Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86485/Gau-8564.inp" -scrdir="/home/scan-user-1/run/86485/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8565. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6346550.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- SMe3 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.26829 -0.21951 0. C 0.32505 0.61958 -1.45336 H -0.03306 0.1162 -2.32701 H -0.03017 1.6289 -1.45248 H 1.39505 0.61804 -1.45425 C 0.32236 -1.89866 -0.00163 H -0.03271 -2.40249 0.873 H -0.0375 -2.40249 -0.8743 H 1.39236 -1.90036 -0.00456 C 0.32771 0.6177 1.45336 H -0.02721 1.62712 1.45425 H -0.02911 0.1134 2.32701 H 1.3977 0.61584 1.45247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4713 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9889 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.8889 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -60.1111 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 59.8889 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 59.8889 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 179.8889 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -60.1111 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 59.9903 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 179.9903 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0097 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 179.9903 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -60.0097 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 59.9903 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.268293 -0.219512 0.000000 2 6 0 0.325051 0.619580 -1.453364 3 1 0 -0.033059 0.116199 -2.327014 4 1 0 -0.030165 1.628897 -1.452484 5 1 0 1.395049 0.618043 -1.454245 6 6 0 0.322362 -1.898656 -0.001626 7 1 0 -0.032711 -2.402493 0.873001 8 1 0 -0.037504 -2.402486 -0.874296 9 1 0 1.392356 -1.900363 -0.004561 10 6 0 0.327706 0.617699 1.453362 11 1 0 -0.027210 1.627121 1.454254 12 1 0 -0.029106 0.113399 2.327014 13 1 0 1.397704 0.615845 1.452469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906727 3.097320 3.830522 3.097504 7 H 2.362844 3.830521 4.072334 4.654029 4.071634 8 H 2.362844 3.098330 2.907608 4.072641 3.392955 9 H 2.362844 3.096495 3.390002 4.071329 2.905848 10 C 1.780000 2.906728 3.830522 3.097505 3.097322 11 H 2.362844 3.097333 4.071967 2.906741 3.391229 12 H 2.362844 3.830522 4.654030 4.072019 4.071953 13 H 2.362844 3.097494 4.072005 3.391731 2.906716 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.096495 3.830521 3.098331 0.000000 11 H 3.830522 4.071323 4.654029 4.072647 1.070000 12 H 3.097492 2.905835 4.071625 3.392938 1.070000 13 H 3.097333 3.390019 4.072343 2.907622 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.397442 0.000000 -0.000363 2 6 0 -0.197219 -0.840038 -1.452642 3 1 0 0.158488 -0.336086 -2.326945 4 1 0 0.159609 -1.848787 -1.452415 5 1 0 -1.267219 -0.840209 -1.451566 6 6 0 -0.195894 1.678199 -0.000904 7 1 0 0.159973 2.182602 0.873073 8 1 0 0.161570 2.182603 -0.874229 9 1 0 -1.265894 1.678198 -0.001882 10 6 0 -0.194561 -0.838161 1.454084 11 1 0 0.161968 -1.847016 1.454324 12 1 0 0.163043 -0.333292 2.327083 13 1 0 -1.264560 -0.838015 1.455148 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893326 6.0893287 3.5260903 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1663192940 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.57D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.671466547 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16076 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18415 -6.18415 -6.17656 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67245 -0.67245 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62485 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15018 -0.15017 -0.14215 -0.10110 -0.05649 Alpha virt. eigenvalues -- -0.05645 -0.04368 -0.02204 -0.02198 -0.00357 Alpha virt. eigenvalues -- -0.00345 0.01681 0.16888 0.17856 0.17857 Alpha virt. eigenvalues -- 0.22424 0.23151 0.23153 0.37757 0.40822 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48396 0.48407 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60119 0.60131 0.66349 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70932 0.70937 0.72729 Alpha virt. eigenvalues -- 0.72732 0.74413 0.82730 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08237 1.20148 1.24191 1.24193 Alpha virt. eigenvalues -- 1.33570 1.33572 1.43266 1.77280 1.83657 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86616 1.86867 Alpha virt. eigenvalues -- 1.90948 1.90950 1.94004 1.94024 1.94026 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18277 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63460 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67894 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24712 3.26170 3.26171 3.26331 3.71346 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959779 0.261882 -0.028460 -0.028456 -0.038584 0.261874 2 C 0.261882 5.142921 0.386607 0.386608 0.376294 -0.028360 3 H -0.028460 0.386607 0.450689 -0.013466 -0.020655 -0.000476 4 H -0.028456 0.386608 -0.013466 0.450681 -0.020657 0.001972 5 H -0.038584 0.376294 -0.020655 -0.020657 0.504016 -0.003580 6 C 0.261874 -0.028360 -0.000476 0.001972 -0.003580 5.142943 7 H -0.028442 0.001972 0.000019 -0.000041 -0.000046 0.386591 8 H -0.028471 -0.000473 0.001396 0.000019 -0.000382 0.386621 9 H -0.038585 -0.003586 -0.000383 -0.000046 0.003431 0.376298 10 C 0.261888 -0.028368 0.001972 -0.000478 -0.003579 -0.028362 11 H -0.028457 -0.000477 0.000019 0.001398 -0.000382 0.001972 12 H -0.028455 0.001972 -0.000041 0.000019 -0.000046 -0.000480 13 H -0.038591 -0.003578 -0.000046 -0.000382 0.003426 -0.003576 7 8 9 10 11 12 1 S -0.028442 -0.028471 -0.038585 0.261888 -0.028457 -0.028455 2 C 0.001972 -0.000473 -0.003586 -0.028368 -0.000477 0.001972 3 H 0.000019 0.001396 -0.000383 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000478 0.001398 0.000019 5 H -0.000046 -0.000382 0.003431 -0.003579 -0.000382 -0.000046 6 C 0.386591 0.386621 0.376298 -0.028362 0.001972 -0.000480 7 H 0.450694 -0.013464 -0.020641 -0.000484 0.000019 0.001401 8 H -0.013464 0.450666 -0.020673 0.001972 -0.000041 0.000019 9 H -0.020641 -0.020673 0.504022 -0.003570 -0.000046 -0.000381 10 C -0.000484 0.001972 -0.003570 5.142910 0.386608 0.386607 11 H 0.000019 -0.000041 -0.000046 0.386608 0.450687 -0.013466 12 H 0.001401 0.000019 -0.000381 0.386607 -0.013466 0.450688 13 H -0.000382 -0.000046 0.003419 0.376297 -0.020655 -0.020658 13 1 S -0.038591 2 C -0.003578 3 H -0.000046 4 H -0.000382 5 H 0.003426 6 C -0.003576 7 H -0.000382 8 H -0.000046 9 H 0.003419 10 C 0.376297 11 H -0.020655 12 H -0.020658 13 H 0.504027 Mulliken charges: 1 1 S 0.541078 2 C -0.493414 3 H 0.222824 4 H 0.222829 5 H 0.200744 6 C -0.493437 7 H 0.222804 8 H 0.222857 9 H 0.200741 10 C -0.493414 11 H 0.222821 12 H 0.222822 13 H 0.200745 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541078 2 C 0.152983 6 C 0.152965 10 C 0.152974 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0388 Y= 0.0000 Z= 0.0010 Tot= 1.0388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3566 YY= -21.8650 ZZ= -21.8651 XY= 0.0000 XZ= 0.0083 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3277 YY= 3.1639 ZZ= 3.1638 XY= 0.0000 XZ= 0.0083 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5099 YYY= 4.0309 ZZZ= 0.0098 XYY= 0.9964 XXY= -0.0001 XXZ= 0.0028 XZZ= 0.9964 YZZ= -4.0309 YYZ= -0.0090 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6337 YYYY= -194.6699 ZZZZ= -194.6704 XXXY= 0.0002 XXXZ= -0.0710 YYYX= -2.3571 YYYZ= 0.0005 ZZZX= -0.0485 ZZZY= 0.0041 XXYY= -49.0152 XXZZ= -49.0154 YYZZ= -64.8898 XXYZ= -0.0029 YYXZ= -0.0192 ZZXY= 2.3574 N-N= 1.881663192940D+02 E-N=-1.588157457961D+03 KE= 5.154979005162D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.057555849 0.000103425 0.000065793 2 6 0.019307531 -0.002692899 0.004578998 3 1 -0.008577465 -0.009480674 -0.009840998 4 1 -0.008537809 0.013288631 0.003294642 5 1 0.016969211 0.001753576 -0.003014284 6 6 0.019367436 0.005227989 -0.000040791 7 1 -0.008522208 -0.003790635 0.013172667 8 1 -0.008594684 -0.003782158 -0.013127405 9 1 0.016964066 -0.003494838 -0.000037270 10 6 0.019308238 -0.002687163 -0.004617684 11 1 -0.008538406 0.013295444 -0.003264960 12 1 -0.008565017 -0.009489906 0.009842002 13 1 0.016974955 0.001749207 0.002989289 ------------------------------------------------------------------- Cartesian Forces: Max 0.057555849 RMS 0.013378130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016975223 RMS 0.008531269 