Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86471/Gau-14676.inp" -scrdir="/home/scan-user-1/run/86471/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14677. 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.6345771.cx1b/rwf ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=18962804. 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) = -517.671464343 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 -- -89.16075 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18414 -6.18414 -6.17655 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93499 -0.81345 -0.67245 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62485 -0.61194 -0.59725 -0.59724 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 -- -0.00344 0.01680 0.16892 0.17857 0.17858 Alpha virt. eigenvalues -- 0.22423 0.23151 0.23153 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48397 0.48408 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60120 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 0.82731 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 1.86617 1.86868 Alpha virt. eigenvalues -- 1.90948 1.90950 1.94004 1.94025 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 2.67895 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 3.71347 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959834 0.261879 -0.028459 -0.028457 -0.038582 0.261881 2 C 0.261879 5.142916 0.386608 0.386608 0.376293 -0.028369 3 H -0.028459 0.386608 0.450688 -0.013465 -0.020655 -0.000475 4 H -0.028457 0.386608 -0.013465 0.450684 -0.020658 0.001972 5 H -0.038582 0.376293 -0.020655 -0.020658 0.504016 -0.003580 6 C 0.261881 -0.028369 -0.000475 0.001972 -0.003580 5.142914 7 H -0.028443 0.001972 0.000019 -0.000041 -0.000046 0.386592 8 H -0.028472 -0.000472 0.001396 0.000019 -0.000382 0.386623 9 H -0.038585 -0.003586 -0.000383 -0.000046 0.003432 0.376295 10 C 0.261886 -0.028369 0.001972 -0.000478 -0.003579 -0.028370 11 H -0.028458 -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 -0.038589 -0.003578 -0.000046 -0.000382 0.003426 -0.003576 7 8 9 10 11 12 1 S -0.028443 -0.028472 -0.038585 0.261886 -0.028458 -0.028455 2 C 0.001972 -0.000472 -0.003586 -0.028369 -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 0.003432 -0.003579 -0.000382 -0.000046 6 C 0.386592 0.386623 0.376295 -0.028370 0.001972 -0.000480 7 H 0.450701 -0.013465 -0.020641 -0.000483 0.000019 0.001401 8 H -0.013465 0.450673 -0.020672 0.001972 -0.000041 0.000019 9 H -0.020641 -0.020672 0.504021 -0.003570 -0.000046 -0.000381 10 C -0.000483 0.001972 -0.003570 5.142905 0.386607 0.386607 11 H 0.000019 -0.000041 -0.000046 0.386607 0.450691 -0.013465 12 H 0.001401 0.000019 -0.000381 0.386607 -0.013465 0.450686 13 H -0.000382 -0.000046 0.003419 0.376297 -0.020656 -0.020658 13 1 S -0.038589 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 -0.020656 12 H -0.020658 13 H 0.504028 Mulliken charges: 1 1 S 0.541021 2 C -0.493397 3 H 0.222824 4 H 0.222827 5 H 0.200743 6 C -0.493398 7 H 0.222797 8 H 0.222850 9 H 0.200745 10 C -0.493397 11 H 0.222819 12 H 0.222822 13 H 0.200744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541021 2 C 0.152998 6 C 0.152993 10 C 0.152989 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0387 Y= 0.0000 Z= 0.0010 Tot= 1.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3564 YY= -21.8651 ZZ= -21.8651 XY= 0.0000 XZ= 0.0083 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3275 YY= 3.1637 ZZ= 3.1638 XY= 0.0000 XZ= 0.0083 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5094 YYY= 4.0309 ZZZ= 0.0098 XYY= 0.9964 XXY= -0.0001 XXZ= 0.0028 XZZ= 0.9964 YZZ= -4.0308 YYZ= -0.0090 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6327 YYYY= -194.6707 ZZZZ= -194.6704 XXXY= 0.0001 XXXZ= -0.0710 YYYX= -2.3573 YYYZ= 0.0005 ZZZX= -0.0485 ZZZY= 0.0041 XXYY= -49.0151 XXZZ= -49.0153 YYZZ= -64.8901 XXYZ= -0.0029 YYXZ= -0.0192 ZZXY= 2.3573 N-N= 1.881663192940D+02 E-N=-1.588157577033D+03 KE= 5.154979434980D+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 -0.057555225 0.000090179 0.000064944 2 6 0.019303336 -0.002682733 0.004566994 3 1 -0.008569223 -0.009472823 -0.009849532 4 1 -0.008526866 0.013285835 0.003310146 5 1 0.016975177 0.001718877 -0.003029575 6 6 0.019309820 0.005264726 -0.000041353 7 1 -0.008517874 -0.003772487 0.013168661 8 1 -0.008590097 -0.003764521 -0.013123265 9 1 0.016970898 -0.003514288 -0.000036748 10 6 0.019304602 -0.002677197 -0.004605212 11 1 -0.008527495 0.013292795 -0.003280447 12 1 -0.008556842 -0.009482249 0.009850582 13 1 0.016979790 0.001713886 0.003004806 ------------------------------------------------------------------- Cartesian Forces: Max 0.057555225 RMS 0.013375193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016977032 RMS 0.008530291 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=-1.91328908D-02 EMin= 6.34863050D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04505656 RMS(Int)= 0.00473304 Iteration 2 RMS(Cart)= 0.00762168 RMS(Int)= 0.00260538 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00260532 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03984 0.03984 3.40355 R2 3.36371 0.01182 0.00000 0.03984 0.03984 3.40355 R3 3.36371 0.01183 0.00000 0.03985 0.03985 3.40357 R4 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R5 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R6 2.02201 0.01697 0.00000 0.04337 0.04337 2.06537 R7 2.02201 0.01537 0.00000 0.03926 0.03926 2.06127 R8 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R9 2.02201 0.01698 0.00000 0.04337 0.04337 2.06538 R10 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R11 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R12 2.02201 0.01697 0.00000 0.04336 0.04336 2.06537 A1 1.91063 -0.00362 0.00000 -0.07252 -0.08197 1.82866 A2 1.91063 -0.00362 0.00000 -0.07252 -0.08198 1.82865 A3 1.91063 -0.00361 0.00000 -0.07249 -0.08195 1.82868 A4 1.91063 -0.00712 0.00000 -0.04353 -0.04415 1.86649 A5 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86646 A6 1.91063 0.00831 0.00000 0.05402 0.05439 1.96502 A7 1.91063 0.00338 0.00000 0.00366 0.00175 1.91239 A8 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 A9 1.91063 0.00127 0.00000 0.01470 0.01508 1.92571 A10 1.91063 -0.00712 0.00000 -0.04353 -0.04415 1.86648 A11 1.91063 -0.00713 0.00000 -0.04358 -0.04420 1.86643 A12 1.91063 0.00832 0.00000 0.05405 0.05442 1.96505 A13 1.91063 0.00338 0.00000 0.00368 0.00177 1.91240 A14 1.91063 0.00127 0.00000 0.01466 0.01503 1.92567 A15 1.91063 0.00127 0.00000 0.01472 0.01510 1.92573 A16 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86646 A17 1.91063 -0.00712 0.00000 -0.04354 -0.04417 1.86647 A18 1.91063 0.00832 0.00000 0.05405 0.05442 1.96505 A19 1.91063 0.00338 0.00000 0.00366 0.00175 1.91238 A20 1.91063 0.00127 0.00000 0.01468 0.01506 1.92569 A21 1.91063 0.00127 0.00000 0.01471 0.01508 1.92571 D1 1.04700 0.00672 0.00000 0.11321 0.11054 1.15754 D2 3.14140 0.00214 0.00000 0.06437 0.06364 -3.07815 D3 -1.04739 0.00443 0.00000 0.08878 0.08708 -0.96031 D4 3.14140 -0.00214 0.00000 -0.06439 -0.06367 3.07773 D5 -1.04739 -0.00672 0.00000 -0.11324 -0.11056 -1.15795 D6 1.04700 -0.00443 0.00000 -0.08882 -0.08712 0.95988 D7 3.13965 -0.00213 0.00000 -0.06424 -0.06352 3.07614 D8 -1.04914 -0.00671 0.00000 -0.11308 -0.11041 -1.15954 D9 1.04526 -0.00442 0.00000 -0.08864 -0.08694 0.95832 D10 1.04526 0.00672 0.00000 0.11338 0.11071 1.15597 D11 3.13965 0.00214 0.00000 0.06454 0.06382 -3.07972 D12 -1.04914 0.00443 0.00000 0.08899 0.08729 -0.96185 D13 1.04703 0.00672 0.00000 0.11326 0.11058 1.15761 D14 3.14142 0.00214 0.00000 0.06440 0.06368 -3.07809 D15 -1.04737 0.00443 0.00000 0.08885 0.08715 -0.96022 D16 3.14142 -0.00214 0.00000 -0.06436 -0.06364 3.07779 D17 -1.04737 -0.00672 0.00000 -0.11322 -0.11054 -1.15791 D18 1.04703 -0.00443 0.00000 -0.08877 -0.08707 0.95995 Item Value Threshold Converged? Maximum Force 0.016977 0.000002 NO RMS Force 0.008530 0.000001 NO Maximum Displacement 0.234669 0.000006 NO RMS Displacement 0.050486 0.000004 NO Predicted change in Energy=-1.092932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.392474 -0.219323 0.000123 2 6 0 0.335382 0.604177 -1.426753 3 1 0 -0.034113 0.088486 -2.314066 4 1 0 -0.031168 1.631506 -1.422002 5 1 0 1.428069 0.590690 -1.407037 6 6 0 0.332759 -1.867939 -0.001648 7 1 0 -0.033771 -2.377376 0.890494 8 1 0 -0.038389 -2.377439 -0.891839 9 1 0 1.425485 -1.845892 -0.004439 10 6 0 0.338043 0.602328 1.426713 11 1 0 -0.028236 1.629760 1.423777 12 1 0 -0.030096 0.085704 2.314046 13 1 0 1.430691 0.588590 1.405141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801083 0.000000 3 H 2.361914 1.090774 0.000000 4 H 2.361895 1.090773 1.782329 0.000000 5 H 2.439384 1.092948 1.792453 1.792455 0.000000 6 C 1.801083 2.853469 3.051143 3.794201 3.036391 7 H 2.361911 3.794148 4.043474 4.628043 4.028032 8 H 2.361872 3.052191 2.846671 4.043855 3.350480 9 H 2.439410 3.035480 3.347629 4.027855 2.811444 10 C 1.801090 2.853468 3.794202 3.051345 3.036187 11 H 2.361899 3.051157 4.043147 2.845782 3.348731 12 H 2.361906 3.794201 4.628115 4.043211 4.028363 13 H 2.439412 3.036375 4.028432 3.349246 2.812180 6 7 8 9 10 6 C 0.000000 7 H 1.090775 0.000000 8 H 1.090771 1.782339 0.000000 9 H 1.092951 1.792431 1.792470 0.000000 10 C 2.853500 3.050313 3.794259 3.037187 0.000000 11 H 3.794213 4.042470 4.628156 4.029053 1.090773 12 H 3.051364 2.844868 4.042876 3.350396 1.090773 13 H 3.036288 3.347605 4.028851 2.813120 1.092947 11 12 13 11 H 0.000000 12 H 1.782327 0.000000 13 H 1.792443 1.792456 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 -0.000006 0.000004 -0.481917 2 6 0 0.114987 -1.643433 0.245951 3 1 0 -0.738516 -2.214409 -0.121891 4 1 0 1.039475 -2.090131 -0.122247 5 1 0 0.113541 -1.619650 1.338639 6 6 0 -1.480764 0.722124 0.245956 7 1 0 -1.547603 1.747290 -0.120590 8 1 0 -2.329972 0.145846 -0.123546 9 1 0 -1.460161 0.710088 1.338647 10 6 0 1.365777 0.921290 0.245954 11 1 0 2.286984 0.467640 -0.121967 12 1 0 1.290367 1.945288 -0.122185 13 1 0 1.345983 0.908085 1.338642 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9958455 5.9957265 3.6455494 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 186.9346993916 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= 0.600045 0.374356 -0.599504 -0.374698 Ang= 106.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=18962804. 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) = -517.682324838 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.010183371 0.000019532 0.000011004 2 6 0.005639911 0.002610403 -0.004529601 3 1 -0.000815102 0.000356845 -0.000875138 4 1 -0.000813807 0.000582003 -0.000746308 5 1 -0.000619003 -0.001047967 0.001809331 6 6 0.005632568 -0.005235803 -0.000009768 7 1 -0.000820981 -0.000936498 0.000129366 8 1 -0.000811347 -0.000933746 -0.000130135 9 1 -0.000618697 0.002085998 0.000009486 10 6 0.005652073 0.002600119 0.004520647 11 1 -0.000813010 0.000582118 0.000745511 12 1 -0.000813055 0.000355512 0.000876142 13 1 -0.000616180 -0.001038516 -0.001810538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010183371 RMS 0.002795100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005958482 RMS 0.001875002 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= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3581D+00 Trust test= 9.94D-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 0.07972 Eigenvalues --- 0.14276 0.14277 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17990 0.25674 0.27758 0.27758 0.37020 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38503 RFO step: Lambda=-1.08687159D-03 EMin= 6.34862743D-03 Quartic linear search produced a step of 0.10801. Iteration 1 RMS(Cart)= 0.02905996 RMS(Int)= 0.00088161 Iteration 2 RMS(Cart)= 0.00111953 RMS(Int)= 0.00055446 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00055446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40355 0.00595 0.00430 0.02102 0.02533 3.42888 R2 3.40355 0.00596 0.00430 0.02104 0.02535 3.42890 R3 3.40357 0.00595 0.00430 0.02102 0.02533 3.42890 R4 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R5 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R6 2.06537 -0.00057 0.00468 -0.00429 0.00039 2.06576 R7 2.06127 0.00082 0.00424 0.00006 0.00430 2.06556 R8 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R9 2.06538 -0.00058 0.00468 -0.00430 0.00039 2.06576 R10 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R11 2.06126 0.00082 0.00424 0.00006 0.00430 2.06556 R12 2.06537 -0.00057 0.00468 -0.00428 0.00041 2.06578 A1 1.82866 -0.00109 -0.00885 -0.01775 -0.02865 1.80001 A2 1.82865 -0.00110 -0.00885 -0.01782 -0.02872 1.79994 A3 1.82868 -0.00110 -0.00885 -0.01781 -0.02870 1.79998 A4 1.86649 0.00088 -0.00477 0.00898 0.00415 1.87063 A5 1.86646 0.00088 -0.00477 0.00900 0.00417 1.87063 A6 1.96502 -0.00322 0.00587 -0.02569 -0.01977 1.94525 A7 1.91239 -0.00085 0.00019 -0.00595 -0.00597 1.90642 A8 1.92570 0.00115 0.00163 0.00689 0.00856 1.93427 A9 1.92571 0.00115 0.00163 0.00691 0.00858 1.93429 A10 1.86648 0.00088 -0.00477 0.00898 0.00415 1.87063 A11 1.86643 0.00088 -0.00477 0.00901 0.00417 1.87060 A12 1.96505 -0.00321 0.00588 -0.02565 -0.01972 1.94533 A13 1.91240 -0.00085 0.00019 -0.00595 -0.00597 1.90644 A14 1.92567 0.00114 0.00162 0.00687 0.00854 1.93421 A15 1.92573 0.00114 0.00163 0.00688 0.00855 1.93429 A16 1.86646 0.00087 -0.00477 0.00897 0.00413 1.87059 A17 1.86647 0.00088 -0.00477 0.00899 0.00415 1.87062 A18 1.96505 -0.00321 0.00588 -0.02566 -0.01974 1.94531 A19 1.91238 -0.00085 0.00019 -0.00593 -0.00595 1.90643 A20 1.92569 0.00115 0.00163 0.00687 0.00855 1.93424 A21 1.92571 0.00115 0.00163 0.00691 0.00858 1.93430 D1 1.15754 0.00107 0.01194 0.01551 0.02694 1.18448 D2 -3.07815 0.00096 0.00687 0.01761 0.02419 -3.05395 D3 -0.96031 0.00102 0.00941 0.01658 0.02559 -0.93472 D4 3.07773 -0.00097 -0.00688 -0.01750 -0.02409 3.05365 D5 -1.15795 -0.00107 -0.01194 -0.01540 -0.02683 -1.18479 D6 0.95988 -0.00102 -0.00941 -0.01643 -0.02544 0.93445 D7 3.07614 -0.00096 -0.00686 -0.01669 -0.02326 3.05287 D8 -1.15954 -0.00107 -0.01193 -0.01459 -0.02600 -1.18555 D9 0.95832 -0.00101 -0.00939 -0.01563 -0.02462 0.93370 D10 1.15597 0.00108 0.01196 0.01632 0.02777 1.18374 D11 -3.07972 0.00097 0.00689 0.01843 0.02503 -3.05468 D12 -0.96185 0.00103 0.00943 0.01739 0.02642 -0.93543 D13 1.15761 0.00107 0.01194 0.01569 0.02713 1.18474 D14 -3.07809 0.00096 0.00688 0.01780 0.02438 -3.05370 D15 -0.96022 0.00102 0.00941 0.01677 0.02578 -0.93444 D16 3.07779 -0.00096 -0.00687 -0.01727 -0.02386 3.05393 D17 -1.15791 -0.00107 -0.01194 -0.01517 -0.02660 -1.18451 D18 0.95995 -0.00101 -0.00940 -0.01619 -0.02520 0.93475 Item Value Threshold Converged? Maximum Force 0.005958 0.000002 NO RMS Force 0.001875 0.000001 NO Maximum Displacement 0.103143 0.000006 NO RMS Displacement 0.029665 0.000004 NO Predicted change in Energy=-6.770555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.440584 -0.219240 0.000213 2 6 0 0.333142 0.601039 -1.421351 3 1 0 -0.023192 0.092434 -2.320854 4 1 0 -0.020083 1.635413 -1.428822 5 1 0 1.423910 0.563255 -1.359829 6 6 0 0.330590 -1.861703 -0.001565 7 1 0 -0.023385 -2.385524 0.890102 8 1 0 -0.026637 -2.385092 -0.892183 9 1 0 1.421475 -1.791311 -0.003488 10 6 0 0.336015 0.599252 1.421252 11 1 0 -0.017182 1.633621 1.430677 12 1 0 -0.018557 0.089543 2.320825 13 1 0 1.426669 0.561587 1.357533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814484 0.000000 3 H 2.378804 1.093050 0.000000 4 H 2.378801 1.093048 1.782277 0.000000 5 H 2.436872 1.093155 1.799818 1.799833 0.000000 6 C 1.814497 2.842692 3.053345 3.793396 2.986746 7 H 2.378812 3.793347 4.055924 4.641697 3.981475 8 H 2.378790 3.053922 2.859939 4.056166 3.318965 9 H 2.436942 2.986325 3.317490 3.981470 2.717286 10 C 1.814494 2.842606 3.793317 3.053418 2.986507 11 H 2.378779 3.053362 4.055771 2.859501 3.318034 12 H 2.378801 3.793310 4.641682 4.055806 3.981497 13 H 2.436933 2.986563 3.981549 3.318127 2.717364 6 7 8 9 10 6 C 0.000000 7 H 1.093049 0.000000 8 H 1.093045 1.782288 0.000000 9 H 1.093155 1.799781 1.799828 0.000000 10 C 2.842663 3.052896 3.793390 2.987122 0.000000 11 H 3.793356 4.055340 4.641748 3.982049 1.093049 12 H 3.053319 2.858837 4.055528 3.318695 1.093048 13 H 2.986783 3.317621 3.981989 2.718186 1.093163 11 12 13 11 H 0.000000 12 H 1.782285 0.000000 13 H 1.799809 1.799843 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 -0.000013 -0.000017 -0.512495 2 6 0 1.075630 -1.239582 0.261342 3 1 0 0.746007 -2.219566 -0.093252 4 1 0 2.092219 -1.051564 -0.093554 5 1 0 1.028411 -1.184901 1.352107 6 6 0 -1.611358 -0.311686 0.261344 7 1 0 -2.295002 0.464233 -0.092685 8 1 0 -1.957182 -1.285746 -0.094128 9 1 0 -1.540346 -0.298825 1.352115 10 6 0 0.535751 1.551285 0.261330 11 1 0 1.549136 1.755891 -0.093554 12 1 0 -0.135534 2.337637 -0.093328 13 1 0 0.512358 1.483011 1.352108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9412422 5.9409114 3.6736910 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 186.3310822088 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= 0.948471 0.000023 -0.000010 -0.316863 Ang= 36.95 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=18962804. 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) = -517.683154947 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001582241 0.000030015 0.000027379 2 6 0.001203084 0.001864011 -0.003243456 3 1 0.000226969 0.000479429 0.000621574 4 1 0.000225526 -0.000777724 -0.000103054 5 1 -0.001126362 -0.000496975 0.000850872 6 6 0.001198568 -0.003748902 -0.000007886 7 1 0.000218604 0.000298417 -0.000728049 8 1 0.000229314 0.000297716 0.000723636 9 1 -0.001121029 0.000991065 -0.000000002 10 6 0.001214479 0.001860130 0.003231442 11 1 0.000224741 -0.000778774 0.000105254 12 1 0.000226738 0.000479640 -0.000621800 13 1 -0.001138392 -0.000498050 -0.000855912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003748902 RMS 0.001235920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183307 RMS 0.000803790 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= -8.30D-04 DEPred=-6.77D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0320D-01 Trust test= 1.23D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04286 0.07336 Eigenvalues --- 0.07336 0.07337 0.07894 0.07894 0.08125 Eigenvalues --- 0.13713 0.13714 0.14653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16762 0.23604 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.40327 RFO step: Lambda=-9.33817636D-05 EMin= 6.34854461D-03 Quartic linear search produced a step of 0.32723. Iteration 1 RMS(Cart)= 0.01103683 RMS(Int)= 0.00014783 Iteration 2 RMS(Cart)= 0.00011451 RMS(Int)= 0.00010217 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42888 0.00218 0.00829 0.00423 0.01251 3.44139 R2 3.42890 0.00218 0.00829 0.00425 0.01254 3.44144 R3 3.42890 0.00216 0.00829 0.00414 0.01243 3.44132 R4 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R5 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R6 2.06576 -0.00106 0.00013 -0.00264 -0.00252 2.06325 R7 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R8 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R9 2.06576 -0.00105 0.00013 -0.00262 -0.00250 2.06327 R10 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R11 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R12 2.06578 -0.00107 0.00013 -0.00269 -0.00255 2.06323 A1 1.80001 -0.00013 -0.00937 0.00257 -0.00718 1.79283 A2 1.79994 -0.00010 -0.00940 0.00289 -0.00689 1.79305 A3 1.79998 -0.00011 -0.00939 0.00273 -0.00704 1.79294 A4 1.87063 0.00038 0.00136 0.00107 0.00242 1.87305 A5 1.87063 0.00037 0.00136 0.00107 0.00243 1.87306 A6 1.94525 -0.00169 -0.00647 -0.00747 -0.01394 1.93131 A7 1.90642 -0.00008 -0.00195 0.00276 0.00080 1.90722 A8 1.93427 0.00051 0.00280 0.00132 0.00411 1.93838 A9 1.93429 0.00051 0.00281 0.00138 0.00419 1.93848 A10 1.87063 0.00037 0.00136 0.00107 0.00242 1.87305 A11 1.87060 0.00038 0.00136 0.00111 0.00247 1.87307 A12 1.94533 -0.00169 -0.00645 -0.00755 -0.01400 1.93132 A13 1.90644 -0.00008 -0.00195 0.00276 0.00079 1.90723 A14 1.93421 0.00051 0.00279 0.00140 0.00419 1.93840 A15 1.93429 0.00051 0.00280 0.00134 0.00413 1.93842 A16 1.87059 0.00038 0.00135 0.00109 0.00244 1.87303 A17 1.87062 0.00038 0.00136 0.00107 0.00242 1.87304 A18 1.94531 -0.00170 -0.00646 -0.00755 -0.01402 1.93130 A19 1.90643 -0.00008 -0.00195 0.00274 0.00079 1.90722 A20 1.93424 0.00051 0.00280 0.00142 0.00421 1.93845 A21 1.93430 0.00051 0.00281 0.00135 0.00416 1.93845 D1 1.18448 -0.00005 0.00881 -0.00419 0.00455 1.18903 D2 -3.05395 0.00024 0.00792 0.00010 0.00794 -3.04601 D3 -0.93472 0.00010 0.00837 -0.00200 0.00629 -0.92843 D4 3.05365 -0.00024 -0.00788 0.00046 -0.00735 3.04630 D5 -1.18479 0.00005 -0.00878 0.00475 -0.00395 -1.18873 D6 0.93445 -0.00009 -0.00832 0.00265 -0.00560 0.92885 D7 3.05287 -0.00023 -0.00761 0.00036 -0.00718 3.04570 D8 -1.18555 0.00006 -0.00851 0.00467 -0.00376 -1.18931 D9 0.93370 -0.00009 -0.00806 0.00249 -0.00549 0.92821 D10 1.18374 -0.00005 0.00909 -0.00441 0.00460 1.18834 D11 -3.05468 0.00024 0.00819 -0.00010 0.00802 -3.04667 D12 -0.93543 0.00009 0.00864 -0.00228 0.00629 -0.92914 D13 1.18474 -0.00004 0.00888 -0.00461 0.00419 1.18893 D14 -3.05370 0.00025 0.00798 -0.00033 0.00758 -3.04612 D15 -0.93444 0.00010 0.00844 -0.00252 0.00584 -0.92859 D16 3.05393 -0.00025 -0.00781 -0.00008 -0.00781 3.04612 D17 -1.18451 0.00004 -0.00870 0.00420 -0.00442 -1.18893 D18 0.93475 -0.00011 -0.00825 0.00201 -0.00616 0.92860 Item Value Threshold Converged? Maximum Force 0.002183 0.000002 NO RMS Force 0.000804 0.000001 NO Maximum Displacement 0.038477 0.000006 NO RMS Displacement 0.011065 0.000004 NO Predicted change in Energy=-1.020764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454314 -0.219137 0.000323 2 6 0 0.331864 0.601629 -1.422594 3 1 0 -0.018621 0.095057 -2.324555 4 1 0 -0.014889 1.637312 -1.432905 5 1 0 1.419662 0.552735 -1.342699 6 6 0 0.329467 -1.862978 -0.001567 7 1 0 -0.018573 -2.390141 0.889474 8 1 0 -0.021250 -2.389395 -0.891994 9 1 0 1.417415 -1.770950 -0.003152 10 6 0 0.334797 0.599962 1.422531 11 1 0 -0.012107 1.635575 1.434852 12 1 0 -0.013683 0.092223 2.324609 13 1 0 1.422415 0.551381 1.340187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821105 0.000000 3 H 2.386127 1.092240 0.000000 4 H 2.386135 1.092238 1.781461 0.000000 5 H 2.431313 1.091824 1.800602 1.800662 0.000000 6 C 1.821134 2.844927 3.057996 3.797280 2.970325 7 H 2.386151 3.797256 4.062781 4.649068 3.963791 8 H 2.386168 3.058178 2.867881 4.062880 3.306886 9 H 2.431359 2.970247 3.306523 3.963828 2.682145 10 C 1.821069 2.845126 3.797431 3.058086 2.970801 11 H 2.386079 3.058162 4.062804 2.867759 3.307159 12 H 2.386085 3.797423 4.649167 4.062783 3.964303 13 H 2.431264 2.970653 3.964234 3.306830 2.682888 6 7 8 9 10 6 C 0.000000 7 H 1.092240 0.000000 8 H 1.092236 1.781471 0.000000 9 H 1.091835 1.800623 1.800632 0.000000 10 C 2.845023 3.057734 3.797375 2.970834 0.000000 11 H 3.797347 4.062495 4.649159 3.964316 1.092240 12 H 3.058048 2.867362 4.062637 3.307254 1.092237 13 H 2.970516 3.306379 3.964211 2.682872 1.091812 11 12 13 11 H 0.000000 12 H 1.781461 0.000000 13 H 1.800637 1.800637 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 0.000063 -0.000066 -0.521015 2 6 0 -1.190024 -1.132214 0.265342 3 1 0 -2.186003 -0.850509 -0.083449 4 1 0 -0.957981 -2.141076 -0.082994 5 1 0 -1.122337 -1.067339 1.353132 6 6 0 -0.385670 1.596636 0.265295 7 1 0 0.356676 2.318241 -0.082838 8 1 0 -1.375085 1.900337 -0.083710 9 1 0 -0.364196 1.505427 1.353101 10 6 0 1.575600 -0.464329 0.265393 11 1 0 1.829629 -1.467822 -0.083117 12 1 0 2.333223 0.240978 -0.083221 13 1 0 1.485633 -0.437750 1.353167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9141822 5.9134664 3.6714052 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 186.0217654898 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= 4.28D-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= 0.723150 0.000011 0.000038 0.690691 Ang= 87.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=18962804. 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) = -517.683269808 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000265412 -0.000003289 0.000000791 2 6 0.000082450 0.000560562 -0.000959340 3 1 0.000143020 0.000034080 0.000398555 4 1 0.000149295 -0.000360581 0.000165996 5 1 -0.000283321 -0.000039260 0.000075072 6 6 0.000082381 -0.001115507 0.000003806 7 1 0.000144293 0.000322499 -0.000231673 8 1 0.000144095 0.000327415 0.000226960 9 1 -0.000292943 0.000085014 -0.000001161 10 6 0.000086594 0.000553819 0.000953563 11 1 0.000147826 -0.000360422 -0.000164682 12 1 0.000146629 0.000033190 -0.000398297 13 1 -0.000284907 -0.000037520 -0.000069590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115507 RMS 0.000362781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391437 RMS 0.000194885 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= -1.15D-04 DEPred=-1.02D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 8.4853D-01 1.3588D-01 Trust test= 1.13D+00 RLast= 4.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04323 0.07426 Eigenvalues --- 0.07426 0.07426 0.07883 0.07883 0.07975 Eigenvalues --- 0.13472 0.13583 0.13584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17723 0.22746 0.27758 0.27758 0.37114 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.02924356D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13650 -0.13650 Iteration 1 RMS(Cart)= 0.00081678 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44139 0.00038 0.00171 0.00056 0.00226 3.44365 R2 3.44144 0.00038 0.00171 0.00056 0.00228 3.44372 R3 3.44132 0.00038 0.00170 0.00056 0.00226 3.44358 R4 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06294 R5 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06293 R6 2.06325 -0.00028 -0.00034 -0.00048 -0.00083 2.06242 R7 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06294 R8 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06293 R9 2.06327 -0.00028 -0.00034 -0.00051 -0.00085 2.06242 R10 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06294 R11 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06293 R12 2.06323 -0.00028 -0.00035 -0.00049 -0.00083 2.06239 A1 1.79283 0.00003 -0.00098 0.00090 -0.00008 1.79274 A2 1.79305 0.00002 -0.00094 0.00079 -0.00015 1.79289 A3 1.79294 0.00004 -0.00096 0.00092 -0.00005 1.79288 A4 1.87305 -0.00012 0.00033 -0.00102 -0.00070 1.87235 A5 1.87306 -0.00011 0.00033 -0.00094 -0.00061 1.87245 A6 1.93131 -0.00014 -0.00190 0.00009 -0.00181 1.92950 A7 1.90722 0.00020 0.00011 0.00185 0.00195 1.90917 A8 1.93838 0.00009 0.00056 0.00002 0.00058 1.93896 A9 1.93848 0.00008 0.00057 -0.00003 0.00054 1.93902 A10 1.87305 -0.00011 0.00033 -0.00094 -0.00061 1.87244 A11 1.87307 -0.00012 0.00034 -0.00101 -0.00068 1.87239 A12 1.93132 -0.00015 -0.00191 0.00008 -0.00183 1.92949 A13 1.90723 0.00020 0.00011 0.00184 0.00194 1.90918 A14 1.93840 0.00008 0.00057 0.00000 0.00057 1.93897 A15 1.93842 0.00008 0.00056 -0.00001 0.00055 1.93897 A16 1.87303 -0.00011 0.00033 -0.00096 -0.00063 1.87240 A17 1.87304 -0.00012 0.00033 -0.00101 -0.00068 1.87236 A18 1.93130 -0.00014 -0.00191 0.00016 -0.00176 1.92954 A19 1.90722 0.00020 0.00011 0.00184 0.00194 1.90916 A20 1.93845 0.00008 0.00057 -0.00005 0.00053 1.93898 A21 1.93845 0.00008 0.00057 -0.00001 0.00055 1.93901 D1 1.18903 -0.00009 0.00062 -0.00143 -0.00081 1.18822 D2 -3.04601 0.00003 0.00108 -0.00028 0.00080 -3.04521 D3 -0.92843 -0.00003 0.00086 -0.00086 0.00000 -0.92843 D4 3.04630 -0.00003 -0.00100 0.00006 -0.00094 3.04536 D5 -1.18873 0.00009 -0.00054 0.00121 0.00067 -1.18806 D6 0.92885 0.00003 -0.00076 0.00063 -0.00013 0.92871 D7 3.04570 -0.00003 -0.00098 0.00022 -0.00076 3.04494 D8 -1.18931 0.00008 -0.00051 0.00136 0.00085 -1.18846 D9 0.92821 0.00002 -0.00075 0.00075 0.00001 0.92822 D10 1.18834 -0.00008 0.00063 -0.00118 -0.00056 1.18778 D11 -3.04667 0.00004 0.00109 -0.00004 0.00105 -3.04562 D12 -0.92914 -0.00003 0.00086 -0.00064 0.00021 -0.92893 D13 1.18893 -0.00008 0.00057 -0.00101 -0.00044 1.18849 D14 -3.04612 0.00003 0.00103 0.00012 0.00115 -3.04497 D15 -0.92859 -0.00003 0.00080 -0.00044 0.00036 -0.92824 D16 3.04612 -0.00003 -0.00107 0.00047 -0.00059 3.04553 D17 -1.18893 0.00009 -0.00060 0.00160 0.00100 -1.18793 D18 0.92860 0.00003 -0.00084 0.00104 0.00020 0.92880 Item Value Threshold Converged? Maximum Force 0.000391 0.000002 NO RMS Force 0.000195 0.000001 NO Maximum Displacement 0.001997 0.000006 NO RMS Displacement 0.000817 0.000004 NO Predicted change in Energy=-4.515438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454993 -0.219140 0.000341 2 6 0 0.331863 0.602131 -1.423444 3 1 0 -0.018114 0.094809 -2.324478 4 1 0 -0.014422 1.637365 -1.432782 5 1 0 1.419045 0.552267 -1.341754 6 6 0 0.329377 -1.864035 -0.001556 7 1 0 -0.018278 -2.390151 0.889543 8 1 0 -0.020790 -2.389238 -0.892206 9 1 0 1.416702 -1.770003 -0.003043 10 6 0 0.334804 0.600519 1.423375 11 1 0 -0.011833 1.635620 1.434804 12 1 0 -0.012982 0.091934 2.324539 13 1 0 1.421803 0.551195 1.339170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822303 0.000000 3 H 2.386254 1.091660 0.000000 4 H 2.386326 1.091655 1.781746 0.000000 5 H 2.430700 1.091386 1.800122 1.800154 0.000000 6 C 1.822339 2.846708 3.058396 3.798211 2.970189 7 H 2.386355 3.798191 4.062629 4.649096 3.962626 8 H 2.386314 3.058572 2.867385 4.062732 3.305702 9 H 2.430727 2.970091 3.305341 3.962630 2.680502 10 C 1.822264 2.846821 3.798249 3.058536 2.970496 11 H 2.386254 3.058727 4.062800 2.867588 3.306107 12 H 2.386218 3.798236 4.649020 4.062735 3.962867 13 H 2.430687 2.970286 3.962823 3.305484 2.680926 6 7 8 9 10 6 C 0.000000 7 H 1.091659 0.000000 8 H 1.091655 1.781751 0.000000 9 H 1.091385 1.800128 1.800123 0.000000 10 C 2.846837 3.058389 3.798289 2.970614 0.000000 11 H 3.798307 4.062533 4.649143 3.963128 1.091660 12 H 3.058388 2.867051 4.062476 3.305820 1.091655 13 H 2.970568 3.305678 3.963111 2.681329 1.091370 11 12 13 11 H 0.000000 12 H 1.781739 0.000000 13 H 1.800120 1.800134 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 0.000074 -0.000012 -0.521448 2 6 0 -0.755722 -1.459533 0.265548 3 1 0 -1.788733 -1.517208 -0.082709 4 1 0 -0.206516 -2.336481 -0.082370 5 1 0 -0.711901 -1.374376 1.352724 6 6 0 -0.886262 1.384180 0.265532 7 1 0 -0.419511 2.307734 -0.082191 8 1 0 -1.920157 1.347163 -0.082897 9 1 0 -0.835003 1.303298 1.352708 10 6 0 1.641876 0.075365 0.265604 11 1 0 2.208506 -0.790283 -0.082686 12 1 0 2.126551 0.989571 -0.082289 13 1 0 1.546221 0.070702 1.352764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9092936 5.9087761 3.6684773 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 185.9679015233 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= 0.986213 -0.000017 -0.000006 -0.165484 Ang= -19.05 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274104 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 -0.000101391 -0.000018018 -0.000013076 2 6 -0.000015301 0.000105838 -0.000186475 3 1 0.000021732 -0.000034234 0.000060020 4 1 0.000022276 -0.000032907 0.000063545 5 1 0.000009082 0.000010080 -0.000009493 6 6 -0.000014257 -0.000205035 0.000005292 7 1 0.000019063 0.000072587 0.000000221 8 1 0.000019610 0.000070683 -0.000002993 9 1 0.000000337 -0.000015519 -0.000003986 10 6 -0.000019452 0.000108284 0.000193267 11 1 0.000021644 -0.000034540 -0.000062414 12 1 0.000023062 -0.000035079 -0.000055870 13 1 0.000013596 0.000007860 0.000011964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205035 RMS 0.000068305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105758 RMS 0.000040228 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= -4.30D-06 DEPred=-4.52D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-03 DXNew= 8.4853D-01 2.2988D-02 Trust test= 9.51D-01 RLast= 7.66D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04363 0.07424 Eigenvalues --- 0.07444 0.07444 0.07495 0.07889 0.07889 Eigenvalues --- 0.12610 0.13581 0.13591 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.17901 0.21496 0.27758 0.27761 0.36706 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.38547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.17455903D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31101 -0.34827 0.03727 Iteration 1 RMS(Cart)= 0.00051748 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44365 0.00009 0.00024 0.00034 0.00058 3.44423 R2 3.44372 0.00008 0.00024 0.00028 0.00052 3.44424 R3 3.44358 0.00011 0.00024 0.00040 0.00064 3.44422 R4 2.06294 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R5 2.06293 -0.00004 -0.00029 0.00012 -0.00016 2.06277 R6 2.06242 0.00001 -0.00016 0.00015 -0.00001 2.06241 R7 2.06294 -0.00004 -0.00028 0.00012 -0.00017 2.06277 R8 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R9 2.06242 0.00000 -0.00017 0.00013 -0.00004 2.06238 R10 2.06294 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R11 2.06293 -0.00004 -0.00029 0.00013 -0.00016 2.06277 R12 2.06239 0.00001 -0.00016 0.00017 0.00000 2.06239 A1 1.79274 0.00002 0.00024 0.00015 0.00039 1.79313 A2 1.79289 0.00001 0.00021 0.00006 0.00028 1.79317 A3 1.79288 0.00002 0.00025 0.00012 0.00037 1.79325 A4 1.87235 -0.00006 -0.00031 -0.00007 -0.00038 1.87197 A5 1.87245 -0.00006 -0.00028 -0.00016 -0.00044 1.87201 A6 1.92950 0.00003 -0.00004 0.00008 0.00004 1.92954 A7 1.90917 0.00007 0.00058 0.00018 0.00076 1.90993 A8 1.93896 0.00000 0.00003 0.00000 0.00003 1.93899 A9 1.93902 0.00000 0.00001 -0.00004 -0.00003 1.93899 A10 1.87244 -0.00006 -0.00028 -0.00016 -0.00044 1.87200 A11 1.87239 -0.00006 -0.00030 -0.00013 -0.00043 1.87196 A12 1.92949 0.00004 -0.00005 0.00011 0.00007 1.92956 A13 1.90918 0.00007 0.00057 0.00018 0.00076 1.90994 A14 1.93897 0.00001 0.00002 0.00001 0.00003 1.93901 A15 1.93897 0.00000 0.00002 -0.00003 -0.00001 1.93896 A16 1.87240 -0.00006 -0.00029 -0.00016 -0.00044 1.87196 A17 1.87236 -0.00005 -0.00030 -0.00003 -0.00033 1.87203 A18 1.92954 0.00003 -0.00002 0.00007 0.00004 1.92958 A19 1.90916 0.00007 0.00057 0.00018 0.00075 1.90991 A20 1.93898 0.00000 0.00001 -0.00004 -0.00003 1.93895 A21 1.93901 0.00000 0.00002 -0.00002 -0.00001 1.93900 D1 1.18822 -0.00003 -0.00042 -0.00020 -0.00062 1.18760 D2 -3.04521 0.00000 -0.00005 -0.00010 -0.00015 -3.04536 D3 -0.92843 -0.00002 -0.00024 -0.00020 -0.00044 -0.92887 D4 3.04536 0.00000 -0.00002 -0.00001 -0.00002 3.04534 D5 -1.18806 0.00003 0.00036 0.00009 0.00044 -1.18762 D6 0.92871 0.00001 0.00017 -0.00001 0.00016 0.92887 D7 3.04494 0.00000 0.00003 -0.00023 -0.00020 3.04474 D8 -1.18846 0.00002 0.00040 -0.00016 0.00024 -1.18822 D9 0.92822 0.00001 0.00021 -0.00021 0.00000 0.92822 D10 1.18778 -0.00002 -0.00034 -0.00038 -0.00072 1.18706 D11 -3.04562 0.00000 0.00003 -0.00031 -0.00028 -3.04590 D12 -0.92893 -0.00001 -0.00017 -0.00036 -0.00053 -0.92946 D13 1.18849 -0.00003 -0.00029 -0.00019 -0.00048 1.18801 D14 -3.04497 0.00000 0.00008 -0.00008 0.00000 -3.04497 D15 -0.92824 -0.00001 -0.00011 -0.00008 -0.00019 -0.92843 D16 3.04553 0.00000 0.00011 0.00002 0.00013 3.04566 D17 -1.18793 0.00003 0.00048 0.00013 0.00061 -1.18733 D18 0.92880 0.00002 0.00029 0.00013 0.00042 0.92922 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.001782 0.000006 NO RMS Displacement 0.000517 0.000004 NO Predicted change in Energy=-3.013572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454600 -0.219200 0.000299 2 6 0 0.331969 0.602398 -1.423847 3 1 0 -0.018049 0.094629 -2.324508 4 1 0 -0.014609 1.637450 -1.432593 5 1 0 1.419172 0.552856 -1.342344 6 6 0 0.329395 -1.864579 -0.001571 7 1 0 -0.018313 -2.389993 0.889813 8 1 0 -0.021144 -2.389269 -0.892272 9 1 0 1.416733 -1.770946 -0.003290 10 6 0 0.334842 0.600760 1.423788 11 1 0 -0.012059 1.635687 1.434606 12 1 0 -0.013031 0.091752 2.324578 13 1 0 1.421876 0.551729 1.339850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822610 0.000000 3 H 2.386167 1.091573 0.000000 4 H 2.386194 1.091570 1.782083 0.000000 5 H 2.431004 1.091379 1.800062 1.800060 0.000000 6 C 1.822614 2.847605 3.058635 3.798732 2.971410 7 H 2.386195 3.798701 4.062660 4.649073 3.963489 8 H 2.386162 3.058976 2.867239 4.062814 3.306535 9 H 2.431011 2.971104 3.305605 3.963434 2.682001 10 C 1.822600 2.847637 3.798739 3.058717 2.971456 11 H 2.386144 3.058888 4.062737 2.867201 3.306418 12 H 2.386199 3.798747 4.649090 4.062699 3.963602 13 H 2.431026 2.971277 3.963564 3.305861 2.682195 6 7 8 9 10 6 C 0.000000 7 H 1.091571 0.000000 8 H 1.091571 1.782088 0.000000 9 H 1.091363 1.800058 1.800029 0.000000 10 C 2.847731 3.058505 3.798833 2.971873 0.000000 11 H 3.798823 4.062381 4.649164 3.964107 1.091573 12 H 3.058669 2.866642 4.062470 3.306485 1.091572 13 H 2.971778 3.306116 3.964107 2.683071 1.091372 11 12 13 11 H 0.000000 12 H 1.782074 0.000000 13 H 1.800032 1.800064 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 0.000019 0.000035 -0.521210 2 6 0 -0.227980 -1.628188 0.265438 3 1 0 -1.183302 -2.025153 -0.082855 4 1 0 0.581558 -2.272308 -0.082816 5 1 0 -0.214771 -1.533698 1.352639 6 6 0 -1.296140 1.011488 0.265465 7 1 0 -1.161961 2.037451 -0.082275 8 1 0 -2.258665 0.632788 -0.083332 9 1 0 -1.221357 0.952245 1.352649 10 6 0 1.524086 0.616651 0.265476 11 1 0 2.345572 -0.011977 -0.083121 12 1 0 1.676985 1.639924 -0.082466 13 1 0 1.435831 0.580464 1.352672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076551 5.9071673 3.6666915 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 185.9446234580 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= 0.985701 -0.000017 -0.000013 -0.168503 Ang= -19.40 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274094 A.U. after 6 cycles NFock= 6 Conv=0.37D-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 -0.000028008 -0.000005170 -0.000011150 2 6 0.000006219 0.000002779 0.000003929 3 1 -0.000001964 -0.000008907 -0.000003425 4 1 -0.000003605 0.000008236 0.000008262 5 1 0.000009557 0.000004700 -0.000007677 6 6 0.000000941 -0.000002648 -0.000000402 7 1 -0.000004257 0.000002015 0.000010118 8 1 -0.000004737 0.000002549 -0.000010265 9 1 0.000014770 -0.000006467 0.000000992 10 6 0.000007945 0.000005242 0.000011092 11 1 -0.000004706 0.000008584 -0.000005476 12 1 -0.000003745 -0.000012377 0.000001107 13 1 0.000011587 0.000001464 0.000002894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028008 RMS 0.000008156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018017 RMS 0.000007441 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= 9.54D-09 DEPred=-3.01D-07 R=-3.16D-02 Trust test=-3.16D-02 RLast= 2.62D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00632 0.00635 0.00636 0.04187 0.07421 Eigenvalues --- 0.07446 0.07451 0.07504 0.07892 0.07897 Eigenvalues --- 0.12093 0.13590 0.13665 0.15691 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16061 0.21199 0.27750 0.27762 0.37166 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37257 0.39760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.21392 -0.26156 0.04947 -0.00184 Iteration 1 RMS(Cart)= 0.00013588 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44423 0.00001 0.00004 0.00000 0.00004 3.44428 R2 3.44424 0.00001 0.00003 0.00002 0.00005 3.44429 R3 3.44422 0.00001 0.00005 0.00003 0.00008 3.44429 R4 2.06277 0.00001 0.00001 0.00000 0.00002 2.06279 R5 2.06277 0.00001 0.00002 0.00000 0.00002 2.06279 R6 2.06241 0.00001 0.00003 -0.00001 0.00002 2.06243 R7 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R8 2.06277 0.00001 0.00002 0.00000 0.00002 2.06279 R9 2.06238 0.00001 0.00003 0.00001 0.00004 2.06242 R10 2.06277 0.00001 0.00001 0.00001 0.00002 2.06280 R11 2.06277 0.00001 0.00002 0.00000 0.00002 2.06279 R12 2.06239 0.00001 0.00004 -0.00001 0.00003 2.06242 A1 1.79313 0.00001 0.00007 0.00002 0.00009 1.79322 A2 1.79317 0.00000 0.00005 -0.00005 0.00000 1.79317 A3 1.79325 0.00000 0.00007 -0.00006 0.00001 1.79326 A4 1.87197 -0.00001 -0.00004 -0.00003 -0.00007 1.87190 A5 1.87201 -0.00001 -0.00006 -0.00003 -0.00009 1.87192 A6 1.92954 0.00002 0.00007 0.00005 0.00012 1.92966 A7 1.90993 0.00001 0.00007 0.00000 0.00007 1.90999 A8 1.93899 0.00000 -0.00001 -0.00001 -0.00002 1.93897 A9 1.93899 0.00000 -0.00002 0.00001 -0.00001 1.93898 A10 1.87200 -0.00001 -0.00006 -0.00003 -0.00009 1.87191 A11 1.87196 -0.00001 -0.00006 -0.00002 -0.00007 1.87189 A12 1.92956 0.00001 0.00008 0.00002 0.00010 1.92966 A13 1.90994 0.00001 0.00007 -0.00001 0.00006 1.91000 A14 1.93901 0.00000 -0.00001 0.00000 -0.00001 1.93899 A15 1.93896 0.00000 -0.00002 0.00003 0.00001 1.93897 A16 1.87196 -0.00001 -0.00006 0.00000 -0.00006 1.87190 A17 1.87203 -0.00001 -0.00003 -0.00006 -0.00009 1.87193 A18 1.92958 0.00001 0.00007 -0.00001 0.00005 1.92964 A19 1.90991 0.00001 0.00007 0.00001 0.00008 1.90999 A20 1.93895 0.00000 -0.00002 0.00003 0.00001 1.93896 A21 1.93900 0.00000 -0.00002 0.00002 0.00000 1.93901 D1 1.18760 0.00000 -0.00008 0.00003 -0.00005 1.18755 D2 -3.04536 0.00000 -0.00006 0.00000 -0.00006 -3.04542 D3 -0.92887 0.00000 -0.00008 0.00003 -0.00006 -0.92892 D4 3.04534 0.00000 0.00003 -0.00004 -0.00002 3.04532 D5 -1.18762 0.00000 0.00006 -0.00008 -0.00002 -1.18765 D6 0.92887 0.00000 0.00003 -0.00005 -0.00002 0.92885 D7 3.04474 0.00000 -0.00002 0.00002 0.00000 3.04474 D8 -1.18822 0.00000 0.00000 -0.00002 -0.00001 -1.18823 D9 0.92822 0.00000 -0.00001 0.00003 0.00002 0.92823 D10 1.18706 0.00000 -0.00012 0.00009 -0.00003 1.18703 D11 -3.04590 0.00000 -0.00010 0.00005 -0.00004 -3.04594 D12 -0.92946 0.00000 -0.00011 0.00010 -0.00002 -0.92948 D13 1.18801 0.00000 -0.00007 0.00019 0.00012 1.18813 D14 -3.04497 0.00000 -0.00004 0.00018 0.00014 -3.04484 D15 -0.92843 0.00000 -0.00005 0.00016 0.00011 -0.92832 D16 3.04566 0.00000 0.00004 0.00017 0.00022 3.04587 D17 -1.18733 0.00000 0.00007 0.00016 0.00023 -1.18709 D18 0.92922 0.00000 0.00007 0.00014 0.00021 0.92943 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-8.074009D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454545 -0.219206 0.000257 2 6 0 0.332014 0.602451 -1.423890 3 1 0 -0.018010 0.094617 -2.324523 4 1 0 -0.014675 1.637476 -1.432557 5 1 0 1.419241 0.553029 -1.342482 6 6 0 0.329384 -1.864643 -0.001538 7 1 0 -0.018428 -2.389935 0.889891 8 1 0 -0.021217 -2.389292 -0.892251 9 1 0 1.416756 -1.771169 -0.003220 10 6 0 0.334873 0.600779 1.423797 11 1 0 -0.012200 1.635662 1.434648 12 1 0 -0.012941 0.091587 2.324517 13 1 0 1.421931 0.551916 1.339859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822632 0.000000 3 H 2.386137 1.091582 0.000000 4 H 2.386149 1.091580 1.782141 0.000000 5 H 2.431125 1.091390 1.800066 1.800070 0.000000 6 C 1.822639 2.847744 3.058700 3.798819 2.971710 7 H 2.386150 3.798785 4.062691 4.649066 3.963764 8 H 2.386131 3.059075 2.867267 4.062861 3.306794 9 H 2.431125 2.971369 3.305776 3.963692 2.682448 10 C 1.822641 2.847689 3.798767 3.058706 2.971605 11 H 2.386143 3.058962 4.062784 2.867206 3.306595 12 H 2.386167 3.798754 4.649044 4.062681 3.963706 13 H 2.431116 2.971326 3.963616 3.305838 2.682343 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 H 1.091580 1.782145 0.000000 9 H 1.091383 1.800075 1.800061 0.000000 10 C 2.847792 3.058471 3.798869 2.972034 0.000000 11 H 3.798874 4.062294 4.649172 3.964325 1.091586 12 H 3.058522 2.866380 4.062319 3.306396 1.091580 13 H 2.971997 3.306296 3.964303 2.683396 1.091388 11 12 13 11 H 0.000000 12 H 1.782143 0.000000 13 H 1.800061 1.800086 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 -0.000021 0.000016 -0.521182 2 6 0 0.456024 -1.579617 0.265439 3 1 0 -0.254361 -2.331683 -0.082845 4 1 0 1.457872 -1.837431 -0.082954 5 1 0 0.429664 -1.488084 1.352664 6 6 0 -1.596035 0.394895 0.265470 7 1 0 -1.891886 1.386377 -0.082363 8 1 0 -2.320354 -0.343495 -0.083372 9 1 0 -1.503708 0.371378 1.352686 10 6 0 1.140043 1.184701 0.265455 11 1 0 2.146452 0.945864 -0.083340 12 1 0 0.862056 2.181323 -0.082416 13 1 0 1.074415 1.115618 1.352675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074017 5.9070382 3.6665042 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 185.9415445058 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= 0.978016 0.000000 -0.000011 -0.208529 Ang= 24.07 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275585 A.U. after 5 cycles NFock= 5 Conv=0.78D-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 0.000000413 0.000021788 -0.000010701 2 6 0.000000804 -0.000011227 -0.000001134 3 1 -0.000001043 0.000000004 0.000000175 4 1 -0.000002759 0.000002784 -0.000001232 5 1 -0.000005529 0.000000555 0.000004143 6 6 0.000001777 -0.000002511 0.000003044 7 1 -0.000002884 -0.000001375 0.000000571 8 1 -0.000001327 -0.000002588 -0.000001612 9 1 0.000004384 -0.000001071 0.000006348 10 6 0.000003901 0.000002667 -0.000003371 11 1 -0.000000634 -0.000001848 -0.000000792 12 1 -0.000001584 -0.000000492 0.000002038 13 1 0.000004481 -0.000006687 0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021788 RMS 0.000005065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014857 RMS 0.000004716 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= -1.49D-06 DEPred=-8.07D-09 R= 1.85D+02 TightC=F SS= 1.41D+00 RLast= 5.60D-04 DXNew= 4.2426D-01 1.6797D-03 Trust test= 1.85D+02 RLast= 5.60D-04 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00561 0.00635 0.00802 0.04032 0.06444 Eigenvalues --- 0.07445 0.07450 0.07735 0.07887 0.07904 Eigenvalues --- 0.09027 0.12949 0.13890 0.15893 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16100 Eigenvalues --- 0.20151 0.22006 0.27668 0.29862 0.35897 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.37290 0.39612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.32737 0.89293 -0.26912 0.05081 -0.00199 Iteration 1 RMS(Cart)= 0.00008637 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 -0.00001 0.00001 0.00000 0.00001 3.44428 R2 3.44429 0.00001 0.00000 0.00003 0.00003 3.44432 R3 3.44429 0.00000 0.00000 0.00003 0.00003 3.44433 R4 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R5 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R6 2.06243 -0.00001 0.00002 -0.00002 0.00000 2.06243 R7 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R8 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R9 2.06242 0.00001 0.00000 0.00002 0.00002 2.06243 R10 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R11 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R12 2.06242 0.00000 0.00002 0.00000 0.00001 2.06244 A1 1.79322 0.00001 0.00001 0.00003 0.00005 1.79327 A2 1.79317 0.00001 0.00005 -0.00003 0.00002 1.79319 A3 1.79326 -0.00001 0.00006 -0.00009 -0.00003 1.79323 A4 1.87190 0.00000 0.00000 -0.00003 -0.00003 1.87188 A5 1.87192 0.00000 0.00000 -0.00004 -0.00004 1.87188 A6 1.92966 0.00000 -0.00001 0.00005 0.00004 1.92969 A7 1.90999 0.00000 0.00003 0.00000 0.00002 1.91002 A8 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A9 1.93898 0.00000 -0.00002 0.00002 0.00000 1.93898 A10 1.87191 0.00000 0.00000 -0.00004 -0.00004 1.87187 A11 1.87189 0.00000 -0.00001 -0.00002 -0.00002 1.87187 A12 1.92966 0.00000 0.00001 0.00003 0.00004 1.92969 A13 1.91000 0.00000 0.00003 -0.00001 0.00002 1.91002 A14 1.93899 0.00000 0.00000 -0.00001 -0.00001 1.93898 A15 1.93897 0.00000 -0.00003 0.00004 0.00001 1.93898 A16 1.87190 0.00000 -0.00002 0.00000 -0.00002 1.87187 A17 1.87193 0.00000 0.00003 -0.00007 -0.00004 1.87189 A18 1.92964 0.00000 0.00003 -0.00001 0.00002 1.92966 A19 1.90999 0.00000 0.00002 0.00002 0.00003 1.91002 A20 1.93896 0.00000 -0.00003 0.00005 0.00002 1.93897 A21 1.93901 0.00000 -0.00002 0.00002 -0.00001 1.93900 D1 1.18755 0.00001 -0.00005 -0.00002 -0.00008 1.18747 D2 -3.04542 0.00000 -0.00002 -0.00006 -0.00008 -3.04550 D3 -0.92892 0.00000 -0.00005 -0.00004 -0.00009 -0.92901 D4 3.04532 -0.00001 0.00004 -0.00012 -0.00009 3.04523 D5 -1.18765 -0.00001 0.00007 -0.00016 -0.00009 -1.18774 D6 0.92885 -0.00001 0.00004 -0.00014 -0.00010 0.92875 D7 3.04474 0.00001 -0.00002 0.00014 0.00012 3.04486 D8 -1.18823 0.00000 0.00001 0.00010 0.00011 -1.18812 D9 0.92823 0.00001 -0.00002 0.00016 0.00014 0.92837 D10 1.18703 0.00000 -0.00010 0.00020 0.00009 1.18712 D11 -3.04594 0.00000 -0.00007 0.00016 0.00009 -3.04585 D12 -0.92948 0.00000 -0.00010 0.00021 0.00011 -0.92937 D13 1.18813 0.00000 -0.00015 0.00012 -0.00004 1.18809 D14 -3.04484 0.00000 -0.00013 0.00010 -0.00003 -3.04487 D15 -0.92832 -0.00001 -0.00012 0.00007 -0.00005 -0.92837 D16 3.04587 0.00000 -0.00010 0.00011 0.00001 3.04588 D17 -1.18709 0.00000 -0.00008 0.00010 0.00002 -1.18708 D18 0.92943 0.00000 -0.00007 0.00007 -0.00001 0.92942 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-4.109776D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454525 -0.219192 0.000238 2 6 0 0.331998 0.602482 -1.423925 3 1 0 -0.017995 0.094579 -2.324535 4 1 0 -0.014794 1.637478 -1.432593 5 1 0 1.419232 0.553168 -1.342530 6 6 0 0.329385 -1.864656 -0.001512 7 1 0 -0.018551 -2.389932 0.889883 8 1 0 -0.021150 -2.389264 -0.892281 9 1 0 1.416772 -1.771239 -0.003064 10 6 0 0.334915 0.600769 1.423802 11 1 0 -0.012147 1.635660 1.434639 12 1 0 -0.012939 0.091547 2.324493 13 1 0 1.421981 0.551875 1.339894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822637 0.000000 3 H 2.386122 1.091586 0.000000 4 H 2.386125 1.091585 1.782164 0.000000 5 H 2.431158 1.091391 1.800072 1.800075 0.000000 6 C 1.822655 2.847812 3.058710 3.798868 2.971863 7 H 2.386138 3.798833 4.062669 4.649080 3.963928 8 H 2.386131 3.059069 2.867200 4.062835 3.306862 9 H 2.431175 2.971553 3.305913 3.963873 2.682731 10 C 1.822658 2.847728 3.798789 3.058767 2.971633 11 H 2.386144 3.058967 4.062801 2.867234 3.306555 12 H 2.386151 3.798773 4.649032 4.062709 3.963744 13 H 2.431151 2.971417 3.963671 3.305986 2.682426 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091585 1.782166 0.000000 9 H 1.091393 1.800080 1.800078 0.000000 10 C 2.847784 3.058480 3.798858 2.972000 0.000000 11 H 3.798867 4.062289 4.649157 3.964311 1.091590 12 H 3.058467 2.866335 4.062281 3.306292 1.091584 13 H 2.971996 3.306338 3.964282 2.683360 1.091396 11 12 13 11 H 0.000000 12 H 1.782170 0.000000 13 H 1.800081 1.800092 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 -0.000014 -0.000020 -0.521172 2 6 0 1.084763 -1.235530 0.265453 3 1 0 0.761768 -2.218369 -0.082772 4 1 0 2.101079 -1.042634 -0.083044 5 1 0 1.022070 -1.163868 1.352683 6 6 0 -1.612419 -0.321615 0.265464 7 1 0 -2.301957 0.449752 -0.082519 8 1 0 -1.953719 -1.298060 -0.083286 9 1 0 -1.518945 -0.303468 1.352695 10 6 0 0.527678 1.557177 0.265443 11 1 0 1.540086 1.769184 -0.083343 12 1 0 -0.147928 2.340792 -0.082493 13 1 0 0.497636 1.466793 1.352675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072950 5.9069871 3.6664306 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 185.9402893206 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= 0.975957 0.000012 0.000000 -0.217963 Ang= 25.18 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273555 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010811 0.000031785 0.000029841 2 6 -0.000002531 -0.000004080 -0.000004563 3 1 -0.000000343 0.000004742 -0.000002077 4 1 -0.000000017 -0.000000266 -0.000001874 5 1 -0.000000327 -0.000008890 0.000000151 6 6 0.000000272 -0.000004646 -0.000009249 7 1 -0.000001221 -0.000002449 -0.000003294 8 1 0.000000953 -0.000001100 0.000001315 9 1 0.000001446 -0.000000061 0.000000482 10 6 0.000001534 -0.000009004 -0.000012436 11 1 0.000001689 -0.000004248 0.000002456 12 1 -0.000000253 0.000002159 -0.000000114 13 1 -0.000012014 -0.000003944 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031785 RMS 0.000008371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021742 RMS 0.000006465 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= 2.03D-06 DEPred=-4.11D-09 R=-4.94D+02 Trust test=-4.94D+02 RLast= 3.78D-04 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00553 0.00723 0.01059 0.03745 0.05722 Eigenvalues --- 0.07316 0.07452 0.07746 0.07893 0.07924 Eigenvalues --- 0.08665 0.12822 0.15617 0.15862 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.17985 Eigenvalues --- 0.21163 0.21825 0.28195 0.33656 0.36365 Eigenvalues --- 0.37048 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37284 0.39953 0.56788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.43761 0.03551 0.64534 -0.14341 0.02496 Iteration 1 RMS(Cart)= 0.00008035 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 0.00000 -0.00002 0.00001 0.00000 3.44428 R2 3.44432 0.00001 -0.00004 0.00005 0.00001 3.44433 R3 3.44433 -0.00002 -0.00004 0.00001 -0.00003 3.44429 R4 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R5 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R6 2.06243 0.00000 0.00001 0.00000 0.00000 2.06243 R7 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R8 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R9 2.06243 0.00000 -0.00001 0.00002 0.00001 2.06244 R10 2.06281 0.00000 -0.00001 0.00001 0.00000 2.06281 R11 2.06279 0.00000 0.00000 0.00001 0.00000 2.06280 R12 2.06244 -0.00001 0.00000 -0.00001 -0.00001 2.06243 A1 1.79327 -0.00002 -0.00002 -0.00002 -0.00004 1.79322 A2 1.79319 0.00002 0.00002 0.00002 0.00004 1.79323 A3 1.79323 0.00000 0.00006 -0.00005 0.00001 1.79324 A4 1.87188 0.00001 0.00002 -0.00002 0.00001 1.87188 A5 1.87188 0.00000 0.00003 -0.00002 0.00001 1.87189 A6 1.92969 -0.00001 -0.00003 0.00003 -0.00001 1.92969 A7 1.91002 0.00000 -0.00001 -0.00001 -0.00001 1.91001 A8 1.93897 0.00000 0.00000 -0.00001 -0.00001 1.93896 A9 1.93898 0.00000 -0.00001 0.00003 0.00002 1.93899 A10 1.87187 0.00000 0.00003 -0.00002 0.00001 1.87188 A11 1.87187 0.00001 0.00002 -0.00001 0.00001 1.87188 A12 1.92969 0.00000 -0.00002 0.00002 0.00000 1.92969 A13 1.91002 0.00000 0.00000 -0.00001 -0.00001 1.91001 A14 1.93898 0.00000 0.00000 -0.00001 0.00000 1.93898 A15 1.93898 0.00000 -0.00003 0.00002 -0.00001 1.93898 A16 1.87187 0.00000 0.00001 0.00000 0.00000 1.87188 A17 1.87189 0.00000 0.00005 -0.00005 0.00000 1.87189 A18 1.92966 0.00000 0.00001 -0.00001 0.00000 1.92965 A19 1.91002 0.00000 -0.00002 0.00001 -0.00001 1.91001 A20 1.93897 0.00000 -0.00003 0.00004 0.00001 1.93898 A21 1.93900 0.00000 -0.00001 0.00002 0.00000 1.93901 D1 1.18747 0.00000 0.00002 0.00011 0.00012 1.18760 D2 -3.04550 0.00000 0.00004 0.00008 0.00012 -3.04538 D3 -0.92901 0.00000 0.00003 0.00011 0.00014 -0.92887 D4 3.04523 0.00000 0.00008 0.00005 0.00013 3.04536 D5 -1.18774 0.00000 0.00010 0.00003 0.00013 -1.18761 D6 0.92875 0.00000 0.00009 0.00006 0.00015 0.92890 D7 3.04486 0.00001 -0.00007 0.00015 0.00008 3.04494 D8 -1.18812 0.00001 -0.00005 0.00013 0.00008 -1.18804 D9 0.92837 0.00001 -0.00009 0.00017 0.00008 0.92845 D10 1.18712 -0.00001 -0.00011 0.00016 0.00005 1.18717 D11 -3.04585 0.00000 -0.00009 0.00013 0.00005 -3.04580 D12 -0.92937 0.00000 -0.00012 0.00017 0.00005 -0.92932 D13 1.18809 0.00001 -0.00009 0.00010 0.00001 1.18810 D14 -3.04487 0.00001 -0.00008 0.00008 0.00000 -3.04487 D15 -0.92837 0.00001 -0.00006 0.00006 0.00000 -0.92837 D16 3.04588 -0.00001 -0.00009 0.00007 -0.00003 3.04586 D17 -1.18708 -0.00001 -0.00009 0.00005 -0.00004 -1.18711 D18 0.92942 -0.00001 -0.00006 0.00003 -0.00003 0.92939 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-2.343413D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454522 -0.219171 0.000264 2 6 0 0.331986 0.602452 -1.423935 3 1 0 -0.018125 0.094615 -2.324540 4 1 0 -0.014690 1.637488 -1.432566 5 1 0 1.419221 0.552997 -1.342623 6 6 0 0.329412 -1.864629 -0.001519 7 1 0 -0.018547 -2.389952 0.889842 8 1 0 -0.021075 -2.389219 -0.892317 9 1 0 1.416800 -1.771196 -0.003024 10 6 0 0.334898 0.600779 1.423824 11 1 0 -0.012160 1.635671 1.434663 12 1 0 -0.012974 0.091563 2.324513 13 1 0 1.421959 0.551874 1.339928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822637 0.000000 3 H 2.386130 1.091588 0.000000 4 H 2.386134 1.091586 1.782158 0.000000 5 H 2.431153 1.091393 1.800066 1.800087 0.000000 6 C 1.822660 2.847764 3.058733 3.798832 2.971727 7 H 2.386150 3.798805 4.062674 4.649071 3.963840 8 H 2.386146 3.058981 2.867177 4.062793 3.306640 9 H 2.431181 2.971534 3.306010 3.963822 2.682612 10 C 1.822642 2.847761 3.798823 3.058748 2.971745 11 H 2.386131 3.059013 4.062818 2.867230 3.306713 12 H 2.386137 3.798798 4.649056 4.062700 3.963836 13 H 2.431129 2.971454 3.963742 3.305940 2.682552 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091586 1.782161 0.000000 9 H 1.091396 1.800080 1.800078 0.000000 10 C 2.847783 3.058518 3.798857 2.971981 0.000000 11 H 3.798867 4.062328 4.649157 3.964292 1.091590 12 H 3.058486 2.866396 4.062308 3.306290 1.091585 13 H 2.971973 3.306353 3.964252 2.683319 1.091390 11 12 13 11 H 0.000000 12 H 1.782163 0.000000 13 H 1.800080 1.800091 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 0.000011 0.000001 -0.521171 2 6 0 0.225572 -1.628605 0.265449 3 1 0 -0.584984 -2.271416 -0.082915 4 1 0 1.180324 -2.026923 -0.082905 5 1 0 0.212481 -1.534289 1.352680 6 6 0 -1.523218 0.618949 0.265447 7 1 0 -1.674394 1.642471 -0.082564 8 1 0 -2.345596 -0.008464 -0.083276 9 1 0 -1.435187 0.582689 1.352682 10 6 0 1.297635 1.009657 0.265460 11 1 0 2.259593 0.629425 -0.083295 12 1 0 1.164895 2.035747 -0.082500 13 1 0 1.222769 0.950747 1.352684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071962 5.9071234 3.6664399 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 185.9405260144 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= 0.957835 -0.000005 0.000012 0.287319 Ang= -33.39 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274162 A.U. after 4 cycles NFock= 4 Conv=0.90D-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 0.000008936 0.000001554 -0.000001045 2 6 -0.000001345 -0.000009218 -0.000001156 3 1 0.000000091 0.000003480 0.000001411 4 1 0.000001821 -0.000001410 -0.000002814 5 1 -0.000001044 0.000000495 0.000002403 6 6 0.000000082 -0.000000481 0.000005610 7 1 -0.000000118 -0.000000563 -0.000003752 8 1 -0.000000214 -0.000003143 0.000002238 9 1 -0.000005611 0.000005106 -0.000002466 10 6 -0.000000532 0.000004071 -0.000004101 11 1 0.000002251 -0.000004369 0.000002200 12 1 0.000000364 0.000003123 0.000000334 13 1 -0.000004681 0.000001354 0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009218 RMS 0.000003314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009610 RMS 0.000002845 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.08D-07 DEPred=-2.34D-09 R= 2.59D+02 Trust test= 2.59D+02 RLast= 3.73D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00632 0.00852 0.01296 0.03866 0.07149 Eigenvalues --- 0.07425 0.07706 0.07860 0.07887 0.07912 Eigenvalues --- 0.10760 0.13300 0.15505 0.15911 0.15973 Eigenvalues --- 0.16000 0.16000 0.16008 0.16419 0.18761 Eigenvalues --- 0.20359 0.22569 0.30635 0.35442 0.36376 Eigenvalues --- 0.37137 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.38303 0.40935 0.50165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.64471 0.02745 0.13223 0.19786 -0.00226 Iteration 1 RMS(Cart)= 0.00004353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 0.00000 -0.00001 -0.00001 -0.00002 3.44427 R2 3.44433 0.00000 -0.00002 0.00001 -0.00002 3.44431 R3 3.44429 0.00000 -0.00001 0.00001 -0.00001 3.44429 R4 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06279 R5 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R6 2.06243 0.00000 -0.00001 0.00000 0.00000 2.06243 R7 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06279 R8 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R9 2.06244 0.00000 -0.00002 0.00000 -0.00001 2.06243 R10 2.06281 -0.00001 -0.00001 0.00000 -0.00001 2.06280 R11 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R12 2.06243 0.00000 -0.00001 0.00000 -0.00001 2.06242 A1 1.79322 0.00000 -0.00002 0.00000 -0.00002 1.79320 A2 1.79323 0.00000 -0.00002 0.00002 0.00000 1.79324 A3 1.79324 0.00000 0.00001 0.00000 0.00000 1.79324 A4 1.87188 0.00000 0.00002 0.00000 0.00002 1.87191 A5 1.87189 0.00000 0.00003 -0.00001 0.00001 1.87191 A6 1.92969 0.00000 -0.00003 0.00001 -0.00002 1.92967 A7 1.91001 0.00000 -0.00001 -0.00001 -0.00002 1.90998 A8 1.93896 0.00000 0.00001 0.00001 0.00002 1.93898 A9 1.93899 0.00000 0.00000 -0.00001 -0.00001 1.93898 A10 1.87188 0.00000 0.00003 0.00000 0.00003 1.87191 A11 1.87188 0.00000 0.00002 0.00000 0.00002 1.87190 A12 1.92969 -0.00001 -0.00003 -0.00001 -0.00005 1.92965 A13 1.91001 0.00000 -0.00001 -0.00001 -0.00002 1.90999 A14 1.93898 0.00000 0.00001 0.00001 0.00002 1.93900 A15 1.93898 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.87188 0.00000 0.00002 0.00000 0.00002 1.87190 A17 1.87189 0.00000 0.00003 -0.00002 0.00001 1.87190 A18 1.92965 0.00000 -0.00002 0.00002 0.00000 1.92966 A19 1.91001 0.00000 -0.00002 0.00000 -0.00002 1.90999 A20 1.93898 0.00000 -0.00001 0.00001 0.00000 1.93898 A21 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 D1 1.18760 0.00000 -0.00001 0.00001 0.00000 1.18759 D2 -3.04538 0.00000 0.00000 0.00000 -0.00001 -3.04539 D3 -0.92887 0.00000 -0.00001 -0.00001 -0.00002 -0.92889 D4 3.04536 0.00000 -0.00001 0.00001 0.00000 3.04536 D5 -1.18761 0.00000 -0.00001 0.00000 -0.00001 -1.18762 D6 0.92890 0.00000 -0.00002 -0.00001 -0.00003 0.92887 D7 3.04494 0.00000 -0.00007 0.00000 -0.00006 3.04487 D8 -1.18804 0.00000 -0.00006 0.00000 -0.00006 -1.18810 D9 0.92845 0.00000 -0.00008 0.00000 -0.00008 0.92837 D10 1.18717 0.00000 -0.00004 -0.00002 -0.00006 1.18711 D11 -3.04580 0.00000 -0.00004 -0.00002 -0.00006 -3.04587 D12 -0.92932 0.00000 -0.00005 -0.00003 -0.00008 -0.92940 D13 1.18810 0.00000 -0.00002 0.00003 0.00001 1.18811 D14 -3.04487 0.00000 -0.00002 0.00002 0.00000 -3.04487 D15 -0.92837 0.00000 -0.00001 0.00001 0.00000 -0.92837 D16 3.04586 0.00000 -0.00004 0.00003 -0.00001 3.04585 D17 -1.18711 0.00000 -0.00004 0.00002 -0.00002 -1.18713 D18 0.92939 0.00000 -0.00003 0.00001 -0.00002 0.92937 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.686008D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454529 -0.219167 0.000265 2 6 0 0.331993 0.602432 -1.423929 3 1 0 -0.018104 0.094608 -2.324541 4 1 0 -0.014670 1.637472 -1.432586 5 1 0 1.419223 0.552977 -1.342577 6 6 0 0.329404 -1.864617 -0.001530 7 1 0 -0.018483 -2.389946 0.889850 8 1 0 -0.021122 -2.389244 -0.892293 9 1 0 1.416782 -1.771135 -0.003118 10 6 0 0.334887 0.600778 1.423825 11 1 0 -0.012154 1.635670 1.434681 12 1 0 -0.012989 0.091580 2.324521 13 1 0 1.421944 0.551864 1.339942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822627 0.000000 3 H 2.386136 1.091584 0.000000 4 H 2.386136 1.091585 1.782140 0.000000 5 H 2.431126 1.091390 1.800073 1.800078 0.000000 6 C 1.822652 2.847728 3.058709 3.798807 2.971679 7 H 2.386165 3.798781 4.062674 4.649067 3.963777 8 H 2.386155 3.058995 2.867205 4.062807 3.306662 9 H 2.431135 2.971412 3.305888 3.963715 2.682472 10 C 1.822638 2.847755 3.798823 3.058759 2.971708 11 H 2.386140 3.059030 4.062839 2.867269 3.306694 12 H 2.386145 3.798797 4.649066 4.062714 3.963803 13 H 2.431126 2.971453 3.963742 3.305952 2.682521 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091586 1.782145 0.000000 9 H 1.091390 1.800084 1.800071 0.000000 10 C 2.847778 3.058502 3.798865 2.971974 0.000000 11 H 3.798865 4.062323 4.649174 3.964271 1.091584 12 H 3.058506 2.866406 4.062320 3.306336 1.091584 13 H 2.971964 3.306306 3.964268 2.683311 1.091385 11 12 13 11 H 0.000000 12 H 1.782142 0.000000 13 H 1.800069 1.800082 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 0.000015 -0.000003 -0.521173 2 6 0 -0.511683 -1.562488 0.265447 3 1 0 -1.522061 -1.784618 -0.082907 4 1 0 0.171573 -2.339260 -0.082897 5 1 0 -0.482051 -1.471970 1.352673 6 6 0 -1.097353 1.224364 0.265447 7 1 0 -0.784229 2.210494 -0.082485 8 1 0 -2.111600 1.021323 -0.083320 9 1 0 -1.034181 1.153065 1.352671 10 6 0 1.609015 0.338130 0.265461 11 1 0 2.306712 -0.425516 -0.083280 12 1 0 1.939839 1.318455 -0.082496 13 1 0 1.515895 0.318038 1.352681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072889 5.9071151 3.6664725 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 185.9411879038 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= 0.974335 -0.000002 0.000001 0.225102 Ang= -26.02 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273960 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000686 -0.000006257 -0.000038108 2 6 0.000001206 0.000004682 0.000009239 3 1 -0.000000535 0.000000608 -0.000000272 4 1 0.000000390 -0.000001027 0.000002044 5 1 -0.000008299 -0.000002180 0.000003019 6 6 0.000001573 0.000002831 -0.000001511 7 1 -0.000001114 -0.000000505 -0.000000278 8 1 0.000000444 0.000002101 -0.000000216 9 1 0.000001628 0.000000745 0.000009705 10 6 -0.000000051 0.000001661 0.000011864 11 1 -0.000000024 0.000000732 0.000000337 12 1 -0.000000875 -0.000000708 -0.000000744 13 1 0.000006342 -0.000002685 0.000004921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038108 RMS 0.000007203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017913 RMS 0.000006035 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 2.02D-07 DEPred=-8.69D-10 R=-2.33D+02 Trust test=-2.33D+02 RLast= 2.00D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00648 0.01451 0.03866 0.04375 Eigenvalues --- 0.07489 0.07623 0.07868 0.07918 0.08128 Eigenvalues --- 0.10103 0.12303 0.15536 0.15887 0.15982 Eigenvalues --- 0.16000 0.16008 0.16422 0.16828 0.18866 Eigenvalues --- 0.21082 0.24479 0.31928 0.35741 0.36698 Eigenvalues --- 0.37125 0.37229 0.37230 0.37230 0.37374 Eigenvalues --- 0.39635 0.51462 1.72073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.65484195D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.29754 0.70031 -0.10095 -0.16154 0.26465 Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44427 -0.00002 0.00000 -0.00002 -0.00002 3.44425 R2 3.44431 0.00000 0.00000 0.00001 0.00000 3.44432 R3 3.44429 0.00002 -0.00002 0.00002 0.00000 3.44429 R4 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R5 2.06280 0.00000 0.00000 0.00001 0.00000 2.06280 R6 2.06243 -0.00001 0.00000 0.00000 0.00000 2.06243 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R8 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R9 2.06243 0.00000 0.00000 0.00001 0.00000 2.06243 R10 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06279 R11 2.06280 0.00000 0.00000 0.00001 0.00000 2.06280 R12 2.06242 0.00001 0.00000 0.00000 -0.00001 2.06241 A1 1.79320 0.00001 -0.00001 0.00000 -0.00001 1.79319 A2 1.79324 0.00000 -0.00001 0.00004 0.00003 1.79327 A3 1.79324 -0.00002 0.00000 -0.00001 -0.00001 1.79323 A4 1.87191 0.00000 0.00001 0.00000 0.00001 1.87192 A5 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87191 A6 1.92967 0.00000 -0.00002 0.00002 -0.00001 1.92966 A7 1.90998 0.00000 -0.00001 -0.00001 -0.00001 1.90997 A8 1.93898 0.00000 -0.00001 0.00002 0.00001 1.93899 A9 1.93898 0.00000 0.00001 -0.00001 0.00000 1.93898 A10 1.87191 0.00000 0.00001 0.00000 0.00001 1.87193 A11 1.87190 0.00000 0.00001 0.00001 0.00001 1.87191 A12 1.92965 0.00000 0.00000 -0.00002 -0.00002 1.92962 A13 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A14 1.93900 0.00000 -0.00001 0.00002 0.00001 1.93900 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.87190 0.00000 0.00000 0.00001 0.00001 1.87191 A17 1.87190 0.00000 0.00002 -0.00002 -0.00001 1.87190 A18 1.92966 0.00000 -0.00002 0.00003 0.00001 1.92967 A19 1.90999 0.00000 -0.00001 0.00000 -0.00001 1.90997 A20 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A21 1.93900 0.00000 0.00001 -0.00001 -0.00001 1.93899 D1 1.18759 0.00001 0.00002 0.00004 0.00007 1.18766 D2 -3.04539 0.00001 0.00003 0.00003 0.00006 -3.04533 D3 -0.92889 0.00001 0.00004 0.00001 0.00005 -0.92884 D4 3.04536 -0.00001 0.00001 0.00005 0.00006 3.04543 D5 -1.18762 -0.00001 0.00002 0.00003 0.00005 -1.18757 D6 0.92887 0.00000 0.00003 0.00002 0.00005 0.92892 D7 3.04487 0.00000 0.00003 0.00001 0.00004 3.04492 D8 -1.18810 0.00000 0.00003 0.00001 0.00004 -1.18806 D9 0.92837 0.00001 0.00004 0.00000 0.00004 0.92841 D10 1.18711 0.00000 0.00004 -0.00003 0.00002 1.18712 D11 -3.04587 0.00000 0.00005 -0.00003 0.00002 -3.04585 D12 -0.92940 0.00001 0.00005 -0.00004 0.00001 -0.92938 D13 1.18811 -0.00001 -0.00003 0.00003 0.00000 1.18811 D14 -3.04487 -0.00001 -0.00003 0.00002 -0.00001 -3.04489 D15 -0.92837 -0.00001 -0.00003 0.00000 -0.00002 -0.92839 D16 3.04585 0.00000 -0.00005 0.00004 -0.00001 3.04584 D17 -1.18713 0.00000 -0.00005 0.00003 -0.00002 -1.18715 D18 0.92937 0.00000 -0.00004 0.00002 -0.00003 0.92935 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.073794D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454523 -0.219151 0.000264 2 6 0 0.331984 0.602414 -1.423947 3 1 0 -0.018172 0.094626 -2.324556 4 1 0 -0.014629 1.637472 -1.432586 5 1 0 1.419213 0.552906 -1.342628 6 6 0 0.329416 -1.864600 -0.001529 7 1 0 -0.018485 -2.389950 0.889833 8 1 0 -0.021079 -2.389232 -0.892303 9 1 0 1.416791 -1.771089 -0.003092 10 6 0 0.334885 0.600778 1.423837 11 1 0 -0.012139 1.635673 1.434705 12 1 0 -0.013020 0.091581 2.324525 13 1 0 1.421941 0.551844 1.339986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822619 0.000000 3 H 2.386136 1.091584 0.000000 4 H 2.386130 1.091586 1.782133 0.000000 5 H 2.431114 1.091389 1.800077 1.800078 0.000000 6 C 1.822653 2.847707 3.058731 3.798789 2.971622 7 H 2.386175 3.798770 4.062686 4.649062 3.963743 8 H 2.386169 3.058962 2.867212 4.062794 3.306571 9 H 2.431119 2.971389 3.305935 3.963673 2.682408 10 C 1.822637 2.847785 3.798853 3.058765 2.971764 11 H 2.386146 3.059074 4.062869 2.867293 3.306770 12 H 2.386141 3.798818 4.649085 4.062717 3.963852 13 H 2.431132 2.971512 3.963816 3.305976 2.682615 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091588 1.782139 0.000000 9 H 1.091390 1.800089 1.800075 0.000000 10 C 2.847769 3.058511 3.798865 2.971935 0.000000 11 H 3.798860 4.062335 4.649183 3.964231 1.091581 12 H 3.058502 2.866421 4.062325 3.306312 1.091586 13 H 2.971948 3.306300 3.964259 2.683263 1.091382 11 12 13 11 H 0.000000 12 H 1.782133 0.000000 13 H 1.800067 1.800075 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 0.000018 -0.000023 -0.521169 2 6 0 -0.997177 -1.307223 0.265451 3 1 0 -2.024380 -1.184691 -0.082967 4 1 0 -0.607414 -2.265526 -0.082831 5 1 0 -0.939472 -1.231437 1.352675 6 6 0 -0.633564 1.517175 0.265436 7 1 0 -0.013526 2.345448 -0.082517 8 1 0 -1.658171 1.659038 -0.083303 9 1 0 -0.597327 1.429061 1.352660 10 6 0 1.630712 -0.209916 0.265462 11 1 0 2.038417 -1.160561 -0.083249 12 1 0 2.265574 0.607036 -0.082531 13 1 0 1.536185 -0.198216 1.352680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073593 5.9070625 3.6664698 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 185.9412901467 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= 0.985991 0.000006 0.000002 0.166800 Ang= 19.20 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274536 A.U. after 4 cycles NFock= 4 Conv=0.43D-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 -0.000002575 0.000001415 0.000008504 2 6 0.000000199 0.000009026 -0.000004154 3 1 -0.000000406 -0.000001152 0.000000804 4 1 0.000001372 -0.000000971 -0.000000283 5 1 -0.000004802 0.000002374 0.000000514 6 6 0.000000148 -0.000003605 -0.000008767 7 1 -0.000000961 -0.000001097 -0.000000117 8 1 0.000000931 0.000003802 0.000000653 9 1 -0.000000207 -0.000000135 0.000008498 10 6 0.000000396 -0.000009327 -0.000004636 11 1 0.000000561 0.000001614 -0.000001243 12 1 0.000000234 0.000000432 -0.000001269 13 1 0.000005112 -0.000002376 0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009327 RMS 0.000003730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008340 RMS 0.000003336 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.76D-07 DEPred=-1.07D-09 R= 5.37D+02 Trust test= 5.37D+02 RLast= 1.77D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00600 0.02376 0.03140 0.04594 Eigenvalues --- 0.06615 0.07626 0.07858 0.07956 0.08365 Eigenvalues --- 0.09842 0.10108 0.14260 0.15856 0.15937 Eigenvalues --- 0.16000 0.16005 0.16521 0.16816 0.20932 Eigenvalues --- 0.21626 0.28444 0.33370 0.36745 0.36999 Eigenvalues --- 0.37209 0.37221 0.37230 0.37398 0.38609 Eigenvalues --- 0.41917 0.66025 2.17807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.39834547D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.53214 0.39269 0.71658 -0.21552 -0.42588 Iteration 1 RMS(Cart)= 0.00006242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44425 0.00001 0.00001 0.00000 0.00001 3.44426 R2 3.44432 0.00000 0.00002 0.00000 0.00002 3.44433 R3 3.44429 -0.00001 -0.00001 0.00001 0.00000 3.44429 R4 2.06279 0.00000 0.00001 0.00000 0.00000 2.06280 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06279 0.00000 0.00001 0.00000 0.00000 2.06280 R8 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R9 2.06243 0.00000 0.00001 -0.00001 0.00000 2.06243 R10 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06279 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 A1 1.79319 0.00001 0.00000 0.00000 -0.00001 1.79318 A2 1.79327 0.00000 0.00002 0.00001 0.00003 1.79330 A3 1.79323 -0.00001 0.00000 0.00000 0.00000 1.79323 A4 1.87192 0.00000 -0.00001 0.00001 -0.00001 1.87191 A5 1.87191 0.00000 -0.00001 0.00000 -0.00001 1.87190 A6 1.92966 0.00000 0.00001 0.00000 0.00001 1.92967 A7 1.90997 0.00000 0.00001 -0.00001 0.00000 1.90997 A8 1.93899 0.00000 -0.00001 0.00002 0.00000 1.93899 A9 1.93898 0.00000 0.00001 -0.00001 0.00000 1.93898 A10 1.87193 0.00000 -0.00002 0.00001 0.00000 1.87192 A11 1.87191 0.00000 -0.00001 0.00001 0.00000 1.87192 A12 1.92962 0.00000 0.00003 -0.00004 -0.00001 1.92961 A13 1.90998 0.00000 0.00001 -0.00001 0.00000 1.90998 A14 1.93900 0.00000 -0.00001 0.00002 0.00000 1.93901 A15 1.93898 0.00000 0.00000 0.00001 0.00001 1.93899 A16 1.87191 0.00000 -0.00001 0.00001 -0.00001 1.87190 A17 1.87190 0.00000 -0.00002 0.00000 -0.00002 1.87188 A18 1.92967 0.00000 0.00000 0.00002 0.00002 1.92969 A19 1.90997 0.00000 0.00001 -0.00001 0.00000 1.90998 A20 1.93898 0.00000 0.00001 -0.00001 0.00000 1.93898 A21 1.93899 0.00000 0.00001 -0.00001 0.00000 1.93899 D1 1.18766 0.00000 0.00002 0.00001 0.00003 1.18769 D2 -3.04533 0.00000 0.00002 0.00001 0.00002 -3.04531 D3 -0.92884 0.00000 0.00003 -0.00001 0.00002 -0.92882 D4 3.04543 0.00000 0.00002 0.00001 0.00003 3.04545 D5 -1.18757 0.00000 0.00002 0.00001 0.00002 -1.18754 D6 0.92892 0.00000 0.00003 -0.00001 0.00002 0.92895 D7 3.04492 0.00000 0.00009 0.00005 0.00013 3.04505 D8 -1.18806 0.00000 0.00008 0.00005 0.00014 -1.18792 D9 0.92841 0.00001 0.00010 0.00005 0.00014 0.92855 D10 1.18712 0.00000 0.00007 0.00004 0.00011 1.18723 D11 -3.04585 0.00000 0.00007 0.00004 0.00011 -3.04574 D12 -0.92938 0.00001 0.00008 0.00004 0.00011 -0.92927 D13 1.18811 0.00000 -0.00001 0.00000 -0.00001 1.18810 D14 -3.04489 0.00000 -0.00001 -0.00001 -0.00002 -3.04491 D15 -0.92839 0.00000 -0.00001 -0.00001 -0.00003 -0.92841 D16 3.04584 0.00000 -0.00001 0.00000 -0.00001 3.04583 D17 -1.18715 0.00000 -0.00001 -0.00001 -0.00002 -1.18717 D18 0.92935 0.00000 -0.00001 -0.00001 -0.00002 0.92932 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.520710D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454513 -0.219137 0.000276 2 6 0 0.331965 0.602406 -1.423970 3 1 0 -0.018241 0.094620 -2.324562 4 1 0 -0.014630 1.637471 -1.432596 5 1 0 1.419197 0.552881 -1.342699 6 6 0 0.329425 -1.864596 -0.001521 7 1 0 -0.018564 -2.389985 0.889785 8 1 0 -0.020984 -2.389186 -0.892356 9 1 0 1.416802 -1.771072 -0.002968 10 6 0 0.334903 0.600781 1.423851 11 1 0 -0.012109 1.635678 1.434714 12 1 0 -0.013029 0.091580 2.324528 13 1 0 1.421959 0.551831 1.340027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822624 0.000000 3 H 2.386137 1.091584 0.000000 4 H 2.386130 1.091587 1.782135 0.000000 5 H 2.431128 1.091390 1.800080 1.800077 0.000000 6 C 1.822662 2.847712 3.058745 3.798792 2.971626 7 H 2.386181 3.798781 4.062670 4.649072 3.963786 8 H 2.386179 3.058890 2.867144 4.062741 3.306462 9 H 2.431117 2.971450 3.306048 3.963710 2.682469 10 C 1.822638 2.847823 3.798882 3.058788 2.971832 11 H 2.386142 3.059103 4.062887 2.867311 3.306827 12 H 2.386127 3.798842 4.649094 4.062728 3.963915 13 H 2.431146 2.971586 3.963891 3.306031 2.682727 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091589 1.782142 0.000000 9 H 1.091393 1.800094 1.800084 0.000000 10 C 2.847771 3.058570 3.798864 2.971869 0.000000 11 H 3.798860 4.062383 4.649179 3.964172 1.091580 12 H 3.058497 2.866476 4.062340 3.306225 1.091587 13 H 2.971953 3.306373 3.964240 2.683196 1.091381 11 12 13 11 H 0.000000 12 H 1.782136 0.000000 13 H 1.800067 1.800073 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 0.000019 -0.000038 -0.521164 2 6 0 -1.173729 -1.151346 0.265452 3 1 0 -2.172876 -0.883324 -0.083008 4 1 0 -0.924858 -2.155509 -0.082803 5 1 0 -1.105828 -1.084566 1.352678 6 6 0 -0.410311 1.592130 0.265428 7 1 0 0.321629 2.323346 -0.082629 8 1 0 -1.404192 1.878856 -0.083218 9 1 0 -0.386907 1.499770 1.352654 10 6 0 1.584008 -0.440724 0.265465 11 1 0 1.851711 -1.439872 -0.083228 12 1 0 2.329054 0.277147 -0.082572 13 1 0 1.492155 -0.415606 1.352683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073822 5.9069779 3.6664361 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 185.9408132234 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= 0.997432 0.000005 -0.000002 0.071616 Ang= 8.21 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275848 A.U. after 4 cycles NFock= 4 Conv=0.78D-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 -0.000001413 -0.000006874 0.000011154 2 6 0.000001078 0.000010609 -0.000000648 3 1 -0.000000523 -0.000000991 0.000000731 4 1 0.000001243 -0.000001415 -0.000001229 5 1 0.000003342 -0.000002841 0.000002309 6 6 0.000001713 0.000002524 -0.000004404 7 1 -0.000000164 0.000000567 -0.000000460 8 1 -0.000000102 0.000003360 0.000001592 9 1 -0.000003693 -0.000003784 -0.000000365 10 6 -0.000001432 -0.000004264 -0.000003917 11 1 -0.000001012 0.000003086 0.000000194 12 1 -0.000000242 0.000000758 -0.000002271 13 1 0.000001204 -0.000000735 -0.000002687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011154 RMS 0.000003403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008533 RMS 0.000002815 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.31D-06 DEPred=-1.52D-09 R= 8.63D+02 TightC=F SS= 1.41D+00 RLast= 3.20D-04 DXNew= 1.0607D-01 9.5918D-04 Trust test= 8.63D+02 RLast= 3.20D-04 DXMaxT set to 6.31D-02 ITU= 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00614 0.01213 0.02448 0.03022 0.05749 Eigenvalues --- 0.07467 0.07814 0.07873 0.07950 0.08318 Eigenvalues --- 0.09714 0.12971 0.14109 0.15812 0.15935 Eigenvalues --- 0.15999 0.16202 0.16764 0.17316 0.20291 Eigenvalues --- 0.23289 0.29145 0.31323 0.35520 0.37157 Eigenvalues --- 0.37200 0.37221 0.37230 0.37424 0.37935 Eigenvalues --- 0.42692 0.66864 2.17634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.40171 0.06753 0.23723 0.37113 -0.07760 Iteration 1 RMS(Cart)= 0.00004511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44426 0.00000 0.00001 0.00000 0.00000 3.44426 R2 3.44433 0.00000 -0.00001 0.00000 -0.00001 3.44433 R3 3.44429 -0.00001 0.00000 0.00000 0.00000 3.44429 R4 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R8 2.06280 0.00000 0.00000 0.00000 -0.00001 2.06280 R9 2.06243 0.00000 0.00000 -0.00001 0.00000 2.06243 R10 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 2.06241 0.00000 0.00001 0.00000 0.00001 2.06242 A1 1.79318 0.00000 0.00001 -0.00001 0.00001 1.79319 A2 1.79330 -0.00001 -0.00003 -0.00001 -0.00004 1.79326 A3 1.79323 0.00001 0.00001 0.00000 0.00000 1.79323 A4 1.87191 0.00000 -0.00001 0.00000 -0.00001 1.87190 A5 1.87190 0.00000 0.00000 0.00001 0.00001 1.87191 A6 1.92967 0.00000 0.00000 -0.00002 -0.00002 1.92965 A7 1.90997 0.00000 0.00001 0.00000 0.00001 1.90998 A8 1.93899 0.00000 -0.00001 0.00001 0.00000 1.93899 A9 1.93898 0.00000 0.00001 0.00001 0.00001 1.93899 A10 1.87192 0.00000 -0.00001 0.00001 -0.00001 1.87191 A11 1.87192 0.00000 -0.00001 0.00000 -0.00001 1.87190 A12 1.92961 0.00001 0.00003 -0.00001 0.00003 1.92964 A13 1.90998 0.00000 0.00001 0.00000 0.00001 1.90999 A14 1.93901 0.00000 -0.00001 0.00000 -0.00001 1.93900 A15 1.93899 0.00000 -0.00001 0.00000 0.00000 1.93898 A16 1.87190 0.00000 -0.00001 0.00001 0.00000 1.87190 A17 1.87188 0.00000 0.00001 0.00000 0.00001 1.87189 A18 1.92969 0.00000 -0.00002 0.00000 -0.00002 1.92966 A19 1.90998 0.00000 0.00001 0.00000 0.00001 1.90999 A20 1.93898 0.00000 0.00000 0.00000 0.00000 1.93899 A21 1.93899 0.00000 0.00001 0.00000 0.00001 1.93900 D1 1.18769 0.00000 -0.00004 0.00000 -0.00004 1.18765 D2 -3.04531 0.00000 -0.00003 0.00000 -0.00003 -3.04534 D3 -0.92882 0.00000 -0.00002 0.00000 -0.00002 -0.92884 D4 3.04545 0.00000 -0.00004 -0.00001 -0.00005 3.04541 D5 -1.18754 0.00000 -0.00003 -0.00001 -0.00004 -1.18758 D6 0.92895 0.00000 -0.00002 -0.00001 -0.00003 0.92891 D7 3.04505 0.00000 -0.00008 0.00001 -0.00007 3.04498 D8 -1.18792 0.00000 -0.00008 0.00000 -0.00008 -1.18800 D9 0.92855 0.00000 -0.00008 0.00000 -0.00008 0.92848 D10 1.18723 0.00000 -0.00005 0.00002 -0.00003 1.18720 D11 -3.04574 0.00000 -0.00005 0.00002 -0.00003 -3.04577 D12 -0.92927 0.00000 -0.00005 0.00002 -0.00003 -0.92930 D13 1.18810 0.00000 0.00001 0.00000 0.00001 1.18811 D14 -3.04491 0.00000 0.00002 0.00000 0.00002 -3.04489 D15 -0.92841 0.00000 0.00003 0.00000 0.00002 -0.92839 D16 3.04583 0.00000 0.00001 -0.00001 0.00000 3.04583 D17 -1.18717 0.00000 0.00003 -0.00001 0.00001 -1.18716 D18 0.92932 0.00000 0.00003 -0.00001 0.00002 0.92934 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.107449D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454531 -0.219154 0.000272 2 6 0 0.331974 0.602421 -1.423943 3 1 0 -0.018179 0.094615 -2.324544 4 1 0 -0.014649 1.637474 -1.432586 5 1 0 1.419204 0.552915 -1.342618 6 6 0 0.329417 -1.864605 -0.001525 7 1 0 -0.018535 -2.389973 0.889807 8 1 0 -0.021033 -2.389203 -0.892335 9 1 0 1.416794 -1.771101 -0.003020 10 6 0 0.334897 0.600782 1.423830 11 1 0 -0.012129 1.635677 1.434690 12 1 0 -0.013001 0.091583 2.324519 13 1 0 1.421953 0.551842 1.339961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822626 0.000000 3 H 2.386131 1.091584 0.000000 4 H 2.386137 1.091585 1.782138 0.000000 5 H 2.431116 1.091390 1.800079 1.800083 0.000000 6 C 1.822659 2.847717 3.058722 3.798799 2.971627 7 H 2.386172 3.798778 4.062662 4.649070 3.963761 8 H 2.386164 3.058927 2.867155 4.062763 3.306523 9 H 2.431133 2.971441 3.305982 3.963720 2.682458 10 C 1.822638 2.847775 3.798839 3.058763 2.971742 11 H 2.386142 3.059054 4.062850 2.867278 3.306740 12 H 2.386132 3.798806 4.649066 4.062711 3.963828 13 H 2.431130 2.971494 3.963790 3.305971 2.682581 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091586 1.782143 0.000000 9 H 1.091390 1.800086 1.800077 0.000000 10 C 2.847771 3.058547 3.798857 2.971907 0.000000 11 H 3.798861 4.062364 4.649170 3.964211 1.091583 12 H 3.058496 2.866452 4.062328 3.306258 1.091584 13 H 2.971941 3.306345 3.964227 2.683224 1.091384 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800073 1.800079 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 0.000019 -0.000019 -0.521175 2 6 0 -0.917638 -1.364235 0.265454 3 1 0 -1.950314 -1.303010 -0.082954 4 1 0 -0.471563 -2.297652 -0.082838 5 1 0 -0.864531 -1.285147 1.352678 6 6 0 -0.722698 1.476803 0.265441 7 1 0 -0.153069 2.340495 -0.082571 8 1 0 -1.753949 1.557413 -0.083247 9 1 0 -0.681218 1.391040 1.352665 10 6 0 1.640307 -0.112540 0.265466 11 1 0 2.103835 -1.037253 -0.083248 12 1 0 2.225441 0.740733 -0.082528 13 1 0 1.545240 -0.106484 1.352685 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073104 5.9070798 3.6664734 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 185.9411134578 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= 0.994859 -0.000005 0.000000 -0.101266 Ang= -11.62 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275109 A.U. after 4 cycles NFock= 4 Conv=0.62D-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 0.000001743 -0.000004603 0.000004589 2 6 0.000000067 0.000004024 -0.000003626 3 1 -0.000000211 -0.000000382 0.000000032 4 1 0.000000961 -0.000000273 0.000000787 5 1 -0.000006858 -0.000003043 -0.000004309 6 6 -0.000000629 -0.000000023 -0.000002241 7 1 -0.000000341 0.000001840 0.000000271 8 1 0.000000301 0.000002546 0.000000285 9 1 0.000004569 0.000002033 0.000006233 10 6 -0.000001243 0.000001922 -0.000004077 11 1 0.000000317 0.000000124 -0.000000669 12 1 -0.000000435 0.000001214 0.000000959 13 1 0.000001757 -0.000005380 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006858 RMS 0.000002731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008410 RMS 0.000003181 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 7.40D-07 DEPred=-1.11D-10 R=-6.68D+03 Trust test=-6.68D+03 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- -11.39785 0.00000 0.00413 0.01112 0.02885 Eigenvalues --- 0.03487 0.07387 0.07625 0.07860 0.07977 Eigenvalues --- 0.08545 0.09799 0.10382 0.13094 0.14125 Eigenvalues --- 0.15863 0.15984 0.16094 0.16937 0.17265 Eigenvalues --- 0.20690 0.27305 0.29736 0.30949 0.35733 Eigenvalues --- 0.36962 0.37194 0.37201 0.37242 0.38218 Eigenvalues --- 0.38527 0.52861 0.90920 Eigenvalue 2 is 3.21D-06 Eigenvector: D12 D10 D11 D9 A12 1 -0.43539 -0.36155 -0.33901 -0.29001 -0.27623 D3 D7 D8 D6 A10 1 -0.22046 -0.21617 -0.19363 -0.15989 0.15618 Use linear search instead of GDIIS. RFO step: Lambda=-1.13978497D+01 EMin=-1.13978497D+01 I= 1 Eig= -1.14D+01 Dot1= 1.40D-06 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.40D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -7.37D-07. Quartic linear search produced a step of -0.99970. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02475791 RMS(Int)= 0.00047704 Iteration 2 RMS(Cart)= 0.00071855 RMS(Int)= 0.00007978 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44426 0.00000 0.00000 0.06534 0.06534 3.50960 R2 3.44433 0.00000 0.00001 0.00212 0.00213 3.44646 R3 3.44429 0.00000 0.00000 -0.07858 -0.07858 3.36570 R4 2.06280 0.00000 0.00000 -0.00592 -0.00592 2.05688 R5 2.06280 0.00000 0.00000 -0.00317 -0.00317 2.05963 R6 2.06243 -0.00001 0.00000 0.01227 0.01227 2.07469 R7 2.06279 0.00000 0.00000 -0.00680 -0.00680 2.05600 R8 2.06280 0.00000 0.00001 -0.00647 -0.00646 2.05634 R9 2.06243 0.00000 0.00000 -0.00198 -0.00197 2.06046 R10 2.06279 0.00000 -0.00001 0.00009 0.00009 2.06288 R11 2.06280 0.00000 0.00000 -0.00103 -0.00103 2.06177 R12 2.06242 0.00000 -0.00001 -0.01468 -0.01469 2.04773 A1 1.79319 0.00000 -0.00001 -0.03109 -0.03107 1.76212 A2 1.79326 0.00001 0.00004 0.00000 0.00045 1.79371 A3 1.79323 -0.00001 0.00000 0.03016 0.03016 1.82339 A4 1.87190 0.00000 0.00001 -0.00002 -0.00003 1.87187 A5 1.87191 0.00000 -0.00001 0.01438 0.01431 1.88622 A6 1.92965 0.00000 0.00002 0.00980 0.00978 1.93944 A7 1.90998 0.00000 -0.00001 -0.00169 -0.00173 1.90825 A8 1.93899 0.00000 0.00000 -0.00956 -0.00956 1.92942 A9 1.93899 0.00000 -0.00001 -0.01171 -0.01180 1.92719 A10 1.87191 0.00000 0.00001 0.00092 0.00093 1.87284 A11 1.87190 0.00000 0.00001 -0.00518 -0.00518 1.86673 A12 1.92964 0.00000 -0.00003 -0.00108 -0.00112 1.92852 A13 1.90999 0.00000 -0.00001 0.00419 0.00419 1.91417 A14 1.93900 0.00000 0.00001 0.00362 0.00363 1.94262 A15 1.93898 0.00000 0.00000 -0.00260 -0.00261 1.93637 A16 1.87190 0.00000 0.00000 -0.00699 -0.00701 1.86489 A17 1.87189 0.00000 -0.00001 -0.00279 -0.00281 1.86907 A18 1.92966 0.00000 0.00002 -0.01065 -0.01065 1.91901 A19 1.90999 0.00000 -0.00001 0.00050 0.00047 1.91045 A20 1.93899 0.00000 0.00000 0.01030 0.01026 1.94925 A21 1.93900 0.00000 -0.00001 0.00866 0.00863 1.94763 D1 1.18765 0.00000 0.00004 -0.01696 -0.01696 1.17069 D2 -3.04534 0.00000 0.00003 -0.01158 -0.01160 -3.05694 D3 -0.92884 0.00001 0.00002 -0.01107 -0.01104 -0.93989 D4 3.04541 0.00000 0.00005 0.00587 0.00593 3.05134 D5 -1.18758 0.00000 0.00004 0.01125 0.01130 -1.17629 D6 0.92891 0.00000 0.00003 0.01176 0.01185 0.94076 D7 3.04498 0.00000 0.00007 0.00230 0.00223 3.04721 D8 -1.18800 0.00000 0.00008 0.00501 0.00494 -1.18306 D9 0.92848 0.00001 0.00008 -0.00205 -0.00212 0.92636 D10 1.18720 0.00000 0.00003 0.00259 0.00276 1.18996 D11 -3.04577 0.00000 0.00003 0.00529 0.00547 -3.04031 D12 -0.92930 0.00000 0.00003 -0.00177 -0.00159 -0.93089 D13 1.18811 0.00000 -0.00001 0.01167 0.01164 1.19974 D14 -3.04489 0.00000 -0.00002 0.00726 0.00721 -3.03768 D15 -0.92839 -0.00001 -0.00002 0.00978 0.00972 -0.91867 D16 3.04583 0.00000 0.00000 -0.01243 -0.01240 3.03343 D17 -1.18716 0.00000 -0.00001 -0.01685 -0.01683 -1.20399 D18 0.92934 0.00000 -0.00002 -0.01432 -0.01432 0.91502 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.095109 0.000006 NO RMS Displacement 0.024762 0.000004 NO Predicted change in Energy=-8.903613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.453727 -0.217830 0.050602 2 6 0 0.339931 0.598694 -1.416568 3 1 0 -0.019026 0.083860 -2.305853 4 1 0 0.011719 1.637650 -1.443896 5 1 0 1.434756 0.544332 -1.355371 6 6 0 0.330172 -1.863702 -0.002336 7 1 0 0.005421 -2.405504 0.883500 8 1 0 -0.041630 -2.363737 -0.894430 9 1 0 1.415941 -1.768637 -0.032689 10 6 0 0.325084 0.602068 1.426601 11 1 0 -0.035183 1.632535 1.426082 12 1 0 -0.014012 0.098901 2.333357 13 1 0 1.402737 0.554644 1.323510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.857200 0.000000 3 H 2.415132 1.088453 0.000000 4 H 2.427544 1.089908 1.777126 0.000000 5 H 2.474675 1.097881 1.796923 1.796723 0.000000 6 C 1.823786 2.839638 3.036631 3.799865 2.974801 7 H 2.385467 3.798344 4.045924 4.665179 3.969518 8 H 2.380720 3.032197 2.825484 4.039289 3.293790 9 H 2.430555 2.945705 3.264683 3.945394 2.664520 10 C 1.781054 2.843210 3.783935 3.067634 2.995676 11 H 2.343283 3.047983 4.040543 2.870366 3.328871 12 H 2.346196 3.799606 4.639237 4.078731 3.987987 13 H 2.379804 2.939307 3.926235 3.281214 2.679092 6 7 8 9 10 6 C 0.000000 7 H 1.087988 0.000000 8 H 1.088166 1.779043 0.000000 9 H 1.090346 1.798491 1.794786 0.000000 10 C 2.849896 3.072886 3.783870 2.989940 0.000000 11 H 3.794409 4.074531 4.621148 3.975141 1.091630 12 H 3.070135 2.893873 4.060044 3.336260 1.091040 13 H 2.959165 3.302813 3.939848 2.690183 1.083611 11 12 13 11 H 0.000000 12 H 1.782030 0.000000 13 H 1.799996 1.798518 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 0.032742 0.027721 -0.519755 2 6 0 -0.510419 -1.575999 0.243298 3 1 0 -1.508685 -1.790981 -0.133503 4 1 0 0.175394 -2.356483 -0.085950 5 1 0 -0.518091 -1.510129 1.339174 6 6 0 -1.128585 1.195462 0.263761 7 1 0 -0.835854 2.197569 -0.042519 8 1 0 -2.118749 0.967846 -0.125948 9 1 0 -1.102830 1.089420 1.348632 10 6 0 1.589794 0.340006 0.286607 11 1 0 2.290130 -0.415671 -0.074136 12 1 0 1.924243 1.327921 -0.033606 13 1 0 1.465843 0.290155 1.361951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9383378 5.9057437 3.6743242 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 186.2016680232 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= 4.27D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970145 -0.005739 0.011712 -0.242176 Ang= -28.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989682 -0.006891 0.011073 -0.142688 Ang= -16.48 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.681880046 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002354389 -0.002014802 -0.024722493 2 6 0.001092290 -0.001739438 0.005926487 3 1 -0.001600624 -0.001691257 -0.000708511 4 1 -0.001633669 0.000548099 0.001545879 5 1 -0.004272202 -0.001260013 0.002310080 6 6 0.000718855 0.002645087 0.002022797 7 1 -0.000402652 -0.001681682 0.001799799 8 1 -0.001090463 -0.001006759 -0.001646563 9 1 0.000725496 0.000020688 0.000414696 10 6 0.001154304 0.003330493 0.007835310 11 1 0.001092214 0.000575434 0.001251576 12 1 0.000991236 0.000782223 0.001653396 13 1 0.005579606 0.001491927 0.002317547 ------------------------------------------------------------------- Cartesian Forces: Max 0.024722493 RMS 0.004641001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016786558 RMS 0.003383052 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 ITU= 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99950. Iteration 1 RMS(Cart)= 0.02475143 RMS(Int)= 0.00046835 Iteration 2 RMS(Cart)= 0.00071698 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50960 -0.01173 -0.06531 0.00000 -0.06531 3.44429 R2 3.44646 -0.00008 -0.00212 0.00000 -0.00212 3.44433 R3 3.36570 0.01679 0.07854 0.00000 0.07854 3.44425 R4 2.05688 0.00191 0.00591 0.00000 0.00591 2.06279 R5 2.05963 0.00098 0.00317 0.00000 0.00317 2.06280 R6 2.07469 -0.00407 -0.01226 0.00000 -0.01226 2.06243 R7 2.05600 0.00242 0.00679 0.00000 0.00679 2.06279 R8 2.05634 0.00219 0.00647 0.00000 0.00647 2.06280 R9 2.06046 0.00071 0.00198 0.00000 0.00198 2.06243 R10 2.06288 0.00018 -0.00009 0.00000 -0.00009 2.06279 R11 2.06177 0.00071 0.00103 0.00000 0.00103 2.06280 R12 2.04773 0.00526 0.01468 0.00000 0.01468 2.06240 A1 1.76212 0.00265 0.03105 0.00000 0.03105 1.79317 A2 1.79371 0.00006 -0.00041 0.00000 -0.00041 1.79330 A3 1.82339 -0.00269 -0.03014 0.00000 -0.03014 1.79324 A4 1.87187 -0.00111 0.00003 0.00000 0.00003 1.87191 A5 1.88622 -0.00213 -0.01431 0.00000 -0.01431 1.87191 A6 1.93944 -0.00360 -0.00976 0.00000 -0.00976 1.92968 A7 1.90825 0.00164 0.00172 0.00000 0.00172 1.90997 A8 1.92942 0.00235 0.00956 0.00000 0.00956 1.93898 A9 1.92719 0.00271 0.01178 0.00000 0.01178 1.93897 A10 1.87284 0.00084 -0.00092 0.00000 -0.00092 1.87192 A11 1.86673 -0.00031 0.00519 0.00000 0.00519 1.87191 A12 1.92852 -0.00001 0.00109 0.00000 0.00109 1.92961 A13 1.91417 -0.00033 -0.00419 0.00000 -0.00419 1.90998 A14 1.94262 -0.00047 -0.00362 0.00000 -0.00362 1.93901 A15 1.93637 0.00030 0.00261 0.00000 0.00261 1.93898 A16 1.86489 0.00146 0.00701 0.00000 0.00701 1.87190 A17 1.86907 0.00188 0.00280 0.00000 0.00280 1.87188 A18 1.91901 0.00420 0.01067 0.00000 0.01067 1.92968 A19 1.91045 -0.00173 -0.00048 0.00000 -0.00048 1.90998 A20 1.94925 -0.00269 -0.01026 0.00000 -0.01026 1.93899 A21 1.94763 -0.00274 -0.00864 0.00000 -0.00864 1.93899 D1 1.17069 0.00095 0.01699 0.00000 0.01699 1.18768 D2 -3.05694 0.00117 0.01162 0.00000 0.01162 -3.04532 D3 -0.93989 0.00091 0.01106 0.00000 0.01106 -0.92883 D4 3.05134 -0.00110 -0.00588 0.00000 -0.00588 3.04546 D5 -1.17629 -0.00088 -0.01125 0.00000 -0.01125 -1.18754 D6 0.94076 -0.00113 -0.01181 0.00000 -0.01181 0.92895 D7 3.04721 0.00014 -0.00216 0.00000 -0.00216 3.04505 D8 -1.18306 0.00002 -0.00486 0.00000 -0.00486 -1.18792 D9 0.92636 0.00019 0.00219 0.00000 0.00219 0.92855 D10 1.18996 -0.00003 -0.00273 0.00000 -0.00273 1.18723 D11 -3.04031 -0.00015 -0.00543 0.00000 -0.00543 -3.04574 D12 -0.93089 0.00002 0.00162 0.00000 0.00162 -0.92927 D13 1.19974 -0.00090 -0.01164 0.00000 -0.01164 1.18810 D14 -3.03768 -0.00124 -0.00723 0.00000 -0.00723 -3.04490 D15 -0.91867 -0.00096 -0.00974 0.00000 -0.00974 -0.92841 D16 3.03343 0.00115 0.01239 0.00000 0.01239 3.04582 D17 -1.20399 0.00081 0.01681 0.00000 0.01681 -1.18718 D18 0.91502 0.00109 0.01429 0.00000 0.01429 0.92931 Item Value Threshold Converged? Maximum Force 0.016787 0.000002 NO RMS Force 0.003383 0.000001 NO Maximum Displacement 0.095054 0.000006 NO RMS Displacement 0.024757 0.000004 NO Predicted change in Energy=-5.025125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454513 -0.219137 0.000302 2 6 0 0.331969 0.602404 -1.423966 3 1 0 -0.018242 0.094615 -2.324552 4 1 0 -0.014617 1.637471 -1.432601 5 1 0 1.419205 0.552877 -1.342705 6 6 0 0.329425 -1.864596 -0.001521 7 1 0 -0.018551 -2.389993 0.889782 8 1 0 -0.020994 -2.389174 -0.892357 9 1 0 1.416802 -1.771071 -0.002983 10 6 0 0.334898 0.600782 1.423852 11 1 0 -0.012121 1.635677 1.434709 12 1 0 -0.013030 0.091584 2.324532 13 1 0 1.421949 0.551833 1.340018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822641 0.000000 3 H 2.386151 1.091583 0.000000 4 H 2.386150 1.091586 1.782132 0.000000 5 H 2.431150 1.091393 1.800078 1.800075 0.000000 6 C 1.822662 2.847708 3.058734 3.798793 2.971627 7 H 2.386180 3.798781 4.062662 4.649081 3.963790 8 H 2.386176 3.058877 2.867123 4.062730 3.306456 9 H 2.431117 2.971437 3.306027 3.963701 2.682461 10 C 1.822617 2.847820 3.798875 3.058792 2.971843 11 H 2.386121 3.059097 4.062875 2.867312 3.306838 12 H 2.386106 3.798842 4.649088 4.062736 3.963926 13 H 2.431120 2.971569 3.963871 3.306017 2.682725 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 H 1.091587 1.782141 0.000000 9 H 1.091392 1.800093 1.800082 0.000000 10 C 2.847772 3.058577 3.798857 2.971878 0.000000 11 H 3.798858 4.062390 4.649165 3.964178 1.091580 12 H 3.058503 2.866490 4.062339 3.306241 1.091586 13 H 2.971946 3.306372 3.964228 2.683199 1.091377 11 12 13 11 H 0.000000 12 H 1.782136 0.000000 13 H 1.800067 1.800072 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 0.000041 -0.000033 -0.521164 2 6 0 -1.152858 -1.172252 0.265441 3 1 0 -2.156652 -0.922224 -0.083034 4 1 0 -0.885987 -2.171785 -0.082804 5 1 0 -1.086190 -1.104266 1.352672 6 6 0 -0.438868 1.584496 0.265428 7 1 0 0.279813 2.328755 -0.082608 8 1 0 -1.437736 1.853304 -0.083239 9 1 0 -0.413833 1.492565 1.352653 10 6 0 1.591661 -0.412191 0.265475 11 1 0 1.877274 -1.406365 -0.083222 12 1 0 2.323695 0.318951 -0.082547 13 1 0 1.499352 -0.388733 1.352689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073911 5.9069829 3.6664409 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 185.9409279561 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000001 0.000006 -0.008986 Ang= -1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972282 0.005841 -0.011655 0.233449 Ang= 27.04 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275865 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 -0.000001905 -0.000027519 -0.000012804 2 6 0.000001435 0.000009587 0.000002666 3 1 -0.000001159 -0.000001836 0.000000697 4 1 0.000000250 -0.000000937 -0.000000598 5 1 0.000001149 -0.000001573 0.000004606 6 6 0.000002499 0.000010611 0.000000853 7 1 -0.000000185 0.000001608 0.000000490 8 1 -0.000000429 0.000002147 0.000001147 9 1 -0.000005983 -0.000002523 0.000000150 10 6 -0.000001623 0.000004073 0.000003197 11 1 -0.000000685 0.000003371 0.000000067 12 1 0.000000061 0.000002134 0.000000135 13 1 0.000006575 0.000000857 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027519 RMS 0.000005814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012943 RMS 0.000004252 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 15 ITU= 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00679 0.01868 0.03516 0.04295 Eigenvalues --- 0.06760 0.07549 0.07791 0.07942 0.08299 Eigenvalues --- 0.09464 0.12044 0.13764 0.15222 0.15732 Eigenvalues --- 0.15948 0.16099 0.16759 0.18232 0.20501 Eigenvalues --- 0.23332 0.24804 0.30653 0.34762 0.36789 Eigenvalues --- 0.37098 0.37205 0.37295 0.37917 0.38188 Eigenvalues --- 0.40396 0.50909 1.13886 RFO step: Lambda=-5.76338248D-07 EMin= 4.96611286D-05 Quartic linear search produced a step of -0.00657. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.02212666 RMS(Int)= 0.00031284 Iteration 2 RMS(Cart)= 0.00030521 RMS(Int)= 0.00005553 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44429 0.00000 0.00000 0.00054 0.00054 3.44483 R2 3.44433 -0.00001 0.00000 0.00656 0.00656 3.45090 R3 3.44425 0.00001 0.00000 0.00311 0.00311 3.44736 R4 2.06279 0.00000 0.00000 -0.00083 -0.00083 2.06196 R5 2.06280 0.00000 0.00000 -0.00370 -0.00370 2.05910 R6 2.06243 0.00000 0.00000 -0.00323 -0.00323 2.05921 R7 2.06279 0.00000 0.00000 -0.00179 -0.00179 2.06100 R8 2.06280 0.00000 0.00000 -0.00594 -0.00594 2.05686 R9 2.06243 -0.00001 0.00000 -0.00377 -0.00377 2.05866 R10 2.06279 0.00000 0.00000 0.00248 0.00248 2.06527 R11 2.06280 0.00000 0.00000 -0.00493 -0.00493 2.05787 R12 2.06240 0.00001 0.00000 -0.00026 -0.00026 2.06214 A1 1.79317 0.00001 0.00000 0.00392 0.00389 1.79706 A2 1.79330 -0.00001 0.00000 -0.01337 -0.01336 1.77993 A3 1.79324 0.00000 0.00000 -0.00213 -0.00212 1.79112 A4 1.87191 0.00000 0.00000 -0.00652 -0.00664 1.86527 A5 1.87191 0.00000 0.00000 0.00932 0.00935 1.88126 A6 1.92968 -0.00001 0.00000 -0.02473 -0.02482 1.90485 A7 1.90997 0.00000 0.00000 0.00525 0.00525 1.91522 A8 1.93898 0.00000 0.00000 -0.00055 -0.00080 1.93818 A9 1.93897 0.00000 0.00000 0.01687 0.01693 1.95590 A10 1.87192 0.00000 0.00000 -0.00436 -0.00436 1.86756 A11 1.87191 0.00000 0.00000 -0.00533 -0.00533 1.86658 A12 1.92961 0.00000 0.00000 0.01401 0.01402 1.94363 A13 1.90998 0.00000 0.00000 0.00407 0.00406 1.91404 A14 1.93901 0.00000 0.00000 -0.00938 -0.00936 1.92965 A15 1.93898 0.00000 0.00000 0.00097 0.00096 1.93995 A16 1.87190 0.00000 0.00000 0.00283 0.00281 1.87471 A17 1.87188 0.00000 0.00000 0.00024 0.00020 1.87208 A18 1.92968 0.00000 0.00000 -0.02268 -0.02272 1.90696 A19 1.90998 0.00000 0.00000 0.00583 0.00581 1.91579 A20 1.93899 0.00000 0.00000 0.00743 0.00740 1.94639 A21 1.93899 0.00000 0.00000 0.00611 0.00604 1.94504 D1 1.18768 0.00000 0.00000 0.01452 0.01463 1.20231 D2 -3.04532 0.00000 0.00000 0.02208 0.02211 -3.02321 D3 -0.92883 0.00000 0.00000 0.03391 0.03378 -0.89504 D4 3.04546 0.00000 0.00000 0.00938 0.00948 3.05494 D5 -1.18754 0.00000 0.00000 0.01694 0.01696 -1.17058 D6 0.92895 0.00000 0.00000 0.02877 0.02863 0.95758 D7 3.04505 -0.00001 0.00000 0.02100 0.02098 3.06604 D8 -1.18792 -0.00001 0.00000 0.02078 0.02079 -1.16713 D9 0.92855 -0.00001 0.00000 0.02690 0.02691 0.95546 D10 1.18723 0.00001 0.00000 0.03475 0.03474 1.22197 D11 -3.04574 0.00000 0.00000 0.03453 0.03454 -3.01120 D12 -0.92927 0.00000 0.00000 0.04065 0.04066 -0.88861 D13 1.18810 0.00000 0.00000 -0.00007 -0.00008 1.18803 D14 -3.04490 0.00000 0.00000 0.00829 0.00826 -3.03665 D15 -0.92841 0.00000 0.00000 0.00250 0.00250 -0.92591 D16 3.04582 0.00000 0.00000 -0.00057 -0.00055 3.04527 D17 -1.18718 0.00000 0.00000 0.00779 0.00778 -1.17940 D18 0.92931 0.00000 0.00000 0.00200 0.00202 0.93134 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.070303 0.000006 NO RMS Displacement 0.022132 0.000004 NO Predicted change in Energy=-3.166707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.461142 -0.223700 -0.000731 2 6 0 0.325642 0.610193 -1.418000 3 1 0 -0.031138 0.108229 -2.318738 4 1 0 -0.005850 1.648174 -1.419452 5 1 0 1.408187 0.526328 -1.325929 6 6 0 0.334688 -1.867300 0.000932 7 1 0 -0.034761 -2.399653 0.878196 8 1 0 0.007983 -2.378909 -0.902523 9 1 0 1.420280 -1.782513 0.033918 10 6 0 0.334231 0.605813 1.416037 11 1 0 -0.016203 1.640931 1.427833 12 1 0 0.002044 0.094233 2.318151 13 1 0 1.418219 0.551448 1.302816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822926 0.000000 3 H 2.380806 1.091141 0.000000 4 H 2.392483 1.089630 1.783476 0.000000 5 H 2.411034 1.089686 1.797813 1.807426 0.000000 6 C 1.826136 2.855070 3.068780 3.806838 2.939798 7 H 2.385181 3.802839 4.063234 4.654560 3.937211 8 H 2.382905 3.049813 2.862351 4.060149 3.252729 9 H 2.443532 3.005219 3.349106 3.989455 2.679566 10 C 1.824265 2.834053 3.785449 3.040094 2.945858 11 H 2.390736 3.045989 4.047987 2.847313 3.294607 12 H 2.385967 3.785466 4.637029 4.047774 3.929792 13 H 2.414971 2.932578 3.925905 3.262135 2.628884 6 7 8 9 10 6 C 0.000000 7 H 1.090635 0.000000 8 H 1.088444 1.781353 0.000000 9 H 1.089398 1.791874 1.796439 0.000000 10 C 2.849353 3.075428 3.793511 2.965445 0.000000 11 H 3.803533 4.077839 4.646533 3.965660 1.092892 12 H 3.054140 2.879982 4.060691 3.278917 1.088978 13 H 2.952843 3.316693 3.929284 2.656592 1.091240 11 12 13 11 H 0.000000 12 H 1.784734 0.000000 13 H 1.805594 1.801528 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 -0.001928 -0.002523 -0.525279 2 6 0 0.989316 -1.310143 0.268840 3 1 0 0.596482 -2.264514 -0.085345 4 1 0 2.021224 -1.192002 -0.060555 5 1 0 0.892638 -1.224416 1.350838 6 6 0 -1.636506 -0.189214 0.267232 7 1 0 -2.266436 0.618734 -0.106791 8 1 0 -2.038677 -1.147294 -0.056887 9 1 0 -1.558808 -0.142528 1.352852 10 6 0 0.655086 1.504131 0.266091 11 1 0 1.682655 1.635027 -0.082305 12 1 0 0.042803 2.339318 -0.070728 13 1 0 0.611598 1.389403 1.350411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9479746 5.8662968 3.6745817 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 185.9911175008 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= 0.759088 0.001405 -0.000073 -0.650987 Ang= 81.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=18962804. 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) = -517.683077434 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000614018 0.000415226 0.001163151 2 6 -0.000220096 -0.004543592 0.000331910 3 1 0.000182777 0.000528894 -0.000762028 4 1 0.000068225 0.000994531 0.000414649 5 1 0.001275944 0.001893699 -0.001375674 6 6 -0.001291287 0.001584769 0.001211997 7 1 -0.000806761 -0.000465899 0.000267419 8 1 -0.000574220 -0.001428662 -0.001483265 9 1 0.001356456 0.001492543 -0.000555841 10 6 0.000043751 -0.000167946 -0.002479802 11 1 0.000513216 -0.000961547 0.000055287 12 1 -0.000150726 -0.000398785 0.001623929 13 1 0.000216738 0.001056768 0.001588268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004543592 RMS 0.001253527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003404234 RMS 0.001080957 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 DE= 1.98D-04 DEPred=-3.17D-07 R=-6.27D+02 Trust test=-6.27D+02 RLast= 1.06D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99850. Iteration 1 RMS(Cart)= 0.02205969 RMS(Int)= 0.00030429 Iteration 2 RMS(Cart)= 0.00030634 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44483 0.00113 -0.00054 0.00000 -0.00054 3.44429 R2 3.45090 -0.00164 -0.00655 0.00000 -0.00655 3.44434 R3 3.44736 0.00067 -0.00311 0.00000 -0.00311 3.44425 R4 2.06196 0.00033 0.00083 0.00000 0.00083 2.06279 R5 2.05910 0.00093 0.00369 0.00000 0.00369 2.06279 R6 2.05921 0.00101 0.00322 0.00000 0.00322 2.06243 R7 2.06100 0.00072 0.00179 0.00000 0.00179 2.06279 R8 2.05686 0.00208 0.00593 0.00000 0.00593 2.06279 R9 2.05866 0.00145 0.00376 0.00000 0.00376 2.06243 R10 2.06527 -0.00108 -0.00247 0.00000 -0.00247 2.06279 R11 2.05787 0.00158 0.00492 0.00000 0.00492 2.06279 R12 2.06214 0.00000 0.00026 0.00000 0.00026 2.06240 A1 1.79706 -0.00087 -0.00388 0.00000 -0.00388 1.79317 A2 1.77993 0.00118 0.01334 0.00000 0.01334 1.79328 A3 1.79112 0.00002 0.00212 0.00000 0.00212 1.79324 A4 1.86527 0.00108 0.00663 0.00000 0.00663 1.87190 A5 1.88126 -0.00124 -0.00934 0.00000 -0.00934 1.87192 A6 1.90485 0.00340 0.02479 0.00000 0.02479 1.92964 A7 1.91522 -0.00037 -0.00524 0.00000 -0.00524 1.90998 A8 1.93818 -0.00108 0.00080 0.00000 0.00080 1.93898 A9 1.95590 -0.00163 -0.01690 0.00000 -0.01690 1.93900 A10 1.86756 0.00012 0.00435 0.00000 0.00435 1.87192 A11 1.86658 0.00091 0.00533 0.00000 0.00533 1.87190 A12 1.94363 -0.00212 -0.01400 0.00000 -0.01400 1.92963 A13 1.91404 -0.00040 -0.00405 0.00000 -0.00405 1.90999 A14 1.92965 0.00115 0.00935 0.00000 0.00935 1.93899 A15 1.93995 0.00031 -0.00096 0.00000 -0.00096 1.93899 A16 1.87471 -0.00041 -0.00280 0.00000 -0.00280 1.87190 A17 1.87208 0.00041 -0.00020 0.00000 -0.00020 1.87188 A18 1.90696 0.00285 0.02269 0.00000 0.02269 1.92965 A19 1.91579 -0.00041 -0.00580 0.00000 -0.00580 1.90999 A20 1.94639 -0.00112 -0.00739 0.00000 -0.00739 1.93900 A21 1.94504 -0.00119 -0.00604 0.00000 -0.00604 1.93900 D1 1.20231 0.00046 -0.01461 0.00000 -0.01461 1.18770 D2 -3.02321 -0.00004 -0.02208 0.00000 -0.02208 -3.04528 D3 -0.89504 -0.00076 -0.03373 0.00000 -0.03373 -0.92878 D4 3.05494 0.00059 -0.00947 0.00000 -0.00947 3.04547 D5 -1.17058 0.00008 -0.01693 0.00000 -0.01693 -1.18751 D6 0.95758 -0.00063 -0.02859 0.00000 -0.02859 0.92899 D7 3.06604 0.00049 -0.02095 0.00000 -0.02095 3.04509 D8 -1.16713 0.00056 -0.02076 0.00000 -0.02076 -1.18789 D9 0.95546 0.00026 -0.02687 0.00000 -0.02687 0.92859 D10 1.22197 -0.00052 -0.03469 0.00000 -0.03469 1.18728 D11 -3.01120 -0.00046 -0.03449 0.00000 -0.03449 -3.04569 D12 -0.88861 -0.00075 -0.04060 0.00000 -0.04060 -0.92921 D13 1.18803 0.00047 0.00008 0.00000 0.00008 1.18810 D14 -3.03665 -0.00001 -0.00825 0.00000 -0.00825 -3.04489 D15 -0.92591 0.00043 -0.00250 0.00000 -0.00250 -0.92840 D16 3.04527 -0.00010 0.00055 0.00000 0.00055 3.04582 D17 -1.17940 -0.00058 -0.00777 0.00000 -0.00777 -1.18717 D18 0.93134 -0.00015 -0.00202 0.00000 -0.00202 0.92932 Item Value Threshold Converged? Maximum Force 0.003404 0.000002 NO RMS Force 0.001081 0.000001 NO Maximum Displacement 0.070197 0.000006 NO RMS Displacement 0.022099 0.000004 NO Predicted change in Energy=-2.521335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454523 -0.219144 0.000300 2 6 0 0.331959 0.602416 -1.423957 3 1 0 -0.018261 0.094635 -2.324544 4 1 0 -0.014604 1.637488 -1.432582 5 1 0 1.419189 0.552838 -1.342679 6 6 0 0.329433 -1.864600 -0.001518 7 1 0 -0.018576 -2.390008 0.889765 8 1 0 -0.020951 -2.389159 -0.892373 9 1 0 1.416808 -1.771088 -0.002927 10 6 0 0.334897 0.600789 1.423840 11 1 0 -0.012127 1.635685 1.434699 12 1 0 -0.013007 0.091588 2.324523 13 1 0 1.421944 0.551832 1.339962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822642 0.000000 3 H 2.386144 1.091582 0.000000 4 H 2.386160 1.091583 1.782134 0.000000 5 H 2.431120 1.091390 1.800075 1.800086 0.000000 6 C 1.822668 2.847720 3.058749 3.798806 2.971580 7 H 2.386179 3.798787 4.062664 4.649089 3.963750 8 H 2.386171 3.058863 2.867116 4.062726 3.306375 9 H 2.431136 2.971488 3.306093 3.963740 2.682456 10 C 1.822620 2.847799 3.798855 3.058764 2.971804 11 H 2.386127 3.059077 4.062853 2.867282 3.306819 12 H 2.386106 3.798822 4.649071 4.062713 3.963875 13 H 2.431096 2.971511 3.963814 3.305952 2.682643 6 7 8 9 10 6 C 0.000000 7 H 1.091581 0.000000 8 H 1.091583 1.782140 0.000000 9 H 1.091389 1.800080 1.800076 0.000000 10 C 2.847775 3.058602 3.798850 2.971868 0.000000 11 H 3.798865 4.062413 4.649162 3.964180 1.091582 12 H 3.058497 2.866510 4.062337 3.306200 1.091582 13 H 2.971918 3.306388 3.964176 2.683158 1.091377 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800075 1.800074 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 0.000038 -0.000028 -0.521170 2 6 0 -1.074348 -1.244597 0.265446 3 1 0 -2.092250 -1.060241 -0.083037 4 1 0 -0.743170 -2.224709 -0.082770 5 1 0 -1.012231 -1.172366 1.352671 6 6 0 -0.540756 1.552685 0.265430 7 1 0 0.128092 2.342011 -0.082645 8 1 0 -1.554974 1.756085 -0.083200 9 1 0 -0.509762 1.462609 1.352654 10 6 0 1.615046 -0.308050 0.265476 11 1 0 1.964569 -1.281598 -0.083221 12 1 0 2.298094 0.469054 -0.082529 13 1 0 1.521367 -0.290632 1.352686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073330 5.9070395 3.6664532 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 185.9409986074 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 0.000002 -0.000001 -0.032462 Ang= 3.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779820 -0.001404 0.000028 0.626002 Ang= -77.51 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273317 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 -0.000003817 -0.000043787 -0.000024289 2 6 0.000000312 0.000003548 0.000002979 3 1 -0.000000318 -0.000002692 -0.000000608 4 1 0.000000279 0.000000862 0.000000075 5 1 -0.000000129 0.000008133 0.000004110 6 6 0.000000820 0.000016819 0.000005310 7 1 -0.000001334 0.000000624 0.000001933 8 1 -0.000000059 0.000001714 -0.000000956 9 1 -0.000006984 0.000001240 0.000001948 10 6 -0.000002710 0.000009394 0.000004038 11 1 0.000001307 0.000001329 -0.000001606 12 1 0.000000157 0.000000724 0.000002486 13 1 0.000012477 0.000002092 0.000004581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043787 RMS 0.000009221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024057 RMS 0.000007060 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 17 15 ITU= 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99994. Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44429 0.00000 0.00000 0.00000 0.00000 3.44429 R2 3.44434 -0.00002 -0.00001 0.00000 -0.00001 3.44433 R3 3.44425 0.00002 0.00000 0.00000 0.00000 3.44425 R4 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R5 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R8 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R9 2.06243 -0.00001 0.00001 0.00000 0.00001 2.06243 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R12 2.06240 0.00001 0.00000 0.00000 0.00000 2.06240 A1 1.79317 0.00002 -0.00001 0.00000 -0.00001 1.79317 A2 1.79328 -0.00002 0.00002 0.00000 0.00002 1.79330 A3 1.79324 0.00000 0.00000 0.00000 0.00000 1.79324 A4 1.87190 0.00000 0.00001 0.00000 0.00001 1.87191 A5 1.87192 0.00000 -0.00001 0.00000 -0.00001 1.87191 A6 1.92964 0.00000 0.00004 0.00000 0.00004 1.92968 A7 1.90998 0.00000 -0.00001 0.00000 -0.00001 1.90997 A8 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A9 1.93900 0.00000 -0.00003 0.00000 -0.00003 1.93897 A10 1.87192 0.00000 0.00001 0.00000 0.00001 1.87192 A11 1.87190 0.00000 0.00001 0.00000 0.00001 1.87191 A12 1.92963 0.00000 -0.00002 0.00000 -0.00002 1.92961 A13 1.90999 0.00000 -0.00001 0.00000 -0.00001 1.90998 A14 1.93899 0.00000 0.00001 0.00000 0.00001 1.93901 A15 1.93899 0.00000 0.00000 0.00000 0.00000 1.93898 A16 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A17 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A18 1.92965 0.00001 0.00003 0.00000 0.00003 1.92968 A19 1.90999 0.00000 -0.00001 0.00000 -0.00001 1.90998 A20 1.93900 0.00000 -0.00001 0.00000 -0.00001 1.93899 A21 1.93900 0.00000 -0.00001 0.00000 -0.00001 1.93899 D1 1.18770 0.00000 -0.00002 0.00000 -0.00002 1.18768 D2 -3.04528 0.00000 -0.00003 0.00000 -0.00003 -3.04532 D3 -0.92878 0.00000 -0.00005 0.00000 -0.00005 -0.92883 D4 3.04547 0.00000 -0.00001 0.00000 -0.00001 3.04546 D5 -1.18751 0.00000 -0.00003 0.00000 -0.00003 -1.18754 D6 0.92899 -0.00001 -0.00004 0.00000 -0.00004 0.92895 D7 3.04509 -0.00001 -0.00003 0.00000 -0.00003 3.04505 D8 -1.18789 -0.00001 -0.00003 0.00000 -0.00003 -1.18792 D9 0.92859 -0.00001 -0.00004 0.00000 -0.00004 0.92855 D10 1.18728 0.00001 -0.00005 0.00000 -0.00005 1.18723 D11 -3.04569 0.00001 -0.00005 0.00000 -0.00005 -3.04574 D12 -0.92921 0.00001 -0.00006 0.00000 -0.00006 -0.92927 D13 1.18810 -0.00001 0.00000 0.00000 0.00000 1.18810 D14 -3.04489 -0.00001 -0.00001 0.00000 -0.00001 -3.04490 D15 -0.92840 -0.00001 0.00000 0.00000 0.00000 -0.92841 D16 3.04582 0.00000 0.00000 0.00000 0.00000 3.04582 D17 -1.18717 0.00001 -0.00001 0.00000 -0.00001 -1.18718 D18 0.92932 0.00001 0.00000 0.00000 0.00000 0.92931 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.548249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454513 -0.219137 0.000302 2 6 0 0.331969 0.602404 -1.423966 3 1 0 -0.018242 0.094615 -2.324552 4 1 0 -0.014617 1.637471 -1.432601 5 1 0 1.419205 0.552877 -1.342705 6 6 0 0.329425 -1.864596 -0.001521 7 1 0 -0.018551 -2.389993 0.889782 8 1 0 -0.020994 -2.389174 -0.892357 9 1 0 1.416802 -1.771071 -0.002983 10 6 0 0.334898 0.600782 1.423852 11 1 0 -0.012121 1.635677 1.434709 12 1 0 -0.013030 0.091584 2.324532 13 1 0 1.421949 0.551833 1.340018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822641 0.000000 3 H 2.386151 1.091583 0.000000 4 H 2.386150 1.091586 1.782132 0.000000 5 H 2.431150 1.091393 1.800078 1.800075 0.000000 6 C 1.822662 2.847708 3.058734 3.798793 2.971627 7 H 2.386180 3.798781 4.062662 4.649081 3.963790 8 H 2.386176 3.058877 2.867123 4.062730 3.306456 9 H 2.431117 2.971437 3.306027 3.963701 2.682461 10 C 1.822617 2.847820 3.798875 3.058792 2.971843 11 H 2.386121 3.059097 4.062875 2.867312 3.306838 12 H 2.386106 3.798842 4.649088 4.062736 3.963926 13 H 2.431120 2.971569 3.963871 3.306017 2.682725 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 H 1.091587 1.782141 0.000000 9 H 1.091392 1.800093 1.800082 0.000000 10 C 2.847772 3.058577 3.798857 2.971878 0.000000 11 H 3.798858 4.062390 4.649165 3.964178 1.091580 12 H 3.058503 2.866490 4.062339 3.306241 1.091586 13 H 2.971946 3.306372 3.964228 2.683199 1.091377 11 12 13 11 H 0.000000 12 H 1.782136 0.000000 13 H 1.800067 1.800072 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 0.000041 -0.000033 -0.521164 2 6 0 -1.152854 -1.172255 0.265441 3 1 0 -2.156650 -0.922229 -0.083034 4 1 0 -0.885981 -2.171788 -0.082804 5 1 0 -1.086187 -1.104269 1.352672 6 6 0 -0.438872 1.584495 0.265428 7 1 0 0.279806 2.328756 -0.082608 8 1 0 -1.437741 1.853300 -0.083239 9 1 0 -0.413838 1.492564 1.352653 10 6 0 1.591663 -0.412186 0.265475 11 1 0 1.877278 -1.406360 -0.083222 12 1 0 2.323694 0.318957 -0.082547 13 1 0 1.499353 -0.388729 1.352689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073911 5.9069829 3.6664409 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 185.9409279603 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 -0.000002 0.000001 0.032460 Ang= -3.72 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275865 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 -0.000001892 -0.000027513 -0.000012777 2 6 0.000001427 0.000009577 0.000002692 3 1 -0.000001161 -0.000001842 0.000000678 4 1 0.000000249 -0.000000930 -0.000000602 5 1 0.000001162 -0.000001571 0.000004602 6 6 0.000002484 0.000010641 0.000000858 7 1 -0.000000184 0.000001604 0.000000491 8 1 -0.000000430 0.000002135 0.000001135 9 1 -0.000005970 -0.000002526 0.000000149 10 6 -0.000001644 0.000004075 0.000003190 11 1 -0.000000677 0.000003351 0.000000067 12 1 0.000000068 0.000002142 0.000000121 13 1 0.000006568 0.000000857 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027513 RMS 0.000005812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012954 RMS 0.000004250 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 17 18 ITU= 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00328 0.00689 0.02169 0.03372 0.04014 Eigenvalues --- 0.06086 0.07546 0.07875 0.07909 0.08155 Eigenvalues --- 0.09112 0.10875 0.13689 0.14966 0.15902 Eigenvalues --- 0.16102 0.16512 0.16912 0.18295 0.20552 Eigenvalues --- 0.22028 0.27811 0.34020 0.35827 0.36494 Eigenvalues --- 0.37127 0.37187 0.37214 0.38333 0.38440 Eigenvalues --- 0.39524 0.69454 1.60761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.12466 0.87534 Iteration 1 RMS(Cart)= 0.00023876 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44429 0.00000 0.00000 0.00005 0.00005 3.44434 R2 3.44433 -0.00001 0.00001 -0.00009 -0.00009 3.44425 R3 3.44425 0.00001 0.00000 -0.00009 -0.00009 3.44416 R4 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 R5 2.06280 0.00000 0.00000 -0.00004 -0.00005 2.06275 R6 2.06243 0.00000 0.00000 -0.00004 -0.00005 2.06239 R7 2.06279 0.00000 0.00000 0.00002 0.00001 2.06281 R8 2.06280 0.00000 -0.00001 -0.00006 -0.00007 2.06273 R9 2.06243 -0.00001 0.00000 0.00000 -0.00001 2.06242 R10 2.06279 0.00000 0.00000 0.00005 0.00006 2.06285 R11 2.06280 0.00000 -0.00001 -0.00004 -0.00005 2.06275 R12 2.06240 0.00001 0.00000 0.00000 0.00000 2.06240 A1 1.79317 0.00001 0.00001 0.00016 0.00016 1.79333 A2 1.79330 -0.00001 -0.00002 -0.00016 -0.00018 1.79312 A3 1.79324 0.00000 0.00000 -0.00004 -0.00004 1.79320 A4 1.87191 0.00000 -0.00001 0.00003 0.00003 1.87194 A5 1.87191 0.00000 0.00001 0.00009 0.00010 1.87201 A6 1.92968 -0.00001 -0.00003 -0.00001 -0.00004 1.92964 A7 1.90997 0.00000 0.00001 0.00003 0.00004 1.91001 A8 1.93898 0.00000 0.00000 -0.00023 -0.00023 1.93875 A9 1.93897 0.00000 0.00002 0.00009 0.00011 1.93909 A10 1.87192 0.00000 -0.00001 -0.00006 -0.00007 1.87185 A11 1.87191 0.00000 -0.00001 0.00000 -0.00001 1.87190 A12 1.92961 0.00000 0.00002 0.00024 0.00026 1.92987 A13 1.90998 0.00000 0.00001 0.00003 0.00004 1.91002 A14 1.93901 0.00000 -0.00001 -0.00019 -0.00020 1.93881 A15 1.93898 0.00000 0.00000 -0.00001 -0.00001 1.93897 A16 1.87190 0.00000 0.00000 -0.00001 -0.00001 1.87189 A17 1.87188 0.00000 0.00000 0.00020 0.00020 1.87207 A18 1.92968 0.00000 -0.00003 -0.00027 -0.00030 1.92938 A19 1.90998 0.00000 0.00001 0.00005 0.00005 1.91003 A20 1.93899 0.00000 0.00001 -0.00004 -0.00003 1.93896 A21 1.93899 0.00000 0.00001 0.00008 0.00009 1.93908 D1 1.18768 0.00000 0.00002 -0.00004 -0.00003 1.18765 D2 -3.04532 0.00000 0.00003 0.00006 0.00009 -3.04523 D3 -0.92883 0.00000 0.00004 0.00022 0.00026 -0.92857 D4 3.04546 0.00000 0.00001 -0.00009 -0.00007 3.04538 D5 -1.18754 0.00000 0.00002 0.00002 0.00004 -1.18750 D6 0.92895 0.00000 0.00004 0.00018 0.00021 0.92917 D7 3.04505 -0.00001 0.00003 0.00000 0.00002 3.04508 D8 -1.18792 -0.00001 0.00003 0.00000 0.00003 -1.18789 D9 0.92855 -0.00001 0.00004 0.00012 0.00016 0.92871 D10 1.18723 0.00001 0.00005 0.00013 0.00018 1.18741 D11 -3.04574 0.00000 0.00005 0.00014 0.00018 -3.04556 D12 -0.92927 0.00000 0.00005 0.00026 0.00031 -0.92896 D13 1.18810 0.00000 0.00000 -0.00033 -0.00033 1.18777 D14 -3.04490 0.00000 0.00001 -0.00018 -0.00017 -3.04507 D15 -0.92841 0.00000 0.00000 -0.00012 -0.00012 -0.92853 D16 3.04582 0.00000 0.00000 -0.00022 -0.00022 3.04560 D17 -1.18718 0.00000 0.00001 -0.00007 -0.00006 -1.18725 D18 0.92931 0.00000 0.00000 -0.00002 -0.00001 0.92930 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000799 0.000006 NO RMS Displacement 0.000239 0.000004 NO Predicted change in Energy=-4.008992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454558 -0.219264 0.000278 2 6 0 0.331898 0.602582 -1.423861 3 1 0 -0.018146 0.094845 -2.324551 4 1 0 -0.014708 1.637617 -1.432429 5 1 0 1.419107 0.552960 -1.342637 6 6 0 0.329456 -1.864637 -0.001461 7 1 0 -0.018658 -2.390013 0.889810 8 1 0 -0.020799 -2.389190 -0.892328 9 1 0 1.416847 -1.771329 -0.002633 10 6 0 0.334854 0.600704 1.423740 11 1 0 -0.012032 1.635677 1.434436 12 1 0 -0.012952 0.091708 2.324551 13 1 0 1.421873 0.551615 1.339596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822667 0.000000 3 H 2.386200 1.091591 0.000000 4 H 2.386236 1.091562 1.782144 0.000000 5 H 2.431125 1.091367 1.799923 1.800102 0.000000 6 C 1.822617 2.847875 3.058945 3.798934 2.971677 7 H 2.386091 3.798893 4.062836 4.649152 3.963846 8 H 2.386100 3.059023 2.867351 4.062871 3.306411 9 H 2.431269 2.971945 3.306526 3.964162 2.682897 10 C 1.822570 2.847602 3.798709 3.058608 2.971653 11 H 2.386094 3.058666 4.062535 2.866868 3.306443 12 H 2.386203 3.798750 4.649106 4.062602 3.963812 13 H 2.430847 2.971083 3.963366 3.305645 2.682234 6 7 8 9 10 6 C 0.000000 7 H 1.091590 0.000000 8 H 1.091549 1.782140 0.000000 9 H 1.091387 1.799972 1.800038 0.000000 10 C 2.847653 3.058503 3.798701 2.971832 0.000000 11 H 3.798765 4.062369 4.649029 3.964159 1.091611 12 H 3.058572 2.866610 4.062417 3.306209 1.091561 13 H 2.971545 3.306148 3.963726 2.682848 1.091375 11 12 13 11 H 0.000000 12 H 1.782174 0.000000 13 H 1.800075 1.800104 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 0.000034 0.000015 -0.521183 2 6 0 -1.350814 0.937329 0.265432 3 1 0 -1.274616 1.969050 -0.082873 4 1 0 -2.290613 0.504882 -0.082814 5 1 0 -1.272418 0.883216 1.352634 6 6 0 1.487237 0.700989 0.265452 7 1 0 2.342485 0.118857 -0.082744 8 1 0 1.582834 1.730984 -0.083047 9 1 0 1.401224 0.660562 1.352693 10 6 0 -0.136492 -1.638377 0.265451 11 1 0 -1.068030 -2.088228 -0.083094 12 1 0 0.707997 -2.236117 -0.082473 13 1 0 -0.128998 -1.543092 1.352634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9078759 5.9067901 3.6665707 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 185.9431893846 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= 0.764684 -0.000009 -0.000004 0.644406 Ang= -80.24 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275336 A.U. after 6 cycles NFock= 6 Conv=0.33D-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 -0.000013681 0.000014170 -0.000014722 2 6 0.000000514 -0.000045252 -0.000021886 3 1 -0.000013884 0.000003466 0.000006323 4 1 -0.000005070 0.000010972 0.000008706 5 1 0.000009675 0.000009115 0.000009857 6 6 0.000008503 -0.000013850 0.000018896 7 1 -0.000010139 0.000000312 -0.000005883 8 1 -0.000008149 -0.000013137 -0.000017260 9 1 0.000007176 0.000023050 -0.000001642 10 6 0.000015379 0.000033872 -0.000019038 11 1 0.000005577 -0.000017316 0.000004678 12 1 -0.000005645 -0.000008498 0.000008385 13 1 0.000009744 0.000003097 0.000023586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045252 RMS 0.000014925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037447 RMS 0.000012298 Search for a local minimum. Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 DE= 5.29D-07 DEPred=-4.01D-09 R=-1.32D+02 Trust test=-1.32D+02 RLast= 9.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00220 0.01009 0.02686 0.03108 0.05422 Eigenvalues --- 0.07330 0.07567 0.07880 0.07935 0.08159 Eigenvalues --- 0.10530 0.11862 0.12610 0.15033 0.15805 Eigenvalues --- 0.16125 0.16169 0.16874 0.17619 0.19547 Eigenvalues --- 0.21760 0.23167 0.28923 0.36011 0.36456 Eigenvalues --- 0.37117 0.37227 0.37336 0.37886 0.38282 Eigenvalues --- 0.38954 0.43800 0.57001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.78514352D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.13307 0.85997 0.00696 Iteration 1 RMS(Cart)= 0.00028894 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44434 -0.00002 -0.00004 -0.00007 -0.00011 3.44423 R2 3.44425 0.00000 0.00007 -0.00004 0.00004 3.44428 R3 3.44416 0.00003 0.00008 0.00005 0.00013 3.44429 R4 2.06281 0.00000 -0.00001 0.00000 -0.00002 2.06279 R5 2.06275 0.00001 0.00004 0.00001 0.00005 2.06280 R6 2.06239 0.00001 0.00004 0.00000 0.00005 2.06243 R7 2.06281 0.00000 -0.00001 0.00000 -0.00002 2.06279 R8 2.06273 0.00002 0.00006 0.00002 0.00008 2.06281 R9 2.06242 0.00001 0.00001 -0.00002 -0.00002 2.06241 R10 2.06285 -0.00002 -0.00005 -0.00001 -0.00006 2.06279 R11 2.06275 0.00001 0.00004 0.00001 0.00005 2.06280 R12 2.06240 0.00001 0.00000 0.00001 0.00002 2.06242 A1 1.79333 -0.00001 -0.00014 -0.00008 -0.00022 1.79311 A2 1.79312 0.00002 0.00015 -0.00010 0.00005 1.79317 A3 1.79320 0.00000 0.00004 -0.00003 0.00000 1.79320 A4 1.87194 -0.00001 -0.00002 0.00003 0.00001 1.87195 A5 1.87201 -0.00001 -0.00009 0.00003 -0.00006 1.87195 A6 1.92964 0.00000 0.00003 -0.00009 -0.00006 1.92958 A7 1.91001 0.00000 -0.00003 -0.00005 -0.00009 1.90992 A8 1.93875 0.00002 0.00020 0.00008 0.00028 1.93904 A9 1.93909 0.00000 -0.00010 0.00000 -0.00010 1.93899 A10 1.87185 0.00000 0.00006 0.00006 0.00011 1.87197 A11 1.87190 0.00001 0.00001 0.00004 0.00005 1.87195 A12 1.92987 -0.00003 -0.00022 -0.00009 -0.00031 1.92956 A13 1.91002 0.00000 -0.00003 -0.00006 -0.00009 1.90993 A14 1.93881 0.00002 0.00017 0.00006 0.00023 1.93904 A15 1.93897 0.00001 0.00001 0.00000 0.00001 1.93898 A16 1.87189 0.00000 0.00001 0.00004 0.00004 1.87194 A17 1.87207 -0.00002 -0.00017 0.00005 -0.00012 1.87195 A18 1.92938 0.00004 0.00026 0.00001 0.00027 1.92966 A19 1.91003 0.00000 -0.00005 -0.00008 -0.00012 1.90991 A20 1.93896 -0.00001 0.00002 -0.00001 0.00001 1.93898 A21 1.93908 -0.00001 -0.00008 -0.00001 -0.00008 1.93899 D1 1.18765 0.00001 0.00002 0.00001 0.00003 1.18768 D2 -3.04523 0.00000 -0.00007 -0.00002 -0.00010 -3.04533 D3 -0.92857 -0.00001 -0.00023 -0.00006 -0.00029 -0.92885 D4 3.04538 0.00001 0.00006 -0.00009 -0.00002 3.04536 D5 -1.18750 0.00000 -0.00003 -0.00012 -0.00015 -1.18765 D6 0.92917 -0.00001 -0.00018 -0.00016 -0.00034 0.92882 D7 3.04508 0.00001 -0.00002 -0.00028 -0.00030 3.04478 D8 -1.18789 0.00001 -0.00003 -0.00030 -0.00032 -1.18821 D9 0.92871 0.00001 -0.00014 -0.00033 -0.00047 0.92824 D10 1.18741 0.00000 -0.00015 -0.00013 -0.00028 1.18713 D11 -3.04556 0.00000 -0.00016 -0.00015 -0.00031 -3.04586 D12 -0.92896 0.00000 -0.00027 -0.00018 -0.00045 -0.92941 D13 1.18777 0.00001 0.00029 0.00006 0.00035 1.18812 D14 -3.04507 0.00000 0.00015 0.00002 0.00017 -3.04491 D15 -0.92853 0.00000 0.00010 0.00005 0.00015 -0.92838 D16 3.04560 0.00000 0.00019 -0.00007 0.00013 3.04573 D17 -1.18725 -0.00001 0.00006 -0.00011 -0.00006 -1.18730 D18 0.92930 -0.00001 0.00001 -0.00008 -0.00007 0.92923 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.001138 0.000006 NO RMS Displacement 0.000289 0.000004 NO Predicted change in Energy=-2.489965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454625 -0.219179 0.000273 2 6 0 0.331980 0.602376 -1.423873 3 1 0 -0.018099 0.094612 -2.324524 4 1 0 -0.014615 1.637441 -1.432585 5 1 0 1.419198 0.552846 -1.342386 6 6 0 0.329401 -1.864567 -0.001563 7 1 0 -0.018377 -2.389967 0.889815 8 1 0 -0.021121 -2.389265 -0.892291 9 1 0 1.416754 -1.770920 -0.003235 10 6 0 0.334872 0.600768 1.423788 11 1 0 -0.012086 1.635682 1.434653 12 1 0 -0.013023 0.091678 2.324545 13 1 0 1.421924 0.551769 1.339892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822606 0.000000 3 H 2.386149 1.091583 0.000000 4 H 2.386153 1.091587 1.782103 0.000000 5 H 2.431043 1.091392 1.800111 1.800084 0.000000 6 C 1.822637 2.847592 3.058642 3.798714 2.971422 7 H 2.386193 3.798686 4.062648 4.649039 3.963520 8 H 2.386184 3.058950 2.867219 4.062797 3.306527 9 H 2.431043 2.971107 3.305661 3.963430 2.682017 10 C 1.822639 2.847664 3.798767 3.058709 2.971494 11 H 2.386167 3.058966 4.062800 2.867239 3.306516 12 H 2.386186 3.798747 4.649073 4.062685 3.963624 13 H 2.431126 2.971353 3.963661 3.305897 2.682280 6 7 8 9 10 6 C 0.000000 7 H 1.091581 0.000000 8 H 1.091591 1.782109 0.000000 9 H 1.091379 1.800100 1.800071 0.000000 10 C 2.847724 3.058497 3.798849 2.971829 0.000000 11 H 3.798825 4.062356 4.649188 3.964094 1.091579 12 H 3.058583 2.866538 4.062411 3.306372 1.091588 13 H 2.971833 3.306183 3.964178 2.683077 1.091385 11 12 13 11 H 0.000000 12 H 1.782093 0.000000 13 H 1.800064 1.800082 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 -0.000017 -0.000007 -0.521233 2 6 0 0.481790 1.571888 0.265471 3 1 0 1.487734 1.813316 -0.082869 4 1 0 -0.216134 2.335545 -0.082803 5 1 0 0.453843 1.480673 1.352685 6 6 0 1.120489 -1.203152 0.265479 7 1 0 0.826275 -2.195123 -0.082344 8 1 0 2.130702 -0.980882 -0.083287 9 1 0 1.055921 -1.132891 1.352678 10 6 0 -1.602243 -0.368729 0.265487 11 1 0 -2.314398 0.381485 -0.083170 12 1 0 -1.914433 -1.355145 -0.082488 13 1 0 -1.509454 -0.346918 1.352701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075517 5.9070631 3.6666864 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 185.9431018835 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= 0.807590 0.000008 0.000003 0.589744 Ang= 72.28 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274891 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003310 -0.000002731 -0.000029456 2 6 -0.000000534 0.000014731 0.000004837 3 1 0.000003134 -0.000004282 -0.000000453 4 1 0.000002085 -0.000002232 0.000006544 5 1 -0.000008643 -0.000001203 -0.000005944 6 6 -0.000005791 -0.000005805 -0.000004945 7 1 0.000001081 0.000002593 0.000004534 8 1 0.000001745 0.000008246 -0.000000160 9 1 0.000010156 -0.000005467 0.000009570 10 6 -0.000003884 0.000000430 0.000021966 11 1 -0.000001067 0.000004870 -0.000005216 12 1 -0.000000130 -0.000005234 -0.000004908 13 1 0.000005159 -0.000003916 0.000003631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029456 RMS 0.000007830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016328 RMS 0.000006848 Search for a local minimum. Step number 20 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 DE= 4.45D-07 DEPred=-2.49D-08 R=-1.79D+01 Trust test=-1.79D+01 RLast= 1.31D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00720 0.02162 0.03000 0.06136 Eigenvalues --- 0.06950 0.07633 0.07873 0.07954 0.08263 Eigenvalues --- 0.10433 0.12777 0.14122 0.15743 0.15795 Eigenvalues --- 0.16040 0.16331 0.16922 0.19159 0.20294 Eigenvalues --- 0.21700 0.22217 0.28558 0.35523 0.36847 Eigenvalues --- 0.37151 0.37235 0.37509 0.37739 0.38753 Eigenvalues --- 0.40957 0.44730 0.61605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-5.45297738D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.15118 0.11028 0.82807 -0.08953 Iteration 1 RMS(Cart)= 0.00019778 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44423 0.00000 0.00006 -0.00003 0.00003 3.44425 R2 3.44428 0.00000 0.00003 -0.00001 0.00003 3.44431 R3 3.44429 0.00001 -0.00005 0.00004 -0.00001 3.44428 R4 2.06279 0.00000 0.00000 0.00002 0.00003 2.06282 R5 2.06280 0.00000 -0.00001 0.00002 0.00001 2.06282 R6 2.06243 -0.00001 0.00000 0.00002 0.00002 2.06245 R7 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 R8 2.06281 -0.00001 -0.00001 0.00002 0.00000 2.06281 R9 2.06241 0.00001 0.00002 0.00001 0.00003 2.06244 R10 2.06279 0.00001 0.00001 0.00002 0.00003 2.06282 R11 2.06280 0.00000 -0.00001 0.00002 0.00001 2.06281 R12 2.06242 0.00001 -0.00001 0.00002 0.00001 2.06243 A1 1.79311 0.00002 0.00007 -0.00003 0.00004 1.79315 A2 1.79317 0.00001 0.00009 -0.00010 0.00000 1.79317 A3 1.79320 -0.00002 0.00003 -0.00008 -0.00005 1.79315 A4 1.87195 -0.00001 -0.00003 -0.00001 -0.00003 1.87191 A5 1.87195 -0.00001 -0.00003 0.00000 -0.00003 1.87192 A6 1.92958 0.00001 0.00008 -0.00006 0.00002 1.92960 A7 1.90992 0.00001 0.00005 -0.00003 0.00001 1.90993 A8 1.93904 0.00000 -0.00007 0.00004 -0.00003 1.93901 A9 1.93899 0.00000 0.00000 0.00006 0.00006 1.93905 A10 1.87197 -0.00001 -0.00005 -0.00003 -0.00008 1.87189 A11 1.87195 -0.00001 -0.00003 0.00000 -0.00003 1.87192 A12 1.92956 0.00001 0.00007 0.00005 0.00012 1.92968 A13 1.90993 0.00001 0.00005 -0.00003 0.00002 1.90995 A14 1.93904 -0.00001 -0.00005 -0.00001 -0.00006 1.93898 A15 1.93898 0.00000 0.00000 0.00002 0.00003 1.93901 A16 1.87194 0.00000 -0.00003 0.00001 -0.00002 1.87191 A17 1.87195 -0.00001 -0.00004 -0.00001 -0.00005 1.87190 A18 1.92966 0.00000 -0.00001 -0.00002 -0.00002 1.92963 A19 1.90991 0.00001 0.00006 -0.00002 0.00004 1.90996 A20 1.93898 0.00000 0.00001 0.00003 0.00004 1.93901 A21 1.93899 0.00000 0.00001 0.00001 0.00002 1.93901 D1 1.18768 0.00001 -0.00001 0.00017 0.00017 1.18785 D2 -3.04533 0.00001 0.00002 0.00013 0.00015 -3.04518 D3 -0.92885 0.00001 0.00005 0.00017 0.00022 -0.92864 D4 3.04536 -0.00001 0.00007 0.00005 0.00013 3.04549 D5 -1.18765 0.00000 0.00010 0.00001 0.00011 -1.18754 D6 0.92882 0.00000 0.00013 0.00005 0.00018 0.92900 D7 3.04478 0.00000 0.00023 0.00012 0.00035 3.04514 D8 -1.18821 0.00000 0.00025 0.00007 0.00032 -1.18789 D9 0.92824 0.00001 0.00027 0.00013 0.00040 0.92865 D10 1.18713 0.00000 0.00010 0.00026 0.00036 1.18749 D11 -3.04586 0.00000 0.00012 0.00020 0.00032 -3.04554 D12 -0.92941 0.00000 0.00015 0.00026 0.00041 -0.92900 D13 1.18812 -0.00001 -0.00005 0.00002 -0.00004 1.18809 D14 -3.04491 -0.00001 -0.00002 -0.00001 -0.00002 -3.04493 D15 -0.92838 -0.00001 -0.00004 -0.00001 -0.00005 -0.92843 D16 3.04573 0.00000 0.00006 -0.00006 -0.00001 3.04572 D17 -1.18730 0.00001 0.00009 -0.00009 0.00001 -1.18730 D18 0.92923 0.00000 0.00007 -0.00009 -0.00002 0.92921 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000874 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-9.435338D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454621 -0.219182 0.000272 2 6 0 0.331925 0.602415 -1.423902 3 1 0 -0.018302 0.094711 -2.324546 4 1 0 -0.014622 1.637504 -1.432497 5 1 0 1.419157 0.552760 -1.342561 6 6 0 0.329453 -1.864562 -0.001509 7 1 0 -0.018646 -2.390012 0.889729 8 1 0 -0.020817 -2.389156 -0.892400 9 1 0 1.416831 -1.771017 -0.002773 10 6 0 0.334911 0.600762 1.423762 11 1 0 -0.012057 1.635691 1.434607 12 1 0 -0.012994 0.091634 2.324498 13 1 0 1.421963 0.551726 1.339830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822621 0.000000 3 H 2.386143 1.091596 0.000000 4 H 2.386149 1.091595 1.782127 0.000000 5 H 2.431078 1.091400 1.800108 1.800133 0.000000 6 C 1.822650 2.847662 3.058788 3.798761 2.971417 7 H 2.386150 3.798737 4.062685 4.649047 3.963623 8 H 2.386177 3.058826 2.867167 4.062726 3.306213 9 H 2.431160 2.971499 3.306233 3.963734 2.682346 10 C 1.822634 2.847666 3.798771 3.058631 2.971606 11 H 2.386154 3.058931 4.062744 2.867106 3.306626 12 H 2.386141 3.798733 4.649048 4.062601 3.963713 13 H 2.431107 2.971357 3.963694 3.305826 2.682393 6 7 8 9 10 6 C 0.000000 7 H 1.091593 0.000000 8 H 1.091593 1.782131 0.000000 9 H 1.091395 1.800086 1.800102 0.000000 10 C 2.847675 3.058582 3.798784 2.971682 0.000000 11 H 3.798793 4.062415 4.649132 3.964019 1.091596 12 H 3.058477 2.866559 4.062365 3.306064 1.091593 13 H 2.971735 3.306322 3.963994 2.682861 1.091389 11 12 13 11 H 0.000000 12 H 1.782139 0.000000 13 H 1.800104 1.800099 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 -0.000012 0.000013 -0.521234 2 6 0 0.037696 1.643663 0.265493 3 1 0 0.940492 2.148748 -0.082975 4 1 0 -0.841169 2.189499 -0.082700 5 1 0 0.035708 1.548293 1.352716 6 6 0 1.404621 -0.854476 0.265474 7 1 0 1.390399 -1.888949 -0.082721 8 1 0 2.316769 -0.366507 -0.083021 9 1 0 1.323308 -0.804804 1.352701 10 6 0 -1.442305 -0.789196 0.265489 11 1 0 -2.331145 -0.260045 -0.083146 12 1 0 -1.475407 -1.823289 -0.082547 13 1 0 -1.358843 -0.743095 1.352705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072829 5.9072463 3.6666729 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 185.9423592901 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= 0.990598 -0.000018 0.000001 -0.136805 Ang= -15.73 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273826 A.U. after 5 cycles NFock= 5 Conv=0.66D-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 0.000013922 -0.000008450 0.000004190 2 6 -0.000008670 0.000002557 -0.000017706 3 1 0.000004878 0.000001188 0.000005953 4 1 0.000006399 -0.000004843 0.000002696 5 1 -0.000008490 0.000007214 -0.000002875 6 6 -0.000008896 -0.000008734 0.000000901 7 1 0.000002268 0.000001526 -0.000004105 8 1 0.000003499 0.000004340 0.000003591 9 1 -0.000007031 0.000002210 0.000005134 10 6 -0.000009324 0.000009320 0.000004135 11 1 0.000005626 -0.000006314 -0.000000714 12 1 0.000003338 0.000003051 -0.000003699 13 1 0.000002482 -0.000003063 0.000002499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017706 RMS 0.000006338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010367 RMS 0.000004679 Search for a local minimum. Step number 21 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 DE= 1.06D-06 DEPred=-9.44D-09 R=-1.13D+02 Trust test=-1.13D+02 RLast= 1.00D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00124 0.00594 0.01802 0.03339 0.06113 Eigenvalues --- 0.06540 0.07298 0.07661 0.07885 0.07965 Eigenvalues --- 0.10469 0.11540 0.13490 0.15462 0.16174 Eigenvalues --- 0.16243 0.16422 0.17579 0.18853 0.19829 Eigenvalues --- 0.22029 0.24587 0.27529 0.32434 0.35964 Eigenvalues --- 0.37072 0.37208 0.37247 0.37534 0.38164 Eigenvalues --- 0.40454 0.44179 0.73707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.52647592D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.32172 -0.04550 0.09910 0.67129 -0.04661 Iteration 1 RMS(Cart)= 0.00004151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44425 0.00001 0.00003 -0.00002 0.00001 3.44427 R2 3.44431 0.00000 0.00001 -0.00002 -0.00002 3.44429 R3 3.44428 0.00000 -0.00003 0.00000 -0.00003 3.44425 R4 2.06282 -0.00001 -0.00002 0.00000 -0.00002 2.06280 R5 2.06282 -0.00001 -0.00002 0.00000 -0.00002 2.06280 R6 2.06245 -0.00001 -0.00001 0.00000 -0.00001 2.06244 R7 2.06281 -0.00001 -0.00001 0.00000 -0.00002 2.06280 R8 2.06281 -0.00001 -0.00001 0.00000 -0.00002 2.06279 R9 2.06244 -0.00001 0.00000 -0.00001 -0.00002 2.06242 R10 2.06282 -0.00001 -0.00001 0.00000 -0.00002 2.06280 R11 2.06281 -0.00001 -0.00001 0.00000 -0.00002 2.06279 R12 2.06243 0.00000 -0.00002 -0.00001 -0.00002 2.06241 A1 1.79315 0.00001 0.00003 0.00001 0.00004 1.79319 A2 1.79317 0.00000 0.00008 -0.00003 0.00005 1.79321 A3 1.79315 0.00000 0.00006 -0.00002 0.00004 1.79319 A4 1.87191 0.00000 0.00000 0.00002 0.00002 1.87193 A5 1.87192 0.00000 0.00000 0.00001 0.00001 1.87193 A6 1.92960 0.00001 0.00005 -0.00006 -0.00001 1.92959 A7 1.90993 0.00000 0.00003 -0.00003 0.00000 1.90994 A8 1.93901 0.00000 -0.00004 0.00002 -0.00002 1.93899 A9 1.93905 -0.00001 -0.00004 0.00003 -0.00001 1.93904 A10 1.87189 0.00000 0.00001 0.00000 0.00002 1.87191 A11 1.87192 0.00000 -0.00001 0.00002 0.00001 1.87194 A12 1.92968 -0.00001 -0.00002 0.00000 -0.00002 1.92966 A13 1.90995 0.00000 0.00003 -0.00003 0.00000 1.90995 A14 1.93898 0.00000 0.00000 -0.00001 -0.00001 1.93897 A15 1.93901 0.00000 -0.00002 0.00001 -0.00001 1.93900 A16 1.87191 0.00000 -0.00001 0.00003 0.00002 1.87193 A17 1.87190 0.00000 0.00000 0.00001 0.00001 1.87191 A18 1.92963 0.00000 0.00001 -0.00003 -0.00002 1.92961 A19 1.90996 0.00000 0.00002 -0.00002 0.00000 1.90996 A20 1.93901 0.00000 -0.00002 0.00002 0.00000 1.93901 A21 1.93901 0.00000 -0.00001 0.00000 -0.00001 1.93900 D1 1.18785 0.00000 -0.00012 0.00009 -0.00003 1.18782 D2 -3.04518 0.00000 -0.00008 0.00008 -0.00001 -3.04519 D3 -0.92864 0.00000 -0.00010 0.00009 -0.00002 -0.92865 D4 3.04549 0.00000 -0.00002 0.00007 0.00004 3.04553 D5 -1.18754 0.00000 0.00001 0.00005 0.00006 -1.18748 D6 0.92900 0.00000 -0.00001 0.00006 0.00005 0.92905 D7 3.04514 0.00000 -0.00004 0.00013 0.00009 3.04522 D8 -1.18789 0.00001 0.00000 0.00011 0.00010 -1.18779 D9 0.92865 0.00001 -0.00004 0.00013 0.00010 0.92874 D10 1.18749 0.00000 -0.00015 0.00017 0.00001 1.18750 D11 -3.04554 0.00000 -0.00011 0.00015 0.00003 -3.04551 D12 -0.92900 0.00000 -0.00015 0.00017 0.00002 -0.92898 D13 1.18809 -0.00001 -0.00002 -0.00004 -0.00007 1.18802 D14 -3.04493 -0.00001 0.00000 -0.00005 -0.00005 -3.04498 D15 -0.92843 -0.00001 0.00000 -0.00006 -0.00006 -0.92849 D16 3.04572 0.00000 0.00005 -0.00005 0.00000 3.04572 D17 -1.18730 0.00001 0.00008 -0.00006 0.00002 -1.18728 D18 0.92921 0.00000 0.00008 -0.00007 0.00000 0.92921 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.517752D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454566 -0.219183 0.000287 2 6 0 0.331912 0.602423 -1.423926 3 1 0 -0.018333 0.094732 -2.324561 4 1 0 -0.014623 1.637508 -1.432504 5 1 0 1.419140 0.552770 -1.342632 6 6 0 0.329456 -1.864579 -0.001500 7 1 0 -0.018677 -2.390048 0.889703 8 1 0 -0.020773 -2.389145 -0.892413 9 1 0 1.416827 -1.771050 -0.002714 10 6 0 0.334910 0.600771 1.423781 11 1 0 -0.012037 1.635697 1.434613 12 1 0 -0.013006 0.091657 2.324509 13 1 0 1.421951 0.551719 1.339866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822627 0.000000 3 H 2.386160 1.091587 0.000000 4 H 2.386156 1.091586 1.782115 0.000000 5 H 2.431074 1.091394 1.800086 1.800114 0.000000 6 C 1.822642 2.847701 3.058834 3.798786 2.971468 7 H 2.386151 3.798774 4.062712 4.649072 3.963687 8 H 2.386173 3.058819 2.867176 4.062717 3.306193 9 H 2.431134 2.971576 3.306327 3.963788 2.682448 10 C 1.822616 2.847709 3.798805 3.058653 2.971683 11 H 2.386148 3.058955 4.062758 2.867119 3.306674 12 H 2.386127 3.798766 4.649074 4.062611 3.963785 13 H 2.431065 2.971415 3.963746 3.305862 2.682500 6 7 8 9 10 6 C 0.000000 7 H 1.091585 0.000000 8 H 1.091583 1.782117 0.000000 9 H 1.091386 1.800065 1.800082 0.000000 10 C 2.847702 3.058638 3.798797 2.971694 0.000000 11 H 3.798812 4.062462 4.649137 3.964025 1.091587 12 H 3.058506 2.866629 4.062391 3.306065 1.091584 13 H 2.971751 3.306365 3.963988 2.682873 1.091378 11 12 13 11 H 0.000000 12 H 1.782127 0.000000 13 H 1.800086 1.800078 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 0.000001 0.000019 -0.521197 2 6 0 1.603859 0.361637 0.265467 3 1 0 2.312614 -0.391880 -0.083020 4 1 0 1.920494 1.346561 -0.082709 5 1 0 1.510891 0.340444 1.352687 6 6 0 -0.488730 -1.569806 0.265451 7 1 0 -1.495802 -1.806659 -0.082781 8 1 0 0.205718 -2.336537 -0.083004 9 1 0 -0.460292 -1.478887 1.352671 10 6 0 -1.115123 1.208149 0.265473 11 1 0 -0.817065 2.198702 -0.083136 12 1 0 -2.126417 0.989747 -0.082578 13 1 0 -1.050200 1.138328 1.352678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072972 5.9072683 3.6665882 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 185.9425034723 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= 0.788121 -0.000001 -0.000002 0.615520 Ang= -75.98 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274686 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 -0.000005670 -0.000044150 0.000012408 2 6 0.000000538 0.000012689 -0.000012119 3 1 0.000000947 -0.000001894 0.000001725 4 1 0.000003021 0.000000293 0.000004333 5 1 -0.000000421 0.000008833 -0.000004465 6 6 -0.000003355 0.000005883 -0.000002658 7 1 -0.000000464 0.000000516 0.000000417 8 1 0.000000725 0.000006690 -0.000003027 9 1 -0.000004870 0.000003591 0.000000501 10 6 -0.000004304 0.000004369 0.000004417 11 1 0.000002152 -0.000000714 -0.000002373 12 1 0.000001219 -0.000001297 0.000000328 13 1 0.000010481 0.000005190 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044150 RMS 0.000008668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022071 RMS 0.000006625 Search for a local minimum. Step number 22 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 DE= -8.60D-07 DEPred=-2.52D-09 R= 3.41D+02 Trust test= 3.41D+02 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00013 0.00503 0.01699 0.02978 0.05586 Eigenvalues --- 0.06787 0.07105 0.07530 0.07925 0.08221 Eigenvalues --- 0.08721 0.11189 0.12813 0.15215 0.16018 Eigenvalues --- 0.16193 0.16685 0.17355 0.19753 0.20069 Eigenvalues --- 0.22526 0.23177 0.27345 0.32756 0.35608 Eigenvalues --- 0.36992 0.37198 0.37246 0.37344 0.38430 Eigenvalues --- 0.40105 0.54089 1.92268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.22969396D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22490 -0.07966 -0.37010 0.22176 0.00310 Iteration 1 RMS(Cart)= 0.00334948 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44427 0.00002 0.00003 -0.00026 -0.00023 3.44404 R2 3.44429 -0.00002 -0.00001 -0.00127 -0.00128 3.44301 R3 3.44425 0.00001 -0.00004 -0.00076 -0.00080 3.44344 R4 2.06280 0.00000 0.00000 0.00021 0.00022 2.06302 R5 2.06280 0.00000 -0.00001 0.00019 0.00017 2.06297 R6 2.06244 0.00000 -0.00001 0.00043 0.00042 2.06286 R7 2.06280 0.00000 0.00000 0.00014 0.00014 2.06294 R8 2.06279 0.00000 -0.00002 0.00010 0.00007 2.06287 R9 2.06242 -0.00001 0.00000 -0.00022 -0.00021 2.06221 R10 2.06280 0.00000 0.00001 0.00014 0.00015 2.06295 R11 2.06279 0.00000 -0.00001 0.00015 0.00014 2.06293 R12 2.06241 0.00001 -0.00001 -0.00004 -0.00005 2.06235 A1 1.79319 0.00001 0.00006 -0.00014 -0.00007 1.79311 A2 1.79321 -0.00001 0.00000 -0.00161 -0.00161 1.79160 A3 1.79319 0.00001 0.00000 -0.00082 -0.00081 1.79238 A4 1.87193 0.00000 0.00000 0.00089 0.00088 1.87282 A5 1.87193 0.00000 0.00001 0.00020 0.00021 1.87214 A6 1.92959 0.00001 0.00001 -0.00120 -0.00119 1.92840 A7 1.90994 0.00000 0.00002 -0.00120 -0.00118 1.90876 A8 1.93899 0.00000 -0.00007 0.00055 0.00048 1.93946 A9 1.93904 -0.00001 0.00003 0.00075 0.00078 1.93981 A10 1.87191 0.00000 -0.00003 -0.00020 -0.00023 1.87168 A11 1.87194 -0.00001 -0.00001 0.00086 0.00085 1.87279 A12 1.92966 0.00000 0.00008 0.00056 0.00065 1.93031 A13 1.90995 0.00001 0.00002 -0.00121 -0.00119 1.90876 A14 1.93897 0.00000 -0.00006 -0.00040 -0.00047 1.93850 A15 1.93900 0.00000 0.00000 0.00039 0.00039 1.93939 A16 1.87193 0.00000 -0.00001 0.00063 0.00063 1.87256 A17 1.87191 0.00000 0.00002 0.00042 0.00044 1.87235 A18 1.92961 0.00001 -0.00007 -0.00061 -0.00068 1.92893 A19 1.90996 0.00000 0.00003 -0.00088 -0.00084 1.90912 A20 1.93901 0.00000 0.00000 0.00044 0.00044 1.93945 A21 1.93900 0.00000 0.00002 0.00001 0.00003 1.93903 D1 1.18782 -0.00001 0.00001 0.00349 0.00350 1.19132 D2 -3.04519 0.00000 0.00004 0.00265 0.00269 -3.04250 D3 -0.92865 -0.00001 0.00009 0.00298 0.00307 -0.92558 D4 3.04553 0.00000 0.00003 0.00209 0.00212 3.04765 D5 -1.18748 0.00001 0.00006 0.00125 0.00131 -1.18617 D6 0.92905 0.00000 0.00011 0.00158 0.00169 0.93075 D7 3.04522 0.00000 0.00014 0.00493 0.00507 3.05029 D8 -1.18779 0.00000 0.00014 0.00386 0.00400 -1.18379 D9 0.92874 0.00000 0.00018 0.00522 0.00540 0.93414 D10 1.18750 0.00001 0.00012 0.00694 0.00705 1.19456 D11 -3.04551 0.00001 0.00012 0.00586 0.00599 -3.03952 D12 -0.92898 0.00001 0.00017 0.00722 0.00739 -0.92159 D13 1.18802 0.00000 -0.00010 -0.00213 -0.00223 1.18579 D14 -3.04498 0.00000 -0.00005 -0.00261 -0.00266 -3.04764 D15 -0.92849 0.00000 -0.00005 -0.00270 -0.00276 -0.93125 D16 3.04572 0.00000 -0.00003 -0.00301 -0.00304 3.04268 D17 -1.18728 0.00000 0.00002 -0.00349 -0.00347 -1.19075 D18 0.92921 0.00001 0.00001 -0.00358 -0.00357 0.92564 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.012192 0.000006 NO RMS Displacement 0.003349 0.000004 NO Predicted change in Energy=-2.436668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.455582 -0.220169 0.000541 2 6 0 0.330517 0.602364 -1.423194 3 1 0 -0.021022 0.097145 -2.324852 4 1 0 -0.014984 1.637901 -1.430467 5 1 0 1.417868 0.550631 -1.341839 6 6 0 0.330183 -1.863982 -0.001044 7 1 0 -0.021919 -2.391737 0.887337 8 1 0 -0.015294 -2.388125 -0.894106 9 1 0 1.417377 -1.769831 0.003738 10 6 0 0.335428 0.600450 1.422255 11 1 0 -0.009488 1.636150 1.432186 12 1 0 -0.013174 0.093804 2.324199 13 1 0 1.422270 0.548673 1.337753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822507 0.000000 3 H 2.386835 1.091702 0.000000 4 H 2.386280 1.091678 1.781542 0.000000 5 H 2.430212 1.091617 1.800658 1.800854 0.000000 6 C 1.821963 2.846994 3.060955 3.798102 2.968358 7 H 2.385409 3.798342 4.063581 4.648682 3.962290 8 H 2.386269 3.056558 2.867688 4.061597 3.300107 9 H 2.430933 2.974005 3.313144 3.965002 2.682373 10 C 1.822192 2.845454 3.797524 3.055669 2.968902 11 H 2.386321 3.055735 4.060050 2.862659 3.303167 12 H 2.386146 3.797330 4.649059 4.059773 3.961869 13 H 2.430140 2.969450 3.962530 3.303809 2.679596 6 7 8 9 10 6 C 0.000000 7 H 1.091660 0.000000 8 H 1.091623 1.781459 0.000000 9 H 1.091274 1.799746 1.800265 0.000000 10 C 2.845915 3.060558 3.797383 2.966654 0.000000 11 H 3.797427 4.064589 4.648275 3.959434 1.091669 12 H 3.059016 2.870986 4.064169 3.302144 1.091657 13 H 2.967480 3.306745 3.958860 2.674899 1.091351 11 12 13 11 H 0.000000 12 H 1.781721 0.000000 13 H 1.800404 1.800134 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 -0.000368 -0.000342 -0.521840 2 6 0 1.267057 -1.046643 0.265828 3 1 0 1.107429 -2.068573 -0.083446 4 1 0 2.240071 -0.693434 -0.080941 5 1 0 1.190795 -0.986086 1.353092 6 6 0 -1.540232 -0.572826 0.265960 7 1 0 -2.344608 0.075285 -0.087103 8 1 0 -1.720590 -1.593278 -0.077243 9 1 0 -1.453073 -0.533222 1.353026 10 6 0 0.273952 1.619881 0.265567 11 1 0 1.241126 1.989275 -0.080648 12 1 0 -0.515360 2.288067 -0.084047 13 1 0 0.255431 1.524956 1.352624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9128922 5.9069232 3.6701305 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 185.9830544969 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= 0.897688 0.000149 0.000188 0.440632 Ang= 52.29 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683271648 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000065024 0.000147374 -0.000125480 2 6 0.000042602 0.000002026 -0.000153122 3 1 0.000070067 -0.000063592 0.000098425 4 1 0.000089335 -0.000030465 0.000078466 5 1 -0.000156285 0.000097995 -0.000104348 6 6 -0.000138941 -0.000360472 0.000101228 7 1 0.000036488 0.000036089 0.000013412 8 1 0.000032576 0.000073539 -0.000036444 9 1 0.000068143 0.000046157 -0.000066698 10 6 -0.000100548 0.000059877 0.000261032 11 1 0.000046137 -0.000041129 -0.000061778 12 1 0.000045863 -0.000028801 -0.000043262 13 1 0.000029586 0.000061402 0.000038571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360472 RMS 0.000104674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185619 RMS 0.000074528 Search for a local minimum. Step number 23 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 DE= 3.04D-06 DEPred=-2.44D-08 R=-1.25D+02 Trust test=-1.25D+02 RLast= 1.78D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00104 0.00512 0.01662 0.02589 0.04438 Eigenvalues --- 0.06137 0.07437 0.07753 0.07894 0.08107 Eigenvalues --- 0.08282 0.12004 0.13351 0.14551 0.15618 Eigenvalues --- 0.16031 0.16399 0.17016 0.17939 0.19609 Eigenvalues --- 0.21024 0.21989 0.26034 0.31760 0.35951 Eigenvalues --- 0.36964 0.37005 0.37277 0.37334 0.37653 Eigenvalues --- 0.38137 0.40244 0.80271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.57511227D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01501 0.36612 1.53746 -0.70935 -0.20925 Iteration 1 RMS(Cart)= 0.00259840 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44404 0.00009 0.00022 0.00071 0.00092 3.44496 R2 3.44301 0.00018 0.00130 0.00021 0.00151 3.44452 R3 3.44344 0.00019 0.00083 0.00028 0.00111 3.44455 R4 2.06302 -0.00007 -0.00018 -0.00004 -0.00023 2.06279 R5 2.06297 -0.00006 -0.00014 -0.00002 -0.00016 2.06281 R6 2.06286 -0.00017 -0.00038 0.00014 -0.00025 2.06261 R7 2.06294 -0.00002 -0.00011 -0.00004 -0.00015 2.06278 R8 2.06287 -0.00002 -0.00004 -0.00003 -0.00007 2.06280 R9 2.06221 0.00007 0.00024 -0.00001 0.00023 2.06244 R10 2.06295 -0.00005 -0.00013 -0.00008 -0.00021 2.06275 R11 2.06293 -0.00004 -0.00011 -0.00001 -0.00012 2.06282 R12 2.06235 0.00002 0.00007 -0.00001 0.00006 2.06242 A1 1.79311 -0.00002 0.00004 0.00008 0.00012 1.79323 A2 1.79160 0.00010 0.00156 -0.00011 0.00145 1.79305 A3 1.79238 0.00005 0.00073 -0.00003 0.00070 1.79308 A4 1.87282 -0.00010 -0.00091 -0.00002 -0.00093 1.87189 A5 1.87214 -0.00004 -0.00025 -0.00041 -0.00067 1.87148 A6 1.92840 0.00019 0.00118 0.00008 0.00126 1.92966 A7 1.90876 0.00011 0.00115 0.00027 0.00142 1.91018 A8 1.93946 -0.00005 -0.00043 0.00011 -0.00032 1.93914 A9 1.93981 -0.00010 -0.00073 -0.00004 -0.00076 1.93905 A10 1.87168 0.00003 0.00017 -0.00034 -0.00017 1.87151 A11 1.87279 -0.00007 -0.00086 -0.00008 -0.00095 1.87184 A12 1.93031 -0.00007 -0.00058 -0.00001 -0.00059 1.92972 A13 1.90876 0.00008 0.00117 0.00026 0.00143 1.91018 A14 1.93850 0.00004 0.00046 0.00003 0.00049 1.93899 A15 1.93939 0.00000 -0.00036 0.00012 -0.00023 1.93916 A16 1.87256 -0.00006 -0.00064 -0.00023 -0.00087 1.87168 A17 1.87235 -0.00002 -0.00052 -0.00017 -0.00069 1.87166 A18 1.92893 0.00010 0.00072 0.00003 0.00075 1.92968 A19 1.90912 0.00006 0.00084 0.00030 0.00114 1.91026 A20 1.93945 -0.00005 -0.00040 0.00007 -0.00032 1.93913 A21 1.93903 -0.00003 -0.00003 -0.00001 -0.00003 1.93900 D1 1.19132 -0.00007 -0.00327 0.00030 -0.00297 1.18836 D2 -3.04250 -0.00002 -0.00253 0.00040 -0.00213 -3.04463 D3 -0.92558 -0.00005 -0.00288 0.00014 -0.00274 -0.92832 D4 3.04765 0.00001 -0.00201 0.00026 -0.00175 3.04591 D5 -1.18617 0.00006 -0.00126 0.00035 -0.00091 -1.18708 D6 0.93075 0.00002 -0.00161 0.00010 -0.00151 0.92923 D7 3.05029 0.00003 -0.00478 0.00123 -0.00355 3.04674 D8 -1.18379 0.00009 -0.00378 0.00132 -0.00246 -1.18624 D9 0.93414 0.00001 -0.00510 0.00142 -0.00369 0.93046 D10 1.19456 -0.00008 -0.00669 0.00134 -0.00535 1.18921 D11 -3.03952 -0.00002 -0.00568 0.00143 -0.00425 -3.04377 D12 -0.92159 -0.00011 -0.00701 0.00152 -0.00548 -0.92707 D13 1.18579 -0.00003 0.00227 -0.00100 0.00127 1.18707 D14 -3.04764 0.00000 0.00267 -0.00086 0.00181 -3.04584 D15 -0.93125 0.00001 0.00274 -0.00096 0.00178 -0.92947 D16 3.04268 0.00000 0.00301 -0.00096 0.00205 3.04473 D17 -1.19075 0.00003 0.00340 -0.00082 0.00258 -1.18817 D18 0.92564 0.00004 0.00347 -0.00092 0.00255 0.92819 Item Value Threshold Converged? Maximum Force 0.000186 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.008787 0.000006 NO RMS Displacement 0.002599 0.000004 NO Predicted change in Energy=-1.580369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454713 -0.219400 0.000438 2 6 0 0.331595 0.602517 -1.424163 3 1 0 -0.019094 0.095061 -2.324749 4 1 0 -0.014986 1.637600 -1.431979 5 1 0 1.418941 0.552835 -1.343216 6 6 0 0.329665 -1.864762 -0.001344 7 1 0 -0.019747 -2.390483 0.889202 8 1 0 -0.019365 -2.388764 -0.893062 9 1 0 1.417035 -1.771094 -0.000912 10 6 0 0.335170 0.600791 1.423778 11 1 0 -0.011243 1.635874 1.433849 12 1 0 -0.013280 0.092098 2.324553 13 1 0 1.422204 0.550999 1.340115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822996 0.000000 3 H 2.386450 1.091582 0.000000 4 H 2.386132 1.091593 1.782269 0.000000 5 H 2.431528 1.091486 1.800252 1.800205 0.000000 6 C 1.822763 2.848136 3.059535 3.798952 2.971854 7 H 2.385938 3.799098 4.062931 4.649017 3.964421 8 H 2.386212 3.058268 2.866900 4.062273 3.305204 9 H 2.431295 2.972852 3.308356 3.964572 2.683735 10 C 1.822779 2.847943 3.799042 3.058256 2.972055 11 H 2.386079 3.058364 4.062170 2.865831 3.306128 12 H 2.386086 3.798991 4.649307 4.062033 3.964349 13 H 2.431268 2.972089 3.964397 3.306164 2.683333 6 7 8 9 10 6 C 0.000000 7 H 1.091578 0.000000 8 H 1.091587 1.782264 0.000000 9 H 1.091397 1.800080 1.800192 0.000000 10 C 2.847797 3.059323 3.798800 2.970860 0.000000 11 H 3.798742 4.063036 4.648902 3.963073 1.091558 12 H 3.058873 2.867662 4.062974 3.305310 1.091596 13 H 2.971372 3.306791 3.963257 2.681511 1.091384 11 12 13 11 H 0.000000 12 H 1.782302 0.000000 13 H 1.800141 1.800089 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 -0.000064 -0.000050 -0.521310 2 6 0 1.559435 -0.521738 0.265531 3 1 0 1.775438 -1.533294 -0.083249 4 1 0 2.340121 0.157153 -0.082623 5 1 0 1.468945 -0.491856 1.352848 6 6 0 -1.231558 -1.089401 0.265585 7 1 0 -2.215322 -0.770903 -0.084143 8 1 0 -1.033826 -2.105266 -0.081523 9 1 0 -1.161315 -1.024926 1.352808 10 6 0 -0.327753 1.611170 0.265528 11 1 0 0.441088 2.303466 -0.082481 12 1 0 -1.305531 1.948613 -0.083277 13 1 0 -0.309322 1.517633 1.352740 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9068590 5.9055767 3.6661054 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 185.9282951632 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= 0.983126 -0.000148 -0.000112 -0.182932 Ang= -21.08 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273607 A.U. after 7 cycles NFock= 7 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 0.000135162 0.000031428 -0.000118572 2 6 -0.000005819 -0.000029668 0.000117011 3 1 0.000003942 0.000005166 0.000002990 4 1 0.000013372 -0.000004729 -0.000024620 5 1 -0.000077590 -0.000004513 0.000001029 6 6 -0.000041572 0.000045970 0.000020130 7 1 0.000009294 -0.000030837 -0.000008635 8 1 0.000006757 -0.000010456 0.000011609 9 1 -0.000008707 0.000005325 -0.000007810 10 6 -0.000046607 -0.000053881 -0.000022181 11 1 0.000002723 0.000014206 0.000028655 12 1 0.000006284 0.000026216 0.000005198 13 1 0.000002762 0.000005773 -0.000004803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135162 RMS 0.000041772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121843 RMS 0.000025776 Search for a local minimum. Step number 24 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 DE= -1.96D-06 DEPred=-1.58D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 8.4090D-02 4.0367D-02 Trust test= 1.24D+00 RLast= 1.35D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00246 0.00529 0.01445 0.02096 0.05983 Eigenvalues --- 0.07309 0.07363 0.07748 0.07921 0.08145 Eigenvalues --- 0.10540 0.11561 0.14035 0.14958 0.15710 Eigenvalues --- 0.16058 0.16539 0.17028 0.18397 0.19763 Eigenvalues --- 0.21783 0.21946 0.27566 0.34047 0.35993 Eigenvalues --- 0.37011 0.37220 0.37273 0.37356 0.37852 Eigenvalues --- 0.38223 0.40468 0.76149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.72399129D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.16191 0.01067 1.44760 -0.55356 -0.06662 Iteration 1 RMS(Cart)= 0.00058258 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44496 -0.00012 -0.00058 -0.00006 -0.00064 3.44432 R2 3.44452 -0.00002 -0.00021 -0.00014 -0.00036 3.44417 R3 3.44455 -0.00001 -0.00029 -0.00008 -0.00036 3.44419 R4 2.06279 -0.00001 0.00000 0.00000 0.00001 2.06280 R5 2.06281 -0.00001 -0.00002 0.00000 -0.00002 2.06279 R6 2.06261 -0.00008 -0.00015 0.00000 -0.00014 2.06247 R7 2.06278 0.00001 0.00000 0.00001 0.00001 2.06280 R8 2.06280 -0.00001 -0.00002 0.00000 -0.00002 2.06278 R9 2.06244 -0.00001 -0.00003 0.00001 -0.00002 2.06242 R10 2.06275 0.00001 0.00004 0.00000 0.00004 2.06279 R11 2.06282 -0.00001 -0.00003 0.00000 -0.00003 2.06279 R12 2.06242 0.00000 -0.00002 0.00002 0.00000 2.06242 A1 1.79323 0.00001 -0.00001 0.00013 0.00012 1.79335 A2 1.79305 0.00001 0.00014 0.00003 0.00018 1.79323 A3 1.79308 0.00000 0.00011 0.00009 0.00020 1.79328 A4 1.87189 0.00000 0.00006 -0.00001 0.00005 1.87194 A5 1.87148 0.00004 0.00039 -0.00001 0.00038 1.87185 A6 1.92966 -0.00002 -0.00008 0.00009 0.00002 1.92968 A7 1.91018 -0.00002 -0.00021 0.00001 -0.00020 1.90998 A8 1.93914 0.00000 -0.00014 -0.00005 -0.00018 1.93896 A9 1.93905 -0.00001 -0.00001 -0.00004 -0.00005 1.93901 A10 1.87151 0.00005 0.00034 -0.00002 0.00032 1.87183 A11 1.87184 0.00002 0.00009 -0.00002 0.00007 1.87192 A12 1.92972 -0.00002 -0.00004 0.00009 0.00005 1.92976 A13 1.91018 -0.00003 -0.00021 0.00001 -0.00020 1.90999 A14 1.93899 -0.00001 -0.00003 -0.00004 -0.00007 1.93892 A15 1.93916 -0.00001 -0.00013 -0.00003 -0.00016 1.93900 A16 1.87168 0.00004 0.00022 -0.00003 0.00020 1.87188 A17 1.87166 0.00003 0.00021 0.00002 0.00024 1.87190 A18 1.92968 -0.00001 -0.00008 0.00008 0.00000 1.92968 A19 1.91026 -0.00003 -0.00025 0.00002 -0.00023 1.91002 A20 1.93913 -0.00001 -0.00009 -0.00006 -0.00016 1.93897 A21 1.93900 -0.00001 0.00000 -0.00003 -0.00002 1.93897 D1 1.18836 -0.00001 -0.00041 -0.00002 -0.00043 1.18793 D2 -3.04463 0.00000 -0.00043 -0.00001 -0.00044 -3.04507 D3 -0.92832 0.00001 -0.00024 -0.00001 -0.00025 -0.92857 D4 3.04591 0.00000 -0.00026 0.00013 -0.00013 3.04578 D5 -1.18708 0.00000 -0.00028 0.00014 -0.00014 -1.18721 D6 0.92923 0.00001 -0.00009 0.00014 0.00005 0.92928 D7 3.04674 0.00001 -0.00114 0.00029 -0.00085 3.04589 D8 -1.18624 0.00001 -0.00117 0.00029 -0.00087 -1.18712 D9 0.93046 0.00000 -0.00129 0.00030 -0.00099 0.92946 D10 1.18921 -0.00001 -0.00132 0.00019 -0.00113 1.18808 D11 -3.04377 0.00000 -0.00135 0.00019 -0.00116 -3.04493 D12 -0.92707 -0.00001 -0.00147 0.00020 -0.00128 -0.92835 D13 1.18707 -0.00001 0.00073 -0.00017 0.00056 1.18762 D14 -3.04584 -0.00001 0.00066 -0.00015 0.00051 -3.04533 D15 -0.92947 0.00000 0.00075 -0.00013 0.00063 -0.92885 D16 3.04473 0.00001 0.00079 0.00000 0.00080 3.04553 D17 -1.18817 0.00001 0.00072 0.00002 0.00074 -1.18742 D18 0.92819 0.00001 0.00081 0.00005 0.00086 0.92906 Item Value Threshold Converged? Maximum Force 0.000122 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.002098 0.000006 NO RMS Displacement 0.000583 0.000004 NO Predicted change in Energy=-1.055770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454424 -0.219291 0.000334 2 6 0 0.331799 0.602466 -1.423972 3 1 0 -0.018626 0.094880 -2.324592 4 1 0 -0.014754 1.637542 -1.432298 5 1 0 1.419067 0.552852 -1.342968 6 6 0 0.329515 -1.864653 -0.001436 7 1 0 -0.019138 -2.390249 0.889489 8 1 0 -0.020288 -2.388980 -0.892647 9 1 0 1.416897 -1.771272 -0.002022 10 6 0 0.334993 0.600779 1.423756 11 1 0 -0.011852 1.635735 1.434340 12 1 0 -0.013054 0.091820 2.324519 13 1 0 1.422048 0.551644 1.340007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822658 0.000000 3 H 2.386191 1.091585 0.000000 4 H 2.386121 1.091581 1.782136 0.000000 5 H 2.431179 1.091410 1.800079 1.800104 0.000000 6 C 1.822575 2.847858 3.059090 3.798850 2.971727 7 H 2.386028 3.798895 4.062781 4.649066 3.964106 8 H 2.386093 3.058598 2.867060 4.062528 3.305889 9 H 2.431151 2.972207 3.307202 3.964256 2.683224 10 C 1.822587 2.847731 3.798828 3.058471 2.971914 11 H 2.386077 3.058707 4.062493 2.866640 3.306600 12 H 2.386091 3.798798 4.649115 4.062380 3.964086 13 H 2.431093 2.971667 3.964021 3.305941 2.682976 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091576 1.782137 0.000000 9 H 1.091384 1.800034 1.800077 0.000000 10 C 2.847728 3.058937 3.798764 2.971529 0.000000 11 H 3.798776 4.062691 4.649007 3.963856 1.091580 12 H 3.058628 2.867056 4.062582 3.305853 1.091581 13 H 2.971799 3.306769 3.963880 2.682724 1.091383 11 12 13 11 H 0.000000 12 H 1.782160 0.000000 13 H 1.800061 1.800061 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 -0.000037 -0.000024 -0.521108 2 6 0 1.426649 -0.817358 0.265412 3 1 0 1.439911 -1.851695 -0.083196 4 1 0 2.325539 -0.305193 -0.082772 5 1 0 1.343932 -0.770318 1.352665 6 6 0 -1.421194 -0.826726 0.265440 7 1 0 -2.323500 -0.321033 -0.083380 8 1 0 -1.427132 -1.861337 -0.082530 9 1 0 -1.339280 -0.778400 1.352673 10 6 0 -0.005388 1.644114 0.265408 11 1 0 0.883900 2.172569 -0.083088 12 1 0 -0.898250 2.166672 -0.082843 13 1 0 -0.004924 1.548938 1.352633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076151 5.9070559 3.6664254 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 185.9426515910 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= 0.995133 -0.000023 -0.000027 0.098544 Ang= -11.31 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273584 A.U. after 6 cycles NFock= 6 Conv=0.64D-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 -0.000015521 0.000015155 -0.000023510 2 6 0.000017332 -0.000007446 0.000008713 3 1 -0.000002732 -0.000001004 0.000002408 4 1 0.000000811 0.000002396 -0.000002639 5 1 -0.000012668 -0.000002026 0.000000812 6 6 0.000008856 -0.000009970 0.000013783 7 1 -0.000001206 -0.000006274 -0.000002197 8 1 -0.000002107 -0.000004949 -0.000002847 9 1 0.000003498 0.000007154 -0.000010934 10 6 0.000003412 0.000002512 0.000009225 11 1 -0.000002205 0.000002218 0.000004086 12 1 -0.000002119 0.000002366 0.000003506 13 1 0.000004651 -0.000000132 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023510 RMS 0.000007934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018093 RMS 0.000006286 Search for a local minimum. Step number 25 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 DE= 2.27D-08 DEPred=-1.06D-07 R=-2.15D-01 Trust test=-2.15D-01 RLast= 3.39D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00265 0.00546 0.01648 0.04176 0.06423 Eigenvalues --- 0.07262 0.07480 0.07719 0.07918 0.08073 Eigenvalues --- 0.11011 0.13079 0.13917 0.15150 0.15912 Eigenvalues --- 0.16123 0.16633 0.17073 0.18102 0.20318 Eigenvalues --- 0.21678 0.21886 0.27205 0.33678 0.35563 Eigenvalues --- 0.37118 0.37218 0.37287 0.37347 0.37855 Eigenvalues --- 0.38455 0.41475 0.66489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.39624 0.03252 -0.00789 0.45538 0.12375 Iteration 1 RMS(Cart)= 0.00019801 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44432 -0.00001 -0.00001 0.00001 0.00000 3.44432 R2 3.44417 0.00002 0.00010 0.00000 0.00009 3.44426 R3 3.44419 0.00002 0.00005 0.00003 0.00008 3.44427 R4 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R5 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06279 R6 2.06247 -0.00001 -0.00001 -0.00002 -0.00003 2.06244 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 2.06278 0.00001 0.00001 0.00000 0.00001 2.06279 R9 2.06242 0.00000 0.00001 -0.00001 0.00000 2.06242 R10 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R11 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R12 2.06242 0.00000 0.00000 0.00001 0.00001 2.06243 A1 1.79335 -0.00001 -0.00010 -0.00001 -0.00011 1.79323 A2 1.79323 0.00000 -0.00001 -0.00002 -0.00003 1.79320 A3 1.79328 0.00000 -0.00006 0.00000 -0.00006 1.79323 A4 1.87194 -0.00001 -0.00001 -0.00001 -0.00002 1.87192 A5 1.87185 0.00001 0.00003 0.00001 0.00004 1.87190 A6 1.92968 0.00000 -0.00004 0.00000 -0.00004 1.92964 A7 1.90998 0.00000 -0.00001 0.00001 0.00000 1.90998 A8 1.93896 0.00000 0.00002 0.00000 0.00002 1.93898 A9 1.93901 0.00000 0.00001 -0.00002 0.00000 1.93900 A10 1.87183 0.00001 0.00003 0.00003 0.00007 1.87190 A11 1.87192 0.00000 0.00000 0.00000 0.00000 1.87191 A12 1.92976 -0.00001 -0.00006 -0.00003 -0.00010 1.92967 A13 1.90999 -0.00001 -0.00001 -0.00001 -0.00001 1.90998 A14 1.93892 0.00001 0.00003 0.00002 0.00005 1.93897 A15 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A16 1.87188 0.00000 0.00001 0.00000 0.00001 1.87189 A17 1.87190 0.00000 -0.00001 0.00003 0.00002 1.87192 A18 1.92968 0.00000 -0.00003 0.00000 -0.00003 1.92964 A19 1.91002 0.00000 -0.00002 -0.00001 -0.00003 1.90999 A20 1.93897 0.00000 0.00002 -0.00001 0.00001 1.93898 A21 1.93897 0.00000 0.00002 0.00001 0.00002 1.93900 D1 1.18793 0.00000 -0.00007 -0.00002 -0.00009 1.18783 D2 -3.04507 0.00000 -0.00007 -0.00001 -0.00008 -3.04515 D3 -0.92857 0.00000 -0.00006 -0.00002 -0.00008 -0.92865 D4 3.04578 0.00000 -0.00016 -0.00004 -0.00020 3.04558 D5 -1.18721 0.00000 -0.00016 -0.00002 -0.00019 -1.18740 D6 0.92928 0.00000 -0.00015 -0.00003 -0.00018 0.92910 D7 3.04589 0.00000 -0.00041 0.00002 -0.00039 3.04550 D8 -1.18712 0.00000 -0.00040 0.00003 -0.00037 -1.18749 D9 0.92946 -0.00001 -0.00043 -0.00001 -0.00044 0.92903 D10 1.18808 0.00000 -0.00035 0.00004 -0.00030 1.18777 D11 -3.04493 0.00000 -0.00034 0.00005 -0.00029 -3.04522 D12 -0.92835 -0.00001 -0.00038 0.00002 -0.00035 -0.92870 D13 1.18762 0.00001 0.00023 -0.00011 0.00013 1.18775 D14 -3.04533 0.00001 0.00021 -0.00011 0.00010 -3.04523 D15 -0.92885 0.00001 0.00021 -0.00009 0.00013 -0.92872 D16 3.04553 -0.00001 0.00011 -0.00013 -0.00002 3.04551 D17 -1.18742 -0.00001 0.00008 -0.00013 -0.00005 -1.18747 D18 0.92906 -0.00001 0.00009 -0.00011 -0.00002 0.92904 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000806 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-1.016911D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454538 -0.219242 0.000318 2 6 0 0.331851 0.602437 -1.423939 3 1 0 -0.018441 0.094756 -2.324556 4 1 0 -0.014707 1.637510 -1.432422 5 1 0 1.419090 0.552840 -1.342751 6 6 0 0.329482 -1.864621 -0.001482 7 1 0 -0.018850 -2.390181 0.889590 8 1 0 -0.020551 -2.389061 -0.892542 9 1 0 1.416852 -1.771096 -0.002449 10 6 0 0.334950 0.600774 1.423786 11 1 0 -0.011871 1.635740 1.434435 12 1 0 -0.013087 0.091810 2.324551 13 1 0 1.422004 0.551606 1.339972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822655 0.000000 3 H 2.386172 1.091584 0.000000 4 H 2.386152 1.091582 1.782135 0.000000 5 H 2.431137 1.091394 1.800077 1.800090 0.000000 6 C 1.822625 2.847765 3.058902 3.798812 2.971593 7 H 2.386128 3.798838 4.062714 4.649091 3.963885 8 H 2.386139 3.058698 2.867058 4.062608 3.306060 9 H 2.431123 2.971788 3.306608 3.963935 2.682740 10 C 1.822629 2.847728 3.798817 3.058596 2.971765 11 H 2.386127 3.058785 4.062596 2.866859 3.306522 12 H 2.386146 3.798803 4.649112 4.062517 3.963936 13 H 2.431109 2.971569 3.963883 3.305979 2.682726 6 7 8 9 10 6 C 0.000000 7 H 1.091585 0.000000 8 H 1.091580 1.782132 0.000000 9 H 1.091385 1.800066 1.800076 0.000000 10 C 2.847734 3.058815 3.798798 2.971603 0.000000 11 H 3.798803 4.062627 4.649077 3.963889 1.091583 12 H 3.058661 2.866954 4.062569 3.306066 1.091582 13 H 2.971743 3.306511 3.963913 2.682735 1.091389 11 12 13 11 H 0.000000 12 H 1.782142 0.000000 13 H 1.800074 1.800082 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 -0.000016 -0.000002 -0.521179 2 6 0 1.331358 -0.964746 0.265449 3 1 0 1.234212 -1.994631 -0.083055 4 1 0 2.279769 -0.551435 -0.082748 5 1 0 1.254090 -0.909017 1.352677 6 6 0 -1.501173 -0.670589 0.265462 7 1 0 -2.344478 -0.071450 -0.083002 8 1 0 -1.617519 -1.698572 -0.082767 9 1 0 -1.414266 -0.631590 1.352682 10 6 0 0.169842 1.635337 0.265453 11 1 0 1.110362 2.066077 -0.083027 12 1 0 -0.662254 2.250090 -0.082752 13 1 0 0.160179 1.540549 1.352675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072973 5.9071461 3.6665022 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 185.9415374144 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= 0.998575 -0.000011 -0.000002 0.053363 Ang= -6.12 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275289 A.U. after 5 cycles NFock= 5 Conv=0.83D-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 0.000001454 0.000021161 -0.000002077 2 6 0.000001287 -0.000006023 0.000000468 3 1 -0.000000819 -0.000000953 0.000001646 4 1 0.000000732 0.000001478 0.000001419 5 1 -0.000009273 0.000001178 -0.000002042 6 6 -0.000002164 -0.000012068 -0.000001502 7 1 -0.000000409 0.000000069 -0.000000490 8 1 -0.000000289 -0.000000570 -0.000003038 9 1 0.000006247 0.000003581 0.000004659 10 6 0.000003105 -0.000006485 -0.000004300 11 1 0.000000440 0.000000263 0.000001289 12 1 0.000000136 0.000000336 0.000001609 13 1 -0.000000447 -0.000001968 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021161 RMS 0.000004840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010321 RMS 0.000003731 Search for a local minimum. Step number 26 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 DE= -1.70D-06 DEPred=-1.02D-08 R= 1.68D+02 TightC=F SS= 1.41D+00 RLast= 1.01D-03 DXNew= 8.4090D-02 3.0245D-03 Trust test= 1.68D+02 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00074 0.00794 0.01187 0.04586 Eigenvalues --- 0.05148 0.06822 0.07916 0.08126 0.08544 Eigenvalues --- 0.08724 0.08894 0.12786 0.14036 0.14976 Eigenvalues --- 0.15288 0.16036 0.16435 0.17374 0.18694 Eigenvalues --- 0.20466 0.22796 0.25490 0.31148 0.33645 Eigenvalues --- 0.36169 0.36632 0.37165 0.37320 0.37515 Eigenvalues --- 0.37735 0.39229 0.45386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.18647849D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.66999 0.27665 -0.05047 -0.01716 0.12099 Iteration 1 RMS(Cart)= 0.00085495 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44432 -0.00001 -0.00003 -0.00005 -0.00008 3.44424 R2 3.44426 0.00001 -0.00001 0.00018 0.00016 3.44442 R3 3.44427 0.00000 -0.00003 0.00063 0.00060 3.44487 R4 2.06279 0.00000 0.00000 -0.00012 -0.00012 2.06267 R5 2.06279 0.00000 0.00000 -0.00011 -0.00011 2.06268 R6 2.06244 -0.00001 -0.00001 -0.00025 -0.00026 2.06218 R7 2.06280 0.00000 0.00000 -0.00008 -0.00008 2.06271 R8 2.06279 0.00000 0.00000 -0.00008 -0.00008 2.06271 R9 2.06242 0.00001 0.00000 -0.00013 -0.00012 2.06230 R10 2.06279 0.00000 0.00000 -0.00010 -0.00010 2.06269 R11 2.06279 0.00000 0.00000 -0.00009 -0.00010 2.06270 R12 2.06243 0.00000 0.00000 0.00017 0.00016 2.06259 A1 1.79323 0.00000 0.00003 -0.00004 -0.00001 1.79323 A2 1.79320 0.00001 0.00004 -0.00025 -0.00021 1.79299 A3 1.79323 -0.00001 0.00003 -0.00025 -0.00021 1.79301 A4 1.87192 0.00000 -0.00001 -0.00017 -0.00018 1.87174 A5 1.87190 0.00000 0.00001 0.00014 0.00015 1.87205 A6 1.92964 0.00000 0.00002 -0.00042 -0.00040 1.92924 A7 1.90998 0.00000 0.00001 0.00024 0.00024 1.91022 A8 1.93898 0.00000 -0.00002 0.00025 0.00023 1.93921 A9 1.93900 0.00000 -0.00001 -0.00005 -0.00006 1.93895 A10 1.87190 0.00000 0.00001 0.00029 0.00030 1.87219 A11 1.87191 0.00000 -0.00001 -0.00008 -0.00009 1.87183 A12 1.92967 -0.00001 0.00001 -0.00049 -0.00048 1.92919 A13 1.90998 0.00000 0.00001 0.00011 0.00012 1.91010 A14 1.93897 0.00000 -0.00001 0.00020 0.00020 1.93917 A15 1.93899 0.00000 -0.00001 -0.00003 -0.00004 1.93895 A16 1.87189 0.00000 0.00000 -0.00005 -0.00005 1.87184 A17 1.87192 0.00000 0.00000 0.00024 0.00024 1.87216 A18 1.92964 0.00000 0.00002 -0.00011 -0.00009 1.92955 A19 1.90999 0.00000 0.00001 0.00003 0.00003 1.91002 A20 1.93898 0.00000 -0.00002 -0.00008 -0.00010 1.93888 A21 1.93900 0.00000 -0.00001 -0.00002 -0.00003 1.93897 D1 1.18783 0.00000 -0.00006 -0.00065 -0.00071 1.18713 D2 -3.04515 0.00000 -0.00005 -0.00038 -0.00044 -3.04559 D3 -0.92865 0.00000 -0.00005 -0.00060 -0.00065 -0.92930 D4 3.04558 0.00000 0.00000 -0.00100 -0.00100 3.04458 D5 -1.18740 0.00000 0.00000 -0.00074 -0.00073 -1.18813 D6 0.92910 0.00000 0.00001 -0.00095 -0.00094 0.92816 D7 3.04550 0.00000 -0.00007 0.00047 0.00040 3.04590 D8 -1.18749 0.00001 -0.00006 0.00071 0.00065 -1.18684 D9 0.92903 0.00001 -0.00007 0.00033 0.00025 0.92928 D10 1.18777 0.00000 -0.00014 0.00082 0.00069 1.18846 D11 -3.04522 0.00000 -0.00013 0.00106 0.00094 -3.04428 D12 -0.92870 0.00000 -0.00014 0.00068 0.00054 -0.92816 D13 1.18775 0.00000 0.00007 -0.00152 -0.00146 1.18629 D14 -3.04523 0.00000 0.00007 -0.00139 -0.00132 -3.04655 D15 -0.92872 0.00000 0.00007 -0.00133 -0.00125 -0.92998 D16 3.04551 0.00000 0.00012 -0.00172 -0.00160 3.04391 D17 -1.18747 0.00000 0.00013 -0.00158 -0.00146 -1.18893 D18 0.92904 0.00000 0.00013 -0.00152 -0.00139 0.92764 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002674 0.000006 NO RMS Displacement 0.000855 0.000004 NO Predicted change in Energy=-9.440108D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454845 -0.219363 0.000262 2 6 0 0.331505 0.602477 -1.423868 3 1 0 -0.018156 0.094222 -2.324327 4 1 0 -0.015456 1.637349 -1.432734 5 1 0 1.418572 0.553409 -1.341903 6 6 0 0.329479 -1.864692 -0.001558 7 1 0 -0.018960 -2.390738 0.889131 8 1 0 -0.019923 -2.388804 -0.893006 9 1 0 1.416724 -1.770475 -0.002180 10 6 0 0.335126 0.600714 1.423836 11 1 0 -0.010456 1.636046 1.433648 12 1 0 -0.013664 0.092822 2.324854 13 1 0 1.422236 0.550305 1.340352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822612 0.000000 3 H 2.385948 1.091518 0.000000 4 H 2.386194 1.091522 1.782186 0.000000 5 H 2.430694 1.091257 1.800054 1.799893 0.000000 6 C 1.822711 2.847788 3.058341 3.798887 2.971508 7 H 2.386409 3.798964 4.062184 4.649361 3.963837 8 H 2.386118 3.058280 2.866025 4.062171 3.305660 9 H 2.430787 2.971498 3.305804 3.963697 2.682405 10 C 1.822949 2.847707 3.798693 3.059006 2.970758 11 H 2.386340 3.057875 4.061977 2.866387 3.304225 12 H 2.386593 3.798922 4.649184 4.062639 3.963400 13 H 2.431391 2.972092 3.963914 3.307360 2.682259 6 7 8 9 10 6 C 0.000000 7 H 1.091540 0.000000 8 H 1.091538 1.782138 0.000000 9 H 1.091320 1.800097 1.799959 0.000000 10 C 2.847808 3.059423 3.798820 2.970844 0.000000 11 H 3.798755 4.063442 4.648960 3.962680 1.091529 12 H 3.059706 2.868693 4.063635 3.306505 1.091532 13 H 2.971035 3.306112 3.963088 2.681128 1.091475 11 12 13 11 H 0.000000 12 H 1.782077 0.000000 13 H 1.800040 1.800095 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 -0.000137 -0.000132 -0.521359 2 6 0 0.273343 -1.621187 0.265600 3 1 0 -0.518393 -2.287305 -0.082040 4 1 0 1.239094 -1.991630 -0.082992 5 1 0 0.258165 -1.526471 1.352633 6 6 0 -1.540683 0.574082 0.265580 7 1 0 -1.722728 1.592246 -0.083221 8 1 0 -2.344122 -0.078049 -0.081788 9 1 0 -1.450503 0.541319 1.352674 10 6 0 1.267525 1.047340 0.265392 11 1 0 2.240242 0.694236 -0.081848 12 1 0 1.106099 2.068832 -0.083803 13 1 0 1.193235 0.987522 1.352691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9070456 5.9065609 3.6665412 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 185.9377258025 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= 0.925522 0.000100 -0.000009 0.378693 Ang= 44.51 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273076 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.000011089 0.000021723 0.000153277 2 6 -0.000030419 -0.000046712 0.000051192 3 1 0.000000984 -0.000000280 -0.000048172 4 1 -0.000026700 0.000030198 -0.000001312 5 1 0.000094089 0.000002353 -0.000035316 6 6 -0.000009176 0.000069723 -0.000045622 7 1 -0.000011368 0.000006544 0.000025078 8 1 -0.000012953 -0.000027377 -0.000019214 9 1 0.000043518 -0.000028172 0.000006431 10 6 0.000038469 -0.000030854 -0.000087780 11 1 -0.000019477 0.000031426 0.000000903 12 1 -0.000020407 -0.000031695 0.000009869 13 1 -0.000057650 0.000003125 -0.000009335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153277 RMS 0.000043014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105670 RMS 0.000031591 Search for a local minimum. Step number 27 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 DE= 2.21D-06 DEPred=-9.44D-09 R=-2.34D+02 Trust test=-2.34D+02 RLast= 4.40D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00301 0.00602 0.01033 0.03100 Eigenvalues --- 0.05689 0.07048 0.07859 0.07963 0.08121 Eigenvalues --- 0.08614 0.09177 0.13202 0.14808 0.15231 Eigenvalues --- 0.15913 0.16343 0.16733 0.17695 0.18359 Eigenvalues --- 0.20851 0.21317 0.23993 0.29331 0.36309 Eigenvalues --- 0.36715 0.37110 0.37228 0.37365 0.37890 Eigenvalues --- 0.38165 0.38588 0.42703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.22203033D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05763 -0.70985 1.60151 0.06971 -0.01900 Iteration 1 RMS(Cart)= 0.00307839 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44424 0.00004 0.00013 0.00074 0.00088 3.44511 R2 3.44442 -0.00002 -0.00026 0.00306 0.00280 3.44722 R3 3.44487 -0.00011 -0.00066 -0.00017 -0.00083 3.44404 R4 2.06267 0.00004 0.00011 0.00058 0.00070 2.06337 R5 2.06268 0.00004 0.00010 0.00011 0.00022 2.06290 R6 2.06218 0.00009 0.00030 -0.00137 -0.00108 2.06110 R7 2.06271 0.00002 0.00007 0.00075 0.00083 2.06354 R8 2.06271 0.00003 0.00006 0.00000 0.00007 2.06277 R9 2.06230 0.00004 0.00012 0.00095 0.00107 2.06337 R10 2.06269 0.00004 0.00008 0.00091 0.00099 2.06369 R11 2.06270 0.00003 0.00009 0.00002 0.00010 2.06280 R12 2.06259 -0.00006 -0.00017 -0.00046 -0.00063 2.06196 A1 1.79323 -0.00002 0.00019 -0.00183 -0.00163 1.79160 A2 1.79299 0.00001 0.00026 0.00199 0.00225 1.79524 A3 1.79301 0.00003 0.00030 -0.00251 -0.00221 1.79080 A4 1.87174 0.00003 0.00018 -0.00002 0.00016 1.87190 A5 1.87205 -0.00003 -0.00024 0.00131 0.00106 1.87311 A6 1.92924 0.00006 0.00046 0.00164 0.00210 1.93134 A7 1.91022 -0.00002 -0.00019 -0.00054 -0.00073 1.90949 A8 1.93921 -0.00004 -0.00025 -0.00297 -0.00322 1.93599 A9 1.93895 -0.00001 0.00004 0.00070 0.00074 1.93969 A10 1.87219 -0.00004 -0.00041 0.00141 0.00100 1.87319 A11 1.87183 0.00001 0.00006 0.00060 0.00066 1.87249 A12 1.92919 0.00005 0.00060 -0.00038 0.00022 1.92941 A13 1.91010 0.00000 -0.00006 -0.00095 -0.00101 1.90909 A14 1.93917 -0.00001 -0.00026 -0.00087 -0.00112 1.93805 A15 1.93895 -0.00001 0.00006 0.00027 0.00033 1.93928 A16 1.87184 0.00000 0.00000 0.00070 0.00070 1.87255 A17 1.87216 -0.00004 -0.00029 0.00030 0.00001 1.87217 A18 1.92955 -0.00001 0.00016 -0.00286 -0.00271 1.92684 A19 1.91002 0.00001 0.00006 -0.00069 -0.00063 1.90939 A20 1.93888 0.00001 0.00008 0.00102 0.00110 1.93999 A21 1.93897 0.00002 -0.00001 0.00148 0.00146 1.94043 D1 1.18713 0.00000 0.00078 0.00169 0.00247 1.18960 D2 -3.04559 -0.00002 0.00053 0.00172 0.00224 -3.04335 D3 -0.92930 -0.00001 0.00070 0.00436 0.00506 -0.92424 D4 3.04458 0.00002 0.00124 -0.00094 0.00030 3.04488 D5 -1.18813 0.00000 0.00099 -0.00092 0.00007 -1.18806 D6 0.92816 0.00001 0.00116 0.00173 0.00289 0.93105 D7 3.04590 0.00000 0.00025 0.00181 0.00205 3.04795 D8 -1.18684 -0.00001 0.00000 0.00172 0.00173 -1.18512 D9 0.92928 0.00001 0.00047 0.00220 0.00267 0.93195 D10 1.18846 0.00000 -0.00019 0.00099 0.00080 1.18926 D11 -3.04428 -0.00002 -0.00043 0.00091 0.00048 -3.04381 D12 -0.92816 0.00000 0.00003 0.00138 0.00142 -0.92674 D13 1.18629 0.00002 0.00116 0.00168 0.00284 1.18914 D14 -3.04655 0.00001 0.00108 0.00139 0.00247 -3.04407 D15 -0.92998 0.00001 0.00097 0.00168 0.00266 -0.92732 D16 3.04391 0.00000 0.00154 -0.00043 0.00111 3.04502 D17 -1.18893 0.00000 0.00146 -0.00072 0.00074 -1.18819 D18 0.92764 -0.00001 0.00135 -0.00042 0.00093 0.92857 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.010129 0.000006 NO RMS Displacement 0.003077 0.000004 NO Predicted change in Energy=-2.619948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.455846 -0.216834 0.000625 2 6 0 0.331425 0.602587 -1.424983 3 1 0 -0.020228 0.094611 -2.325270 4 1 0 -0.012681 1.638521 -1.435199 5 1 0 1.418062 0.549874 -1.347262 6 6 0 0.330012 -1.863072 -0.000729 7 1 0 -0.019060 -2.390790 0.889257 8 1 0 -0.017599 -2.387681 -0.892627 9 1 0 1.417790 -1.768455 0.001006 10 6 0 0.334478 0.600002 1.425301 11 1 0 -0.010938 1.635911 1.438158 12 1 0 -0.014185 0.090336 2.325432 13 1 0 1.420953 0.548262 1.338802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823076 0.000000 3 H 2.386745 1.091887 0.000000 4 H 2.387535 1.091637 1.782117 0.000000 5 H 2.432318 1.090687 1.797899 1.799975 0.000000 6 C 1.824192 2.847450 3.059196 3.799512 2.969732 7 H 2.388835 3.799849 4.063299 4.651718 3.964195 8 H 2.387998 3.057273 2.866050 4.062598 3.301067 9 H 2.432702 2.972452 3.309149 3.964393 2.681879 10 C 1.822508 2.850287 3.801055 3.062923 2.977210 11 H 2.386862 3.063094 4.066827 2.873358 3.313621 12 H 2.386241 3.800982 4.650708 4.066844 3.968777 13 H 2.428675 2.971284 3.963361 3.307423 2.686067 6 7 8 9 10 6 C 0.000000 7 H 1.091977 0.000000 8 H 1.091573 1.781887 0.000000 9 H 1.091886 1.800230 1.800656 0.000000 10 C 2.846105 3.058949 3.797762 2.968462 0.000000 11 H 3.798622 4.063949 4.649935 3.961865 1.092056 12 H 3.057008 2.866812 4.061587 3.302819 1.091586 13 H 2.966316 3.303598 3.958342 2.675236 1.091140 11 12 13 11 H 0.000000 12 H 1.782153 0.000000 13 H 1.800879 1.800765 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 -0.000228 -0.002028 -0.521989 2 6 0 -1.557038 -0.530015 0.266159 3 1 0 -2.342037 0.143078 -0.084468 4 1 0 -1.768159 -1.544101 -0.078414 5 1 0 -1.469732 -0.494045 1.352751 6 6 0 0.318202 1.612751 0.264628 7 1 0 1.293340 1.958136 -0.084984 8 1 0 -0.455339 2.300532 -0.081958 9 1 0 0.302403 1.518916 1.352360 10 6 0 1.239673 -1.080055 0.266706 11 1 0 1.051190 -2.098589 -0.079198 12 1 0 2.221264 -0.754347 -0.082514 13 1 0 1.165686 -1.013203 1.353280 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9116664 5.8959995 3.6656754 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 185.8964752869 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= 0.762050 0.000478 0.000505 0.647518 Ang= 80.71 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683268594 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000256060 -0.000653152 -0.000188414 2 6 -0.000455727 -0.000057785 -0.000312645 3 1 -0.000144060 0.000044287 0.000221353 4 1 0.000013102 -0.000046238 0.000091783 5 1 0.000460371 0.000047705 0.000313803 6 6 -0.000005702 0.000026658 0.000194731 7 1 -0.000003674 0.000278058 -0.000155079 8 1 0.000013228 0.000085582 -0.000050080 9 1 -0.000334742 0.000051935 -0.000063832 10 6 -0.000193602 0.000452498 -0.000219528 11 1 0.000174870 -0.000271486 -0.000040089 12 1 0.000061032 -0.000076596 -0.000035952 13 1 0.000158844 0.000118535 0.000243950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653152 RMS 0.000226820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538706 RMS 0.000185589 Search for a local minimum. Step number 28 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 DE= 4.48D-06 DEPred=-2.62D-07 R=-1.71D+01 Trust test=-1.71D+01 RLast= 1.21D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 ITU= -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00291 0.00463 0.00960 0.03749 Eigenvalues --- 0.06316 0.07138 0.07751 0.07937 0.08339 Eigenvalues --- 0.08595 0.11316 0.12094 0.15031 0.15812 Eigenvalues --- 0.15923 0.16352 0.16524 0.17560 0.18375 Eigenvalues --- 0.21094 0.23558 0.26050 0.29446 0.35857 Eigenvalues --- 0.37079 0.37164 0.37224 0.37449 0.37764 Eigenvalues --- 0.38531 0.38672 0.43136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.08923524D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.01361 0.06460 0.61240 0.31633 -0.00693 Iteration 1 RMS(Cart)= 0.00288959 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44511 -0.00031 -0.00079 -0.00003 -0.00082 3.44429 R2 3.44722 -0.00054 -0.00294 0.00001 -0.00293 3.44429 R3 3.44404 0.00015 0.00024 0.00000 0.00023 3.44428 R4 2.06337 -0.00016 -0.00057 0.00000 -0.00057 2.06280 R5 2.06290 -0.00005 -0.00011 0.00001 -0.00010 2.06279 R6 2.06110 0.00048 0.00131 0.00000 0.00131 2.06241 R7 2.06354 -0.00026 -0.00074 0.00000 -0.00074 2.06280 R8 2.06277 0.00000 0.00001 0.00001 0.00002 2.06279 R9 2.06337 -0.00033 -0.00094 0.00001 -0.00093 2.06243 R10 2.06369 -0.00031 -0.00089 0.00000 -0.00089 2.06280 R11 2.06280 -0.00001 -0.00001 0.00001 0.00000 2.06279 R12 2.06196 0.00013 0.00047 0.00000 0.00047 2.06243 A1 1.79160 0.00010 0.00165 -0.00003 0.00162 1.79322 A2 1.79524 -0.00025 -0.00202 0.00003 -0.00199 1.79325 A3 1.79080 0.00019 0.00239 0.00000 0.00239 1.79320 A4 1.87190 -0.00016 0.00001 -0.00002 -0.00001 1.87190 A5 1.87311 -0.00008 -0.00120 0.00000 -0.00120 1.87191 A6 1.93134 -0.00025 -0.00169 0.00003 -0.00167 1.92968 A7 1.90949 0.00010 0.00050 -0.00001 0.00049 1.90998 A8 1.93599 0.00031 0.00295 0.00001 0.00297 1.93896 A9 1.93969 0.00006 -0.00068 -0.00001 -0.00069 1.93900 A10 1.87319 -0.00023 -0.00128 0.00000 -0.00128 1.87191 A11 1.87249 -0.00006 -0.00057 0.00001 -0.00056 1.87193 A12 1.92941 -0.00007 0.00026 -0.00002 0.00023 1.92964 A13 1.90909 0.00016 0.00088 -0.00001 0.00088 1.90997 A14 1.93805 0.00015 0.00091 0.00002 0.00093 1.93897 A15 1.93928 0.00004 -0.00028 0.00000 -0.00028 1.93900 A16 1.87255 -0.00003 -0.00065 0.00001 -0.00064 1.87191 A17 1.87217 -0.00013 -0.00024 -0.00002 -0.00026 1.87191 A18 1.92684 0.00043 0.00277 0.00003 0.00280 1.92964 A19 1.90939 0.00006 0.00060 -0.00002 0.00058 1.90998 A20 1.93999 -0.00017 -0.00100 0.00000 -0.00100 1.93899 A21 1.94043 -0.00016 -0.00142 -0.00001 -0.00143 1.93900 D1 1.18960 -0.00004 -0.00176 0.00003 -0.00173 1.18787 D2 -3.04335 -0.00005 -0.00179 0.00001 -0.00178 -3.04512 D3 -0.92424 -0.00017 -0.00437 0.00001 -0.00437 -0.92860 D4 3.04488 0.00012 0.00069 0.00003 0.00072 3.04560 D5 -1.18806 0.00011 0.00066 0.00001 0.00067 -1.18739 D6 0.93105 -0.00001 -0.00193 0.00001 -0.00192 0.92913 D7 3.04795 -0.00010 -0.00228 0.00004 -0.00224 3.04572 D8 -1.18512 -0.00007 -0.00219 0.00004 -0.00215 -1.18727 D9 0.93195 -0.00010 -0.00274 0.00003 -0.00271 0.92924 D10 1.18926 0.00007 -0.00134 0.00002 -0.00132 1.18794 D11 -3.04381 0.00011 -0.00125 0.00001 -0.00124 -3.04505 D12 -0.92674 0.00007 -0.00180 0.00001 -0.00179 -0.92853 D13 1.18914 -0.00004 -0.00150 0.00000 -0.00149 1.18764 D14 -3.04407 -0.00004 -0.00125 -0.00002 -0.00127 -3.04535 D15 -0.92732 -0.00007 -0.00150 -0.00003 -0.00153 -0.92884 D16 3.04502 0.00006 0.00039 -0.00002 0.00037 3.04539 D17 -1.18819 0.00005 0.00063 -0.00004 0.00059 -1.18760 D18 0.92857 0.00003 0.00038 -0.00005 0.00033 0.92890 Item Value Threshold Converged? Maximum Force 0.000539 0.000002 NO RMS Force 0.000186 0.000001 NO Maximum Displacement 0.008304 0.000006 NO RMS Displacement 0.002891 0.000004 NO Predicted change in Energy=-5.088032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454533 -0.219211 0.000330 2 6 0 0.331804 0.602423 -1.423963 3 1 0 -0.018560 0.094727 -2.324546 4 1 0 -0.014721 1.637509 -1.432458 5 1 0 1.419037 0.552803 -1.342868 6 6 0 0.329508 -1.864598 -0.001474 7 1 0 -0.018947 -2.390245 0.889502 8 1 0 -0.020371 -2.388984 -0.892629 9 1 0 1.416881 -1.771033 -0.002263 10 6 0 0.334972 0.600767 1.423814 11 1 0 -0.011741 1.635774 1.434432 12 1 0 -0.013172 0.091865 2.324575 13 1 0 1.422025 0.551477 1.340059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822641 0.000000 3 H 2.386143 1.091586 0.000000 4 H 2.386153 1.091584 1.782137 0.000000 5 H 2.431143 1.091382 1.800058 1.800077 0.000000 6 C 1.822641 2.847748 3.058884 3.798810 2.971572 7 H 2.386158 3.798843 4.062658 4.649120 3.963938 8 H 2.386166 3.058571 2.866916 4.062522 3.305861 9 H 2.431121 2.971854 3.306743 3.963975 2.682805 10 C 1.822632 2.847778 3.798850 3.058661 2.971873 11 H 2.386144 3.058800 4.062608 2.866892 3.306562 12 H 2.386144 3.798843 4.649125 4.062550 3.964067 13 H 2.431112 2.971698 3.963992 3.306139 2.682929 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091583 1.782132 0.000000 9 H 1.091392 1.800076 1.800086 0.000000 10 C 2.847717 3.058905 3.798787 2.971474 0.000000 11 H 3.798799 4.062737 4.649082 3.963759 1.091587 12 H 3.058705 2.867113 4.062642 3.305997 1.091584 13 H 2.971652 3.306528 3.963800 2.682518 1.091389 11 12 13 11 H 0.000000 12 H 1.782137 0.000000 13 H 1.800081 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 -0.000007 -0.000016 -0.521176 2 6 0 -1.595845 -0.395651 0.265459 3 1 0 -2.320434 0.342613 -0.083106 4 1 0 -1.891411 -1.387113 -0.082677 5 1 0 -1.503476 -0.372450 1.352678 6 6 0 0.455270 1.579849 0.265443 7 1 0 1.456885 1.838292 -0.083181 8 1 0 -0.255631 2.331531 -0.082622 9 1 0 0.429243 1.488205 1.352668 10 6 0 1.140589 -1.184176 0.265458 11 1 0 0.863408 -2.180865 -0.082887 12 1 0 2.146960 -0.944537 -0.082891 13 1 0 1.074489 -1.115554 1.352680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073157 5.9070965 3.6664827 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 185.9412619022 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= 0.999074 -0.000649 0.000038 0.043018 Ang= -4.93 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275613 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000459 -0.000026021 0.000006125 2 6 -0.000003008 0.000005705 -0.000005784 3 1 -0.000001330 0.000000722 0.000000558 4 1 -0.000001127 0.000000683 0.000000825 5 1 0.000004805 0.000004061 0.000003743 6 6 0.000002029 0.000004723 -0.000000885 7 1 -0.000000204 0.000001438 -0.000001110 8 1 -0.000000216 0.000003569 -0.000000897 9 1 -0.000006862 0.000000682 -0.000000063 10 6 0.000001240 0.000005504 -0.000000524 11 1 0.000000717 -0.000001519 0.000000272 12 1 0.000000536 -0.000000913 -0.000000668 13 1 0.000003880 0.000001367 -0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026021 RMS 0.000005054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013028 RMS 0.000004118 Search for a local minimum. Step number 29 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -7.02D-06 DEPred=-5.09D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 8.4090D-02 3.2220D-02 Trust test= 1.38D+00 RLast= 1.07D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00391 0.00953 0.03420 0.04494 Eigenvalues --- 0.06629 0.07436 0.07794 0.08052 0.08365 Eigenvalues --- 0.08624 0.10700 0.11487 0.14486 0.15166 Eigenvalues --- 0.15400 0.16319 0.16962 0.17201 0.18976 Eigenvalues --- 0.22313 0.23509 0.26023 0.27811 0.30292 Eigenvalues --- 0.36784 0.37149 0.37213 0.37254 0.38180 Eigenvalues --- 0.38755 0.39563 0.41987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.32658118D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.36494 0.00230 0.04611 0.39807 0.18858 Iteration 1 RMS(Cart)= 0.00007815 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44429 0.00001 0.00002 0.00001 0.00003 3.44432 R2 3.44429 -0.00001 -0.00002 0.00001 -0.00002 3.44428 R3 3.44428 0.00000 0.00001 -0.00002 -0.00001 3.44426 R4 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R5 2.06279 0.00000 -0.00001 0.00002 0.00001 2.06280 R6 2.06241 0.00001 0.00000 0.00001 0.00001 2.06243 R7 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06281 R8 2.06279 0.00000 -0.00001 0.00002 0.00001 2.06280 R9 2.06243 -0.00001 -0.00001 0.00001 0.00000 2.06243 R10 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R11 2.06279 0.00000 -0.00001 0.00002 0.00001 2.06280 R12 2.06243 0.00000 0.00000 0.00001 0.00001 2.06244 A1 1.79322 0.00001 0.00003 -0.00003 -0.00001 1.79321 A2 1.79325 -0.00001 -0.00003 0.00000 -0.00004 1.79322 A3 1.79320 0.00001 0.00001 -0.00002 -0.00001 1.79319 A4 1.87190 0.00000 0.00001 0.00000 0.00001 1.87190 A5 1.87191 0.00000 -0.00001 0.00001 0.00000 1.87191 A6 1.92968 0.00000 -0.00003 0.00001 -0.00002 1.92966 A7 1.90998 0.00000 0.00001 -0.00002 -0.00001 1.90997 A8 1.93896 0.00000 0.00001 0.00002 0.00004 1.93900 A9 1.93900 0.00000 0.00000 -0.00002 -0.00002 1.93898 A10 1.87191 0.00000 -0.00001 0.00002 0.00001 1.87192 A11 1.87193 0.00000 -0.00001 -0.00001 -0.00002 1.87190 A12 1.92964 0.00000 0.00001 -0.00003 -0.00001 1.92963 A13 1.90997 0.00000 0.00001 -0.00001 0.00000 1.90997 A14 1.93897 0.00000 0.00000 0.00003 0.00002 1.93900 A15 1.93900 0.00000 0.00000 0.00001 0.00000 1.93900 A16 1.87191 0.00000 -0.00001 0.00000 -0.00001 1.87189 A17 1.87191 0.00000 0.00001 -0.00002 -0.00001 1.87190 A18 1.92964 0.00000 0.00000 0.00004 0.00003 1.92967 A19 