2.07857 -0.00518 0.00000 -0.03593 -0.03593 2.04264 R6 2.06268 -0.00208 0.00000 -0.00513 -0.00513 2.05755 R7 2.06782 -0.00284 0.00000 -0.00868 -0.00868 2.05914 R8 3.49033 -0.00486 0.00000 -0.08417 -0.08417 3.40616 R9 2.05991 -0.00175 0.00000 -0.00159 -0.00159 2.05832 R10 2.06922 -0.00316 0.00000 -0.01311 -0.01311 2.05611 R11 2.07717 -0.00490 0.00000 -0.03318 -0.03318 2.04399 R12 3.50018 -0.00457 0.00000 -0.08108 -0.08108 3.41911 A1 1.97050 -0.00216 0.00000 -0.06512 -0.06673 1.90377 A2 1.96760 -0.00072 0.00000 -0.04967 -0.04958 1.91803 A3 1.98875 -0.00109 0.00000 0.04794 0.04716 2.03591 A4 1.91114 -0.00070 0.00000 0.01192 0.01100 1.92214 A5 1.79005 0.00454 0.00000 0.07180 0.07048 1.86053 A6 1.82226 0.00075 0.00000 -0.00158 -0.00191 1.82036 A7 1.93706 -0.00158 0.00000 -0.02533 -0.02659 1.91047 A8 1.91993 0.00037 0.00000 -0.00089 -0.00241 1.91752 A9 1.82622 0.00199 0.00000 0.05361 0.05221 1.87843 A10 1.98700 -0.00193 0.00000 -0.07348 -0.07354 1.91345 A11 1.81867 0.00335 0.00000 0.03341 0.03283 1.85150 A12 1.96662 -0.00182 0.00000 0.02447 0.02366 1.99028 A13 1.98815 -0.00215 0.00000 -0.07604 -0.07604 1.91211 A14 1.95730 -0.00245 0.00000 -0.05035 -0.05220 1.90509 A15 1.80940 0.00452 0.00000 0.05349 0.05262 1.86202 A16 1.90212 0.00098 0.00000 0.01580 0.01443 1.91655 A17 1.95694 -0.00258 0.00000 0.00538 0.00466 1.96160 A18 1.84386 0.00199 0.00000 0.06286 0.06128 1.90513 A19 2.02854 -0.00226 0.00000 -0.09957 -0.14041 1.88814 A20 2.03538 -0.00194 0.00000 -0.08894 -0.13124 1.90414 A21 2.03110 -0.00167 0.00000 -0.08917 -0.13148 1.89963 D1 -1.24238 0.00441 0.00000 0.21221 0.20529 -1.03709 D2 1.25708 -0.00497 0.00000 -0.23580 -0.23018 1.02690 D3 0.89317 0.00420 0.00000 0.20663 0.20057 1.09374 D4 -2.89056 -0.00518 0.00000 -0.24138 -0.23490 -3.12546 D5 2.88680 0.00544 0.00000 0.24652 0.24069 3.12749 D6 -0.89693 -0.00394 0.00000 -0.20149 -0.19478 -1.09171 D7 2.81760 -0.00396 0.00000 -0.17636 -0.17000 2.64759 D8 0.31655 0.00549 0.00000 0.27043 0.26418 0.58073 D9 -1.43039 -0.00350 0.00000 -0.16837 -0.16155 -1.59194 D10 2.35175 0.00596 0.00000 0.27842 0.27264 2.62439 D11 0.73206 -0.00469 0.00000 -0.22207 -0.21634 0.51573 D12 -1.76898 0.00477 0.00000 0.22473 0.21785 -1.55113 D13 2.17918 0.00582 0.00000 0.27441 0.26981 2.44899 D14 -1.60550 -0.00379 0.00000 -0.17811 -0.17193 -1.77743 D15 -1.95180 0.00469 0.00000 0.21958 0.21365 -1.73815 D16 0.54671 -0.00492 0.00000 -0.23294 -0.22810 0.31861 D17 0.11797 0.00571 0.00000 0.28026 0.27463 0.39260 D18 2.61648 -0.00391 0.00000 -0.17226 -0.16711 2.44936 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.003706 0.000300 NO Maximum Displacement 0.546737 0.001800 NO RMS Displacement 0.162326 0.001200 NO Predicted change in Energy=-2.643314D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920132 2.437303 -0.007878 2 1 0 -0.971073 2.539908 1.077287 3 1 0 -0.395818 3.293333 -0.420982 4 1 0 -1.922224 2.378134 -0.420739 5 6 0 1.603383 0.981804 -0.031807 6 1 0 1.930239 -0.046229 0.036741 7 1 0 2.192556 1.500230 -0.786533 8 1 0 1.727506 1.474862 0.931945 9 6 0 -0.933875 -0.498314 -0.012110 10 1 0 -0.960199 -1.216094 -0.830942 11 1 0 -0.419605 -0.937090 0.840444 12 1 0 -1.946673 -0.238456 0.264735 13 16 0 -0.093299 0.975661 -0.640161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091194 0.000000 3 H 1.085517 1.772957 0.000000 4 H 1.085423 1.781836 1.779748 0.000000 5 C 2.913276 3.207117 3.080816 3.811942 0.000000 6 H 3.780812 4.023488 4.095452 4.574745 1.080919 7 H 3.342639 3.816190 3.169941 4.223261 1.088808 8 H 2.969772 2.904785 3.105761 3.995770 1.089648 9 C 2.935652 3.227842 3.851398 3.068837 2.937484 10 H 3.745177 4.212957 4.563061 3.743292 3.470061 11 H 3.515211 3.528417 4.414549 3.852162 2.921550 12 H 2.878852 3.054724 3.917765 2.704998 3.765616 13 S 1.794389 2.483341 2.347586 2.315176 1.802460 6 7 8 9 10 6 H 0.000000 7 H 1.771476 0.000000 8 H 1.776573 1.780473 0.000000 9 C 2.899986 3.790578 3.444940 0.000000 10 H 3.236678 4.161761 4.191989 1.089214 0.000000 11 H 2.638435 3.925681 3.230476 1.088048 1.778656 12 H 3.888364 4.611009 4.108554 1.081632 1.769016 13 S 2.365833 2.349836 2.456838 1.809314 2.364678 11 12 13 11 H 0.000000 12 H 1.775237 0.000000 13 S 2.440755 2.393305 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788140 1.488905 0.213225 2 1 0 0.844260 1.594603 1.297838 3 1 0 1.793052 1.502342 -0.197040 4 1 0 0.202161 2.300131 -0.207114 5 6 0 0.912479 -1.421714 0.210282 6 1 0 0.219713 -2.248287 0.282657 7 1 0 1.668182 -1.646445 -0.540658 8 1 0 1.392407 -1.255317 1.174291 9 6 0 -1.697276 -0.073388 0.212774 10 1 0 -2.314892 -0.441791 -0.605282 11 1 0 -1.794452 -0.736686 1.069769 12 1 0 -2.021714 0.922801 0.481618 13 16 0 -0.000549 0.002864 -0.410860 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9929150 5.8896468 3.4687583 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9421784431 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.673799972 A.U. after 12 cycles Convg = 0.4343D-08 -V/T = 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004420606 0.003265709 0.010081317 2 1 0.002794634 -0.005962879 0.001581638 3 1 0.001271786 0.002992911 -0.004211458 4 1 -0.004357244 0.003430609 -0.002267775 5 6 0.005552458 0.005330137 0.005774613 6 1 0.002497299 -0.007203180 -0.000838013 7 1 0.001013994 0.000486692 -0.001419168 8 1 -0.004243381 -0.000243384 0.002416204 9 6 0.002556509 -0.007030776 0.006511815 10 1 0.000904371 0.000247723 -0.001892481 11 1 0.001408612 0.001890618 0.003218845 12 1 -0.006234325 0.003188962 0.001380994 13 16 0.001255894 -0.000393141 -0.020336529 ------------------------------------------------------------------- Cartesian Forces: Max 0.020336529 RMS 0.005077630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010431895 RMS 0.003820178 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= -1.86D-02 DEPred=-2.64D-02 R= 7.02D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0044D+00 Trust test= 7.02D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.02348 0.02355 0.02391 0.06286 Eigenvalues --- 0.07838 0.08082 0.08346 0.08719 0.08848 Eigenvalues --- 0.09776 0.14766 0.15982 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16050 0.16395 0.16489 Eigenvalues --- 0.17242 0.26868 0.37171 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37421 Eigenvalues --- 0.41564 0.42657 0.42797 RFO step: Lambda=-9.17537900D-03 EMin= 7.65983999D-03 Quartic linear search produced a step of 0.23665. Iteration 1 RMS(Cart)= 0.12758182 RMS(Int)= 0.01627248 Iteration 2 RMS(Cart)= 0.02572028 RMS(Int)= 0.01052030 Iteration 3 RMS(Cart)= 0.00027751 RMS(Int)= 0.01051855 Iteration 4 RMS(Cart)= 0.00000726 RMS(Int)= 0.01051855 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.01051855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06206 0.00088 -0.00099 0.00040 -0.00059 2.06146 R2 2.05133 0.00457 -0.00498 0.01666 0.01168 2.06301 R3 2.05115 0.00470 -0.00473 0.01608 0.01135 2.06250 R4 3.39090 0.00704 -0.02164 0.06896 0.04732 3.43823 R5 2.04264 0.00755 -0.00850 0.02741 0.01890 2.06154 R6 2.05755 0.00177 -0.00121 0.00356 0.00234 2.05989 R7 2.05914 0.00154 -0.00206 0.00382 0.00176 2.06090 R8 3.40616 0.00653 -0.01992 0.07127 0.05135 3.45750 R9 2.05832 0.00124 -0.00038 0.00085 0.00048 2.05879 R10 2.05611 0.00243 -0.00310 0.00747 0.00437 2.06048 R11 2.04399 0.00695 -0.00785 0.02517 0.01732 2.06131 R12 3.41911 0.00522 -0.01919 0.07077 0.05158 3.47069 A1 1.90377 0.00471 -0.01579 0.05502 0.03820 1.94197 A2 1.91803 0.00204 -0.01173 0.04492 0.03369 1.95171 A3 2.03591 -0.01043 0.01116 -0.07173 -0.06082 1.97509 A4 1.92214 -0.00245 0.00260 -0.02505 -0.02254 1.89960 A5 1.86053 -0.00013 0.01668 -0.03464 -0.01856 1.84197 A6 1.82036 0.00621 -0.00045 0.02719 0.02698 1.84733 A7 1.91047 -0.00034 -0.00629 0.00767 0.00099 1.91146 A8 1.91752 0.00198 -0.00057 0.01067 0.00947 1.92700 A9 1.87843 0.00046 0.01236 -0.01766 -0.00580 1.87263 A10 1.91345 0.00280 -0.01740 0.05828 0.04079 1.95425 A11 1.85150 0.00136 0.00777 -0.02093 -0.01337 1.83813 A12 1.99028 -0.00622 0.00560 -0.03888 -0.03364 1.95664 A13 1.91211 0.00272 -0.01799 0.05955 0.04151 1.95362 A14 1.90509 0.00169 -0.01235 0.02998 0.01682 1.92191 A15 1.86202 -0.00128 0.01245 -0.04662 -0.03455 1.82747 A16 1.91655 0.00123 0.00341 -0.00361 -0.00071 1.91584 A17 1.96160 -0.00251 0.00110 -0.00870 -0.00788 1.95372 A18 1.90513 -0.00182 0.01450 -0.03029 -0.01640 1.88874 A19 1.88814 -0.00060 -0.03323 -0.07057 -0.14288 1.74526 A20 1.90414 -0.00407 -0.03106 -0.09527 -0.16321 1.74093 A21 1.89963 -0.00311 -0.03111 -0.08863 -0.15733 1.74230 D1 -1.03709 0.00369 0.04858 0.11293 0.15241 -0.88468 D2 1.02690 -0.00265 -0.05447 -0.08659 -0.13318 0.89372 D3 1.09374 0.00277 0.04747 0.10978 0.14912 1.24287 D4 -3.12546 -0.00358 -0.05559 -0.08974 -0.13646 3.02127 D5 3.12749 0.00279 0.05696 0.07897 0.12767 -3.02802 D6 -1.09171 -0.00355 -0.04610 -0.12056 -0.15792 -1.24962 D7 2.64759 -0.00312 -0.04023 -0.07799 -0.10994 2.53766 D8 0.58073 0.00383 0.06252 0.12524 0.17965 0.76038 D9 -1.59194 -0.00260 -0.03823 -0.08827 -0.11817 -1.71011 D10 2.62439 0.00434 0.06452 0.11496 0.17142 2.79581 D11 0.51573 -0.00191 -0.05120 -0.05329 -0.09651 0.41922 D12 -1.55113 0.00504 0.05155 0.14994 0.19308 -1.35806 D13 2.44899 0.00293 0.06385 0.10134 0.15640 2.60539 D14 -1.77743 -0.00188 -0.04069 -0.08830 -0.11953 -1.89696 D15 -1.73815 0.00398 0.05056 0.13918 0.18042 -1.55773 D16 0.31861 -0.00083 -0.05398 -0.05047 -0.09550 0.22311 D17 0.39260 0.00259 0.06499 0.10746 0.16317 0.55577 D18 2.44936 -0.00222 -0.03955 -0.08219 -0.11275 2.33661 Item Value Threshold Converged? Maximum Force 0.010432 0.000450 NO RMS Force 0.003820 0.000300 NO Maximum Displacement 0.469057 0.001800 NO RMS Displacement 0.146598 0.001200 NO Predicted change in Energy=-7.776353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891717 2.366828 -0.023136 2 1 0 -0.830909 2.291694 1.063454 3 1 0 -0.387329 3.264108 -0.386848 4 1 0 -1.925878 2.378013 -0.371852 5 6 0 1.534086 0.978106 -0.045224 6 1 0 1.860587 -0.060002 0.031201 7 1 0 2.201599 1.521534 -0.714041 8 1 0 1.486233 1.435505 0.943644 9 6 0 -0.892321 -0.428685 -0.011009 10 1 0 -0.936813 -1.225153 -0.753030 11 1 0 -0.333651 -0.729027 0.875875 12 1 0 -1.900393 -0.124247 0.273503 13 16 0 -0.092709 0.976378 -0.882536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090880 0.000000 3 H 1.091698 1.801591 0.000000 4 H 1.091429 1.807349 1.775534 0.000000 5 C 2.795273 2.923676 3.005719 3.746702 0.000000 6 H 3.669827 3.720238 4.034551 4.521470 1.090922 7 H 3.280315 3.598435 3.137860 4.229268 1.090048 8 H 2.730691 2.473169 2.936705 3.776421 1.090580 9 C 2.795539 2.925526 3.746063 3.012640 2.804938 10 H 3.665665 3.959676 4.537564 3.755842 3.385362 11 H 3.271692 3.067117 4.188374 3.707520 2.692799 12 H 2.703863 2.757642 3.769135 2.584268 3.621107 13 S 1.819432 2.462087 2.359283 2.363448 1.829633 6 7 8 9 10 6 H 0.000000 7 H 1.781272 0.000000 8 H 1.791433 1.807503 0.000000 9 C 2.777807 3.724238 3.169240 0.000000 10 H 3.130183 4.170784 3.978562 1.089466 0.000000 11 H 2.444535 3.744375 2.828740 1.090358 1.806454 12 H 3.769325 4.528816 3.788292 1.090797 1.787246 13 S 2.392565 2.364198 2.457395 1.836611 2.361360 11 12 13 11 H 0.000000 12 H 1.784178 0.000000 13 S 2.461395 2.411540 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298840 1.580107 0.297038 2 1 0 -0.281288 1.484121 1.383546 3 1 0 0.480359 2.259878 -0.053056 4 1 0 -1.265460 1.936557 -0.063250 5 6 0 1.526416 -0.536954 0.290229 6 1 0 1.487669 -1.624873 0.361235 7 1 0 2.345781 -0.243780 -0.366196 8 1 0 1.620110 -0.094179 1.282466 9 6 0 -1.230127 -1.055721 0.284633 10 1 0 -1.527113 -1.788579 -0.464802 11 1 0 -0.815404 -1.528931 1.175115 12 1 0 -2.083140 -0.434293 0.560376 13 16 0 0.003362 0.006843 -0.565427 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9243943 5.8901876 3.7891747 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.4162959673 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.676988644 A.U. after 13 cycles Convg = 0.4100D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002312163 0.008090722 -0.010733183 2 1 0.001293133 -0.003572016 -0.000841445 3 1 -0.001326252 0.002283180 0.002228420 4 1 -0.000960202 0.001878558 0.001854781 5 6 0.006531688 -0.001633008 -0.009592852 6 1 0.001408121 0.000169374 -0.001369499 7 1 0.003666432 0.001218290 0.003304450 8 1 -0.002985697 0.000588017 -0.000932067 9 6 -0.004915376 -0.002700033 -0.007426054 10 1 -0.001101365 -0.004408263 0.003435647 11 1 0.002054761 0.001778452 -0.001203470 12 1 -0.000794973 -0.000657151 -0.001902974 13 16 -0.000558106 -0.003036124 0.023178247 ------------------------------------------------------------------- Cartesian Forces: Max 0.023178247 RMS 0.005256293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008841204 RMS 0.003678702 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= -3.19D-03 DEPred=-7.78D-03 R= 4.10D-01 Trust test= 4.10D-01 RLast= 6.87D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02353 0.02355 0.04800 0.06535 Eigenvalues --- 0.08184 0.08283 0.08588 0.08912 0.08946 Eigenvalues --- 0.09711 0.13246 0.13619 0.13775 0.15946 Eigenvalues --- 0.15995 0.15999 0.16000 0.16001 0.16043 Eigenvalues --- 0.16190 0.27131 0.37118 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37404 Eigenvalues --- 0.41784 0.42654 0.42788 RFO step: Lambda=-3.39240531D-03 EMin= 2.15210228D-02 Quartic linear search produced a step of -0.32577. Iteration 1 RMS(Cart)= 0.04652822 RMS(Int)= 0.00224598 Iteration 2 RMS(Cart)= 0.00182885 RMS(Int)= 0.00200891 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00200891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00200891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06146 -0.00051 0.00019 -0.00333 -0.00314 2.05833 R2 2.06301 0.00052 -0.00381 0.00411 0.00031 2.06332 R3 2.06250 0.00033 -0.00370 0.00395 0.00025 2.06276 R4 3.43823 0.00457 -0.01542 0.03113 0.01571 3.45394 R5 2.06154 0.00017 -0.00616 0.00666 0.00050 2.06205 R6 2.05989 0.00083 -0.00076 0.00131 0.00055 2.06044 R7 2.06090 -0.00048 -0.00057 -0.00217 -0.00274 2.05816 R8 3.45750 0.00372 -0.01673 0.02870 0.01198 3.46948 R9 2.05879 0.00093 -0.00016 0.00092 0.00076 2.05955 R10 2.06048 -0.00042 -0.00142 -0.00083 -0.00225 2.05822 R11 2.06131 0.00006 -0.00564 0.00577 0.00013 2.06144 R12 3.47069 0.00328 -0.01680 0.02682 0.01002 3.48071 A1 1.94197 -0.00014 -0.01244 0.01496 0.00309 1.94506 A2 1.95171 -0.00022 -0.01097 0.00987 -0.00109 1.95062 A3 1.97509 -0.00802 0.01981 -0.08368 -0.06359 1.91151 A4 1.89960 -0.00193 0.00734 -0.00786 -0.00153 1.89807 A5 1.84197 0.00611 0.00605 0.02977 0.03566 1.87762 A6 1.84733 0.00482 -0.00879 0.04024 0.03101 1.87834 A7 1.91146 -0.00226 -0.00032 -0.00348 -0.00422 1.90724 A8 1.92700 0.00172 -0.00309 0.01441 0.01121 1.93820 A9 1.87263 0.00123 0.00189 0.00385 0.00549 1.87812 A10 1.95425 -0.00177 -0.01329 0.00654 -0.00623 1.94802 A11 1.83813 0.00781 0.00436 0.04184 0.04626 1.88439 A12 1.95664 -0.00643 0.01096 -0.06203 -0.05087 1.90577 A13 1.95362 -0.00227 -0.01352 0.00521 -0.00778 1.94584 A14 1.92191 -0.00257 -0.00548 0.00031 -0.00525 1.91666 A15 1.82747 0.00884 0.01125 0.03931 0.05079 1.87826 A16 1.91584 0.00214 0.00023 0.01351 0.01343 1.92927 A17 1.95372 -0.00590 0.00257 -0.04757 -0.04490 1.90882 A18 1.88874 -0.00005 0.00534 -0.01069 -0.00554 1.88320 A19 1.74526 0.00400 0.04654 -0.00297 0.05138 1.79664 A20 1.74093 0.00381 0.05317 -0.01544 0.04457 1.78550 A21 1.74230 0.00526 0.05125 -0.00424 0.05436 1.79666 D1 -0.88468 -0.00417 -0.04965 -0.00338 -0.05132 -0.93600 D2 0.89372 0.00296 0.04338 -0.01175 0.03039 0.92411 D3 1.24287 -0.00497 -0.04858 -0.01437 -0.06214 1.18073 D4 3.02127 0.00216 0.04445 -0.02274 0.01957 3.04083 D5 -3.02802 -0.00230 -0.04159 0.00778 -0.03189 -3.05992 D6 -1.24962 0.00482 0.05144 -0.00059 0.04981 -1.19981 D7 2.53766 0.00314 0.03581 0.02630 0.06075 2.59841 D8 0.76038 -0.00280 -0.05852 0.04387 -0.01355 0.74683 D9 -1.71011 0.00491 0.03850 0.04441 0.08207 -1.62804 D10 2.79581 -0.00103 -0.05584 0.06198 0.00776 2.80357 D11 0.41922 0.00412 0.03144 0.04384 0.07379 0.49300 D12 -1.35806 -0.00182 -0.06290 0.06141 -0.00051 -1.35857 D13 2.60539 -0.00141 -0.05095 0.04784 -0.00118 2.60420 D14 -1.89696 0.00467 0.03894 0.04055 0.07807 -1.81889 D15 -1.55773 -0.00183 -0.05878 0.05267 -0.00477 -1.56250 D16 0.22311 0.00424 0.03111 0.04539 0.07448 0.29759 D17 0.55577 -0.00290 -0.05316 0.03253 -0.01885 0.53691 D18 2.33661 0.00318 0.03673 0.02525 0.06040 2.39700 Item Value Threshold Converged? Maximum Force 0.008841 0.000450 NO RMS Force 0.003679 0.000300 NO Maximum Displacement 0.111382 0.001800 NO RMS Displacement 0.045819 0.001200 NO Predicted change in Energy=-3.237319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909167 2.400273 -0.031688 2 1 0 -0.843898 2.301748 1.051101 3 1 0 -0.406292 3.304183 -0.381293 4 1 0 -1.945303 2.420256 -0.374521 5 6 0 1.576614 0.973901 -0.057844 6 1 0 1.919528 -0.060900 -0.010038 7 1 0 2.243623 1.544630 -0.704528 8 1 0 1.511977 1.410997 0.937633 9 6 0 -0.918709 -0.457568 -0.009349 10 1 0 -0.942594 -1.278222 -0.726127 11 1 0 -0.367186 -0.729066 0.889757 12 1 0 -1.936591 -0.156590 0.242286 13 16 0 -0.091216 0.971408 -0.825387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089220 0.000000 3 H 1.091861 1.802256 0.000000 4 H 1.091563 1.805418 1.774802 0.000000 5 C 2.866064 2.975200 3.076808 3.820487 0.000000 6 H 3.749581 3.787433 4.107439 4.607158 1.091187 7 H 3.335405 3.631563 3.197274 4.292170 1.090336 8 H 2.789299 2.521202 3.000579 3.833162 1.089130 9 C 2.857944 2.957021 3.814666 3.077193 2.877167 10 H 3.743620 3.998058 4.626550 3.848090 3.444571 11 H 3.306896 3.072315 4.228970 3.742603 2.752526 12 H 2.769153 2.809196 3.835050 2.649653 3.702795 13 S 1.827746 2.420236 2.395481 2.395846 1.835970 6 7 8 9 10 6 H 0.000000 7 H 1.779067 0.000000 8 H 1.797404 1.802736 0.000000 9 C 2.865822 3.806891 3.208823 0.000000 10 H 3.191614 4.256870 4.003113 1.089869 0.000000 11 H 2.546593 3.811530 2.848405 1.089165 1.801041 12 H 3.865550 4.611376 3.851422 1.090867 1.784352 13 S 2.402821 2.407211 2.423160 1.841911 2.407392 11 12 13 11 H 0.000000 12 H 1.791642 0.000000 13 S 2.430945 2.411993 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517646 1.564270 0.269758 2 1 0 -0.492813 1.446856 1.352346 3 1 0 0.165376 2.348667 -0.062451 4 1 0 -1.521678 1.798153 -0.089029 5 6 0 1.624231 -0.340116 0.267603 6 1 0 1.747536 -1.423488 0.309940 7 1 0 2.404994 0.086673 -0.362549 8 1 0 1.632909 0.093938 1.266465 9 6 0 -1.111434 -1.231298 0.262036 10 1 0 -1.290008 -2.024652 -0.463578 11 1 0 -0.642828 -1.616178 1.166777 12 1 0 -2.050557 -0.730287 0.500837 13 16 0 0.004760 0.003949 -0.525946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8759381 5.8084891 3.6237910 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.1136346998 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.679716900 A.U. after 11 cycles Convg = 0.9586D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002178361 0.000153001 -0.001431963 2 1 -0.001037086 0.001108436 0.001338381 3 1 0.001034251 -0.000442120 0.000569105 4 1 0.000005725 -0.001321103 0.000213701 5 6 -0.002205068 -0.000740830 -0.001334854 6 1 -0.000246124 -0.000225161 -0.000600009 7 1 -0.000871395 0.001577272 0.000074621 8 1 0.001253819 -0.000321221 0.001577785 9 6 0.000676657 0.002963530 -0.000028095 10 1 0.001413919 -0.000295773 -0.000144276 11 1 -0.000432695 -0.000512905 0.001251962 12 1 -0.000247733 -0.000081232 -0.000668197 13 16 -0.001522628 -0.001861895 -0.000818161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002963530 RMS 0.001129006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002641542 RMS 0.001018091 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.73D-03 DEPred=-3.24D-03 R= 8.43D-01 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.0363D+00 7.7829D-01 Trust test= 8.43D-01 RLast= 2.59D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01632 0.02353 0.02355 0.04834 0.06696 Eigenvalues --- 0.08475 0.08513 0.08664 0.08725 0.08741 Eigenvalues --- 0.09857 0.14348 0.14473 0.15770 0.15971 Eigenvalues --- 0.15996 0.15999 0.16000 0.16011 0.16241 Eigenvalues --- 0.17486 0.27992 0.37154 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37318 0.37404 Eigenvalues --- 0.41268 