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.91324649D-02 EMin= 6.34863050D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04502961 RMS(Int)= 0.00473104 Iteration 2 RMS(Cart)= 0.00761736 RMS(Int)= 0.00260399 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00260394 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03982 0.03982 3.40353 R2 3.36371 0.01187 0.00000 0.04000 0.04000 3.40371 R3 3.36371 0.01182 0.00000 0.03984 0.03984 3.40355 R4 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R5 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R6 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R7 2.02201 0.01538 0.00000 0.03930 0.03930 2.06131 R8 2.02201 0.01538 0.00000 0.03930 0.03930 2.06130 R9 2.02201 0.01696 0.00000 0.04332 0.04332 2.06533 R10 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R11 2.02201 0.01536 0.00000 0.03925 0.03925 2.06125 R12 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 A1 1.91063 -0.00359 0.00000 -0.07238 -0.08184 1.82880 A2 1.91063 -0.00366 0.00000 -0.07275 -0.08218 1.82845 A3 1.91063 -0.00359 0.00000 -0.07234 -0.08180 1.82883 A4 1.91063 -0.00713 0.00000 -0.04360 -0.04422 1.86641 A5 1.91063 -0.00710 0.00000 -0.04345 -0.04407 1.86656 A6 1.91063 0.00831 0.00000 0.05402 0.05439 1.96502 A7 1.91063 0.00337 0.00000 0.00363 0.00172 1.91235 A8 1.91063 0.00129 0.00000 0.01482 0.01519 1.92583 A9 1.91063 0.00126 0.00000 0.01458 0.01496 1.92559 A10 1.91063 -0.00711 0.00000 -0.04353 -0.04415 1.86648 A11 1.91063 -0.00713 0.00000 -0.04359 -0.04421 1.86643 A12 1.91063 0.00831 0.00000 0.05401 0.05437 1.96501 A13 1.91063 0.00337 0.00000 0.00355 0.00164 1.91227 A14 1.91063 0.00128 0.00000 0.01475 0.01512 1.92576 A15 1.91063 0.00129 0.00000 0.01481 0.01519 1.92582 A16 1.91063 -0.00710 0.00000 -0.04345 -0.04408 1.86656 A17 1.91063 -0.00714 0.00000 -0.04362 -0.04424 1.86639 A18 1.91063 0.00832 0.00000 0.05406 0.05442 1.96506 A19 1.91063 0.00338 0.00000 0.00363 0.00172 1.91235 A20 1.91063 0.00125 0.00000 0.01457 0.01494 1.92557 A21 1.91063 0.00129 0.00000 0.01483 0.01521 1.92584 D1 1.04700 0.00670 0.00000 0.11277 0.11010 1.15710 D2 3.14140 0.00212 0.00000 0.06391 0.06318 -3.07861 D3 -1.04739 0.00440 0.00000 0.08824 0.08654 -0.96085 D4 3.14140 -0.00213 0.00000 -0.06470 -0.06397 3.07743 D5 -1.04739 -0.00672 0.00000 -0.11357 -0.11089 -1.15828 D6 1.04700 -0.00443 0.00000 -0.08923 -0.08753 0.95948 D7 3.13965 -0.00214 0.00000 -0.06421 -0.06349 3.07616 D8 -1.04914 -0.00673 0.00000 -0.11321 -0.11055 -1.15968 D9 1.04526 -0.00443 0.00000 -0.08869 -0.08700 0.95826 D10 1.04526 0.00674 0.00000 0.11351 0.11085 1.15610 D11 3.13965 0.00215 0.00000 0.06451 0.06379 -3.07974 D12 -1.04914 0.00445 0.00000 0.08903 0.08734 -0.96180 D13 1.04703 0.00672 0.00000 0.11360 0.11092 1.15795 D14 3.14142 0.00214 0.00000 0.06471 0.06399 -3.07778 D15 -1.04737 0.00444 0.00000 0.08927 0.08756 -0.95980 D16 3.14142 -0.00212 0.00000 -0.06390 -0.06317 3.07825 D17 -1.04737 -0.00670 0.00000 -0.11278 -0.11010 -1.15747 D18 1.04703 -0.00440 0.00000 -0.08823 -0.08653 0.96050 Item Value Threshold Converged? Maximum Force 0.016975 0.000450 NO RMS Force 0.008531 0.000300 NO Maximum Displacement 0.234578 0.001800 NO RMS Displacement 0.050453 0.001200 NO Predicted change in Energy=-1.092894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.392426 -0.219388 0.000127 2 6 0 0.335460 0.604266 -1.426631 3 1 0 -0.033730 0.088365 -2.313944 4 1 0 -0.031378 1.631499 -1.422113 5 1 0 1.428148 0.591218 -1.406641 6 6 0 0.332659 -1.868161 -0.001650 7 1 0 -0.033998 -2.377599 0.890468 8 1 0 -0.038628 -2.377650 -0.891819 9 1 0 1.425359 -1.846187 -0.004451 10 6 0 0.338119 0.602425 1.426596 11 1 0 -0.028459 1.629757 1.423890 12 1 0 -0.029712 0.085590 2.313928 13 1 0 1.430769 0.589137 1.404749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801073 0.000000 3 H 2.361843 1.090770 0.000000 4 H 2.361971 1.090779 1.782311 0.000000 5 H 2.439378 1.092949 1.792526 1.792385 0.000000 6 C 1.801166 2.853677 3.051055 3.794451 3.036879 7 H 2.362001 3.794334 4.043419 4.628273 4.028455 8 H 2.361955 3.052505 2.846698 4.044075 3.351216 9 H 2.439434 3.035654 3.347416 4.028170 2.811954 10 C 1.801080 2.853230 3.793966 3.051339 3.035707 11 H 2.361973 3.051155 4.043183 2.846005 3.348459 12 H 2.361832 3.793964 4.627875 4.043247 4.027859 13 H 2.439409 3.035893 4.027929 3.348962 2.811392 6 7 8 9 10 6 C 0.000000 7 H 1.090798 0.000000 8 H 1.090795 1.782293 0.000000 9 H 1.092925 1.792485 1.792521 0.000000 10 C 2.853719 3.050647 3.794448 3.037382 0.000000 11 H 3.794470 4.042707 4.628382 4.029384 1.090779 12 H 3.051288 2.844918 4.042826 3.350206 1.090769 13 H 3.036794 3.348365 4.029290 2.813659 1.092949 11 12 13 11 H 0.000000 12 H 1.782308 0.000000 13 H 1.792374 1.792532 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000103 0.000008 -0.481891 2 6 0 0.779566 -1.451300 0.245905 3 1 0 0.235383 -2.322279 -0.121572 4 1 0 1.805791 -1.479397 -0.122704 5 1 0 0.769063 -1.429951 1.338594 6 6 0 -1.646846 0.050697 0.246029 7 1 0 -2.128630 0.958068 -0.120582 8 1 0 -2.184714 -0.823340 -0.123553 9 1 0 -1.623062 0.048165 1.338692 10 6 0 0.867420 1.400577 0.245912 11 1 0 1.893518 1.365256 -0.122430 12 1 0 0.378092 2.303395 -0.121856 13 1 0 0.855362 1.380116 1.338602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9966647 5.9946099 3.6453927 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9324193243 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.38D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.508002 0.491830 -0.507592 -0.492328 Ang= 118.94 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682324096 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010191741 -0.000004958 0.000033139 2 6 0.005641992 0.002633808 -0.004565101 3 1 -0.000810603 0.000354477 -0.000877422 4 1 -0.000833572 0.000571900 -0.000745036 5 1 -0.000605827 -0.001091692 0.001791729 6 6 0.005623362 -0.005205337 -0.000047508 7 1 -0.000811510 -0.000916773 0.000130462 8 1 -0.000806363 -0.000940863 -0.000120658 9 1 -0.000629686 0.002116522 -0.000004524 10 6 0.005659142 0.002580992 0.004566284 11 1 -0.000828884 0.000585022 0.000740309 12 1 -0.000802352 0.000355918 0.000876243 13 1 -0.000603957 -0.001039016 -0.001777918 ------------------------------------------------------------------- Cartesian Forces: Max 0.010191741 RMS 0.002797903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006007607 RMS 0.001876265 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.09D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3579D+00 Trust test= 9.93D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04169 0.07224 Eigenvalues --- 0.07224 0.07224 0.07906 0.07906 0.07973 Eigenvalues --- 0.14275 0.14280 0.15814 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17989 0.25671 0.27758 0.27758 0.37022 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38503 RFO step: Lambda=-1.08893519D-03 EMin= 6.34862936D-03 Quartic linear search produced a step of 0.10833. Iteration 1 RMS(Cart)= 0.02910766 RMS(Int)= 0.00088414 Iteration 2 RMS(Cart)= 0.00112300 RMS(Int)= 0.00055598 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00055598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40353 0.00599 0.00431 0.02115 0.02547 3.42900 R2 3.40371 0.00589 0.00433 0.02074 0.02508 3.42879 R3 3.40355 0.00601 0.00432 0.02124 0.02555 3.42910 R4 2.06126 0.00082 0.00425 0.00006 0.00431 2.06556 R5 2.06127 0.00081 0.00425 0.00004 0.00429 2.06557 R6 2.06537 -0.00056 0.00470 -0.00426 0.00044 2.06582 R7 2.06131 0.00081 0.00426 0.00002 0.00427 2.06558 R8 2.06130 0.00081 0.00426 0.00003 0.00429 2.06559 R9 2.06533 -0.00059 0.00469 -0.00434 0.00035 2.06568 R10 2.06127 0.00083 0.00425 0.00008 0.00433 2.06561 R11 2.06125 0.00081 0.00425 0.00004 0.00429 2.06555 R12 2.06537 -0.00056 0.00470 -0.00425 0.00044 2.06582 A1 1.82880 -0.00117 -0.00887 -0.01840 -0.02930 1.79950 A2 1.82845 -0.00101 -0.00890 -0.01713 -0.02809 1.80036 A3 1.82883 -0.00111 -0.00886 -0.01791 -0.02882 1.80001 A4 1.86641 0.00088 -0.00479 0.00891 0.00406 1.87047 A5 1.86656 0.00087 -0.00477 0.00906 0.00422 1.87078 A6 1.96502 -0.00323 0.00589 -0.02577 -0.01983 1.94519 A7 1.91235 -0.00085 0.00019 -0.00595 -0.00598 1.90638 A8 1.92583 0.00113 0.00165 0.00662 0.00831 1.93414 A9 1.92559 0.00118 0.00162 0.00727 0.00894 1.93453 A10 1.86648 0.00086 -0.00478 0.00889 0.00404 1.87052 A11 1.86643 0.00091 -0.00479 0.00924 0.00439 1.87081 A12 1.96501 -0.00326 0.00589 -0.02601 -0.02007 1.94493 A13 1.91227 -0.00084 0.00018 -0.00583 -0.00586 1.90641 A14 1.92576 0.00116 0.00164 0.00695 0.00863 1.93439 A15 1.92582 0.00115 0.00165 0.00692 0.00861 1.93443 