1.90998 0.00000 0.00002 -0.00002 0.00000 1.90997 A20 1.93899 0.00000 -0.00001 0.00001 0.00000 1.93899 A21 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 D1 1.18787 0.00000 -0.00003 -0.00010 -0.00014 1.18773 D2 -3.04512 0.00000 -0.00002 -0.00012 -0.00014 -3.04526 D3 -0.92860 -0.00001 -0.00004 -0.00014 -0.00017 -0.92878 D4 3.04560 0.00000 -0.00002 -0.00013 -0.00015 3.04545 D5 -1.18739 0.00000 -0.00001 -0.00015 -0.00016 -1.18755 D6 0.92913 0.00000 -0.00002 -0.00017 -0.00019 0.92894 D7 3.04572 0.00000 -0.00004 0.00003 0.00000 3.04571 D8 -1.18727 0.00000 -0.00003 0.00002 -0.00001 -1.18728 D9 0.92924 0.00000 -0.00003 0.00000 -0.00003 0.92921 D10 1.18794 0.00001 -0.00001 0.00005 0.00004 1.18798 D11 -3.04505 0.00001 -0.00001 0.00004 0.00003 -3.04502 D12 -0.92853 0.00001 -0.00001 0.00002 0.00001 -0.92853 D13 1.18764 0.00000 -0.00002 0.00004 0.00002 1.18766 D14 -3.04535 0.00000 0.00000 0.00001 0.00000 -3.04534 D15 -0.92884 0.00000 0.00000 0.00001 0.00001 -0.92884 D16 3.04539 0.00000 0.00000 -0.00001 0.00000 3.04539 D17 -1.18760 0.00000 0.00002 -0.00004 -0.00001 -1.18761 D18 0.92890 0.00000 0.00002 -0.00003 -0.00001 0.92889 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.334778D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454554 -0.219220 0.000344 2 6 0 0.331806 0.602424 -1.423948 3 1 0 -0.018441 0.094648 -2.324533 4 1 0 -0.014831 1.637476 -1.432523 5 1 0 1.419044 0.552942 -1.342740 6 6 0 0.329481 -1.864601 -0.001471 7 1 0 -0.018972 -2.390264 0.889498 8 1 0 -0.020420 -2.388963 -0.892638 9 1 0 1.416853 -1.771023 -0.002286 10 6 0 0.335000 0.600757 1.423794 11 1 0 -0.011713 1.635764 1.434405 12 1 0 -0.013132 0.091865 2.324570 13 1 0 1.422061 0.551468 1.340037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822654 0.000000 3 H 2.386160 1.091587 0.000000 4 H 2.386166 1.091588 1.782137 0.000000 5 H 2.431147 1.091389 1.800087 1.800075 0.000000 6 C 1.822633 2.847745 3.058810 3.798816 2.971643 7 H 2.386159 3.798849 4.062608 4.649139 3.963993 8 H 2.386142 3.058553 2.866819 4.062477 3.305972 9 H 2.431103 2.971817 3.306603 3.963983 2.682841 10 C 1.822626 2.847744 3.798818 3.058711 2.971724 11 H 2.386128 3.058755 4.062598 2.866931 3.306373 12 H 2.386138 3.798821 4.649107 4.062594 3.963948 13 H 2.431136 2.971677 3.963938 3.306231 2.682779 6 7 8 9 10 6 C 0.000000 7 H 1.091590 0.000000 8 H 1.091588 1.782137 0.000000 9 H 1.091391 1.800092 1.800091 0.000000 10 C 2.847701 3.058917 3.798764 2.971439 0.000000 11 H 3.798777 4.062742 4.649046 3.963720 1.091586 12 H 3.058694 2.867129 4.062633 3.305975 1.091589 13 H 2.971660 3.306561 3.963801 2.682503 1.091396 11 12 13 11 H 0.000000 12 H 1.782139 0.000000 13 H 1.800086 1.800089 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 0.000002 -0.000001 -0.521190 2 6 0 -1.644134 0.008236 0.265461 3 1 0 -2.165255 0.901876 -0.082967 4 1 0 -2.174117 -0.880239 -0.082812 5 1 0 -1.548873 0.007844 1.352684 6 6 0 0.829199 1.419717 0.265462 7 1 0 1.863613 1.424370 -0.083154 8 1 0 0.324581 2.322920 -0.082603 9 1 0 0.781436 1.337241 1.352684 10 6 0 0.814936 -1.427948 0.265460 11 1 0 0.301538 -2.326069 -0.082910 12 1 0 1.849349 -1.442723 -0.082873 13 1 0 0.767699 -1.345227 1.352691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073062 5.9071258 3.6665263 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 185.9414462814 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= 0.992319 -0.000009 0.000002 0.123704 Ang= -14.21 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273604 A.U. after 4 cycles NFock= 4 Conv=0.89D-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 0.000005128 0.000001257 -0.000003872 2 6 -0.000007712 0.000001841 -0.000002534 3 1 0.000000718 -0.000000645 0.000001836 4 1 -0.000000562 -0.000002327 0.000001967 5 1 -0.000000095 -0.000000777 0.000000712 6 6 0.000000670 -0.000001822 -0.000004933 7 1 0.000001507 0.000002776 -0.000002230 8 1 0.000001625 -0.000000863 0.000002573 9 1 -0.000001976 -0.000002152 0.000003805 10 6 0.000002517 0.000006331 0.000001228 11 1 0.000001265 -0.000000727 0.000002662 12 1 0.000000954 0.000002041 -0.000001896 13 1 -0.000004039 -0.000004934 0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007712 RMS 0.000002820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005449 RMS 0.000002439 Search for a local minimum. Step number 30 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 2.01D-06 DEPred=-2.33D-09 R=-8.60D+02 Trust test=-8.60D+02 RLast= 4.09D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 ITU= -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00291 0.00640 0.03751 0.04278 Eigenvalues --- 0.06974 0.07681 0.07890 0.08183 0.08880 Eigenvalues --- 0.10508 0.10713 0.12066 0.15055 0.15877 Eigenvalues --- 0.16042 0.16745 0.18040 0.18677 0.20063 Eigenvalues --- 0.21962 0.25656 0.28559 0.30812 0.35443 Eigenvalues --- 0.36823 0.37189 0.37276 0.37427 0.38609 Eigenvalues --- 0.40752 0.47547 0.58547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.92514352D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03394 0.38115 -0.00992 0.02942 -0.43458 Iteration 1 RMS(Cart)= 0.00017187 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44432 -0.00001 -0.00002 0.00002 0.00000 3.44431 R2 3.44428 0.00000 -0.00001 -0.00002 -0.00003 3.44424 R3 3.44426 0.00000 0.00002 0.00000 0.00002 3.44429 R4 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R5 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R6 2.06243 0.00000 0.00000 0.00001 0.00001 2.06244 R7 2.06281 0.00000 -0.00001 0.00001 0.00000 2.06281 R8 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R9 2.06243 0.00000 -0.00001 0.00001 0.00000 2.06243 R10 2.06280 0.00000 -0.00001 0.00002 0.00001 2.06281 R11 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R12 2.06244 0.00000 0.00001 0.00000 0.00001 2.06245 A1 1.79321 0.00000 0.00001 0.00002 0.00003 1.79325 A2 1.79322 0.00000 -0.00001 -0.00004 -0.00005 1.79317 A3 1.79319 0.00000 0.00001 -0.00001 0.00000 1.79319 A4 1.87190 0.00000 -0.00001 0.00000 -0.00001 1.87189 A5 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A6 1.92966 0.00000 -0.00001 0.00001 0.00000 1.92966 A7 1.90997 0.00000 0.00001 0.00000 0.00001 1.90998 A8 1.93900 0.00000 0.00003 0.00000 0.00003 1.93903 A9 1.93898 0.00000 -0.00001 0.00001 0.00000 1.93898 A10 1.87192 0.00000 0.00000 -0.00004 -0.00004 1.87188 A11 1.87190 0.00000 0.00000 0.00000 -0.00001 1.87190 A12 1.92963 0.00000 -0.00002 0.00005 0.00002 1.92965 A13 1.90997 0.00000 0.00001 -0.00001 0.00000 1.90997 A14 1.93900 0.00000 0.00002 -0.00001 0.00000 1.93900 A15 1.93900 0.00000 0.00000 0.00002 0.00001 1.93901 A16 1.87189 0.00001 0.00000 0.00001 0.00001 1.87190 A17 1.87190 0.00000 0.00000 -0.00002 -0.00001 1.87189 A18 1.92967 0.00000 0.00003 -0.00002 0.00000 1.92968 A19 1.90997 0.00000 0.00000 0.00000 0.00000 1.90998 A20 1.93899 0.00000 -0.00001 0.00002 0.00001 1.93900 A21 1.93899 0.00000 -0.00001 0.00000 -0.00001 1.93898 D1 1.18773 0.00000 -0.00003 0.00002 -0.00001 1.18772 D2 -3.04526 0.00000 -0.00002 0.00001 -0.00002 -3.04528 D3 -0.92878 0.00000 -0.00005 0.00001 -0.00003 -0.92881 D4 3.04545 0.00000 -0.00002 0.00000 -0.00001 3.04543 D5 -1.18755 0.00000 -0.00002 -0.00001 -0.00002 -1.18757 D6 0.92894 0.00000 -0.00004 0.00000 -0.00004 0.92890 D7 3.04571 0.00000 0.00008 0.00022 0.00029 3.04601 D8 -1.18728 0.00000 0.00009 0.00019 0.00028 -1.18701 D9 0.92921 0.00000 0.00007 0.00024 0.00030 0.92951 D10 1.18798 0.00000 0.00008 0.00026 0.00034 1.18831 D11 -3.04502 0.00000 0.00009 0.00023 0.00032 -3.04470 D12 -0.92853 0.00000 0.00007 0.00028 0.00034 -0.92818 D13 1.18766 0.00000 -0.00010 -0.00012 -0.00022 1.18744 D14 -3.04534 0.00000 -0.00010 -0.00012 -0.00022 -3.04556 D15 -0.92884 -0.00001 -0.00010 -0.00014 -0.00024 -0.92907 D16 3.04539 0.00000 -0.00009 -0.00011 -0.00020 3.04519 D17 -1.18761 0.00000 -0.00009 -0.00011 -0.00020 -1.18781 D18 0.92889 0.00000 -0.00009 -0.00012 -0.00022 0.92868 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000582 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-1.830921D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454555 -0.219271 0.000358 2 6 0 0.331734 0.602434 -1.423935 3 1 0 -0.018513 0.094645 -2.324515 4 1 0 -0.014976 1.637469 -1.432473 5 1 0 1.418981 0.553027 -1.342732 6 6 0 0.329509 -1.864619 -0.001459 7 1 0 -0.019182 -2.390364 0.889370 8 1 0 -0.020175 -2.388885 -0.892774 9 1 0 1.416883 -1.771043 -0.001978 10 6 0 0.335057 0.600760 1.423759 11 1 0 -0.011516 1.635819 1.434255 12 1 0 -0.013186 0.091997 2.324571 13 1 0 1.422122 0.551304 1.340062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822653 0.000000 3 H 2.386150 1.091589 0.000000 4 H 2.386152 1.091594 1.782149 0.000000 5 H 2.431147 1.091394 1.800111 1.800084 0.000000 6 C 1.822616 2.847770 3.058827 3.798827 2.971695 7 H 2.386113 3.798864 4.062552 4.649130 3.964107 8 H 2.386125 3.058425 2.866672 4.062367 3.305825 9 H 2.431107 2.972021 3.306862 3.964151 2.683082 10 C 1.822637 2.847696 3.798779 3.058652 2.971640 11 H 2.386148 3.058587 4.062465 2.866731 3.306119 12 H 2.386139 3.798791 4.649090 4.062495 3.963933 13 H 2.431154 2.971740 3.963974 3.306351 2.682797 6 7 8 9 10 6 C 0.000000 7 H 1.091591 0.000000 8 H 1.091593 1.782145 0.000000 9 H 1.091393 1.800095 1.800106 0.000000 10 C 2.847696 3.059065 3.798749 2.971283 0.000000 11 H 3.798768 4.062894 4.649020 3.963559 1.091591 12 H 3.058791 2.867396 4.062774 3.305881 1.091593 13 H 2.971559 3.306644 3.963646 2.682237 1.091403 11 12 13 11 H 0.000000 12 H 1.782148 0.000000 13 H 1.800101 1.800091 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 0.000019 0.000027 -0.521192 2 6 0 -1.411216 0.843620 0.265466 3 1 0 -1.405133 1.878105 -0.082917 4 1 0 -2.319513 0.348410 -0.082875 5 1 0 -1.329442 0.794733 1.352694 6 6 0 1.436224 0.800269 0.265482 7 1 0 2.329086 0.278126 -0.083422 8 1 0 1.461209 1.834669 -0.082323 9 1 0 1.353319 0.753266 1.352706 10 6 0 -0.025036 -1.643925 0.265445 11 1 0 -0.924099 -2.155780 -0.082781 12 1 0 0.857840 -2.183051 -0.083049 13 1 0 -0.023404 -1.548696 1.352684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073848 5.9070817 3.6665512 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 185.9416401595 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= 0.964592 -0.000015 -0.000009 0.263748 Ang= -30.59 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273691 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000008581 0.000012736 -0.000003138 2 6 -0.000002434 0.000001900 0.000003309 3 1 0.000003910 0.000002930 0.000001024 4 1 0.000001235 -0.000006264 -0.000001274 5 1 -0.000005386 -0.000006690 -0.000004451 6 6 -0.000001294 -0.000006502 0.000002084 7 1 0.000004222 0.000000338 -0.000003215 8 1 0.000003285 0.000000216 0.000005955 9 1 -0.000000554 -0.000000846 -0.000006863 10 6 -0.000005392 0.000004119 0.000011573 11 1 0.000001477 -0.000004001 0.000000522 12 1 0.000002468 0.000002696 -0.000003820 13 1 -0.000010119 -0.000000633 -0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012736 RMS 0.000004884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010326 RMS 0.000004530 Search for a local minimum. Step number 31 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -8.66D-08 DEPred=-1.83D-09 R= 4.73D+01 Trust test= 4.73D+01 RLast= 9.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00484 0.00561 0.01176 0.04738 0.06362 Eigenvalues --- 0.07067 0.07727 0.08020 0.08205 0.08723 Eigenvalues --- 0.11097 0.12130 0.13298 0.14226 0.14604 Eigenvalues --- 0.16194 0.16450 0.16923 0.17957 0.20442 Eigenvalues --- 0.21237 0.22998 0.27765 0.31686 0.35007 Eigenvalues --- 0.36957 0.37211 0.37243 0.37329 0.38231 Eigenvalues --- 0.38945 0.39995 0.48357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.27165 0.32438 0.39596 -0.00302 0.01103 Iteration 1 RMS(Cart)= 0.00012395 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44431 0.00000 -0.00001 0.00001 0.00000 3.44431 R2 3.44424 0.00001 0.00002 0.00000 0.00002 3.44426 R3 3.44429 0.00000 0.00000 0.00000 0.00000 3.44428 R4 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06279 R5 2.06281 -0.00001 -0.00001 -0.00001 -0.00002 2.06279 R6 2.06244 -0.00001 -0.00001 0.00000 -0.00001 2.06243 R7 2.06281 0.00000 -0.00001 -0.00001 -0.00001 2.06280 R8 2.06281 -0.00001 -0.00001 -0.00001 -0.00002 2.06279 R9 2.06243 0.00000 -0.00001 -0.00001 -0.00001 2.06242 R10 2.06281 0.00000 -0.00001 0.00000 -0.00001 2.06280 R11 2.06281 -0.00001 -0.00001 -0.00001 -0.00002 2.06279 R12 2.06245 -0.00001 -0.00001 -0.00001 -0.00002 2.06243 A1 1.79325 -0.00001 -0.00002 0.00001 -0.00001 1.79324 A2 1.79317 0.00001 0.00004 -0.00001 0.00003 1.79320 A3 1.79319 0.00000 0.00001 0.00003 0.00003 1.79323 A4 1.87189 0.00000 0.00001 0.00001 0.00002 1.87190 A5 1.87189 0.00000 0.00001 0.00000 0.00001 1.87190 A6 1.92966 0.00000 0.00000 -0.00001 -0.00001 1.92965 A7 1.90998 0.00000 0.00000 0.00001 0.00001 1.90998 A8 1.93903 -0.00001 -0.00002 -0.00001 -0.00003 1.93899 A9 1.93898 0.00000 0.00001 0.00000 0.00001 1.93899 A10 1.87188 0.00000 0.00002 -0.00001 0.00002 1.87190 A11 1.87190 0.00000 0.00001 0.00000 0.00002 1.87191 A12 1.92965 0.00000 -0.00002 0.00001 -0.00001 1.92964 A13 1.90997 0.00000 0.00000 0.00000 0.00000 1.90997 A14 1.93900 0.00000 -0.00001 -0.00001 -0.00001 1.93899 A15 1.93901 0.00000 -0.00001 0.00000 -0.00001 1.93900 A16 1.87190 0.00000 0.00000 0.00001 0.00001 1.87191 A17 1.87189 0.00000 0.00001 0.00001 0.00002 1.87191 A18 1.92968 -0.00001 -0.00001 -0.00003 -0.00004 1.92964 A19 1.90998 0.00000 0.00000 0.00000 0.00000 1.90997 A20 1.93900 0.00000 -0.00001 0.00001 0.00000 1.93899 A21 1.93898 0.00000 0.00001 0.00001 0.00001 1.93899 D1 1.18772 0.00000 0.00005 -0.00001 0.00004 1.18776 D2 -3.04528 0.00000 0.00006 0.00000 0.00006 -3.04522 D3 -0.92881 0.00000 0.00008 0.00000 0.00007 -0.92874 D4 3.04543 0.00000 0.00006 0.00001 0.00008 3.04551 D5 -1.18757 0.00000 0.00008 0.00002 0.00010 -1.18747 D6 0.92890 0.00001 0.00009 0.00002 0.00011 0.92901 D7 3.04601 0.00000 -0.00022 -0.00001 -0.00022 3.04578 D8 -1.18701 0.00000 -0.00020 -0.00001 -0.00021 -1.18721 D9 0.92951 0.00000 -0.00022 0.00000 -0.00022 0.92929 D10 1.18831 -0.00001 -0.00026 0.00000 -0.00026 1.18805 D11 -3.04470 -0.00001 -0.00024 0.00000 -0.00024 -3.04494 D12 -0.92818 -0.00001 -0.00026 0.00000 -0.00025 -0.92843 D13 1.18744 0.00000 0.00013 -0.00005 0.00009 1.18753 D14 -3.04556 0.00000 0.00014 -0.00004 0.00010 -3.04546 D15 -0.92907 0.00000 0.00015 -0.00005 0.00011 -0.92897 D16 3.04519 0.00000 0.00013 -0.00004 0.00009 3.04528 D17 -1.18781 0.00000 0.00014 -0.00003 0.00011 -1.18770 D18 0.92868 0.00000 0.00015 -0.00004 0.00011 0.92879 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-3.640631D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454539 -0.219256 0.000350 2 6 0 0.331779 0.602432 -1.423937 3 1 0 -0.018491 0.094688 -2.324526 4 1 0 -0.014848 1.637484 -1.432455 5 1 0 1.419018 0.552929 -1.342755 6 6 0 0.329504 -1.864625 -0.001480 7 1 0 -0.019005 -2.390300 0.889454 8 1 0 -0.020338 -2.388965 -0.892678 9 1 0 1.416871 -1.771059 -0.002217 10 6 0 0.335001 0.600776 1.423788 11 1 0 -0.011642 1.635805 1.434333 12 1 0 -0.013182 0.091960 2.324582 13 1 0 1.422055 0.551404 1.340050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822652 0.000000 3 H 2.386158 1.091583 0.000000 4 H 2.386156 1.091584 1.782140 0.000000 5 H 2.431135 1.091389 1.800081 1.800077 0.000000 6 C 1.822626 2.847764 3.058848 3.798820 2.971637 7 H 2.386132 3.798851 4.062614 4.649120 3.963995 8 H 2.386140 3.058542 2.866832 4.062472 3.305912 9 H 2.431105 2.971897 3.306719 3.964034 2.682902 10 C 1.822636 2.847727 3.798808 3.058640 2.971724 11 H 2.386151 3.058677 4.062525 2.866790 3.306301 12 H 2.386148 3.798812 4.649112 4.062508 3.963969 13 H 2.431114 2.971687 3.963947 3.306212 2.682807 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091583 1.782132 0.000000 9 H 1.091385 1.800076 1.800082 0.000000 10 C 2.847740 3.058982 3.798793 2.971454 0.000000 11 H 3.798810 4.062816 4.649068 3.963717 1.091585 12 H 3.058795 2.867270 4.062733 3.306038 1.091584 13 H 2.971627 3.306556 3.963753 2.682451 1.091392 11 12 13 11 H 0.000000 12 H 1.782135 0.000000 13 H 1.800084 1.800082 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 0.000018 0.000004 -0.521180 2 6 0 -1.203837 1.119828 0.265450 3 1 0 -0.981824 2.130199 -0.082996 4 1 0 -2.195553 0.825253 -0.082804 5 1 0 -1.134004 1.055032 1.352673 6 6 0 1.571719 0.482612 0.265465 7 1 0 2.335769 -0.214670 -0.083220 8 1 0 1.812351 1.488865 -0.082538 9 1 0 1.480760 0.454223 1.352683 10 6 0 -0.367909 -1.602446 0.265450 11 1 0 -1.354018 -1.915241 -0.082841 12 1 0 0.382911 -2.314094 -0.082947 13 1 0 -0.346521 -1.509597 1.352675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072830 5.9071486 3.6664987 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 185.9414434275 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= 0.994469 0.000014 0.000003 0.105032 Ang= 12.06 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274877 A.U. after 5 cycles NFock= 5 Conv=0.40D-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 -0.000001646 -0.000025547 -0.000021285 2 6 0.000000057 -0.000003092 0.000002414 3 1 0.000000539 -0.000000790 0.000000139 4 1 -0.000000857 0.000000419 0.000000217 5 1 0.000003354 0.000003321 0.000003468 6 6 0.000000718 0.000008246 0.000008679 7 1 0.000001234 0.000003833 0.000001082 8 1 -0.000000278 -0.000001298 -0.000000513 9 1 -0.000004346 0.000000550 -0.000003644 10 6 0.000001281 0.000010483 0.000008095 11 1 -0.000000839 -0.000000384 -0.000002040 12 1 0.000000258 -0.000000003 0.000001777 13 1 0.000000525 0.000004263 0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025547 RMS 0.000006329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017331 RMS 0.000004525 Search for a local minimum. Step number 32 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.19D-06 DEPred=-3.64D-09 R= 3.26D+02 TightC=F SS= 1.41D+00 RLast= 6.64D-04 DXNew= 8.4090D-02 1.9932D-03 Trust test= 3.26D+02 RLast= 6.64D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00438 0.00570 0.03167 0.05152 Eigenvalues --- 0.06994 0.07715 0.07943 0.08110 0.08475 Eigenvalues --- 0.10447 0.11211 0.12906 0.14390 0.15682 Eigenvalues --- 0.16139 0.16888 0.17796 0.19197 0.21193 Eigenvalues --- 0.22295 0.26184 0.28745 0.34075 0.36707 Eigenvalues --- 0.37123 0.37211 0.37292 0.37703 0.38762 Eigenvalues --- 0.39383 0.47026 0.97215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.02471391D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.20139 0.25487 0.50624 0.45298 -0.01269 Iteration 1 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44431 0.00000 -0.00002 0.00001 -0.00001 3.44431 R2 3.44426 -0.00001 -0.00002 -0.00001 -0.00003 3.44423 R3 3.44428 0.00002 -0.00001 0.00002 0.00001 3.44430 R4 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06278 R5 2.06279 0.00000 0.00001 -0.00002 -0.00001 2.06279 R6 2.06243 0.00000 0.00001 -0.00001 0.00000 2.06243 R7 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06278 R8 2.06279 0.00000 0.00001 -0.00002 -0.00001 2.06279 R9 2.06242 -0.00001 0.00000 -0.00002 -0.00001 2.06240 R10 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06279 R11 2.06279 0.00000 0.00001 -0.00002 -0.00001 2.06279 R12 2.06243 0.00000 0.00001 -0.00002 -0.00001 2.06243 A1 1.79324 0.00001 0.00001 0.00002 0.00003 1.79326 A2 1.79320 -0.00001 0.00000 -0.00004 -0.00003 1.79316 A3 1.79323 0.00000 -0.00001 0.00005 0.00004 1.79327 A4 1.87190 0.00000 -0.00001 0.00002 0.00001 1.87192 A5 1.87190 0.00000 -0.00001 0.00000 -0.00001 1.87189 A6 1.92965 0.00000 0.00000 -0.00002 -0.00002 1.92963 A7 1.90998 0.00000 -0.00001 0.00002 0.00001 1.91000 A8 1.93899 0.00000 0.00004 -0.00003 0.00001 1.93900 A9 1.93899 0.00000 -0.00001 0.00001 0.00000 1.93898 A10 1.87190 0.00000 0.00000 -0.00002 -0.00002 1.87188 A11 1.87191 0.00000 -0.00001 0.00001 0.00000 1.87191 A12 1.92964 0.00000 -0.00001 0.00001 0.00001 1.92965 A13 1.90997 0.00000 0.00001 0.00001 0.00002 1.90999 A14 1.93899 0.00000 0.00001 -0.00001 0.00000 1.93899 A15 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A16 1.87191 0.00000 -0.00002 0.00003 0.00000 1.87192 A17 1.87191 0.00000 -0.00001 0.00003 0.00002 1.87193 A18 1.92964 0.00000 0.00006 -0.00008 -0.00002 1.92962 A19 1.90997 0.00000 0.00001 0.00000 0.00001 1.90998 A20 1.93899 0.00000 -0.00002 0.00001 -0.00001 1.93898 A21 1.93899 0.00000 -0.00002 0.00002 0.00000 1.93899 D1 1.18776 0.00000 0.00000 -0.00003 -0.00002 1.18774 D2 -3.04522 0.00000 -0.00001 0.00001 -0.00001 -3.04523 D3 -0.92874 0.00000 -0.00003 0.00001 -0.00003 -0.92876 D4 3.04551 0.00000 0.00000 0.00002 0.00002 3.04553 D5 -1.18747 0.00000 -0.00002 0.00005 0.00004 -1.18744 D6 0.92901 0.00000 -0.00004 0.00006 0.00002 0.92903 D7 3.04578 -0.00001 -0.00003 -0.00005 -0.00008 3.04570 D8 -1.18721 -0.00001 -0.00004 -0.00004 -0.00007 -1.18729 D9 0.92929 -0.00001 -0.00005 -0.00003 -0.00007 0.92922 D10 1.18805 0.00000 -0.00004 -0.00003 -0.00006 1.18799 D11 -3.04494 0.00000 -0.00004 -0.00002 -0.00006 -3.04500 D12 -0.92843 0.00000 -0.00005 -0.00001 -0.00006 -0.92849 D13 1.18753 0.00000 0.00008 -0.00013 -0.00005 1.18747 D14 -3.04546 0.00000 0.00007 -0.00010 -0.00004 -3.04549 D15 -0.92897 0.00000 0.00007 -0.00011 -0.00004 -0.92900 D16 3.04528 0.00000 0.00008 -0.00010 -0.00002 3.04526 D17 -1.18770 0.00000 0.00007 -0.00007 0.00000 -1.18770 D18 0.92879 0.00000 0.00008 -0.00008 0.00000 0.92879 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.141128D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454522 -0.219298 0.000345 2 6 0 0.331786 0.602441 -1.423914 3 1 0 -0.018450 0.094716 -2.324522 4 1 0 -0.014862 1.637481 -1.432397 5 1 0 1.419026 0.552959 -1.342702 6 6 0 0.329502 -1.864658 -0.001495 7 1 0 -0.018965 -2.390286 0.889474 8 1 0 -0.020394 -2.389010 -0.892658 9 1 0 1.416863 -1.771110 -0.002296 10 6 0 0.334991 0.600790 1.423775 11 1 0 -0.011650 1.635816 1.434279 12 1 0 -0.013183 0.092006 2.324585 13 1 0 1.422042 0.551424 1.340037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822649 0.000000 3 H 2.386162 1.091579 0.000000 4 H 2.386144 1.091580 1.782140 0.000000 5 H 2.431119 1.091391 1.800082 1.800074 0.000000 6 C 1.822609 2.847781 3.058867 3.798822 2.971661 7 H 2.386095 3.798843 4.062635 4.649088 3.963979 8 H 2.386120 3.058601 2.866902 4.062509 3.306003 9 H 2.431092 2.971890 3.306684 3.964028 2.682907 10 C 1.822643 2.847691 3.798784 3.058569 2.971669 11 H 2.386159 3.058608 4.062465 2.866679 3.306212 12 H 2.386165 3.798788 4.649110 4.062439 3.963924 13 H 2.431107 2.971646 3.963910 3.306146 2.682741 6 7 8 9 10 6 C 0.000000 7 H 1.091577 0.000000 8 H 1.091579 1.782134 0.000000 9 H 1.091377 1.800066 1.800070 0.000000 10 C 2.847781 3.058971 3.798824 2.971538 0.000000 11 H 3.798835 4.062803 4.649079 3.963779 1.091581 12 H 3.058858 2.867290 4.062775 3.306147 1.091579 13 H 2.971666 3.306534 3.963799 2.682545 1.091389 11 12 13 11 H 0.000000 12 H 1.782133 0.000000 13 H 1.800072 1.800075 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 0.000050 -0.000003 -0.521168 2 6 0 -0.792729 1.440416 0.265435 3 1 0 -0.265553 2.330493 -0.082978 4 1 0 -1.826799 1.471113 -0.082851 5 1 0 -0.746728 1.356991 1.352660 6 6 0 1.643814 -0.033733 0.265476 7 1 0 2.151092 -0.935212 -0.083158 8 1 0 2.187413 0.846551 -0.082582 9 1 0 1.548548 -0.032146 1.352686 10 6 0 -0.851158 -1.406676 0.265434 11 1 0 -1.885614 -1.394963 -0.082865 12 1 0 -0.360929 -2.317638 -0.082943 13 1 0 -0.801793 -1.325185 1.352656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074299 5.9070504 3.6664867 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 185.9417835452 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= 0.987351 0.000000 0.000008 0.158551 Ang= 18.25 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273784 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006910 0.000019695 -0.000004774 2 6 0.000005753 -0.000011118 0.000005201 3 1 -0.000000578 -0.000000560 -0.000003208 4 1 -0.000002175 0.000001858 -0.000000937 5 1 0.000001985 0.000002456 0.000001243 6 6 -0.000002648 -0.000002720 0.000006307 7 1 -0.000000447 -0.000003981 0.000003609 8 1 -0.000002263 -0.000001493 -0.000003040 9 1 0.000007683 -0.000001245 -0.000003468 10 6 0.000005071 -0.000009468 -0.000001512 11 1 -0.000002944 0.000001766 -0.000000719 12 1 -0.000001193 -0.000001032 0.000002466 13 1 -0.000001334 0.000005843 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019695 RMS 0.000005119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009958 RMS 0.000002968 Search for a local minimum. Step number 33 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 1.09D-06 DEPred=-2.14D-09 R=-5.10D+02 Trust test=-5.10D+02 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00340 0.00395 0.00898 0.03954 0.05578 Eigenvalues --- 0.07042 0.07824 0.07948 0.08214 0.08847 Eigenvalues --- 0.09541 0.10006 0.11742 0.15132 0.15514 Eigenvalues --- 0.15891 0.16996 0.17676 0.18070 0.19847 Eigenvalues --- 0.20923 0.24320 0.31299 0.35511 0.36204 Eigenvalues --- 0.36974 0.37172 0.37297 0.37577 0.38201 Eigenvalues --- 0.39984 0.49831 0.61652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.27261 -0.12344 0.13220 0.46838 0.25024 Iteration 1 RMS(Cart)= 0.00006414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44431 0.00000 0.00000 -0.00001 -0.00001 3.44430 R2 3.44423 0.00001 0.00003 0.00001 0.00004 3.44428 R3 3.44430 0.00000 -0.00002 0.00000 -0.00002 3.44427 R4 2.06278 0.00000 0.00001 0.00000 0.00001 2.06279 R5 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R6 2.06243 0.00000 0.00000 0.00000 -0.00001 2.06242 R7 2.06278 0.00000 0.00002 -0.00001 0.00001 2.06279 R8 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R9 2.06240 0.00001 0.00002 0.00000 0.00002 2.06242 R10 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R11 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06279 R12 2.06243 0.00000 0.00001 -0.00001 0.00000 2.06242 A1 1.79326 0.00000 -0.00003 0.00000 -0.00003 1.79323 A2 1.79316 0.00000 0.00004 0.00000 0.00005 1.79321 A3 1.79327 0.00000 -0.00006 0.00004 -0.00002 1.79325 A4 1.87192 0.00000 -0.00001 0.00001 -0.00001 1.87191 A5 1.87189 0.00000 0.00001 0.00001 0.00001 1.87191 A6 1.92963 0.00000 0.00003 0.00000 0.00002 1.92965 A7 1.91000 0.00000 -0.00002 0.00000 -0.00002 1.90998 A8 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A9 1.93898 0.00000 0.00000 0.00000 -0.00001 1.93898 A10 1.87188 0.00000 0.00003 0.00000 0.00003 1.87191 A11 1.87191 0.00000 0.00000 -0.00001 -0.00001 1.87190 A12 1.92965 0.00000 -0.00001 0.00001 -0.00001 1.92965 A13 1.90999 0.00000 -0.00002 0.00000 -0.00002 1.90997 A14 1.93899 0.00000 0.00000 0.00000 0.00001 1.93900 A15 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A16 1.87192 0.00000 -0.00002 0.00003 0.00002 1.87194 A17 1.87193 0.00000 -0.00002 0.00000 -0.00002 1.87190 A18 1.92962 0.00000 0.00003 -0.00003 0.00000 1.92963 A19 1.90998 0.00000 -0.00001 -0.00002 -0.00002 1.90996 A20 1.93898 0.00000 0.00000 0.00001 0.00002 1.93900 A21 1.93899 0.00000 0.00000 0.00001 0.00001 1.93899 D1 1.18774 0.00000 0.00003 -0.00012 -0.00009 1.18764 D2 -3.04523 0.00000 0.00000 -0.00011 -0.00011 -3.04534 D3 -0.92876 0.00000 0.00003 -0.00012 -0.00009 -0.92886 D4 3.04553 0.00000 -0.00003 -0.00008 -0.00011 3.04542 D5 -1.18744 0.00000 -0.00005 -0.00007 -0.00012 -1.18756 D6 0.92903 0.00000 -0.00003 -0.00007 -0.00011 0.92892 D7 3.04570 0.00000 0.00004 -0.00001 0.00003 3.04573 D8 -1.18729 0.00000 0.00003 -0.00002 0.00002 -1.18727 D9 0.92922 0.00000 0.00003 -0.00002 0.00000 0.92922 D10 1.18799 0.00000 0.00002 -0.00003 -0.00001 1.18798 D11 -3.04500 0.00000 0.00001 -0.00003 -0.00002 -3.04502 D12 -0.92849 0.00000 0.00001 -0.00004 -0.00003 -0.92853 D13 1.18747 0.00000 0.00012 -0.00001 0.00010 1.18758 D14 -3.04549 0.00000 0.00010 -0.00002 0.00007 -3.04542 D15 -0.92900 0.00001 0.00010 -0.00004 0.00007 -0.92893 D16 3.04526 0.00000 0.00008 0.00000 0.00008 3.04534 D17 -1.18770 0.00000 0.00006 -0.00001 0.00005 -1.18766 D18 0.92879 0.00000 0.00006 -0.00002 0.00004 0.92883 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-8.024342D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454521 -0.219239 0.000357 2 6 0 0.331796 0.602427 -1.423930 3 1 0 -0.018399 0.094619 -2.324513 4 1 0 -0.014896 1.637457 -1.432519 5 1 0 1.419035 0.553005 -1.342706 6 6 0 0.329488 -1.864631 -0.001493 7 1 0 -0.018971 -2.390288 0.889469 8 1 0 -0.020434 -2.388967 -0.892661 9 1 0 1.416860 -1.771091 -0.002316 10 6 0 0.335002 0.600789 1.423800 11 1 0 -0.011665 1.635812 1.434392 12 1 0 -0.013165 0.091943 2.324583 13 1 0 1.422051 0.551437 1.340047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822643 0.000000 3 H 2.386154 1.091584 0.000000 4 H 2.386153 1.091584 1.782138 0.000000 5 H 2.431130 1.091388 1.800078 1.800072 0.000000 6 C 1.822633 2.847755 3.058775 3.798823 2.971687 7 H 2.386143 3.798842 4.062566 4.649127 3.964018 8 H 2.386134 3.058554 2.866775 4.062459 3.306026 9 H 2.431115 2.971858 3.306575 3.964039 2.682923 10 C 1.822630 2.847732 3.798809 3.058704 2.971693 11 H 2.386167 3.058734 4.062596 2.866914 3.306304 12 H 2.386138 3.798808 4.649099 4.062565 3.963935 13 H 2.431097 2.971671 3.963910 3.306264 2.682755 6 7 8 9 10 6 C 0.000000 7 H 1.091583 0.000000 8 H 1.091584 1.782132 0.000000 9 H 1.091388 1.800082 1.800083 0.000000 10 C 2.847768 3.058978 3.798811 2.971538 0.000000 11 H 3.798849 4.062816 4.649097 3.963811 1.091587 12 H 3.058794 2.867238 4.062712 3.306104 1.091583 13 H 2.971667 3.306555 3.963802 2.682555 1.091387 11 12 13 11 H 0.000000 12 H 1.782126 0.000000 13 H 1.800087 1.800080 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 0.000009 -0.000013 -0.521169 2 6 0 -0.473175 1.574588 0.265441 3 1 0 0.228924 2.334357 -0.082935 4 1 0 -1.477808 1.821440 -0.082886 5 1 0 -0.445738 1.483378 1.352665 6 6 0 1.600228 -0.377516 0.265457 7 1 0 1.907320 -1.365296 -0.083166 8 1 0 2.316243 0.369286 -0.082630 9 1 0 1.507426 -0.355975 1.352679 10 6 0 -1.127068 -1.197054 0.265451 11 1 0 -2.136109 -0.968870 -0.082873 12 1 0 -0.838596 -2.190522 -0.082918 13 1 0 -1.061725 -1.127701 1.352670 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072869 5.9071562 3.6664767 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 185.9414469168 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= 0.994431 0.000002 -0.000007 0.105385 Ang= 12.10 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275164 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 -0.000005954 0.000033102 -0.000025190 2 6 0.000001901 -0.000010838 0.000005605 3 1 0.000000029 -0.000002131 0.000003111 4 1 -0.000001112 0.000000039 -0.000000330 5 1 -0.000005286 0.000000266 0.000002388 6 6 0.000000694 -0.000008876 0.000007382 7 1 -0.000000005 0.000001076 0.000002347 8 1 -0.000000151 -0.000001916 -0.000000456 9 1 0.000002667 -0.000003434 0.000001303 10 6 0.000000555 -0.000001003 0.000004153 11 1 0.000000618 -0.000002375 -0.000003795 12 1 0.000000966 -0.000001492 0.000001113 13 1 0.000005078 -0.000002419 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033102 RMS 0.000007533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018207 RMS 0.000005273 Search for a local minimum. Step number 34 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.38D-06 DEPred=-8.02D-10 R= 1.72D+03 TightC=F SS= 1.41D+00 RLast= 3.39D-04 DXNew= 8.4090D-02 1.0155D-03 Trust test= 1.72D+03 RLast= 3.39D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00142 0.00823 0.02638 0.04648 Eigenvalues --- 0.06160 0.06410 0.07880 0.08105 0.08510 Eigenvalues --- 0.08999 0.10610 0.11027 0.14526 0.15405 Eigenvalues --- 0.15921 0.16514 0.16752 0.18091 0.19606 Eigenvalues --- 0.22365 0.24381 0.26845 0.30960 0.36352 Eigenvalues --- 0.36998 0.37219 0.37286 0.37381 0.38713 Eigenvalues --- 0.41814 0.48852 4.76425 Eigenvalue 1 is 6.34D-06 Eigenvector: D5 D13 D4 D6 D2 1 -0.36844 0.33715 -0.31557 -0.30718 -0.29047 D14 D1 D16 D3 D15 1 0.23837 -0.23760 0.23680 -0.22921 0.22668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.04808570D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.41960 -0.23818 0.13088 0.21985 0.46784 Iteration 1 RMS(Cart)= 0.00021492 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44430 -0.00002 0.00001 -0.00010 -0.00008 3.44421 R2 3.44428 0.00002 0.00000 0.00005 0.00005 3.44433 R3 3.44427 0.00000 -0.00001 0.00002 0.00001 3.44428 R4 2.06279 0.00000 0.00001 0.00000 0.00000 2.06280 R5 2.06280 0.00000 0.00001 0.00000 0.00001 2.06280 R6 2.06242 -0.00001 0.00000 -0.00002 -0.00002 2.06241 R7 2.06279 0.00000 0.00001 -0.00002 -0.00001 2.06278 R8 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R9 2.06242 0.00000 0.00001 0.00000 0.00001 2.06243 R10 2.06280 0.00000 0.00000 0.00001 0.00002 2.06282 R11 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06279 R12 2.06242 0.00000 0.00002 -0.00004 -0.00002 2.06240 A1 1.79323 0.00000 -0.00001 -0.00002 -0.00003 1.79320 A2 1.79321 0.00001 0.00000 0.00005 0.00005 1.79326 A3 1.79325 -0.00001 -0.00005 0.00012 0.00007 1.79332 A4 1.87191 0.00000 -0.00001 0.00001 0.00000 1.87191 A5 1.87191 0.00000 0.00000 0.00003 0.00002 1.87193 A6 1.92965 0.00000 0.00001 0.00004 0.00005 1.92970 A7 1.90998 0.00000 -0.00001 0.00001 0.00000 1.90998 A8 1.93899 0.00000 0.00001 -0.00003 -0.00002 1.93897 A9 1.93898 0.00000 0.00000 -0.00004 -0.00005 1.93893 A10 1.87191 0.00000 0.00001 0.00002 0.00003 1.87194 A11 1.87190 0.00000 0.00000 -0.00003 -0.00003 1.87187 A12 1.92965 0.00000 -0.00001 -0.00002 -0.00003 1.92962 A13 1.90997 0.00000 -0.00001 0.00000 -0.00001 1.90997 A14 1.93900 0.00000 0.00000 0.00004 0.00004 1.93904 A15 1.93900 0.00000 0.00001 -0.00002 -0.00001 1.93899 A16 1.87194 0.00000 -0.00003 0.00012 0.00009 1.87203 A17 1.87190 0.00000 -0.00001 -0.00001 -0.00002 1.87188 A18 1.92963 0.00000 0.00003 -0.00007 -0.00004 1.92959 A19 1.90996 0.00000 0.00001 -0.00008 -0.00007 1.90989 A20 1.93900 0.00000 0.00000 0.00003 0.00003 1.93903 A21 1.93899 0.00000 -0.00001 0.00001 0.00001 1.93900 D1 1.18764 0.00001 0.00005 -0.00051 -0.00045 1.18719 D2 -3.04534 0.00000 0.00004 -0.00048 -0.00044 -3.04578 D3 -0.92886 0.00000 0.00004 -0.00050 -0.00046 -0.92931 D4 3.04542 -0.00001 0.00000 -0.00037 -0.00037 3.04505 D5 -1.18756 -0.00001 -0.00001 -0.00035 -0.00036 -1.18792 D6 0.92892 -0.00001 -0.00001 -0.00036 -0.00037 0.92855 D7 3.04573 0.00000 0.00007 -0.00010 -0.00003 3.04570 D8 -1.18727 0.00000 0.00006 -0.00010 -0.00003 -1.18731 D9 0.92922 0.00000 0.00007 -0.00014 -0.00008 0.92914 D10 1.18798 0.00000 0.00008 -0.00017 -0.00009 1.18788 D11 -3.04502 0.00000 0.00008 -0.00018 -0.00010 -3.04512 D12 -0.92853 0.00000 0.00008 -0.00022 -0.00014 -0.92867 D13 1.18758 0.00000 0.00003 -0.00013 -0.00011 1.18747 D14 -3.04542 0.00000 0.00002 -0.00017 -0.00015 -3.04557 D15 -0.92893 0.00000 0.00003 -0.00021 -0.00018 -0.92911 D16 3.04534 0.00000 0.00000 -0.00011 -0.00011 3.04524 D17 -1.18766 0.00000 -0.00001 -0.00014 -0.00015 -1.18781 D18 0.92883 0.00000 0.00000 -0.00018 -0.00018 0.92865 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000631 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-2.002663D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454478 -0.219193 0.000397 2 6 0 0.331790 0.602406 -1.423901 3 1 0 -0.018130 0.094324 -2.324439 4 1 0 -0.015176 1.637344 -1.432754 5 1 0 1.419026 0.553339 -1.342556 6 6 0 0.329463 -1.864648 -0.001553 7 1 0 -0.018915 -2.390326 0.889423 8 1 0 -0.020592 -2.388936 -0.892704 9 1 0 1.416842 -1.771132 -0.002532 10 6 0 0.335038 0.600827 1.423856 11 1 0 -0.011483 1.635908 1.434469 12 1 0 -0.013276 0.092067 2.324632 13 1 0 1.422073 0.551293 1.340170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822600 0.000000 3 H 2.386118 1.091586 0.000000 4 H 2.386135 1.091587 1.782140 0.000000 5 H 2.431120 1.091378 1.800057 1.800039 0.000000 6 C 1.822660 2.847707 3.058463 3.798824 2.971884 7 H 2.386189 3.798803 4.062315 4.649155 3.964160 8 H 2.386142 3.058508 2.866436 4.062341 3.306335 9 H 2.431123 2.971752 3.306104 3.964079 2.683064 10 C 1.822637 2.847760 3.798815 3.058960 2.971585 11 H 2.386253 3.058798 4.062747 2.867226 3.306082 12 H 2.386128 3.798817 4.649074 4.062737 3.963902 13 H 2.431067 2.971771 3.963883 3.306705 2.682728 6 7 8 9 10 6 C 0.000000 7 H 1.091579 0.000000 8 H 1.091589 1.782129 0.000000 9 H 1.091393 1.800106 1.800085 0.000000 10 C 2.847875 3.059068 3.798896 2.971712 0.000000 11 H 3.798986 4.062965 4.649214 3.963963 1.091595 12 H 3.058977 2.867425 4.062841 3.306423 1.091584 13 H 2.971664 3.306469 3.963831 2.682635 1.091376 11 12 13 11 H 0.000000 12 H 1.782087 0.000000 13 H 1.800101 1.800077 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 -0.000030 -0.000015 -0.521141 2 6 0 0.332856 1.610072 0.265417 3 1 0 1.312029 1.944157 -0.082673 4 1 0 -0.433145 2.305252 -0.083194 5 1 0 0.313242 1.516942 1.352638 6 6 0 1.228051 -1.093270 0.265434 7 1 0 1.028284 -2.108236 -0.083107 8 1 0 2.213076 -0.776977 -0.082776 9 1 0 1.156778 -1.030071 1.352662 10 6 0 -1.560867 -0.516791 0.265456 11 1 0 -2.339927 0.163952 -0.082734 12 1 0 -1.779782 -1.527815 -0.083060 13 1 0 -1.470320 -0.487038 1.352662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075245 5.9068931 3.6663984 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 185.9410526843 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= 0.969434 0.000002 -0.000002 0.245352 Ang= 28.41 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273822 A.U. after 5 cycles NFock= 5 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 -0.000018599 -0.000000932 0.000040887 2 6 0.000001212 0.000011937 -0.000024509 3 1 -0.000001826 -0.000000586 0.000001757 4 1 -0.000002570 -0.000001628 0.000000613 5 1 0.000012213 -0.000004690 -0.000001017 6 6 0.000004608 0.000010324 -0.000001491 7 1 0.000002067 0.000002068 0.000005673 8 1 0.000000149 0.000002441 0.000001436 9 1 -0.000000629 -0.000003518 -0.000005394 10 6 -0.000002768 -0.000005196 -0.000003873 11 1 0.000000909 -0.000008276 -0.000017145 12 1 0.000004071 -0.000005130 0.000000249 13 1 0.000001163 0.000003185 0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040887 RMS 0.000009671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027448 RMS 0.000007557 Search for a local minimum. Step number 35 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 1.34D-06 DEPred=-2.00D-10 R=-6.71D+03 Trust test=-6.71D+03 RLast= 1.12D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00209 0.00786 0.04012 0.05291 Eigenvalues --- 0.05816 0.06996 0.07718 0.07964 0.08250 Eigenvalues --- 0.09961 0.11085 0.12674 0.13221 0.15159 Eigenvalues --- 0.15239 0.16046 0.16639 0.18101 0.19708 Eigenvalues --- 0.21181 0.24573 0.31973 0.34750 0.35887 Eigenvalues --- 0.36761 0.37221 0.37307 0.37711 0.38781 Eigenvalues --- 0.40275 0.48825 0.65462 Eigenvalue 1 is 2.38D-05 Eigenvector: D17 D14 D16 D18 D13 1 -0.38065 -0.34315 -0.34284 -0.32698 -0.30533 D15 D12 D9 D10 A6 1 -0.28947 -0.24199 -0.22172 -0.18791 0.18329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.22927919D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.25553 0.42913 0.10724 0.06559 0.14251 Iteration 1 RMS(Cart)= 0.00013213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44421 0.00003 0.00007 -0.00003 0.00004 3.44425 R2 3.44433 -0.00001 -0.00005 -0.00001 -0.00006 3.44427 R3 3.44428 -0.00002 0.00000 0.00000 0.00000 3.44428 R4 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06241 0.00001 0.00002 -0.00002 0.00000 2.06240 R7 2.06278 0.00000 0.00001 0.00001 0.00001 2.06280 R8 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06281 R9 2.06243 0.00000 -0.00001 0.00001 0.00000 2.06243 R10 2.06282 -0.00001 -0.00001 0.00000 -0.00001 2.06280 R11 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R12 2.06240 0.00000 0.00002 0.00001 0.00003 2.06244 A1 1.79320 -0.00001 0.00003 -0.00001 0.00002 1.79322 A2 1.79326 0.00000 -0.00005 0.00003 -0.00002 1.79324 A3 1.79332 0.00000 -0.00006 -0.00002 -0.00008 1.79324 A4 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A5 1.87193 0.00000 -0.00002 0.00001 -0.00001 1.87192 A6 1.92970 0.00000 -0.00004 0.00005 0.00001 1.92971 A7 1.90998 0.00000 0.00000 0.00001 0.00002 1.91000 A8 1.93897 0.00000 0.00002 -0.00003 0.00000 1.93896 A9 1.93893 0.00000 0.00003 -0.00003 0.00001 1.93894 A10 1.87194 0.00000 -0.00003 0.00002 -0.00001 1.87193 A11 1.87187 0.00000 0.00002 0.00000 0.00002 1.87189 A12 1.92962 0.00001 0.00002 -0.00002 0.00000 1.92962 A13 1.90997 0.00000 0.00001 0.00001 0.00002 1.90999 A14 1.93904 0.00000 -0.00003 0.00001 -0.00002 1.93902 A15 1.93899 0.00000 0.00001 -0.00002 -0.00001 1.93898 A16 1.87203 -0.00002 -0.00008 -0.00004 -0.00011 1.87192 A17 1.87188 0.00000 0.00002 0.00002 0.00003 1.87192 A18 1.92959 0.00001 0.00004 0.00004 0.00007 1.92966 A19 1.90989 0.00001 0.00006 0.00001 0.00007 1.90996 A20 1.93903 0.00000 -0.00002 -0.00003 -0.00005 1.93898 A21 1.93900 0.00000 -0.00001 -0.00001 -0.00002 1.93899 D1 1.18719 0.00000 0.00037 -0.00009 0.00027 1.18746 D2 -3.04578 0.00000 0.00036 -0.00008 0.00028 -3.04551 D3 -0.92931 0.00000 0.00036 -0.00008 0.00029 -0.92902 D4 3.04505 0.00000 0.00030 -0.00011 0.00019 3.04523 D5 -1.18792 0.00000 0.00029 -0.00010 0.00019 -1.18773 D6 0.92855 0.00000 0.00029 -0.00009 0.00020 0.92875 D7 3.04570 0.00000 0.00006 -0.00021 -0.00014 3.04555 D8 -1.18731 0.00000 0.00006 -0.00018 -0.00011 -1.18742 D9 0.92914 0.00000 0.00010 -0.00022 -0.00012 0.92903 D10 1.18788 0.00000 0.00012 -0.00023 -0.00011 1.18778 D11 -3.04512 0.00000 0.00013 -0.00020 -0.00008 -3.04520 D12 -0.92867 0.00000 0.00017 -0.00024 -0.00008 -0.92875 D13 1.18747 0.00000 0.00005 -0.00002 0.00002 1.18749 D14 -3.04557 0.00000 0.00008 -0.00002 0.00007 -3.04551 D15 -0.92911 0.00001 0.00010 0.00001 0.00011 -0.92900 D16 3.04524 -0.00001 0.00005 -0.00003 0.00001 3.04525 D17 -1.18781 -0.00001 0.00008 -0.00002 0.00006 -1.18775 D18 0.92865 0.00000 0.00010 0.00000 0.00010 0.92876 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-4.301128D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454518 -0.219213 0.000348 2 6 0 0.331811 0.602425 -1.423922 3 1 0 -0.018261 0.094490 -2.324482 4 1 0 -0.014987 1.637422 -1.432623 5 1 0 1.419042 0.553161 -1.342663 6 6 0 0.329470 -1.864613 -0.001516 7 1 0 -0.018844 -2.390228 0.889533 8 1 0 -0.020586 -2.388991 -0.892615 9 1 0 1.416845 -1.771055 -0.002538 10 6 0 0.334999 0.600760 1.423832 11 1 0 -0.011585 1.635812 1.434375 12 1 0 -0.013262 0.091964 2.324613 13 1 0 1.422059 0.551341 1.340167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822620 0.000000 3 H 2.386119 1.091584 0.000000 4 H 2.386144 1.091588 1.782151 0.000000 5 H 2.431145 1.091376 1.800052 1.800043 0.000000 6 C 1.822630 2.847722 3.058623 3.798811 2.971780 7 H 2.386162 3.798816 4.062477 4.649127 3.964058 8 H 2.386129 3.058600 2.866693 4.062467 3.306256 9 H 2.431094 2.971706 3.306238 3.963963 2.682894 10 C 1.822635 2.847756 3.798810 3.058838 2.971685 11 H 2.386156 3.058704 4.062600 2.867000 3.306171 12 H 2.386157 3.798836 4.649098 4.062666 3.963976 13 H 2.431133 2.971773 3.963948 3.306514 2.682832 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091590 1.782149 0.000000 9 H 1.091393 1.800102 1.800081 0.000000 10 C 2.847755 3.058871 3.798812 2.971603 0.000000 11 H 3.798825 4.062745 4.649085 3.963820 1.091588 12 H 3.058845 2.867187 4.062726 3.306309 1.091588 13 H 2.971649 3.306372 3.963848 2.682612 1.091394 11 12 13 11 H 0.000000 12 H 1.782131 0.000000 13 H 1.800080 1.800085 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 -0.000006 0.000000 -0.521166 2 6 0 0.883288 1.386718 0.265442 3 1 0 1.917219 1.351170 -0.082812 4 1 0 0.414164 2.308714 -0.082998 5 1 0 0.832039 1.306504 1.352659 6 6 0 0.759314 -1.458304 0.265449 7 1 0 0.211805 -2.336008 -0.083021 8 1 0 1.792435 -1.512805 -0.082773 9 1 0 0.715183 -1.373845 1.352674 10 6 0 -1.642599 0.071573 0.265450 11 1 0 -2.128822 0.984740 -0.082798 12 1 0 -2.206502 -0.795697 -0.083006 13 1 0 -1.547449 0.067300 1.352680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073259 5.9071687 3.6664876 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 185.9417275293 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= 0.983546 -0.000001 0.000002 0.180655 Ang= -20.82 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274384 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000003745 0.000001824 0.000005131 2 6 -0.000002787 0.000006897 -0.000006572 3 1 -0.000002194 0.000001821 -0.000001202 4 1 -0.000002920 -0.000003237 0.000000080 5 1 0.000004816 -0.000008692 0.000000638 6 6 0.000005189 -0.000001696 -0.000002206 7 1 0.000001940 0.000002639 -0.000000390 8 1 0.000000508 0.000000909 0.000003889 9 1 0.000002357 -0.000001499 0.000001420 10 6 0.000001354 0.000008150 0.000003719 11 1 -0.000000420 -0.000002244 -0.000001851 12 1 0.000000271 -0.000001551 -0.000003341 13 1 -0.000004370 -0.000003321 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008692 RMS 0.000003495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006753 RMS 0.000003065 Search for a local minimum. Step number 36 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -5.63D-07 DEPred=-4.30D-09 R= 1.31D+02 Trust test= 1.31D+02 RLast= 7.