0.42650 0.42676 RFO step: Lambda=-5.22742984D-04 EMin= 1.63157796D-02 Quartic linear search produced a step of -0.06597. Iteration 1 RMS(Cart)= 0.02395432 RMS(Int)= 0.00038372 Iteration 2 RMS(Cart)= 0.00039339 RMS(Int)= 0.00005014 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00116 0.00021 0.00280 0.00301 2.06133 R2 2.06332 -0.00007 -0.00002 0.00006 0.00004 2.06336 R3 2.06276 -0.00009 -0.00002 0.00006 0.00004 2.06279 R4 3.45394 -0.00108 -0.00104 -0.00644 -0.00748 3.44646 R5 2.06205 0.00011 -0.00003 0.00036 0.00033 2.06238 R6 2.06044 0.00024 -0.00004 0.00114 0.00110 2.06154 R7 2.05816 0.00125 0.00018 0.00292 0.00311 2.06126 R8 3.46948 -0.00197 -0.00079 -0.00858 -0.00937 3.46011 R9 2.05955 0.00029 -0.00005 0.00136 0.00131 2.06086 R10 2.05822 0.00094 0.00015 0.00217 0.00232 2.06054 R11 2.06144 0.00005 -0.00001 0.00019 0.00018 2.06162 R12 3.48071 -0.00207 -0.00066 -0.00921 -0.00987 3.47083 A1 1.94506 -0.00071 -0.00020 -0.00559 -0.00583 1.93923 A2 1.95062 -0.00071 0.00007 -0.00799 -0.00791 1.94271 A3 1.91151 0.00264 0.00420 0.00577 0.00995 1.92145 A4 1.89807 0.00138 0.00010 0.00702 0.00719 1.90525 A5 1.87762 -0.00091 -0.00235 0.00383 0.00149 1.87911 A6 1.87834 -0.00175 -0.00205 -0.00250 -0.00452 1.87382 A7 1.90724 0.00100 0.00028 0.00239 0.00269 1.90993 A8 1.93820 -0.00049 -0.00074 -0.00103 -0.00176 1.93644 A9 1.87812 -0.00087 -0.00036 -0.00084 -0.00119 1.87693 A10 1.94802 -0.00057 0.00041 -0.00806 -0.00767 1.94034 A11 1.88439 -0.00161 -0.00305 0.00034 -0.00272 1.88168 A12 1.90577 0.00250 0.00336 0.00751 0.01085 1.91662 A13 1.94584 -0.00038 0.00051 -0.00762 -0.00714 1.93870 A14 1.91666 0.00052 0.00035 -0.00078 -0.00042 1.91624 A15 1.87826 -0.00117 -0.00335 0.00338 0.00002 1.87828 A16 1.92927 -0.00028 -0.00089 0.00115 0.00027 1.92954 A17 1.90882 0.00151 0.00296 0.00315 0.00610 1.91492 A18 1.88320 -0.00020 0.00037 0.00108 0.00146 1.88466 A19 1.79664 -0.00054 -0.00339 -0.00016 -0.00338 1.79326 A20 1.78550 0.00037 -0.00294 0.00411 0.00135 1.78685 A21 1.79666 -0.00009 -0.00359 0.00293 -0.00049 1.79617 D1 -0.93600 -0.00028 0.00339 -0.01267 -0.00927 -0.94527 D2 0.92411 -0.00042 -0.00200 -0.00834 -0.01039 0.91372 D3 1.18073 -0.00015 0.00410 -0.01375 -0.00958 1.17115 D4 3.04083 -0.00029 -0.00129 -0.00941 -0.01069 3.03014 D5 -3.05992 0.00009 0.00210 -0.00485 -0.00274 -3.06266 D6 -1.19981 -0.00005 -0.00329 -0.00052 -0.00386 -1.20367 D7 2.59841 0.00113 -0.00401 0.04202 0.03798 2.63639 D8 0.74683 0.00092 0.00089 0.03678 0.03772 0.78456 D9 -1.62804 0.00098 -0.00541 0.04456 0.03909 -1.58895 D10 2.80357 0.00078 -0.00051 0.03932 0.03882 2.84239 D11 0.49300 0.00080 -0.00487 0.03944 0.03454 0.52755 D12 -1.35857 0.00059 0.00003 0.03420 0.03428 -1.32429 D13 2.60420 0.00115 0.00008 0.03933 0.03942 2.64362 D14 -1.81889 0.00066 -0.00515 0.04128 0.03607 -1.78282 D15 -1.56250 0.00086 0.00031 0.03399 0.03435 -1.52815 D16 0.29759 0.00037 -0.00491 0.03593 0.03100 0.32859 D17 0.53691 0.00128 0.00124 0.03784 0.03912 0.57604 D18 2.39700 0.00079 -0.00398 0.03979 0.03577 2.43278 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.073998 0.001800 NO RMS Displacement 0.023966 0.001200 NO Predicted change in Energy=-2.871095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902294 2.399213 -0.032964 2 1 0 -0.846029 2.307709 1.052545 3 1 0 -0.391973 3.300496 -0.378606 4 1 0 -1.938327 2.420139 -0.376115 5 6 0 1.569783 0.970840 -0.063680 6 1 0 1.926476 -0.060486 -0.049196 7 1 0 2.224626 1.572496 -0.695578 8 1 0 1.513828 1.378384 0.946549 9 6 0 -0.919878 -0.452921 -0.003831 10 1 0 -0.913565 -1.288281 -0.704873 11 1 0 -0.388026 -0.706820 0.913570 12 1 0 -1.948381 -0.163874 0.217160 13 16 0 -0.095454 0.968154 -0.824980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090811 0.000000 3 H 1.091882 1.799996 0.000000 4 H 1.091584 1.801895 1.779394 0.000000 5 C 2.855233 2.978141 3.061856 3.808533 0.000000 6 H 3.748642 3.809063 4.096329 4.604028 1.091362 7 H 3.301537 3.609071 3.151674 4.260368 1.090919 8 H 2.799854 2.538465 3.013740 3.840842 1.090773 9 C 2.852337 2.956765 3.808842 3.070880 2.868639 10 H 3.748226 4.003026 4.629836 3.861424 3.417860 11 H 3.287528 3.052288 4.210501 3.720832 2.757277 12 H 2.779618 2.832272 3.844372 2.651264 3.707280 13 S 1.823790 2.425462 2.393113 2.388707 1.831010 6 7 8 9 10 6 H 0.000000 7 H 1.781385 0.000000 8 H 1.797813 1.799860 0.000000 9 C 2.873638 3.803779 3.190584 0.000000 10 H 3.162787 4.246454 3.966173 1.090562 0.000000 11 H 2.588742 3.822380 2.822448 1.090392 1.798234 12 H 3.885376 4.611080 3.859722 1.090964 1.784735 13 S 2.397527 2.400988 2.428248 1.836686 2.403171 11 12 13 11 H 0.000000 12 H 1.792899 0.000000 13 S 2.431809 2.408502 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264586 1.622107 0.268207 2 1 0 -0.267781 1.511699 1.353412 3 1 0 0.537741 2.287472 -0.057012 4 1 0 -1.219202 2.008147 -0.094055 5 6 0 1.546471 -0.585251 0.266852 6 1 0 1.516872 -1.676176 0.275717 7 1 0 2.384789 -0.249906 -0.345417 8 1 0 1.615584 -0.188726 1.280645 9 6 0 -1.285701 -1.041185 0.262961 10 1 0 -1.558599 -1.822036 -0.447760 11 1 0 -0.897379 -1.470315 1.187087 12 1 0 -2.151168 -0.409432 0.468041 13 16 0 0.003877 0.002203 -0.525549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8956294 5.8353707 3.6410371 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4204156190 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680228695 A.U. after 12 cycles Convg = 0.5139D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678371 0.000878514 0.000057671 2 1 -0.000411910 0.000421939 0.000427914 3 1 0.000548865 -0.000430354 0.000063813 4 1 0.000074645 -0.000444411 -0.000100671 5 6 -0.000267014 -0.000185092 -0.000511744 6 1 0.000071470 -0.000015069 -0.000736115 7 1 -0.000712960 0.000867828 0.000069701 8 1 0.000158724 -0.000794767 0.000561835 9 6 0.000605953 0.000970294 0.000563671 10 1 0.001115133 0.000106993 -0.000083670 11 1 -0.000776257 0.000159929 0.000800701 12 1 -0.000224620 -0.000041490 -0.000758592 13 16 -0.000860401 -0.001494315 -0.000354514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494315 RMS 0.000588512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119791 RMS 0.000603212 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 Update second derivatives using D2CorX and points 11 12 13 DE= -5.12D-04 DEPred=-2.87D-04 R= 1.78D+00 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.0363D+00 3.9501D-01 Trust test= 1.78D+00 RLast= 1.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.02352 0.02361 0.04392 0.07117 Eigenvalues --- 0.08457 0.08467 0.08659 0.08720 0.08741 Eigenvalues --- 0.10852 0.14335 0.14486 0.15378 0.15923 Eigenvalues --- 0.15987 0.15997 0.16000 0.16012 0.16112 Eigenvalues --- 0.20045 0.27827 0.37150 0.37226 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37383 0.37759 Eigenvalues --- 0.41957 0.42606 0.42665 RFO step: Lambda=-1.32890204D-04 EMin= 2.90314393D-03 Quartic linear search produced a step of 0.98322. Iteration 1 RMS(Cart)= 0.04689205 RMS(Int)= 0.00147486 Iteration 2 RMS(Cart)= 0.00152659 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06133 0.00038 0.00296 0.00042 0.00337 2.06471 R2 2.06336 -0.00012 0.00004 -0.00059 -0.00055 2.06281 R3 2.06279 -0.00005 0.00004 -0.00023 -0.00020 2.06260 R4 3.44646 0.00015 -0.00735 0.00493 -0.00242 3.44404 R5 2.06238 0.00002 0.00032 0.00008 0.00040 2.06278 R6 2.06154 0.00002 0.00108 -0.00025 0.00083 2.06237 R7 2.06126 0.00021 0.00305 -0.00048 0.00257 2.06383 R8 3.46011 -0.00096 -0.00922 0.00023 -0.00898 3.45113 R9 2.06086 -0.00002 0.00129 -0.00052 0.00076 2.06163 R10 2.06054 0.00026 0.00228 0.00015 0.00243 2.06297 R11 2.06162 0.00004 0.00018 0.00018 0.00036 2.06199 R12 3.47083 -0.00102 -0.00971 0.00003 -0.00968 3.46115 A1 1.93923 -0.00010 -0.00573 0.00163 -0.00410 1.93513 A2 1.94271 -0.00016 -0.00778 0.00215 -0.00560 1.93711 A3 1.92145 0.00112 0.00978 0.00241 0.01221 1.93367 A4 1.90525 0.00064 0.00707 0.00199 0.00905 1.91431 A5 1.87911 -0.00087 0.00146 -0.00704 -0.00558 1.87353 A6 1.87382 -0.00067 -0.00444 -0.00155 -0.00598 1.86785 A7 1.90993 0.00049 0.00265 0.00208 0.00471 1.91464 A8 1.93644 -0.00005 -0.00173 0.00154 -0.00020 1.93623 A9 1.87693 -0.00035 -0.00117 -0.00290 -0.00408 1.87285 A10 1.94034 0.00018 -0.00755 0.00548 -0.00204 1.93830 A11 1.88168 -0.00105 -0.00267 -0.00596 -0.00862 1.87305 A12 1.91662 0.00074 0.01067 -0.00073 0.00995 1.92658 A13 1.93870 0.00009 -0.00702 0.00425 -0.00275 1.93594 A14 1.91624 0.00045 -0.00041 0.00247 0.00203 1.91827 A15 1.87828 -0.00108 0.00002 -0.00724 -0.00722 1.87107 A16 1.92954 -0.00018 0.00027 -0.00078 -0.00053 1.92902 A17 1.91492 0.00104 0.00600 0.00647 0.01247 1.92740 A18 1.88466 -0.00035 0.00144 -0.00559 -0.00417 1.88049 A19 1.79326 -0.00007 -0.00333 0.00303 -0.00031 1.79295 A20 1.78685 0.00015 0.00132 0.00294 0.00426 1.79111 A21 1.79617 0.00008 -0.00048 0.00419 0.00371 1.79988 D1 -0.94527 -0.00018 -0.00912 -0.00534 -0.01447 -0.95974 D2 0.91372 -0.00006 -0.01022 0.00091 -0.00931 0.90440 D3 1.17115 -0.00017 -0.00941 -0.00630 -0.01571 1.15544 D4 3.03014 -0.00006 -0.01051 -0.00004 -0.01056 3.01958 D5 -3.06266 -0.00022 -0.00270 -0.00841 -0.01110 -3.07376 D6 -1.20367 -0.00011 -0.00380 -0.00216 -0.00594 -1.20961 D7 2.63639 0.00101 0.03735 0.03744 0.07478 2.71117 D8 0.78456 0.00084 0.03709 0.03211 0.06919 0.85375 D9 -1.58895 0.00085 0.03843 0.03520 0.07365 -1.51530 D10 2.84239 0.00068 0.03817 0.02987 0.06806 2.91046 D11 0.52755 0.00086 0.03396 0.03776 0.07171 0.59926 D12 -1.32429 0.00069 0.03371 0.03243 0.06613 -1.25817 D13 2.64362 0.00075 0.03876 0.03162 0.07040 2.71402 D14 -1.78282 0.00075 0.03547 0.03699 0.07248 -1.71034 D15 -1.52815 0.00081 0.03378 0.03616 0.06992 -1.45823 D16 0.32859 0.00081 0.03048 0.04153 0.07200 0.40060 D17 0.57604 0.00100 0.03847 0.03563 0.07409 0.65012 D18 2.43278 0.00100 0.03517 0.04100 0.07617 2.50895 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.144894 0.001800 NO RMS Displacement 0.046905 0.001200 NO Predicted change in Energy=-7.011998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895020 2.401775 -0.031483 2 1 0 -0.848500 2.323381 1.057304 3 1 0 -0.370409 3.293332 -0.380025 4 1 0 -1.929806 2.425158 -0.377892 5 6 0 1.566131 0.964981 -0.073780 6 1 0 1.946803 -0.056739 -0.125871 7 1 0 2.191601 1.622019 -0.680535 8 1 0 1.520308 1.312133 0.960695 9 6 0 -0.923837 -0.450002 0.009154 10 1 0 -0.855647 -1.304039 -0.666256 11 1 0 -0.439334 -0.667626 0.962915 12 1 0 -1.970005 -0.181346 0.164008 13 16 0 -0.101501 0.962024 -0.818234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092596 0.000000 3 H 1.091592 1.798692 0.000000 4 H 1.091480 1.799825 1.784783 0.000000 5 C 2.850163 2.992498 3.043878 3.800812 0.000000 6 H 3.758878 3.857278 4.081304 4.609927 1.091575 7 H 3.249080 3.571304 3.073677 4.209825 1.091359 8 H 2.829408 2.577442 3.049179 3.864444 1.092132 9 C 2.852213 2.965797 3.803984 3.070558 2.865134 10 H 3.759993 4.016079 4.631761 3.891514 3.371126 11 H 3.258482 3.020340 4.182993 3.685727 2.786042 12 H 2.804697 2.886072 3.863686 2.662543 3.724898 13 S 1.822508 2.434943 2.387328 2.382722 1.826257 6 7 8 9 10 6 H 0.000000 7 H 1.784883 0.000000 8 H 1.798982 1.800083 0.000000 9 C 2.900597 3.804589 3.159809 0.000000 10 H 3.114724 4.224659 3.890565 1.090966 0.000000 11 H 2.693008 3.855544 2.785615 1.091679 1.797926 12 H 3.929496 4.613496 3.879107 1.091157 1.786497 13 S 2.390145 2.390161 2.432577 1.831564 2.393089 11 12 13 11 H 0.000000 12 H 1.793787 0.000000 13 S 2.437700 2.400709 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033720 1.642983 0.265021 2 1 0 0.001010 1.552640 1.353384 3 1 0 0.950552 2.140531 -0.056597 4 1 0 -0.832749 2.192062 -0.107902 5 6 0 1.414349 -0.850468 0.265915 6 1 0 1.220524 -1.923178 0.208800 7 1 0 2.305642 -0.606223 -0.314606 8 1 0 1.521508 -0.527945 1.303821 9 6 0 -1.450204 -0.792810 0.263066 10 1 0 -1.808041 -1.562073 -0.422786 11 1 0 -1.173863 -1.226903 1.225855 12 1 0 -2.216058 -0.026767 0.394483 13 16 0 0.002768 -0.000649 -0.521779 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9113332 5.8545252 3.6476183 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.6247596992 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680944317 A.U. after 12 cycles Convg = 0.5581D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232545 0.000543725 0.001141302 2 1 0.000129392 -0.000436270 -0.000810337 3 1 -0.000183503 0.000056203 -0.000243307 4 1 0.000115743 0.000497634 -0.000321099 5 6 0.000422968 -0.000002204 -0.000118094 6 1 0.000550302 0.000270146 -0.000707299 7 1 -0.000081976 0.000159819 0.000364568 8 1 -0.000335698 -0.001065263 -0.000314093 9 6 0.000640156 -0.000386155 0.000855357 10 1 0.000448163 -0.000039168 0.000323190 11 1 -0.000602391 0.001006243 0.000086693 12 1 -0.000270043 -0.000447931 -0.000939831 13 16 -0.001065657 -0.000156779 0.000682951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141302 RMS 0.000538759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001165152 RMS 0.000482963 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 11 12 13 14 DE= -7.16D-04 DEPred=-7.01D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 4.0363D+00 7.5524D-01 Trust test= 1.02D+00 RLast= 2.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.02351 0.02356 0.04557 0.07441 Eigenvalues --- 0.08420 0.08427 0.08736 0.08781 0.08810 Eigenvalues --- 0.11162 0.14399 0.14580 0.15683 0.15963 Eigenvalues --- 0.15995 0.15997 0.16009 0.16054 0.17015 Eigenvalues --- 0.21884 0.27994 0.37189 0.37226 0.37229 Eigenvalues --- 0.37230 0.37230 0.37254 0.37409 0.38266 Eigenvalues --- 0.42471 0.42656 0.44213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.98917109D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.44560 -3.44560 Iteration 1 RMS(Cart)= 0.13422602 RMS(Int)= 0.16927442 Iteration 2 RMS(Cart)= 0.13105061 RMS(Int)= 0.07304185 Iteration 3 RMS(Cart)= 0.09775204 RMS(Int)= 0.00648707 Iteration 4 RMS(Cart)= 0.00672564 RMS(Int)= 0.00005410 Iteration 5 RMS(Cart)= 0.00002243 RMS(Int)= 0.00005141 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06471 -0.00078 0.01162 0.00142 0.01305 2.07775 R2 2.06281 0.00004 -0.00189 0.00296 0.00107 2.06388 R3 2.06260 0.00000 -0.00068 0.00231 0.00163 2.06423 R4 3.44404 0.00028 -0.00835 -0.00532 -0.01367 3.43037 R5 2.06278 -0.00002 0.00139 0.00448 0.00587 2.06864 R6 2.06237 -0.00015 0.00286 0.00399 0.00685 2.06922 R7 2.06383 -0.00063 0.00885 0.00453 0.01338 2.07721 R8 3.45113 0.00018 -0.03095 -0.01627 -0.04721 3.40391 R9 2.06163 -0.00015 0.00263 0.00487 0.00750 2.06913 R10 2.06297 -0.00039 0.00838 0.00468 0.01306 2.07603 R11 2.06199 0.00002 0.00125 0.00384 0.00509 2.06708 R12 3.46115 -0.00004 -0.03335 -0.02188 -0.05523 3.40592 A1 1.93513 0.00037 -0.01413 -0.00442 -0.01851 1.91662 A2 1.93711 0.00030 -0.01930 -0.01470 -0.03395 1.90315 A3 1.93367 -0.00072 0.04208 -0.03180 0.01032 1.94399 A4 1.91431 -0.00040 0.03120 0.00752 0.03854 1.95284 A5 1.87353 0.00002 -0.01923 0.02784 0.00854 1.88207 A6 1.86785 0.00042 -0.02059 0.01784 -0.00280 1.86504 A7 1.91464 -0.00036 0.01623 -0.00524 0.01092 1.92556 A8 1.93623 -0.00002 -0.00071 -0.00011 -0.00080 1.93544 A9 1.87285 0.00030 -0.01407 0.00310 -0.01100 1.86185 A10 1.93830 0.00024 -0.00703 -0.01800 -0.02492 1.91338 A11 1.87305 0.00022 -0.02971 0.02685 -0.00283 1.87022 A12 1.92658 -0.00037 0.03430 -0.00506 0.02930 1.95588 A13 1.93594 0.00033 -0.00949 -0.01443 -0.02392 1.91203 A14 1.91827 -0.00021 0.00700 -0.01177 -0.00482 1.91345 A15 1.87107 0.00014 -0.02486 0.03672 0.01184 1.88291 A16 1.92902 0.00016 -0.00181 0.01334 0.01156 1.94058 A17 1.92740 -0.00049 0.04298 -0.02179 0.02120 1.94859 A18 1.88049 0.00007 -0.01438 -0.00127 -0.01565 1.86483 A19 1.79295 0.00047 -0.00107 -0.00402 -0.00510 1.78785 A20 1.79111 0.00012 0.01468 -0.00255 0.01211 1.80322 A21 1.79988 -0.00040 0.01277 -0.01889 -0.00610 1.79377 D1 -0.95974 0.00007 -0.04985 -0.04639 -0.09623 -1.05598 D2 0.90440 -0.00018 -0.03209 -0.06857 -0.10067 0.80373 D3 1.15544 0.00010 -0.05414 -0.05310 -0.10732 1.04812 D4 3.01958 -0.00014 -0.03638 -0.07528 -0.11176 2.90782 D5 -3.07376 -0.00014 -0.03824 -0.02100 -0.05913 -3.13288 D6 -1.20961 -0.00039 -0.02048 -0.04318 -0.06357 -1.27318 D7 2.71117 0.00082 0.25765 0.27918 0.53679 -3.03522 D8 0.85375 0.00067 0.23840 0.28890 0.52725 1.38100 D9 -1.51530 0.00067 0.25377 0.28855 0.54242 -0.97288 D10 2.91046 0.00051 0.23452 0.29828 0.53287 -2.83985 D11 0.59926 0.00088 0.24709 0.28036 0.52742 1.12668 D12 -1.25817 0.00073 0.22784 0.29008 0.51788 -0.74029 D13 2.71402 0.00054 0.24257 0.31845 0.56103 -3.00813 D14 -1.71034 0.00097 0.24975 0.30764 0.55741 -1.15292 D15 -1.45823 0.00074 0.24091 0.31093 0.55185 -0.90637 D16 0.40060 0.00117 0.24810 0.30012 0.54824 0.94884 D17 0.65012 0.00068 0.25527 0.31348 0.56871 1.21884 D18 2.50895 0.00110 0.26246 0.30267 0.56510 3.07405 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 1.036650 0.001800 NO RMS Displacement 0.348757 0.001200 NO Predicted change in Energy=-2.560056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846170 2.421410 -0.039305 2 1 0 -0.832850 2.349094 1.057733 3 1 0 -0.244797 3.274285 -0.361423 4 1 0 -1.881359 2.501669 -0.378644 5 6 0 1.528015 0.906268 -0.164786 6 1 0 2.048017 0.088851 -0.674443 7 1 0 1.986124 1.867121 -0.421472 8 1 0 1.550507 0.765930 0.925199 9 6 0 -0.946989 -0.410957 0.096187 10 1 0 -0.478807 -1.350245 -0.215950 11 1 0 -0.835988 -0.287969 1.182211 12 1 0 -2.001096 -0.410854 -0.195991 13 16 0 -0.153824 0.930449 -0.809316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099500 0.000000 3 H 1.092156 1.793262 0.000000 4 H 1.092342 1.784890 1.809853 0.000000 5 C 2.819247 3.024894 2.964630 3.770261 0.000000 6 H 3.771014 4.050744 3.937253 4.620518 1.094679 7 H 2.911216 3.219777 2.638319 3.919428 1.094984 8 H 3.068377 2.864326 3.342208 4.060850 1.099212 9 C 2.837397 2.924975 3.779350 3.095464 2.815818 10 H 3.793618 3.928451 4.632731 4.102543 3.020232 11 H 2.972026 2.640001 3.927081 3.363205 2.971382 12 H 3.062699 3.248682 4.085609 2.920699 3.767015 13 S 1.815275 2.441209 2.387980 2.374571 1.801273 6 7 8 9 10 6 H 0.000000 7 H 1.797239 0.000000 8 H 1.806878 1.793295 0.000000 9 C 3.132689 3.749768 2.882675 0.000000 10 H 2.943816 4.058272 3.146194 1.094937 0.000000 11 H 3.450601 3.896220 2.621473 1.098588 1.791888 12 H 4.107790 4.597601 3.905864 1.093851 1.788916 13 S 2.361055 2.367943 2.437284 1.802336 2.378920 11 12 13 11 H 0.000000 12 H 1.808872 0.000000 13 S 2.432297 2.363826 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414646 0.826268 0.255044 2 1 0 1.293741 0.895982 1.345650 3 1 0 2.308317 0.244895 0.018055 4 1 0 1.461640 1.834157 -0.163478 5 6 0 0.019267 -1.623434 0.260183 6 1 0 -0.749200 -2.222404 -0.238833 7 1 0 1.011050 -2.051589 0.081184 8 1 0 -0.168771 -1.566823 1.341712 9 6 0 -1.422562 0.795229 0.265361 10 1 0 -2.323953 0.257330 -0.046162 11 1 0 -1.343516 0.776620 1.360943 12 1 0 -1.458562 1.821654 -0.111024 13 16 0 -0.006178 0.001363 -0.516973 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0299929 5.9471679 3.7180448 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9743270695 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.681975067 A.U. after 13 cycles Convg = 0.3291D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004233499 -0.000020116 0.009714227 2 1 0.002027527 -0.001481399 -0.004470478 3 1 -0.002599322 -0.000248229 -0.002706360 4 1 0.001501690 0.003016698 -0.002060851 5 6 0.008993271 -0.000247283 0.004980601 6 1 0.000930955 0.002423502 0.001636034 7 1 0.000712164 -0.003068598 -0.001424946 8 1 -0.002037071 0.000141694 -0.004679872 9 6 -0.004017350 -0.006703918 0.006132358 10 1 -0.001341238 0.001875629 -0.001308584 11 1 -0.000740848 0.001631230 -0.004435126 12 1 0.001091907 -0.001470159 0.001216860 13 16 -0.000288188 0.004150949 -0.002593862 ------------------------------------------------------------------- Cartesian Forces: Max 0.009714227 RMS 0.003504523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008224893 RMS 0.002431378 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.03D-03 DEPred=-2.56D-03 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.90D+00 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.02353 0.02359 0.04568 0.07360 Eigenvalues --- 0.08290 0.08402 0.08708 0.08794 0.08804 Eigenvalues --- 0.11339 0.14428 0.14647 0.15780 0.15962 Eigenvalues --- 0.15999 0.16009 0.16028 0.16047 0.17001 Eigenvalues --- 0.22144 0.28946 0.37193 0.37229 0.37230 Eigenvalues --- 0.37230 0.37237 0.37262 0.37425 0.38315 Eigenvalues --- 0.42517 0.42669 0.45107 RFO step: Lambda=-5.17388905D-04 EMin= 2.22888447D-03 Quartic linear search produced a step of -0.36591. Iteration 1 RMS(Cart)= 0.10590575 RMS(Int)= 0.00736825 Iteration 2 RMS(Cart)= 0.00768159 RMS(Int)= 0.00003052 Iteration 3 RMS(Cart)= 0.00003021 RMS(Int)= 0.00002142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 -0.00434 -0.00477 -0.00485 -0.00962 2.06813 R2 2.06388 -0.00083 -0.00039 -0.00170 -0.00209 2.06178 R3 2.06423 -0.00056 -0.00060 -0.00147 -0.00207 2.06216 R4 3.43037 0.00250 0.00500 0.01175 0.01676 3.44713 R5 2.06864 -0.00213 -0.00215 -0.00308 -0.00523 2.06342 R6 2.06922 -0.00206 -0.00251 -0.00323 -0.00573 2.06349 R7 2.07721 -0.00470 -0.00490 -0.00479 -0.00968 2.06753 R8 3.40391 0.00822 0.01728 0.01753 0.03481 3.43872 R9 2.06913 -0.00181 -0.00275 -0.00269 -0.00544 2.06370 R10 2.07603 -0.00428 -0.00478 -0.00500 -0.00978 2.06625 R11 2.06708 -0.00138 -0.00186 -0.00217 -0.00403 2.06304 R12 3.40592 0.00648 0.02021 0.01476 0.03498 3.44090 A1 1.91662 0.00210 0.00677 0.00837 0.01513 1.93175 A2 1.90315 0.00227 0.01242 0.01083 0.02326 1.92641 A3 1.94399 -0.00305 -0.00378 -0.00351 -0.00730 1.93669 A4 1.95284 -0.00316 -0.01410 -0.00754 -0.02171 1.93114 A5 1.88207 -0.00058 -0.00313 -0.00721 -0.01037 1.87170 A6 1.86504 0.00225 0.00103 -0.00163 -0.00063 1.86441 A7 1.92556 -0.00250 -0.00399 -0.00331 -0.00730 1.91826 A8 1.93544 -0.00015 0.00029 -0.00005 0.00026 1.93569 A9 1.86185 0.00321 0.00402 0.00390 0.00794 1.86979 A10 1.91338 0.00145 0.00912 0.00531 0.01441 1.92779 A11 1.87022 0.00142 0.00104 -0.00205 -0.00102 1.86921 A12 1.95588 -0.00344 -0.01072 -0.00404 -0.01476 1.94112 A13 1.91203 0.00229 0.00875 0.00894 0.01765 1.92967 A14 1.91345 -0.00100 0.00177 0.00023 0.00202 1.91547 A15 1.88291 -0.00120 -0.00433 -0.00886 -0.01321 1.86970 A16 1.94058 -0.00044 -0.00423 0.00036 -0.00385 1.93673 A17 1.94859 -0.00253 -0.00776 -0.00737 -0.01514 1.93345 A18 1.86483 0.00282 0.00573 0.00633 0.01208 1.87691 A19 1.78785 0.00133 0.00187 0.00529 0.00715 1.79501 A20 1.80322 -0.00123 -0.00443 0.00027 -0.00421 1.79900 A21 1.79377 0.00104 0.00223 0.00846 0.01069 1.80446 D1 -1.05598 0.00046 0.03521 -0.00367 0.03154 -1.02444 D2 0.80373 0.00162 0.03684 0.00712 0.04395 0.84768 D3 1.04812 0.00083 0.03927 -0.00012 0.03913 1.08725 D4 2.90782 0.00199 0.04089 0.01067 0.05154 2.95936 D5 -3.13288 -0.00197 0.02163 -0.01382 0.00785 -3.12503 D6 -1.27318 -0.00081 0.02326 -0.00303 0.02026 -1.25292 D7 -3.03522 -0.00071 -0.19642 0.03457 -0.16184 3.08613 D8 1.38100 -0.00011 -0.19293 0.03013 -0.16282 1.21818 D9 -0.97288 -0.00125 -0.19848 0.03167 -0.16679 -1.13968 D10 -2.83985 -0.00065 -0.19498 0.02724 -0.16777 -3.00763 D11 1.12668 -0.00058 -0.19299 0.03448 -0.15848 0.96820 D12 -0.74029 0.00002 -0.18950 0.03004 -0.15946 -0.89975 D13 -3.00813 -0.00099 -0.20529 0.03763 -0.16768 3.10737 D14 -1.15292 0.00038 -0.20396 0.04604 -0.15796 -1.31088 D15 -0.90637 -0.00048 -0.20193 0.03845 -0.16345 -1.06982 D16 0.94884 0.00089 -0.20061 0.04685 -0.15373 0.79511 D17 1.21884 -0.00069 -0.20810 0.03859 -0.16950 1.04934 D18 3.07405 0.00068 -0.20678 0.04699 -0.15978 2.91426 Item Value Threshold Converged? Maximum Force 0.008225 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.315235 0.001800 NO RMS Displacement 0.105870 0.001200 NO Predicted change in Energy=-1.053306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866688 2.421084 -0.029507 2 1 0 -0.836136 2.345567 1.061865 3 1 0 -0.292078 3.282864 -0.372356 4 1 0 -1.899134 2.484018 -0.377240 5 6 0 1.554854 0.924646 -0.137285 6 1 0 2.042456 0.024534 -0.517174 7 1 0 2.060977 1.812344 -0.522237 8 1 0 1.547862 0.932746 0.956752 9 6 0 -0.951612 -0.429921 0.072347 10 1 0 -0.584951 -1.358630 -0.369982 11 1 0 -0.721759 -0.396481 1.140806 12 1 0 -2.025898 -0.338608 -0.099164 13 16 0 -0.137108 0.940887 -0.806825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 H 1.091048 1.797641 0.000000 4 H 1.091249 1.794480 1.794661 0.000000 5 C 2.848651 3.028830 3.004599 3.797269 0.000000 6 H 3.800578 4.020802 4.010952 4.648093 1.091912 7 H 3.030606 3.344693 2.778807 4.019285 1.091951 8 H 3.002984 2.773186 3.267257 4.008461 1.094090 9 C 2.854088 2.948867 3.797041 3.096928 2.856776 10 H 3.805462 3.979241 4.650726 4.061166 3.137875 11 H 3.054392 2.745568 4.001483 3.462362 2.926066 12 H 2.994081 3.157264 4.024404 2.839121 3.797242 13 S 1.824142 2.440034 2.386972 2.381287 1.819694 6 7 8 9 10 6 H 0.000000 7 H 1.787913 0.000000 8 H 1.800536 1.795659 0.000000 9 C 3.085208 3.802233 2.981007 0.000000 10 H 2.972890 4.132698 3.399929 1.092061 0.000000 11 H 3.250698 3.922785 2.636646 1.093415 1.796365 12 H 4.105863 4.637686 3.937393 1.091716 1.786090 13 S 2.382037 2.381598 2.439139 1.820844 2.383102 11 12 13 11 H 0.000000 12 H 1.800459 0.000000 13 S 2.433853 2.388602 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459571 1.582075 0.259096 2 1 0 0.352872 1.531856 1.347132 3 1 0 1.494715 1.787928 -0.017469 4 1 0 -0.207135 2.341131 -0.153409 5 6 0 1.144407 -1.183029 0.262382 6 1 0 0.888556 -2.175796 -0.113418 7 1 0 2.151845 -0.911730 -0.059834 8 1 0 1.069254 -1.147195 1.353299 9 6 0 -1.600906 -0.392825 0.263541 10 1 0 -1.958495 -1.322870 -0.183383 11 1 0 -1.488007 -0.505128 1.345298 12 1 0 -2.289767 0.419820 0.024956 13 16 0 -0.002017 -0.003459 -0.515830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9238091 5.8895775 3.6529503 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8748854814 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682990878 A.U. after 13 cycles Convg = 0.3866D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381514 -0.001972700 0.003804444 2 1 0.000896311 -0.000505111 -0.001739460 3 1 -0.001090495 0.000439548 -0.001115784 4 1 0.000300071 0.001415093 -0.000906453 5 6 0.001044988 -0.000400210 0.002511982 6 1 0.000410894 0.000571797 -0.000059027 7 1 0.000284349 -0.000759890 -0.000872984 8 1 -0.001049988 -0.000222548 -0.001647342 9 6 0.001226987 -0.001433964 0.002292426 10 1 -0.000496999 0.000244400 -0.000186598 11 1 -0.000641135 0.000848501 -0.001148689 12 1 0.000222586 -0.000181372 -0.000628417 13 16 -0.000726054 0.001956455 -0.000304097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804444 RMS 0.001219689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001682644 RMS 0.000704263 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -1.02D-03 DEPred=-1.05D-03 R= 9.64D-01 SS= 1.41D+00 RLast= 5.75D-01 DXNew= 4.0363D+00 1.7249D+00 Trust test= 9.64D-01 RLast= 5.75D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.02309 0.02356 0.04626 0.07399 Eigenvalues --- 0.08371 0.08440 0.08617 0.08793 0.08864 Eigenvalues --- 0.11253 0.14524 0.14667 0.15822 0.15964 Eigenvalues --- 0.15997 0.16004 0.16048 0.16356 0.17019 Eigenvalues --- 0.20417 0.28387 0.37193 0.37210 0.37230 Eigenvalues --- 0.37230 0.37235 0.37256 0.37364 0.37966 Eigenvalues --- 0.42100 0.42591 0.42720 RFO step: Lambda=-1.40756792D-04 EMin= 2.69457268D-03 Quartic linear search produced a step of 0.08026. Iteration 1 RMS(Cart)= 0.00828351 RMS(Int)= 0.00004585 Iteration 2 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06813 -0.00168 -0.00077 -0.00233 -0.00310 2.06503 R2 2.06178 0.00013 -0.00017 0.00097 0.00081 2.06259 R3 2.06216 0.00008 -0.00017 0.00077 0.00060 2.06276 R4 3.44713 -0.00039 0.00134 -0.00139 -0.00005 3.44708 R5 2.06342 -0.00027 -0.00042 0.00013 -0.00029 2.06312 R6 2.06349 -0.00019 -0.00046 0.00056 0.00010 2.06359 R7 2.06753 -0.00163 -0.00078 -0.00208 -0.00286 2.06467 R8 3.43872 0.00064 0.00279 0.00059 0.00338 3.44210 R9 2.06370 -0.00030 -0.00044 0.00029 -0.00014 2.06355 R10 2.06625 -0.00123 -0.00078 -0.00160 -0.00239 2.06387 R11 2.06304 -0.00013 -0.00032 0.00032 0.00000 2.06304 R12 3.44090 0.00041 0.00281 -0.00002 0.00279 3.44369 A1 1.93175 0.00064 0.00121 0.00202 0.00324 1.93499 A2 1.92641 0.00088 0.00187 0.00532 0.00718 1.93359 A3 1.93669 -0.00128 -0.00059 -0.00284 -0.00343 1.93326 A4 1.93114 -0.00157 -0.00174 -0.01078 -0.01253 1.91861 A5 1.87170 0.00023 -0.00083 0.00170 0.00086 1.87257 A6 1.86441 0.00107 -0.00005 0.00439 0.00433 1.86875 A7 1.91826 -0.00078 -0.00059 -0.00430 -0.00489 1.91337 A8 1.93569 0.00035 0.00002 0.00182 0.00184 1.93754 A9 1.86979 0.00079 0.00064 0.00241 0.00305 1.87284 A10 1.92779 0.00097 0.00116 0.00394 0.00510 1.93289 A11 1.86921 0.00019 -0.00008 0.00120 0.00112 1.87033 A12 1.94112 -0.00156 -0.00118 -0.00523 -0.00641 1.93471 A13 1.92967 0.00070 0.00142 0.00354 0.00495 1.93462 A14 1.91547 -0.00031 0.00016 -0.00304 -0.00287 1.91260 A15 1.86970 0.00031 -0.00106 0.00449 0.00343 1.87313 A16 1.93673 0.00030 -0.00031 0.00085 0.00053 1.93726 A17 1.93345 -0.00055 -0.00122 -0.00111 -0.00233 1.93112 A18 1.87691 -0.00048 0.00097 -0.00488 -0.00392 1.87300 A19 1.79501 0.00035 0.00057 -0.00243 -0.00187 1.79313 A20 1.79900 -0.00031 -0.00034 -0.00342 -0.00378 1.79523 A21 1.80446 -0.00061 0.00086 -0.00493 -0.00408 1.80038 D1 -1.02444 0.00078 0.00253 0.01102 0.01355 -1.01088 D2 0.84768 0.00013 0.00353 0.00390 0.00743 0.85511 D3 1.08725 0.00095 0.00314 0.01289 0.01603 1.10328 D4 2.95936 0.00031 0.00414 0.00577 0.00990 2.96927 D5 -3.12503 -0.00021 0.00063 0.00347 0.00410 -3.12093 D6 -1.25292 -0.00086 0.00163 -0.00365 -0.00202 -1.25494 D7 3.08613 -0.00023 -0.01299 0.00039 -0.01259 3.07353 D8 1.21818 0.00018 -0.01307 0.00638 -0.00669 1.21149 D9 -1.13968 -0.00064 -0.01339 -0.00277 -0.01615 -1.15583 D10 -3.00763 -0.00023 -0.01347 0.00322 -0.01025 -3.01787 D11 0.96820 -0.00024 -0.01272 -0.00026 -0.01298 0.95522 D12 -0.89975 0.00017 -0.01280 0.00572 -0.00708 -0.90683 D13 3.10737 -0.00012 -0.01346 0.01949 0.00602 3.11340 D14 -1.31088 -0.00004 -0.01268 0.01423 0.00155 -1.30933 D15 -1.06982 0.00060 -0.01312 0.02596 0.01284 -1.05698 D16 0.79511 0.00068 -0.01234 0.02070 0.00837 0.80348 D17 1.04934 0.00033 -0.01360 0.02322 0.00962 1.05895 D18 2.91426 0.00041 -0.01282 0.01796 0.00514 2.91941 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.023252 0.001800 NO RMS Displacement 0.008286 0.001200 NO Predicted change in Energy=-7.620021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867003 2.418599 -0.025423 2 1 0 -0.823831 2.339213 1.063602 3 1 0 -0.302252 3.284811 -0.374780 4 1 0 -1.901159 2.485775 -0.368242 5 6 0 1.554853 0.924376 -0.136967 6 1 0 2.042612 0.021093 -0.508590 7 1 0 2.067317 1.805570 -0.528567 8 1 0 1.538545 0.939675 0.955380 9 6 0 -0.949806 -0.429515 0.070631 10 1 0 -0.582688 -1.359995 -0.367390 11 1 0 -0.725386 -0.387637 1.138656 12 1 0 -2.023170 -0.339774 -0.107358 13 16 0 -0.137247 0.942861 -0.810951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092768 0.000000 3 H 1.091475 1.798651 0.000000 4 H 1.091567 1.797858 1.787458 0.000000 5 C 2.847899 3.016831 3.012814 3.799405 0.000000 6 H 3.800966 4.007738 4.020964 4.652708 1.091757 7 H 3.039604 3.343429 2.797618 4.029540 1.092004 8 H 2.989289 2.747951 3.264586 3.996744 1.092576 9 C 2.850936 2.944098 3.796569 3.097837 2.854722 10 H 3.804675 3.973667 4.653271 4.065503 3.136962 11 H 3.041397 2.729658 3.994547 3.451040 2.923711 12 H 2.991999 3.160148 4.021280 2.840189 3.794892 13 S 1.824117 2.436216 2.387929 2.384945 1.821483 6 7 8 9 10 6 H 0.000000 7 H 1.784760 0.000000 8 H 1.800302 1.797630 0.000000 9 C 3.081089 3.802325 2.974786 0.000000 10 H 2.969771 4.131502 3.396739 1.091985 0.000000 11 H 3.246890 3.922879 2.630728 1.092152 1.798338 12 H 4.101439 4.638104 3.930931 1.091716 1.784224 13 S 2.385972 2.384138 2.434792 1.822321 2.387113 11 12 13 11 H 0.000000 12 H 1.799746 0.000000 13 S 2.432509 2.386819 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316571 1.614733 0.262099 2 1 0 0.222870 1.545558 1.348642 3 1 0 1.325135 1.919889 -0.022501 4 1 0 -0.413442 2.316322 -0.145789 5 6 0 1.243372 -1.078140 0.264183 6 1 0 1.072916 -2.092366 -0.102183 7 1 0 2.224121 -0.729005 -0.065528 8 1 0 1.163612 -1.036344 1.353042 9 6 0 -1.558738 -0.532600 0.264741 10 1 0 -1.834695 -1.492537 -0.176622 11 1 0 -1.434487 -0.623357 1.346000 12 1 0 -2.316261 0.214256 0.019363 13 16 0 -0.001062 -0.002898 -0.518785 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9174879 5.8897687 3.6576626 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8623387996 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683094151 A.U. after 10 cycles Convg = 0.5371D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157818 -0.000796096 0.001747755 2 1 0.000442590 -0.000174378 -0.000762814 3 1 -0.000485922 0.000064198 -0.000557206 4 1 0.000212776 0.000508607 -0.000322290 5 6 0.000596838 -0.000101576 0.001135186 6 1 0.000051347 0.000217995 -0.000022426 7 1 0.000032246 -0.000514265 -0.000441315 8 1 -0.000488253 -0.000111988 -0.000757713 9 6 0.000550039 -0.000658721 0.000904556 10 1 -0.000130230 0.000328277 -0.000031758 11 1 -0.000392935 0.000547998 -0.000437731 12 1 0.000135770 -0.000188902 -0.000377664 13 16 -0.000366448 0.000878850 -0.000076581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747755 RMS 0.000552552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000745052 RMS 0.000326147 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.03D-04 DEPred=-7.62D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 4.79D-02 DXNew= 4.0363D+00 1.4369D-01 Trust test= 1.36D+00 RLast= 4.79D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.01437 0.02357 0.04592 0.06950 Eigenvalues --- 0.08273 0.08415 0.08446 0.08787 0.08805 Eigenvalues --- 0.11182 0.14499 0.14621 0.15779 0.15824 Eigenvalues --- 0.15991 0.16009 0.16049 0.16406 0.17014 Eigenvalues --- 0.18838 0.29071 0.37179 0.37225 0.37230 Eigenvalues --- 0.37232 0.37242 0.37242 0.37442 0.37663 Eigenvalues --- 0.40093 0.42574 0.42690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.13835594D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01252 -1.01252 Iteration 1 RMS(Cart)= 0.02408138 RMS(Int)= 0.00047970 Iteration 2 RMS(Cart)= 0.00049350 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06503 -0.00072 -0.00314 -0.00034 -0.00348 2.06156 R2 2.06259 -0.00003 0.00082 -0.00055 0.00027 2.06286 R3 2.06276 -0.00007 0.00061 -0.00059 0.00002 2.06278 R4 3.44708 -0.00027 -0.00005 0.00048 0.00043 3.44751 R5 2.06312 -0.00016 -0.00030 -0.00051 -0.00081 2.06231 R6 2.06359 -0.00024 0.00010 -0.00088 -0.00078 2.06281 R7 2.06467 -0.00075 -0.00290 -0.00055 -0.00344 2.06123 R8 3.44210 0.00016 0.00342 0.00025 0.00368 3.44578 R9 2.06355 -0.00030 -0.00014 -0.00085 -0.00100 2.06256 R10 2.06387 -0.00050 -0.00242 -0.00023 -0.00264 2.06122 R11 2.06304 -0.00009 0.00000 -0.00032 -0.00032 2.06273 R12 3.44369 -0.00009 0.00283 -0.00130 0.00153 3.44521 A1 1.93499 0.00033 0.00328 0.00098 0.00426 1.93925 A2 1.93359 0.00040 0.00727 0.00096 0.00822 1.94181 A3 1.93326 -0.00052 -0.00347 0.00115 -0.00233 1.93093 A4 1.91861 -0.00059 -0.01268 0.00010 -0.01259 1.90602 A5 1.87257 -0.00003 0.00087 -0.00225 -0.00137 1.87120 A6 1.86875 0.00039 0.00439 -0.00111 0.00327 1.87202 A7 1.91337 -0.00028 -0.00495 -0.00020 -0.00515 1.90823 A8 1.93754 0.00021 0.00187 0.00046 0.00233 1.93987 A9 1.87284 0.00018 0.00309 -0.00169 0.00141 1.87425 A10 1.93289 0.00052 0.00516 0.00172 0.00689 1.93979 A11 1.87033 0.00003 0.00114 -0.00110 0.00004 1.87036 A12 1.93471 -0.00068 -0.00649 0.00065 -0.00584 1.92887 A13 1.93462 0.00045 0.00501 0.00237 0.00738 1.94200 A14 1.91260 -0.00010 -0.00290 -0.00052 -0.00343 1.90917 A15 1.87313 -0.00009 0.00348 -0.00330 0.00018 1.87331 A16 1.93726 0.00015 0.00054 0.00099 0.00151 1.93877 A17 1.93112 -0.00030 -0.00236 -0.00042 -0.00279 1.92833 A18 1.87300 -0.00014 -0.00397 0.00068 -0.00330 1.86969 A19 1.79313 0.00017 -0.00190 0.00070 -0.00122 1.79191 A20 1.79523 -0.00017 -0.00382 0.00010 -0.00374 1.79148 A21 1.80038 -0.00029 -0.00413 0.00081 -0.00334 1.79704 D1 -1.01088 0.00042 0.01372 0.00276 0.01648 -0.99440 D2 0.85511 0.00011 0.00752 0.00387 0.01140 0.86651 D3 1.10328 0.00049 0.01623 0.00322 0.01945 1.12272 D4 2.96927 0.00018 0.01003 0.00434 0.01437 2.98364 D5 -3.12093 -0.00001 0.00415 0.00161 0.00576 -3.11518 D6 -1.25494 -0.00032 -0.00205 0.00273 0.00068 -1.25426 D7 3.07353 -0.00016 -0.01275 0.02172 0.00897 3.08251 D8 1.21149 0.00005 -0.00678 0.02115 0.01437 1.22586 D9 -1.15583 -0.00038 -0.01635 0.02006 0.00371 -1.15212 D10 -3.01787 -0.00016 -0.01038 0.01948 0.00911 -3.00876 D11 0.95522 -0.00013 -0.01314 0.02185 0.00871 0.96393 D12 -0.90683 0.00009 -0.00717 0.02128 0.01411 -0.89272 D13 3.11340 0.00008 0.00610 0.04094 0.04703 -3.12276 D14 -1.30933 0.00012 0.00157 0.04197 0.04355 -1.26578 D15 -1.05698 0.00040 0.01300 0.04151 0.05450 -1.00248 D16 0.80348 0.00043 0.00847 0.04254 0.05101 0.85449 D17 1.05895 0.00032 0.00974 0.04289 0.05263 1.11158 D18 2.91941 0.00035 0.00521 0.04393 0.04915 2.96856 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.072576 0.001800 NO RMS Displacement 0.024074 0.001200 NO Predicted change in Energy=-7.102186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865058 2.417826 -0.017563 2 1 0 -0.803596 2.337371 1.068656 3 1 0 -0.311131 3.286050 -0.379472 4 1 0 -1.901998 2.488849 -0.351107 5 6 0 1.554697 0.920582 -0.141297 6 1 0 2.044859 0.024235 -0.525093 7 1 0 2.066355 1.804935 -0.525618 8 1 0 1.533545 0.921149 0.949252 9 6 0 -0.951042 -0.426940 0.072262 10 1 0 -0.553041 -1.357736 -0.335773 11 1 0 -0.763792 -0.352860 1.144266 12 1 0 -2.018827 -0.363319 -0.145145 13 16 0 -0.140186 0.944909 -0.813368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090928 0.000000 3 H 1.091617 1.799887 0.000000 4 H 1.091577 1.801433 1.779660 0.000000 5 C 2.848203 3.005466 3.022165 3.801608 0.000000 6 H 3.801905 4.000542 4.026330 4.656423 1.091328 7 H 3.037588 3.325932 2.804907 4.030635 1.091594 8 H 2.987988 2.735356 3.280411 3.993942 1.090754 9 C 2.847482 2.942101 3.794713 3.096027 2.853094 10 H 3.801773 3.960936 4.650289 4.076290 3.109841 11 H 3.006128 2.691588 3.970938 3.406900 2.941040 12 H 3.013673 3.200598 4.035967 2.861981 3.797168 13 S 1.824343 2.433326 2.387138 2.387764 1.823430 6 7 8 9 10 6 H 0.000000 7 H 1.780830 0.000000 8 H 1.799886 1.800057 0.000000 9 C 3.088011 3.800449 2.959667 0.000000 10 H 2.948690 4.110932 3.346408 1.091457 0.000000 11 H 3.288994 3.931199 2.634177 1.090753 1.801307 12 H 4.099768 4.640560 3.932799 1.091549 1.781497 13 S 2.388548 2.385637 2.430795 1.823129 2.387618 11 12 13 11 H 0.000000 12 H 1.799389 0.000000 13 S 2.430107 2.384801 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077190 1.642106 0.264831 2 1 0 -0.138164 1.547208 1.349912 3 1 0 0.822161 2.184700 -0.032467 4 1 0 -0.954094 2.152545 -0.137699 5 6 0 1.463305 -0.753544 0.266094 6 1 0 1.546836 -1.775148 -0.108532 7 1 0 2.333273 -0.178240 -0.056020 8 1 0 1.362610 -0.739677 1.352101 9 6 0 -1.386694 -0.886402 0.266090 10 1 0 -1.399066 -1.899385 -0.140102 11 1 0 -1.266907 -0.896270 1.350201 12 1 0 -2.303252 -0.368873 -0.022987 13 16 0 0.000005 -0.002489 -0.521031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9131208 5.8903318 3.6621411 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8697888662 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683186495 A.U. after 12 cycles Convg = 0.4738D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245453 -0.000054282 -0.000697347 2 1 0.000104011 0.000022387 0.000235845 3 1 0.000131491 -0.000022892 0.000034309 4 1 -0.000100062 -0.000398808 0.000308507 5 6 -0.000180672 -0.000103503 -0.000412950 6 1 -0.000170324 -0.000316503 0.000053758 7 1 -0.000001997 0.000034898 -0.000007092 8 1 0.000055896 0.000153566 0.000411009 9 6 -0.000024590 0.000090465 -0.000704231 10 1 0.000237405 -0.000018133 0.000227072 11 1 -0.000067452 -0.000004898 0.000426351 12 1 -0.000080677 -0.000123212 -0.000053704 13 16 -0.000148482 0.000740914 0.000178473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740914 RMS 0.000271240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000559111 RMS 0.000188687 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -9.23D-05 DEPred=-7.10D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9213D-01 Trust test= 1.30D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00909 0.02360 0.04628 0.07405 