A16 1.86656 0.00085 -0.00477 0.00880 0.00396 1.87051 A17 1.86639 0.00087 -0.00479 0.00895 0.00409 1.87048 A18 1.96506 -0.00316 0.00590 -0.02531 -0.01937 1.94569 A19 1.91235 -0.00084 0.00019 -0.00599 -0.00602 1.90634 A20 1.92557 0.00115 0.00162 0.00696 0.00863 1.93420 A21 1.92584 0.00112 0.00165 0.00673 0.00842 1.93426 D1 1.15710 0.00107 0.01193 0.01671 0.02813 1.18523 D2 -3.07861 0.00097 0.00684 0.01880 0.02536 -3.05325 D3 -0.96085 0.00105 0.00937 0.01821 0.02718 -0.93367 D4 3.07743 -0.00097 -0.00693 -0.01638 -0.02302 3.05441 D5 -1.15828 -0.00108 -0.01201 -0.01429 -0.02580 -1.18408 D6 0.95948 -0.00099 -0.00948 -0.01489 -0.02397 0.93551 D7 3.07616 -0.00095 -0.00688 -0.01795 -0.02454 3.05162 D8 -1.15968 -0.00104 -0.01198 -0.01564 -0.02710 -1.18678 D9 0.95826 -0.00098 -0.00942 -0.01670 -0.02572 0.93254 D10 1.15610 0.00103 0.01201 0.01459 0.02608 1.18219 D11 -3.07974 0.00094 0.00691 0.01690 0.02352 -3.05622 D12 -0.96180 0.00099 0.00946 0.01585 0.02490 -0.93690 D13 1.15795 0.00111 0.01202 0.01561 0.02712 1.18507 D14 -3.07778 0.00099 0.00693 0.01754 0.02419 -3.05359 D15 -0.95980 0.00104 0.00949 0.01648 0.02557 -0.93423 D16 3.07825 -0.00098 -0.00684 -0.01784 -0.02440 3.05385 D17 -1.15747 -0.00110 -0.01193 -0.01591 -0.02733 -1.18480 D18 0.96050 -0.00105 -0.00937 -0.01697 -0.02595 0.93455 Item Value Threshold Converged? Maximum Force 0.006008 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.105354 0.001800 NO RMS Displacement 0.029714 0.001200 NO Predicted change in Energy=-6.781489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.440603 -0.219072 0.000241 2 6 0 0.333349 0.600770 -1.421535 3 1 0 -0.023755 0.092416 -2.320874 4 1 0 -0.019030 1.635435 -1.428967 5 1 0 1.424129 0.561833 -1.360444 6 6 0 0.330741 -1.861388 -0.001885 7 1 0 -0.022103 -2.384816 0.890473 8 1 0 -0.027426 -2.385349 -0.891811 9 1 0 1.421542 -1.790436 -0.005137 10 6 0 0.335724 0.599220 1.421681 11 1 0 -0.017607 1.633567 1.431201 12 1 0 -0.019219 0.089345 2.321003 13 1 0 1.426440 0.561749 1.358563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814550 0.000000 3 H 2.378732 1.093050 0.000000 4 H 2.378983 1.093050 1.782254 0.000000 5 H 2.436905 1.093183 1.799763 1.800007 0.000000 6 C 1.814436 2.842118 3.052987 3.792977 2.985495 7 H 2.378677 3.792816 4.055791 4.641362 3.980070 8 H 2.378913 3.054123 2.860342 4.056515 3.318510 9 H 2.436555 2.984663 3.316120 3.979841 2.714781 10 C 1.814602 2.843218 3.793784 3.053815 2.987682 11 H 2.378832 3.054168 4.056261 2.860169 3.319714 12 H 2.378785 3.793738 4.641880 4.056189 3.982405 13 H 2.437329 2.987527 3.982663 3.318510 2.719008 6 7 8 9 10 6 C 0.000000 7 H 1.093060 0.000000 8 H 1.093063 1.782293 0.000000 9 H 1.093111 1.799866 1.799895 0.000000 10 C 2.842738 3.051998 3.793650 2.987518 0.000000 11 H 3.793388 4.054603 4.642000 3.982212 1.093072 12 H 3.053464 2.857953 4.055410 3.319683 1.093040 13 H 2.987134 3.316569 3.982876 2.718911 1.093183 11 12 13 11 H 0.000000 12 H 1.782238 0.000000 13 H 1.799818 1.799830 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000167 -0.000112 -0.512516 2 6 0 -1.122299 -1.197533 0.261332 3 1 0 -2.130750 -0.971013 -0.094298 4 1 0 -0.830165 -2.189579 -0.092590 5 1 0 -1.073804 -1.143886 1.352121 6 6 0 -0.476609 1.570267 0.261289 7 1 0 0.225483 2.330138 -0.091477 8 1 0 -1.480571 1.814453 -0.095389 9 1 0 -0.457872 1.500100 1.351985 10 6 0 1.598607 -0.372576 0.261460 11 1 0 1.906873 -1.359406 -0.093428 12 1 0 2.311286 0.376342 -0.093431 13 1 0 1.528642 -0.356305 1.352281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9429515 5.9388189 3.6736117 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3284749825 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.25D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.812275 0.000017 0.000116 0.583275 Ang= 71.36 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683168368 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001548907 -0.000115195 -0.000099236 2 6 0.001207221 0.001870364 -0.003225950 3 1 0.000221131 0.000469536 0.000612501 4 1 0.000230964 -0.000782184 -0.000104869 5 1 -0.001210384 -0.000460979 0.000836377 6 6 0.001186306 -0.003729056 0.000081181 7 1 0.000234028 0.000299458 -0.000732256 8 1 0.000234018 0.000334708 0.000732580 9 1 -0.001117363 0.000968662 0.000010530 10 6 0.001222725 0.001962778 0.003250793 11 1 0.000222619 -0.000805059 0.000082925 12 1 0.000224943 0.000476490 -0.000605440 13 1 -0.001107299 -0.000489524 -0.000839138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729056 RMS 0.001238351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238488 RMS 0.000801119 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.44D-04 DEPred=-6.78D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0391D-01 Trust test= 1.24D+00 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04336 0.07334 Eigenvalues --- 0.07337 0.07339 0.07894 0.07894 0.08122 Eigenvalues --- 0.13708 0.13722 0.14670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16775 0.23526 0.27758 0.27758 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37264 0.40331 RFO step: Lambda=-9.74650548D-05 EMin= 6.34817334D-03 Quartic linear search produced a step of 0.27393. Iteration 1 RMS(Cart)= 0.00915315 RMS(Int)= 0.00011142 Iteration 2 RMS(Cart)= 0.00007610 RMS(Int)= 0.00008063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42900 0.00218 0.00698 0.00476 0.01174 3.44074 R2 3.42879 0.00214 0.00687 0.00468 0.01155 3.44033 R3 3.42910 0.00224 0.00700 0.00502 0.01202 3.44112 R4 2.06556 -0.00080 0.00118 -0.00270 -0.00152 2.06404 R5 2.06557 -0.00081 0.00118 -0.00272 -0.00154 2.06402 R6 2.06582 -0.00114 0.00012 -0.00283 -0.00271 2.06311 R7 2.06558 -0.00082 0.00117 -0.00275 -0.00158 2.06401 R8 2.06559 -0.00082 0.00117 -0.00276 -0.00159 2.06400 R9 2.06568 -0.00106 0.00010 -0.00256 -0.00247 2.06321 R10 2.06561 -0.00084 0.00119 -0.00282 -0.00164 2.06397 R11 2.06555 -0.00079 0.00118 -0.00265 -0.00147 2.06408 R12 2.06582 -0.00104 0.00012 -0.00251 -0.00239 2.06343 A1 1.79950 -0.00003 -0.00803 0.00399 -0.00433 1.79517 A2 1.80036 -0.00014 -0.00769 0.00265 -0.00534 1.79502 A3 1.80001 -0.00012 -0.00789 0.00301 -0.00518 1.79483 A4 1.87047 0.00039 0.00111 0.00135 0.00245 1.87292 A5 1.87078 0.00037 0.00116 0.00109 0.00224 1.87302 A6 1.94519 -0.00166 -0.00543 -0.00751 -0.01295 1.93224 A7 1.90638 -0.00008 -0.00164 0.00253 0.00088 1.90726 A8 1.93414 0.00050 0.00228 0.00160 0.00388 1.93802 A9 1.93453 0.00048 0.00245 0.00107 0.00352 1.93805 A10 1.87052 0.00038 0.00111 0.00128 0.00239 1.87290 A11 1.87081 0.00031 0.00120 0.00052 0.00172 1.87253 A12 1.94493 -0.00164 -0.00550 -0.00723 -0.01274 1.93220 A13 1.90641 -0.00006 -0.00161 0.00251 0.00089 1.90730 A14 1.93439 0.00050 0.00236 0.00156 0.00392 1.93831 A15 1.93443 0.00051 0.00236 0.00146 0.00381 1.93824 A16 1.87051 0.00035 0.00108 0.00106 0.00214 1.87266 A17 1.87048 0.00037 0.00112 0.00111 0.00223 1.87271 A18 1.94569 -0.00166 -0.00531 -0.00759 -0.01290 1.93279 A19 1.90634 -0.00007 -0.00165 0.00254 0.00088 1.90722 A20 1.93420 0.00052 0.00236 0.00158 0.00394 1.93814 A21 1.93426 0.00050 0.00231 0.00141 0.00371 1.93797 D1 1.18523 -0.00005 0.00771 -0.00521 0.00243 1.18767 D2 -3.05325 0.00025 0.00695 -0.00104 0.00585 -3.04740 D3 -0.93367 0.00008 0.00745 -0.00354 0.00385 -0.92982 D4 3.05441 -0.00023 -0.00631 0.00012 -0.00613 3.04828 D5 -1.18408 0.00006 -0.00707 0.00429 -0.00271 -1.18679 D6 0.93551 -0.00010 -0.00657 0.00180 -0.00471 0.93080 D7 3.05162 -0.00022 -0.00672 0.00285 -0.00381 3.04781 D8 -1.18678 0.00006 -0.00742 0.00668 -0.00068 -1.18746 D9 0.93254 -0.00010 -0.00704 0.00446 -0.00253 0.93001 D10 1.18219 -0.00003 0.00714 -0.00221 0.00487 1.18706 D11 -3.05622 0.00025 0.00644 0.00162 0.00800 -3.04822 D12 -0.93690 0.00010 0.00682 -0.00061 0.00616 -0.93074 D13 1.18507 -0.00009 0.00743 -0.00615 0.00121 1.18628 D14 -3.05359 0.00019 0.00663 -0.00210 0.00447 -3.04912 D15 -0.93423 0.00004 0.00700 -0.00422 0.00273 -0.93150 D16 3.05385 -0.00020 -0.00668 -0.00007 -0.00670 3.04716 D17 -1.18480 0.00008 -0.00749 0.00398 -0.00345 -1.18825 D18 0.93455 -0.00007 -0.00711 0.00186 -0.00518 0.92937 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.029816 0.001800 NO RMS Displacement 0.009164 0.001200 NO Predicted change in Energy=-9.714389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.451081 -0.219475 0.000175 2 6 0 0.331833 0.602176 -1.423591 3 1 0 -0.019794 0.095418 -2.325010 4 1 0 -0.015907 1.637531 -1.433055 5 1 0 1.419817 0.554767 -1.346403 6 6 0 0.329857 -1.864019 -0.001444 7 1 0 -0.019477 -2.390533 0.889457 8 1 0 -0.021849 -2.389473 -0.892033 9 1 0 1.417998 -1.774658 -0.002884 10 6 