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00034 0.00747 0.02165 0.04773 Eigenvalues --- 0.05716 0.06739 0.07752 0.08108 0.08657 Eigenvalues --- 0.09019 0.10184 0.12324 0.13464 0.14369 Eigenvalues --- 0.15805 0.16210 0.18076 0.18666 0.20887 Eigenvalues --- 0.21265 0.22974 0.27898 0.34679 0.34980 Eigenvalues --- 0.36624 0.37249 0.37341 0.37392 0.39726 Eigenvalues --- 0.41431 0.50778 0.68797 Eigenvalue 1 is 8.16D-05 Eigenvector: D17 D16 D18 D14 D13 1 -0.39808 -0.39612 -0.34033 -0.31854 -0.31658 D15 A6 D9 D7 D8 1 -0.26079 0.20930 -0.18135 -0.16457 -0.15174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.39168883D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.21571 -0.00189 0.81220 0.02958 0.37581 Iteration 1 RMS(Cart)= 0.00056970 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44425 0.00000 0.00006 -0.00001 0.00005 3.44430 R2 3.44427 0.00000 0.00000 0.00000 0.00000 3.44428 R3 3.44428 0.00000 -0.00001 0.00020 0.00019 3.44447 R4 2.06280 0.00000 0.00000 0.00004 0.00004 2.06283 R5 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06280 R6 2.06240 0.00001 0.00003 0.00005 0.00007 2.06247 R7 2.06280 0.00000 -0.00001 0.00007 0.00006 2.06286 R8 2.06281 0.00000 -0.00001 0.00000 -0.00001 2.06279 R9 2.06243 0.00000 -0.00001 0.00003 0.00001 2.06245 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R12 2.06244 0.00000 -0.00001 0.00011 0.00010 2.06254 A1 1.79322 0.00000 0.00002 0.00014 0.00016 1.79338 A2 1.79324 0.00001 -0.00005 -0.00008 -0.00013 1.79311 A3 1.79324 0.00000 0.00001 -0.00029 -0.00029 1.79295 A4 1.87189 0.00000 0.00002 -0.00004 -0.00002 1.87187 A5 1.87192 0.00000 -0.00002 -0.00014 -0.00015 1.87177 A6 1.92971 -0.00001 -0.00007 -0.00010 -0.00017 1.92954 A7 1.91000 0.00000 -0.00002 0.00003 0.00001 1.91001 A8 1.93896 0.00000 0.00003 0.00007 0.00011 1.93907 A9 1.93894 0.00001 0.00005 0.00015 0.00020 1.93914 A10 1.87193 0.00000 -0.00003 -0.00008 -0.00011 1.87182 A11 1.87189 0.00000 0.00002 0.00002 0.00004 1.87193 A12 1.92962 0.00000 0.00004 0.00020 0.00023 1.92985 A13 1.90999 0.00000 -0.00002 0.00000 -0.00002 1.90997 A14 1.93902 0.00000 -0.00003 -0.00017 -0.00020 1.93882 A15 1.93898 0.00000 0.00002 0.00003 0.00006 1.93904 A16 1.87192 0.00000 0.00001 -0.00025 -0.00023 1.87168 A17 1.87192 -0.00001 -0.00001 0.00002 0.00000 1.87192 A18 1.92966 0.00000 -0.00004 0.00018 0.00014 1.92980 A19 1.90996 0.00000 0.00001 0.00014 0.00014 1.91010 A20 1.93898 0.00000 0.00002 -0.00007 -0.00005 1.93893 A21 1.93899 0.00000 0.00001 -0.00002 -0.00001 1.93898 D1 1.18746 0.00000 0.00027 0.00073 0.00100 1.18846 D2 -3.04551 0.00000 0.00025 0.00068 0.00093 -3.04458 D3 -0.92902 0.00001 0.00025 0.00072 0.00097 -0.92805 D4 3.04523 0.00000 0.00026 0.00043 0.00070 3.04593 D5 -1.18773 0.00000 0.00025 0.00038 0.00063 -1.18711 D6 0.92875 0.00000 0.00025 0.00042 0.00068 0.92942 D7 3.04555 0.00000 0.00023 -0.00020 0.00003 3.04558 D8 -1.18742 0.00000 0.00020 -0.00023 -0.00003 -1.18745 D9 0.92903 0.00000 0.00026 -0.00007 0.00020 0.92923 D10 1.18778 0.00000 0.00027 -0.00007 0.00021 1.18798 D11 -3.04520 0.00000 0.00024 -0.00010 0.00015 -3.04505 D12 -0.92875 0.00000 0.00030 0.00007 0.00038 -0.92837 D13 1.18749 0.00000 0.00008 0.00063 0.00071 1.18820 D14 -3.04551 0.00000 0.00009 0.00067 0.00076 -3.04475 D15 -0.92900 0.00000 0.00007 0.00077 0.00083 -0.92817 D16 3.04525 0.00000 0.00009 0.00066 0.00075 3.04600 D17 -1.18775 0.00000 0.00009 0.00071 0.00080 -1.18695 D18 0.92876 0.00000 0.00007 0.00080 0.00088 0.92963 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001283 0.000006 NO RMS Displacement 0.000570 0.000004 NO Predicted change in Energy=-7.285954D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454642 -0.219246 0.000087 2 6 0 0.331869 0.602526 -1.424039 3 1 0 -0.018734 0.095161 -2.324737 4 1 0 -0.014453 1.637684 -1.432130 5 1 0 1.419111 0.552494 -1.342877 6 6 0 0.329475 -1.864586 -0.001358 7 1 0 -0.019138 -2.390049 0.889702 8 1 0 -0.020298 -2.389143 -0.892453 9 1 0 1.416871 -1.771193 -0.001893 10 6 0 0.334976 0.600690 1.423665 11 1 0 -0.012255 1.635520 1.434456 12 1 0 -0.012699 0.091394 2.324388 13 1 0 1.422100 0.552020 1.339698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822647 0.000000 3 H 2.386142 1.091604 0.000000 4 H 2.386042 1.091585 1.782174 0.000000 5 H 2.431066 1.091415 1.800167 1.800197 0.000000 6 C 1.822632 2.847924 3.059404 3.798854 2.971406 7 H 2.386098 3.798961 4.063113 4.649038 3.963777 8 H 2.386156 3.058871 2.867614 4.062835 3.305754 9 H 2.431276 2.972250 3.307544 3.964178 2.682865 10 C 1.822736 2.847706 3.798841 3.058271 2.971772 11 H 2.386059 3.058838 4.062547 2.866588 3.306862 12 H 2.386249 3.798774 4.649130 4.062320 3.963776 13 H 2.431372 2.971430 3.963938 3.305356 2.682576 6 7 8 9 10 6 C 0.000000 7 H 1.091618 0.000000 8 H 1.091582 1.782155 0.000000 9 H 1.091399 1.800013 1.800115 0.000000 10 C 2.847510 3.058600 3.798648 2.971287 0.000000 11 H 3.798564 4.062267 4.648924 3.963735 1.091586 12 H 3.058109 2.866343 4.062165 3.305220 1.091586 13 H 2.971909 3.306877 3.964019 2.682762 1.091448 11 12 13 11 H 0.000000 12 H 1.782219 0.000000 13 H 1.800091 1.800121 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 0.000093 -0.000147 -0.521251 2 6 0 1.557333 -0.527328 0.265592 3 1 0 1.769715 -1.539686 -0.083156 4 1 0 2.340708 0.148541 -0.082377 5 1 0 1.466678 -0.497213 1.352818 6 6 0 -1.235512 -1.084717 0.265500 7 1 0 -2.218285 -0.762033 -0.083303 8 1 0 -1.042388 -2.101191 -0.082401 9 1 0 -1.164472 -1.021438 1.352745 10 6 0 -0.321924 1.612257 0.265405 11 1 0 0.448752 2.302103 -0.083495 12 1 0 -1.298914 1.952866 -0.082497 13 1 0 -0.302663 1.519132 1.352702 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9078124 5.9063139 3.6665825 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 185.9395569054 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= 0.786854 0.000012 0.000041 0.617139 Ang= 76.21 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273554 A.U. after 6 cycles NFock= 6 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 0.000056554 -0.000001616 0.000016643 2 6 0.000000448 -0.000026452 0.000013367 3 1 0.000012041 0.000008987 0.000007669 4 1 0.000011966 0.000002454 -0.000006331 5 1 -0.000026684 0.000011791 -0.000010153 6 6 -0.000014898 -0.000031690 0.000008466 7 1 -0.000001442 0.000008660 -0.000019047 8 1 0.000005669 -0.000004394 -0.000001483 9 1 -0.000006993 0.000018590 -0.000004812 10 6 -0.000000067 0.000018655 -0.000013540 11 1 0.000004822 0.000000918 0.000021282 12 1 -0.000004607 0.000005607 -0.000003844 13 1 -0.000036807 -0.000011511 -0.000008218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056554 RMS 0.000016505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038001 RMS 0.000013041 Search for a local minimum. Step number 37 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 8.31D-07 DEPred=-7.29D-09 R=-1.14D+02 Trust test=-1.14D+02 RLast= 2.94D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00281 0.00604 0.01851 0.04421 Eigenvalues --- 0.06009 0.06989 0.07710 0.07892 0.08120 Eigenvalues --- 0.08531 0.09602 0.11422 0.12550 0.13876 Eigenvalues --- 0.15741 0.16278 0.16976 0.17870 0.19071 Eigenvalues --- 0.20480 0.24443 0.24980 0.33476 0.33869 Eigenvalues --- 0.36770 0.37038 0.37374 0.37477 0.37795 Eigenvalues --- 0.37905 0.40978 0.46704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.87109308D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.12856 0.71175 -0.03442 0.33349 -0.13938 Iteration 1 RMS(Cart)= 0.00050706 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44430 -0.00001 -0.00004 0.00023 0.00020 3.44450 R2 3.44428 0.00000 0.00000 0.00007 0.00007 3.44434 R3 3.44447 -0.00001 -0.00017 -0.00018 -0.00036 3.44412 R4 2.06283 -0.00001 -0.00003 -0.00007 -0.00010 2.06273 R5 2.06280 0.00000 0.00001 -0.00009 -0.00009 2.06271 R6 2.06247 -0.00003 -0.00006 0.00008 0.00002 2.06249 R7 2.06286 -0.00002 -0.00005 -0.00007 -0.00012 2.06273 R8 2.06279 0.00000 0.00001 -0.00010 -0.00009 2.06270 R9 2.06245 -0.00001 -0.00001 -0.00009 -0.00010 2.06235 R10 2.06280 0.00000 0.00000 -0.00019 -0.00018 2.06262 R11 2.06280 -0.00001 0.00000 -0.00007 -0.00006 2.06273 R12 2.06254 -0.00003 -0.00009 -0.00015 -0.00024 2.06230 A1 1.79338 -0.00001 -0.00014 -0.00002 -0.00016 1.79322 A2 1.79311 0.00001 0.00011 0.00029 0.00041 1.79352 A3 1.79295 0.00002 0.00025 -0.00015 0.00009 1.79304 A4 1.87187 0.00000 0.00002 0.00031 0.00032 1.87220 A5 1.87177 0.00001 0.00013 -0.00011 0.00003 1.87179 A6 1.92954 0.00001 0.00014 -0.00036 -0.00022 1.92933 A7 1.91001 -0.00001 -0.00002 -0.00013 -0.00014 1.90987 A8 1.93907 -0.00001 -0.00009 0.00020 0.00010 1.93918 A9 1.93914 -0.00002 -0.00017 0.00008 -0.00009 1.93906 A10 1.87182 0.00000 0.00009 0.00018 0.00027 1.87210 A11 1.87193 0.00001 -0.00003 0.00000 -0.00003 1.87190 A12 1.92985 -0.00003 -0.00020 -0.00014 -0.00033 1.92951 A13 1.90997 0.00000 0.00001 -0.00007 -0.00006 1.90991 A14 1.93882 0.00001 0.00017 -0.00001 0.00015 1.93898 A15 1.93904 0.00000 -0.00005 0.00004 0.00000 1.93903 A16 1.87168 0.00004 0.00021 0.00011 0.00031 1.87200 A17 1.87192 0.00000 -0.00001 -0.00008 -0.00009 1.87183 A18 1.92980 -0.00003 -0.00013 0.00003 -0.00010 1.92970 A19 1.91010 -0.00001 -0.00013 0.00000 -0.00012 1.90998 A20 1.93893 0.00000 0.00005 0.00010 0.00015 1.93908 A21 1.93898 0.00001 0.00001 -0.00015 -0.00014 1.93884 D1 1.18846 -0.00001 -0.00084 -0.00012 -0.00096 1.18750 D2 -3.04458 -0.00001 -0.00078 -0.00017 -0.00095 -3.04553 D3 -0.92805 -0.00001 -0.00082 -0.00034 -0.00116 -0.92921 D4 3.04593 0.00001 -0.00058 -0.00020 -0.00078 3.04515 D5 -1.18711 0.00001 -0.00052 -0.00025 -0.00077 -1.18788 D6 0.92942 0.00001 -0.00056 -0.00042 -0.00099 0.92844 D7 3.04558 0.00000 0.00001 0.00017 0.00018 3.04576 D8 -1.18745 0.00001 0.00006 0.00018 0.00024 -1.18721 D9 0.92923 0.00000 -0.00014 0.00016 0.00002 0.92925 D10 1.18798 -0.00001 -0.00015 -0.00009 -0.00023 1.18775 D11 -3.04505 0.00000 -0.00010 -0.00008 -0.00018 -3.04523 D12 -0.92837 -0.00001 -0.00029 -0.00010 -0.00039 -0.92877 D13 1.18820 0.00000 -0.00059 0.00051 -0.00008 1.18812 D14 -3.04475 0.00000 -0.00063 0.00052 -0.00011 -3.04486 D15 -0.92817 -0.00001 -0.00070 0.00030 -0.00040 -0.92857 D16 3.04600 0.00000 -0.00063 0.00053 -0.00010 3.04591 D17 -1.18695 0.00000 -0.00067 0.00055 -0.00013 -1.18707 D18 0.92963 -0.00001 -0.00074 0.00032 -0.00041 0.92922 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.001633 0.000006 NO RMS Displacement 0.000507 0.000004 NO Predicted change in Energy=-3.247687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454499 -0.218988 0.000317 2 6 0 0.331821 0.602425 -1.424254 3 1 0 -0.018193 0.094614 -2.324864 4 1 0 -0.014990 1.637366 -1.432994 5 1 0 1.419068 0.553058 -1.342616 6 6 0 0.329395 -1.864475 -0.001341 7 1 0 -0.018940 -2.390127 0.889636 8 1 0 -0.020581 -2.388876 -0.892388 9 1 0 1.416720 -1.770882 -0.002245 10 6 0 0.335037 0.600692 1.423847 11 1 0 -0.011806 1.635548 1.434912 12 1 0 -0.012875 0.091402 2.324439 13 1 0 1.422025 0.551515 1.340059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822751 0.000000 3 H 2.386457 1.091550 0.000000 4 H 2.386126 1.091539 1.782001 0.000000 5 H 2.431003 1.091424 1.800195 1.800115 0.000000 6 C 1.822668 2.847856 3.059021 3.798832 2.971679 7 H 2.386304 3.799012 4.062875 4.649229 3.963982 8 H 2.386131 3.058587 2.867005 4.062378 3.306097 9 H 2.431016 2.971818 3.306601 3.963961 2.682778 10 C 1.822548 2.848104 3.799174 3.059208 2.971650 11 H 2.386073 3.059453 4.063304 2.867908 3.306636 12 H 2.385984 3.799035 4.649308 4.063043 3.963695 13 H 2.431034 2.971963 3.964171 3.306646 2.682677 6 7 8 9 10 6 C 0.000000 7 H 1.091552 0.000000 8 H 1.091533 1.782025 0.000000 9 H 1.091346 1.800009 1.800030 0.000000 10 C 2.847497 3.058706 3.798543 2.971218 0.000000 11 H 3.798605 4.062442 4.648913 3.963568 1.091490 12 H 3.058080 2.866476 4.061997 3.305344 1.091552 13 H 2.971566 3.306436 3.963690 2.682412 1.091320 11 12 13 11 H 0.000000 12 H 1.782035 0.000000 13 H 1.799999 1.799902 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 0.000057 0.000135 -0.521150 2 6 0 1.609352 0.337451 0.265493 3 1 0 2.306730 -0.426694 -0.082685 4 1 0 1.940821 1.317335 -0.082951 5 1 0 1.515743 0.318053 1.352722 6 6 0 -0.512316 -1.562235 0.265356 7 1 0 -1.522628 -1.784254 -0.083162 8 1 0 0.170799 -2.339158 -0.082768 9 1 0 -0.482894 -1.471570 1.352531 10 6 0 -1.097067 1.224574 0.265455 11 1 0 -0.784441 2.210557 -0.083043 12 1 0 -2.111409 1.021102 -0.082677 13 1 0 -1.033451 1.153734 1.352614 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9082485 5.9060454 3.6663488 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 185.9410812996 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= 0.964651 -0.000043 -0.000008 -0.263531 Ang= -30.56 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273885 A.U. after 6 cycles NFock= 6 Conv=0.72D-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 -0.000039805 -0.000084972 -0.000024212 2 6 0.000047224 0.000008450 0.000078323 3 1 -0.000008533 -0.000036667 0.000000403 4 1 0.000001136 0.000034277 0.000006600 5 1 -0.000018872 0.000013008 -0.000032511 6 6 -0.000006008 0.000035625 -0.000017107 7 1 -0.000013179 0.000007076 0.000023708 8 1 -0.000004853 -0.000011753 -0.000031144 9 1 0.000021937 -0.000004346 -0.000003428 10 6 0.000002602 -0.000022089 -0.000004267 11 1 -0.000014225 0.000060635 0.000000311 12 1 -0.000016915 -0.000011055 0.000017360 13 1 0.000049490 0.000011810 -0.000014036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084972 RMS 0.000029509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062770 RMS 0.000023578 Search for a local minimum. Step number 38 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.32D-07 DEPred=-3.25D-08 R= 1.02D+01 Trust test= 1.02D+01 RLast= 2.68D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00279 0.00611 0.02785 0.05198 Eigenvalues --- 0.06560 0.07245 0.07749 0.08013 0.08150 Eigenvalues --- 0.09988 0.11151 0.12395 0.13547 0.15228 Eigenvalues --- 0.15597 0.16195 0.17330 0.18628 0.19521 Eigenvalues --- 0.21199 0.22592 0.25170 0.32054 0.35426 Eigenvalues --- 0.36419 0.37214 0.37294 0.37496 0.37965 Eigenvalues --- 0.38048 0.39871 0.44857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.67590769D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04752 0.10659 0.26307 0.16526 0.41756 Iteration 1 RMS(Cart)= 0.00031098 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44450 -0.00002 -0.00022 -0.00001 -0.00023 3.44427 R2 3.44434 -0.00003 -0.00006 0.00001 -0.00004 3.44430 R3 3.44412 0.00003 0.00017 0.00001 0.00018 3.44430 R4 2.06273 0.00002 0.00007 0.00000 0.00006 2.06280 R5 2.06271 0.00003 0.00008 0.00001 0.00009 2.06280 R6 2.06249 -0.00002 -0.00007 -0.00002 -0.00009 2.06240 R7 2.06273 0.00002 0.00006 0.00000 0.00006 2.06280 R8 2.06270 0.00003 0.00010 0.00001 0.00010 2.06280 R9 2.06235 0.00002 0.00008 0.00001 0.00009 2.06243 R10 2.06262 0.00006 0.00018 0.00000 0.00018 2.06279 R11 2.06273 0.00002 0.00006 0.00000 0.00006 2.06280 R12 2.06230 0.00005 0.00013 0.00000 0.00013 2.06243 A1 1.79322 0.00000 0.00002 -0.00002 -0.00001 1.79321 A2 1.79352 -0.00005 -0.00029 0.00002 -0.00027 1.79325 A3 1.79304 0.00004 0.00017 -0.00003 0.00014 1.79319 A4 1.87220 -0.00005 -0.00028 -0.00002 -0.00030 1.87190 A5 1.87179 0.00001 0.00010 0.00001 0.00011 1.87191 A6 1.92933 0.00005 0.00032 0.00003 0.00035 1.92968 A7 1.90987 0.00002 0.00012 0.00001 0.00012 1.90999 A8 1.93918 -0.00001 -0.00018 -0.00003 -0.00021 1.93897 A9 1.93906 -0.00002 -0.00008 0.00000 -0.00008 1.93898 A10 1.87210 -0.00003 -0.00018 -0.00001 -0.00019 1.87191 A11 1.87190 0.00000 0.00000 0.00001 0.00001 1.87190 A12 1.92951 0.00002 0.00014 -0.00002 0.00011 1.92962 A13 1.90991 0.00001 0.00006 0.00002 0.00008 1.90999 A14 1.93898 0.00001 0.00001 0.00001 0.00003 1.93900 A15 1.93903 0.00000 -0.00004 -0.00001 -0.00004 1.93899 A16 1.87200 0.00000 -0.00007 -0.00001 -0.00008 1.87192 A17 1.87183 -0.00001 0.00007 -0.00001 0.00006 1.87189 A18 1.92970 0.00000 -0.00005 -0.00002 -0.00007 1.92963 A19 1.90998 0.00000 -0.00002 0.00002 0.00001 1.90999 A20 1.93908 -0.00001 -0.00008 0.00000 -0.00008 1.93900 A21 1.93884 0.00001 0.00015 0.00000 0.00015 1.93899 D1 1.18750 -0.00002 0.00010 0.00005 0.00015 1.18765 D2 -3.04553 -0.00001 0.00014 0.00005 0.00019 -3.04534 D3 -0.92921 0.00000 0.00031 0.00007 0.00038 -0.92883 D4 3.04515 0.00001 0.00020 0.00001 0.00021 3.04536 D5 -1.18788 0.00001 0.00025 0.00001 0.00026 -1.18762 D6 0.92844 0.00002 0.00041 0.00004 0.00045 0.92889 D7 3.04576 -0.00002 -0.00010 -0.00007 -0.00018 3.04559 D8 -1.18721 -0.00002 -0.00012 -0.00005 -0.00017 -1.18738 D9 0.92925 -0.00002 -0.00009 -0.00007 -0.00015 0.92909 D10 1.18775 0.00002 0.00015 -0.00008 0.00007 1.18782 D11 -3.04523 0.00002 0.00013 -0.00006 0.00008 -3.04515 D12 -0.92877 0.00002 0.00016 -0.00007 0.00009 -0.92867 D13 1.18812 0.00000 -0.00049 -0.00004 -0.00053 1.18759 D14 -3.04486 0.00000 -0.00051 -0.00002 -0.00053 -3.04539 D15 -0.92857 0.00001 -0.00032 -0.00003 -0.00034 -0.92891 D16 3.04591 0.00000 -0.00051 -0.00006 -0.00057 3.04533 D17 -1.18707 -0.00001 -0.00053 -0.00004 -0.00057 -1.18765 D18 0.92922 0.00001 -0.00033 -0.00005 -0.00039 0.92883 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.000910 0.000006 NO RMS Displacement 0.000311 0.000004 NO Predicted change in Energy=-7.342417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454542 -0.219196 0.000323 2 6 0 0.331811 0.602428 -1.423951 3 1 0 -0.018371 0.094591 -2.324524 4 1 0 -0.014879 1.637460 -1.432571 5 1 0 1.419038 0.553000 -1.342732 6 6 0 0.329485 -1.864593 -0.001488 7 1 0 -0.018880 -2.390190 0.889549 8 1 0 -0.020500 -2.388991 -0.892598 9 1 0 1.416859 -1.771020 -0.002420 10 6 0 0.334987 0.600755 1.423823 11 1 0 -0.011653 1.635783 1.434430 12 1 0 -0.013212 0.091867 2.324573 13 1 0 1.422039 0.551379 1.340095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822628 0.000000 3 H 2.386130 1.091584 0.000000 4 H 2.386139 1.091586 1.782144 0.000000 5 H 2.431128 1.091376 1.800055 1.800068 0.000000 6 C 1.822644 2.847735 3.058741 3.798810 2.971669 7 H 2.386157 3.798820 4.062561 4.649110 3.963970 8 H 2.386150 3.058602 2.866809 4.062501 3.306086 9 H 2.431112 2.971756 3.306441 3.963955 2.682818 10 C 1.822644 2.847777 3.798838 3.058782 2.971746 11 H 2.386161 3.058781 4.062641 2.867004 3.306347 12 H 2.386142 3.798835 4.649101 4.062634 3.963977 13 H 2.431117 2.971726 3.963946 3.306355 2.682830 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091587 1.782149 0.000000 9 H 1.091392 1.800091 1.800085 0.000000 10 C 2.847715 3.058828 3.798785 2.971521 0.000000 11 H 3.798798 4.062685 4.649081 3.963773 1.091584 12 H 3.058715 2.867042 4.062623 3.306107 1.091586 13 H 2.971605 3.306367 3.963788 2.682519 1.091389 11 12 13 11 H 0.000000 12 H 1.782144 0.000000 13 H 1.800085 1.800081 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 0.000014 0.000019 -0.521182 2 6 0 1.537674 0.582050 0.265465 3 1 0 2.344640 -0.065252 -0.082906 4 1 0 1.713736 1.601480 -0.082850 5 1 0 1.448612 0.548289 1.352678 6 6 0 -0.264761 -1.622678 0.265446 7 1 0 -1.228727 -1.997983 -0.083085 8 1 0 0.530191 -2.284795 -0.082713 9 1 0 -0.249643 -1.528594 1.352670 10 6 0 -1.272942 1.040601 0.265457 11 1 0 -1.115855 2.063134 -0.082829 12 1 0 -2.243793 0.683355 -0.082944 13 1 0 -1.199217 0.980234 1.352679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073340 5.9070956 3.6665020 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 185.9414306482 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= 0.996996 0.000017 -0.000013 -0.077456 Ang= 8.88 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273343 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 0.000000379 0.000004017 0.000000672 2 6 -0.000005623 0.000004145 -0.000001906 3 1 -0.000001814 0.000001337 -0.000001780 4 1 0.000000842 -0.000001742 0.000000166 5 1 0.000004364 -0.000003037 0.000003169 6 6 -0.000000408 0.000001377 -0.000003949 7 1 0.000001915 0.000001086 -0.000000898 8 1 0.000001172 0.000000927 0.000001998 9 1 0.000001136 -0.000004736 0.000000121 10 6 -0.000001364 -0.000000595 -0.000000190 11 1 0.000000604 0.000000489 -0.000000816 12 1 0.000000629 0.000001384 -0.000001080 13 1 -0.000001833 -0.000004653 0.000004493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006337 RMS 0.000002376 Search for a local minimum. Step number 39 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 5.42D-07 DEPred=-7.34D-08 R=-7.39D+00 Trust test=-7.39D+00 RLast= 1.66D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00047 0.00558 0.02036 0.03631 Eigenvalues --- 0.04776 0.06406 0.06998 0.07553 0.08071 Eigenvalues --- 0.08454 0.10267 0.10797 0.11911 0.14132 Eigenvalues --- 0.15214 0.16529 0.17712 0.19031 0.19249 Eigenvalues --- 0.20903 0.25855 0.30090 0.32514 0.36414 Eigenvalues --- 0.37127 0.37308 0.37675 0.38052 0.39490 Eigenvalues --- 0.39567 0.45632 0.64814 Eigenvalue 1 is 9.18D-06 Eigenvector: D13 D15 D16 D14 D18 1 0.42695 0.37136 0.33928 0.29622 0.28370 D10 D12 D7 D17 D11 1 0.27324 0.22338 0.21124 0.20855 0.19607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-9.98744034D-10. DidBck=T Rises=F RFO-DIIS coefs: -1.18229 0.08648 0.26714 0.87367 0.95501 Iteration 1 RMS(Cart)= 0.00143631 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44427 0.00000 -0.00004 -0.00060 -0.00064 3.44363 R2 3.44430 0.00000 0.00000 -0.00065 -0.00065 3.44365 R3 3.44430 0.00000 0.00001 -0.00001 -0.00001 3.44429 R4 2.06280 0.00000 0.00001 -0.00017 -0.00016 2.06263 R5 2.06280 0.00000 0.00000 -0.00010 -0.00010 2.06270 R6 2.06240 0.00000 0.00003 -0.00053 -0.00050 2.06190 R7 2.06280 0.00000 0.00000 -0.00015 -0.00015 2.06265 R8 2.06280 0.00000 0.00000 -0.00008 -0.00008 2.06272 R9 2.06243 0.00000 0.00000 -0.00001 -0.00001 2.06243 R10 2.06279 0.00000 0.00001 -0.00016 -0.00015 2.06264 R11 2.06280 0.00000 -0.00001 -0.00005 -0.00006 2.06274 R12 2.06243 0.00000 0.00000 -0.00033 -0.00033 2.06210 A1 1.79321 0.00000 0.00003 0.00085 0.00088 1.79410 A2 1.79325 0.00001 -0.00001 0.00059 0.00058 1.79383 A3 1.79319 0.00000 0.00010 -0.00026 -0.00016 1.79303 A4 1.87190 0.00000 0.00003 -0.00018 -0.00015 1.87175 A5 1.87191 0.00000 -0.00001 -0.00006 -0.00007 1.87184 A6 1.92968 -0.00001 -0.00002 0.00064 0.00062 1.93030 A7 1.90999 0.00000 -0.00001 0.00057 0.00056 1.91055 A8 1.93897 0.00000 0.00004 -0.00107 -0.00103 1.93794 A9 1.93898 0.00000 -0.00004 0.00013 0.00010 1.93908 A10 1.87191 0.00000 0.00004 -0.00077 -0.00073 1.87118 A11 1.87190 0.00000 -0.00003 0.00016 0.00013 1.87203 A12 1.92962 0.00001 0.00004 0.00026 0.00030 1.92992 A13 1.90999 0.00000 -0.00004 0.00088 0.00084 1.91083 A14 1.93900 0.00000 0.00000 -0.00030 -0.00030 1.93870 A15 1.93899 0.00000 0.00000 -0.00023 -0.00023 1.93876 A16 1.87192 0.00000 0.00005 -0.00026 -0.00021 1.87171 A17 1.87189 0.00000 0.00002 0.00030 0.00031 1.87221 A18 1.92963 0.00000 0.00003 -0.00061 -0.00058 1.92905 A19 1.90999 0.00000 -0.00009 0.00101 0.00092 1.91091 A20 1.93900 0.00000 0.00000 -0.00023 -0.00023 1.93877 A21 1.93899 0.00000 -0.00001 -0.00018 -0.00018 1.93880 D1 1.18765 0.00000 -0.00039 0.00052 0.00012 1.18777 D2 -3.04534 0.00000 -0.00039 0.00106 0.00067 -3.04467 D3 -0.92883 0.00000 -0.00045 0.00156 0.00111 -0.92772 D4 3.04536 0.00000 -0.00028 0.00068 0.00040 3.04576 D5 -1.18762 0.00000 -0.00028 0.00122 0.00094 -1.18668 D6 0.92889 0.00000 -0.00034 0.00172 0.00138 0.93027 D7 3.04559 0.00000 0.00009 -0.00286 -0.00277 3.04282 D8 -1.18738 0.00000 0.00004 -0.00214 -0.00210 -1.18948 D9 0.92909 0.00000 0.00004 -0.00216 -0.00212 0.92697 D10 1.18782 0.00000 0.00006 -0.00367 -0.00361 1.18421 D11 -3.04515 0.00000 0.00001 -0.00295 -0.00294 -3.04809 D12 -0.92867 0.00000 0.00002 -0.00297 -0.00296 -0.93163 D13 1.18759 0.00000 0.00000 -0.00211 -0.00211 1.18549 D14 -3.04539 0.00000 -0.00007 -0.00091 -0.00098 -3.04636 D15 -0.92891 0.00000 -0.00005 -0.00131 -0.00135 -0.93026 D16 3.04533 0.00000 0.00006 -0.00109 -0.00103 3.04430 D17 -1.18765 0.00000 -0.00001 0.00010 0.00009 -1.18755 D18 0.92883 0.00000 0.00001 -0.00029 -0.00028 0.92855 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004051 0.000006 NO RMS Displacement 0.001436 0.000004 NO Predicted change in Energy=-1.535497D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.453911 -0.219307 -0.000360 2 6 0 0.331973 0.602930 -1.424108 3 1 0 -0.018185 0.095276 -2.324689 4 1 0 -0.014597 1.637953 -1.431923 5 1 0 1.419012 0.553257 -1.344084 6 6 0 0.329725 -1.864510 -0.001424 7 1 0 -0.017162 -2.388046 0.891304 8 1 0 -0.021668 -2.390030 -0.891266 9 1 0 1.417134 -1.771426 -0.004229 10 6 0 0.334395 0.600218 1.424058 11 1 0 -0.011269 1.635497 1.433681 12 1 0 -0.014552 0.091430 2.324539 13 1 0 1.421287 0.550033 1.341013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822291 0.000000 3 H 2.385650 1.091498 0.000000 4 H 2.385745 1.091533 1.782385 0.000000 5 H 2.431109 1.091113 1.799131 1.799866 0.000000 6 C 1.822301 2.848209 3.059308 3.798964 2.972352 7 H 2.385214 3.798548 4.063189 4.648232 3.963688 8 H 2.385913 3.060521 2.869052 4.064111 3.308102 9 H 2.431028 2.971733 3.305942 3.963840 2.683164 10 C 1.822640 2.848169 3.798998 3.058646 2.973417 11 H 2.385939 3.057936 4.061733 2.865607 3.306498 12 H 2.386367 3.799219 4.649231 4.062356 3.965751 13 H 2.430542 2.972423 3.964374 3.306736 2.685100 6 7 8 9 10 6 C 0.000000 7 H 1.091506 0.000000 8 H 1.091543 1.782576 0.000000 9 H 1.091389 1.799834 1.799903 0.000000 10 C 2.847263 3.055674 3.798563 2.972713 0.000000 11 H 3.798139 4.059940 4.648693 3.964221 1.091504 12 H 3.058485 2.863908 4.061907 3.308038 1.091556 13 H 2.970465 3.302072 3.963477 2.683070 1.091214 11 12 13 11 H 0.000000 12 H 1.782633 0.000000 13 H 1.799733 1.799798 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 0.000357 -0.000151 -0.520748 2 6 0 1.644251 -0.019875 0.265362 3 1 0 2.158853 -0.917109 -0.083243 4 1 0 2.180054 0.865150 -0.082619 5 1 0 1.549953 -0.019856 1.352392 6 6 0 -0.839756 -1.413433 0.265143 7 1 0 -1.874613 -1.407675 -0.081876 8 1 0 -0.343516 -2.320535 -0.084683 9 1 0 -0.789893 -1.333053 1.352425 10 6 0 -0.805121 1.433619 0.265079 11 1 0 -0.284174 2.327779 -0.082013 12 1 0 -1.839102 1.456013 -0.084027 13 1 0 -0.759523 1.349846 1.352117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9105134 5.9063690 3.6662741 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 185.9568947320 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= 0.982555 -0.000054 0.000035 0.185972 Ang= -21.44 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273019 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 -0.000172242 0.000027795 0.000115892 2 6 -0.000026210 -0.000028844 -0.000056568 3 1 -0.000091732 0.000018197 -0.000057925 4 1 -0.000021397 0.000020928 -0.000039168 5 1 0.000194815 0.000019195 0.000094362 6 6 0.000104759 0.000021997 -0.000036623 7 1 -0.000033268 -0.000103488 -0.000009773 8 1 -0.000033220 -0.000051199 0.000020291 9 1 0.000009762 0.000019386 0.000010135 10 6 0.000034003 -0.000014153 -0.000130215 11 1 -0.000041886 0.000033006 0.000069459 12 1 -0.000054631 0.000027901 -0.000000298 13 1 0.000131245 0.000009279 0.000020431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194815 RMS 0.000069290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200367 RMS 0.000056410 Search for a local minimum. Step number 40 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 3.24D-07 DEPred=-1.54D-08 R=-2.11D+01 Trust test=-2.11D+01 RLast= 8.19D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00073 0.00656 0.01627 0.03974 Eigenvalues --- 0.06022 0.06602 0.06998 0.07737 0.07934 Eigenvalues --- 0.09399 0.09818 0.11250 0.12129 0.13799 Eigenvalues --- 0.14287 0.16086 0.16302 0.17556 0.19103 Eigenvalues --- 0.20754 0.23980 0.24970 0.28049 0.35104 Eigenvalues --- 0.36747 0.37161 0.37214 0.37348 0.38107 Eigenvalues --- 0.39209 0.39915 0.44556 Eigenvalue 1 is 3.11D-05 Eigenvector: D18 D16 D17 D15 D13 1 -0.43830 -0.40727 -0.40036 -0.30385 -0.27282 D14 D9 D8 D7 D5 1 -0.26590 -0.22642 -0.19920 -0.18528 -0.15709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.97784994D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01755 -0.15607 0.03673 0.14876 0.95303 Iteration 1 RMS(Cart)= 0.00139062 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44363 0.00008 0.00063 0.00000 0.00062 3.44425 R2 3.44365 0.00012 0.00061 0.00000 0.00061 3.44426 R3 3.44429 0.00002 0.00001 -0.00002 -0.00001 3.44428 R4 2.06263 0.00007 0.00016 0.00001 0.00017 2.06280 R5 2.06270 0.00003 0.00010 0.00003 0.00013 2.06283 R6 2.06190 0.00020 0.00050 -0.00002 0.00048 2.06239 R7 2.06265 0.00005 0.00016 0.00001 0.00017 2.06281 R8 2.06272 0.00002 0.00008 0.00003 0.00011 2.06283 R9 2.06243 0.00001 0.00001 0.00002 0.00003 2.06245 R10 2.06264 0.00005 0.00015 0.00001 0.00016 2.06280 R11 2.06274 0.00000 0.00006 0.00002 0.00008 2.06282 R12 2.06210 0.00013 0.00035 0.00000 0.00034 2.06244 A1 1.79410 -0.00004 -0.00084 -0.00008 -0.00092 1.79318 A2 1.79383 -0.00005 -0.00059 -0.00001 -0.00060 1.79323 A3 1.79303 0.00004 0.00016 -0.00005 0.00011 1.79314 A4 1.87175 0.00001 0.00015 -0.00003 0.00012 1.87187 A5 1.87184 0.00003 0.00006 0.00002 0.00007 1.87191 A6 1.93030 -0.00007 -0.00061 0.00001 -0.00060 1.92970 A7 1.91055 -0.00005 -0.00054 -0.00002 -0.00056 1.90999 A8 1.93794 0.00008 0.00103 -0.00002 0.00101 1.93895 A9 1.93908 0.00000 -0.00011 0.00003 -0.00008 1.93900 A10 1.87118 0.00010 0.00073 -0.00003 0.00070 1.87188 A11 1.87203 0.00002 -0.00014 0.00001 -0.00013 1.87190 A12 1.92992 -0.00003 -0.00027 -0.00001 -0.00028 1.92964 A13 1.91083 -0.00009 -0.00084 0.00000 -0.00083 1.91000 A14 1.93870 -0.00001 0.00029 0.00004 0.00033 1.93902 A15 1.93876 0.00001 0.00022 -0.00001 0.00021 1.93897 A16 1.87171 0.00005 0.00017 0.00004 0.00021 1.87192 A17 1.87221 -0.00005 -0.00028 -0.00009 -0.00037 1.87183 A18 1.92905 0.00007 0.00063 -0.00006 0.00056 1.92961 A19 1.91091 -0.00006 -0.00091 0.00003 -0.00088 1.91003 A20 1.93877 -0.00001 0.00020 0.00008 0.00028 1.93905 A21 1.93880 0.00001 0.00017 0.00000 0.00017 1.93898 D1 1.18777 0.00002 -0.00018 0.00016 -0.00002 1.18775 D2 -3.04467 -0.00002 -0.00071 0.00013 -0.00058 -3.04525 D3 -0.92772 -0.00004 -0.00117 0.00019 -0.00098 -0.92870 D4 3.04576 0.00004 -0.00044 0.00007 -0.00036 3.04540 D5 -1.18668 0.00000 -0.00097 0.00005 -0.00092 -1.18760 D6 0.93027 -0.00002 -0.00143 0.00011 -0.00132 0.92895 D7 3.04282 0.00001 0.00269 0.00010 0.00279 3.04561 D8 -1.18948 -0.00004 0.00202 0.00009 0.00211 -1.18737 D9 0.92697 -0.00003 0.00205 0.00008 0.00212 0.92910 D10 1.18421 0.00006 0.00352 0.00015 0.00367 1.18789 D11 -3.04809 0.00002 0.00285 0.00014 0.00300 -3.04509 D12 -0.93163 0.00003 0.00288 0.00013 0.00301 -0.92862 D13 1.18549 0.00006 0.00208 -0.00032 0.00176 1.18725 D14 -3.04636 -0.00001 0.00096 -0.00031 0.00065 -3.04572 D15 -0.93026 0.00001 0.00136 -0.00041 0.00096 -0.92930 D16 3.04430 0.00002 0.00106 -0.00043 0.00063 3.04493 D17 -1.18755 -0.00005 -0.00007 -0.00042 -0.00048 -1.18804 D18 0.92855 -0.00003 0.00034 -0.00051 -0.00018 0.92837 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.003991 0.000006 NO RMS Displacement 0.001391 0.000004 NO Predicted change in Energy=-6.267087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454582 -0.219216 0.000341 2 6 0 0.331753 0.602424 -1.423924 3 1 0 -0.018489 0.094602 -2.324486 4 1 0 -0.014919 1.637479 -1.432515 5 1 0 1.418974 0.552949 -1.342771 6 6 0 0.329557 -1.864537 -0.001489 7 1 0 -0.018812 -2.390159 0.889543 8 1 0 -0.020376 -2.388951 -0.892627 9 1 0 1.416935 -1.770901 -0.002410 10 6 0 0.334982 0.600727 1.423814 11 1 0 -0.011378 1.635857 1.434225 12 1 0 -0.013498 0.092012 2.324569 13 1 0 1.422034 0.550988 1.340239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822620 0.000000 3 H 2.386102 1.091588 0.000000 4 H 2.386147 1.091602 1.782160 0.000000 5 H 2.431132 1.091368 1.800041 1.800086 0.000000 6 C 1.822624 2.847669 3.058706 3.798765 2.971550 7 H 2.386119 3.798759 4.062514 4.649068 3.963879 8 H 2.386143 3.058528 2.866751 4.062468 3.305924 9 H 2.431112 2.971699 3.306446 3.963895 2.682695 10 C 1.822634 2.847741 3.798798 3.058742 2.971753 11 H 2.386157 3.058551 4.062441 2.866742 3.306100 12 H 2.386096 3.798805 4.649059 4.062530 3.964067 13 H 2.431097 2.971861 3.964040 3.306579 2.683013 6 7 8 9 10 6 C 0.000000 7 H 1.091593 0.000000 8 H 1.091600 1.782171 0.000000 9 H 1.091402 1.800119 1.800093 0.000000 10 C 2.847639 3.058760 3.798731 2.971424 0.000000 11 H 3.798719 4.062700 4.649021 3.963584 1.091589 12 H 3.058809 2.867141 4.062706 3.306269 1.091599 13 H 2.971279 3.305980 3.963519 2.682145 1.091395 11 12 13 11 H 0.000000 12 H 1.782183 0.000000 13 H 1.800123 1.800089 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 0.000016 0.000026 -0.521209 2 6 0 1.550451 0.547027 0.265484 3 1 0 2.342535 -0.118374 -0.082955 4 1 0 1.749567 1.562246 -0.082765 5 1 0 1.460675 0.515190 1.352686 6 6 0 -0.301473 -1.616211 0.265454 7 1 0 -1.273691 -1.969572 -0.083121 8 1 0 0.478296 -2.296188 -0.082661 9 1 0 -0.284252 -1.522477 1.352687 10 6 0 -1.249014 1.069159 0.265478 11 1 0 -1.068561 2.087946 -0.082480 12 1 0 -2.227680 0.734203 -0.083245 13 1 0 -1.176922 1.006761 1.352700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075103 5.9071153 3.6666460 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 185.9428607471 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= 0.984600 0.000042 -0.000026 -0.174822 Ang= 20.14 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273258 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 0.000007288 0.000027146 -0.000015394 2 6 -0.000018696 0.000004772 -0.000007503 3 1 -0.000000240 0.000002936 0.000000293 4 1 0.000005177 -0.000011620 -0.000000838 5 1 0.000007299 -0.000000730 0.000007388 6 6 -0.000004261 -0.000019752 -0.000002400 7 1 0.000006120 0.000000725 -0.000005544 8 1 0.000002878 0.000002624 0.000010255 9 1 -0.000004590 -0.000004658 0.000002579 10 6 -0.000005773 -0.000008314 0.000008409 11 1 0.000003692 -0.000002909 0.000002367 12 1 0.000004814 0.000010045 -0.000004285 13 1 -0.000003709 -0.000000266 0.000004675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027146 RMS 0.000008423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021481 RMS 0.000005875 Search for a local minimum. Step number 41 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.38D-07 DEPred=-6.27D-07 R= 3.80D-01 Trust test= 3.80D-01 RLast= 8.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00017 0.00373 0.00766 0.03099 Eigenvalues --- 0.03879 0.05221 0.05528 0.06896 0.07715 Eigenvalues --- 0.08239 0.08979 0.10119 0.12248 0.13380 Eigenvalues --- 0.14201 0.15252 0.16249 0.18203 0.19284 Eigenvalues --- 0.21428 0.22897 0.25111 0.26041 0.33257 Eigenvalues --- 0.35833 0.36949 0.37112 0.37317 0.37598 Eigenvalues --- 0.38533 0.40134 0.48334 Eigenvalue 1 is 2.10D-06 Eigenvector: D13 D15 D14 D16 D18 1 -0.36550 -0.34155 -0.29606 -0.27245 -0.24850 D7 D8 D9 A6 A2 1 -0.24388 -0.23249 -0.23121 -0.20628 -0.20479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.28368516D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.26518 0.01897 0.34231 -0.03812 0.41167 Iteration 1 RMS(Cart)= 0.00172192 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44425 -0.00001 0.00000 -0.00075 -0.00075 3.44351 R2 3.44426 0.00002 0.00001 0.00008 0.00009 3.44435 R3 3.44428 0.00001 0.00009 0.00059 0.00068 3.44496 R4 2.06280 0.00000 0.00001 -0.00011 -0.00010 2.06270 R5 2.06283 -0.00001 -0.00002 -0.00002 -0.00005 2.06278 R6 2.06239 0.00001 0.00003 0.00008 0.00011 2.06250 R7 2.06281 -0.00001 0.00001 -0.00021 -0.00019 2.06262 R8 2.06283 -0.00001 -0.00002 -0.00006 -0.00008 2.06275 R9 2.06245 0.00000 -0.00001 -0.00019 -0.00020 2.06225 R10 2.06280 0.00000 0.00000 -0.00013 -0.00013 2.06267 R11 2.06282 -0.00001 -0.00002 -0.00011 -0.00012 2.06270 R12 2.06244 0.00000 0.00004 -0.00001 0.00002 2.06246 A1 1.79318 0.00000 0.00011 -0.00015 -0.00004 1.79314 A2 1.79323 0.00001 -0.00004 -0.00052 -0.00056 1.79267 A3 1.79314 0.00000 -0.00006 0.00048 0.00042 1.79356 A4 1.87187 0.00000 0.00000 0.00008 0.00008 1.87195 A5 1.87191 0.00000 -0.00006 -0.00014 -0.00020 1.87171 A6 1.92970 -0.00001 -0.00005 -0.00058 -0.00063 1.92907 A7 1.90999 0.00000 0.00002 0.00005 0.00008 1.91006 A8 1.93895 0.00000 0.00003 0.00033 0.00036 1.93931 A9 1.93900 0.00000 0.00005 0.00024 0.00029 1.93929 A10 1.87188 0.00001 -0.00003 -0.00024 -0.00028 1.87160 A11 1.87190 0.00000 0.00001 -0.00024 -0.00023 1.87167 A12 1.92964 0.00000 0.00009 0.00031 0.00040 1.93004 A13 1.91000 0.00000 0.00000 0.00007 0.00007 1.91007 A14 1.93902 -0.00001 -0.00009 0.00026 0.00017 1.93919 A15 1.93897 0.00000 0.00003 -0.00018 -0.00015 1.93882 A16 1.87192 0.00000 -0.00010 0.00044 0.00033 1.87225 A17 1.87183 0.00001 0.00006 -0.00058 -0.00051 1.87132 A18 1.92961 0.00000 0.00007 -0.00041 -0.00034 1.92927 A19 1.91003 -0.00001 0.00004 -0.00009 -0.00005 1.90997 A20 1.93905 0.00000 -0.00007 0.00057 0.00050 1.93955 A21 1.93898 -0.00001 0.00001 0.00004 0.00005 1.93902 D1 1.18775 0.00000 0.00027 -0.00185 -0.00158 1.18616 D2 -3.04525 0.00000 0.00027 -0.00182 -0.00155 -3.04680 D3 -0.92870 0.00000 0.00026 -0.00196 -0.00170 -0.93040 D4 3.04540 0.00000 0.00022 -0.00154 -0.00132 3.04408 D5 -1.18760 0.00000 0.00022 -0.00151 -0.00129 -1.18888 D6 0.92895 0.00000 0.00022 -0.00165 -0.00143 0.92751 D7 3.04561 0.00000 -0.00008 -0.00272 -0.00280 3.04281 D8 -1.18737 0.00000 -0.00009 -0.00289 -0.00297 -1.19034 D9 0.92910 0.00000 0.00001 -0.00307 -0.00307 0.92603 D10 1.18789 -0.00001 -0.00005 -0.00227 -0.00231 1.18557 D11 -3.04509 -0.00001 -0.00006 -0.00243 -0.00249 -3.04758 D12 -0.92862 0.00000 0.00004 -0.00262 -0.00258 -0.93121 D13 1.18725 0.00000 0.00044 -0.00161 -0.00116 1.18608 D14 -3.04572 0.00000 0.00047 -0.00179 -0.00132 -3.04704 D15 -0.92930 0.00000 0.00056 -0.00234 -0.00178 -0.93109 D16 3.04493 0.00000 0.00053 -0.00178 -0.00125 3.04368 D17 -1.18804 0.00000 0.00055 -0.00196 -0.00140 -1.18944 D18 0.92837 0.00000 0.00064 -0.00251 -0.00187 0.92651 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006423 0.000006 NO RMS Displacement 0.001722 0.000004 NO Predicted change in Energy=-2.223989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454616 -0.219466 0.000140 2 6 0 0.331882 0.602473 -1.423356 3 1 0 -0.016766 0.093949 -2.324077 4 1 0 -0.016193 1.637028 -1.432475 5 1 0 1.419085 0.554178 -1.340467 6 6 0 0.329650 -1.864776 -0.002054 7 1 0 -0.016785 -2.389360 0.890218 8 1 0 -0.022543 -2.389832 -0.891872 9 1 0 1.416949 -1.771515 -0.005809 10 6 0 0.334909 0.601134 1.423720 11 1 0 -0.010554 1.636496 1.433508 12 1 0 -0.014785 0.093077 2.324297 13 1 0 1.421950 0.549887 1.340738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822225 0.000000 3 H 2.385775 1.091535 0.000000 4 H 2.385617 1.091578 1.782147 0.000000 5 H 2.430331 1.091427 1.800268 1.800292 0.000000 6 C 1.822669 2.847354 3.057515 3.798465 2.971457 7 H 2.385870 3.798060 4.061836 4.648301 3.962587 8 H 2.385972 3.059736 2.867126 4.062990 3.308583 9 H 2.431388 2.970291 3.303007 3.963261 2.681449 10 C 1.822996 2.847078 3.798275 3.058463 2.969574 11 H 2.386699 3.057473 4.061888 2.865989 3.303062 12 H 2.385967 3.797968 4.648374 4.061664 3.962208 13 H 2.431174 2.971738 3.963414 3.307694 2.681210 6 7 8 9 10 6 C 0.000000 7 H 1.091492 0.000000 8 H 1.091559 1.782100 0.000000 9 H 1.091297 1.800053 1.799878 0.000000 10 C 2.848433 3.058001 3.799423 2.973857 0.000000 11 H 3.799406 4.062355 4.649608 3.965343 1.091520 12 H 3.060021 2.866894 4.063083 3.309979 1.091534 13 H 2.970994 3.303347 3.963970 2.683677 1.091408 11 12 13 11 H 0.000000 12 H 1.782039 0.000000 13 H 1.800387 1.800075 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 0.000198 0.000027 -0.521248 2 6 0 -0.167663 1.635056 0.265522 3 1 0 0.665967 2.248397 -0.081354 4 1 0 -1.106969 2.067464 -0.084150 5 1 0 -0.159604 1.539268 1.352708 6 6 0 1.500441 -0.672508 0.265576 7 1 0 1.613941 -1.701268 -0.081015 8 1 0 2.344690 -0.075884 -0.084832 9 1 0 1.414884 -0.631252 1.352732 10 6 0 -1.333190 -0.962520 0.265450 11 1 0 -2.280986 -0.547029 -0.081631 12 1 0 -1.238163 -1.992081 -0.084434 13 1 0 -1.254463 -0.908215 1.352660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9101247 5.9049571 3.6669428 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 185.9475318248 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= 0.785808 0.000030 0.000018 -0.618470 Ang= 76.41 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274955 A.U. after 7 cycles NFock= 7 Conv=0.22D-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 -0.000000280 0.000063936 0.000144035 2 6 0.000043464 0.000017351 -0.000022272 3 1 0.000018662 0.000003243 -0.000046265 4 1 0.000031775 0.000011735 -0.000027422 5 1 -0.000024761 0.000032286 -0.000068983 6 6 -0.000071509 0.000036308 -0.000003015 7 1 0.000000978 -0.000057844 0.000040606 8 1 -0.000014052 -0.000014128 -0.000010390 9 1 0.000061509 0.000035145 0.000020358 10 6 -0.000037243 -0.000208045 -0.000053638 11 1 -0.000002826 0.000031495 -0.000039820 12 1 0.000017875 0.000005489 0.000053429 13 1 -0.000023592 0.000043030 0.000013375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208045 RMS 0.000053501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186561 RMS 0.000048051 Search for a local minimum. Step number 42 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.70D-06 DEPred=-2.22D-08 R= 7.63D+01 TightC=F SS= 1.41D+00 RLast= 8.62D-03 DXNew= 8.4090D-02 2.5859D-02 Trust test= 7.63D+01 RLast= 8.62D-03 DXMaxT set to 5.00D-02 ITU= 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00002 0.00103 0.00286 0.01109 0.02272 Eigenvalues --- 0.03906 0.05496 0.06732 0.07041 0.07733 Eigenvalues --- 0.08347 0.08882 0.09583 0.11847 0.14017 Eigenvalues --- 0.14649 0.15479 0.16214 0.16669 0.18281 Eigenvalues --- 0.21086 0.21341 0.23861 0.28086 0.33132 Eigenvalues --- 0.35194 0.36564 0.37238 0.37301 0.37422 Eigenvalues --- 0.38537 0.39154 0.44986 Eigenvalue 1 is 1.66D-05 Eigenvector: D9 D7 D8 D12 D10 1 0.39469 0.38720 0.38232 0.29259 0.28510 D11 D18 R2 A17 A4 1 0.28023 -0.21306 0.18817 -0.18794 -0.14850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.65249331D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.03537 0.58720 0.02712 0.29962 0.05069 Iteration 1 RMS(Cart)= 0.00162592 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44351 0.00019 0.00072 0.00018 0.00090 3.44441 R2 3.44435 -0.00001 -0.00008 -0.00001 -0.00009 3.44425 R3 3.44496 -0.00010 -0.00066 0.00017 -0.00050 3.44447 R4 2.06270 0.00003 0.00009 -0.00002 0.00006 2.06277 R5 2.06278 0.00000 0.00003 -0.00009 -0.00006 2.06272 R6 2.06250 -0.00003 -0.00011 0.00007 -0.00004 2.06246 R7 2.06262 0.00006 0.00017 -0.00003 0.00014 2.06276 R8 2.06275 0.00002 0.00006 -0.00008 -0.00002 2.06273 R9 2.06225 0.00006 0.00018 -0.00007 0.00011 2.06236 R10 2.06267 0.00003 0.00011 -0.00004 0.00007 2.06274 R11 2.06270 0.00004 0.00011 -0.00006 0.00004 2.06274 R12 2.06246 -0.00003 -0.00004 0.00003 -0.00001 2.06245 A1 1.79314 0.00001 0.00007 0.00008 0.00015 1.79329 A2 1.79267 0.00007 0.00058 -0.00011 0.00047 1.79314 A3 1.79356 -0.00006 -0.00040 0.00013 -0.00026 1.79329 A4 1.87195 0.00003 -0.00006 0.00009 0.00003 1.87198 A5 1.87171 0.00004 0.00018 -0.00012 0.00007 1.87178 A6 1.92907 0.00009 0.00060 0.00004 0.00064 1.92971 A7 1.91006 -0.00003 -0.00007 0.00009 0.00002 1.91009 A8 1.93931 -0.00006 -0.00036 -0.00003 -0.00039 1.93892 A9 1.93929 -0.00006 -0.00028 -0.00007 -0.00034 1.93895 A10 1.87160 0.00006 0.00027 0.00001 0.00028 1.87188 A11 1.87167 0.00001 0.00023 0.00006 0.00029 1.87196 A12 1.93004 -0.00006 -0.00039 0.00003 -0.00036 1.92968 A13 1.91007 -0.00002 -0.00005 0.00000 -0.00005 1.91002 A14 1.93919 -0.00001 -0.00018 -0.00008 -0.00026 1.93893 A15 1.93882 0.00002 0.00015 -0.00002 0.00013 1.93895 A16 1.87225 -0.00007 -0.00032 -0.00005 -0.00037 1.87188 A17 1.87132 0.00008 0.00052 0.00020 0.00073 1.87205 A18 1.92927 0.00004 0.00032 0.00002 0.00034 1.92962 A19 1.90997 0.00001 0.00006 -0.00004 0.00002 1.90999 A20 1.93955 -0.00002 -0.00050 -0.00013 -0.00064 1.93891 A21 1.93902 -0.00003 -0.00005 0.00001 -0.00005 1.93898 D1 1.18616 0.00002 0.00149 0.00013 0.00161 1.18778 D2 -3.04680 0.00002 0.00147 0.00022 0.00169 -3.04511 D3 -0.93040 0.00003 0.00160 0.00009 0.00169 -0.92871 D4 3.04408 -0.00002 0.00126 0.00026 0.00152 3.04560 D5 -1.18888 -0.00002 0.00125 0.00035 0.00160 -1.18729 D6 0.92751 -0.00001 0.00137 0.00022 0.00159 0.92911 D7 3.04281 0.00002 0.00262 0.00002 0.00264 3.04545 D8 -1.19034 0.00004 0.00282 0.00005 0.00287 -1.18748 D9 0.92603 0.00003 0.00291 0.00009 0.00300 0.92903 D10 1.18557 -0.00003 0.00211 0.00007 0.00217 1.18775 D11 -3.04758 -0.00002 0.00230 0.00010 0.00240 -3.04518 D12 -0.93121 -0.00002 0.00239 0.00014 0.00253 -0.92868 D13 1.18608 -0.00002 0.00122 -0.00071 0.00051 1.18659 D14 -3.04704 -0.00001 0.00140 -0.00068 0.00071 -3.04632 D15 -0.93109 0.00002 0.00185 -0.00054 0.00132 -0.92977 D16 3.04368 -0.00001 0.00136 -0.00062 0.00073 3.04441 D17 -1.18944 0.00000 0.00153 -0.00060 0.00094 -1.18850 D18 0.92651 0.00004 0.00198 -0.00045 0.00154 0.92805 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.006142 0.000006 NO RMS Displacement 0.001626 0.000004 NO Predicted change in Energy=-3.648418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454549 -0.219413 0.000338 2 6 0 0.331699 0.602491 -1.423929 3 1 0 -0.018499 0.094859 -2.324592 4 1 0 -0.014998 1.637482 -1.432178 5 1 0 1.418968 0.553095 -1.342829 6 6 0 0.329593 -1.864728 -0.001562 7 1 0 -0.018630 -2.390314 0.889513 8 1 0 -0.020382 -2.389173 -0.892602 9 1 0 1.416926 -1.771141 -0.002559 10 6 0 0.334935 0.600763 1.423848 11 1 0 -0.011123 1.635964 1.433822 12 1 0 -0.013758 0.092557 2.324755 13 1 0 1.422000 0.550832 1.340484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822704 0.000000 3 H 2.386253 1.091568 0.000000 4 H 2.386078 1.091546 1.782162 0.000000 5 H 2.431240 1.091408 1.800041 1.800038 0.000000 6 C 1.822620 2.847860 3.059022 3.798800 2.971801 7 H 2.386099 3.798899 4.062826 4.649022 3.964050 8 H 2.386148 3.058811 2.867231 4.062650 3.306262 9 H 2.431108 2.971892 3.306696 3.963954 2.682983 10 C 1.822733 2.847780 3.798902 3.058452 2.971852 11 H 2.386195 3.058158 4.062109 2.866003 3.305685 12 H 2.386323 3.798949 4.649350 4.062185 3.964338 13 H 2.431194 2.972105 3.964307 3.306573 2.683316 6 7 8 9 10 6 C 0.000000 7 H 1.091566 0.000000 8 H 1.091548 1.782117 0.000000 9 H 1.091353 1.799997 1.799999 0.000000 10 C 2.847889 3.058932 3.798936 2.971746 0.000000 11 H 3.798849 4.062910 4.649092 3.963695 1.091557 12 H 3.059511 2.867855 4.063302 3.307056 1.091555 13 H 2.971425 3.305923 3.963681 2.682414 1.091400 11 12 13 11 H 0.000000 12 H 1.782098 0.000000 13 H 1.800018 1.800058 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 0.000091 -0.000006 -0.521179 2 6 0 -0.577130 1.539577 0.265427 3 1 0 0.072620 2.344542 -0.082964 4 1 0 -1.596011 1.718625 -0.082850 5 1 0 -0.543629 1.450496 1.352677 6 6 0 1.621873 -0.270034 0.265491 7 1 0 1.993976 -1.235254 -0.082940 8 1 0 2.286619 0.522670 -0.082662 9 1 0 1.527879 -0.254570 1.352679 10 6 0 -1.044862 -1.269530 0.265421 11 1 0 -2.066954 -1.108420 -0.082239 12 1 0 -0.691522 -2.241582 -0.083517 13 1 0 -0.983723 -1.196483 1.352656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071612 5.9067125 3.6662691 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 185.9378513666 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= 0.991780 -0.000003 -0.000014 -0.127952 Ang= -14.70 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273269 A.U. after 7 cycles NFock= 7 Conv=0.12D-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 0.000015437 0.000037499 -0.000000591 2 6 0.000025087 -0.000024344 0.000028241 3 1 -0.000012250 -0.000003079 -0.000005262 4 1 -0.000009184 0.000022141 -0.000009895 5 1 -0.000016745 -0.000004654 0.000007973 6 6 -0.000000399 0.000007288 0.000017148 7 1 -0.000006400 -0.000007905 0.000008563 8 1 -0.000013144 -0.000007515 -0.000018423 9 1 0.000027889 0.000004121 -0.000001267 10 6 0.000021997 -0.000014908 -0.000031878 11 1 -0.000012608 0.000016182 -0.000002255 12 1 -0.000011133 -0.000016947 0.000006429 13 1 -0.000008546 -0.000007879 0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037499 RMS 0.000015621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035760 RMS 0.000011997 Search for a local minimum. Step number 43 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 1.69D-06 DEPred=-3.65D-07 R=-4.62D+00 Trust test=-4.62D+00 RLast= 8.17D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00002 0.00175 0.00661 0.02683 0.05635 Eigenvalues --- 0.05917 0.06435 0.07026 0.07815 0.07848 Eigenvalues --- 0.09863 0.10241 0.11336 0.12212 0.13740 Eigenvalues --- 0.15022 0.15523 0.16844 0.17601 0.19231 Eigenvalues --- 0.22590 0.23042 0.24858 0.27105 0.33748 Eigenvalues --- 0.36134 0.36688 0.36978 0.37283 0.37534 Eigenvalues --- 0.37784 0.39505 0.40978 Eigenvalue 1 is 2.45D-05 Eigenvector: D14 D15 D9 D13 D17 1 -0.35904 -0.34658 0.31088 -0.30721 -0.29810 D7 D18 D8 D16 D12 1 0.29100 -0.28564 0.26347 -0.24627 0.23102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.49092521D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.28532 0.03511 1.47306 0.01008 -0.80358 Iteration 1 RMS(Cart)= 0.00089369 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44441 -0.00003 -0.00016 -0.00018 -0.00034 3.44407 R2 3.44425 0.00001 -0.00003 0.00029 0.00026 3.44451 R3 3.44447 -0.00004 -0.00012 -0.00029 -0.00041 3.44405 R4 2.06277 0.00001 0.00003 -0.00002 0.00001 2.06278 R5 2.06272 0.00002 0.00010 -0.00006 0.00004 2.06276 R6 2.06246 -0.00002 -0.00007 0.00009 0.00002 2.06248 R7 2.06276 0.00001 0.00004 -0.00004 0.00000 2.06276 R8 2.06273 0.00002 0.00009 -0.00006 0.00002 2.06275 R9 2.06236 0.00003 0.00007 0.00006 0.00013 2.06249 R10 2.06274 0.00002 0.00004 0.00007 0.00011 2.06285 R11 2.06274 0.00002 0.00007 -0.00006 0.00002 2.06276 R12 2.06245 -0.00001 0.00000 0.00005 0.00004 2.06249 A1 1.79329 0.00000 -0.00010 0.00019 0.00009 1.79338 A2 1.79314 0.00001 0.00004 0.00044 0.00047 1.79361 A3 1.79329 -0.00001 -0.00013 0.00017 0.00004 1.79333 A4 1.87198 -0.00001 -0.00010 -0.00038 -0.00048 1.87150 A5 1.87178 0.00001 0.00009 0.00007 0.00016 1.87194 A6 1.92971 -0.00001 0.00000 0.00033 0.00032 1.93003 A7 1.91009 -0.00001 -0.00006 0.00002 -0.00004 1.91005 A8 1.93892 0.00001 0.00001 -0.00003 -0.00002 1.93890 A9 1.93895 0.00000 0.00007 -0.00002 0.00004 1.93899 A10 1.87188 0.00000 -0.00004 -0.00006 -0.00010 1.87178 A11 1.87196 -0.00001 -0.00004 0.00008 0.00003 1.87199 A12 1.92968 0.00000 0.00000 0.00034 0.00034 1.93002 A13 1.91002 0.00000 0.00001 -0.00012 -0.00012 1.90990 A14 1.93893 0.00000 0.00009 -0.00022 -0.00013 1.93879 A15 1.93895 0.00000 -0.00001 0.00000 -0.00001 1.93894 A16 1.87188 0.00000 0.00004 -0.00013 -0.00009 1.87179 A17 1.87205 -0.00002 -0.00021 -0.00028 -0.00049 1.87156 A18 1.92962 0.00000 -0.00004 0.00021 0.00017 1.92979 A19 1.90999 0.00001 0.00006 -0.00009 -0.00003 1.90996 A20 1.93891 0.00001 0.00015 0.00017 0.00032 1.93924 A21 1.93898 0.00001 -0.00001 0.00010 0.00008 1.93906 D1 1.18778 0.00001 0.00001 -0.00040 -0.00040 1.18738 D2 -3.04511 0.00000 -0.00007 -0.00053 -0.00061 -3.04572 D3 -0.92871 0.00001 0.00006 -0.00032 -0.00026 -0.92897 D4 3.04560 0.00000 -0.00016 -0.00003 -0.00019 3.04541 D5 -1.18729 -0.00001 -0.00024 -0.00016 -0.00040 -1.18769 D6 0.92911 0.00000 -0.00010 0.00005 -0.00005 0.92906 D7 3.04545 0.00001 0.00000 0.00138 0.00139 3.04684 D8 -1.18748 0.00000 -0.00004 0.00125 0.00121 -1.18627 D9 0.92903 0.00000 -0.00008 0.00149 0.00142 0.93044 D10 1.18775 0.00000 0.00004 0.00081 0.00085 1.18859 D11 -3.04518 -0.00001 0.00000 0.00067 0.00067 -3.04451 D12 -0.92868 -0.00001 -0.00004 0.00092 0.00087 -0.92780 D13 1.18659 0.00001 0.00013 -0.00129 -0.00116 1.18543 D14 -3.04632 0.00000 0.00012 -0.00161 -0.00150 -3.04782 D15 -0.92977 0.00000 -0.00005 -0.00155 -0.00160 -0.93137 D16 3.04441 0.00000 -0.00001 -0.00091 -0.00092 3.04350 D17 -1.18850 0.00000 -0.00002 -0.00123 -0.00125 -1.18975 D18 0.92805 -0.00001 -0.00019 -0.00116 -0.00136 0.92669 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002255 0.000006 NO RMS Displacement 0.000894 0.000004 NO Predicted change in Energy=-2.818781D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454147 -0.219110 0.000520 2 6 0 0.331397 0.602624 -1.424003 3 1 0 -0.019219 0.094385 -2.324167 4 1 0 -0.015651 1.637516 -1.432639 5 1 0 1.418742 0.553583 -1.343579 6 6 0 0.329889 -1.864627 -0.001559 7 1 0 -0.019176 -2.390530 0.888997 8 1 0 -0.019540 -2.388694 -0.893051 9 1 0 1.417333 -1.771512 -0.001594 10 6 0 0.335214 0.600755 1.423998 11 1 0 -0.010100 1.636271 1.433424 12 1 0 -0.014879 0.092975 2.324615 13 1 0 1.422318 0.549638 1.341548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822524 0.000000 3 H 2.385710 1.091574 0.000000 4 H 2.386060 1.091567 1.782159 0.000000 5 H 2.431331 1.091417 1.800041 1.800090 0.000000 6 C 1.822757 2.847925 3.058449 3.798999 2.972265 7 H 2.386139 3.798927 4.061924 4.649211 3.964822 8 H 2.386305 3.058275 2.865968 4.062208 3.305847 9 H 2.431541 2.973050 3.307506 3.965199 2.684585 10 C 1.822514 2.848004 3.798786 3.059143 2.972498 11 H 2.385965 3.057766 4.061648 2.866068 3.305382 12 H 2.385743 3.798919 4.648784 4.062334 3.965233 13 H 2.431141 2.973414 3.965192 3.308677 2.685133 6 7 8 9 10 6 C 0.000000 7 H 1.091564 0.000000 8 H 1.091561 1.782050 0.000000 9 H 1.091424 1.799971 1.800059 0.000000 10 C 2.847867 3.059347 3.798865 2.971691 0.000000 11 H 3.798823 4.063448 4.648970 3.963563 1.091616 12 H 3.059764 2.868591 4.063506 3.307384 1.091565 13 H 2.970861 3.305647 3.963103 2.681752 1.091424 11 12 13 11 H 0.000000 12 H 1.782135 0.000000 13 H 1.800287 1.800137 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 -0.000072 -0.000190 -0.520950 2 6 0 -1.624327 -0.255161 0.265419 3 1 0 -2.281358 0.543722 -0.083337 4 1 0 -2.005314 -1.216929 -0.082965 5 1 0 -1.530799 -0.240213 1.352718 6 6 0 0.591142 1.534356 0.265230 7 1 0 1.611062 1.704883 -0.084335 8 1 0 -0.052098 2.344880 -0.082329 9 1 0 0.558419 1.445658 1.352551 10 6 0 1.033289 -1.278979 0.265447 11 1 0 0.668928 -2.247835 -0.081228 12 1 0 2.056067 -1.128981 -0.085182 13 1 0 0.975617 -1.203444 1.352726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074578 5.9070206 3.6660409 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 185.9403333472 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= 0.775040 0.000015 -0.000121 -0.631912 Ang= 78.38 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273304 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 0.000000872 -0.000075541 -0.000016456 2 6 0.000037031 -0.000020628 -0.000020393 3 1 0.000006477 0.000016378 -0.000023795 4 1 -0.000004788 0.000008948 -0.000002927 5 1 -0.000016980 -0.000003547 0.000016453 6 6 0.000010535 0.000013061 0.000024537 7 1 -0.000008952 -0.000003751 0.000014727 8 1 -0.000013692 0.000001864 -0.000016097 9 1 -0.000027885 0.000038459 -0.000015326 10 6 0.000005153 0.000008522 0.000004779 11 1 0.000023830 -0.000014938 0.000010781 12 1 0.000017400 0.000004112 0.000027691 13 1 -0.000029002 0.000027061 -0.000003974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075541 RMS 0.000021238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062549 RMS 0.000022693 Search for a local minimum. Step number 44 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -3.58D-08 DEPred=-2.82D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.48D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 ITU= 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00047 0.00320 0.00648 0.01931 0.04081 Eigenvalues --- 0.06006 0.06753 0.07299 0.07614 0.07905 Eigenvalues --- 0.10177 0.10520 0.11364 0.12032 0.13382 Eigenvalues --- 0.15336 0.15726 0.15907 0.17228 0.19333 Eigenvalues --- 0.21882 0.22747 0.26515 0.28142 0.33392 Eigenvalues --- 0.35073 0.36673 0.37084 0.37160 0.37372 Eigenvalues --- 0.37779 0.39392 0.40688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-6.63696315D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.08826 0.36152 0.01810 0.55525 -0.02313 Iteration 1 RMS(Cart)= 0.00111382 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44407 0.00003 0.00022 -0.00019 0.00003 3.44410 R2 3.44451 -0.00006 -0.00022 0.00010 -0.00012 3.44439 R3 3.44405 0.00005 0.00029 0.00003 0.00031 3.44437 R4 2.06278 0.00001 0.00001 0.00002 0.00003 2.06281 R5 2.06276 0.00001 0.00002 0.00002 0.00004 2.06281 R6 2.06248 -0.00002 -0.00004 0.00005 0.00000 2.06248 R7 2.06276 0.00002 0.00003 0.00001 0.00004 2.06280 R8 2.06275 0.00002 0.00003 0.00005 0.00008 2.06283 R9 2.06249 -0.00002 -0.00007 0.00003 -0.00005 2.06244 R10 2.06285 -0.00002 -0.00007 0.00004 -0.00003 2.06283 R11 2.06276 0.00002 0.00003 0.00004 0.00007 2.06283 R12 2.06249 -0.00003 -0.00004 0.00002 -0.00001 2.06248 A1 1.79338 -0.00001 -0.00016 -0.00005 -0.00022 1.79316 A2 1.79361 -0.00002 -0.00040 0.00004 -0.00037 1.79325 A3 1.79333 0.00001 -0.00011 -0.00008 -0.00019 1.79314 A4 1.87150 0.00005 0.00038 -0.00009 0.00029 1.87179 A5 1.87194 0.00000 -0.00008 0.00009 0.00002 1.87196 A6 1.93003 -0.00003 -0.00032 0.00021 -0.00011 1.92992 A7 1.91005 -0.00002 -0.00003 -0.00009 -0.00012 1.90992 A8 1.93890 0.00000 0.00006 -0.00002 0.00005 1.93895 A9 1.93899 0.00001 -0.00001 -0.00010 -0.00010 1.93889 A10 1.87178 0.00001 0.00010 0.00004 0.00014 1.87192 A11 1.87199 -0.00001 -0.00007 0.00018 0.00012 1.87211 A12 1.93002 -0.00006 -0.00033 -0.00009 -0.00042 1.92960 A13 1.90990 0.00001 0.00008 -0.00012 -0.00004 1.90986 A14 1.93879 0.00003 0.00018 0.00000 0.00019 1.93898 A15 1.93894 0.00002 0.00002 -0.00001 0.00001 1.93895 A16 1.87179 0.00002 0.00012 -0.00005 0.00007 1.87186 A17 1.87156 0.00004 0.00031 0.00010 0.00041 1.87197 A18 1.92979 0.00000 -0.00015 0.00014 -0.00001 1.92977 A19 1.90996 -0.00002 0.00003 -0.00016 -0.00014 1.90982 A20 1.93924 -0.00003 -0.00021 -0.00006 -0.00027 1.93897 A21 1.93906 -0.00001 -0.00007 0.00004 -0.00004 1.93902 D1 1.18738 0.00000 0.00032 -0.00029 0.00003 1.18741 D2 -3.04572 0.00001 0.00044 -0.00039 0.00004 -3.04568 D3 -0.92897 -0.00001 0.00019 -0.00033 -0.00014 -0.92912 D4 3.04541 0.00000 0.00003 -0.00038 -0.00035 3.04506 D5 -1.18769 0.00001 0.00015 -0.00049 -0.00034 -1.18803 D6 0.92906 -0.00001 -0.00010 -0.00043 -0.00052 0.92853 D7 3.04684 -0.00002 -0.00116 -0.00105 -0.00221 3.04463 D8 -1.18627 -0.00001 -0.00105 -0.00107 -0.00212 -1.18839 D9 0.93044 -0.00002 -0.00126 -0.00102 -0.00228 0.92816 D10 1.18859 0.00000 -0.00065 -0.00105 -0.00170 1.18690 D11 -3.04451 0.00001 -0.00054 -0.00107 -0.00161 -3.04612 D12 -0.92780 0.00000 -0.00075 -0.00102 -0.00177 -0.92957 D13 1.18543 0.00000 0.00144 -0.00001 0.00143 1.18686 D14 -3.04782 0.00002 0.00169 -0.00017 0.00152 -3.04630 D15 -0.93137 0.00002 0.00171 0.00001 0.00172 -0.92965 D16 3.04350 -0.00001 0.00111 -0.00008 0.00103 3.04452 D17 -1.18975 0.00000 0.00136 -0.00025 0.00111 -1.18864 D18 0.92669 0.00001 0.00138 -0.00006 0.00132 0.92801 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.003546 0.000006 NO RMS Displacement 0.001114 0.000004 NO Predicted change in Energy=-1.378715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454589 -0.219178 0.000254 2 6 0 0.331834 0.602490 -1.423844 3 1 0 -0.018148 0.094462 -2.324395 4 1 0 -0.015110 1.637440 -1.432688 5 1 0 1.419121 0.553449 -1.342610 6 6 0 0.329536 -1.864582 -0.001661 7 1 0 -0.018083 -2.389919 0.889823 8 1 0 -0.021058 -2.389487 -0.892255 9 1 0 1.416907 -1.770937 -0.003471 10 6 0 0.334922 0.600646 1.423885 11 1 0 -0.011128 1.635894 1.434061 12 1 0 -0.014038 0.092350 2.324697 13 1 0 1.422015 0.550645 1.340713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822540 0.000000 3 H 2.385969 1.091592 0.000000 4 H 2.386104 1.091590 1.782114 0.000000 5 H 2.431260 1.091420 1.800087 1.800047 0.000000 6 C 1.822693 2.847640 3.058404 3.798786 2.971904 7 H 2.386209 3.798685 4.062432 4.649053 3.963929 8 H 2.386371 3.059256 2.867236 4.063034 3.307236 9 H 2.431145 2.971195 3.305419 3.963631 2.682550 10 C 1.822680 2.847731 3.798748 3.058999 2.971736 11 H 2.386158 3.058294 4.062272 2.866752 3.305632 12 H 2.386246 3.798872 4.649095 4.062665 3.964303 13 H 2.431275 2.972197 3.964239 3.307296 2.683327 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 H 1.091604 1.782081 0.000000 9 H 1.091398 1.800086 1.800080 0.000000 10 C 2.847729 3.058319 3.798963 2.971942 0.000000 11 H 3.798774 4.062440 4.649252 3.963872 1.091601 12 H 3.059341 2.867149 4.063047 3.307538 1.091604 13 H 2.971330 3.305163 3.963961 2.682648 1.091416 11 12 13 11 H 0.000000 12 H 1.782069 0.000000 13 H 1.800105 1.800140 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 -0.000005 -0.000071 -0.521213 2 6 0 -0.805135 -1.433425 0.265498 3 1 0 -1.839471 -1.455040 -0.082719 4 1 0 -0.285869 -2.328110 -0.083027 5 1 0 -0.758366 -1.350664 1.352770 6 6 0 -0.838900 1.414015 0.265443 7 1 0 -0.340233 2.320624 -0.082340 8 1 0 -1.873271 1.411997 -0.083371 9 1 0 -0.790856 1.331689 1.352670 10 6 0 1.644041 0.019539 0.265482 11 1 0 2.179826 -0.865710 -0.082171 12 1 0 2.159417 0.916241 -0.083678 13 1 0 1.548872 0.019335 1.352740 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073330 5.9069612 3.6665447 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 185.9404463921 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= 0.899756 -0.000093 0.000048 -0.436394 Ang= -51.75 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273632 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 0.000033260 -0.000029616 0.000033275 2 6 0.000016417 0.000024383 -0.000037503 3 1 0.000005416 0.000006558 -0.000002726 4 1 -0.000003484 -0.000003165 0.000000869 5 1 -0.000019306 -0.000016455 0.000012574 6 6 -0.000002314 -0.000010747 0.000002359 7 1 0.000001183 0.000005255 0.000002903 8 1 -0.000002591 0.000023827 0.000002683 9 1 -0.000007926 0.000001725 -0.000001492 10 6 -0.000013252 0.000014992 0.000018376 11 1 0.000005542 -0.000006350 -0.000006903 12 1 0.000007720 -0.000007459 -0.000016452 13 1 -0.000020664 -0.000002949 -0.000007962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037503 RMS 0.000015039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033337 RMS 0.000011329 Search for a local minimum. Step number 45 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -3.28D-07 DEPred=-1.38D-07 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.01D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 ITU= -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00214 0.00325 0.00632 0.02630 0.04172 Eigenvalues --- 0.05828 0.06728 0.07306 0.07663 0.07877 Eigenvalues --- 0.09545 0.11038 0.11256 0.12908 0.13962 Eigenvalues --- 0.15212 0.15710 0.16546 0.17054 0.19335 Eigenvalues --- 0.22185 0.23824 0.26381 0.27459 0.29853 Eigenvalues --- 0.34443 0.36134 0.36950 0.37245 0.37466 Eigenvalues --- 0.37729 0.39948 0.40685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.74644001D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.18927 0.01796 0.15350 0.02147 0.61779 Iteration 1 RMS(Cart)= 0.00027256 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44410 0.00002 0.00013 0.00000 0.00012 3.44423 R2 3.44439 -0.00002 -0.00010 0.00001 -0.00009 3.44430 R3 3.44437 -0.00002 -0.00003 -0.00003 -0.00006 3.44431 R4 2.06281 0.00000 -0.00001 0.00001 0.00000 2.06281 R5 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R6 2.06248 -0.00002 -0.00006 -0.00001 -0.00008 2.06241 R7 2.06280 0.00000 0.00000 0.00001 0.00000 2.06280 R8 2.06283 -0.00001 -0.00002 0.00000 -0.00003 2.06281 R9 2.06244 -0.00001 -0.00001 0.00001 0.00000 2.06244 R10 2.06283 -0.00001 -0.00003 0.00000 -0.00003 2.06280 R11 2.06283 -0.00001 -0.00002 0.00000 -0.00003 2.06281 R12 2.06248 -0.00002 -0.00003 -0.00001 -0.00003 2.06244 A1 1.79316 0.00000 0.00004 0.00002 0.00005 1.79321 A2 1.79325 0.00000 -0.00003 0.00008 0.00005 1.79329 A3 1.79314 0.00001 0.00004 0.00001 0.00004 1.79318 A4 1.87179 0.00002 0.00008 0.00003 0.00010 1.87189 A5 1.87196 0.00000 -0.00006 0.00002 -0.00005 1.87191 A6 1.92992 -0.00003 -0.00018 -0.00006 -0.00024 1.92968 A7 1.90992 0.00000 0.00007 -0.00001 0.00006 1.90998 A8 1.93895 0.00000 0.00000 0.00002 0.00002 1.93897 A9 1.93889 0.00002 0.00009 0.00001 0.00010 1.93899 A10 1.87192 0.00000 -0.00004 0.00005 0.00001 1.87193 A11 1.87211 -0.00003 -0.00016 -0.00005 -0.00021 1.87190 A12 1.92960 0.00000 0.00005 0.00000 0.00006 1.92966 A13 1.90986 0.00001 0.00012 0.00002 0.00013 1.91000 A14 1.93898 0.00000 0.00002 -0.00001 0.00001 1.93899 A15 1.93895 0.00001 0.00001 -0.00001 0.00000 1.93895 A16 1.87186 0.00000 0.00005 0.00002 0.00007 1.87193 A17 1.87197 -0.00001 -0.00009 -0.00001 -0.00010 1.87187 A18 1.92977 -0.00002 -0.00013 0.00002 -0.00011 1.92966 A19 1.90982 0.00001 0.00016 0.00001 0.00017 1.90999 A20 1.93897 0.00000 0.00005 -0.00001 0.00004 1.93901 A21 1.93902 0.00001 -0.00004 -0.00004 -0.00007 1.93895 D1 1.18741 -0.00001 0.00024 -0.00018 0.00006 1.18747 D2 -3.04568 0.00000 0.00033 -0.00017 0.00015 -3.04552 D3 -0.92912 0.00000 0.00029 -0.00019 0.00010 -0.92901 D4 3.04506 0.00000 0.00028 -0.00015 0.00013 3.04519 D5 -1.18803 0.00001 0.00037 -0.00014 0.00023 -1.18780 D6 0.92853 0.00001 0.00033 -0.00015 0.00018 0.92871 D7 3.04463 0.00000 0.00073 -0.00019 0.00054 3.04517 D8 -1.18839 0.00000 0.00077 -0.00017 0.00060 -1.18779 D9 0.92816 0.00000 0.00071 -0.00021 0.00049 0.92865 D10 1.18690 0.00000 0.00075 -0.00028 0.00046 1.18736 D11 -3.04612 0.00000 0.00078 -0.00026 0.00052 -3.04560 D12 -0.92957 -0.00001 0.00072 -0.00031 0.00041 -0.92916 D13 1.18686 0.00000 0.00016 -0.00003 0.00013 1.18699 D14 -3.04630 0.00001 0.00032 0.00000 0.00032 -3.04599 D15 -0.92965 0.00000 0.00014 -0.00004 0.00010 -0.92956 D16 3.04452 0.00000 0.00020 0.00002 0.00021 3.04474 D17 -1.18864 0.00001 0.00036 0.00004 0.00040 -1.18824 D18 0.92801 0.00000 0.00018 0.00001 0.00018 0.92819 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.000997 0.000006 NO RMS Displacement 0.000273 0.000004 NO Predicted change in Energy=-2.235298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454524 -0.219199 0.000310 2 6 0 0.331780 0.602466 -1.423939 3 1 0 -0.018260 0.094513 -2.324507 4 1 0 -0.015085 1.637443 -1.432650 5 1 0 1.419012 0.553225 -1.342639 6 6 0 0.329553 -1.864573 -0.001549 7 1 0 -0.018439 -2.390059 0.889704 8 1 0 -0.020760 -2.389115 -0.892450 9 1 0 1.416931 -1.771006 -0.002943 10 6 0 0.334948 0.600712 1.423872 11 1 0 -0.011236 1.635898 1.434167 12 1 0 -0.013751 0.092149 2.324618 13 1 0 1.422014 0.550818 1.340518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822606 0.000000 3 H 2.386109 1.091590 0.000000 4 H 2.386127 1.091590 1.782148 0.000000 5 H 2.431108 1.091379 1.800065 1.800074 0.000000 6 C 1.822645 2.847715 3.058615 3.798808 2.971732 7 H 2.386174 3.798790 4.062542 4.649098 3.963905 8 H 2.386149 3.058811 2.866915 4.062637 3.306506 9 H 2.431143 2.971557 3.305994 3.963869 2.682693 10 C 1.822649 2.847813 3.798861 3.058930 2.971706 11 H 2.386176 3.058498 4.062456 2.866820 3.305819 12 H 2.386132 3.798880 4.649128 4.062634 3.964111 13 H 2.431147 2.972120 3.964217 3.307033 2.683160 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091590 1.782156 0.000000 9 H 1.091397 1.800092 1.800066 0.000000 10 C 2.847715 3.058583 3.798808 2.971789 0.000000 11 H 3.798778 4.062613 4.649083 3.963829 1.091586 12 H 3.059030 2.867116 4.062788 3.306922 1.091590 13 H 2.971317 3.305585 3.963704 2.682495 1.091398 11 12 13 11 H 0.000000 12 H 1.782153 0.000000 13 H 1.800104 1.800069 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 -0.000020 -0.000043 -0.521170 2 6 0 -1.427367 -0.815988 0.265472 3 1 0 -2.325847 -0.303132 -0.082782 4 1 0 -1.441492 -1.850378 -0.082965 5 1 0 -1.344620 -0.768811 1.352687 6 6 0 0.006986 1.644115 0.265423 7 1 0 0.900393 2.165801 -0.082763 8 1 0 -0.881746 2.173514 -0.083089 9 1 0 0.006347 1.548888 1.352657 10 6 0 1.420420 -0.828067 0.265453 11 1 0 1.425301 -1.862759 -0.082325 12 1 0 2.323237 -0.323350 -0.083477 13 1 0 1.338519 -0.779437 1.352686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074316 5.9070166 3.6664820 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 185.9413857269 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= 0.963815 0.000002 -0.000005 0.266573 Ang= 30.92 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273588 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 0.000000153 -0.000007006 0.000012591 2 6 0.000000587 0.000002651 -0.000007604 3 1 0.000000101 0.000003705 0.000001433 4 1 0.000000625 -0.000003722 -0.000001527 5 1 0.000007756 0.000003394 0.000004167 6 6 -0.000002436 -0.000007233 -0.000005596 7 1 -0.000000500 0.000002526 -0.000002541 8 1 -0.000001281 0.000001258 0.000003943 9 1 -0.000005121 0.000001859 0.000002557 10 6 0.000005861 -0.000008349 -0.000000165 11 1 -0.000000102 -0.000001767 0.000001474 12 1 0.000000013 0.000003952 -0.000002513 13 1 -0.000005655 0.000008731 -0.000006218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012591 RMS 0.000004614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013225 RMS 0.000004503 Search for a local minimum. Step number 46 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= 4.40D-08 DEPred=-2.24D-08 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 ITU= 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00282 0.00604 0.03954 0.05403 Eigenvalues --- 0.06118 0.07011 0.07523 0.07664 0.07952 Eigenvalues --- 0.09831 0.10777 0.12468 0.12831 0.13821 Eigenvalues --- 0.15279 0.15884 0.16878 0.17795 0.20621 Eigenvalues --- 0.21814 0.25614 0.26133 0.28819 0.31482 Eigenvalues --- 0.35534 0.36368 0.37060 0.37387 0.37675 Eigenvalues --- 0.38146 0.40209 0.43737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.68147740D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84365 -0.03645 -0.10880 0.29869 0.00291 Iteration 1 RMS(Cart)= 0.00036955 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44423 0.00001 0.00007 -0.00001 0.00007 3.44429 R2 3.44430 0.00000 -0.00004 0.00008 0.00004 3.44434 R3 3.44431 0.00000 0.00007 -0.00016 -0.00009 3.44422 R4 2.06281 0.00000 -0.00001 -0.00003 -0.00004 2.06277 R5 2.06281 0.00000 -0.00002 -0.00001 -0.00003 2.06278 R6 2.06241 0.00001 0.00001 0.00000 0.00001 2.06241 R7 2.06280 0.00000 -0.00001 -0.00003 -0.00004 2.06276 R8 2.06281 0.00000 -0.00002 -0.00001 -0.00003 2.06278 R9 2.06244 0.00000 -0.00003 0.00001 -0.00002 2.06242 R10 2.06280 0.00000 -0.00002 -0.00001 -0.00003 2.06277 R11 2.06281 0.00000 -0.00002 -0.00001 -0.00002 2.06278 R12 2.06244 -0.00001 -0.00001 -0.00006 -0.00007 2.06237 A1 1.79321 0.00000 0.00001 0.00001 0.00002 1.79323 A2 1.79329 -0.00001 -0.00008 0.00006 -0.00002 1.79327 A3 1.79318 0.00001 0.00002 -0.00004 -0.00002 1.79316 A4 1.87189 0.00000 0.00007 -0.00006 0.00001 1.87190 A5 1.87191 0.00000 -0.00005 0.00008 0.00003 1.87194 A6 1.92968 0.00000 -0.00004 -0.00013 -0.00017 1.92951 A7 1.90998 0.00000 0.00003 -0.00005 -0.00003 1.90996 A8 1.93897 0.00000 -0.00001 0.00010 0.00010 1.93907 A9 1.93899 0.00000 -0.00001 0.00006 0.00005 1.93904 A10 1.87193 0.00000 0.00000 -0.00004 -0.00004 1.87189 A11 1.87190 0.00000 0.00000 0.00001 0.00001 1.87191 A12 1.92966 0.00000 -0.00003 -0.00004 -0.00006 1.92959 A13 1.91000 0.00000 0.00002 0.00000 0.00002 1.91002 A14 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A15 1.93895 0.00000 0.00000 0.00007 0.00007 1.93902 A16 1.87193 0.00000 0.00000 -0.00005 -0.00004 1.87189 A17 1.87187 0.00000 0.00008 -0.00005 0.00003 1.87190 A18 1.92966 0.00000 -0.00003 0.00000 -0.00004 1.92962 A19 1.90999 0.00000 0.00001 0.00001 0.00001 1.91001 A20 1.93901 0.00000 -0.00005 0.00005 0.00000 1.93902 A21 1.93895 0.00000 -0.00001 0.00004 0.00003 1.93898 D1 1.18747 0.00000 0.00010 -0.00010 0.00000 1.18747 D2 -3.04552 0.00000 0.00015 -0.00015 -0.00001 -3.04553 D3 -0.92901 -0.00001 0.00008 -0.00011 -0.00002 -0.92904 D4 3.04519 0.00000 0.00010 -0.00013 -0.00003 3.04517 D5 -1.18780 0.00000 0.00014 -0.00018 -0.00004 -1.18783 D6 0.92871 0.00000 0.00008 -0.00014 -0.00005 0.92866 D7 3.04517 -0.00001 -0.00008 0.00008 -0.00001 3.04516 D8 -1.18779 -0.00001 -0.00006 0.00006 0.00000 -1.18779 D9 0.92865 0.00000 -0.00007 0.00013 0.00006 0.92871 D10 1.18736 0.00001 -0.00001 0.00003 0.00002 1.18738 D11 -3.04560 0.00000 0.00002 0.00001 0.00003 -3.04558 D12 -0.92916 0.00001 0.00001 0.00008 0.00008 -0.92908 D13 1.18699 0.00000 0.00005 0.00072 0.00078 1.18776 D14 -3.04599 0.00000 0.00011 0.00068 0.00079 -3.04520 D15 -0.92956 0.00001 0.00013 0.00069 0.00082 -0.92874 D16 3.04474 0.00000 0.00004 0.00074 0.00078 3.04552 D17 -1.18824 0.00000 0.00010 0.00069 0.00079 -1.18745 D18 0.92819 0.00001 0.00012 0.00070 0.00082 0.92902 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001176 0.000006 NO RMS Displacement 0.000370 0.000004 NO Predicted change in Energy=-1.305863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454538 -0.219143 0.000286 2 6 0 0.331882 0.602480 -1.423970 3 1 0 -0.018140 0.094552 -2.324537 4 1 0 -0.014910 1.637465 -1.432738 5 1 0 1.419095 0.553110 -1.342456 6 6 0 0.329441 -1.864587 -0.001498 7 1 0 -0.018634 -2.389984 0.889749 8 1 0 -0.020854 -2.389128 -0.892388 9 1 0 1.416807 -1.771022 -0.002789 10 6 0 0.334963 0.600710 1.423807 11 1 0 -0.011785 1.635687 1.434513 12 1 0 -0.013132 0.091693 2.324514 13 1 0 1.421986 0.551440 1.340015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822642 0.000000 3 H 2.386137 1.091571 0.000000 4 H 2.386173 1.091574 1.782104 0.000000 5 H 2.431015 1.091382 1.800112 1.800096 0.000000 6 C 1.822667 2.847780 3.058684 3.798868 2.971662 7 H 2.386150 3.798815 4.062580 4.649119 3.963788 8 H 2.386165 3.058875 2.867006 4.062691 3.306476 9 H 2.431105 2.971587 3.306048 3.963881 2.682593 10 C 1.822603 2.847779 3.798810 3.058941 2.971501 11 H 2.386091 3.058848 4.062708 2.867254 3.306198 12 H 2.386104 3.798825 4.649055 4.062802 3.963692 13 H 2.431052 2.971623 3.963792 3.306400 2.682473 6 7 8 9 10 6 C 0.000000 7 H 1.091567 0.000000 8 H 1.091575 1.782139 0.000000 9 H 1.091384 1.800063 1.800086 0.000000 10 C 2.847669 3.058513 3.798749 2.971645 0.000000 11 H 3.798748 4.062369 4.649052 3.963884 1.091570 12 H 3.058549 2.866584 4.062388 3.306172 1.091578 13 H 2.971616 3.306071 3.963881 2.682718 1.091361 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 H 1.800061 1.800048 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 -0.000035 -0.000031 -0.521179 2 6 0 -1.644116 -0.013740 0.265479 3 1 0 -2.177022 0.872982 -0.082748 4 1 0 -2.162313 -0.909061 -0.082956 5 1 0 -1.548683 -0.013098 1.352681 6 6 0 0.810166 1.430680 0.265430 7 1 0 1.844547 1.448772 -0.082777 8 1 0 0.293872 2.327081 -0.083055 9 1 0 0.763066 1.347829 1.352645 10 6 0 0.833991 -1.416889 0.265457 11 1 0 0.332739 -2.321809 -0.082956 12 1 0 1.868522 -1.417712 -0.082807 13 1 0 0.785579 -1.334795 1.352648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075000 5.9070310 3.6665280 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 185.9423788448 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= 0.967539 -0.000016 0.000012 0.252720 Ang= -29.28 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273616 A.U. after 6 cycles NFock= 6 Conv=0.22D-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 -0.000014650 -0.000019760 -0.000002905 2 6 -0.000000786 -0.000003546 0.000016049 3 1 0.000001522 -0.000007253 -0.000006971 4 1 -0.000000161 0.000006797 0.000004825 5 1 0.000004723 0.000004609 -0.000013872 6 6 0.000001830 0.000022997 -0.000011935 7 1 -0.000005088 -0.000006434 0.000006935 8 1 -0.000000097 -0.000005343 -0.000003212 9 1 0.000004985 -0.000002699 0.000003259 10 6 -0.000007576 0.000002751 -0.000006393 11 1 -0.000000236 0.000009275 0.000005798 12 1 -0.000003107 0.000001061 0.000004544 13 1 0.000018641 -0.000002456 0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022997 RMS 0.000008459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021932 RMS 0.000006246 Search for a local minimum. Step number 47 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.78D-08 DEPred=-1.31D-08 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.98D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 ITU= -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 -1 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00460 0.00775 0.03584 0.04524 Eigenvalues --- 0.05949 0.06467 0.07329 0.07585 0.08045 Eigenvalues --- 0.09540 0.10613 0.11986 0.12480 0.14132 Eigenvalues --- 0.15019 0.15214 0.16624 0.17525 0.21388 Eigenvalues --- 0.22478 0.23885 0.26402 0.28442 0.33334 Eigenvalues --- 0.34397 0.35920 0.37109 0.37296 0.37497 Eigenvalues --- 0.39015 0.39286 0.42144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-4.29380919D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.42669 0.33599 0.04601 0.02084 0.17047 Iteration 1 RMS(Cart)= 0.00022382 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44429 0.00000 -0.00002 0.00000 -0.00002 3.44428 R2 3.44434 -0.00001 -0.00002 -0.00001 -0.00004 3.44430 R3 3.44422 0.00001 0.00007 -0.00002 0.00006 3.44428 R4 2.06277 0.00001 0.00001 0.00001 0.00003 2.06280 R5 2.06278 0.00001 0.00000 0.00001 0.00001 2.06279 R6 2.06241 0.00000 0.00001 0.00000 0.00001 2.06242 R7 2.06276 0.00001 0.00001 0.00002 0.00003 2.06280 R8 2.06278 0.00001 0.00000 0.00001 0.00001 2.06279 R9 2.06242 0.00000 0.00000 0.00001 0.00001 2.06243 R10 2.06277 0.00001 0.00001 0.00001 0.00002 2.06279 R11 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R12 2.06237 0.00002 0.00004 0.00001 0.00005 2.06243 A1 1.79323 0.00000 0.00000 -0.00001 -0.00001 1.79322 A2 1.79327 0.00000 -0.00001 0.00001 0.00000 1.79327 A3 1.79316 0.00000 0.00003 0.00000 0.00003 1.79319 A4 1.87190 0.00000 0.00000 0.00001 0.00000 1.87191 A5 1.87194 -0.00001 -0.00004 -0.00001 -0.00004 1.87190 A6 1.92951 0.00002 0.00012 0.00001 0.00013 1.92964 A7 1.90996 0.00000 0.00003 -0.00001 0.00003 1.90998 A8 1.93907 -0.00001 -0.00007 0.00000 -0.00007 1.93900 A9 1.93904 -0.00001 -0.00004 0.00000 -0.00004 1.93900 A10 1.87189 0.00000 0.00001 0.00002 0.00003 1.87192 A11 1.87191 0.00000 0.00002 -0.00002 0.00000 1.87190 A12 1.92959 0.00000 0.00005 0.00001 0.00005 1.92965 A13 1.91002 0.00000 -0.00002 -0.00001 -0.00003 1.90999 A14 1.93899 0.00000 -0.00001 0.00000 -0.00001 1.93898 A15 1.93902 0.00000 -0.00004 0.00001 -0.00003 1.93899 A16 1.87189 0.00001 0.00001 0.00002 0.00003 1.87192 A17 1.87190 0.00000 0.00001 -0.00001 0.00000 1.87190 A18 1.92962 0.00000 0.00002 0.00002 0.00004 1.92967 A19 1.91001 -0.00001 -0.00002 -0.00001 -0.00003 1.90998 A20 1.93902 0.00000 -0.00002 -0.00001 -0.00002 1.93899 A21 1.93898 0.00000 -0.00001 -0.00001 -0.00002 1.93897 D1 1.18747 0.00000 0.00005 0.00008 0.00012 1.18759 D2 -3.04553 0.00000 0.00006 0.00007 0.00013 -3.04540 D3 -0.92904 0.00000 0.00006 0.00007 0.00013 -0.92891 D4 3.04517 0.00000 0.00008 0.00007 0.00015 3.04532 D5 -1.18783 0.00000 0.00010 0.00006 0.00016 -1.18767 D6 0.92866 0.00000 0.00010 0.00006 0.00016 0.92882 D7 3.04516 0.00000 0.00006 0.00021 0.00027 3.04544 D8 -1.18779 0.00000 0.00006 0.00019 0.00025 -1.18754 D9 0.92871 0.00000 0.00005 0.00020 0.00024 0.92895 D10 1.18738 0.00000 0.00006 0.00021 0.00027 1.18764 D11 -3.04558 0.00000 0.00005 0.00019 0.00024 -3.04533 D12 -0.92908 0.00000 0.00004 0.00019 0.00023 -0.92884 D13 1.18776 0.00000 -0.00055 0.00017 -0.00038 1.18738 D14 -3.04520 0.00000 -0.00056 0.00016 -0.00040 -3.04561 D15 -0.92874 0.00000 -0.00055 0.00015 -0.00040 -0.92913 D16 3.04552 0.00000 -0.00054 0.00015 -0.00038 3.04513 D17 -1.18745 0.00000 -0.00055 0.00014 -0.00041 -1.18786 D18 0.92902 0.00000 -0.00054 0.00014 -0.00040 0.92862 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000528 0.000006 NO RMS Displacement 0.000224 0.000004 NO Predicted change in Energy=-6.561317D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454529 -0.219196 0.000319 2 6 0 0.331799 0.602450 -1.423962 3 1 0 -0.018341 0.094587 -2.324537 4 1 0 -0.014952 1.637458 -1.432598 5 1 0 1.419034 0.553074 -1.342680 6 6 0 0.329510 -1.864590 -0.001511 7 1 0 -0.018712 -2.390146 0.889606 8 1 0 -0.020604 -2.389044 -0.892532 9 1 0 1.416885 -1.771036 -0.002601 10 6 0 0.334973 0.600734 1.423834 11 1 0 -0.011514 1.635813 1.434331 12 1 0 -0.013395 0.091972 2.324586 13 1 0 1.422029 0.551196 1.340256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822633 0.000000 3 H 2.386142 1.091585 0.000000 4 H 2.386136 1.091582 1.782138 0.000000 5 H 2.431108 1.091386 1.800083 1.800080 0.000000 6 C 1.822647 2.847746 3.058729 3.798816 2.971683 7 H 2.386167 3.798827 4.062587 4.649112 3.963933 8 H 2.386150 3.058699 2.866891 4.062563 3.306244 9 H 2.431132 2.971719 3.306328 3.963947 2.682779 10 C 1.822634 2.847798 3.798855 3.058831 2.971710 11 H 2.386150 3.058683 4.062574 2.866932 3.306143 12 H 2.386135 3.798862 4.649126 4.062629 3.964002 13 H 2.431132 2.971889 3.964071 3.306599 2.682938 6 7 8 9 10 6 C 0.000000 7 H 1.091585 0.000000 8 H 1.091582 1.782140 0.000000 9 H 1.091392 1.800075 1.800079 0.000000 10 C 2.847712 3.058734 3.798784 2.971623 0.000000 11 H 3.798784 4.062649 4.649069 3.963800 1.091582 12 H 3.058831 2.867072 4.062676 3.306402 1.091583 13 H 2.971524 3.306102 3.963778 2.682545 1.091389 11 12 13 11 H 0.000000 12 H 1.782133 0.000000 13 H 1.800080 1.800065 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 -0.000017 -0.000028 -0.521173 2 6 0 -1.552686 -0.540772 0.265468 3 1 0 -2.342068 0.127880 -0.082870 4 1 0 -1.755937 -1.555114 -0.082888 5 1 0 -1.462696 -0.509444 1.352687 6 6 0 0.308005 1.615031 0.265434 7 1 0 1.281724 1.964382 -0.082966 8 1 0 -0.468876 2.298182 -0.082863 9 1 0 0.290233 1.521453 1.352662 10 6 0 1.244703 -1.074218 0.265453 11 1 0 1.060232 -2.092225 -0.082660 12 1 0 2.224729 -0.743171 -0.083131 13 1 0 1.172801 -1.011751 1.352677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073642 5.9070524 3.6664778 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 185.9412989322 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= 0.986680 0.000005 -0.000009 -0.162671 Ang= 18.72 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273333 A.U. after 5 cycles NFock= 5 Conv=0.94D-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 -0.000002249 0.000018977 -0.000013995 2 6 0.000002875 -0.000007347 0.000007031 3 1 0.000000382 -0.000001604 0.000001601 4 1 0.000000879 0.000001216 0.000000088 5 1 -0.000004827 -0.000000124 -0.000000371 6 6 -0.000000088 -0.000008163 0.000004243 7 1 -0.000000791 0.000002802 0.000000336 8 1 -0.000000217 -0.000001143 -0.000001256 9 1 0.000002486 -0.000002449 0.000000231 10 6 0.000001950 0.000002085 0.000001092 11 1 0.000000181 0.000002238 -0.000001067 12 1 -0.000001510 -0.000001097 0.000000574 13 1 0.000000932 -0.000005393 0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018977 RMS 0.000004706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012750 RMS 0.000003456 Search for a local minimum. Step number 48 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 2.83D-07 DEPred=-6.56D-09 R=-4.31D+01 Trust test=-4.31D+01 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 ITU= -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 0 ITU= -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00039 0.00360 0.00615 0.01414 Eigenvalues --- 0.03517 0.03645 0.06239 0.06930 0.07519 Eigenvalues --- 0.07767 0.07966 0.09260 0.09819 0.12797 Eigenvalues --- 0.14380 0.14853 0.16029 0.16615 0.18401 Eigenvalues --- 0.20327 0.23154 0.24971 0.30938 0.33869 Eigenvalues --- 0.34855 0.35144 0.36965 0.37146 0.37402 Eigenvalues --- 0.37570 0.40903 0.48020 Eigenvalue 1 is 2.26D-05 Eigenvector: D16 D17 A12 A1 D18 1 -0.40152 -0.35388 -0.29165 -0.29080 -0.26013 A20 D8 A10 A6 R2 1 -0.24135 0.21955 0.19562 -0.18278 0.16063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.36548320D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.48994 0.19223 0.18141 0.10393 0.03248 Iteration 1 RMS(Cart)= 0.00013850 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 -0.00001 -0.00003 0.00001 -0.00002 3.44426 R2 3.44430 0.00001 0.00002 0.00003 0.00005 3.44435 R3 3.44428 0.00000 0.00000 0.00001 0.00000 3.44428 R4 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R5 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R6 2.06242 -0.00001 0.00000 -0.00001 -0.00001 2.06241 R7 2.06280 0.00000 -0.00001 0.00000 0.00000 2.06279 R8 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R9 2.06243 0.00000 0.00000 0.00001 0.00001 2.06245 R10 2.06279 0.00000 0.00000 0.00003 0.00003 2.06282 R11 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R12 2.06243 0.00000 0.00000 -0.00001 -0.00001 2.06242 A1 1.79322 0.00000 0.00000 0.00000 0.00000 1.79322 A2 1.79327 0.00001 0.00001 -0.00003 -0.00002 1.79326 A3 1.79319 -0.00001 -0.00001 0.00003 0.00002 1.79321 A4 1.87191 0.00000 -0.00003 -0.00001 -0.00004 1.87186 A5 1.87190 0.00000 0.00002 0.00002 0.00004 1.87194 A6 1.92964 0.00000 0.00002 0.00000 0.00003 1.92967 A7 1.90998 0.00000 -0.00001 0.00000 -0.00001 1.90997 A8 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A9 1.93900 0.00000 -0.00001 0.00000 -0.00001 1.93899 A10 1.87192 0.00000 -0.00001 -0.00003 -0.00004 1.87188 A11 1.87190 0.00000 0.00002 -0.00001 0.00001 1.87191 A12 1.92965 0.00000 0.00000 0.00000 0.00000 1.92964 A13 1.90999 0.00000 -0.00001 0.00003 0.00002 1.91001 A14 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A15 1.93899 0.00000 -0.00001 0.00001 0.00001 1.93899 A16 1.87192 0.00000 -0.00001 0.00003 0.00002 1.87193 A17 1.87190 0.00000 -0.00001 0.00001 0.00000 1.87190 A18 1.92967 0.00000 0.00001 -0.00005 -0.00005 1.92962 A19 1.90998 0.00000 -0.00001 0.00000 -0.00001 1.90997 A20 1.93899 0.00000 0.00001 -0.00001 0.00001 1.93900 A21 1.93897 0.00000 0.00001 0.00002 0.00003 1.93900 D1 1.18759 0.00000 -0.00007 -0.00007 -0.00014 1.18745 D2 -3.04540 0.00000 -0.00009 -0.00007 -0.00016 -3.04555 D3 -0.92891 0.00000 -0.00007 -0.00005 -0.00012 -0.92903 D4 3.04532 0.00000 -0.00008 -0.00005 -0.00012 3.04519 D5 -1.18767 0.00000 -0.00009 -0.00004 -0.00014 -1.18781 D6 0.92882 0.00000 -0.00007 -0.00003 -0.00010 0.92872 D7 3.04544 0.00000 -0.00014 -0.00007 -0.00020 3.04523 D8 -1.18754 0.00000 -0.00014 -0.00005 -0.00019 -1.18773 D9 0.92895 0.00000 -0.00013 -0.00005 -0.00018 0.92877 D10 1.18764 0.00000 -0.00015 -0.00004 -0.00019 1.18745 D11 -3.04533 0.00000 -0.00015 -0.00003 -0.00018 -3.04551 D12 -0.92884 0.00000 -0.00014 -0.00003 -0.00017 -0.92901 D13 1.18738 0.00000 -0.00011 -0.00008 -0.00019 1.18719 D14 -3.04561 0.00000 -0.00014 -0.00006 -0.00019 -3.04580 D15 -0.92913 0.00000 -0.00013 -0.00006 -0.00018 -0.92932 D16 3.04513 0.00000 -0.00011 -0.00008 -0.00019 3.04494 D17 -1.18786 0.00000 -0.00013 -0.00006 -0.00019 -1.18805 D18 0.92862 0.00000 -0.00013 -0.00006 -0.00018 0.92844 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-1.900763D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454527 -0.219204 0.000323 2 6 0 0.331805 0.602481 -1.423920 3 1 0 -0.018241 0.094519 -2.324482 4 1 0 -0.015049 1.637458 -1.432657 5 1 0 1.419038 0.553226 -1.342599 6 6 0 0.329524 -1.864620 -0.001553 7 1 0 -0.018562 -2.390089 0.889667 8 1 0 -0.020736 -2.389131 -0.892488 9 1 0 1.416906 -1.771060 -0.002820 10 6 0 0.334959 0.600726 1.423850 11 1 0 -0.011382 1.635871 1.434254 12 1 0 -0.013559 0.092078 2.324612 13 1 0 1.422006 0.551017 1.340322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822623 0.000000 3 H 2.386103 1.091590 0.000000 4 H 2.386161 1.091587 1.782140 0.000000 5 H 2.431118 1.091382 1.800077 1.800077 0.000000 6 C 1.822672 2.847758 3.058622 3.798861 2.971771 7 H 2.386156 3.798805 4.062515 4.649122 3.963938 8 H 2.386184 3.058832 2.866903 4.062664 3.306511 9 H 2.431158 2.971644 3.306077 3.963953 2.682781 10 C 1.822636 2.847772 3.798813 3.058913 2.971652 11 H 2.386176 3.058567 4.062500 2.866913 3.305924 12 H 2.386141 3.798853 4.649096 4.062668 3.964016 13 H 2.431093 2.971905 3.964024 3.306795 2.682923 6 7 8 9 10 6 C 0.000000 7 H 1.091583 0.000000 8 H 1.091587 1.782157 0.000000 9 H 1.091400 1.800083 1.800093 0.000000 10 C 2.847759 3.058644 3.798840 2.971761 0.000000 11 H 3.798842 4.062633 4.649136 3.963883 1.091598 12 H 3.058989 2.867097 4.062781 3.306728 1.091586 13 H 2.971439 3.305818 3.963764 2.682555 1.091384 11 12 13 11 H 0.000000 12 H 1.782145 0.000000 13 H 1.800093 1.800083 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 -0.000004 -0.000030 -0.521173 2 6 0 -1.404411 -0.854899 0.265463 3 1 0 -2.316623 -0.366889 -0.082793 4 1 0 -1.390149 -1.889278 -0.082988 5 1 0 -1.322978 -0.805479 1.352680 6 6 0 -0.038172 1.643724 0.265435 7 1 0 0.840543 2.189735 -0.082825 8 1 0 -0.941136 2.148497 -0.083022 9 1 0 -0.036080 1.548498 1.352670 10 6 0 1.442594 -0.788778 0.265458 11 1 0 1.475995 -1.822893 -0.082502 12 1 0 2.331229 -0.259367 -0.083270 13 1 0 1.359209 -0.742630 1.352673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072117 5.9071397 3.6664520 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 185.9407545593 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= 0.994406 0.000002 0.000004 -0.105627 Ang= 12.13 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273838 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 -0.000000498 -0.000008681 0.000003599 2 6 -0.000001892 -0.000002954 -0.000006623 3 1 0.000002170 0.000003898 0.000000766 4 1 -0.000000610 -0.000001759 0.000001389 5 1 0.000002306 0.000004755 0.000002562 6 6 -0.000000448 0.000007175 -0.000003315 7 1 -0.000001317 -0.000001132 -0.000000266 8 1 -0.000000636 0.000001481 0.000002133 9 1 -0.000007466 0.000000220 0.000001727 10 6 -0.000002087 0.000001544 0.000001250 11 1 0.000001759 -0.000009419 -0.000001469 12 1 0.000002020 0.000000196 -0.000000865 13 1 0.000006699 0.000004676 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009419 RMS 0.000003621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010815 RMS 0.000003792 Search for a local minimum. Step number 49 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -5.05D-07 DEPred=-1.90D-09 R= 2.66D+02 Trust test= 2.66D+02 RLast= 7.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 ITU= 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00068 0.00330 0.00606 0.02683 Eigenvalues --- 0.03430 0.05025 0.06756 0.07460 0.07651 Eigenvalues --- 0.07951 0.08502 0.09669 0.11583 0.13091 Eigenvalues --- 0.14239 0.15225 0.16387 0.17697 0.19033 Eigenvalues --- 0.22238 0.24294 0.25239 0.30478 0.32799 Eigenvalues --- 0.35892 0.36361 0.36822 0.37216 0.37385 Eigenvalues --- 0.39447 0.40855 0.50358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.59501306D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.10742 0.45358 0.14060 0.33911 0.17412 Iteration 1 RMS(Cart)= 0.00009893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44426 0.00000 -0.00002 0.00002 -0.00001 3.44425 R2 3.44435 -0.00001 -0.00003 0.00000 -0.00003 3.44432 R3 3.44428 0.00000 0.00001 0.00003 0.00004 3.44433 R4 2.06281 0.00000 -0.00001 -0.00003 -0.00003 2.06277 R5 2.06280 0.00000 0.00000 0.00001 0.00000 2.06280 R6 2.06241 0.00000 0.00001 0.00000 0.00002 2.06243 R7 2.06279 0.00000 0.00000 -0.00003 -0.00003 2.06277 R8 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R9 2.06245 -0.00001 -0.00001 0.00000 -0.00001 2.06243 R10 2.06282 -0.00001 -0.00003 -0.00002 -0.00005 2.06277 R11 2.06280 0.00000 0.00000 0.00002 0.00002 2.06282 R12 2.06242 0.00001 0.00002 -0.00005 -0.00003 2.06238 A1 1.79322 0.00001 -0.00001 0.00008 0.00007 1.79329 A2 1.79326 -0.00001 0.00002 -0.00004 -0.00002 1.79324 A3 1.79321 0.00000 -0.00004 -0.00003 -0.00007 1.79314 A4 1.87186 0.00001 0.00002 0.00002 0.00004 1.87191 A5 1.87194 0.00000 -0.00002 -0.00003 -0.00005 1.87188 A6 1.92967 0.00000 0.00001 0.00009 0.00011 1.92977 A7 1.90997 0.00000 0.00000 -0.00004 -0.00004 1.90993 A8 1.93899 0.00000 0.00000 -0.00004 -0.00004 1.93895 A9 1.93899 0.00000 -0.00001 0.00000 -0.00001 1.93898 A10 1.87188 0.00000 0.00004 -0.00006 -0.00001 1.87186 A11 1.87191 0.00000 0.00002 0.00002 0.00005 1.87196 A12 1.92964 0.00000 -0.00001 0.00000 0.00000 1.92964 A13 1.91001 0.00000 -0.00004 -0.00002 -0.00006 1.90995 A14 1.93898 0.00000 0.00000 0.00006 0.00007 1.93905 A15 1.93899 0.00000 -0.00002 -0.00001 -0.00003 1.93896 A16 1.87193 -0.00001 -0.00003 0.00000 -0.00003 1.87190 A17 1.87190 0.00000 0.00000 -0.00009 -0.00009 1.87181 A18 1.92962 0.00000 0.00006 -0.00015 -0.00008 1.92953 A19 1.90997 0.00000 -0.00001 0.00004 0.00004 1.91001 A20 1.93900 0.00000 0.00000 0.00013 0.00013 1.93913 A21 1.93900 0.00000 -0.00003 0.00005 0.00003 1.93902 D1 1.18745 0.00000 0.00007 0.00001 0.00008 1.18752 D2 -3.04555 0.00000 0.00006 -0.00004 0.00002 -3.04553 D3 -0.92903 0.00000 0.00004 -0.00001 0.00003 -0.92900 D4 3.04519 0.00000 0.00003 -0.00001 0.00002 3.04521 D5 -1.18781 0.00000 0.00002 -0.00006 -0.00004 -1.18785 D6 0.92872 0.00000 0.00000 -0.00003 -0.00003 0.92869 D7 3.04523 0.00000 -0.00004 0.00010 0.00005 3.04529 D8 -1.18773 0.00000 -0.00005 0.00006 0.00000 -1.18773 D9 0.92877 0.00000 -0.00007 0.00006 -0.00002 0.92875 D10 1.18745 0.00000 -0.00005 0.00012 0.00007 1.18752 D11 -3.04551 0.00000 -0.00006 0.00008 0.00002 -3.04549 D12 -0.92901 0.00000 -0.00008 0.00008 0.00000 -0.92901 D13 1.18719 0.00000 0.00005 0.00000 0.00004 1.18723 D14 -3.04580 0.00000 0.00002 0.00000 0.00002 -3.04578 D15 -0.92932 0.00000 0.00003 -0.00008 -0.00005 -0.92937 D16 3.04494 0.00000 0.00003 0.00006 0.00009 3.04503 D17 -1.18805 0.00000 0.00000 0.00006 0.00007 -1.18798 D18 0.92844 0.00001 0.00001 -0.00002 -0.00001 0.92843 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-1.567913D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454525 -0.219203 0.000283 2 6 0 0.331809 0.602512 -1.423938 3 1 0 -0.018222 0.094624 -2.324525 4 1 0 -0.015105 1.637471 -1.432623 5 1 0 1.419060 0.553331 -1.342703 6 6 0 0.329522 -1.864604 -0.001470 7 1 0 -0.018656 -2.390028 0.889722 8 1 0 -0.020667 -2.389202 -0.892389 9 1 0 1.416895 -1.771040 -0.002703 10 6 0 0.334995 0.600713 1.423828 11 1 0 -0.011383 1.635819 1.434249 12 1 0 -0.013556 0.091974 2.324542 13 1 0 1.422014 0.550906 1.340235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822619 0.000000 3 H 2.386122 1.091572 0.000000 4 H 2.386115 1.091588 1.782098 0.000000 5 H 2.431201 1.091390 1.800046 1.800075 0.000000 6 C 1.822656 2.847820 3.058772 3.798880 2.971937 7 H 2.386120 3.798835 4.062621 4.649091 3.964103 8 H 2.386208 3.058944 2.867127 4.062755 3.306675 9 H 2.431135 2.971711 3.306225 3.963993 2.682966 10 C 1.822659 2.847769 3.798821 3.058880 2.971723 11 H 2.386156 3.058551 4.062476 2.866875 3.305965 12 H 2.386099 3.798819 4.649071 4.062616 3.964079 13 H 2.431036 2.971845 3.963955 3.306762 2.682941 6 7 8 9 10 6 C 0.000000 7 H 1.091569 0.000000 8 H 1.091592 1.782112 0.000000 9 H 1.091392 1.800105 1.800070 0.000000 10 C 2.847682 3.058574 3.798809 2.971652 0.000000 11 H 3.798745 4.062513 4.649099 3.963773 1.091572 12 H 3.058796 2.866892 4.062626 3.306521 1.091599 13 H 2.971262 3.305690 3.963607 2.682339 1.091366 11 12 13 11 H 0.000000 12 H 1.782157 0.000000 13 H 1.800139 1.800095 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 -0.000047 0.000013 -0.521175 2 6 0 -1.612559 0.320838 0.265474 3 1 0 -1.954067 1.297383 -0.082750 4 1 0 -2.301935 -0.450434 -0.083045 5 1 0 -1.519269 0.302107 1.352709 6 6 0 1.084202 1.236019 0.265441 7 1 0 2.100609 1.043439 -0.082917 8 1 0 0.760986 2.218741 -0.082927 9 1 0 1.021336 1.164446 1.352668 10 6 0 0.528439 -1.556904 0.265462 11 1 0 -0.146678 -2.340894 -0.082543 12 1 0 1.540990 -1.768303 -0.083306 13 1 0 0.498290 -1.466402 1.352651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074749 5.9069002 3.6664749 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 185.9411199340 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= 0.931743 -0.000006 -0.000007 0.363119 Ang= -42.58 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273539 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 0.000002606 -0.000004319 0.000040446 2 6 0.000001063 0.000009937 -0.000018904 3 1 -0.000003729 -0.000007762 -0.000005804 4 1 0.000001772 -0.000000357 0.000002178 5 1 0.000003133 -0.000003093 0.000004634 6 6 -0.000001493 0.000004000 -0.000018962 7 1 0.000002205 -0.000004039 0.000010897 8 1 -0.000000770 0.000005969 0.000001882 9 1 -0.000001075 -0.000000656 -0.000003111 10 6 -0.000024626 -0.000026342 -0.000013775 11 1 0.000005281 0.000007410 -0.000000129 12 1 0.000008723 0.000008751 -0.000004305 13 1 0.000006908 0.000010501 0.000004952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040446 RMS 0.000011060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018429 RMS 0.000007537 Search for a local minimum. Step number 50 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 2.99D-07 DEPred=-1.57D-09 R=-1.91D+02 Trust test=-1.91D+02 RLast= 3.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 0 ITU= -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 0 ITU= -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00461 0.00552 0.01871 0.03357 Eigenvalues --- 0.04954 0.05748 0.06838 0.06862 0.07300 Eigenvalues --- 0.08129 0.08523 0.10279 0.11487 0.12715 Eigenvalues --- 0.14382 0.14586 0.15564 0.17209 0.18753 Eigenvalues --- 0.20134 0.24038 0.26167 0.27964 0.31482 Eigenvalues --- 0.34035 0.35549 0.36587 0.37079 0.37234 Eigenvalues --- 0.37960 0.39415 0.41987 Eigenvalue 1 is 5.51D-05 Eigenvector: D5 D6 D4 D7 D8 1 -0.30989 -0.30432 -0.26887 -0.26559 -0.25926 D2 D3 D9 D10 D1 1 -0.25729 -0.25172 -0.23551 -0.22208 -0.21628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-5.90944254D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04795 0.04602 0.22273 0.32194 0.36136 Iteration 1 RMS(Cart)= 0.00015105 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44425 0.00002 0.00001 0.00009 0.00010 3.44435 R2 3.44432 -0.00001 0.00000 0.00002 0.00001 3.44434 R3 3.44433 -0.00001 -0.00005 -0.00004 -0.00009 3.44423 R4 2.06277 0.00001 0.00002 0.00003 0.00005 2.06282 R5 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06280 R6 2.06243 0.00001 -0.00001 0.00002 0.00001 2.06243 R7 2.06277 0.00001 0.00002 0.00002 0.00004 2.06281 R8 2.06281 0.00000 -0.00002 0.00000 -0.00002 2.06279 R9 2.06243 0.00000 0.00000 0.00003 0.00003 2.06247 R10 2.06277 0.00001 0.00001 0.00003 0.00005 2.06282 R11 2.06282 -0.00001 -0.00003 0.00001 -0.00002 2.06281 R12 2.06238 0.00000 0.00003 -0.00001 0.00002 2.06240 A1 1.79329 -0.00002 -0.00006 0.00002 -0.00005 1.79324 A2 1.79324 0.00000 0.00004 -0.00005 -0.00001 1.79323 A3 1.79314 0.00002 0.00004 -0.00003 0.00001 1.79315 A4 1.87191 0.00000 -0.00001 0.00004 0.00003 1.87194 A5 1.87188 0.00000 0.00003 -0.00004 -0.00001 1.87188 A6 1.92977 -0.00001 -0.00015 0.00004 -0.00012 1.92966 A7 1.90993 0.00000 0.00004 -0.00002 0.00002 1.90995 A8 1.93895 0.00000 0.00006 -0.00001 0.00004 1.93899 A9 1.93898 0.00000 0.00003 0.00000 0.00003 1.93901 A10 1.87186 0.00000 0.00004 -0.00005 0.00000 1.87186 A11 1.87196 -0.00001 -0.00005 -0.00005 -0.00011 1.87185 A12 1.92964 0.00000 -0.00001 0.00005 0.00005 1.92969 A13 1.90995 0.00000 0.00005 0.00004 0.00009 1.91004 A14 1.93905 0.00000 -0.00006 -0.00002 -0.00008 1.93897 A15 1.93896 0.00000 0.00002 0.00003 0.00005 1.93901 A16 1.87190 0.00000 0.00001 0.00004 0.00005 1.87195 A17 1.87181 0.00001 0.00007 0.00001 0.00009 1.87190 A18 1.92953 0.00001 0.00011 -0.00004 0.00007 1.92960 A19 1.91001 0.00000 -0.00001 0.00000 -0.00001 1.91000 A20 1.93913 -0.00001 -0.00012 -0.00002 -0.00014 1.93899 A21 1.93902 -0.00001 -0.00005 0.00001 -0.00005 1.93898 D1 1.18752 -0.00001 -0.00003 -0.00022 -0.00025 1.18728 D2 -3.04553 0.00000 0.00003 -0.00025 -0.00021 -3.04575 D3 -0.92900 -0.00001 0.00000 -0.00025 -0.00025 -0.92925 D4 3.04521 0.00000 0.00000 -0.00026 -0.00025 3.04496 D5 -1.18785 0.00001 0.00006 -0.00029 -0.00022 -1.18807 D6 0.92869 0.00001 0.00003 -0.00029 -0.00026 0.92843 D7 3.04529 0.00000 -0.00005 -0.00017 -0.00022 3.04507 D8 -1.18773 0.00000 0.00000 -0.00017 -0.00017 -1.18790 D9 0.92875 0.00000 -0.00001 -0.00014 -0.00015 0.92861 D10 1.18752 0.00000 -0.00008 -0.00012 -0.00020 1.18732 D11 -3.04549 0.00000 -0.00003 -0.00012 -0.00015 -3.04564 D12 -0.92901 0.00000 -0.00004 -0.00009 -0.00013 -0.92914 D13 1.18723 0.00001 0.00012 -0.00017 -0.00005 1.18718 D14 -3.04578 0.00001 0.00015 -0.00013 0.00001 -3.04577 D15 -0.92937 0.00001 0.00019 -0.00014 0.00005 -0.92932 D16 3.04503 -0.00001 0.00007 -0.00017 -0.00010 3.04493 D17 -1.18798 -0.00001 0.00010 -0.00014 -0.00004 -1.18802 D18 0.92843 0.00000 0.00015 -0.00014 0.00000 0.92843 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-8.247592D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454561 -0.219204 0.000309 2 6 0 0.331825 0.602520 -1.423943 3 1 0 -0.018001 0.094491 -2.324562 4 1 0 -0.015242 1.637428 -1.432747 5 1 0 1.419067 0.553473 -1.342461 6 6 0 0.329497 -1.864608 -0.001512 7 1 0 -0.018504 -2.389992 0.889802 8 1 0 -0.020897 -2.389143 -0.892377 9 1 0 1.416892 -1.771090 -0.002902 10 6 0 0.334964 0.600666 1.423816 11 1 0 -0.011325 1.635828 1.434254 12 1 0 -0.013533 0.091992 2.324576 13 1 0 1.421999 0.550911 1.340257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822671 0.000000 3 H 2.386214 1.091598 0.000000 4 H 2.386154 1.091589 1.782132 0.000000 5 H 2.431160 1.091393 1.800098 1.800098 0.000000 6 C 1.822664 2.847813 3.058657 3.798886 2.971939 7 H 2.386139 3.798852 4.062609 4.649124 3.964037 8 H 2.386124 3.058925 2.866984 4.062671 3.306819 9 H 2.431192 2.971659 3.305967 3.964021 2.682912 10 C 1.822610 2.847761 3.798833 3.058998 2.971497 11 H 2.386168 3.058556 4.062568 2.867004 3.305700 12 H 2.386119 3.798856 4.649141 4.062740 3.963896 13 H 2.431052 2.971859 3.963940 3.306922 2.682721 6 7 8 9 10 6 C 0.000000 7 H 1.091592 0.000000 8 H 1.091583 1.782181 0.000000 9 H 1.091410 1.800089 1.800109 0.000000 10 C 2.847660 3.058455 3.798730 2.971754 0.000000 11 H 3.798767 4.062475 4.649053 3.963875 1.091597 12 H 3.058863 2.866853 4.062619 3.306712 1.091590 13 H 2.971302 3.305581 3.963650 2.682497 1.091376 11 12 13 11 H 0.000000 12 H 1.782164 0.000000 13 H 1.800082 1.800067 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 -0.000022 -0.000009 -0.521194 2 6 0 -1.629603 0.218490 0.265478 3 1 0 -2.031953 1.171683 -0.082550 4 1 0 -2.269019 -0.594611 -0.083206 5 1 0 -1.535223 0.205425 1.352704 6 6 0 1.004049 1.301965 0.265451 7 1 0 2.030655 1.173765 -0.082712 8 1 0 0.619505 2.262262 -0.083130 9 1 0 0.945706 1.226703 1.352698 10 6 0 0.625589 -1.520434 0.265461 11 1 0 0.001247 -2.345497 -0.082466 12 1 0 1.649460 -1.667632 -0.083235 13 1 0 0.589768 -1.432075 1.352665 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9074552 5.9068730 3.6664975 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 185.9406760797 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= 0.999502 0.000002 0.000008 -0.031554 Ang= 3.62 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274324 A.U. after 5 cycles NFock= 5 Conv=0.66D-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 0.000009415 -0.000010274 -0.000025639 2 6 -0.000005469 -0.000000057 0.000008922 3 1 0.000002913 0.000000905 0.000010369 4 1 0.000004597 -0.000002291 0.000002040 5 1 -0.000002398 0.000000257 -0.000001175 6 6 0.000002229 0.000005772 0.000001278 7 1 0.000000298 -0.000001203 -0.000007704 8 1 0.000003014 -0.000005476 0.000003276 9 1 -0.000018887 0.000001624 -0.000004428 10 6 -0.000007283 0.000009089 0.000015333 11 1 0.000001176 -0.000007984 0.000002770 12 1 0.000001549 0.000002478 -0.000003165 13 1 0.000008848 0.000007160 -0.000001876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025639 RMS 0.000007579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018539 RMS 0.000006506 Search for a local minimum. Step number 51 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -7.86D-07 DEPred=-8.25D-09 R= 9.53D+01 Trust test= 9.53D+01 RLast= 8.