Eigenvalues --- 0.08406 0.08459 0.08784 0.08801 0.09026 Eigenvalues --- 0.11345 0.14549 0.14628 0.15801 0.15948 Eigenvalues --- 0.16000 0.16010 0.16118 0.16773 0.17052 Eigenvalues --- 0.19826 0.28986 0.37177 0.37229 0.37230 Eigenvalues --- 0.37236 0.37239 0.37295 0.37464 0.38511 Eigenvalues --- 0.40991 0.42703 0.43611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-6.17645857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30927 -0.26867 -0.04060 Iteration 1 RMS(Cart)= 0.01487826 RMS(Int)= 0.00017420 Iteration 2 RMS(Cart)= 0.00017997 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06156 0.00024 -0.00120 0.00029 -0.00091 2.06064 R2 2.06286 0.00003 0.00012 0.00011 0.00023 2.06309 R3 2.06278 -0.00002 0.00003 -0.00004 -0.00001 2.06278 R4 3.44751 -0.00056 0.00013 -0.00205 -0.00192 3.44559 R5 2.06231 0.00016 -0.00026 0.00032 0.00006 2.06237 R6 2.06281 0.00003 -0.00024 0.00009 -0.00015 2.06267 R7 2.06123 0.00041 -0.00118 0.00079 -0.00039 2.06083 R8 3.44578 -0.00025 0.00127 -0.00084 0.00043 3.44622 R9 2.06256 0.00002 -0.00031 0.00007 -0.00025 2.06231 R10 2.06122 0.00040 -0.00091 0.00082 -0.00009 2.06113 R11 2.06273 0.00008 -0.00010 0.00016 0.00006 2.06279 R12 3.44521 -0.00005 0.00059 -0.00048 0.00010 3.44532 A1 1.93925 -0.00003 0.00145 -0.00020 0.00125 1.94050 A2 1.94181 -0.00006 0.00283 -0.00056 0.00227 1.94408 A3 1.93093 -0.00006 -0.00086 -0.00159 -0.00245 1.92849 A4 1.90602 0.00033 -0.00440 0.00193 -0.00247 1.90355 A5 1.87120 0.00001 -0.00039 0.00073 0.00034 1.87154 A6 1.87202 -0.00019 0.00119 -0.00023 0.00095 1.87297 A7 1.90823 0.00019 -0.00179 0.00080 -0.00099 1.90724 A8 1.93987 0.00003 0.00080 0.00007 0.00087 1.94074 A9 1.87425 -0.00029 0.00056 -0.00099 -0.00043 1.87382 A10 1.93979 -0.00007 0.00234 -0.00033 0.00201 1.94180 A11 1.87036 0.00002 0.00006 0.00087 0.00093 1.87130 A12 1.92887 0.00011 -0.00206 -0.00041 -0.00248 1.92640 A13 1.94200 -0.00014 0.00248 -0.00133 0.00115 1.94315 A14 1.90917 0.00003 -0.00118 -0.00013 -0.00131 1.90787 A15 1.87331 -0.00005 0.00019 0.00009 0.00028 1.87359 A16 1.93877 -0.00008 0.00049 -0.00035 0.00013 1.93890 A17 1.92833 0.00012 -0.00096 0.00046 -0.00050 1.92783 A18 1.86969 0.00014 -0.00118 0.00138 0.00020 1.86990 A19 1.79191 0.00000 -0.00045 -0.00020 -0.00067 1.79124 A20 1.79148 0.00012 -0.00131 0.00027 -0.00104 1.79044 A21 1.79704 -0.00021 -0.00120 -0.00222 -0.00342 1.79363 D1 -0.99440 0.00019 0.00565 0.00897 0.01462 -0.97978 D2 0.86651 0.00001 0.00383 0.00663 0.01046 0.87697 D3 1.12272 0.00013 0.00666 0.00825 0.01491 1.13764 D4 2.98364 -0.00006 0.00485 0.00591 0.01075 2.99439 D5 -3.11518 0.00042 0.00195 0.01075 0.01270 -3.10248 D6 -1.25426 0.00023 0.00013 0.00841 0.00853 -1.24573 D7 3.08251 -0.00015 0.00226 -0.00368 -0.00142 3.08109 D8 1.22586 -0.00021 0.00417 -0.00324 0.00093 1.22679 D9 -1.15212 -0.00006 0.00049 -0.00280 -0.00231 -1.15443 D10 -3.00876 -0.00012 0.00240 -0.00237 0.00003 -3.00873 D11 0.96393 -0.00007 0.00217 -0.00290 -0.00074 0.96319 D12 -0.89272 -0.00014 0.00408 -0.00247 0.00161 -0.89111 D13 -3.12276 0.00026 0.01479 0.01558 0.03037 -3.09239 D14 -1.26578 0.00023 0.01353 0.01478 0.02831 -1.23747 D15 -1.00248 0.00013 0.01738 0.01428 0.03165 -0.97084 D16 0.85449 0.00010 0.01612 0.01348 0.02959 0.88408 D17 1.11158 0.00018 0.01667 0.01498 0.03164 1.14322 D18 2.96856 0.00015 0.01541 0.01418 0.02959 2.99814 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.043951 0.001800 NO RMS Displacement 0.014877 0.001200 NO Predicted change in Energy=-2.160116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863110 2.418495 -0.013641 2 1 0 -0.786873 2.337763 1.071135 3 1 0 -0.317680 3.288790 -0.383757 4 1 0 -1.903905 2.486578 -0.335578 5 6 0 1.552897 0.918330 -0.143481 6 1 0 2.040692 0.021788 -0.529922 7 1 0 2.067556 1.801749 -0.525719 8 1 0 1.529118 0.915418 0.946802 9 6 0 -0.951160 -0.424428 0.070901 10 1 0 -0.533042 -1.354365 -0.318186 11 1 0 -0.786300 -0.334156 1.145287 12 1 0 -2.015218 -0.379060 -0.168402 13 16 0 -0.142190 0.948148 -0.815438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090444 0.000000 3 H 1.091738 1.800362 0.000000 4 H 1.091574 1.802428 1.778195 0.000000 5 C 2.846830 2.994095 3.029170 3.800761 0.000000 6 H 3.800370 3.990269 4.031945 4.655406 1.091361 7 H 3.038322 3.314366 2.814391 4.034557 1.091517 8 H 2.984032 2.720724 3.288456 3.987316 1.090546 9 C 2.845542 2.942305 3.794206 3.089807 2.849431 10 H 3.799495 3.953031 4.648609 4.078285 3.089790 11 H 2.987658 2.672948 3.960216 3.376173 2.949828 12 H 3.029458 3.228996 4.047362 2.872668 3.796747 13 S 1.823327 2.430186 2.386577 2.387609 1.823660 6 7 8 9 10 6 H 0.000000 7 H 1.780169 0.000000 8 H 1.800277 1.801060 0.000000 9 C 3.084035 3.797955 2.951977 0.000000 10 H 2.926215 4.094781 3.317320 1.091326 0.000000 11 H 3.305284 3.936857 2.638559 1.090703 1.801865 12 H 4.091672 4.642483 3.934676 1.091579 1.780590 13 S 2.388437 2.386535 2.428957 1.823183 2.387800 11 12 13 11 H 0.000000 12 H 1.799454 0.000000 13 S 2.429737 2.385031 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192967 1.631347 0.266402 2 1 0 -0.234017 1.528686 1.351227 3 1 0 0.658884 2.241480 -0.040158 4 1 0 -1.109451 2.075552 -0.126373 5 6 0 1.511179 -0.649076 0.266678 6 1 0 1.665905 -1.662080 -0.108756 7 1 0 2.340187 -0.015471 -0.053788 8 1 0 1.405308 -0.642708 1.352054 9 6 0 -1.318733 -0.982034 0.266407 10 1 0 -1.240648 -2.000613 -0.117511 11 1 0 -1.214346 -0.958000 1.351837 12 1 0 -2.271365 -0.550425 -0.046243 13 16 0 0.000167 -0.001115 -0.522451 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9119336 5.8976249 3.6678778 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9251544891 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683198808 A.U. after 10 cycles Convg = 0.5125D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194205 0.000299035 -0.001165350 2 1 -0.000096339 0.000250955 0.000586847 3 1 0.000263621 -0.000097496 0.000196132 4 1 -0.000183391 -0.000526087 0.000471717 5 6 -0.000341344 -0.000067707 -0.000732172 6 1 -0.000197050 -0.000348029 0.000146902 7 1 -0.000006045 0.000133272 0.000121311 8 1 0.000291777 0.000197704 0.000480578 9 6 -0.000321330 0.000208620 -0.000935919 10 1 0.000344845 -0.000079844 0.000233606 11 1 0.000009265 -0.000140086 0.000404220 12 1 -0.000101548 -0.000039590 0.000044838 13 16 0.000143333 0.000209253 0.000147289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165350 RMS 0.000367396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000562110 RMS 0.000226532 Search for a local minimum. Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -1.23D-05 DEPred=-2.16D-05 R= 5.70D-01 SS= 1.41D+00 RLast= 8.02D-02 DXNew= 4.0363D+00 2.4072D-01 Trust test= 5.70D-01 RLast= 8.02D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00498 0.02359 0.04846 0.07584 Eigenvalues --- 0.08414 0.08466 0.08750 0.08798 0.09425 Eigenvalues --- 0.11361 0.14416 0.14516 0.15802 0.15967 Eigenvalues --- 0.15998 0.16008 0.16169 0.16897 0.17372 Eigenvalues --- 0.22238 0.28458 0.37206 0.37228 0.37230 Eigenvalues --- 0.37236 0.37242 0.37308 0.37452 0.38584 Eigenvalues --- 0.42646 0.42700 0.44084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-6.96540477D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24038 -1.41781 0.10986 0.06758 Iteration 1 RMS(Cart)= 0.01973714 RMS(Int)= 0.00026177 Iteration 2 RMS(Cart)= 0.00027245 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06064 0.00056 -0.00031 0.00038 0.00008 2.06072 R2 2.06309 -0.00002 0.00018 -0.00017 0.00002 2.06310 R3 2.06278 0.00000 -0.00005 0.00003 -0.00002 2.06275 R4 3.44559 -0.00008 -0.00245 0.00017 -0.00229 3.44330 R5 2.06237 0.00014 0.00024 -0.00008 0.00016 2.06253 R6 2.06267 0.00007 -0.00005 -0.00017 -0.00022 2.06245 R7 2.06083 0.00047 0.00032 -0.00052 -0.00020 2.06063 R8 3.44622 -0.00023 -0.00034 -0.00005 -0.00039 3.44583 R9 2.06231 0.00012 -0.00012 0.00001 -0.00011 2.06220 R10 2.06113 0.00038 0.00051 -0.00044 0.00007 2.06120 R11 2.06279 0.00009 0.00013 -0.00001 0.00012 2.06290 R12 3.44532 -0.00006 -0.00033 0.00000 -0.00034 3.44498 A1 1.94050 -0.00021 0.00058 -0.00068 -0.00010 1.94040 A2 1.94408 -0.00032 0.00087 -0.00101 -0.00014 1.94394 A3 1.92849 0.00040 -0.00239 0.00312 0.00074 1.92922 A4 1.90355 0.00049 0.00002 0.00007 0.00009 1.90364 A5 1.87154 -0.00008 0.00060 -0.00151 -0.00091 1.87062 A6 1.87297 -0.00026 0.00031 0.00000 0.00031 1.87328 A7 1.90724 0.00025 0.00002 0.00018 0.00019 1.90743 A8 1.94074 -0.00011 0.00054 -0.00102 -0.00048 1.94025 A9 1.87382 -0.00030 -0.00099 -0.00052 -0.00151 1.87231 A10 1.94180 -0.00028 0.00092 0.00031 0.00123 1.94303 A11 1.87130 0.00001 0.00107 -0.00022 0.00085 1.87215 A12 1.92640 0.00043 -0.00160 0.00127 -0.00033 1.92606 A13 1.94315 -0.00024 -0.00022 0.00014 -0.00008 1.94307 A14 1.90787 0.00013 -0.00082 0.00102 0.00020 1.90807 A15 1.87359 -0.00011 0.00008 -0.00154 -0.00145 1.87214 A16 1.93890 -0.00011 -0.00014 -0.00034 -0.00047 1.93842 A17 1.92783 0.00019 0.00003 0.00065 0.00068 1.92852 A18 1.86990 0.00015 0.00110 0.00003 0.00113 1.87103 A19 1.79124 -0.00002 -0.00048 0.00211 0.00163 1.79288 A20 1.79044 0.00017 -0.00037 0.00181 0.00144 1.79188 A21 1.79363 0.00001 -0.00337 0.00074 -0.00263 1.79100 D1 -0.97978 0.00002 0.01429 0.00901 0.02330 -0.95648 D2 0.87697 0.00008 0.01044 0.01098 0.02142 0.89839 D3 1.13764 -0.00006 0.01397 0.00908 0.02305 1.16068 D4 2.99439 0.00000 0.01012 0.01104 0.02116 3.01555 D5 -3.10248 0.00034 0.01445 0.00839 0.02284 -3.07964 D6 -1.24573 0.00040 0.01060 0.01035 0.02095 -1.22477 D7 3.08109 -0.00011 -0.00250 -0.01080 -0.01330 3.06779 D8 1.22679 -0.00028 -0.00094 -0.01359 -0.01453 1.21225 D9 -1.15443 0.00004 -0.00243 -0.01098 -0.01341 -1.16784 D10 -3.00873 -0.00014 -0.00088 -0.01376 -0.01464 -3.02337 D11 0.96319 -0.00004 -0.00158 -0.00998 -0.01157 0.95162 D12 -0.89111 -0.00022 -0.00003 -0.01277 -0.01280 -0.90392 D13 -3.09239 0.00023 0.02891 0.00653 0.03544 -3.05695 D14 -1.23747 0.00027 0.02728 0.00955 0.03683 -1.20064 D15 -0.97084 -0.00002 0.02872 0.00612 0.03484 -0.93600 D16 0.88408 0.00002 0.02709 0.00914 0.03623 0.92031 D17 1.14322 0.00006 0.02926 0.00611 0.03537 1.17859 D18 2.99814 0.00010 0.02763 0.00913 0.03676 3.03490 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.058615 0.001800 NO RMS Displacement 0.019737 0.001200 NO Predicted change in Energy=-2.120524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861564 2.421218 -0.007283 2 1 0 -0.764626 2.347208 1.076361 3 1 0 -0.329798 3.293576 -0.392156 4 1 0 -1.908667 2.479577 -0.310065 5 6 0 1.551481 0.915553 -0.144862 6 1 0 2.030225 0.011772 -0.525960 7 1 0 2.073492 1.791493 -0.533953 8 1 0 1.528644 0.919282 0.945331 9 6 0 -0.951633 -0.422502 0.066212 10 1 0 -0.507233 -1.348395 -0.302699 11 1 0 -0.815371 -0.318698 1.143419 12 1 0 -2.010202 -0.398981 -0.199420 13 16 0 -0.143962 0.953949 -0.814923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090485 0.000000 3 H 1.091747 1.800342 0.000000 4 H 1.091561 1.802367 1.778246 0.000000 5 C 2.847585 2.984187 3.042262 3.800800 0.000000 6 H 3.799591 3.979055 4.044483 4.653121 1.091444 7 H 3.047702 3.310112 2.837633 4.047366 1.091402 8 H 2.979325 2.704668 3.298477 3.978146 1.090438 9 C 2.846095 2.954093 3.795526 3.078890 2.846141 10 H 3.797736 3.952915 4.646222 4.076450 3.064095 11 H 2.972102 2.667232 3.955035 3.337403 2.963956 12 H 3.051198 3.274238 4.061513 2.882473 3.796915 13 S 1.822117 2.429680 2.384768 2.386756 1.823453 6 7 8 9 10 6 H 0.000000 7 H 1.780264 0.000000 8 H 1.799959 1.801636 0.000000 9 C 3.070950 3.796492 2.953812 0.000000 10 H 2.887662 4.070935 3.293134 1.091267 0.000000 11 H 3.315638 3.951204 2.658240 1.090741 1.801799 12 H 4.074358 4.646143 3.946099 1.091642 1.780721 13 S 2.387108 2.386949 2.428437 1.823005 2.386447 11 12 13 11 H 0.000000 12 H 1.799245 0.000000 13 S 2.430128 2.385815 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513532 0.639488 0.267084 2 1 0 -1.435630 0.573806 1.352799 3 1 0 -1.634057 1.674795 -0.057762 4 1 0 -2.350741 0.048152 -0.108292 5 6 0 1.312386 0.990096 0.266300 6 1 0 2.268074 0.612092 -0.101158 7 1 0 1.182207 2.022342 -0.063363 8 1 0 1.248142 0.909361 1.351846 9 6 0 0.202807 -1.630850 0.265747 10 1 0 1.145256 -2.048321 -0.092544 11 1 0 0.199614 -1.533349 1.352117 12 1 0 -0.622888 -2.258797 -0.074240 13 16 0 -0.000622 0.000470 -0.522137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9106282 5.9048072 3.6694631 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9644168743 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683236904 A.U. after 13 cycles Convg = 0.4474D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166921 0.000588172 -0.001067370 2 1 -0.000091592 0.000151841 0.000471173 3 1 0.000223950 -0.000018123 0.000251676 4 1 -0.000182045 -0.000461938 0.000421814 5 6 -0.000381990 -0.000093092 -0.000788564 6 1 -0.000126292 -0.000249122 0.000110252 7 1 -0.000011912 0.000218523 0.000215836 8 1 0.000367606 0.000201191 0.000619526 9 6 -0.000499449 0.000258719 -0.000924715 10 1 0.000241890 -0.000194095 0.000213794 11 1 0.000148464 -0.000203506 0.000399732 12 1 -0.000028162 0.000034261 0.000050809 13 16 0.000172611 -0.000232830 0.000026037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067370 RMS 0.000373862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000605063 RMS 0.000218697 Search for a local minimum. Step number 20 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -3.81D-05 DEPred=-2.12D-05 R= 1.80D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 4.0363D+00 3.2575D-01 Trust test= 1.80D+00 RLast= 1.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00376 0.02388 0.04895 0.07451 Eigenvalues --- 0.08381 0.08452 0.08513 0.08806 0.08915 Eigenvalues --- 0.11278 0.14304 0.14599 0.15784 0.15982 Eigenvalues --- 0.15999 0.16117 0.16216 0.16901 0.17379 Eigenvalues --- 0.19994 0.29213 0.37171 0.37212 0.37231 Eigenvalues --- 0.37236 0.37248 0.37314 0.37495 0.38173 Eigenvalues --- 0.42076 0.42750 0.42799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.76562586D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76771 -0.73708 -0.53223 0.59692 -0.09533 Iteration 1 RMS(Cart)= 0.01109492 RMS(Int)= 0.00007522 Iteration 2 RMS(Cart)= 0.00007715 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06072 0.00045 0.00148 -0.00029 0.00119 2.06191 R2 2.06310 0.00000 -0.00004 -0.00014 -0.00017 2.06293 R3 2.06275 0.00004 0.00003 -0.00001 0.00002 2.06278 R4 3.44330 0.00020 -0.00203 0.00165 -0.00039 3.44292 R5 2.06253 0.00011 0.00050 -0.00021 0.00030 2.06283 R6 2.06245 0.00010 0.00023 -0.00017 0.00006 2.06251 R7 2.06063 0.00061 0.00129 0.00035 0.00164 2.06227 R8 3.44583 -0.00010 -0.00181 0.00086 -0.00095 3.44488 R9 2.06220 0.00019 0.00039 0.00009 0.00048 2.06268 R10 2.06120 0.00040 0.00115 -0.00005 0.00110 2.06230 R11 2.06290 0.00001 0.00025 -0.00039 -0.00014 2.06277 R12 3.44498 0.00003 -0.00075 0.00055 -0.00020 3.44478 A1 1.94040 -0.00021 -0.00187 0.00012 -0.00175 1.93865 A2 1.94394 -0.00028 -0.00348 -0.00019 -0.00367 1.94027 A3 1.92922 0.00023 0.00133 -0.00113 0.00020 1.92942 A4 1.90364 0.00041 0.00511 0.00012 0.00523 1.90887 A5 1.87062 0.00009 0.00008 0.00104 0.00112 1.87174 A6 1.87328 -0.00023 -0.00096 0.00011 -0.00085 1.87243 A7 1.90743 0.00022 0.00223 0.00005 0.00229 1.90972 A8 1.94025 -0.00014 -0.00134 0.00013 -0.00121 1.93904 A9 1.87231 -0.00021 -0.00159 0.00021 -0.00137 1.87094 A10 1.94303 -0.00037 -0.00196 -0.00083 -0.00279 1.94024 A11 1.87215 -0.00003 0.00077 -0.00088 -0.00011 1.87204 A12 1.92606 0.00054 0.00198 0.00132 0.00330 1.92936 A13 1.94307 -0.00031 -0.00325 -0.00028 -0.00353 1.93954 A14 1.90807 0.00009 0.00156 0.00033 0.00189 1.90996 A15 1.87214 0.00007 -0.00087 0.00048 -0.00038 1.87176 A16 1.93842 -0.00003 -0.00107 0.00114 0.00007 1.93850 A17 1.92852 0.00014 0.00169 -0.00081 0.00087 1.92939 A18 1.87103 0.00006 0.00216 -0.00090 0.00125 1.87228 A19 1.79288 -0.00016 0.00167 -0.00121 0.00047 1.79334 A20 1.79188 0.00018 0.00259 0.00026 0.00286 1.79473 A21 1.79100 0.00014 -0.00084 0.00121 0.00037 1.79137 D1 -0.95648 -0.00008 0.01136 0.00307 0.01443 -0.94205 D2 0.89839 0.00008 0.01175 0.00407 0.01583 0.91421 D3 1.16068 -0.00014 0.00992 0.00319 0.01311 1.17379 D4 3.01555 0.00002 0.01031 0.00419 0.01451 3.03005 D5 -3.07964 0.00027 0.01542 0.00391 0.01933 -3.06031 D6 -1.22477 0.00043 0.01581 0.00492 0.02073 -1.20404 D7 3.06779 0.00000 -0.01595 -0.00001 -0.01597 3.05183 D8 1.21225 -0.00019 -0.01898 -0.00029 -0.01927 1.19299 D9 -1.16784 0.00013 -0.01376 -0.00029 -0.01406 -1.18189 D10 -3.02337 -0.00006 -0.01679 -0.00057 -0.01736 -3.04074 D11 0.95162 -0.00002 -0.01451 -0.00107 -0.01558 0.93604 D12 -0.90392 -0.00020 -0.01753 -0.00136 -0.01888 -0.92280 D13 -3.05695 0.00019 0.00512 0.00296 0.00808 -3.04887 D14 -1.20064 0.00011 0.00745 0.00211 0.00955 -1.19109 D15 -0.93600 -0.00006 0.00161 0.00244 0.00405 -0.93195 D16 0.92031 -0.00013 0.00393 0.00159 0.00551 0.92583 D17 1.17859 0.00002 0.00264 0.00279 0.00543 1.18403 D18 3.03490 -0.00006 0.00496 0.00194 0.00690 3.04180 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.031281 0.001800 NO RMS Displacement 0.011097 0.001200 NO Predicted change in Energy=-6.885186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860575 2.423761 -0.005488 2 1 0 -0.751435 2.355606 1.078012 3 1 0 -0.337632 3.297695 -0.398528 4 1 0 -1.912388 2.471368 -0.293512 5 6 0 1.550760 0.915430 -0.143382 6 1 0 2.021832 0.002598 -0.512736 7 1 0 2.078363 1.783306 -0.542946 8 1 0 1.531503 0.933841 0.947598 9 6 0 -0.952622 -0.423083 0.060731 10 1 0 -0.501028 -1.347061 -0.304977 11 1 0 -0.822288 -0.321666 1.139485 12 1 0 -2.009818 -0.403478 -0.210342 13 16 0 -0.143887 0.956734 -0.813916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091114 0.000000 3 H 1.091655 1.799704 0.000000 4 H 1.091574 1.800636 1.781488 0.000000 5 C 2.847563 2.977585 3.050625 3.799589 0.000000 6 H 3.798368 3.969652 4.054353 4.649835 1.091601 7 H 3.055552 3.311010 2.855042 4.057307 1.091432 8 H 2.974941 2.692625 3.300535 3.970482 1.091306 9 C 2.849100 2.965881 3.799121 3.069932 2.846085 10 H 3.799746 3.960443 4.648571 4.070930 3.058564 11 H 2.974860 2.678914 3.962341 3.323076 2.967745 12 H 3.058758 3.294834 4.065748 2.877699 3.797593 13 S 1.821912 2.430092 2.385411 2.385903 1.822951 6 7 8 9 10 6 H 0.000000 7 H 1.781861 0.000000 8 H 1.800058 1.800658 0.000000 9 C 3.058994 3.797295 2.966253 0.000000 10 H 2.868722 4.063137 3.301915 1.091521 0.000000 11 H 3.305148 3.959199 2.674594 1.091321 1.800310 12 H 4.063316 4.648212 3.958561 1.091571 1.782064 13 S 2.385670 2.386428 2.431129 1.822897 2.386219 11 12 13 11 H 0.000000 12 H 1.799709 0.000000 13 S 2.431113 2.386666 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581664 -0.449311 0.266215 2 1 0 -1.485433 -0.436148 1.352997 3 1 0 -2.327515 0.273150 -0.070635 4 1 0 -1.852478 -1.443683 -0.093530 5 6 0 0.401867 1.593780 0.265107 6 1 0 1.391462 1.887654 -0.089762 7 1 0 -0.337117 2.319982 -0.078052 8 1 0 0.386372 1.499460 1.352219 9 6 0 1.181594 -1.143413 0.265251 10 1 0 2.177985 -0.871140 -0.087581 11 1 0 1.116552 -1.073533 1.352389 12 1 0 0.937111 -2.150165 -0.078560 13 16 0 -0.001108 -0.000745 -0.521183 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9134363 5.9020503 3.6669484 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9505112179 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683286225 A.U. after 13 cycles Convg = 0.3050D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033025 0.000198056 -0.000044249 2 1 -0.000041143 0.000062678 0.000178667 3 1 0.000028846 -0.000034859 -0.000009410 4 1 -0.000020874 -0.000110937 0.000110111 5 6 -0.000087512 -0.000145538 -0.000160212 6 1 -0.000007006 -0.000000019 0.000048005 7 1 0.000063220 0.000091841 0.000035405 8 1 0.000068947 0.000097885 0.000056709 9 6 -0.000195489 0.000168107 -0.000092485 10 1 0.000042150 -0.000023378 -0.000001590 11 1 0.000018272 -0.000037627 -0.000030197 12 1 -0.000022820 -0.000007661 -0.000033646 13 16 0.000186434 -0.000258549 -0.000057107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258549 RMS 0.000098906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000212623 RMS 0.000077479 Search for a local minimum. Step number 21 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -4.93D-05 DEPred=-6.89D-06 R= 7.16D+00 SS= 1.41D+00 RLast= 6.13D-02 DXNew= 4.0363D+00 1.8387D-01 Trust test= 7.16D+00 RLast= 6.