0 0.335165 0.600339 1.423418 11 1 0 -0.012356 1.635724 1.434447 12 1 0 -0.015213 0.092775 2.324889 13 1 0 1.423189 0.552701 1.344545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.820762 0.000000 3 H 2.385717 1.092245 0.000000 4 H 2.385790 1.092233 1.781491 0.000000 5 H 2.431662 1.091749 1.800320 1.800330 0.000000 6 C 1.820547 2.846861 3.059510 3.798672 2.974466 7 H 2.385498 3.798673 4.063588 4.649664 3.968051 8 H 2.385198 3.059020 2.868468 4.063188 3.309592 9 H 2.431473 2.974475 3.310090 3.967935 2.689102 10 C 1.820961 2.847012 3.798901 3.059159 2.974971 11 H 2.385661 3.058606 4.062771 2.867505 3.309489 12 H 2.385745 3.798820 4.649902 4.063055 3.968770 13 H 2.432381 2.975917 3.969501 3.311029 2.690951 6 7 8 9 10 6 C 0.000000 7 H 1.092226 0.000000 8 H 1.092222 1.781492 0.000000 9 H 1.091805 1.800530 1.800484 0.000000 10 C 2.846633 3.058791 3.798388 2.974471 0.000000 11 H 3.798301 4.062980 4.649173 3.967687 1.092206 12 H 3.059402 2.868327 4.063273 3.310578 1.092262 13 H 2.974491 3.309233 3.968225 2.689274 1.091919 11 12 13 11 H 0.000000 12 H 1.781456 0.000000 13 H 1.800503 1.800447 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000118 0.000157 -0.518994 2 6 0 -1.588840 -0.421078 0.264394 3 1 0 -2.326229 0.304821 -0.085360 4 1 0 -1.869564 -1.417145 -0.084916 5 1 0 -1.501084 -0.397506 1.352355 6 6 0 0.429887 1.586249 0.264459 7 1 0 1.427360 1.861524 -0.085154 8 1 0 -0.292151 2.327354 -0.085360 9 1 0 0.405921 1.498436 1.352462 10 6 0 1.159156 -1.165384 0.264265 11 1 0 0.898201 -2.166850 -0.084852 12 1 0 2.161862 -0.911165 -0.086433 13 1 0 1.096365 -1.100695 1.352456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9148068 5.9133247 3.6669021 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0111165024 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961190 -0.000053 -0.000159 0.275886 Ang= -32.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683284078 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000701899 0.000107762 0.000107128 2 6 0.000287679 0.000559081 -0.001013227 3 1 0.000115103 0.000028338 0.000400784 4 1 0.000101450 -0.000384510 0.000204981 5 1 -0.000207398 -0.000069204 0.000101854 6 6 0.000297000 -0.001161425 -0.000056371 7 1 0.000123458 0.000352106 -0.000228109 8 1 0.000142120 0.000290368 0.000220575 9 1 -0.000252247 0.000099207 -0.000008572 10 6 0.000276996 0.000534460 0.000962238 11 1 0.000118502 -0.000332499 -0.000158930 12 1 0.000119181 0.000034855 -0.000405108 13 1 -0.000419945 -0.000058539 -0.000127241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161425 RMS 0.000393623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501995 RMS 0.000208412 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-04 DEPred=-9.71D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4853D-01 1.1694D-01 Trust test= 1.19D+00 RLast= 3.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00636 0.04228 0.07417 Eigenvalues --- 0.07420 0.07422 0.07884 0.07885 0.07964 Eigenvalues --- 0.13199 0.13624 0.13712 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.18217 0.22655 0.27758 0.27782 0.37037 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.24383211D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22403 -0.22403 Iteration 1 RMS(Cart)= 0.00275580 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44074 0.00042 0.00263 0.00055 0.00318 3.44392 R2 3.44033 0.00050 0.00259 0.00094 0.00353 3.44386 R3 3.44112 0.00035 0.00269 0.00021 0.00290 3.44402 R4 2.06404 -0.00038 -0.00034 -0.00080 -0.00114 2.06290 R5 2.06402 -0.00040 -0.00035 -0.00086 -0.00120 2.06282 R6 2.06311 -0.00020 -0.00061 -0.00008 -0.00069 2.06242 R7 2.06401 -0.00039 -0.00035 -0.00083 -0.00119 2.06282 R8 2.06400 -0.00036 -0.00036 -0.00074 -0.00109 2.06290 R9 2.06321 -0.00025 -0.00055 -0.00028 -0.00083 2.06238 R10 2.06397 -0.00036 -0.00037 -0.00071 -0.00107 2.06290 R11 2.06408 -0.00039 -0.00033 -0.00085 -0.00118 2.06290 R12 2.06343 -0.00040 -0.00054 -0.00078 -0.00131 2.06212 A1 1.79517 -0.00011 -0.00097 -0.00165 -0.00263 1.79254 A2 1.79502 -0.00004 -0.00120 -0.00077 -0.00198 1.79304 A3 1.79483 0.00001 -0.00116 -0.00044 -0.00161 1.79323 A4 1.87292 -0.00015 0.00055 -0.00149 -0.00095 1.87197 A5 1.87302 -0.00020 0.00050 -0.00186 -0.00136 1.87166 A6 1.93224 -0.00016 -0.00290 0.00050 -0.00241 1.92984 A7 1.90726 0.00023 0.00020 0.00201 0.00221 1.90947 A8 1.93802 0.00012 0.00087 0.00027 0.00114 1.93915 A9 1.93805 0.00014 0.00079 0.00047 0.00125 1.93930 A10 1.87290 -0.00018 0.00053 -0.00174 -0.00121 1.87169 A11 1.87253 -0.00008 0.00038 -0.00082 -0.00044 1.87209 A12 1.93220 -0.00015 -0.00285 0.00051 -0.00235 1.92985 A13 1.90730 0.00020 0.00020 0.00188 0.00208 1.90938 A14 1.93831 0.00011 0.00088 0.00009 0.00097 1.93927 A15 1.93824 0.00008 0.00085 0.00002 0.00087 1.93911 A16 1.87266 -0.00009 0.00048 -0.00095 -0.00047 1.87219 A17 1.87271 -0.00011 0.00050 -0.00113 -0.00063 1.87208 A18 1.93279 -0.00025 -0.00289 -0.00036 -0.00325 1.92954 A19 1.90722 0.00020 0.00020 0.00205 0.00225 1.90947 A20 1.93814 0.00011 0.00088 0.00006 0.00094 1.93908 A21 1.93797 0.00013 0.00083 0.00027 0.00110 1.93907 D1 1.18767 -0.00001 0.00055 0.00187 0.00241 1.19008 D2 -3.04740 0.00007 0.00131 0.00250 0.00381 -3.04359 D3 -0.92982 0.00003 0.00086 0.00219 0.00305 -0.92676 D4 3.04828 -0.00005 -0.00137 0.00067 -0.00070 3.04757 D5 -1.18679 0.00003 -0.00061 0.00129 0.00069 -1.18610 D6 0.93080 -0.00001 -0.00106 0.00098 -0.00007 0.93073 D7 3.04781 -0.00010 -0.00085 -0.00336 -0.00421 3.04361 D8 -1.18746 0.00000 -0.00015 -0.00248 -0.00263 -1.19009 D9 0.93001 -0.00004 -0.00057 -0.00267 -0.00323 0.92678 D10 1.18706 -0.00003 0.00109 -0.00189 -0.00080 1.18626 D11 -3.04822 0.00007 0.00179 -0.00102 0.00077 -3.04745 D12 -0.93074 0.00003 0.00138 -0.00121 0.00017 -0.93057 D13 1.18628 0.00000 0.00027 0.00111 0.00138 1.18766 D14 -3.04912 0.00013 0.00100 0.00244 0.00344 -3.04568 D15 -0.93150 0.00007 0.00061 0.00184 0.00245 -0.92905 D16 3.04716 -0.00013 -0.00150 -0.00103 -0.00253 3.04463 D17 -1.18825 0.00000 -0.00077 0.00030 -0.00047 -1.18872 D18 0.92937 -0.00006 -0.00116 -0.00030 -0.00145 0.92791 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.008195 0.001800 NO RMS Displacement 0.002760 0.001200 NO Predicted change in Energy=-7.218935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454760 -0.219374 0.000260 2 6 0 0.332214 0.601995 -1.423584 3 1 0 -0.019364 0.095613 -2.324502 4 1 0 -0.013308 1.637436 -1.431291 5 1 0 1.419419 0.550930 -1.342974 6 6 0 0.329974 -1.864178 -0.001835 7 1 0 -0.016948 -2.389288 0.890068 8 1 0 -0.021563 -2.389693 -0.891744 9 1 0 1.417291 -1.770322 -0.004764 10 6 0 0.334360 0.600757 1.423696 11 1 0 -0.012100 1.635904 1.434253 12 1 0 -0.014293 0.092400 2.324633 13 1 0 1.421259 0.551092 1.340293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822445 0.000000 3 H 2.386064 1.091642 0.000000 4 H 2.385783 1.091597 1.781876 0.000000 5 H 2.431088 1.091384 1.800224 1.800278 0.000000 6 C 1.822414 2.846645 3.059020 3.797696 2.969561 7 H 2.385784 3.797719 4.063028 4.647927 3.961629 8 H 2.386130 3.059118 2.868718 4.063120 3.305646 9 H 2.431057 2.969567 3.305582 3.961617 2.679369 10 C 1.822498 2.847281 3.798590 3.057210 2.972255 11 H 2.386282 3.058554 4.062116 2.865545 3.307477 12 H 2.386195 3.798537 4.649139 4.061294 3.964482 13 H 2.430793 2.971132 3.964035 3.304513 2.683267 6 7 8 9 10 6 C 0.000000 7 H 1.091598 0.000000 8 H 1.091642 1.781818 0.000000 9 H 1.091364 1.800246 1.800181 0.000000 10 C 2.847467 3.057540 3.798781 2.972416 0.000000 11 H 3.798676 4.061813 4.649277 3.964379 1.091638 12 H 3.059276 2.866489 4.062748 3.308361 1.091638 13 H 2.970815 3.304085 3.963829 2.682938 1.091225 11 12 13 11 H 0.000000 12 H 1.781905 0.000000 13 H 1.800045 1.800037 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000164 0.000078 -0.521354 2 6 0 -0.648189 -1.510474 0.265525 3 1 0 -1.673511 -1.643543 -0.084746 4 1 0 -0.035309 -2.344516 -0.081370 5 1 0 -0.612675 -1.422030 1.352739 6 6 0 -0.984567 1.316227 0.265571 7 1 0 -0.584579 2.270842 -0.081279 8 1 0 -2.012516 1.205074 -0.084642 9 1 0 -0.929280 1.238568 1.352763 10 6 0 1.632475 0.194104 0.265673 11 1 0 2.259811 -0.628773 -0.082172 12 1 0 2.049722 1.140703 -0.082934 13 1 0 1.537409 0.183293 1.352696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9099268 5.9067965 3.6678492 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9589979255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899016 0.000044 0.000200 -0.437915 Ang= 51.94 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683259007 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031859 0.000009270 -0.000066154 2 