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00235 0.00289 0.02338 0.04788 0.06130 Eigenvalues --- 0.08115 0.08452 0.08496 0.08810 0.08818 Eigenvalues --- 0.11394 0.14567 0.15033 0.15537 0.15890 Eigenvalues --- 0.16019 0.16097 0.16376 0.16776 0.17456 Eigenvalues --- 0.18151 0.29571 0.36753 0.37219 0.37233 Eigenvalues --- 0.37240 0.37273 0.37288 0.37515 0.37743 Eigenvalues --- 0.39856 0.42731 0.43405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.03894360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26834 0.08750 -0.65860 0.37166 -0.06890 Iteration 1 RMS(Cart)= 0.00826237 RMS(Int)= 0.00003841 Iteration 2 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06191 0.00016 0.00038 0.00005 0.00043 2.06234 R2 2.06293 -0.00001 -0.00009 0.00003 -0.00006 2.06287 R3 2.06278 -0.00001 0.00000 -0.00004 -0.00004 2.06273 R4 3.44292 0.00021 -0.00031 0.00029 -0.00002 3.44289 R5 2.06283 -0.00002 0.00006 -0.00009 -0.00003 2.06280 R6 2.06251 0.00009 -0.00007 0.00029 0.00022 2.06273 R7 2.06227 0.00005 0.00025 0.00008 0.00033 2.06260 R8 3.44488 0.00002 -0.00027 0.00027 0.00000 3.44488 R9 2.06268 0.00004 0.00010 0.00004 0.00013 2.06281 R10 2.06230 -0.00002 0.00017 -0.00013 0.00003 2.06233 R11 2.06277 0.00002 -0.00003 0.00002 -0.00002 2.06275 R12 3.44478 -0.00006 -0.00010 0.00009 -0.00001 3.44477 A1 1.93865 -0.00001 -0.00059 0.00060 0.00001 1.93866 A2 1.94027 -0.00008 -0.00115 0.00003 -0.00112 1.93915 A3 1.92942 0.00015 0.00089 -0.00048 0.00042 1.92984 A4 1.90887 0.00009 0.00131 -0.00004 0.00127 1.91015 A5 1.87174 -0.00007 -0.00022 0.00018 -0.00005 1.87169 A6 1.87243 -0.00008 -0.00018 -0.00032 -0.00050 1.87193 A7 1.90972 0.00001 0.00063 -0.00017 0.00045 1.91017 A8 1.93904 -0.00002 -0.00060 0.00050 -0.00010 1.93894 A9 1.87094 0.00003 -0.00068 0.00070 0.00002 1.87096 A10 1.94024 -0.00011 -0.00044 -0.00066 -0.00110 1.93914 A11 1.87204 0.00002 -0.00001 0.00019 0.00018 1.87222 A12 1.92936 0.00008 0.00111 -0.00052 0.00060 1.92996 A13 1.93954 -0.00003 -0.00082 -0.00006 -0.00087 1.93866 A14 1.90996 0.00001 0.00074 -0.00037 0.00037 1.91033 A15 1.87176 -0.00003 -0.00069 0.00030 -0.00039 1.87137 A16 1.93850 0.00001 -0.00008 0.00045 0.00037 1.93886 A17 1.92939 0.00002 0.00044 -0.00029 0.00015 1.92954 A18 1.87228 0.00001 0.00045 -0.00005 0.00040 1.87268 A19 1.79334 -0.00005 0.00082 -0.00082 0.00000 1.79335 A20 1.79473 -0.00011 0.00134 -0.00141 -0.00007 1.79466 A21 1.79137 0.00021 -0.00003 0.00101 0.00098 1.79235 D1 -0.94205 -0.00008 0.00887 0.00223 0.01110 -0.93095 D2 0.91421 0.00010 0.00949 0.00264 0.01213 0.92634 D3 1.17379 -0.00005 0.00854 0.00280 0.01134 1.18513 D4 3.03005 0.00013 0.00916 0.00321 0.01236 3.04242 D5 -3.06031 -0.00001 0.00987 0.00267 0.01254 -3.04777 D6 -1.20404 0.00017 0.01048 0.00308 0.01357 -1.19047 D7 3.05183 -0.00006 -0.00797 -0.00403 -0.01200 3.03983 D8 1.19299 0.00000 -0.00963 -0.00258 -0.01222 1.18077 D9 -1.18189 -0.00003 -0.00759 -0.00377 -0.01136 -1.19326 D10 -3.04074 0.00004 -0.00925 -0.00233 -0.01158 -3.05232 D11 0.93604 -0.00010 -0.00747 -0.00477 -0.01224 0.92380 D12 -0.92280 -0.00004 -0.00914 -0.00332 -0.01246 -0.93526 D13 -3.04887 0.00003 0.00883 -0.00141 0.00741 -3.04145 D14 -1.19109 0.00001 0.01010 -0.00240 0.00769 -1.18340 D15 -0.93195 -0.00001 0.00766 -0.00146 0.00619 -0.92576 D16 0.92583 -0.00003 0.00893 -0.00246 0.00647 0.93230 D17 1.18403 0.00003 0.00809 -0.00111 0.00698 1.19100 D18 3.04180 0.00001 0.00936 -0.00210 0.00726 3.04906 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.023737 0.001800 NO RMS Displacement 0.008263 0.001200 NO Predicted change in Energy=-4.227443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859815 2.424076 -0.002889 2 1 0 -0.741108 2.359690 1.080067 3 1 0 -0.344593 3.299375 -0.402943 4 1 0 -1.914574 2.464697 -0.280951 5 6 0 1.551201 0.915438 -0.142874 6 1 0 2.018013 -0.002987 -0.503620 7 1 0 2.082824 1.777459 -0.550030 8 1 0 1.532771 0.944433 0.948066 9 6 0 -0.953953 -0.422741 0.057200 10 1 0 -0.497055 -1.345715 -0.304651 11 1 0 -0.830118 -0.320464 1.136656 12 1 0 -2.009522 -0.406515 -0.220323 13 16 0 -0.143288 0.958304 -0.813707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091343 0.000000 3 H 1.091624 1.799874 0.000000 4 H 1.091552 1.800116 1.782248 0.000000 5 C 2.847557 2.972562 3.056930 3.798797 0.000000 6 H 3.797797 3.962708 4.061728 4.648041 1.091584 7 H 3.062124 3.312220 2.868835 4.064959 1.091549 8 H 2.969533 2.681586 3.300829 3.963064 1.091481 9 C 2.849007 2.972117 3.799631 3.061770 2.847200 10 H 3.799208 3.963210 4.648630 4.065607 3.055214 11 H 2.971859 2.682230 3.963500 3.307987 2.972428 12 H 3.062899 3.309347 4.066811 2.873421 3.798987 13 S 1.821901 2.430566 2.385343 2.385478 1.822950 6 7 8 9 10 6 H 0.000000 7 H 1.782229 0.000000 8 H 1.800127 1.800217 0.000000 9 C 3.053407 3.798898 2.974324 0.000000 10 H 2.857984 4.058349 3.306700 1.091592 0.000000 11 H 3.301992 3.966286 2.686778 1.091339 1.799843 12 H 4.057602 4.650349 3.967119 1.091562 1.782348 13 S 2.385677 2.386654 2.431709 1.822894 2.385957 11 12 13 11 H 0.000000 12 H 1.799942 0.000000 13 S 2.431235 2.386978 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506511 -0.658732 0.265790 2 1 0 -1.418459 -0.622128 1.352959 3 1 0 -2.344566 -0.051170 -0.080875 4 1 0 -1.632547 -1.685008 -0.084007 5 6 0 0.182479 1.633841 0.264967 6 1 0 1.129363 2.053457 -0.079837 7 1 0 -0.641163 2.257204 -0.087895 8 1 0 0.166916 1.540622 1.352348 9 6 0 1.324990 -0.974073 0.265253 10 1 0 2.275625 -0.564587 -0.081427 11 1 0 1.247247 -0.919391 1.352445 12 1 0 1.223218 -2.003056 -0.084524 13 16 0 -0.000711 -0.000760 -0.520953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9110103 5.9038038 3.6661014 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9425496804 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683259982 A.U. after 12 cycles Convg = 0.3172D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100511 0.000133766 0.000083377 2 1 -0.000025206 -0.000032188 -0.000004674 3 1 -0.000044142 0.000015638 -0.000022664 4 1 -0.000036576 0.000032906 0.000016859 5 6 -0.000112614 -0.000034377 -0.000047716 6 1 0.000070944 0.000014322 0.000012186 7 1 -0.000021040 0.000023105 -0.000000599 8 1 0.000013833 -0.000021136 -0.000049999 9 6 0.000022946 0.000080445 0.000044758 10 1 -0.000028985 -0.000008949 -0.000034563 11 1 0.000025908 0.000004426 0.000078042 12 1 0.000011614 0.000043758 -0.000030529 13 16 0.000223830 -0.000251717 -0.000044478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251717 RMS 0.000072326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237999 RMS 0.000059351 Search for a local minimum. Step number 22 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= 2.62D-05 DEPred=-4.23D-06 R=-6.21D+00 Trust test=-6.21D+00 RLast= 4.54D-02 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00236 0.00371 0.02270 0.04783 0.05836 Eigenvalues --- 0.08100 0.08458 0.08506 0.08811 0.08851 Eigenvalues --- 0.11358 0.14430 0.14846 0.15373 0.15858 Eigenvalues --- 0.16012 0.16114 0.16348 0.17105 0.17637 Eigenvalues --- 0.18138 0.28956 0.36391 0.37225 0.37233 Eigenvalues --- 0.37252 0.37269 0.37309 0.37499 0.37861 Eigenvalues --- 0.39564 0.42752 0.43792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.10046043D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86828 0.09192 -0.01903 -0.02720 0.08602 Iteration 1 RMS(Cart)= 0.00336394 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06234 0.00000 -0.00003 0.00008 0.00005 2.06239 R2 2.06287 0.00000 -0.00001 0.00000 -0.00001 2.06286 R3 2.06273 0.00003 0.00001 0.00004 0.00005 2.06278 R4 3.44289 0.00024 0.00032 0.00038 0.00070 3.44360 R5 2.06280 0.00002 -0.00002 0.00005 0.00002 2.06282 R6 2.06273 0.00000 -0.00001 0.00004 0.00003 2.06276 R7 2.06260 -0.00005 -0.00006 0.00001 -0.00006 2.06254 R8 3.44488 -0.00007 0.00002 -0.00019 -0.00017 3.44471 R9 2.06281 0.00001 -0.00001 0.00003 0.00002 2.06283 R10 2.06233 0.00007 -0.00004 0.00024 0.00020 2.06253 R11 2.06275 0.00000 0.00000 0.00001 0.00001 2.06276 R12 3.44477 -0.00009 0.00002 -0.00023 -0.00021 3.44456 A1 1.93866 0.00002 -0.00003 0.00016 0.00012 1.93879 A2 1.93915 -0.00003 0.00011 -0.00041 -0.00031 1.93885 A3 1.92984 -0.00004 0.00010 -0.00026 -0.00016 1.92968 A4 1.91015 -0.00004 -0.00017 0.00011 -0.00006 1.91008 A5 1.87169 0.00004 -0.00001 0.00031 0.00029 1.87199 A6 1.87193 0.00006 0.00000 0.00013 0.00013 1.87206 A7 1.91017 -0.00002 -0.00008 0.00004 -0.00004 1.91013 A8 1.93894 -0.00004 0.00002 -0.00018 -0.00016 1.93878 A9 1.87096 0.00011 0.00018 0.00054 0.00072 1.87168 A10 1.93914 0.00000 0.00001 -0.00028 -0.00027 1.93887 A11 1.87222 -0.00004 -0.00015 -0.00014 -0.00029 1.87194 A12 1.92996 0.00000 0.00002 0.00004 0.00006 1.93002 A13 1.93866 0.00002 0.00016 0.00005 0.00021 1.93887 A14 1.91033 0.00001 -0.00002 -0.00007 -0.00009 1.91024 A15 1.87137 0.00001 0.00013 0.00009 0.00022 1.87159 A16 1.93886 0.00004 -0.00003 0.00022 0.00019 1.93905 A17 1.92954 0.00002 -0.00005 0.00018 0.00013 1.92967 A18 1.87268 -0.00011 -0.00019 -0.00050 -0.00069 1.87199 A19 1.79335 0.00008 -0.00006 0.00038 0.00032 1.79367 A20 1.79466 -0.00014 -0.00010 -0.00088 -0.00098 1.79368 A21 1.79235 0.00005 0.00030 0.00029 0.00059 1.79294 D1 -0.93095 -0.00003 -0.00467 0.00057 -0.00409 -0.93504 D2 0.92634 0.00000 -0.00439 0.00073 -0.00366 0.92269 D3 1.18513 -0.00001 -0.00465 0.00080 -0.00385 1.18128 D4 3.04242 0.00003 -0.00438 0.00096 -0.00342 3.03900 D5 -3.04777 -0.00001 -0.00486 0.00115 -0.00371 -3.05147 D6 -1.19047 0.00002 -0.00458 0.00131 -0.00327 -1.19375 D7 3.03983 -0.00003 0.00312 -0.00022 0.00290 3.04273 D8 1.18077 0.00008 0.00315 0.00052 0.00367 1.18444 D9 -1.19326 -0.00002 0.00304 0.00004 0.00308 -1.19017 D10 -3.05232 0.00008 0.00307 0.00077 0.00385 -3.04847 D11 0.92380 -0.00004 0.00298 -0.00037 0.00261 0.92641 D12 -0.93526 0.00006 0.00301 0.00037 0.00338 -0.93189 D13 -3.04145 -0.00008 -0.00600 0.00001 -0.00599 -3.04744 D14 -1.18340 -0.00002 -0.00600 0.00024 -0.00576 -1.18916 D15 -0.92576 -0.00003 -0.00575 0.00023 -0.00551 -0.93127 D16 0.93230 0.00003 -0.00575 0.00046 -0.00529 0.92701 D17 1.19100 -0.00004 -0.00594 0.00030 -0.00564 1.18536 D18 3.04906 0.00002 -0.00594 0.00052 -0.00541 3.04364 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008694 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-7.499372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860390 2.423366 -0.004005 2 1 0 -0.745479 2.357697 1.079312 3 1 0 -0.343126 3.298650 -0.401437 4 1 0 -1.914254 2.465335 -0.285342 5 6 0 1.551871 0.915511 -0.142926 6 1 0 2.020772 -0.001270 -0.505179 7 1 0 2.081930 1.779391 -0.548223 8 1 0 1.533364 0.942475 0.948034 9 6 0 -0.953859 -0.422517 0.058296 10 1 0 -0.501335 -1.346485 -0.306532 11 1 0 -0.825900 -0.322011 1.137541 12 1 0 -2.010279 -0.402321 -0.215722 13 16 0 -0.142529 0.957229 -0.813816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091371 0.000000 3 H 1.091621 1.799971 0.000000 4 H 1.091577 1.799972 1.782227 0.000000 5 C 2.848144 2.975161 3.055682 3.799507 0.000000 6 H 3.798833 3.965789 4.060573 4.649398 1.091597 7 H 3.060739 3.313239 2.865413 4.063140 1.091567 8 H 2.971443 2.685743 3.300583 3.965651 1.091450 9 C 2.848099 2.969089 3.798873 3.062701 2.847717 10 H 3.798976 3.962466 4.648797 4.065312 3.059256 11 H 2.973451 2.681547 3.963674 3.313368 2.970665 12 H 3.058035 3.300687 4.063382 2.870108 3.798801 13 S 1.822273 2.430802 2.385907 2.385934 1.822862 6 7 8 9 10 6 H 0.000000 7 H 1.782231 0.000000 8 H 1.800013 1.800039 0.000000 9 C 3.056695 3.798984 2.973402 0.000000 10 H 2.865326 4.062361 3.309573 1.091601 0.000000 11 H 3.302264 3.963984 2.683462 1.091442 1.800066 12 H 4.061281 4.649366 3.964872 1.091567 1.782303 13 S 2.386179 2.386359 2.431657 1.822782 2.386038 11 12 13 11 H 0.000000 12 H 1.800146 0.000000 13 S 2.431306 2.386332 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642309 0.079315 0.265557 2 1 0 -1.547446 0.068451 1.352743 3 1 0 -2.121746 0.998004 -0.077644 4 1 0 -2.212574 -0.781880 -0.087549 5 6 0 0.890194 1.382524 0.265220 6 1 0 1.924398 1.339989 -0.081472 7 1 0 0.427250 2.306880 -0.085159 8 1 0 0.837058 1.304313 1.352567 9 6 0 0.752770 -1.461875 0.265269 10 1 0 1.784810 -1.521932 -0.085272 11 1 0 0.711675 -1.376218 1.352568 12 1 0 0.199758 -2.336915 -0.081143 13 16 0 -0.000444 -0.000030 -0.520995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9079498 5.9060869 3.6659045 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9369758913 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683275474 A.U. after 10 cycles Convg = 0.7542D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024693 0.000029522 0.000052463 2 1 0.000023200 0.000021778 0.000001897 3 1 -0.000012323 -0.000019661 -0.000017636 4 1 -0.000007131 0.000011955 -0.000010803 5 6 -0.000019289 0.000030981 0.000044988 6 1 0.000005321 0.000005936 -0.000015723 7 1 -0.000002794 0.000002971 -0.000012681 8 1 -0.000048741 0.000000967 0.000025614 9 6 0.000048638 -0.000023678 0.000010225 10 1 -0.000035401 0.000002644 -0.000008690 11 1 0.000008056 0.000033124 -0.000042190 12 1 -0.000009052 -0.000013048 -0.000015271 13 16 0.000074209 -0.000083493 -0.000012193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083493 RMS 0.000029399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064157 RMS 0.000027359 Search for a local minimum. Step number 23 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 DE= -1.55D-05 DEPred=-7.50D-07 R= 2.07D+01 SS= 1.41D+00 RLast= 1.84D-02 DXNew= 2.0182D+00 5.5112D-02 Trust test= 2.07D+01 RLast= 1.84D-02 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00221 0.00356 0.01946 0.04759 0.06539 Eigenvalues --- 0.08141 0.08304 0.08562 0.08779 0.08837 Eigenvalues --- 0.11467 0.13273 0.15247 0.15682 0.15791 Eigenvalues --- 0.16085 0.16162 0.16714 0.17860 0.18257 Eigenvalues --- 0.20752 0.29093 0.35733 0.37211 0.37220 Eigenvalues --- 0.37242 0.37273 0.37468 0.37665 0.38189 Eigenvalues --- 0.39270 0.41589 0.42932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.29171623D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81289 0.31229 -0.17758 -0.04334 0.09575 Iteration 1 RMS(Cart)= 0.00097481 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06239 0.00001 -0.00003 0.00008 0.00005 2.06244 R2 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 R3 2.06278 0.00001 -0.00001 0.00005 0.00004 2.06282 R4 3.44360 0.00006 0.00011 0.00023 0.00034 3.44394 R5 2.06282 0.00001 -0.00004 0.00008 0.00004 2.06286 R6 2.06276 0.00001 0.00004 0.00000 0.00004 2.06280 R7 2.06254 0.00002 -0.00001 0.00006 0.00004 2.06259 R8 3.44471 -0.00006 0.00012 -0.00025 -0.00013 3.44458 R9 2.06283 -0.00002 0.00000 -0.00002 -0.00002 2.06280 R10 2.06253 -0.00003 -0.00010 0.00010 0.00000 2.06253 R11 2.06276 0.00001 -0.00001 0.00005 0.00004 2.06281 R12 3.44456 -0.00003 0.00008 -0.00015 -0.00007 3.44449 A1 1.93879 0.00000 0.00008 -0.00010 -0.00003 1.93876 A2 1.93885 0.00001 0.00012 -0.00012 0.00000 1.93885 A3 1.92968 0.00001 0.00000 -0.00003 -0.00002 1.92965 A4 1.91008 -0.00001 -0.00011 -0.00001 -0.00012 1.90997 A5 1.87199 -0.00003 -0.00003 -0.00003 -0.00007 1.87192 A6 1.87206 0.00003 -0.00007 0.00031 0.00023 1.87229 A7 1.91013 0.00000 -0.00007 0.00003 -0.00004 1.91009 A8 1.93878 0.00003 0.00013 0.00002 0.00015 1.93893 A9 1.87168 -0.00001 0.00009 0.00011 0.00019 1.87188 A10 1.93887 0.00004 -0.00006 0.00015 0.00009 1.93895 A11 1.87194 -0.00001 0.00000 -0.00009 -0.00009 1.87185 A12 1.93002 -0.00006 -0.00008 -0.00023 -0.00030 1.92972 A13 1.93887 0.00002 0.00004 0.00016 0.00021 1.93908 A14 1.91024 -0.00002 -0.00006 -0.00012 -0.00018 1.91007 A15 1.87159 0.00004 0.00007 0.00026 0.00033 1.87193 A16 1.93905 0.00002 0.00005 0.00007 0.00013 1.93918 A17 1.92967 -0.00006 -0.00012 -0.00021 -0.00033 1.92934 A18 1.87199 0.00001 0.00001 -0.00018 -0.00017 1.87182 A19 1.79367 -0.00006 -0.00024 -0.00014 -0.00038 1.79329 A20 1.79368 0.00002 -0.00011 -0.00020 -0.00032 1.79337 A21 1.79294 0.00001 0.00024 -0.00009 0.00015 1.79309 D1 -0.93504 0.00003 -0.00083 0.00102 0.00019 -0.93485 D2 0.92269 0.00003 -0.00068 0.00082 0.00014 0.92283 D3 1.18128 0.00001 -0.00075 0.00086 0.00011 1.18138 D4 3.03900 0.00001 -0.00060 0.00065 0.00005 3.03906 D5 -3.05147 0.00000 -0.00094 0.00099 0.00006 -3.05142 D6 -1.19375 0.00000 -0.00078 0.00079 0.00000 -1.19374 D7 3.04273 0.00001 0.00007 -0.00018 -0.00012 3.04261 D8 1.18444 0.00000 0.00019 0.00011 0.00029 1.18473 D9 -1.19017 0.00000 0.00002 -0.00013 -0.00011 -1.19029 D10 -3.04847 -0.00001 0.00014 0.00016 0.00030 -3.04817 D11 0.92641 0.00001 -0.00010 -0.00015 -0.00024 0.92616 D12 -0.93189 0.00000 0.00002 0.00014 0.00017 -0.93172 D13 -3.04744 0.00001 -0.00177 -0.00019 -0.00196 -3.04940 D14 -1.18916 -0.00004 -0.00199 -0.00044 -0.00242 -1.19158 D15 -0.93127 0.00003 -0.00174 0.00005 -0.00169 -0.93297 D16 0.92701 -0.00003 -0.00196 -0.00020 -0.00215 0.92486 D17 1.18536 0.00002 -0.00174 -0.00010 -0.00184 1.18352 D18 3.04364 -0.00004 -0.00196 -0.00034 -0.00230 3.04134 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003196 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.338045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860333 2.423024 -0.004216 2 1 0 -0.745345 2.357368 1.079121 3 1 0 -0.343110 3.298311 -0.401664 4 1 0 -1.914232 2.465137 -0.285481 5 6 0 1.551887 0.915724 -0.142696 6 1 0 2.021364 -0.000948 -0.504541 7 1 0 2.081751 1.779734 -0.548024 8 1 0 1.532694 0.943012 0.948267 9 6 0 -0.953808 -0.422606 0.058208 10 1 0 -0.503026 -1.346998 -0.307661 11 1 0 -0.824249 -0.322518 1.137302 12 1 0 -2.010562 -0.401010 -0.214502 13 16 0 -0.142245 0.956822 -0.814113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091399 0.000000 3 H 1.091610 1.799969 0.000000 4 H 1.091599 1.800014 1.782162 0.000000 5 C 2.847795 2.974634 3.055290 3.799349 0.000000 6 H 3.798702 3.965389 4.060348 4.649567 1.091617 7 H 3.060295 3.312662 2.864864 4.062830 1.091586 8 H 2.970562 2.684583 3.299756 3.964884 1.091473 9 C 2.847849 2.968834 3.798639 3.062613 2.847805 10 H 3.799054 3.962854 4.649011 4.065018 3.061012 11 H 2.973611 2.681678 3.963623 3.314121 2.969454 12 H 3.056537 3.298922 4.062069 2.868644 3.798683 13 S 1.822452 2.430965 2.386008 2.386296 1.822793 6 7 8 9 10 6 H 0.000000 7 H 1.782236 0.000000 8 H 1.800141 1.800127 0.000000 9 C 3.057143 3.799004 2.973181 0.000000 10 H 2.867605 4.063902 3.311443 1.091588 0.000000 11 H 3.300994 3.962905 2.681879 1.091442 1.800184 12 H 4.062093 4.649076 3.963974 1.091590 1.782200 13 S 2.386286 2.386241 2.431377 1.822745 2.386261 11 12 13 11 H 0.000000 12 H 1.800243 0.000000 13 S 2.431020 2.386179 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592742 -0.407673 0.265491 2 1 0 -1.498884 -0.389920 1.352701 3 1 0 -2.321367 0.329111 -0.077825 4 1 0 -1.884393 -1.398622 -0.087422 5 6 0 0.443413 1.583309 0.265367 6 1 0 1.444352 1.847589 -0.080904 7 1 0 -0.271279 2.330244 -0.085152 8 1 0 0.415168 1.492469 1.352686 9 6 0 1.149634 -1.175540 0.265444 10 1 0 2.153628 -0.930909 -0.086290 11 1 0 1.085925 -1.104175 1.352686 12 1 0 0.877259 -2.174724 -0.079536 13 16 0 -0.000140 -0.000102 -0.521172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071762 5.9068761 3.6663245 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9381094470 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683289834 A.U. after 9 cycles Convg = 0.9240D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043435 0.000101314 0.000100744 2 1 0.000020458 0.000027943 0.000018175 3 1 -0.000014193 -0.000001190 -0.000013615 4 1 0.000031314 -0.000052048 -0.000017558 5 6 -0.000015981 0.000019063 0.000068530 6 1 -0.000037248 0.000026941 -0.000005050 7 1 -0.000006466 0.000001431 -0.000003218 8 1 -0.000010180 0.000007283 -0.000046549 9 6 0.000017012 0.000043981 0.000018338 10 1 0.000009708 -0.000000690 0.000001115 11 1 -0.000056700 -0.000042632 -0.000106444 12 1 -0.000004738 -0.000013836 0.000004459 13 16 0.000110448 -0.000117562 -0.000018927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117562 RMS 0.000046321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105758 RMS 0.000037368 Search for a local minimum. Step number 24 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 DE= -1.44D-05 DEPred=-1.34D-07 R= 1.07D+02 SS= 1.41D+00 RLast= 5.22D-03 DXNew= 2.0182D+00 1.5668D-02 Trust test= 1.07D+02 RLast= 5.22D-03 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00197 0.00595 0.01035 0.05765 0.06303 Eigenvalues --- 0.07858 0.08169 0.08679 0.08757 0.08845 Eigenvalues --- 0.11316 0.11908 0.15292 0.15648 0.15767 Eigenvalues --- 0.16098 0.16627 0.17214 0.18264 0.20568 Eigenvalues --- 0.26012 0.29598 0.33902 0.37181 0.37225 Eigenvalues --- 0.37247 0.37280 0.37487 0.37629 0.38811 Eigenvalues --- 0.39805 0.42611 0.49225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.45536818D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91299 0.27655 0.12542 -0.38698 0.07202 Iteration 1 RMS(Cart)= 0.00166454 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06244 0.00002 0.00006 0.00003 0.00008 2.06253 R2 2.06284 0.00000 -0.00001 -0.00001 -0.00001 2.06283 R3 2.06282 -0.00003 -0.00001 0.00001 0.00001 2.06283 R4 3.44394 0.00010 0.00012 0.00058 0.00070 3.44464 R5 2.06286 -0.00003 -0.00003 0.00003 0.00000 2.06286 R6 2.06280 0.00000 0.00007 -0.00003 0.00004 2.06283 R7 2.06259 -0.00005 -0.00003 -0.00002 -0.00005 2.06253 R8 3.44458 -0.00008 0.00005 -0.00032 -0.00027 3.44430 R9 2.06280 0.00000 0.00001 -0.00002 -0.00001 2.06279 R10 2.06253 -0.00011 -0.00003 -0.00007 -0.00010 2.06242 R11 2.06281 0.00000 0.00000 0.00004 0.00004 2.06285 R12 3.44449 0.00000 -0.00002 -0.00005 -0.00007 3.44442 A1 1.93876 -0.00001 0.00016 -0.00005 0.00011 1.93887 A2 1.93885 0.00003 -0.00015 0.00017 0.00003 1.93888 A3 1.92965 0.00005 0.00009 -0.00001 0.00008 1.92973 A4 1.90997 0.00002 0.00002 -0.00008 -0.00005 1.90991 A5 1.87192 -0.00001 -0.00003 0.00002 -0.00001 1.87191 A6 1.87229 -0.00009 -0.00009 -0.00007 -0.00016 1.87213 A7 1.91009 0.00002 -0.00002 0.00006 0.00003 1.91013 A8 1.93893 0.00003 0.00001 0.00015 0.00016 1.93910 A9 1.87188 -0.00005 0.00023 -0.00013 0.00010 1.87198 A10 1.93895 0.00001 -0.00021 0.00033 0.00012 1.93907 A11 1.87185 -0.00001 0.00002 -0.00034 -0.00032 1.87153 A12 1.92972 0.00001 -0.00001 -0.00010 -0.00012 1.92960 A13 1.93908 -0.00002 0.00000 0.00015 0.00015 1.93923 A14 1.91007 -0.00001 -0.00002 -0.00015 -0.00017 1.90990 A15 1.87193 0.00000 -0.00008 0.00037 0.00028 1.87221 A16 1.93918 -0.00004 0.00013 -0.00013 0.00000 1.93918 A17 1.92934 0.00006 0.00004 0.00006 0.00010 1.92944 A18 1.87182 0.00002 -0.00008 -0.00029 -0.00037 1.87145 A19 1.79329 -0.00005 0.00006 -0.00031 -0.00025 1.79304 A20 1.79337 0.00002 -0.00039 0.00003 -0.00036 1.79301 A21 1.79309 0.00006 0.00038 0.00025 0.00063 1.79372 D1 -0.93485 -0.00001 0.00167 0.00115 0.00282 -0.93203 D2 0.92283 0.00005 0.00198 0.00133 0.00330 0.92613 D3 1.18138 0.00001 0.00189 0.00110 0.00299 1.18437 D4 3.03906 0.00007 0.00220 0.00128 0.00348 3.04253 D5 -3.05142 -0.00002 0.00185 0.00099 0.00284 -3.04858 D6 -1.19374 0.00004 0.00216 0.00117 0.00333 -1.19042 D7 3.04261 0.00001 -0.00207 0.00049 -0.00158 3.04104 D8 1.18473 -0.00001 -0.00179 0.00048 -0.00131 1.18342 D9 -1.19029 0.00000 -0.00197 0.00032 -0.00165 -1.19194 D10 -3.04817 -0.00003 -0.00169 0.00031 -0.00138 -3.04955 D11 0.92616 0.00001 -0.00222 0.00045 -0.00177 0.92439 D12 -0.93172 -0.00001 -0.00194 0.00044 -0.00150 -0.93322 D13 -3.04940 0.00002 0.00079 -0.00081 -0.00002 -3.04942 D14 -1.19158 -0.00001 0.00085 -0.00106 -0.00021 -1.19178 D15 -0.93297 0.00002 0.00076 -0.00037 0.00039 -0.93257 D16 0.92486 0.00000 0.00083 -0.00062 0.00021 0.92507 D17 1.18352 0.00002 0.00090 -0.00067 0.00022 1.18374 D18 3.04134 -0.00001 0.00096 -0.00092 0.00004 3.04138 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005076 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-2.250512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860053 2.422866 -0.003762 2 1 0 -0.742658 2.358377 1.079431 3 1 0 -0.344978 3.298491 -0.403227 4 1 0 -1.914604 2.463178 -0.282850 5 6 0 1.552218 0.915859 -0.142357 6 1 0 2.021567 -0.001406 -0.502863 7 1 0 2.082179 1.779241 -0.548946 8 1 0 1.532697 0.944774 0.948530 9 6 0 -0.954125 -0.422622 0.057569 10 1 0 -0.503723 -1.347285 -0.308066 11 1 0 -0.825451 -0.322647 1.136723 12 1 0 -2.010650 -0.400391 -0.216069 13 16 0 -0.141632 0.956616 -0.814112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091442 0.000000 3 H 1.091602 1.800066 0.000000 4 H 1.091602 1.800069 1.782124 0.000000 5 C 2.847687 2.973227 3.056851 3.799051 0.000000 6 H 3.798674 3.963985 4.061993 4.649304 1.091618 7 H 3.060752 3.311603 2.867132 4.063601 1.091605 8 H 2.969320 2.681911 3.300438 3.963046 1.091445 9 C 2.847703 2.970333 3.798694 3.060433 2.848378 10 H 3.799158 3.964110 4.649461 4.063354 3.062053 11 H 2.973171 2.682914 3.964208 3.310931 2.970396 12 H 3.056097 3.301049 4.060939 2.865958 3.798944 13 S 1.822823 2.431393 2.386327 2.386503 1.822648 6 7 8 9 10 6 H 0.000000 7 H 1.782274 0.000000 8 H 1.800221 1.800195 0.000000 9 C 3.057164 3.799369 2.974537 0.000000 10 H 2.868174 4.064489 3.313544 1.091583 0.000000 11 H 3.301053 3.964054 2.683772 1.091387 1.800225 12 H 4.062045 4.648962 3.964980 1.091612 1.782106 13 S 2.386234 2.385867 2.431137 1.822710 2.386451 11 12 13 11 H 0.000000 12 H 1.800219 0.000000 13 S 2.431025 2.385865 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025292 -1.643920 0.265258 2 1 0 -0.020801 -1.548988 1.352555 3 1 0 -0.925977 -2.154463 -0.080726 4 1 0 0.855889 -2.184382 -0.085478 5 6 0 -1.411364 0.843675 0.265550 6 1 0 -1.402689 1.879459 -0.078987 7 1 0 -2.319618 0.351165 -0.086741 8 1 0 -1.332019 0.790532 1.352809 9 6 0 1.436677 0.799860 0.265565 10 1 0 1.465102 1.833043 -0.085543 11 1 0 1.351536 0.756379 1.352757 12 1 0 2.328702 0.274176 -0.080217 13 16 0 -0.000016 0.000337 -0.521167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9080593 5.9053315 3.6660971 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9335651285 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683278190 A.U. after 11 cycles Convg = 0.2636D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012764 -0.000035636 -0.000030391 2 1 0.000021412 -0.000019676 -0.000056434 3 1 -0.000004176 -0.000009508 -0.000010302 4 1 0.000012811 -0.000004989 -0.000014433 5 6 0.000007530 0.000000827 0.000024157 6 1 0.000014338 0.000025303 -0.000002705 7 1 0.000002496 -0.000023801 0.000021508 8 1 -0.000004459 -0.000018826 0.000008994 9 6 -0.000000702 0.000000513 -0.000020774 10 1 0.000006593 0.000005940 -0.000000919 11 1 -0.000004187 0.000000534 0.000022579 12 1 0.000015766 -0.000011940 0.000022297 13 16 -0.000080187 0.000091259 0.000036424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091259 RMS 0.000026792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112018 RMS 0.000026086 Search for a local minimum. Step number 25 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 15 16 17 18 19 20 21 22 23 24 25 DE= 1.16D-05 DEPred=-2.25D-07 R=-5.17D+01 Trust test=-5.17D+01 RLast= 8.67D-03 DXMaxT set to 6.00D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00261 0.00640 0.00863 0.05532 0.05762 Eigenvalues --- 0.08050 0.08323 0.08652 0.08751 0.08882 Eigenvalues --- 0.11603 0.13859 0.15349 0.15639 0.15770 Eigenvalues --- 0.16150 0.16399 0.18026 0.18706 0.20667 Eigenvalues --- 0.25495 0.28974 0.36097 0.37191 0.37249 Eigenvalues --- 0.37275 0.37280 0.37525 0.37621 0.39106 Eigenvalues --- 0.40366 0.42696 0.46752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.09981943D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75038 0.05060 0.08317 0.02983 0.08601 Iteration 1 RMS(Cart)= 0.00107382 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06253 -0.00005 -0.00007 -0.00001 -0.00008 2.06244 R2 2.06283 -0.00001 0.00001 -0.00002 -0.00001 2.06282 R3 2.06283 -0.00001 -0.00001 -0.00001 -0.00002 2.06281 R4 3.44464 -0.00011 -0.00032 0.00005 -0.00027 3.44436 R5 2.06286 -0.00001 -0.00001 -0.00002 -0.00003 2.06283 R6 2.06283 -0.00002 -0.00004 0.00000 -0.00004 2.06280 R7 2.06253 0.00000 -0.00002 0.00001 -0.00001 2.06253 R8 3.44430 0.00003 0.00011 -0.00009 0.00002 3.44433 R9 2.06279 0.00000 -0.00001 0.00001 0.00000 2.06279 R10 2.06242 0.00002 0.00000 0.00001 0.00001 2.06244 R11 2.06285 -0.00002 -0.00002 -0.00001 -0.00003 2.06282 R12 3.44442 0.00000 0.00006 -0.00012 -0.00007 3.44435 A1 1.93887 0.00002 -0.00004 0.00005 0.00001 1.93888 A2 1.93888 0.00003 0.00012 0.00004 0.00017 1.93905 A3 1.92973 -0.00005 -0.00003 -0.00010 -0.00013 1.92960 A4 1.90991 0.00000 -0.00007 0.00005 -0.00002 1.90990 A5 1.87191 0.00000 -0.00001 -0.00005 -0.00006 1.87185 A6 1.87213 0.00000 0.00002 0.00000 0.00003 1.87216 A7 1.91013 -0.00002 -0.00003 -0.00013 -0.00016 1.90996 A8 1.93910 -0.00001 -0.00004 0.00003 -0.00001 1.93909 A9 1.87198 0.00001 -0.00015 0.00016 0.00002 1.87199 A10 1.93907 0.00000 0.00008 -0.00006 0.00002 1.93909 A11 1.87153 0.00002 0.00011 0.00005 0.00016 1.87169 A12 1.92960 -0.00001 0.00003 -0.00005 -0.00001 1.92959 A13 1.93923 0.00000 -0.00003 0.00002 -0.00001 1.93922 A14 1.90990 0.00000 0.00006 -0.00009 -0.00003 1.90986 A15 1.87221 -0.00002 -0.00013 0.00002 -0.00011 1.87210 A16 1.93918 -0.00002 -0.00008 0.00000 -0.00008 1.93910 A17 1.92944 0.00000 0.00001 0.00001 0.00002 1.92946 A18 1.87145 0.00003 0.00017 0.00004 0.00021 1.87166 A19 1.79304 0.00001 0.00010 -0.00012 -0.00002 1.79302 A20 1.79301 0.00004 0.00027 -0.00007 0.00020 1.79321 A21 1.79372 -0.00006 -0.00034 0.00003 -0.00031 1.79341 D1 -0.93203 0.00003 -0.00122 0.00082 -0.00041 -0.93244 D2 0.92613 -0.00001 -0.00147 0.00079 -0.00068 0.92545 D3 1.18437 0.00002 -0.00130 0.00079 -0.00051 1.18386 D4 3.04253 -0.00002 -0.00155 0.00076 -0.00079 3.04174 D5 -3.04858 0.00003 -0.00137 0.00082 -0.00055 -3.04913 D6 -1.19042 -0.00002 -0.00162 0.00079 -0.00083 -1.19124 D7 3.04104 0.00003 0.00111 0.00097 0.00209 3.04312 D8 1.18342 0.00001 0.00089 0.00108 0.00197 1.18540 D9 -1.19194 0.00002 0.00105 0.00093 0.00198 -1.18995 D10 -3.04955 0.00000 0.00084 0.00104 0.00187 -3.04768 D11 0.92439 0.00003 0.00124 0.00086 0.00210 0.92649 D12 -0.93322 0.00001 0.00102 0.00096 0.00198 -0.93124 D13 -3.04942 0.00000 0.00045 0.00057 0.00102 -3.04840 D14 -1.19178 0.00000 0.00054 0.00043 0.00097 -1.19082 D15 -0.93257 -0.00001 0.00034 0.00061 0.00095 -0.93162 D16 0.92507 -0.00001 0.00043 0.00047 0.00090 0.92597 D17 1.18374 0.00000 0.00036 0.00064 0.00101 1.18475 D18 3.04138 0.00000 0.00045 0.00050 0.00095 3.04233 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004063 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-8.803497D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859986 2.423014 -0.003981 2 1 0 -0.742800 2.358335 1.079177 3 1 0 -0.344390 3.298407 -0.403271 4 1 0 -1.914417 2.463822 -0.283410 5 6 0 1.551940 0.915687 -0.142514 6 1 0 2.021831 -0.000632 -0.504668 7 1 0 2.081535 1.779991 -0.547563 8 1 0 1.532430 0.942624 0.948421 9 6 0 -0.954069 -0.422545 0.057935 10 1 0 -0.502912 -1.347099 -0.307051 11 1 0 -0.825893 -0.321952 1.137098 12 1 0 -2.010509 -0.401237 -0.216042 13 16 0 -0.141974 0.956635 -0.814132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091398 0.000000 3 H 1.091597 1.800033 0.000000 4 H 1.091591 1.800127 1.782101 0.000000 5 C 2.847563 2.973146 3.056374 3.798974 0.000000 6 H 3.798634 3.964401 4.061151 4.649359 1.091601 7 H 3.059658 3.310231 2.865575 4.062639 1.091585 8 H 2.970233 2.682910 3.301400 3.963863 1.091442 9 C 2.847788 2.969995 3.798672 3.061030 2.848004 10 H 3.799093 3.963511 4.649206 4.063991 3.060995 11 H 2.972888 2.682201 3.963784 3.311082 2.970395 12 H 3.056971 3.301503 4.061819 2.867462 3.798782 13 S 1.822678 2.431127 2.386143 2.386386 1.822661 6 7 8 9 10 6 H 0.000000 7 H 1.782141 0.000000 8 H 1.800198 1.800186 0.000000 9 C 3.057861 3.799038 2.973102 0.000000 10 H 2.868161 4.063977 3.310840 1.091584 0.000000 11 H 3.302752 3.963506 2.682618 1.091394 1.800225 12 H 4.062456 4.648923 3.964134 1.091596 1.782073 13 S 2.386248 2.385994 2.431135 1.822673 2.386335 11 12 13 11 H 0.000000 12 H 1.800164 0.000000 13 S 2.431014 2.385991 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474074 -1.574251 0.265384 2 1 0 -0.443274 -1.484027 1.352610 3 1 0 -1.480314 -1.818549 -0.080136 4 1 0 0.225187 -2.335386 -0.085725 5 6 0 -1.126571 1.197547 0.265476 6 1 0 -0.836207 2.191198 -0.080849 7 1 0 -2.135261 0.971171 -0.085032 8 1 0 -1.063154 1.126290 1.352741 9 6 0 1.600548 0.376605 0.265545 10 1 0 1.909780 1.363014 -0.085064 11 1 0 1.506920 0.357424 1.352747 12 1 0 2.315307 -0.372299 -0.080643 13 16 0 0.000100 0.000110 -0.521192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9078365 5.9062583 3.6664175 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9389684721 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683284542 A.U. after 9 cycles Convg = 0.7459D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020054 -0.000023852 0.000038178 2 1 -0.000004558 -0.000015435 -0.000010948 3 1 0.000000202 -0.000022599 -0.000007780 4 1 0.000008043 -0.000039506 -0.000001797 5 6 -0.000008655 -0.000002614 0.000023208 6 1 -0.000004751 0.000009891 -0.000001467 7 1 0.000013060 0.000011328 0.000011554 8 1 0.000036348 -0.000014123 -0.000107644 9 6 -0.000013394 -0.000046553 0.000011291 10 1 0.000029321 0.000031353 0.000002672 11 1 -0.000038222 -0.000036505 0.000032501 12 1 -0.000009983 -0.000017507 0.000018364 13 16 0.000012643 0.000166121 -0.000008133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166121 RMS 0.000037903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000100848 RMS 0.000036794 Search for a local minimum. Step number 26 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -6.35D-06 DEPred=-8.80D-08 R= 7.22D+01 SS= 1.41D+00 RLast= 5.70D-03 DXNew= 1.0091D+00 1.7111D-02 Trust test= 7.22D+01 RLast= 5.70D-03 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00547 0.01145 0.05768 0.06177 Eigenvalues --- 0.07619 0.08205 0.08653 0.08759 0.08976 Eigenvalues --- 0.10457 0.11775 0.15287 0.15598 0.15838 Eigenvalues --- 0.16201 0.16692 0.17057 0.19069 0.22995 Eigenvalues --- 0.27132 0.31147 0.33869 0.37157 0.37195 Eigenvalues --- 0.37252 0.37298 0.37406 0.38377 0.39310 Eigenvalues --- 0.42070 0.42743 0.94068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.50490175D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.60613 -0.27777 -0.21521 0.85243 0.03442 Iteration 1 RMS(Cart)= 0.00215156 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06244 -0.00002 -0.00007 -0.00005 -0.00012 2.06233 R2 2.06282 -0.00001 0.00003 -0.00006 -0.00003 2.06279 R3 2.06281 -0.00001 -0.00003 0.00002 -0.00001 2.06280 R4 3.44436 -0.00009 -0.00069 0.00019 -0.00050 3.44386 R5 2.06283 -0.00001 -0.00002 0.00003 0.00000 2.06283 R6 2.06280 0.00000 -0.00004 0.00003 -0.00001 2.06278 R7 2.06253 -0.00010 0.00000 -0.00014 -0.00014 2.06238 R8 3.44433 0.00002 0.00030 -0.00020 0.00010 3.44443 R9 2.06279 -0.00002 0.00003 -0.00009 -0.00006 2.06273 R10 2.06244 0.00003 0.00006 0.00004 0.00010 2.06253 R11 2.06282 0.00001 -0.00006 0.00007 0.00002 2.06284 R12 3.44435 0.00010 0.00014 -0.00003 0.00011 3.44447 A1 1.93888 0.00003 -0.00006 0.00017 0.00011 1.93899 A2 1.93905 0.00002 -0.00008 0.00033 0.00025 1.93930 A3 1.92960 0.00001 0.00003 0.00002 0.00005 1.92965 A4 1.90990 0.00003 0.00015 -0.00013 0.00002 1.90992 A5 1.87185 -0.00004 0.00008 -0.00048 -0.00039 1.87145 A6 1.87216 -0.00006 -0.00011 0.00006 -0.00006 1.87210 A7 1.90996 -0.00001 0.00008 -0.00019 -0.00011 1.90985 A8 1.93909 -0.00003 -0.00023 0.00008 -0.00016 1.93893 A9 1.87199 -0.00001 -0.00027 0.00013 -0.00014 1.87185 A10 1.93909 -0.00003 -0.00016 0.00018 0.00003 1.93911 A11 1.87169 0.00004 0.00024 0.00007 0.00031 1.87199 A12 1.92959 0.00004 0.00035 -0.00026 0.00009 1.92968 A13 1.93922 -0.00001 -0.00029 0.00032 0.00004 1.93925 A14 1.90986 0.00001 0.00029 -0.00030 -0.00002 1.90985 A15 1.87210 -0.00005 -0.00045 0.00017 -0.00028 1.87182 A16 1.93910 -0.00005 -0.00009 -0.00007 -0.00016 1.93894 A17 1.92946 0.00008 0.00021 -0.00004 0.00017 1.92963 A18 1.87166 0.00002 0.00034 -0.00008 0.00026 1.87192 A19 1.79302 0.00007 0.00050 -0.00014 0.00037 1.79338 A20 1.79321 -0.00003 0.00048 -0.00025 0.00023 1.79343 A21 1.79341 0.00000 -0.00045 0.00006 -0.00039 1.79301 D1 -0.93244 -0.00001 -0.00176 0.00134 -0.00042 -0.93286 D2 0.92545 0.00000 -0.00195 0.00129 -0.00066 0.92478 D3 1.18386 0.00000 -0.00177 0.00126 -0.00051 1.18335 D4 3.04174 0.00001 -0.00195 0.00120 -0.00075 3.04099 D5 -3.04913 -0.00001 -0.00161 0.00089 -0.00072 -3.04984 D6 -1.19124 0.00000 -0.00180 0.00084 -0.00096 -1.19220 D7 3.04312 -0.00001 0.00024 0.00251 0.00275 3.04587 D8 1.18540 0.00000 -0.00029 0.00280 0.00252 1.18792 D9 -1.18995 -0.00001 0.00032 0.00239 0.00271 -1.18725 D10 -3.04768 0.00001 -0.00021 0.00268 0.00248 -3.04520 D11 0.92649 0.00000 0.00049 0.00249 0.00298 0.92947 D12 -0.93124 0.00002 -0.00004 0.00279 0.00275 -0.92849 D13 -3.04840 -0.00002 0.00156 0.00200 0.00356 -3.04484 D14 -1.19082 0.00005 0.00210 0.00179 0.00390 -1.18692 D15 -0.93162 -0.00002 0.00105 0.00247 0.00352 -0.92809 D16 0.92597 0.00005 0.00160 0.00227 0.00386 0.92983 D17 1.18475 -0.00002 0.00128 0.00231 0.00359 1.18834 D18 3.04233 0.00005 0.00183 0.00210 0.00393 3.04626 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006569 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-6.139681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859989 2.423342 -0.003873 2 1 0 -0.742971 2.358580 1.079237 3 1 0 -0.343750 3.298316 -0.403208 4 1 0 -1.914291 2.464657 -0.283691 5 6 0 1.551742 0.915289 -0.143059 6 1 0 2.021895 0.000144 -0.507839 7 1 0 2.080970 1.780825 -0.545933 8 1 0 1.532718 0.939148 0.947880 9 6 0 -0.954111 -0.422303 0.058501 10 1 0 -0.500289 -1.346428 -0.304160 11 1 0 -0.828628 -0.319930 1.137866 12 1 0 -2.010012 -0.403584 -0.217769 13 16 0 -0.142498 0.956996 -0.813952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091336 0.000000 3 H 1.091582 1.800034 0.000000 4 H 1.091586 1.800227 1.782098 0.000000 5 C 2.847814 2.973686 3.056041 3.799172 0.000000 6 H 3.798831 3.965541 4.060192 4.649476 1.091603 7 H 3.058740 3.309021 2.863986 4.061836 1.091578 8 H 2.972155 2.685294 3.303369 3.965579 1.091366 9 C 2.847884 2.969814 3.798516 3.061631 2.847644 10 H 3.798779 3.962294 4.648437 4.064996 3.058129 11 H 2.971547 2.680521 3.962540 3.309595 2.971986 12 H 3.059382 3.304114 4.063851 2.870595 3.798829 13 S 1.822414 2.430879 2.385580 2.386100 1.822714 6 7 8 9 10 6 H 0.000000 7 H 1.782068 0.000000 8 H 1.800039 1.800133 0.000000 9 C 3.058727 3.798793 2.971340 0.000000 10 H 2.866384 4.062150 3.305236 1.091552 0.000000 11 H 3.307004 3.964103 2.682784 1.091446 1.800262 12 H 4.062439 4.649244 3.963913 1.091606 1.782044 13 S 2.386182 2.386281 2.431197 1.822733 2.386140 11 12 13 11 H 0.000000 12 H 1.800115 0.000000 13 S 2.431236 2.386257 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608689 -0.339497 0.265580 2 1 0 -1.514532 -0.323825 1.352733 3 1 0 -2.305427 0.426668 -0.079527 4 1 0 -1.941343 -1.317829 -0.086226 5 6 0 0.510495 1.562896 0.265370 6 1 0 1.520468 1.785955 -0.083622 7 1 0 -0.173564 2.339144 -0.082546 8 1 0 0.481699 1.472245 1.352583 9 6 0 1.098564 -1.223365 0.265373 10 1 0 2.112623 -1.018596 -0.082821 11 1 0 1.034533 -1.152961 1.352662 12 1 0 0.787169 -2.209753 -0.083449 13 16 0 -0.000240 -0.000078 -0.521108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077172 5.9068768 3.6664248 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9422800733 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683273686 A.U. after 10 cycles Convg = 0.9966D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060447 0.000087348 -0.000005056 2 1 -0.000019328 0.000060120 0.000079668 3 1 -0.000029006 0.000043774 0.000014907 4 1 0.000004581 -0.000019961 0.000015554 5 6 -0.000049672 0.000051161 0.000011775 6 1 -0.000018206 0.000007580 0.000003757 7 1 -0.000024384 0.000012670 -0.000000808 8 1 -0.000022993 0.000019567 -0.000009507 9 6 -0.000033838 0.000043285 0.000002293 10 1 0.000019483 -0.000026580 0.000010089 11 1 -0.000011150 -0.000032380 -0.000092834 12 1 0.000015742 0.000002525 -0.000003810 13 16 0.000229216 -0.000249107 -0.000026027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249107 RMS 0.000064493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235488 RMS 0.000050909 Search for a local minimum. Step number 27 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 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 1.09D-05 