6 -0.000109670 0.000085340 -0.000120045 3 1 0.000037245 -0.000020075 0.000024540 4 1 0.000035902 0.000025240 -0.000024139 5 1 -0.000050351 -0.000017490 0.000023608 6 6 -0.000089677 -0.000147449 0.000045546 7 1 0.000041664 -0.000015490 0.000019867 8 1 0.000036055 0.000065005 -0.000002289 9 1 0.000041541 0.000001566 0.000034197 10 6 -0.000144447 0.000037107 0.000090186 11 1 0.000016573 -0.000028481 -0.000054317 12 1 0.000024781 -0.000017414 -0.000019836 13 1 0.000128525 0.000022870 0.000048836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147449 RMS 0.000061039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128834 RMS 0.000047419 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 2.51D-05 DEPred=-7.22D-06 R=-3.47D+00 Trust test=-3.47D+00 RLast= 1.41D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00633 0.00635 0.00649 0.04409 0.07427 Eigenvalues --- 0.07445 0.07449 0.07529 0.07894 0.07919 Eigenvalues --- 0.12488 0.13610 0.13865 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16612 Eigenvalues --- 0.18508 0.21703 0.27757 0.27777 0.35866 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37489 0.38157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.98331620D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86348 0.18395 -0.04744 Iteration 1 RMS(Cart)= 0.00108633 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44392 0.00007 0.00012 0.00021 0.00033 3.44426 R2 3.44386 0.00009 0.00007 0.00033 0.00040 3.44426 R3 3.44402 0.00008 0.00017 0.00017 0.00034 3.44436 R4 2.06290 -0.00003 0.00008 -0.00020 -0.00012 2.06278 R5 2.06282 0.00002 0.00009 -0.00012 -0.00003 2.06279 R6 2.06242 -0.00005 -0.00003 -0.00011 -0.00014 2.06227 R7 2.06282 0.00001 0.00009 -0.00013 -0.00004 2.06278 R8 2.06290 -0.00004 0.00007 -0.00021 -0.00014 2.06277 R9 2.06238 0.00004 0.00000 0.00004 0.00004 2.06241 R10 2.06290 -0.00004 0.00007 -0.00021 -0.00014 2.06275 R11 2.06290 -0.00001 0.00009 -0.00019 -0.00010 2.06280 R12 2.06212 0.00013 0.00007 0.00016 0.00023 2.06234 A1 1.79254 0.00008 0.00015 0.00048 0.00064 1.79318 A2 1.79304 0.00004 0.00002 0.00046 0.00048 1.79352 A3 1.79323 -0.00004 -0.00003 -0.00004 -0.00006 1.79316 A4 1.87197 0.00000 0.00025 -0.00030 -0.00005 1.87192 A5 1.87166 0.00009 0.00029 0.00017 0.00046 1.87212 A6 1.92984 -0.00008 -0.00029 -0.00029 -0.00058 1.92926 A7 1.90947 0.00001 -0.00026 0.00061 0.00035 1.90982 A8 1.93915 0.00000 0.00003 -0.00014 -0.00011 1.93904 A9 1.93930 -0.00001 0.00000 -0.00004 -0.00005 1.93925 A10 1.87169 0.00006 0.00028 0.00001 0.00029 1.87198 A11 1.87209 -0.00007 0.00014 -0.00050 -0.00036 1.87173 A12 1.92985 0.00000 -0.00028 0.00014 -0.00015 1.92970 A13 1.90938 0.00004 -0.00024 0.00067 0.00043 1.90981 A14 1.93927 -0.00003 0.00005 -0.00023 -0.00017 1.93910 A15 1.93911 0.00001 0.00006 -0.00008 -0.00002 1.93909 A16 1.87219 -0.00006 0.00017 -0.00048 -0.00032 1.87187 A17 1.87208 -0.00002 0.00019 -0.00030 -0.00011 1.87197 A18 1.92954 0.00010 -0.00017 0.00053 0.00036 1.92989 A19 1.90947 0.00004 -0.00027 0.00065 0.00039 1.90986 A20 1.93908 -0.00002 0.00006 -0.00018 -0.00012 1.93896 A21 1.93907 -0.00004 0.00003 -0.00022 -0.00020 1.93887 D1 1.19008 -0.00003 -0.00021 -0.00038 -0.00060 1.18948 D2 -3.04359 0.00002 -0.00024 0.00026 0.00002 -3.04357 D3 -0.92676 0.00002 -0.00023 0.00014 -0.00009 -0.92685 D4 3.04757 -0.00004 -0.00019 -0.00014 -0.00033 3.04724 D5 -1.18610 0.00001 -0.00022 0.00051 0.00029 -1.18581 D6 0.93073 0.00001 -0.00021 0.00039 0.00018 0.93091 D7 3.04361 0.00003 0.00039 0.00180 0.00219 3.04580 D8 -1.19009 0.00007 0.00033 0.00233 0.00265 -1.18744 D9 0.92678 0.00004 0.00032 0.00199 0.00231 0.92909 D10 1.18626 -0.00003 0.00034 0.00117 0.00151 1.18777 D11 -3.04745 0.00001 0.00027 0.00170 0.00197 -3.04548 D12 -0.93057 -0.00002 0.00027 0.00136 0.00163 -0.92894 D13 1.18766 -0.00005 -0.00013 -0.00095 -0.00109 1.18658 D14 -3.04568 -0.00004 -0.00026 -0.00059 -0.00085 -3.04653 D15 -0.92905 -0.00004 -0.00021 -0.00074 -0.00095 -0.93000 D16 3.04463 0.00003 0.00003 -0.00031 -0.00028 3.04435 D17 -1.18872 0.00004 -0.00010 0.00005 -0.00005 -1.18876 D18 0.92791 0.00004 -0.00005 -0.00010 -0.00014 0.92777 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004206 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-4.808206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454415 -0.219317 0.000275 2 6 0 0.331628 0.602347 -1.424139 3 1 0 -0.019969 0.095575 -2.324753 4 1 0 -0.013749 1.637821 -1.431959 5 1 0 1.418760 0.551202 -1.343626 6 6 0 0.330023 -1.864498 -0.001497 7 1 0 -0.018251 -2.390257 0.889469 8 1 0 -0.020062 -2.388909 -0.892539 9 1 0 1.417370 -1.770738 -0.002538 10 6 0 0.334740 0.600751 1.423958 11 1 0 -0.011379 1.635937 1.433946 12 1 0 -0.014308 0.092516 2.324750 13 1 0 1.421794 0.550846 1.341163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822622 0.000000 3 H 2.386138 1.091578 0.000000 4 H 2.386303 1.091583 1.782033 0.000000 5 H 2.430752 1.091308 1.800041 1.800174 0.000000 6 C 1.822626 2.847672 3.059722 3.798768 2.970230 7 H 2.386187 3.798799 4.063322 4.649136 3.962814 8 H 2.385982 3.058414 2.867734 4.062705 3.304231 9 H 2.431150 2.971753 3.307831 3.963536 2.681403 10 C 1.822677 2.848100 3.799192 3.058304 2.972723 11 H 2.386140 3.058532 4.062094 2.865907 3.307092 12 H 2.386235 3.799180 4.649507 4.062121 3.964979 13 H 2.431315 2.972880 3.965463 3.306434 2.684791 6 7 8 9 10 6 C 0.000000 7 H 1.091575 0.000000 8 H 1.091569 1.782009 0.000000 9 H 1.091383 1.800135 1.800124 0.000000 10 C 2.847700 3.058825 3.798699 2.971690 0.000000 11 H 3.798697 4.062849 4.648870 3.963615 1.091562 12 H 3.059394 2.867788 4.063059 3.307217 1.091587 13 H 2.971294 3.305729 3.963652 2.682407 1.091345 11 12 13 11 H 0.000000 12 H 1.782046 0.000000 13 H 1.800005 1.799972 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000026 -0.000117 -0.521111 2 6 0 -1.357855 -0.927206 0.265499 3 1 0 -2.294363 -0.488999 -0.084459 4 1 0 -1.288412 -1.959949 -0.081160 5 1 0 -1.280091 -0.871427 1.352603 6 6 0 -0.124228 1.639388 0.265378 7 1 0 0.724376 2.230891 -0.083235 8 1 0 -1.052513 2.095901 -0.083056 9 1 0 -0.116921 1.544553 1.352608 10 6 0 1.482104 -0.712015 0.265428 11 1 0 1.569282 -1.743135 -0.081992 12 1 0 2.341820 -0.137249 -0.083992 13 1 0 1.397113 -0.669720 1.352636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9080358 5.9062842 3.6662958 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9406060834 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960173 0.000084 -0.000124 0.279406 Ang= 32.45 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683270592 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011322 -0.000071023 0.000051232 2 6 -0.000005494 -0.000020774 -0.000016011 3 1 0.000003358 -0.000025593 -0.000002330 4 1 0.000011889 0.000006891 0.000033090 5 1 0.000116208 0.000022179 -0.000020469 6 6 -0.000071332 0.000031136 0.000015093 7 1 0.000004900 0.000003041 0.000015687 8 1 0.000013482 -0.000002315 -0.000028775 9 1 -0.000001526 -0.000019210 -0.000012960 10 6 -0.000030074 0.000078421 0.000022479 11 1 -0.000009546 0.000017516 -0.000002431 12 1 -0.000019800 -0.000013942 0.000001857 13 1 -0.000000743 -0.000006327 -0.000056462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116208 RMS 0.000033888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104059 RMS 0.000034444 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.16D-05 DEPred=-4.81D-07 R= 2.41D+01 TightC=F SS= 1.41D+00 RLast= 5.68D-03 DXNew= 4.2426D-01 1.7043D-02 Trust test= 2.41D+01 RLast= 5.68D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00585 0.00636 0.00747 0.04399 0.06370 Eigenvalues --- 0.07445 0.07476 0.07537 0.07897 0.07994 Eigenvalues --- 0.12228 0.13646 0.14537 0.15832 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.17708 Eigenvalues --- 0.20492 0.24729 0.27778 0.28506 0.36475 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37288 0.38890 0.41755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.18392577D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74464 0.26418 -0.00472 -0.00410 Iteration 1 RMS(Cart)= 0.00063764 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44426 0.00003 -0.00001 0.00022 0.00021 3.44446 R2 3.44426 -0.00003 -0.00002 0.00009 0.00007 3.44433 R3 3.44436 -0.00001 -0.00001 0.00010 0.00009 3.44445 R4 2.06278 0.00001 0.00001 -0.00003 -0.00001 2.06277 R5 2.06279 0.00001 -0.00001 0.00002 0.00001 2.06280 R6 2.06227 0.00010 0.00002 0.00014 0.00016 2.06243 R7 2.06278 0.00001 -0.00001 0.00000 0.00000 2.06277 R8 2.06277 0.00002 0.00002 -0.00002 0.00000 2.06277 R9 2.06241 0.00000 -0.00003 0.00004 0.00001 2.06242 R10 2.06275 0.00001 0.00002 -0.00004 -0.00001 2.06274 R11 2.06280 0.00002 0.00001 -0.00001 0.00000 2.06280 R12 2.06234 0.00001 -0.00008 0.00016 0.00008 2.06242 A1 1.79318 -0.00002 -0.00020 0.00024 0.00003 1.79321 A2 1.79352 -0.00006 -0.00016 -0.00006 -0.00022 1.79330 A3 1.79316 0.00008 -0.00002 0.00043 0.00041 1.79358 A4 1.87192 -0.00003 0.00002 -0.00012 -0.00011 1.87181 A5 1.87212 -0.00006 -0.00012 -0.00004 -0.00016 1.87196 A6 1.92926 0.00008 0.00007 0.00010 0.00017 1.92943 A7 1.90982 0.00003 -0.00007 0.00029 0.00022 1.91005 A8 1.93904 -0.00001 0.00005 -0.00005 0.00000 1.93905 A9 1.93925 -0.00002 0.00004 -0.00017 -0.00013 1.93912 A10 1.87198 0.00001 -0.00007 0.00026 0.00019 1.87217 A11 1.87173 -0.00001 0.00010 -0.00023 -0.00014 1.87159 A12 1.92970 0.00002 -0.00004 0.00001 -0.00002 1.92968 A13 1.90981 0.00001 -0.00009 0.00034 0.00025 1.91006 A14 1.93910 -0.00001 0.00007 -0.00013 -0.00006 1.93904 A15 1.93909 -0.00003 0.00003 -0.00023 -0.00020 1.93889 A16 1.87187 0.00002 0.00009 -0.00009 0.00000 1.87187 A17 1.87197 -0.00001 0.00003 -0.00007 -0.00004 1.87194 A18 1.92989 -0.00008 -0.00017 -0.00015 -0.00033 1.92957 A19 1.90986 0.00001 -0.00008 0.00029 0.00022 1.91008 A20 1.93896 0.00002 0.00006 -0.00004 0.00002 1.93898 A21 1.93887 0.00004 0.00008 0.00005 0.00013 1.93900 D1 1.18948 -0.00002 0.00018 -0.00021 -0.00003 1.18945 D2 -3.04357 -0.00003 0.00005 0.00004 0.00010 -3.04348 D3 -0.92685 -0.00004 0.00007 -0.00013 -0.00007 -0.92692 D4 3.04724 0.00004 0.00005 0.00031 0.00036 3.04760 D5 -1.18581 0.00004 -0.00008 0.00056 0.00048 -1.18533 D6 0.93091 0.00002 -0.00007 0.00039 0.00032 0.93123 D7 3.04580 -0.00003 -0.00061 0.00063 0.00002 3.04582 D8 -1.18744 -0.00001 -0.00070 0.00104 0.00034 -1.18710 D9 0.92909 -0.00004 -0.00063 0.00062 -0.00001 0.92909 D10 1.18777 0.00002 -0.00037 0.00049 0.00012 1.18788 D11 -3.04548 0.00004 -0.00046 0.00090 0.00044 -3.04504 D12 -0.92894 0.00001 -0.00039 0.00048 0.00009 -0.92885 D13 1.18658 0.00001 0.00029 0.00065 0.00095 1.18753 D14 -3.04653 0.00003 0.00027 0.00092 0.00118 -3.04535 D15 -0.93000 0.00002 0.00027 0.00085 0.00112 -0.92888 D16 3.04435 -0.00001 0.00002 0.00102 0.00104 3.04539 D17 -1.18876 0.00001 -0.00001 0.00128 0.00128 -1.18749 D18 0.92777 0.00000 0.00000 0.00121 0.00122 0.92899 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-1.437690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454368 -0.219426 0.000401 2 6 0 0.331859 0.602286 -1.424025 3 1 0 -0.019862 0.095565 -2.324610 4 1 0 -0.013368 1.637816 -1.431550 5 1 0 1.419083 0.551103 -1.343638 6 6 0 0.329781 -1.864784 -0.001470 7 1 0 -0.018504 -2.390707 0.889392 8 1 0 -0.020199 -2.388822 -0.892773 9 1 0 1.417148 -1.771200 -0.002500 10 6 0 0.334659 0.601104 1.423952 11 1 0 -0.012364 1.635976 1.434261 12 1 0 -0.013415 0.092223 2.324757 13 1 0 1.421732 0.552140 1.340312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822732 0.000000 3 H 2.386146 1.091571 0.000000 4 H 2.386276 1.091587 1.782172 0.000000 5 H 2.431044 1.091392 1.800106 1.800164 0.000000 6 C 1.822662 2.847824 3.059772 3.798828 2.970607 7 H 2.386367 3.799034 4.063418 4.649280 3.963247 8 H 2.385905 3.058252 2.867462 4.062530 3.304236 9 H 2.431170 2.971872 3.307871 3.963579 2.681744 10 C 1.822726 2.847979 3.799075 3.057742 2.972883 11 H 2.386176 3.058889 4.062270 2.865812 3.307977 12 H 2.386252 3.799045 4.649373 4.061860 3.964813 13 H 2.431137 2.971851 3.964632 3.304758 2.683952 6 7 8 9 10 6 C 0.000000 7 H 1.091573 0.000000 8 H 1.091569 1.782166 0.000000 9 H 1.091387 1.800099 1.800002 0.000000 10 C 2.848237 3.059642 3.799052 2.972267 0.000000 11 H 3.799172 4.063385 4.649102 3.964421 1.091555 12 H 3.059246 2.867968 4.063020 3.306808 1.091588 13 H 2.972248 3.307259 3.964227 2.683482 1.091385 11 12 13 11 H 0.000000 12 H 1.782178 0.000000 13 H 1.800044 1.800084 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000040 0.000119 -0.521070 2 6 0 -0.282553 -1.619768 0.265353 3 1 0 -1.249708 -1.985198 -0.084789 4 1 0 0.506199 -2.290023 -0.081334 5 1 0 -0.268370 -1.525463 1.352570 6 6 0 -1.261683 1.054444 0.265410 7 1 0 -1.093912 2.075232 -0.082980 8 1 0 -2.236160 0.707246 -0.082975 9 1 0 -1.188725 0.993405 1.352644 10 6 0 1.544213 0.565160 0.265433 11 1 0 2.343902 -0.090995 -0.083065 12 1 0 1.731436 1.582637 -0.082779 13 1 0 1.454834 0.532245 1.352654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075697 5.9060006 3.6659009 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9346828699 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921270 -0.000093 0.000029 -0.388925 Ang= -45.78 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683259222 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023078 0.000012112 0.000226087 2 6 0.000001648 -0.000047645 -0.000020993 3 1 0.000002519 0.000010249 -0.000024603 4 1 0.000002490 -0.000005183 -0.000002724 5 1 0.000045708 0.000050050 -0.000060914 6 6 0.000027149 0.000030666 -0.000011847 7 1 -0.000007530 0.000012201 0.000002522 8 1 -0.000014944 -0.000024779 0.000006940 9 1 -0.000017438 -0.000011228 -0.000006382 10 6 0.000043501 -0.000022237 -0.000096766 11 1 -0.000022018 0.000008968 -0.000001952 12 1 -0.000000326 0.000005516 0.000005460 13 1 -0.000037681 -0.000018692 -0.000014828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226087 RMS 0.000045665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125454 RMS 0.000034795 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.14D-05 DEPred=-1.44D-07 R=-7.91D+01 Trust test=-7.91D+01 RLast= 3.06D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00530 0.00675 0.00745 0.03697 0.06133 Eigenvalues --- 0.07453 0.07509 0.07832 0.07922 0.08034 Eigenvalues --- 0.11784 0.13254 0.14010 0.15313 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.17575 0.17796 Eigenvalues --- 0.19070 0.22801 0.27721 0.34511 0.37207 Eigenvalues --- 0.37229 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.37400 0.38209 0.54042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16220545D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90221 -0.11689 0.21904 -0.00741 0.00306 Iteration 1 RMS(Cart)= 0.00064212 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44446 0.00013 -0.00011 0.00075 0.00063 3.44510 R2 3.44433 -0.00001 -0.00011 0.00021 0.00010 3.44443 R3 3.44445 -0.00012 -0.00011 -0.00016 -0.00027 3.44419 R4 2.06277 0.00001 0.00003 -0.00006 -0.00003 2.06274 R5 2.06280 0.00000 0.00000 -0.00002 -0.00001 2.06279 R6 2.06243 0.00005 0.00002 0.00018 0.00020 2.06264 R7 2.06277 -0.00001 0.00001 -0.00004 -0.00003 2.06274 R8 2.06277 0.00001 0.00003 -0.00004 -0.00001 2.06276 R9 2.06242 -0.00002 0.00000 -0.00002 -0.00002 2.06240 R10 2.06274 0.00001 0.00003 -0.00005 -0.00002 2.06272 R11 2.06280 0.00001 0.00002 -0.00003 -0.00001 2.06280 R12 2.06242 -0.00004 -0.00005 0.00008 0.00002 2.06244 A1 1.79321 -0.00001 -0.00014 0.00034 0.00020 1.79341 A2 1.79330 0.00000 -0.00007 0.00008 0.00001 1.79331 A3 1.79358 0.00002 -0.00002 0.00057 0.00055 1.79413 A4 1.87181 0.00004 0.00001 0.00013 0.00014 1.87195 A5 1.87196 -0.00003 -0.00010 -0.00010 -0.00020 1.87176 A6 1.92943 0.00011 0.00014 0.00053 0.00066 1.93010 A7 1.91005 -0.00002 -0.00009 0.00019 0.00010 1.91015 A8 1.93905 -0.00005 0.00002 -0.00021 -0.00019 1.93885 A9 1.93912 -0.00005 0.00002 -0.00052 -0.00050 1.93862 A10 1.87217 -0.00003 -0.00009 0.00018 0.00008 1.87225 A11 1.87159 0.00002 0.00008 -0.00019 -0.00011 1.87148 A12 1.92968 0.00002 0.00006 0.00003 0.00009 1.92977 A13 1.91006 -0.00001 -0.00011 0.00033 0.00022 1.91028 A14 1.93904 0.00001 0.00004 -0.00012 -0.00009 1.93895 A15 1.93889 -0.00001 0.00002 -0.00020 -0.00018 1.93870 A16 1.87187 -0.00002 0.00006 -0.00024 -0.00018 1.87169 A17 1.87194 -0.00001 0.00002 -0.00016 -0.00014 1.87180 A18 1.92957 -0.00002 -0.00002 -0.00020 -0.00022 1.92935 A19 1.91008 0.00000 -0.00010 0.00031 0.00022 1.91029 A20 1.93898 0.00003 0.00002 0.00020 0.00022 1.93919 A21 1.93900 0.00001 0.00002 0.00006 0.00009 1.93908 D1 1.18945 0.00000 0.00013 -0.00095 -0.00082 1.18864 D2 -3.04348 -0.00002 -0.00002 -0.00071 -0.00072 -3.04420 D3 -0.92692 -0.00003 0.00003 -0.00109 -0.00106 -0.92798 D4 3.04760 0.00002 0.00005 -0.00021 -0.00016 3.04744 D5 -1.18533 0.00000 -0.00010 0.00003 -0.00007 -1.18540 D6 0.93123 -0.00001 -0.00006 -0.00035 -0.00041 0.93082 D7 3.04582 0.00000 -0.00048 0.00083 0.00035 3.04617 D8 -1.18710 -0.00001 -0.00061 0.00120 0.00059 -1.18651 D9 0.92909 0.00000 -0.00050 0.00085 0.00035 0.92944 D10 1.18788 0.00000 -0.00035 0.00046 0.00011 1.18800 D11 -3.04504 -0.00001 -0.00049 0.00084 0.00035 -3.04469 D12 -0.92885 0.00000 -0.00038 0.00049 0.00011 -0.92874 D13 1.18753 0.00001 0.00014 0.00038 0.00052 1.18804 D14 -3.04535 0.00000 0.00007 0.00054 0.00061 -3.04474 D15 -0.92888 0.00000 0.00010 0.00040 0.00049 -0.92839 D16 3.04539 0.00001 -0.00003 0.00093 0.00090 3.04629 D17 -1.18749 -0.00001 -0.00011 0.00110 0.00099 -1.18649 D18 0.92899 -0.00001 -0.00008 0.00096 0.00088 0.92987 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002093 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.469138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454054 -0.219504 0.000759 2 6 0 0.332046 0.602376 -1.424069 3 1 0 -0.019353 0.095437 -2.324640 4 1 0 -0.013629 1.637750 -1.431585 5 1 0 1.419457 0.552211 -1.344125 6 6 0 0.329515 -1.865195 -0.001321 7 1 0 -0.018951 -2.391190 0.889406 8 1 0 -0.020480 -2.388783 -0.892879 9 1 0 1.416913 -1.772106 -0.002280 10 6 0 0.334741 0.601352 1.424069 11 1 0 -0.013076 1.635945 1.434412 12 1 0 -0.012763 0.091999 2.324824 13 1 0 1.421816 0.552983 1.339938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823068 0.000000 3 H 2.386553 1.091556 0.000000 4 H 2.386415 1.091580 1.782220 0.000000 5 H 2.431934 1.091499 1.800063 1.799939 0.000000 6 C 1.822713 2.848355 3.060000 3.799214 2.972364 7 H 2.386467 3.799579 4.063669 4.649665 3.965008 8 H 2.385864 3.058344 2.867279 4.062415 3.305523 9 H 2.431275 2.972640 3.308162 3.964402 2.683841 10 C 1.822584 2.848140 3.799230 3.057817 2.973537 11 H 2.385899 3.059132 4.062471 2.865997 3.308609 12 H 2.386011 3.799155 4.649469 4.062013 3.965379 13 H 2.430849 2.971494 3.964272 3.304325 2.684064 6 7 8 9 10 6 C 0.000000 7 H 1.091556 0.000000 8 H 1.091566 1.782287 0.000000 9 H 1.091375 1.800020 1.799876 0.000000 10 C 2.848793 3.060436 3.799387 2.973024 0.000000 11 H 3.799563 4.063851 4.649169 3.965320 1.091543 12 H 3.059202 2.868221 4.062998 3.306702 1.091585 13 H 2.973161 3.308617 3.964805 2.684700 1.091398 11 12 13 11 H 0.000000 12 H 1.782303 0.000000 13 H 1.800180 1.800146 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000065 0.000446 -0.520866 2 6 0 0.364396 -1.603643 0.265036 3 1 0 -0.387127 -2.313789 -0.084822 4 1 0 1.350483 -1.917539 -0.082311 5 1 0 0.342097 -1.512122 1.352464 6 6 0 -1.571151 0.486041 0.265372 7 1 0 -1.810390 1.492486 -0.082952 8 1 0 -2.335906 -0.210565 -0.083063 9 1 0 -1.480582 0.457864 1.352617 10 6 0 1.206880 1.117042 0.265462 11 1 0 2.197505 0.820433 -0.084040 12 1 0 0.986508 2.128135 -0.081935 13 1 0 1.137706 1.051315 1.352681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072740 5.9049517 3.6649123 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9236073572 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.31D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980453 -0.000120 -0.000023 -0.196754 Ang= -22.69 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683281640 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020117 -0.000107529 -0.000056233 2 6 0.000073422 0.000044124 0.000057211 3 1 -0.000022109 -0.000004149 -0.000014504 4 1 -0.000036514 -0.000018246 0.000011052 5 1 -0.000032195 -0.000023216 0.000008306 6 6 0.000094295 0.000096971 -0.000073033 7 1 -0.000031817 0.000019346 0.000002190 8 1 -0.000026221 -0.000010829 0.000001597 9 1 -0.000001117 0.000030407 0.000000529 10 6 0.000078370 -0.000100821 -0.000037929 11 1 -0.000010514 0.000018747 0.000022099 12 1 0.000001859 0.000016166 0.000019366 13 1 -0.000067343 0.000039029 0.000059349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107529 RMS 0.000046838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128269 RMS 0.000034436 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.24D-05 DEPred=-1.47D-07 R= 1.53D+02 TightC=F SS= 1.41D+00 RLast= 2.95D-03 DXNew= 2.1213D-01 8.8468D-03 Trust test= 1.53D+02 RLast= 2.95D-03 DXMaxT set to 1.26D-01 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00662 0.00695 0.00770 0.04264 0.06858 Eigenvalues --- 0.07493 0.07651 0.07743 0.07929 0.08093 Eigenvalues --- 0.11906 0.13483 0.14030 0.15627 0.16000 Eigenvalues --- 0.16000 0.16001 0.16941 0.17548 0.18678 Eigenvalues --- 0.21197 0.25043 0.29234 0.36084 0.37014 Eigenvalues --- 0.37229 0.37230 0.37230 0.37233 0.37297 Eigenvalues --- 0.38648 0.43293 0.49992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.08456509D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42517 0.20578 0.16751 0.19198 0.00956 Iteration 1 RMS(Cart)= 0.00053720 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44510 -0.00005 -0.00054 0.00018 -0.00036 3.44474 R2 3.44443 -0.00013 -0.00019 -0.00011 -0.00030 3.44413 R3 3.44419 0.00005 0.00002 0.00004 0.00006 3.44425 R4 2.06274 0.00003 0.00006 0.00000 0.00006 2.06280 R5 2.06279 -0.00001 0.00002 -0.00002 0.00000 2.06279 R6 2.06264 -0.00003 -0.00014 0.00004 -0.00010 2.06253 R7 2.06274 0.00001 0.00004 0.00000 0.00004 2.06278 R8 2.06276 0.00001 0.00004 -0.00001 0.00003 2.06279 R9 2.06240 -0.00001 0.00001 -0.00001 0.00000 2.06240 R10 2.06272 0.00003 0.00006 0.00000 0.00006 2.06278 R11 2.06280 0.00000 0.00003 -0.00001 0.00002 2.06282 R12 2.06244 -0.00007 -0.00008 -0.00002 -0.00009 2.06235 A1 1.79341 -0.00003 -0.00023 0.00004 -0.00019 1.79321 A2 1.79331 0.00001 0.00000 0.00005 0.00005 1.79336 A3 1.79413 -0.00001 -0.00044 0.00017 -0.00027 1.79386 A4 1.87195 -0.00002 -0.00002 -0.00004 -0.00007 1.87189 A5 1.87176 -0.00002 0.00009 -0.00005 0.00004 1.87180 A6 1.93010 -0.00002 -0.00031 0.00012 -0.00019 1.92991 A7 1.91015 0.00000 -0.00023 0.00008 -0.00015 1.91000 A8 1.93885 0.00001 0.00012 -0.00007 0.00005 1.93890 A9 1.93862 0.00004 0.00033 -0.00003 0.00030 1.93892 A10 1.87225 -0.00008 -0.00016 -0.00013 -0.00029 1.87196 A11 1.87148 0.00000 0.00019 -0.00009 0.00010 1.87158 A12 1.92977 -0.00001 0.00001 0.00001 0.00002 1.92979 A13 1.91028 0.00001 -0.00032 0.00010 -0.00022 1.91006 A14 1.93895 0.00004 0.00010 0.00003 0.00013 1.93908 A15 1.93870 0.00004 0.00018 0.00007 0.00024 1.93895 A16 1.87169 0.00000 0.00017 -0.00011 0.00006 1.87176 A17 1.87180 0.00003 0.00012 0.00003 0.00015 1.87195 A18 1.92935 0.00008 0.00021 0.00017 0.00037 1.92972 A19 1.91029 -0.00003 -0.00030 0.00003 -0.00027 1.91002 A20 1.93919 -0.00004 -0.00012 -0.00007 -0.00019 1.93901 A21 1.93908 -0.00004 -0.00007 -0.00005 -0.00012 1.93896 D1 1.18864 0.00001 0.00058 0.00006 0.00064 1.18927 D2 -3.04420 0.00000 0.00034 0.00011 0.00045 -3.04375 D3 -0.92798 0.00002 0.00062 0.00010 0.00073 -0.92725 D4 3.04744 0.00000 0.00003 0.00027 0.00030 3.04774 D5 -1.18540 -0.00001 -0.00020 0.00032 0.00011 -1.18528 D6 0.93082 0.00001 0.00008 0.00031 0.00040 0.93121 D7 3.04617 0.00000 -0.00061 0.00003 -0.00058 3.04559 D8 -1.18651 -0.00003 -0.00097 0.00004 -0.00094 -1.18745 D9 0.92944 0.00001 -0.00063 0.00007 -0.00057 0.92887 D10 1.18800 0.00000 -0.00040 -0.00009 -0.00049 1.18750 D11 -3.04469 -0.00003 -0.00077 -0.00008 -0.00085 -3.04554 D12 -0.92874 0.00001 -0.00043 -0.00005 -0.00048 -0.92921 D13 1.18804 0.00002 -0.00044 0.00001 -0.00043 1.18761 D14 -3.04474 0.00000 -0.00065 0.00001 -0.00064 -3.04538 D15 -0.92839 0.00002 -0.00053 0.00007 -0.00046 -0.92885 D16 3.04629 -0.00001 -0.00082 0.00012 -0.00071 3.04559 D17 -1.18649 -0.00003 -0.00103 0.00012 -0.00091 -1.18741 D18 0.92987 -0.00001 -0.00091 0.00017 -0.00074 0.92913 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-9.609874D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8231 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.8227 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 102.7548 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.749 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7959 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2551 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.244 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5863 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4436 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0881 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0747 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2719 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 107.228 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5678 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4508 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0936 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0795 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.24 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.246 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5434 -DE/DX = 0.0001 ! ! A19 A(11,10,12) 109.4517 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.1076 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.1013 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.104 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.4197 