DEPred=-6.14D-08 R=-1.77D+02 Trust test=-1.77D+02 RLast= 1.15D-02 DXMaxT set to 3.00D-01 ITU= -1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00666 0.00871 0.04199 0.05960 Eigenvalues --- 0.08012 0.08369 0.08684 0.08775 0.08931 Eigenvalues --- 0.11579 0.13875 0.15235 0.15732 0.16073 Eigenvalues --- 0.16256 0.17064 0.19147 0.19633 0.23751 Eigenvalues --- 0.26524 0.29218 0.36838 0.37105 0.37241 Eigenvalues --- 0.37262 0.37325 0.38222 0.39495 0.41491 Eigenvalues --- 0.43404 0.45001 0.65984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.10082530D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94208 0.70104 0.12527 -0.82268 0.05429 Iteration 1 RMS(Cart)= 0.00196623 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06233 0.00008 0.00001 0.00008 0.00009 2.06242 R2 2.06279 0.00002 -0.00001 -0.00002 -0.00004 2.06276 R3 2.06280 -0.00002 -0.00001 0.00000 -0.00001 2.06279 R4 3.44386 0.00024 0.00037 0.00034 0.00071 3.44458 R5 2.06283 0.00000 -0.00002 0.00005 0.00002 2.06286 R6 2.06278 0.00000 0.00000 -0.00001 -0.00001 2.06277 R7 2.06238 -0.00002 -0.00004 -0.00014 -0.00018 2.06220 R8 3.44443 -0.00013 -0.00019 -0.00032 -0.00051 3.44392 R9 2.06273 0.00002 0.00000 -0.00004 -0.00004 2.06269 R10 2.06253 -0.00009 -0.00008 0.00008 0.00001 2.06254 R11 2.06284 -0.00001 0.00001 0.00001 0.00002 2.06286 R12 3.44447 -0.00001 -0.00010 -0.00002 -0.00011 3.44435 A1 1.93899 -0.00006 0.00009 -0.00009 0.00000 1.93899 A2 1.93930 -0.00004 0.00011 -0.00010 0.00001 1.93931 A3 1.92965 0.00009 -0.00003 0.00017 0.00014 1.92979 A4 1.90992 -0.00002 -0.00005 -0.00006 -0.00010 1.90982 A5 1.87145 0.00005 -0.00002 -0.00007 -0.00009 1.87136 A6 1.87210 -0.00002 -0.00012 0.00015 0.00004 1.87214 A7 1.90985 0.00003 -0.00007 -0.00008 -0.00015 1.90970 A8 1.93893 0.00003 0.00012 -0.00002 0.00011 1.93904 A9 1.87185 -0.00004 0.00008 0.00017 0.00025 1.87210 A10 1.93911 0.00002 0.00010 0.00006 0.00016 1.93927 A11 1.87199 -0.00004 -0.00016 0.00005 -0.00011 1.87189 A12 1.92968 -0.00001 -0.00009 -0.00017 -0.00026 1.92942 A13 1.93925 -0.00003 0.00009 0.00009 0.00018 1.93944 A14 1.90985 0.00000 -0.00014 -0.00009 -0.00024 1.90961 A15 1.87182 0.00003 0.00015 0.00010 0.00025 1.87207 A16 1.93894 -0.00001 -0.00004 -0.00005 -0.00009 1.93885 A17 1.92963 0.00002 0.00010 0.00003 0.00013 1.92976 A18 1.87192 -0.00001 -0.00016 -0.00008 -0.00023 1.87168 A19 1.79338 -0.00004 -0.00020 0.00013 -0.00008 1.79330 A20 1.79343 -0.00001 -0.00014 -0.00033 -0.00047 1.79296 A21 1.79301 0.00008 0.00030 0.00023 0.00052 1.79354 D1 -0.93286 -0.00003 0.00192 0.00079 0.00271 -0.93015 D2 0.92478 0.00005 0.00213 0.00098 0.00311 0.92789 D3 1.18335 -0.00002 0.00199 0.00074 0.00273 1.18608 D4 3.04099 0.00006 0.00220 0.00092 0.00313 3.04412 D5 -3.04984 -0.00002 0.00187 0.00072 0.00259 -3.04726 D6 -1.19220 0.00005 0.00208 0.00090 0.00298 -1.18922 D7 3.04587 0.00000 -0.00002 0.00235 0.00232 3.04820 D8 1.18792 0.00000 0.00010 0.00259 0.00269 1.19060 D9 -1.18725 -0.00001 -0.00014 0.00236 0.00222 -1.18503 D10 -3.04520 -0.00001 -0.00002 0.00260 0.00258 -3.04262 D11 0.92947 -0.00001 -0.00017 0.00236 0.00219 0.93166 D12 -0.92849 -0.00001 -0.00005 0.00260 0.00255 -0.92593 D13 -3.04484 0.00001 0.00054 0.00097 0.00151 -3.04333 D14 -1.18692 -0.00001 0.00037 0.00107 0.00144 -1.18548 D15 -0.92809 0.00001 0.00080 0.00116 0.00196 -0.92613 D16 0.92983 -0.00001 0.00063 0.00126 0.00190 0.93173 D17 1.18834 0.00000 0.00071 0.00107 0.00178 1.19012 D18 3.04626 -0.00002 0.00054 0.00117 0.00171 3.04797 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005073 0.001800 NO RMS Displacement 0.001966 0.001200 NO Predicted change in Energy=-3.062545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859644 2.423256 -0.003786 2 1 0 -0.740287 2.359959 1.079205 3 1 0 -0.345300 3.298346 -0.405255 4 1 0 -1.914563 2.463087 -0.281461 5 6 0 1.551982 0.915050 -0.143044 6 1 0 2.023270 0.001168 -0.509558 7 1 0 2.080390 1.781893 -0.544169 8 1 0 1.532519 0.936739 0.947836 9 6 0 -0.954505 -0.422081 0.058478 10 1 0 -0.500091 -1.346542 -0.302513 11 1 0 -0.831116 -0.318584 1.137980 12 1 0 -2.009913 -0.403833 -0.219747 13 16 0 -0.141959 0.956592 -0.813969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091385 0.000000 3 H 1.091563 1.800057 0.000000 4 H 1.091579 1.800270 1.782013 0.000000 5 C 2.847809 2.972567 3.057538 3.799015 0.000000 6 H 3.799146 3.965515 4.061083 4.649689 1.091616 7 H 3.057312 3.305408 2.864071 4.061120 1.091573 8 H 2.972837 2.684857 3.306697 3.965260 1.091269 9 C 2.847599 2.971114 3.798389 3.059651 2.847984 10 H 3.798670 3.962952 4.648602 4.063797 3.057979 11 H 2.970207 2.680728 3.962295 3.305506 2.973556 12 H 3.059769 3.307230 4.063432 2.869169 3.799004 13 S 1.822792 2.431366 2.385835 2.386466 1.822444 6 7 8 9 10 6 H 0.000000 7 H 1.781977 0.000000 8 H 1.800035 1.800146 0.000000 9 C 3.060874 3.798851 2.970293 0.000000 10 H 2.868194 4.062559 3.302764 1.091529 0.000000 11 H 3.311215 3.964656 2.683051 1.091449 1.800359 12 H 4.063814 4.649002 3.963484 1.091617 1.781885 13 S 2.386151 2.385948 2.430684 1.822673 2.386268 11 12 13 11 H 0.000000 12 H 1.800070 0.000000 13 S 2.431279 2.386024 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348150 1.606891 0.265342 2 1 0 -0.329402 1.513796 1.352587 3 1 0 0.412598 2.308362 -0.082093 4 1 0 -1.329405 1.932876 -0.084541 5 6 0 1.565641 -0.502000 0.265605 6 1 0 1.795795 -1.509904 -0.084802 7 1 0 2.337615 0.187700 -0.080665 8 1 0 1.473738 -0.475462 1.352674 9 6 0 -1.217851 -1.104647 0.265422 10 1 0 -1.007166 -2.118124 -0.080863 11 1 0 -1.149599 -1.038375 1.352716 12 1 0 -2.205407 -0.799294 -0.085463 13 16 0 0.000212 -0.000190 -0.521110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9079345 5.9064551 3.6663685 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9411193251 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683276682 A.U. after 11 cycles Convg = 0.4659D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003486 0.000042442 -0.000046411 2 1 -0.000015860 0.000030010 0.000041354 3 1 -0.000014434 0.000051070 0.000017219 4 1 0.000005170 -0.000041650 0.000007800 5 6 0.000001523 0.000024561 -0.000004817 6 1 -0.000039372 0.000004475 0.000013650 7 1 -0.000016047 0.000023194 0.000010987 8 1 0.000017995 0.000030254 0.000055504 9 6 -0.000055457 0.000021523 -0.000002393 10 1 0.000044834 -0.000036700 0.000014731 11 1 0.000008576 -0.000041881 -0.000100727 12 1 0.000015149 0.000010789 0.000004084 13 16 0.000051408 -0.000118089 -0.000010981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118089 RMS 0.000037740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095337 RMS 0.000034673 Search for a local minimum. Step number 28 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.00D-06 DEPred=-3.06D-07 R= 9.78D+00 SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0751D-02 Trust test= 9.78D+00 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 1 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00574 0.00675 0.05730 0.06452 Eigenvalues --- 0.07809 0.08353 0.08626 0.08844 0.08968 Eigenvalues --- 0.11733 0.12417 0.15032 0.15835 0.15846 Eigenvalues --- 0.16334 0.17032 0.17778 0.19848 0.22030 Eigenvalues --- 0.25702 0.29881 0.37092 0.37177 0.37265 Eigenvalues --- 0.37338 0.37480 0.37794 0.40338 0.41659 Eigenvalues --- 0.41873 0.45632 0.55890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.18300175D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.39443 0.22035 0.36212 0.31906 -0.29596 Iteration 1 RMS(Cart)= 0.00172129 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06242 0.00004 0.00002 0.00002 0.00004 2.06246 R2 2.06276 0.00003 0.00003 0.00001 0.00004 2.06279 R3 2.06279 -0.00002 0.00001 -0.00002 -0.00001 2.06278 R4 3.44458 0.00009 -0.00003 0.00001 -0.00002 3.44456 R5 2.06286 -0.00001 -0.00001 0.00000 -0.00002 2.06284 R6 2.06277 0.00000 0.00002 -0.00002 0.00000 2.06278 R7 2.06220 0.00004 0.00015 -0.00001 0.00014 2.06234 R8 3.44392 -0.00003 0.00019 -0.00004 0.00015 3.44407 R9 2.06269 0.00004 0.00005 0.00001 0.00006 2.06275 R10 2.06254 -0.00010 -0.00007 0.00001 -0.00006 2.06248 R11 2.06286 -0.00001 -0.00001 -0.00003 -0.00003 2.06282 R12 3.44435 0.00000 0.00001 0.00005 0.00006 3.44441 A1 1.93899 -0.00004 -0.00001 -0.00007 -0.00007 1.93891 A2 1.93931 -0.00002 -0.00010 -0.00010 -0.00020 1.93911 A3 1.92979 0.00004 -0.00008 0.00003 -0.00005 1.92974 A4 1.90982 0.00000 0.00004 0.00009 0.00013 1.90994 A5 1.87136 0.00007 0.00021 0.00008 0.00029 1.87165 A6 1.87214 -0.00004 -0.00005 -0.00003 -0.00008 1.87206 A7 1.90970 0.00004 0.00015 0.00001 0.00016 1.90986 A8 1.93904 0.00001 0.00005 -0.00008 -0.00004 1.93900 A9 1.87210 -0.00007 -0.00007 -0.00003 -0.00010 1.87201 A10 1.93927 -0.00001 -0.00007 -0.00007 -0.00014 1.93913 A11 1.87189 -0.00003 -0.00015 0.00006 -0.00009 1.87179 A12 1.92942 0.00005 0.00009 0.00012 0.00021 1.92962 A13 1.93944 -0.00004 -0.00008 -0.00011 -0.00019 1.93925 A14 1.90961 0.00002 0.00010 0.00012 0.00022 1.90982 A15 1.87207 0.00002 0.00005 -0.00009 -0.00005 1.87202 A16 1.93885 0.00000 0.00012 -0.00004 0.00008 1.93893 A17 1.92976 0.00001 -0.00011 0.00005 -0.00006 1.92969 A18 1.87168 -0.00001 -0.00007 0.00008 0.00001 1.87170 A19 1.79330 -0.00005 -0.00017 0.00016 -0.00001 1.79330 A20 1.79296 0.00004 0.00009 0.00006 0.00015 1.79311 A21 1.79354 0.00004 0.00003 0.00001 0.00004 1.79358 D1 -0.93015 -0.00002 -0.00064 0.00032 -0.00032 -0.93046 D2 0.92789 0.00002 -0.00063 0.00040 -0.00023 0.92766 D3 1.18608 -0.00001 -0.00056 0.00031 -0.00025 1.18583 D4 3.04412 0.00003 -0.00056 0.00039 -0.00016 3.04395 D5 -3.04726 0.00000 -0.00044 0.00044 0.00001 -3.04725 D6 -1.18922 0.00004 -0.00043 0.00053 0.00009 -1.18913 D7 3.04820 0.00001 -0.00298 0.00038 -0.00260 3.04559 D8 1.19060 -0.00003 -0.00303 0.00026 -0.00277 1.18783 D9 -1.18503 0.00001 -0.00292 0.00041 -0.00251 -1.18754 D10 -3.04262 -0.00003 -0.00297 0.00029 -0.00268 -3.04530 D11 0.93166 0.00001 -0.00305 0.00042 -0.00262 0.92904 D12 -0.92593 -0.00003 -0.00310 0.00030 -0.00279 -0.92872 D13 -3.04333 0.00002 -0.00231 -0.00012 -0.00243 -3.04577 D14 -1.18548 0.00000 -0.00246 0.00008 -0.00238 -1.18786 D15 -0.92613 0.00000 -0.00245 -0.00028 -0.00273 -0.92886 D16 0.93173 -0.00003 -0.00260 -0.00009 -0.00268 0.92904 D17 1.19012 0.00000 -0.00242 -0.00025 -0.00267 1.18745 D18 3.04797 -0.00003 -0.00256 -0.00005 -0.00261 3.04536 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005473 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-1.334717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859815 2.423241 -0.003854 2 1 0 -0.740909 2.359729 1.079193 3 1 0 -0.345478 3.298583 -0.404839 4 1 0 -1.914676 2.462896 -0.281760 5 6 0 1.552060 0.915305 -0.142676 6 1 0 2.022525 0.000131 -0.506989 7 1 0 2.081144 1.780814 -0.545784 8 1 0 1.532702 0.939635 0.948224 9 6 0 -0.954384 -0.422300 0.058073 10 1 0 -0.501421 -1.346757 -0.304843 11 1 0 -0.828887 -0.320393 1.137452 12 1 0 -2.010244 -0.402514 -0.218253 13 16 0 -0.141832 0.956681 -0.813944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091405 0.000000 3 H 1.091583 1.800045 0.000000 4 H 1.091575 1.800157 1.782106 0.000000 5 C 2.847855 2.972714 3.057678 3.799031 0.000000 6 H 3.799011 3.964876 4.061731 4.649461 1.091607 7 H 3.058699 3.307518 2.865656 4.062206 1.091574 8 H 2.971813 2.683864 3.304992 3.964542 1.091343 9 C 2.847785 2.971185 3.798687 3.059739 2.848113 10 H 3.798937 3.963703 4.649032 4.063406 3.059413 11 H 2.971710 2.682198 3.963499 3.307536 2.972302 12 H 3.058487 3.305233 4.062558 2.867707 3.798996 13 S 1.822784 2.431338 2.386072 2.386394 1.822521 6 7 8 9 10 6 H 0.000000 7 H 1.782071 0.000000 8 H 1.800066 1.800120 0.000000 9 C 3.059367 3.799051 2.972008 0.000000 10 H 2.867974 4.063176 3.306875 1.091560 0.000000 11 H 3.307184 3.964421 2.683389 1.091418 1.800242 12 H 4.063092 4.649049 3.964152 1.091599 1.782032 13 S 2.386138 2.385944 2.430965 1.822702 2.386276 11 12 13 11 H 0.000000 12 H 1.800079 0.000000 13 S 2.431236 2.386047 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137118 1.638497 0.265310 2 1 0 -0.130765 1.543734 1.352574 3 1 0 0.708069 2.235711 -0.081890 4 1 0 -1.067961 2.088705 -0.084518 5 6 0 1.487556 -0.700459 0.265529 6 1 0 1.583632 -1.730528 -0.082799 7 1 0 2.342528 -0.118122 -0.082953 8 1 0 1.401332 -0.659855 1.352703 9 6 0 -1.350652 -0.937783 0.265425 10 1 0 -1.274372 -1.969455 -0.082908 11 1 0 -1.272746 -0.883211 1.352690 12 1 0 -2.290361 -0.505419 -0.083282 13 16 0 0.000121 -0.000193 -0.521075 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076051 5.9063066 3.6660836 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9371801791 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683268659 A.U. after 9 cycles Convg = 0.5188D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097233 -0.000024973 -0.000058160 2 1 -0.000021145 0.000004610 -0.000009661 3 1 -0.000005645 0.000013346 0.000002078 4 1 -0.000011175 -0.000033470 0.000000729 5 6 0.000064442 -0.000067791 -0.000014984 6 1 -0.000016606 0.000000642 0.000002315 7 1 0.000021517 0.000016682 -0.000003058 8 1 -0.000016007 -0.000007418 -0.000001674 9 6 -0.000041178 0.000024111 0.000014424 10 1 0.000038240 -0.000004319 0.000012558 11 1 0.000008777 0.000000347 0.000035854 12 1 -0.000004929 0.000006873 0.000006179 13 16 -0.000113526 0.000071359 0.000013399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113526 RMS 0.000035647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076369 RMS 0.000026129 Search for a local minimum. Step number 29 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 8.02D-06 DEPred=-1.33D-07 R=-6.01D+01 Trust test=-6.01D+01 RLast= 9.14D-03 DXMaxT set to 1.50D-01 ITU= -1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00579 0.00864 0.05482 0.06520 Eigenvalues --- 0.07825 0.08410 0.08745 0.08836 0.09570 Eigenvalues --- 0.11558 0.12863 0.15192 0.15772 0.16302 Eigenvalues --- 0.16766 0.17347 0.19002 0.22199 0.24879 Eigenvalues --- 0.27521 0.31084 0.36780 0.37198 0.37266 Eigenvalues --- 0.37282 0.37566 0.38038 0.39028 0.41396 Eigenvalues --- 0.44784 0.48130 0.70868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.31903825D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.45467 0.56326 -0.34690 0.22344 0.10553 Iteration 1 RMS(Cart)= 0.00123087 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06246 -0.00001 0.00003 0.00002 0.00004 2.06250 R2 2.06279 0.00000 -0.00001 0.00001 0.00000 2.06280 R3 2.06278 0.00001 0.00001 -0.00005 -0.00004 2.06273 R4 3.44456 -0.00008 0.00021 0.00000 0.00021 3.44477 R5 2.06284 -0.00001 0.00001 -0.00005 -0.00004 2.06280 R6 2.06278 0.00003 0.00001 -0.00003 -0.00002 2.06276 R7 2.06234 0.00000 -0.00003 0.00002 -0.00001 2.06233 R8 3.44407 0.00005 -0.00012 -0.00009 -0.00022 3.44385 R9 2.06275 0.00002 -0.00001 0.00005 0.00004 2.06279 R10 2.06248 0.00003 0.00000 -0.00004 -0.00004 2.06244 R11 2.06282 0.00000 0.00002 -0.00006 -0.00004 2.06278 R12 3.44441 0.00000 -0.00006 0.00003 -0.00003 3.44438 A1 1.93891 -0.00001 0.00000 -0.00009 -0.00009 1.93883 A2 1.93911 -0.00001 0.00001 -0.00014 -0.00013 1.93897 A3 1.92974 0.00001 0.00003 0.00002 0.00005 1.92979 A4 1.90994 0.00001 -0.00008 0.00026 0.00019 1.91013 A5 1.87165 0.00005 -0.00002 0.00025 0.00023 1.87188 A6 1.87206 -0.00006 0.00006 -0.00030 -0.00024 1.87182 A7 1.90986 0.00000 -0.00004 0.00002 -0.00002 1.90984 A8 1.93900 0.00001 0.00007 -0.00008 0.00000 1.93900 A9 1.87201 -0.00001 0.00010 -0.00017 -0.00007 1.87194 A10 1.93913 0.00000 0.00007 -0.00009 -0.00002 1.93911 A11 1.87179 0.00003 -0.00007 0.00014 0.00007 1.87186 A12 1.92962 -0.00003 -0.00014 0.00018 0.00004 1.92966 A13 1.93925 0.00000 0.00010 -0.00028 -0.00018 1.93907 A14 1.90982 0.00002 -0.00011 0.00026 0.00014 1.90997 A15 1.87202 -0.00004 0.00014 -0.00025 -0.00011 1.87190 A16 1.93893 0.00001 0.00002 -0.00008 -0.00007 1.93886 A17 1.92969 0.00001 -0.00002 0.00012 0.00010 1.92979 A18 1.87170 0.00000 -0.00012 0.00025 0.00013 1.87183 A19 1.79330 0.00005 -0.00012 0.00022 0.00010 1.79340 A20 1.79311 0.00000 -0.00019 0.00030 0.00012 1.79323 A21 1.79358 -0.00005 0.00015 -0.00010 0.00005 1.79363 D1 -0.93046 0.00000 0.00040 0.00166 0.00207 -0.92840 D2 0.92766 -0.00004 0.00047 0.00171 0.00218 0.92984 D3 1.18583 0.00003 0.00041 0.00173 0.00213 1.18797 D4 3.04395 -0.00001 0.00048 0.00177 0.00225 3.04621 D5 -3.04725 0.00004 0.00034 0.00201 0.00235 -3.04490 D6 -1.18913 0.00000 0.00041 0.00206 0.00246 -1.18666 D7 3.04559 -0.00001 0.00034 0.00099 0.00132 3.04692 D8 1.18783 0.00000 0.00052 0.00063 0.00115 1.18898 D9 -1.18754 0.00001 0.00031 0.00100 0.00131 -1.18623 D10 -3.04530 0.00001 0.00050 0.00064 0.00114 -3.04417 D11 0.92904 0.00001 0.00027 0.00108 0.00134 0.93038 D12 -0.92872 0.00001 0.00045 0.00072 0.00117 -0.92755 D13 -3.04577 0.00000 0.00008 0.00073 0.00081 -3.04496 D14 -1.18786 0.00004 -0.00006 0.00102 0.00097 -1.18690 D15 -0.92886 -0.00002 0.00027 0.00031 0.00058 -0.92829 D16 0.92904 0.00001 0.00013 0.00060 0.00073 0.92978 D17 1.18745 -0.00001 0.00020 0.00044 0.00063 1.18809 D18 3.04536 0.00003 0.00006 0.00073 0.00079 3.04615 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003525 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-8.044315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859622 2.423528 -0.003972 2 1 0 -0.739044 2.361156 1.078981 3 1 0 -0.346778 3.299062 -0.406451 4 1 0 -1.914951 2.461710 -0.280212 5 6 0 1.552055 0.915035 -0.142478 6 1 0 2.022753 0.000415 -0.507820 7 1 0 2.081001 1.781122 -0.544499 8 1 0 1.532608 0.938079 0.948442 9 6 0 -0.954554 -0.422207 0.057933 10 1 0 -0.500935 -1.346608 -0.304370 11 1 0 -0.829861 -0.320120 1.137365 12 1 0 -2.010222 -0.402821 -0.219068 13 16 0 -0.141666 0.956701 -0.813850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091428 0.000000 3 H 1.091585 1.800013 0.000000 4 H 1.091552 1.800077 1.782207 0.000000 5 C 2.847968 2.971929 3.059221 3.798856 0.000000 6 H 3.799135 3.964663 4.062761 4.649225 1.091586 7 H 3.058124 3.305266 2.866586 4.062104 1.091564 8 H 2.972611 2.683764 3.307880 3.964431 1.091337 9 C 2.847991 2.972557 3.799064 3.058380 2.848064 10 H 3.799055 3.964576 4.649347 4.062427 3.058759 11 H 2.971723 2.683448 3.964241 3.305378 2.972731 12 H 3.059149 3.307627 4.062769 2.866767 3.799004 13 S 1.822895 2.431494 2.386357 2.386287 1.822407 6 7 8 9 10 6 H 0.000000 7 H 1.782036 0.000000 8 H 1.800043 1.800092 0.000000 9 C 3.059909 3.798971 2.971424 0.000000 10 H 2.867903 4.062850 3.305243 1.091582 0.000000 11 H 3.308593 3.964468 2.683285 1.091395 1.800131 12 H 4.063357 4.649045 3.963930 1.091578 1.782122 13 S 2.385969 2.385890 2.430888 1.822685 2.386184 11 12 13 11 H 0.000000 12 H 1.800001 0.000000 13 S 2.431280 2.386120 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106214 1.640954 0.265230 2 1 0 0.100665 1.546338 1.352536 3 1 0 1.029111 2.107977 -0.083639 4 1 0 -0.749412 2.222506 -0.082888 5 6 0 1.367851 -0.912317 0.265516 6 1 0 1.311551 -1.944954 -0.083844 7 1 0 2.299404 -0.461783 -0.081960 8 1 0 1.287914 -0.860533 1.352689 9 6 0 -1.474259 -0.728256 0.265370 10 1 0 -1.550392 -1.760174 -0.082335 11 1 0 -1.389638 -0.685229 1.352629 12 1 0 -2.340000 -0.162527 -0.083894 13 16 0 0.000122 -0.000244 -0.521000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071418 5.9067065 3.6658628 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9362329924 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683272868 A.U. after 9 cycles Convg = 0.5503D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047274 -0.000101283 -0.000023852 2 1 0.000005968 -0.000007634 -0.000034122 3 1 0.000011719 -0.000010834 -0.000016833 4 1 -0.000019819 0.000013940 -0.000013540 5 6 0.000061956 -0.000004062 0.000025114 6 1 -0.000007953 -0.000018254 0.000007561 7 1 0.000006362 0.000022936 0.000004345 8 1 0.000011450 0.000016938 0.000097309 9 6 0.000025482 -0.000057217 0.000000798 10 1 0.000000113 -0.000001981 -0.000002949 11 1 0.000038563 0.000019309 -0.000029044 12 1 -0.000012747 -0.000002346 -0.000018773 13 16 -0.000168366 0.000130488 0.000003987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168366 RMS 0.000046296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000133703 RMS 0.000036768 Search for a local minimum. Step number 30 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -4.21D-06 DEPred=-8.04D-08 R= 5.23D+01 SS= 1.41D+00 RLast= 6.59D-03 DXNew= 2.5227D-01 1.9762D-02 Trust test= 5.23D+01 RLast= 6.59D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00417 0.00602 0.05049 0.06206 Eigenvalues --- 0.07433 0.08060 0.08594 0.08770 0.09405 Eigenvalues --- 0.11453 0.12271 0.14962 0.15745 0.16353 Eigenvalues --- 0.16849 0.17215 0.18851 0.21037 0.22529 Eigenvalues --- 0.30138 0.31579 0.36082 0.37171 0.37249 Eigenvalues --- 0.37268 0.37784 0.38143 0.40399 0.42610 Eigenvalues --- 0.45324 0.50057 0.67033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.00444183D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.64066 0.23290 -0.50949 0.50353 0.13240 Iteration 1 RMS(Cart)= 0.00145803 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06250 -0.00003 -0.00006 -0.00001 -0.00007 2.06243 R2 2.06280 0.00000 0.00002 0.00000 0.00002 2.06282 R3 2.06273 0.00002 0.00003 0.00002 0.00004 2.06278 R4 3.44477 -0.00013 -0.00046 -0.00005 -0.00051 3.44426 R5 2.06280 0.00002 0.00000 0.00001 0.00001 2.06281 R6 2.06276 0.00002 0.00001 0.00003 0.00004 2.06280 R7 2.06233 0.00009 0.00012 -0.00001 0.00011 2.06244 R8 3.44385 0.00010 0.00037 0.00004 0.00041 3.44426 R9 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06279 R10 2.06244 -0.00002 0.00001 -0.00002 -0.00002 2.06242 R11 2.06278 0.00002 0.00000 0.00002 0.00003 2.06281 R12 3.44438 -0.00001 0.00006 0.00003 0.00009 3.44446 A1 1.93883 0.00001 0.00003 -0.00001 0.00002 1.93885 A2 1.93897 0.00001 0.00003 0.00000 0.00003 1.93901 A3 1.92979 -0.00002 -0.00011 0.00014 0.00003 1.92982 A4 1.91013 0.00000 -0.00002 -0.00005 -0.00007 1.91006 A5 1.87188 -0.00004 -0.00001 -0.00010 -0.00011 1.87177 A6 1.87182 0.00004 0.00008 0.00001 0.00009 1.87191 A7 1.90984 0.00001 0.00010 0.00003 0.00013 1.90997 A8 1.93900 0.00000 -0.00004 0.00000 -0.00004 1.93896 A9 1.87194 -0.00003 -0.00011 -0.00008 -0.00019 1.87175 A10 1.93911 -0.00001 -0.00008 0.00006 -0.00002 1.93909 A11 1.87186 -0.00001 0.00002 0.00004 0.00005 1.87191 A12 1.92966 0.00003 0.00011 -0.00005 0.00006 1.92973 A13 1.93907 0.00001 -0.00003 0.00000 -0.00003 1.93904 A14 1.90997 0.00000 0.00007 0.00003 0.00011 1.91007 A15 1.87190 0.00001 -0.00007 -0.00007 -0.00014 1.87176 A16 1.93886 0.00003 0.00009 0.00003 0.00012 1.93898 A17 1.92979 -0.00007 -0.00013 -0.00005 -0.00018 1.92962 A18 1.87183 0.00001 0.00007 0.00005 0.00012 1.87194 A19 1.79340 -0.00004 -0.00003 0.00006 0.00003 1.79343 A20 1.79323 0.00007 0.00021 0.00009 0.00030 1.79353 A21 1.79363 -0.00005 -0.00030 -0.00012 -0.00042 1.79321 D1 -0.92840 0.00004 -0.00237 0.00072 -0.00165 -0.93005 D2 0.92984 -0.00001 -0.00264 0.00064 -0.00200 0.92784 D3 1.18797 0.00002 -0.00241 0.00073 -0.00167 1.18630 D4 3.04621 -0.00003 -0.00268 0.00066 -0.00202 3.04419 D5 -3.04490 0.00002 -0.00239 0.00064 -0.00176 -3.04666 D6 -1.18666 -0.00003 -0.00267 0.00056 -0.00211 -1.18877 D7 3.04692 0.00002 -0.00199 -0.00004 -0.00203 3.04489 D8 1.18898 -0.00003 -0.00211 -0.00012 -0.00223 1.18676 D9 -1.18623 0.00001 -0.00192 -0.00003 -0.00195 -1.18818 D10 -3.04417 -0.00003 -0.00204 -0.00011 -0.00215 -3.04632 D11 0.93038 0.00002 -0.00194 0.00004 -0.00190 0.92849 D12 -0.92755 -0.00003 -0.00206 -0.00004 -0.00210 -0.92965 D13 -3.04496 0.00002 -0.00141 0.00020 -0.00122 -3.04617 D14 -1.18690 -0.00002 -0.00148 0.00026 -0.00122 -1.18812 D15 -0.92829 0.00000 -0.00158 0.00013 -0.00145 -0.92973 D16 0.92978 -0.00003 -0.00164 0.00019 -0.00145 0.92833 D17 1.18809 0.00001 -0.00150 0.00017 -0.00133 1.18676 D18 3.04615 -0.00003 -0.00156 0.00023 -0.00133 3.04482 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003753 0.001800 NO RMS Displacement 0.001458 0.001200 NO Predicted change in Energy=-1.787692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859889 2.423534 -0.003949 2 1 0 -0.740822 2.360274 1.079081 3 1 0 -0.345781 3.298937 -0.405126 4 1 0 -1.914825 2.462845 -0.281614 5 6 0 1.551892 0.915220 -0.142439 6 1 0 2.021691 -0.000457 -0.506302 7 1 0 2.081516 1.780238 -0.545924 8 1 0 1.532587 0.940065 0.948505 9 6 0 -0.954217 -0.422391 0.057879 10 1 0 -0.501148 -1.346545 -0.305741 11 1 0 -0.827919 -0.321094 1.137190 12 1 0 -2.010267 -0.402592 -0.217689 13 16 0 -0.142034 0.957017 -0.813870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091390 0.000000 3 H 1.091595 1.800004 0.000000 4 H 1.091574 1.800082 1.782191 0.000000 5 C 2.847960 2.972680 3.058148 3.799032 0.000000 6 H 3.798894 3.964589 4.062162 4.649141 1.091592 7 H 3.059318 3.307971 2.866712 4.062826 1.091585 8 H 2.971833 2.683735 3.305278 3.964430 1.091397 9 C 2.848159 2.971803 3.799059 3.059839 2.847790 10 H 3.799114 3.964301 4.649141 4.063314 3.058957 11 H 2.972575 2.683412 3.964319 3.308276 2.971434 12 H 3.058765 3.305531 4.062877 2.867739 3.798851 13 S 1.822625 2.431243 2.386038 2.386128 1.822622 6 7 8 9 10 6 H 0.000000 7 H 1.782140 0.000000 8 H 1.800073 1.800147 0.000000 9 C 3.058162 3.798924 2.972153 0.000000 10 H 2.866513 4.062586 3.307234 1.091582 0.000000 11 H 3.305171 3.963998 2.682930 1.091387 1.800105 12 H 4.062228 4.649212 3.964159 1.091591 1.782201 13 S 2.386014 2.386139 2.431175 1.822732 2.386116 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.431181 2.386265 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587740 0.427659 0.265428 2 1 0 1.495752 0.404031 1.352678 3 1 0 2.326542 -0.296912 -0.082063 4 1 0 1.864039 1.424219 -0.083942 5 6 0 -0.423520 -1.588702 0.265371 6 1 0 -1.420141 -1.866474 -0.082711 7 1 0 0.301683 -2.326194 -0.083548 8 1 0 -0.398588 -1.496998 1.352622 9 6 0 -1.164381 1.161031 0.265361 10 1 0 -2.165504 0.901436 -0.083803 11 1 0 -1.097636 1.093262 1.352595 12 1 0 -0.906853 2.163195 -0.082373 13 16 0 0.000104 0.000032 -0.521026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076603 5.9063034 3.6659722 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9370262013 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683291414 A.U. after 11 cycles Convg = 0.3268D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011490 0.000030272 0.000049488 2 1 0.000013461 0.000000806 0.000012979 3 1 -0.000006059 0.000001326 -0.000008047 4 1 0.000012867 -0.000023478 -0.000009003 5 6 0.000032085 -0.000009597 0.000033067 6 1 -0.000025099 0.000009374 -0.000000967 7 1 -0.000000564 0.000008286 0.000004901 8 1 0.000009749 0.000019620 0.000009455 9 6 0.000004122 0.000034530 0.000004237 10 1 -0.000000501 -0.000010454 -0.000003178 11 1 -0.000023217 -0.000030122 -0.000072613 12 1 -0.000002184 -0.000000925 -0.000008500 13 16 -0.000026150 -0.000029639 -0.000011819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072613 RMS 0.000021597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000067125 RMS 0.000020823 Search for a local minimum. Step number 31 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.85D-05 DEPred=-1.79D-08 R= 1.04D+03 SS= 1.41D+00 RLast= 7.63D-03 DXNew= 2.5227D-01 2.2892D-02 Trust test= 1.04D+03 RLast= 7.63D-03 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 1 ITU= 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00412 0.00716 0.04317 0.05509 Eigenvalues --- 0.07663 0.07802 0.08622 0.08717 0.09204 Eigenvalues --- 0.10922 0.13045 0.14730 0.15650 0.16106 Eigenvalues --- 0.16802 0.17669 0.18361 0.21788 0.25606 Eigenvalues --- 0.29319 0.33716 0.35026 0.36615 0.37241 Eigenvalues --- 0.37301 0.37368 0.37889 0.38579 0.39704 Eigenvalues --- 0.43604 0.47261 2.88231 Eigenvalue 1 is 1.77D-05 Eigenvector: D5 D6 D3 D1 D4 1 0.43844 0.40034 0.38353 0.36417 0.34543 D2 D15 D8 D10 A20 1 0.32608 -0.13831 -0.13038 -0.11738 0.10854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.33547868D-07. DidBck=F Rises=F RFO-DIIS coefs: -0.29801 0.82357 0.47133 -0.92804 0.93114 Iteration 1 RMS(Cart)= 0.00024484 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06243 0.00001 -0.00001 0.00000 -0.00002 2.06241 R2 2.06282 0.00000 0.00001 0.00000 0.00001 2.06282 R3 2.06278 -0.00001 -0.00002 0.00003 0.00001 2.06278 R4 3.44426 0.00001 -0.00010 -0.00009 -0.00020 3.44407 R5 2.06281 -0.00002 -0.00002 0.00001 0.00000 2.06281 R6 2.06280 0.00001 -0.00003 0.00005 0.00002 2.06281 R7 2.06244 0.00000 0.00003 0.00002 0.00005 2.06249 R8 3.44426 0.00002 0.00005 0.00004 0.00009 3.44435 R9 2.06279 0.00001 0.00002 0.00000 0.00002 2.06281 R10 2.06242 -0.00007 0.00004 -0.00004 -0.00001 2.06242 R11 2.06281 0.00000 -0.00003 0.00003 0.00000 2.06281 R12 3.44446 0.00000 0.00001 0.00000 0.00000 3.44447 A1 1.93885 0.00001 0.00001 -0.00006 -0.00004 1.93881 A2 1.93901 0.00002 0.00001 -0.00007 -0.00006 1.93895 A3 1.92982 0.00001 -0.00019 0.00024 0.00005 1.92987 A4 1.91006 0.00001 0.00009 -0.00006 0.00003 1.91010 A5 1.87177 -0.00001 0.00011 -0.00009 0.00002 1.87180 A6 1.87191 -0.00004 -0.00003 0.00004 0.00000 1.87191 A7 1.90997 0.00001 -0.00002 0.00005 0.00003 1.91000 A8 1.93896 0.00001 -0.00005 0.00003 -0.00002 1.93894 A9 1.87175 -0.00003 0.00004 -0.00013 -0.00009 1.87166 A10 1.93909 -0.00001 -0.00011 0.00009 -0.00002 1.93907 A11 1.87191 -0.00001 0.00000 0.00010 0.00010 1.87202 A12 1.92973 0.00003 0.00014 -0.00014 0.00000 1.92973 A13 1.93904 -0.00002 -0.00005 -0.00004 -0.00009 1.93895 A14 1.91007 -0.00001 0.00001 0.00008 0.00010 1.91017 A15 1.87176 0.00001 0.00000 -0.00012 -0.00012 1.87165 A16 1.93898 -0.00001 -0.00004 0.00009 0.00005 1.93903 A17 1.92962 0.00003 0.00007 -0.00014 -0.00008 1.92954 A18 1.87194 0.00000 0.00000 0.00014 0.00014 1.87208 A19 1.79343 -0.00004 -0.00001 0.00007 0.00006 1.79348 A20 1.79353 0.00002 -0.00001 0.00019 0.00018 1.79371 A21 1.79321 0.00004 0.00004 -0.00029 -0.00025 1.79295 D1 -0.93005 -0.00001 -0.00136 0.00156 0.00020 -0.92985 D2 0.92784 0.00003 -0.00133 0.00133 0.00000 0.92784 D3 1.18630 0.00000 -0.00139 0.00157 0.00018 1.18648 D4 3.04419 0.00004 -0.00136 0.00134 -0.00001 3.04417 D5 -3.04666 -0.00001 -0.00124 0.00148 0.00024 -3.04642 D6 -1.18877 0.00003 -0.00121 0.00125 0.00004 -1.18873 D7 3.04489 0.00001 -0.00015 0.00014 -0.00001 3.04488 D8 1.18676 -0.00001 -0.00015 0.00000 -0.00015 1.18661 D9 -1.18818 0.00000 -0.00015 0.00018 0.00003 -1.18815 D10 -3.04632 -0.00002 -0.00015 0.00004 -0.00011 -3.04642 D11 0.92849 -0.00001 -0.00020 0.00027 0.00007 0.92855 D12 -0.92965 -0.00002 -0.00020 0.00013 -0.00007 -0.92972 D13 -3.04617 0.00002 -0.00020 0.00032 0.00012 -3.04606 D14 -1.18812 -0.00001 -0.00021 0.00036 0.00015 -1.18796 D15 -0.92973 0.00002 -0.00022 0.00011 -0.00011 -0.92984 D16 0.92833 -0.00001 -0.00022 0.00015 -0.00007 0.92825 D17 1.18676 0.00002 -0.00022 0.00022 -0.00001 1.18675 D18 3.04482 -0.00001 -0.00023 0.00026 0.00003 3.04485 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.355854D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0914 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0969 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.5705 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4386 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2448 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2523 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4334 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0942 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2434 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.1016 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2528 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5653 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0986 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.4391 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2442 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0956 -DE/DX = 0.0 ! ! A17 A(11,9,13) 110.5588 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2544 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7559 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7616 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7432 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -53.2878 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 53.1614 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 67.9698 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 174.419 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -174.5608 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -68.1117 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4594 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 67.9961 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0777 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.541 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.1983 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.265 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -174.533 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -68.074 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -53.2697 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 53.1892 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 67.9962 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 174.4551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859889 2.423534 -0.003949 2 1 0 -0.740822 2.360274 1.079081 3 1 0 -0.345781 3.298937 -0.405126 4 1 0 -1.914825 2.462845 -0.281614 5 6 0 1.551892 0.915220 -0.142439 6 1 0 2.021691 -0.000457 -0.506302 7 1 0 2.081516 1.780238 -0.545924 8 1 0 1.532587 0.940065 0.948505 9 6 0 -0.954217 -0.422391 0.057879 10 1 0 -0.501148 -1.346545 -0.305741 11 1 0 -0.827919 -0.321094 1.137190 12 1 0 -2.010267 -0.402592 -0.217689 13 16 0 -0.142034 0.957017 -0.813870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091390 0.000000 3 H 1.091595 1.800004 0.000000 4 H 1.091574 1.800082 1.782191 0.000000 5 C 2.847960 2.972680 3.058148 3.799032 0.000000 6 H 3.798894 3.964589 4.062162 4.649141 1.091592 7 H 3.059318 3.307971 2.866712 4.062826 1.091585 8 H 2.971833 2.683735 3.305278 3.964430 1.091397 9 C 2.848159 2.971803 3.799059 3.059839 2.847790 10 H 3.799114 3.964301 4.649141 4.063314 3.058957 11 H 2.972575 2.683412 3.964319 3.308276 2.971434 12 H 3.058765 3.305531 4.062877 2.867739 3.798851 13 S 1.822625 2.431243 2.386038 2.386128 1.822622 6 7 8 9 10 6 H 0.000000 7 H 1.782140 0.000000 8 H 1.800073 1.800147 0.000000 9 C 3.058162 3.798924 2.972153 0.000000 10 H 2.866513 4.062586 3.307234 1.091582 0.000000 11 H 3.305171 3.963998 2.682930 1.091387 1.800105 12 H 4.062228 4.649212 3.964159 1.091591 1.782201 13 S 2.386014 2.386139 2.431175 1.822732 2.386116 11 12 13 11 H 0.000000 12 H 1.800080 0.000000 13 S 2.431181 2.386265 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587740 0.427659 0.265428 2 1 0 1.495752 0.404031 1.352678 3 1 0 2.326542 -0.296912 -0.082063 4 1 0 1.864039 1.424219 -0.083942 5 6 0 -0.423520 -1.588702 0.265371 6 1 0 -1.420141 -1.866474 -0.082711 7 1 0 0.301683 -2.326194 -0.083548 8 1 0 -0.398588 -1.496998 1.352622 9 6 0 -1.164381 1.161031 0.265361 10 1 0 -2.165504 0.901436 -0.083803 11 1 0 -1.097636 1.093262 1.352595 12 1 0 -0.906853 2.163195 -0.082373 13 16 0 0.000104 0.000032 -0.521026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076603 5.9063034 3.6659722 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06906 -0.92093 Alpha occ. eigenvalues -- -0.92091 -0.81206 -0.66851 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17626 -0.17622 -0.13429 -0.09934 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02778 -0.02775 -0.00496 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16089 0.17617 0.17619 Alpha virt. eigenvalues -- 0.23367 0.23367 0.25265 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39647 0.45542 0.48791 0.48794 0.56393 Alpha virt. eigenvalues -- 0.58591 0.59307 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65522 0.66938 0.71068 0.71070 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71841 0.80387 0.80390 1.09280 Alpha virt. eigenvalues -- 1.10789 1.10803 1.21619 1.24091 1.24092 Alpha virt. eigenvalues -- 1.31733 1.31735 1.39905 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81891 1.82554 1.82575 1.84387 1.84393 Alpha virt. eigenvalues -- 1.87308 1.87310 1.89731 1.91311 1.91316 Alpha virt. eigenvalues -- 2.14996 2.15001 2.15223 2.15338 2.16390 Alpha virt. eigenvalues -- 2.16392 2.38457 2.42221 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63301 2.63882 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99010 2.99012 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20246 3.21842 3.22610 3.22613 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162861 0.376164 0.381883 0.381899 -0.030086 0.002099 2 H 0.376164 0.492225 -0.018453 -0.018453 -0.004095 0.000005 3 H 0.381883 -0.018453 0.462111 -0.014789 -0.000576 0.000001 4 H 0.381899 -0.018453 -0.014789 0.462054 0.002099 -0.000053 5 C -0.030086 -0.004095 -0.000576 0.002099 5.162870 0.381890 6 H 0.002099 0.000005 0.000001 -0.000053 0.381890 0.462112 7 H -0.000574 -0.000282 0.001495 0.000001 0.381889 -0.014794 8 H -0.004099 0.004017 -0.000283 0.000005 0.376168 -0.018452 9 C -0.030091 -0.004100 0.002098 -0.000569 -0.030109 -0.000573 10 H 0.002098 0.000005 -0.000052 0.000000 -0.000572 0.001496 11 H -0.004096 0.004019 0.000005 -0.000282 -0.004101 -0.000283 12 H -0.000571 -0.000283 0.000001 0.001492 0.002099 0.000001 13 S 0.250596 -0.032205 -0.030595 -0.030598 0.250608 -0.030603 7 8 9 10 11 12 1 C -0.000574 -0.004099 -0.030091 0.002098 -0.004096 -0.000571 2 H -0.000282 0.004017 -0.004100 0.000005 0.004019 -0.000283 3 H 0.001495 -0.000283 0.002098 -0.000052 0.000005 0.000001 4 H 0.000001 0.000005 -0.000569 0.000000 -0.000282 0.001492 5 C 0.381889 0.376168 -0.030109 -0.000572 -0.004101 0.002099 6 H -0.014794 -0.018452 -0.000573 0.001496 -0.000283 0.000001 7 H 0.462066 -0.018445 0.002099 0.000001 0.000005 -0.000052 8 H -0.018445 0.492222 -0.004098 -0.000282 0.004023 0.000005 9 C 0.002099 -0.004098 5.162897 0.381892 0.376164 0.381887 10 H 0.000001 -0.000282 0.381892 0.462069 -0.018451 -0.014790 11 H 0.000005 0.004023 0.376164 -0.018451 0.492227 -0.018449 12 H -0.000052 0.000005 0.381887 -0.014790 -0.018449 0.462073 13 S -0.030591 -0.032215 0.250587 -0.030596 -0.032207 -0.030582 13 1 C 0.250596 2 H -0.032205 3 H -0.030595 4 H -0.030598 5 C 0.250608 6 H -0.030603 7 H -0.030591 8 H -0.032215 9 C 0.250587 10 H -0.030596 11 H -0.032207 12 H -0.030582 13 S 14.971483 Mulliken atomic charges: 1 1 C -0.488083 2 H 0.201435 3 H 0.217154 4 H 0.217194 5 C -0.488085 6 H 0.217154 7 H 0.217183 8 H 0.201435 9 C -0.488084 10 H 0.217182 11 H 0.201426 12 H 0.217170 13 S 0.556918 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147701 5 C 0.147687 9 C 0.147695 13 S 0.556918 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9833 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8879 YY= -22.8898 ZZ= -30.6372 XY= 0.0001 XZ= 0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5837 YY= 2.5818 ZZ= -5.1655 XY= 0.0001 XZ= 0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1183 YYY= -2.1366 ZZZ= 5.4647 XYY= -2.1159 XXY= 2.1378 XXZ= -0.7838 XZZ= -0.0008 YZZ= 0.0006 YYZ= -0.7854 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2581 YYYY= -194.2055 ZZZZ= -76.3710 XXXY= 0.0022 XXXZ= 1.8298 YYYX= -0.0043 YYYZ= -1.8288 ZZZX= -0.0002 ZZZY= 0.0006 XXYY= -64.7419 XXZZ= -50.5203 YYZZ= -50.5125 XXYZ= 1.8281 YYXZ= -1.8241 ZZXY= 0.0029 N-N= 1.859370262013D+02 E-N=-1.583498277526D+03 KE= 5.151293169657D+02 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|MS408|05-Dec-201 2|0||# opt b3lyp/6-31g(d,p) geom=connectivity||SCH33+ optimisation||1, 1|C,-0.8598890228,2.4235341535,-0.0039486932|H,-0.7408217831,2.3602740 117,1.0790805563|H,-0.3457807144,3.2989369298,-0.4051260169|H,-1.91482 53948,2.4628454503,-0.2816142699|C,1.5518916754,0.9152202525,-0.142438 6096|H,2.0216914906,-0.0004568075,-0.5063015195|H,2.0815155881,1.78023 76052,-0.545924392|H,1.5325874756,0.9400648317,0.9485045523|C,-0.95421 67553,-0.4223907215,0.0578789324|H,-0.501147815,-1.3465446436,-0.30574 10692|H,-0.8279188224,-0.321094181,1.1371901876|H,-2.0102668557,-0.402 5923608,-0.2176894236|S,-0.1420341596,0.9570165117,-0.8138701939||Vers ion=EM64W-G09RevC.01|State=1-A|HF=-517.6832914|RMSD=3.268e-009|RMSF=2. 160e-005|Dipole=0.0263463,0.0073266,0.3787186|Quadrupole=1.8918928,1.9 186632,-3.8105561,-0.0080966,-0.3987376,-0.1110497|PG=C01 [X(C3H9S1)]| |@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 17 minutes 48.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 21:04:42 2012.