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.1695 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.6054 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -67.9183 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.3319 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.5326 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -67.9822 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.2528 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.0671 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.4477 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2127 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.0699 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.451 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.1925 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.5398 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -67.9811 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.2774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454054 -0.219504 0.000759 2 6 0 0.332046 0.602376 -1.424069 3 1 0 -0.019353 0.095437 -2.324640 4 1 0 -0.013629 1.637750 -1.431585 5 1 0 1.419457 0.552211 -1.344125 6 6 0 0.329515 -1.865195 -0.001321 7 1 0 -0.018951 -2.391190 0.889406 8 1 0 -0.020480 -2.388783 -0.892879 9 1 0 1.416913 -1.772106 -0.002280 10 6 0 0.334741 0.601352 1.424069 11 1 0 -0.013076 1.635945 1.434412 12 1 0 -0.012763 0.091999 2.324824 13 1 0 1.421816 0.552983 1.339938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823068 0.000000 3 H 2.386553 1.091556 0.000000 4 H 2.386415 1.091580 1.782220 0.000000 5 H 2.431934 1.091499 1.800063 1.799939 0.000000 6 C 1.822713 2.848355 3.060000 3.799214 2.972364 7 H 2.386467 3.799579 4.063669 4.649665 3.965008 8 H 2.385864 3.058344 2.867279 4.062415 3.305523 9 H 2.431275 2.972640 3.308162 3.964402 2.683841 10 C 1.822584 2.848140 3.799230 3.057817 2.973537 11 H 2.385899 3.059132 4.062471 2.865997 3.308609 12 H 2.386011 3.799155 4.649469 4.062013 3.965379 13 H 2.430849 2.971494 3.964272 3.304325 2.684064 6 7 8 9 10 6 C 0.000000 7 H 1.091556 0.000000 8 H 1.091566 1.782287 0.000000 9 H 1.091375 1.800020 1.799876 0.000000 10 C 2.848793 3.060436 3.799387 2.973024 0.000000 11 H 3.799563 4.063851 4.649169 3.965320 1.091543 12 H 3.059202 2.868221 4.062998 3.306702 1.091585 13 H 2.973161 3.308617 3.964805 2.684700 1.091398 11 12 13 11 H 0.000000 12 H 1.782303 0.000000 13 H 1.800180 1.800146 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000065 0.000446 -0.520866 2 6 0 0.364396 -1.603643 0.265036 3 1 0 -0.387127 -2.313789 -0.084822 4 1 0 1.350483 -1.917539 -0.082311 5 1 0 0.342097 -1.512122 1.352464 6 6 0 -1.571151 0.486041 0.265372 7 1 0 -1.810390 1.492486 -0.082952 8 1 0 -2.335906 -0.210565 -0.083063 9 1 0 -1.480582 0.457864 1.352617 10 6 0 1.206880 1.117042 0.265462 11 1 0 2.197505 0.820433 -0.084040 12 1 0 0.986508 2.128135 -0.081935 13 1 0 1.137706 1.051315 1.352681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072740 5.9049517 3.6649123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16705 -10.41829 -10.41827 -10.41826 -8.22558 Alpha occ. eigenvalues -- -6.18818 -6.18818 -6.18207 -1.06899 -0.92095 Alpha occ. eigenvalues -- -0.92087 -0.81206 -0.66846 -0.66215 -0.66213 Alpha occ. eigenvalues -- -0.62222 -0.62216 -0.60272 -0.58064 -0.58058 Alpha occ. eigenvalues -- -0.51505 Alpha virt. eigenvalues -- -0.17631 -0.17615 -0.13436 -0.09936 -0.05808 Alpha virt. eigenvalues -- -0.05805 -0.05748 -0.02780 -0.02774 -0.00501 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16091 0.17618 0.17620 Alpha virt. eigenvalues -- 0.23364 0.23367 0.25260 0.37264 0.39645 Alpha virt. eigenvalues -- 0.39651 0.45535 0.48782 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58582 0.59308 0.59319 0.65039 0.65042 Alpha virt. eigenvalues -- 0.65517 0.66944 0.71060 0.71062 0.71725 Alpha virt. eigenvalues -- 0.71730 0.71843 0.80379 0.80390 1.09284 Alpha virt. eigenvalues -- 1.10771 1.10799 1.21614 1.24088 1.24092 Alpha virt. eigenvalues -- 1.31727 1.31737 1.39917 1.74932 1.81891 Alpha virt. eigenvalues -- 1.81903 1.82550 1.82577 1.84375 1.84388 Alpha virt. eigenvalues -- 1.87302 1.87310 1.89733 1.91294 1.91317 Alpha virt. eigenvalues -- 2.14992 2.14997 2.15224 2.15331 2.16389 Alpha virt. eigenvalues -- 2.16391 2.38452 2.42210 2.42233 2.59527 Alpha virt. eigenvalues -- 2.59529 2.62129 2.63306 2.63881 2.63887 Alpha virt. eigenvalues -- 2.93730 2.99004 2.99016 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20251 3.21847 3.22605 3.22611 3.70233 Alpha virt. eigenvalues -- 4.20632 4.23986 4.23989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971568 0.250657 -0.030577 -0.030577 -0.032173 0.250549 2 C 0.250657 5.162874 0.381883 0.381881 0.376128 -0.030063 3 H -0.030577 0.381883 0.462049 -0.014788 -0.018463 -0.000566 4 H -0.030577 0.381881 -0.014788 0.462120 -0.018467 0.002096 5 H -0.032173 0.376128 -0.018463 -0.018467 0.492225 -0.004095 6 C 0.250549 -0.030063 -0.000566 0.002096 -0.004095 5.162778 7 H -0.030570 0.002096 0.000000 -0.000052 0.000005 0.381890 8 H -0.030610 -0.000572 0.001492 0.000001 -0.000283 0.381905 9 H -0.032202 -0.004098 -0.000282 0.000005 0.004016 0.376165 10 C 0.250530 -0.030092 0.002097 -0.000573 -0.004085 -0.030054 11 H -0.030606 -0.000573 0.000001 0.001497 -0.000282 0.002097 12 H -0.030592 0.002098 -0.000052 0.000001 0.000005 -0.000573 13 H -0.032232 -0.004100 0.000005 -0.000284 0.004015 -0.004091 7 8 9 10 11 12 1 S -0.030570 -0.030610 -0.032202 0.250530 -0.030606 -0.030592 2 C 0.002096 -0.000572 -0.004098 -0.030092 -0.000573 0.002098 3 H 0.000000 0.001492 -0.000282 0.002097 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000573 0.001497 0.000001 5 H 0.000005 -0.000283 0.004016 -0.004085 -0.000282 0.000005 6 C 0.381890 0.381905 0.376165 -0.030054 0.002097 -0.000573 7 H 0.462033 -0.014783 -0.018458 -0.000570 0.000000 0.001491 8 H -0.014783 0.462110 -0.018464 0.002097 -0.000052 0.000001 9 H -0.018458 -0.018464 0.492246 -0.004090 0.000005 -0.000283 10 C -0.000570 0.002097 -0.004090 5.162810 0.381915 0.381893 11 H 0.000000 -0.000052 0.000005 0.381915 0.462029 -0.014782 12 H 0.001491 0.000001 -0.000283 0.381893 -0.014782 0.462070 13 H -0.000282 0.000005 0.004012 0.376167 -0.018448 -0.018445 13 1 S -0.032232 2 C -0.004100 3 H 0.000005 4 H -0.000284 5 H 0.004015 6 C -0.004091 7 H -0.000282 8 H 0.000005 9 H 0.004012 10 C 0.376167 11 H -0.018448 12 H -0.018445 13 H 0.492255 Mulliken charges: 1 1 S 0.556836 2 C -0.488118 3 H 0.217201 4 H 0.217139 5 H 0.201453 6 C -0.488038 7 H 0.217199 8 H 0.217155 9 H 0.201427 10 C -0.488045 11 H 0.217199 12 H 0.217169 13 H 0.201422 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556836 2 C 0.147674 6 C 0.147743 10 C 0.147746 Electronic spatial extent (au): = 414.0529 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.9657 Tot= 0.9657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8849 YY= -22.8877 ZZ= -30.6386 XY= -0.0009 XZ= -0.0007 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5855 YY= 2.5827 ZZ= -5.1682 XY= -0.0009 XZ= -0.0007 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8665 YYY= -2.3586 ZZZ= 5.4662 XYY= 1.8649 XXY= 2.3621 XXZ= -0.7835 XZZ= -0.0017 YZZ= -0.0054 YYZ= -0.7821 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.3158 YYYY= -194.2220 ZZZZ= -76.3574 XXXY= -0.0117 XXXZ= -1.6162 YYYX= -0.0038 YYYZ= -2.0191 ZZZX= -0.0030 ZZZY= -0.0084 XXYY= -64.7595 XXZZ= -50.5272 YYZZ= -50.5148 XXYZ= 2.0208 YYXZ= 1.6129 ZZXY= 0.0029 N-N= 1.859236073572D+02 E-N=-1.583471621663D+03 KE= 5.151288802850D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\26- Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\SMe3 Optimisatio n\\1,1\S,-0.4540539325,-0.2195042106,0.0007594475\C,0.3320458239,0.602 3755752,-1.4240694363\H,-0.0193534837,0.0954370814,-2.3246396598\H,-0. 0136293751,1.6377495057,-1.4315852403\H,1.4194571648,0.5522105484,-1.3 441247457\C,0.3295152546,-1.8651952238,-0.0013211418\H,-0.0189510566,- 2.3911900287,0.889406137\H,-0.0204796422,-2.3887831639,-0.8928789738\H ,1.4169125049,-1.7721064978,-0.002280132\C,0.3347412522,0.6013519583,1 .4240693477\H,-0.013075504,1.6359451245,1.4344115896\H,-0.0127634007,0 .091999394,2.3248238679\H,1.4218163843,0.5529828974,1.33993843\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-517.6832816\RMSD=7.434e-09\RMSF=4.684 e-05\Dipole=0.379934,-0.0005598,-0.0003854\Quadrupole=-3.8424298,1.922 4673,1.9199625,0.0089868,0.0038943,0.0000047\PG=C01 [X(C3H9S1)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 3 minutes 31.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 19:59:23 2014.