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 1 ITU= 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00312 0.00669 0.01501 0.03142 Eigenvalues --- 0.04385 0.05830 0.07154 0.07415 0.07819 Eigenvalues --- 0.08771 0.09296 0.10758 0.11647 0.12663 Eigenvalues --- 0.13290 0.15014 0.17495 0.17511 0.18421 Eigenvalues --- 0.19347 0.23725 0.26689 0.27411 0.31317 Eigenvalues --- 0.35224 0.36364 0.36885 0.37099 0.37608 Eigenvalues --- 0.38313 0.40220 0.47445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-4.85220223D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01197 0.03761 0.38933 0.42302 0.13807 Iteration 1 RMS(Cart)= 0.00015019 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44435 -0.00002 -0.00008 -0.00002 -0.00010 3.44425 R2 3.44434 -0.00001 -0.00001 0.00000 -0.00001 3.44432 R3 3.44423 0.00002 0.00004 -0.00001 0.00003 3.44427 R4 2.06282 -0.00001 -0.00003 -0.00001 -0.00003 2.06279 R5 2.06280 0.00000 -0.00001 0.00000 -0.00001 2.06279 R6 2.06243 0.00000 -0.00002 0.00000 -0.00001 2.06242 R7 2.06281 -0.00001 -0.00002 0.00000 -0.00002 2.06279 R8 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06279 R9 2.06247 -0.00002 -0.00003 -0.00002 -0.00005 2.06242 R10 2.06282 -0.00001 -0.00002 -0.00002 -0.00004 2.06278 R11 2.06281 0.00000 -0.00001 -0.00001 -0.00002 2.06279 R12 2.06240 0.00001 0.00001 0.00003 0.00004 2.06245 A1 1.79324 0.00000 -0.00002 -0.00003 -0.00004 1.79320 A2 1.79323 -0.00001 0.00003 0.00001 0.00004 1.79327 A3 1.79315 0.00001 0.00004 0.00000 0.00004 1.79319 A4 1.87194 -0.00001 -0.00005 0.00000 -0.00006 1.87188 A5 1.87188 0.00000 0.00005 0.00000 0.00004 1.87192 A6 1.92966 0.00000 -0.00002 0.00003 0.00001 1.92967 A7 1.90995 0.00000 0.00003 0.00003 0.00006 1.91001 A8 1.93899 0.00000 0.00001 -0.00004 -0.00003 1.93897 A9 1.93901 0.00000 -0.00001 -0.00002 -0.00002 1.93898 A10 1.87186 0.00000 0.00004 0.00003 0.00007 1.87193 A11 1.87185 0.00001 0.00006 0.00000 0.00006 1.87191 A12 1.92969 -0.00001 -0.00005 0.00002 -0.00003 1.92966 A13 1.91004 -0.00001 -0.00004 -0.00002 -0.00006 1.90998 A14 1.93897 0.00000 0.00002 0.00000 0.00002 1.93898 A15 1.93901 0.00000 -0.00002 -0.00004 -0.00005 1.93896 A16 1.87195 0.00000 -0.00003 -0.00002 -0.00005 1.87190 A17 1.87190 0.00000 0.00000 -0.00002 -0.00002 1.87188 A18 1.92960 0.00000 0.00003 0.00002 0.00005 1.92966 A19 1.91000 0.00000 -0.00002 0.00000 -0.00002 1.90998 A20 1.93899 0.00000 0.00001 0.00002 0.00003 1.93903 A21 1.93898 0.00000 0.00001 -0.00001 0.00000 1.93898 D1 1.18728 -0.00001 0.00023 -0.00014 0.00009 1.18737 D2 -3.04575 0.00000 0.00026 -0.00011 0.00015 -3.04560 D3 -0.92925 0.00000 0.00027 -0.00011 0.00015 -0.92909 D4 3.04496 0.00000 0.00028 -0.00015 0.00014 3.04509 D5 -1.18807 0.00001 0.00031 -0.00011 0.00020 -1.18787 D6 0.92843 0.00001 0.00032 -0.00012 0.00020 0.92863 D7 3.04507 0.00000 0.00024 -0.00003 0.00021 3.04528 D8 -1.18790 0.00000 0.00024 -0.00003 0.00021 -1.18769 D9 0.92861 0.00000 0.00023 -0.00006 0.00017 0.92877 D10 1.18732 0.00000 0.00020 -0.00003 0.00017 1.18749 D11 -3.04564 0.00000 0.00020 -0.00004 0.00016 -3.04548 D12 -0.92914 0.00000 0.00019 -0.00007 0.00012 -0.92902 D13 1.18718 0.00000 0.00017 0.00001 0.00018 1.18736 D14 -3.04577 0.00000 0.00013 -0.00001 0.00012 -3.04564 D15 -0.92932 0.00001 0.00016 -0.00002 0.00014 -0.92918 D16 3.04493 0.00000 0.00017 -0.00001 0.00016 3.04509 D17 -1.18802 0.00000 0.00014 -0.00003 0.00010 -1.18791 D18 0.92843 0.00001 0.00016 -0.00004 0.00012 0.92855 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-3.614100D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454537 -0.219165 0.000328 2 6 0 0.331813 0.602463 -1.423933 3 1 0 -0.018167 0.094453 -2.324482 4 1 0 -0.015062 1.637427 -1.432700 5 1 0 1.419049 0.553242 -1.342578 6 6 0 0.329489 -1.864578 -0.001536 7 1 0 -0.018604 -2.390096 0.889652 8 1 0 -0.020752 -2.389075 -0.892479 9 1 0 1.416858 -1.771050 -0.002809 10 6 0 0.334977 0.600731 1.423849 11 1 0 -0.011474 1.635818 1.434327 12 1 0 -0.013449 0.091982 2.324584 13 1 0 1.422042 0.551120 1.340287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822620 0.000000 3 H 2.386109 1.091580 0.000000 4 H 2.386136 1.091581 1.782148 0.000000 5 H 2.431119 1.091387 1.800059 1.800071 0.000000 6 C 1.822658 2.847720 3.058553 3.798814 2.971765 7 H 2.386184 3.798800 4.062467 4.649116 3.963955 8 H 2.386165 3.058765 2.866802 4.062584 3.306485 9 H 2.431147 2.971613 3.305990 3.963926 2.682783 10 C 1.822628 2.847784 3.798817 3.058944 2.971630 11 H 2.386131 3.058647 4.062572 2.867030 3.305990 12 H 2.386113 3.798839 4.649068 4.062707 3.963948 13 H 2.431127 2.971893 3.963997 3.306780 2.682868 6 7 8 9 10 6 C 0.000000 7 H 1.091583 0.000000 8 H 1.091579 1.782132 0.000000 9 H 1.091385 1.800071 1.800052 0.000000 10 C 2.847718 3.058665 3.798797 2.971728 0.000000 11 H 3.798780 4.062598 4.649072 3.963867 1.091578 12 H 3.058850 2.867014 4.062658 3.306573 1.091581 13 H 2.971490 3.305946 3.963791 2.682612 1.091400 11 12 13 11 H 0.000000 12 H 1.782130 0.000000 13 H 1.800106 1.800078 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 -0.000003 -0.000044 -0.521178 2 6 0 -1.434917 -0.802638 0.265465 3 1 0 -2.328551 -0.281356 -0.082718 4 1 0 -1.458738 -1.836823 -0.083022 5 1 0 -1.351688 -0.756297 1.352686 6 6 0 0.022321 1.643986 0.265428 7 1 0 0.920493 2.157365 -0.082830 8 1 0 -0.861475 2.181618 -0.082999 9 1 0 0.020906 1.548765 1.352650 10 6 0 1.412605 -0.841292 0.265468 11 1 0 1.408026 -1.875874 -0.082617 12 1 0 2.320085 -0.344816 -0.083161 13 1 0 1.330939 -0.792222 1.352701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073621 5.9070937 3.6665046 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 185.9416417651 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= 0.948712 0.000005 0.000000 -0.316140 Ang= 36.86 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273674 A.U. after 5 cycles NFock= 5 Conv=0.57D-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 0.000002426 -0.000013965 0.000001868 2 6 0.000006914 -0.000002624 -0.000000090 3 1 -0.000002457 0.000002219 -0.000004004 4 1 -0.000001701 0.000000957 -0.000001806 5 1 0.000004060 0.000002249 0.000004127 6 6 -0.000007062 -0.000001814 0.000001893 7 1 -0.000002071 0.000002095 0.000001021 8 1 -0.000003745 -0.000000187 -0.000003263 9 1 0.000002642 0.000003259 0.000000305 10 6 0.000009161 -0.000006246 -0.000001947 11 1 0.000000934 0.000004677 0.000002088 12 1 -0.000000547 0.000000734 0.000003019 13 1 -0.000008555 0.000008647 -0.000003210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013965 RMS 0.000004422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010695 RMS 0.000004104 Search for a local minimum. Step number 52 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 6.50D-07 DEPred=-3.61D-09 R=-1.80D+02 Trust test=-1.80D+02 RLast= 7.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 -1 ITU= 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 1 0 -1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00257 0.00358 0.01296 0.02863 Eigenvalues --- 0.05508 0.05700 0.06874 0.07198 0.07929 Eigenvalues --- 0.09235 0.09487 0.11645 0.12686 0.13171 Eigenvalues --- 0.13667 0.14920 0.15792 0.17716 0.20714 Eigenvalues --- 0.21381 0.23285 0.26450 0.32930 0.34174 Eigenvalues --- 0.35776 0.36876 0.37168 0.37354 0.38449 Eigenvalues --- 0.40551 0.46075 0.58946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.42119934D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.40840 0.14268 0.00790 0.02013 0.42089 Iteration 1 RMS(Cart)= 0.00030091 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44425 0.00000 0.00002 -0.00003 -0.00001 3.44424 R2 3.44432 -0.00001 -0.00001 0.00008 0.00007 3.44440 R3 3.44427 0.00000 0.00000 0.00001 0.00001 3.44428 R4 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R5 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R6 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R7 2.06279 0.00000 0.00000 0.00001 0.00001 2.06281 R8 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06278 R9 2.06242 0.00000 0.00001 -0.00001 0.00000 2.06242 R10 2.06278 0.00000 0.00001 0.00003 0.00004 2.06282 R11 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06278 R12 2.06245 -0.00001 -0.00002 0.00006 0.00004 2.06249 A1 1.79320 0.00000 0.00002 -0.00002 0.00000 1.79319 A2 1.79327 -0.00001 -0.00001 -0.00008 -0.00009 1.79318 A3 1.79319 0.00001 -0.00001 0.00005 0.00004 1.79323 A4 1.87188 0.00000 0.00002 -0.00004 -0.00003 1.87186 A5 1.87192 0.00000 -0.00001 0.00001 0.00000 1.87191 A6 1.92967 0.00000 -0.00001 0.00011 0.00010 1.92977 A7 1.91001 0.00000 -0.00002 0.00004 0.00002 1.91002 A8 1.93897 0.00000 0.00002 -0.00007 -0.00005 1.93892 A9 1.93898 0.00000 0.00001 -0.00005 -0.00004 1.93894 A10 1.87193 0.00000 -0.00002 -0.00004 -0.00006 1.87187 A11 1.87191 0.00000 -0.00001 0.00002 0.00001 1.87192 A12 1.92966 0.00000 0.00000 0.00003 0.00003 1.92969 A13 1.90998 0.00000 0.00001 0.00003 0.00004 1.91002 A14 1.93898 0.00000 0.00000 -0.00001 -0.00001 1.93897 A15 1.93896 0.00000 0.00002 -0.00002 0.00000 1.93896 A16 1.87190 0.00000 0.00001 -0.00001 0.00000 1.87191 A17 1.87188 0.00000 0.00001 0.00000 0.00001 1.87189 A18 1.92966 0.00000 -0.00001 -0.00005 -0.00005 1.92960 A19 1.90998 0.00000 0.00000 -0.00002 -0.00002 1.90996 A20 1.93903 -0.00001 -0.00002 0.00000 -0.00002 1.93901 A21 1.93898 0.00000 0.00000 0.00007 0.00007 1.93904 D1 1.18737 0.00000 0.00008 -0.00059 -0.00050 1.18686 D2 -3.04560 0.00000 0.00006 -0.00056 -0.00050 -3.04610 D3 -0.92909 -0.00001 0.00006 -0.00055 -0.00049 -0.92958 D4 3.04509 0.00000 0.00008 -0.00057 -0.00049 3.04460 D5 -1.18787 0.00000 0.00006 -0.00054 -0.00049 -1.18836 D6 0.92863 0.00000 0.00005 -0.00053 -0.00047 0.92816 D7 3.04528 0.00000 0.00004 -0.00049 -0.00045 3.04483 D8 -1.18769 0.00000 0.00003 -0.00047 -0.00044 -1.18813 D9 0.92877 0.00000 0.00005 -0.00047 -0.00042 0.92835 D10 1.18749 0.00000 0.00004 -0.00041 -0.00037 1.18712 D11 -3.04548 0.00000 0.00004 -0.00039 -0.00035 -3.04583 D12 -0.92902 0.00000 0.00006 -0.00039 -0.00033 -0.92935 D13 1.18736 0.00000 -0.00002 -0.00005 -0.00007 1.18729 D14 -3.04564 0.00000 -0.00001 -0.00007 -0.00008 -3.04572 D15 -0.92918 0.00000 -0.00001 -0.00001 -0.00002 -0.92919 D16 3.04509 0.00000 -0.00001 -0.00008 -0.00009 3.04501 D17 -1.18791 0.00000 0.00001 -0.00010 -0.00010 -1.18801 D18 0.92855 0.00001 0.00001 -0.00004 -0.00003 0.92852 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000951 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-2.113954D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454567 -0.219173 0.000333 2 6 0 0.331874 0.602520 -1.423835 3 1 0 -0.017695 0.094226 -2.324391 4 1 0 -0.015372 1.637363 -1.432850 5 1 0 1.419114 0.553746 -1.342278 6 6 0 0.329424 -1.864645 -0.001608 7 1 0 -0.018401 -2.389991 0.889797 8 1 0 -0.021139 -2.389241 -0.892361 9 1 0 1.416801 -1.771184 -0.003252 10 6 0 0.334980 0.600718 1.423844 11 1 0 -0.011398 1.635851 1.434281 12 1 0 -0.013500 0.092045 2.324597 13 1 0 1.422061 0.551039 1.340232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822614 0.000000 3 H 2.386088 1.091588 0.000000 4 H 2.386133 1.091586 1.782168 0.000000 5 H 2.431191 1.091385 1.800035 1.800050 0.000000 6 C 1.822697 2.847743 3.058267 3.798868 2.972110 7 H 2.386177 3.798777 4.062307 4.649116 3.964113 8 H 2.386202 3.059039 2.866764 4.062721 3.307254 9 H 2.431207 2.971463 3.305333 3.963971 2.682964 10 C 1.822633 2.847681 3.798708 3.059098 2.971360 11 H 2.386152 3.058503 4.062545 2.867134 3.305540 12 H 2.386126 3.798764 4.648990 4.062809 3.963776 13 H 2.431108 2.971737 3.963715 3.307007 2.682512 6 7 8 9 10 6 C 0.000000 7 H 1.091591 0.000000 8 H 1.091575 1.782160 0.000000 9 H 1.091387 1.800072 1.800050 0.000000 10 C 2.847799 3.058500 3.798879 2.972012 0.000000 11 H 3.798870 4.062501 4.649164 3.964107 1.091599 12 H 3.058997 2.866911 4.062715 3.307002 1.091578 13 H 2.971518 3.305674 3.963905 2.682852 1.091422 11 12 13 11 H 0.000000 12 H 1.782134 0.000000 13 H 1.800130 1.800135 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 0.000018 0.000009 -0.521198 2 6 0 0.483278 -1.571475 0.265454 3 1 0 -0.214444 -2.335544 -0.082318 4 1 0 1.489177 -1.812287 -0.083455 5 1 0 0.455987 -1.480313 1.352683 6 6 0 -1.602655 0.367217 0.265455 7 1 0 -1.915628 1.353400 -0.082484 8 1 0 -2.314071 -0.383648 -0.083295 9 1 0 -1.509959 0.345434 1.352680 10 6 0 1.119351 1.204259 0.265482 11 1 0 2.129892 0.982340 -0.082581 12 1 0 0.824720 2.195819 -0.083149 13 1 0 1.054184 1.134651 1.352732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073595 5.9069502 3.6665003 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 185.9406254765 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= 0.777857 -0.000021 -0.000002 -0.628442 Ang= -77.87 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274860 A.U. after 5 cycles NFock= 5 Conv=0.92D-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 0.000017712 0.000013288 -0.000023010 2 6 -0.000003364 -0.000007393 -0.000011360 3 1 -0.000002580 0.000005739 0.000000975 4 1 -0.000002346 -0.000002344 -0.000003055 5 1 -0.000004372 -0.000006588 0.000012153 6 6 -0.000006400 0.000000452 0.000019666 7 1 -0.000000764 0.000000783 -0.000005240 8 1 -0.000006162 -0.000002331 -0.000003638 9 1 0.000003118 0.000004571 0.000005111 10 6 0.000016334 0.000005631 -0.000003079 11 1 0.000004832 -0.000008335 -0.000001882 12 1 0.000003757 -0.000002115 0.000005378 13 1 -0.000019766 -0.000001360 0.000007980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023010 RMS 0.000008718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020518 RMS 0.000007294 Search for a local minimum. Step number 53 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 2 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -1.19D-06 DEPred=-2.11D-09 R= 5.61D+02 TightC=F SS= 1.41D+00 RLast= 1.57D-03 DXNew= 8.4090D-02 4.7044D-03 Trust test= 5.61D+02 RLast= 1.57D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 1 ITU= -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 1 0 -1 0 -1 1 -1 1 1 1 1 Eigenvalues --- 0.00141 0.00294 0.00508 0.02713 0.03469 Eigenvalues --- 0.04701 0.05868 0.06781 0.07389 0.07729 Eigenvalues --- 0.07999 0.09627 0.11159 0.12638 0.12789 Eigenvalues --- 0.14293 0.14500 0.15274 0.17673 0.19853 Eigenvalues --- 0.20543 0.23451 0.26392 0.30418 0.32736 Eigenvalues --- 0.33863 0.36090 0.36839 0.37239 0.37469 Eigenvalues --- 0.40001 0.41601 0.55271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-4.84949308D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.17147 0.15235 0.21297 0.20718 0.25603 Iteration 1 RMS(Cart)= 0.00027597 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44424 -0.00001 0.00003 0.00001 0.00004 3.44428 R2 3.44440 0.00000 -0.00005 -0.00001 -0.00006 3.44434 R3 3.44428 0.00001 0.00000 -0.00001 -0.00001 3.44426 R4 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06242 0.00000 0.00000 -0.00001 0.00000 2.06242 R7 2.06281 -0.00001 -0.00001 0.00001 -0.00001 2.06280 R8 2.06278 0.00001 0.00002 0.00000 0.00001 2.06279 R9 2.06242 0.00001 0.00002 0.00000 0.00002 2.06244 R10 2.06282 -0.00001 -0.00002 0.00000 -0.00002 2.06280 R11 2.06278 0.00001 0.00002 -0.00001 0.00001 2.06279 R12 2.06249 -0.00002 -0.00007 0.00001 -0.00005 2.06244 A1 1.79319 0.00001 0.00004 -0.00001 0.00003 1.79322 A2 1.79318 0.00001 0.00005 0.00002 0.00007 1.79326 A3 1.79323 -0.00002 -0.00005 -0.00001 -0.00005 1.79318 A4 1.87186 0.00001 0.00003 0.00000 0.00004 1.87190 A5 1.87191 0.00000 -0.00001 0.00000 -0.00001 1.87190 A6 1.92977 -0.00002 -0.00007 -0.00006 -0.00012 1.92965 A7 1.91002 0.00000 -0.00005 0.00001 -0.00004 1.90998 A8 1.93892 0.00001 0.00005 0.00003 0.00008 1.93900 A9 1.93894 0.00001 0.00004 0.00001 0.00005 1.93899 A10 1.87187 0.00001 0.00001 0.00002 0.00002 1.87190 A11 1.87192 0.00000 -0.00001 -0.00001 -0.00002 1.87189 A12 1.92969 -0.00001 -0.00003 -0.00001 -0.00003 1.92966 A13 1.91002 0.00000 -0.00002 0.00001 -0.00001 1.91001 A14 1.93897 0.00000 0.00002 -0.00002 0.00000 1.93897 A15 1.93896 0.00001 0.00002 0.00001 0.00004 1.93899 A16 1.87191 0.00000 0.00002 0.00000 0.00001 1.87192 A17 1.87189 0.00000 -0.00002 0.00001 0.00000 1.87189 A18 1.92960 0.00001 -0.00001 0.00005 0.00004 1.92965 A19 1.90996 0.00000 0.00002 0.00001 0.00003 1.90999 A20 1.93901 0.00000 0.00002 -0.00004 -0.00001 1.93899 A21 1.93904 -0.00001 -0.00004 -0.00003 -0.00006 1.93898 D1 1.18686 0.00001 0.00045 0.00001 0.00046 1.18733 D2 -3.04610 0.00001 0.00041 0.00003 0.00043 -3.04566 D3 -0.92958 0.00000 0.00041 0.00001 0.00042 -0.92917 D4 3.04460 0.00000 0.00043 0.00001 0.00044 3.04504 D5 -1.18836 -0.00001 0.00038 0.00002 0.00041 -1.18795 D6 0.92816 -0.00001 0.00039 0.00000 0.00039 0.92855 D7 3.04483 0.00001 0.00032 0.00007 0.00039 3.04522 D8 -1.18813 0.00001 0.00030 0.00008 0.00038 -1.18775 D9 0.92835 0.00001 0.00031 0.00009 0.00039 0.92875 D10 1.18712 0.00000 0.00027 0.00005 0.00032 1.18744 D11 -3.04583 0.00000 0.00025 0.00007 0.00031 -3.04552 D12 -0.92935 0.00000 0.00025 0.00007 0.00032 -0.92903 D13 1.18729 0.00000 -0.00005 0.00020 0.00014 1.18744 D14 -3.04572 0.00000 -0.00003 0.00021 0.00018 -3.04554 D15 -0.92919 -0.00001 -0.00009 0.00021 0.00012 -0.92907 D16 3.04501 0.00000 -0.00002 0.00019 0.00018 3.04518 D17 -1.18801 0.00001 0.00001 0.00020 0.00021 -1.18779 D18 0.92852 0.00000 -0.00005 0.00021 0.00016 0.92867 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000856 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-7.035085D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454542 -0.219170 0.000310 2 6 0 0.331837 0.602482 -1.423944 3 1 0 -0.018091 0.094458 -2.324514 4 1 0 -0.015103 1.637430 -1.432734 5 1 0 1.419067 0.553317 -1.342515 6 6 0 0.329468 -1.864599 -0.001526 7 1 0 -0.018626 -2.390055 0.889705 8 1 0 -0.020812 -2.389106 -0.892451 9 1 0 1.416849 -1.771080 -0.002799 10 6 0 0.334979 0.600714 1.423831 11 1 0 -0.011518 1.635795 1.434373 12 1 0 -0.013363 0.091902 2.324566 13 1 0 1.422037 0.551185 1.340208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822636 0.000000 3 H 2.386139 1.091588 0.000000 4 H 2.386144 1.091586 1.782145 0.000000 5 H 2.431116 1.091383 1.800082 1.800079 0.000000 6 C 1.822666 2.847766 3.058591 3.798854 2.971834 7 H 2.386166 3.798826 4.062514 4.649126 3.963989 8 H 2.386161 3.058831 2.866863 4.062626 3.306609 9 H 2.431159 2.971650 3.306002 3.963980 2.682847 10 C 1.822626 2.847777 3.798821 3.058970 2.971559 11 H 2.386149 3.058693 4.062634 2.867110 3.305970 12 H 2.386120 3.798839 4.649083 4.062753 3.963867 13 H 2.431116 2.971818 3.963932 3.306737 2.682726 6 7 8 9 10 6 C 0.000000 7 H 1.091589 0.000000 8 H 1.091582 1.782158 0.000000 9 H 1.091396 1.800078 1.800086 0.000000 10 C 2.847708 3.058599 3.798786 2.971719 0.000000 11 H 3.798795 4.062535 4.649090 3.963899 1.091589 12 H 3.058780 2.866874 4.062593 3.306484 1.091584 13 H 2.971527 3.305958 3.963824 2.682650 1.091394 11 12 13 11 H 0.000000 12 H 1.782148 0.000000 13 H 1.800090 1.800076 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 0.000025 0.000025 -0.521182 2 6 0 1.637693 0.145697 0.265473 3 1 0 2.240032 -0.695471 -0.082649 4 1 0 2.082356 1.079685 -0.083098 5 1 0 1.542758 0.137542 1.352689 6 6 0 -0.692673 -1.491119 0.265438 7 1 0 -1.722266 -1.592248 -0.082811 8 1 0 -0.106031 -2.343164 -0.083021 9 1 0 -0.652436 -1.404792 1.352670 10 6 0 -0.945055 1.345383 0.265458 11 1 0 -0.517864 2.287649 -0.082692 12 1 0 -1.976243 1.263354 -0.083077 13 1 0 -0.890496 1.267274 1.352685 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073279 5.9070525 3.6664851 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 185.9410426310 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= 0.777192 0.000007 0.000016 -0.629264 Ang= 77.99 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275399 A.U. after 5 cycles NFock= 5 Conv=0.72D-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 0.000004699 0.000000311 -0.000004369 2 6 -0.000002685 -0.000003210 0.000002587 3 1 0.000001191 0.000002399 0.000001188 4 1 0.000001220 -0.000001849 0.000000194 5 1 0.000002338 -0.000003150 -0.000001972 6 6 -0.000001369 -0.000001738 0.000005338 7 1 -0.000000524 0.000001329 -0.000003134 8 1 -0.000000165 -0.000000504 0.000000355 9 1 0.000000036 0.000004252 -0.000006353 10 6 0.000003592 0.000004467 0.000002978 11 1 0.000001551 -0.000002824 -0.000000718 12 1 -0.000000504 0.000000803 0.000000219 13 1 -0.000009381 -0.000000287 0.000003688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009381 RMS 0.000003028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009242 RMS 0.000003324 Search for a local minimum. Step number 54 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 3 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -5.39D-07 DEPred=-7.04D-09 R= 7.66D+01 Trust test= 7.66D+01 RLast= 1.43D-03 DXMaxT set to 5.00D-02 ITU= 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 -1 ITU= 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 1 0 -1 0 -1 1 -1 1 1 1 Eigenvalues --- 0.00000 0.00026 0.00358 0.01014 0.01929 Eigenvalues --- 0.03507 0.04629 0.05925 0.06703 0.07809 Eigenvalues --- 0.07998 0.08204 0.09796 0.10885 0.12850 Eigenvalues --- 0.13964 0.14696 0.14817 0.17014 0.17720 Eigenvalues --- 0.19489 0.22723 0.26857 0.30440 0.32622 Eigenvalues --- 0.35186 0.36800 0.36972 0.37294 0.38643 Eigenvalues --- 0.39686 0.41332 0.59952 Eigenvalue 1 is 1.16D-09 Eigenvector: D14 D3 D11 D8 D2 1 0.34524 0.25496 0.25433 0.25416 0.24948 D13 D17 D15 D1 D12 1 0.23403 0.23231 0.22538 0.21859 0.21250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.12800330D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.67849 -0.01415 0.38923 -0.30147 0.24790 Iteration 1 RMS(Cart)= 0.00089544 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 0.00000 -0.00004 -0.00094 -0.00098 3.44330 R2 3.44434 0.00000 -0.00001 -0.00041 -0.00042 3.44392 R3 3.44426 0.00000 0.00003 -0.00032 -0.00029 3.44397 R4 2.06280 0.00000 -0.00002 -0.00004 -0.00006 2.06275 R5 2.06280 0.00000 0.00000 -0.00018 -0.00018 2.06262 R6 2.06242 0.00000 0.00000 0.00044 0.00044 2.06285 R7 2.06280 0.00000 -0.00002 -0.00020 -0.00021 2.06259 R8 2.06279 0.00000 0.00000 -0.00009 -0.00009 2.06270 R9 2.06244 0.00000 -0.00002 -0.00001 -0.00003 2.06241 R10 2.06280 0.00000 -0.00002 -0.00002 -0.00004 2.06277 R11 2.06279 0.00000 0.00000 -0.00003 -0.00003 2.06277 R12 2.06244 -0.00001 0.00000 -0.00017 -0.00017 2.06226 A1 1.79322 -0.00001 0.00000 0.00053 0.00053 1.79375 A2 1.79326 0.00001 0.00001 -0.00018 -0.00017 1.79309 A3 1.79318 0.00000 0.00000 0.00027 0.00027 1.79345 A4 1.87190 0.00000 -0.00001 -0.00014 -0.00016 1.87174 A5 1.87190 0.00000 0.00001 0.00016 0.00017 1.87208 A6 1.92965 0.00000 0.00003 -0.00027 -0.00024 1.92941 A7 1.90998 0.00000 0.00001 -0.00023 -0.00023 1.90976 A8 1.93900 0.00000 -0.00002 0.00035 0.00033 1.93933 A9 1.93899 0.00000 -0.00001 0.00011 0.00010 1.93910 A10 1.87190 0.00000 0.00002 -0.00015 -0.00013 1.87177 A11 1.87189 0.00000 0.00004 -0.00034 -0.00030 1.87159 A12 1.92966 -0.00001 -0.00001 0.00060 0.00059 1.93024 A13 1.91001 0.00000 -0.00004 -0.00008 -0.00011 1.90990 A14 1.93897 0.00000 0.00002 -0.00016 -0.00013 1.93884 A15 1.93899 0.00000 -0.00003 0.00010 0.00007 1.93906 A16 1.87192 0.00000 -0.00002 -0.00026 -0.00028 1.87164 A17 1.87189 0.00000 -0.00003 0.00039 0.00036 1.87225 A18 1.92965 0.00000 -0.00001 0.00046 0.00045 1.93010 A19 1.90999 0.00000 0.00000 -0.00054 -0.00055 1.90945 A20 1.93899 0.00000 0.00005 -0.00015 -0.00010 1.93889 A21 1.93898 0.00000 0.00001 0.00010 0.00011 1.93909 D1 1.18733 0.00000 0.00009 -0.00081 -0.00073 1.18660 D2 -3.04566 0.00000 0.00009 -0.00107 -0.00098 -3.04664 D3 -0.92917 0.00000 0.00010 -0.00099 -0.00089 -0.93006 D4 3.04504 0.00000 0.00009 -0.00042 -0.00032 3.04472 D5 -1.18795 0.00000 0.00010 -0.00068 -0.00058 -1.18853 D6 0.92855 0.00000 0.00011 -0.00060 -0.00049 0.92806 D7 3.04522 0.00000 0.00009 -0.00095 -0.00086 3.04436 D8 -1.18775 0.00000 0.00008 -0.00128 -0.00120 -1.18895 D9 0.92875 0.00000 0.00006 -0.00102 -0.00096 0.92779 D10 1.18744 0.00000 0.00008 -0.00100 -0.00092 1.18652 D11 -3.04552 0.00000 0.00006 -0.00133 -0.00127 -3.04679 D12 -0.92903 -0.00001 0.00005 -0.00107 -0.00103 -0.93005 D13 1.18744 0.00000 0.00000 -0.00113 -0.00113 1.18631 D14 -3.04554 0.00000 -0.00003 -0.00170 -0.00173 -3.04727 D15 -0.92907 0.00000 -0.00004 -0.00106 -0.00110 -0.93017 D16 3.04518 0.00000 0.00000 -0.00053 -0.00053 3.04465 D17 -1.18779 0.00000 -0.00002 -0.00110 -0.00112 -1.18892 D18 0.92867 0.00000 -0.00003 -0.00046 -0.00050 0.92818 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002171 0.000006 NO RMS Displacement 0.000895 0.000004 NO Predicted change in Energy=-5.840621D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454049 -0.219442 0.000077 2 6 0 0.331795 0.602692 -1.423527 3 1 0 -0.017665 0.094415 -2.324099 4 1 0 -0.015967 1.637261 -1.432590 5 1 0 1.419252 0.554314 -1.341559 6 6 0 0.329605 -1.864794 -0.001759 7 1 0 -0.017976 -2.389727 0.889843 8 1 0 -0.021839 -2.389399 -0.892109 9 1 0 1.417037 -1.772086 -0.003948 10 6 0 0.335103 0.600576 1.423528 11 1 0 -0.011137 1.635731 1.433284 12 1 0 -0.014108 0.092883 2.324541 13 1 0 1.422130 0.550849 1.340826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822115 0.000000 3 H 2.385525 1.091558 0.000000 4 H 2.385749 1.091491 1.781900 0.000000 5 H 2.430626 1.091614 1.800451 1.800254 0.000000 6 C 1.822444 2.847792 3.058163 3.798828 2.972286 7 H 2.385787 3.798499 4.062066 4.648691 3.963856 8 H 2.385689 3.059423 2.867044 4.062775 3.308201 9 H 2.431395 2.971957 3.305344 3.964614 2.683532 10 C 1.822471 2.847058 3.798072 3.058656 2.970391 11 H 2.385774 3.057146 4.061235 2.865879 3.303820 12 H 2.386258 3.798364 4.648642 4.062160 3.963298 13 H 2.431255 2.972065 3.963965 3.307605 2.682389 6 7 8 9 10 6 C 0.000000 7 H 1.091476 0.000000 8 H 1.091534 1.781956 0.000000 9 H 1.091379 1.799890 1.800075 0.000000 10 C 2.847722 3.058005 3.798622 2.972843 0.000000 11 H 3.798569 4.061980 4.648573 3.964660 1.091569 12 H 3.059789 2.867355 4.063080 3.308798 1.091570 13 H 2.971780 3.305189 3.964354 2.684114 1.091303 11 12 13 11 H 0.000000 12 H 1.781776 0.000000 13 H 1.799937 1.800058 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 -0.000138 -0.000212 -0.520886 2 6 0 0.792322 -1.440302 0.265404 3 1 0 0.264141 -2.330101 -0.082133 4 1 0 1.825888 -1.472133 -0.083997 5 1 0 0.747489 -1.356002 1.352834 6 6 0 -1.643874 0.034443 0.265393 7 1 0 -2.149984 0.936761 -0.082450 8 1 0 -2.188160 -0.844786 -0.084113 9 1 0 -1.549471 0.031557 1.352678 10 6 0 0.851719 1.406136 0.265197 11 1 0 1.886280 1.393109 -0.082705 12 1 0 0.363044 2.317488 -0.084316 13 1 0 0.801980 1.325833 1.352405 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9101027 5.9072155 3.6669798 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 185.9606245266 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= 0.837316 0.000072 0.000010 0.546719 Ang= 66.28 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273491 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 -0.000106879 -0.000014541 0.000162666 2 6 0.000222536 -0.000049720 -0.000074730 3 1 0.000038332 -0.000004817 -0.000038843 4 1 -0.000008899 0.000064617 0.000015532 5 1 -0.000142668 0.000021506 -0.000064301 6 6 0.000019059 -0.000011488 -0.000049658 7 1 -0.000029471 -0.000038538 0.000060586 8 1 0.000009972 -0.000036512 -0.000029764 9 1 0.000005063 0.000036141 -0.000010939 10 6 -0.000075107 0.000065728 0.000073434 11 1 0.000010142 0.000028288 -0.000007532 12 1 0.000006543 -0.000043279 -0.000007517 13 1 0.000051379 -0.000017385 -0.000028933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222536 RMS 0.000064638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187396 RMS 0.000046242 Search for a local minimum. Step number 55 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 4 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 1.91D-06 DEPred=-5.84D-09 R=-3.27D+02 Trust test=-3.27D+02 RLast= 4.50D-03 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 0 ITU= -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 1 0 -1 0 -1 1 -1 1 1 Eigenvalues --- 0.00000 0.00034 0.00528 0.01132 0.02224 Eigenvalues --- 0.04026 0.05272 0.05883 0.06968 0.07318 Eigenvalues --- 0.07695 0.07948 0.08789 0.10704 0.11338 Eigenvalues --- 0.12823 0.14195 0.14645 0.15677 0.16743 Eigenvalues --- 0.18074 0.20603 0.22316 0.25743 0.29406 Eigenvalues --- 0.33008 0.34737 0.35797 0.36944 0.37203 Eigenvalues --- 0.37287 0.38256 0.40181 Eigenvalue 1 is 2.84D-08 Eigenvector: D9 D8 D7 D12 D11 1 -0.38443 -0.33987 -0.33864 -0.31907 -0.27451 D10 D13 D15 D14 D4 1 -0.27327 0.25341 0.25147 0.22584 -0.15669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.46398206D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.01223 0.77516 0.26856 0.20012 -0.25607 Iteration 1 RMS(Cart)= 0.00178848 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44330 0.00019 0.00094 -0.00038 0.00056 3.44386 R2 3.44392 0.00005 0.00043 0.00043 0.00085 3.44477 R3 3.44397 0.00004 0.00030 0.00048 0.00078 3.44475 R4 2.06275 0.00002 0.00005 0.00005 0.00010 2.06285 R5 2.06262 0.00006 0.00017 -0.00002 0.00015 2.06277 R6 2.06285 -0.00015 -0.00043 0.00012 -0.00032 2.06253 R7 2.06259 0.00008 0.00021 -0.00031 -0.00011 2.06249 R8 2.06270 0.00004 0.00009 0.00020 0.00028 2.06298 R9 2.06241 0.00001 0.00002 0.00019 0.00021 2.06261 R10 2.06277 0.00002 0.00003 0.00021 0.00024 2.06301 R11 2.06277 0.00001 0.00002 0.00015 0.00017 2.06294 R12 2.06226 0.00005 0.00019 -0.00071 -0.00051 2.06175 A1 1.79375 -0.00004 -0.00054 0.00011 -0.00043 1.79332 A2 1.79309 0.00002 0.00016 0.00022 0.00037 1.79346 A3 1.79345 0.00001 -0.00024 0.00039 0.00014 1.79359 A4 1.87174 0.00005 0.00013 -0.00014 -0.00001 1.87173 A5 1.87208 -0.00003 -0.00016 0.00040 0.00024 1.87232 A6 1.92941 0.00007 0.00027 0.00048 0.00075 1.93016 A7 1.90976 0.00000 0.00025 -0.00060 -0.00035 1.90941 A8 1.93933 -0.00006 -0.00035 0.00001 -0.00034 1.93899 A9 1.93910 -0.00003 -0.00012 -0.00015 -0.00027 1.93883 A10 1.87177 0.00001 0.00014 -0.00042 -0.00028 1.87149 A11 1.87159 0.00005 0.00032 0.00006 0.00037 1.87197 A12 1.93024 -0.00006 -0.00058 -0.00071 -0.00129 1.92895 A13 1.90990 -0.00001 0.00010 0.00016 0.00025 1.91015 A14 1.93884 0.00002 0.00013 0.00049 0.00063 1.93947 A15 1.93906 0.00000 -0.00009 0.00038 0.00029 1.93936 A16 1.87164 0.00003 0.00026 0.00068 0.00094 1.87258 A17 1.87225 -0.00003 -0.00036 0.00016 -0.00020 1.87205 A18 1.93010 -0.00005 -0.00044 -0.00059 -0.00104 1.92906 A19 1.90945 0.00003 0.00053 -0.00050 0.00003 1.90947 A20 1.93889 0.00001 0.00011 -0.00010 0.00001 1.93891 A21 1.93909 0.00002 -0.00009 0.00036 0.00027 1.93936 D1 1.18660 -0.00001 0.00061 0.00174 0.00235 1.18896 D2 -3.04664 0.00001 0.00089 0.00118 0.00206 -3.04458 D3 -0.93006 0.00000 0.00080 0.00153 0.00233 -0.92772 D4 3.04472 0.00000 0.00024 0.00225 0.00249 3.04720 D5 -1.18853 0.00001 0.00051 0.00169 0.00220 -1.18633 D6 0.92806 0.00000 0.00042 0.00204 0.00247 0.93052 D7 3.04436 0.00000 0.00079 0.00135 0.00214 3.04650 D8 -1.18895 0.00002 0.00114 0.00135 0.00248 -1.18647 D9 0.92779 0.00001 0.00089 0.00143 0.00231 0.93010 D10 1.18652 -0.00001 0.00086 0.00097 0.00183 1.18835 D11 -3.04679 0.00001 0.00121 0.00096 0.00217 -3.04462 D12 -0.93005 -0.00001 0.00096 0.00105 0.00200 -0.92805 D13 1.18631 0.00001 0.00113 0.00030 0.00142 1.18773 D14 -3.04727 0.00005 0.00169 0.00014 0.00184 -3.04543 D15 -0.93017 0.00001 0.00109 0.00034 0.00143 -0.92874 D16 3.04465 -0.00003 0.00052 0.00059 0.00112 3.04577 D17 -1.18892 0.00001 0.00109 0.00044 0.00153 -1.18739 D18 0.92818 -0.00002 0.00049 0.00064 0.00112 0.92930 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.004524 0.000006 NO RMS Displacement 0.001788 0.000004 NO Predicted change in Energy=-3.174167D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454194 -0.219328 0.000298 2 6 0 0.331829 0.602201 -1.423938 3 1 0 -0.019733 0.095161 -2.324456 4 1 0 -0.013933 1.637531 -1.432359 5 1 0 1.419181 0.551975 -1.343953 6 6 0 0.329730 -1.865053 -0.001581 7 1 0 -0.019488 -2.390472 0.889025 8 1 0 -0.019728 -2.389195 -0.893167 9 1 0 1.417149 -1.770882 -0.001670 10 6 0 0.334897 0.601063 1.424098 11 1 0 -0.011851 1.636169 1.435275 12 1 0 -0.013249 0.092186 2.324966 13 1 0 1.421569 0.551918 1.339971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822412 0.000000 3 H 2.385820 1.091612 0.000000 4 H 2.386265 1.091573 1.781790 0.000000 5 H 2.431348 1.091446 1.800150 1.800018 0.000000 6 C 1.822896 2.847884 3.059462 3.799121 2.971681 7 H 2.385932 3.798593 4.062614 4.649050 3.964083 8 H 2.386496 3.058392 2.867162 4.062670 3.305170 9 H 2.430894 2.971916 3.307881 3.963855 2.682796 10 C 1.822886 2.848037 3.799125 3.058642 2.973245 11 H 2.386985 3.059788 4.063292 2.867635 3.308691 12 H 2.386536 3.799141 4.649427 4.062706 3.965379 13 H 2.430644 2.971406 3.964089 3.305304 2.683925 6 7 8 9 10 6 C 0.000000 7 H 1.091420 0.000000 8 H 1.091683 1.782192 0.000000 9 H 1.091489 1.800321 1.800470 0.000000 10 C 2.848563 3.059603 3.799621 2.971566 0.000000 11 H 3.799972 4.063531 4.650297 3.964196 1.091698 12 H 3.059614 2.868023 4.063702 3.306100 1.091661 13 H 2.972141 3.307213 3.964138 2.682429 1.091031 11 12 13 11 H 0.000000 12 H 1.781975 0.000000 13 H 1.799827 1.800075 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 0.000003 -0.000032 -0.520975 2 6 0 -0.419448 -1.589675 0.265335 3 1 0 -1.414441 -1.871125 -0.084513 4 1 0 0.308521 -2.325187 -0.081962 5 1 0 -0.396747 -1.497856 1.352675 6 6 0 -1.167485 1.158212 0.265405 7 1 0 -0.913236 2.160454 -0.083976 8 1 0 -2.168313 0.895152 -0.082323 9 1 0 -1.098772 1.091459 1.352681 10 6 0 1.586876 0.431706 0.265378 11 1 0 2.328496 -0.289743 -0.082926 12 1 0 1.860095 1.429570 -0.082966 13 1 0 1.494686 0.406332 1.352210 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077562 5.9053273 3.6654854 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 185.9305034268 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= 0.928565 -0.000057 0.000076 0.371171 Ang= -43.58 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275480 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000095234 0.000031331 0.000077178 2 6 0.000049251 0.000024070 -0.000110954 3 1 0.000027315 -0.000019024 0.000010256 4 1 -0.000013174 0.000011191 0.000048801 5 1 -0.000039452 -0.000016691 0.000015703 6 6 0.000065160 0.000189568 -0.000080117 7 1 0.000004267 -0.000075256 0.000081451 8 1 0.000029608 0.000046989 0.000051328 9 1 -0.000063703 -0.000077177 -0.000000884 10 6 -0.000226166 -0.000005778 0.000015042 11 1 -0.000008475 -0.000080861 -0.000085236 12 1 0.000035984 -0.000018248 -0.000057340 13 1 0.000234618 -0.000010115 0.000034772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234618 RMS 0.000078202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231426 RMS 0.000058498 Search for a local minimum. Step number 56 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 5 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -1.99D-06 DEPred=-3.17D-07 R= 6.27D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 8.4090D-02 2.6981D-02 Trust test= 6.27D+00 RLast= 8.99D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 -1 ITU= 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 1 0 -1 0 -1 1 -1 1 Eigenvalues --- 0.00000 0.00206 0.00522 0.01847 0.02272 Eigenvalues --- 0.04091 0.04775 0.06494 0.07070 0.07630 Eigenvalues --- 0.08154 0.08384 0.09437 0.10557 0.12469 Eigenvalues --- 0.12862 0.13936 0.14846 0.15835 0.16752 Eigenvalues --- 0.17741 0.21590 0.22875 0.25336 0.27642 Eigenvalues --- 0.32848 0.34960 0.36329 0.36906 0.37297 Eigenvalues --- 0.37327 0.38181 0.41747 Eigenvalue 1 is 3.15D-07 Eigenvector: D15 D13 D14 D9 D7 1 0.35747 0.34217 0.33257 -0.31941 -0.28627 D8 D18 D12 D16 D17 1 -0.25653 0.23898 -0.23706 0.22368 0.21409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-3.86834400D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.02244 0.01701 0.31679 0.40273 0.24104 Iteration 1 RMS(Cart)= 0.00112044 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44386 0.00004 0.00037 -0.00006 0.00031 3.44417 R2 3.44477 -0.00006 -0.00041 -0.00008 -0.00050 3.44428 R3 3.44475 -0.00011 -0.00048 -0.00002 -0.00050 3.44425 R4 2.06285 -0.00001 -0.00005 0.00000 -0.00005 2.06280 R5 2.06277 0.00001 0.00002 0.00001 0.00003 2.06280 R6 2.06253 -0.00004 -0.00011 -0.00004 -0.00014 2.06239 R7 2.06249 0.00010 0.00031 0.00001 0.00032 2.06280 R8 2.06298 -0.00007 -0.00019 0.00002 -0.00018 2.06280 R9 2.06261 -0.00007 -0.00018 -0.00001 -0.00019 2.06242 R10 2.06301 -0.00007 -0.00020 -0.00002 -0.00022 2.06279 R11 2.06294 -0.00005 -0.00015 0.00001 -0.00014 2.06280 R12 2.06175 0.00023 0.00069 -0.00001 0.00068 2.06243 A1 1.79332 0.00000 -0.00010 -0.00005 -0.00015 1.79317 A2 1.79346 0.00000 -0.00023 0.00001 -0.00022 1.79324 A3 1.79359 -0.00006 -0.00038 -0.00005 -0.00043 1.79317 A4 1.87173 0.00002 0.00014 0.00006 0.00021 1.87193 A5 1.87232 -0.00006 -0.00040 0.00003 -0.00037 1.87195 A6 1.93016 -0.00004 -0.00045 -0.00006 -0.00051 1.92964 A7 1.90941 0.00004 0.00058 -0.00005 0.00053 1.90993 A8 1.93899 0.00000 -0.00003 0.00002 0.00000 1.93899 A9 1.93883 0.00003 0.00014 0.00001 0.00015 1.93897 A10 1.87149 0.00005 0.00040 0.00009 0.00049 1.87197 A11 1.87197 -0.00004 -0.00006 0.00004 -0.00002 1.87194 A12 1.92895 0.00010 0.00071 -0.00007 0.00064 1.92960 A13 1.91015 -0.00001 -0.00014 -0.00006 -0.00021 1.90995 A14 1.93947 -0.00006 -0.00048 0.00002 -0.00046 1.93900 A15 1.93936 -0.00004 -0.00038 -0.00002 -0.00040 1.93896 A16 1.87258 -0.00014 -0.00066 0.00003 -0.00063 1.87195 A17 1.87205 -0.00003 -0.00015 0.00004 -0.00011 1.87194 A18 1.92906 0.00009 0.00056 0.00002 0.00059 1.92965 A19 1.90947 0.00007 0.00048 -0.00003 0.00046 1.90993 A20 1.93891 0.00003 0.00010 -0.00002 0.00007 1.93898 A21 1.93936 -0.00003 -0.00034 -0.00004 -0.00039 1.93897 D1 1.18896 0.00002 -0.00178 0.00021 -0.00157 1.18738 D2 -3.04458 0.00005 -0.00123 0.00019 -0.00104 -3.04562 D3 -0.92772 0.00003 -0.00157 0.00018 -0.00140 -0.92912 D4 3.04720 -0.00005 -0.00228 0.00014 -0.00214 3.04506 D5 -1.18633 -0.00002 -0.00174 0.00013 -0.00161 -1.18794 D6 0.93052 -0.00004 -0.00208 0.00011 -0.00196 0.92856 D7 3.04650 0.00000 -0.00141 -0.00021 -0.00162 3.04488 D8 -1.18647 -0.00001 -0.00141 -0.00022 -0.00163 -1.18810 D9 0.93010 -0.00002 -0.00149 -0.00026 -0.00175 0.92835 D10 1.18835 0.00001 -0.00102 -0.00019 -0.00121 1.18714 D11 -3.04462 0.00001 -0.00102 -0.00019 -0.00122 -3.04583 D12 -0.92805 0.00000 -0.00110 -0.00024 -0.00134 -0.92939 D13 1.18773 0.00001 -0.00038 0.00035 -0.00003 1.18770 D14 -3.04543 0.00001 -0.00024 0.00035 0.00012 -3.04531 D15 -0.92874 0.00000 -0.00042 0.00034 -0.00008 -0.92882 D16 3.04577 -0.00001 -0.00068 0.00028 -0.00039 3.04538 D17 -1.18739 -0.00001 -0.00053 0.00029 -0.00024 -1.18763 D18 0.92930 -0.00001 -0.00071 0.00028 -0.00044 0.92886 Item Value Threshold Converged? Maximum Force 0.000231 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.003296 0.000006 NO RMS Displacement 0.001120 0.000004 NO Predicted change in Energy=-4.443063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454576 -0.219149 0.000272 2 6 0 0.331909 0.602428 -1.423892 3 1 0 -0.017989 0.094464 -2.324504 4 1 0 -0.014940 1.637408 -1.432741 5 1 0 1.419119 0.553190 -1.342402 6 6 0 0.329423 -1.864547 -0.001554 7 1 0 -0.018398 -2.389960 0.889808 8 1 0 -0.021059 -2.389216 -0.892312 9 1 0 1.416789 -1.770961 -0.003167 10 6 0 0.334918 0.600711 1.423814 11 1 0 -0.011708 1.635743 1.434510 12 1 0 -0.013282 0.091812 2.324559 13 1 0 1.421974 0.551349 1.340118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822578 0.000000 3 H 2.386116 1.091585 0.000000 4 H 2.386129 1.091588 1.782113 0.000000 5 H 2.431052 1.091371 1.800065 1.800060 0.000000 6 C 1.822633 2.847634 3.058516 3.798759 2.971660 7 H 2.386199 3.798725 4.062533 4.649080 3.963755 8 H 2.386176 3.058937 2.867028 4.062733 3.306727 9 H 2.431077 2.971262 3.305602 3.963648 2.682393 10 C 1.822620 2.847708 3.798779 3.058930 2.971482 11 H 2.386167 3.058803 4.062729 2.867254 3.306120 12 H 2.386157 3.798785 4.649067 4.062779 3.963741 13 H 2.431109 2.971633 3.963798 3.306508 2.682522 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091588 1.782123 0.000000 9 H 1.091388 1.800091 1.800062 0.000000 10 C 2.847666 3.058449 3.798793 2.971792 0.000000 11 H 3.798773 4.062392 4.649138 3.963981 1.091583 12 H 3.058691 2.866659 4.062489 3.306559 1.091587 13 H 2.971583 3.305866 3.963964 2.682827 1.091390 11 12 13 11 H 0.000000 12 H 1.782108 0.000000 13 H 1.800074 1.800072 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 -0.000004 -0.000039 -0.521200 2 6 0 -1.216215 -1.106278 0.265476 3 1 0 -2.204615 -0.800610 -0.082649 4 1 0 -1.005630 -2.119079 -0.083025 5 1 0 -1.145536 -1.042324 1.352677 6 6 0 -0.350000 1.606414 0.265442 7 1 0 0.409028 2.309542 -0.082481 8 1 0 -1.332318 1.930498 -0.083250 9 1 0 -0.330211 1.513156 1.352657 10 6 0 1.566223 -0.500074 0.265464 11 1 0 1.795919 -1.508777 -0.082835 12 1 0 2.337926 0.188909 -0.082874 13 1 0 1.475454 -0.471066 1.352687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075103 5.9072301 3.6666543 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 185.9437247951 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= 0.958985 -0.000019 -0.000013 0.283456 Ang= -32.93 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274319 A.U. after 7 cycles NFock= 7 Conv=0.16D-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 -0.000011493 0.000019723 0.000036651 2 6 -0.000005190 0.000016259 -0.000017154 3 1 -0.000000155 -0.000002683 0.000000427 4 1 0.000001354 -0.000001518 0.000003947 5 1 0.000014722 -0.000006438 -0.000003331 6 6 0.000000403 -0.000021504 -0.000012312 7 1 -0.000000396 0.000004400 0.000000164 8 1 -0.000000980 0.000006449 -0.000000858 9 1 0.000004971 -0.000005615 0.000002042 10 6 0.000005350 -0.000004894 0.000003707 11 1 -0.000000337 0.000001214 -0.000004188 12 1 -0.000000523 -0.000005337 -0.000006405 13 1 -0.000007726 -0.000000057 -0.000002691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036651 RMS 0.000009748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019664 RMS 0.000006695 Search for a local minimum. Step number 57 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 6 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 1.16D-06 DEPred=-4.44D-07 R=-2.61D+00 Trust test=-2.61D+00 RLast= 5.88D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 0 ITU= -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 1 0 -1 0 -1 1 -1 Eigenvalues --- 0.00000 0.00305 0.00648 0.00739 0.03109 Eigenvalues --- 0.04793 0.04980 0.06233 0.06686 0.07748 Eigenvalues --- 0.08047 0.08894 0.09090 0.12450 0.12864 Eigenvalues --- 0.13695 0.14475 0.14737 0.16713 0.17695 Eigenvalues --- 0.20196 0.21665 0.25674 0.28955 0.32283 Eigenvalues --- 0.34205 0.36289 0.36871 0.37055 0.37341 Eigenvalues --- 0.39102 0.41589 0.58388 Eigenvalue 1 is 4.89D-06 Eigenvector: D14 D13 D3 D2 D1 1 0.32115 0.31433 0.30683 0.27875 0.27245 D6 D17 D16 A11 D5 1 0.23622 0.23218 0.22535 0.22087 0.20814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-3.92404161D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.06704 0.01603 0.01341 0.43980 0.46372 Iteration 1 RMS(Cart)= 0.00056445 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44417 0.00002 0.00006 -0.00016 -0.00010 3.44408 R2 3.44428 0.00002 0.00009 -0.00035 -0.00027 3.44401 R3 3.44425 -0.00002 0.00002 -0.00050 -0.00048 3.44377 R4 2.06280 0.00000 0.00001 -0.00021 -0.00021 2.06259 R5 2.06280 0.00000 -0.00001 -0.00009 -0.00010 2.06271 R6 2.06239 0.00001 0.00003 -0.00006 -0.00003 2.06237 R7 2.06280 0.00000 0.00000 -0.00020 -0.00020 2.06260 R8 2.06280 0.00000 -0.00001 -0.00007 -0.00009 2.06272 R9 2.06242 0.00001 0.00001 -0.00028 -0.00027 2.06215 R10 2.06279 0.00000 0.00002 -0.00020 -0.00018 2.06262 R11 2.06280 0.00000 -0.00001 -0.00010 -0.00011 2.06269 R12 2.06243 -0.00001 0.00002 -0.00011 -0.00009 2.06234 A1 1.79317 -0.00001 0.00005 -0.00018 -0.00013 1.79303 A2 1.79324 0.00001 -0.00002 -0.00003 -0.00005 1.79319 A3 1.79317 0.00001 0.00004 -0.00013 -0.00009 1.79308 A4 1.87193 0.00000 -0.00006 -0.00016 -0.00022 1.87172 A5 1.87195 0.00000 -0.00003 0.00008 0.00005 1.87200 A6 1.92964 0.00000 0.00006 0.00010 0.00017 1.92981 A7 1.90993 0.00000 0.00005 0.00003 0.00008 1.91001 A8 1.93899 0.00000 -0.00002 0.00000 -0.00003 1.93896 A9 1.93897 0.00000 -0.00001 -0.00005 -0.00006 1.93892 A10 1.87197 -0.00001 -0.00009 -0.00003 -0.00012 1.87185 A11 1.87194 -0.00001 -0.00004 0.00055 0.00051 1.87245 A12 1.92960 0.00001 0.00007 -0.00029 -0.00023 1.92937 A13 1.90995 0.00001 0.00006 -0.00016 -0.00009 1.90985 A14 1.93900 0.00000 -0.00003 -0.00006 -0.00009 1.93892 A15 1.93896 0.00000 0.00002 0.00001 0.00003 1.93899 A16 1.87195 -0.00001 -0.00003 0.00026 0.00023 1.87218 A17 1.87194 -0.00001 -0.00004 -0.00019 -0.00023 1.87171 A18 1.92965 0.00000 -0.00003 0.00005 0.00002 1.92967 A19 1.90993 0.00001 0.00003 0.00000 0.00003 1.90996 A20 1.93898 0.00000 0.00002 0.00010 0.00011 1.93909 A21 1.93897 0.00001 0.00004 -0.00021 -0.00016 1.93881 D1 1.18738 0.00000 -0.00025 0.00105 0.00080 1.18818 D2 -3.04562 0.00000 -0.00024 0.00104 0.00080 -3.04482 D3 -0.92912 0.00000 -0.00022 0.00109 0.00087 -0.92825 D4 3.04506 0.00000 -0.00020 0.00084 0.00065 3.04571 D5 -1.18794 0.00000 -0.00018 0.00083 0.00065 -1.18729 D6 0.92856 0.00001 -0.00017 0.00089 0.00072 0.92928 D7 3.04488 0.00000 0.00015 0.00005 0.00020 3.04508 D8 -1.18810 0.00000 0.00015 0.00014 0.00029 -1.18781 D9 0.92835 0.00001 0.00020 0.00032 0.00051 0.92887 D10 1.18714 0.00000 0.00014 0.00018 0.00032 1.18746 D11 -3.04583 0.00000 0.00014 0.00026 0.00041 -3.04543 D12 -0.92939 0.00000 0.00019 0.00045 0.00063 -0.92875 D13 1.18770 0.00000 -0.00032 0.00101 0.00069 1.18839 D14 -3.04531 0.00000 -0.00032 0.00105 0.00073 -3.04458 D15 -0.92882 0.00001 -0.00030 0.00070 0.00040 -0.92842 D16 3.04538 0.00000 -0.00026 0.00077 0.00051 3.04588 D17 -1.18763 0.00000 -0.00026 0.00081 0.00054 -1.18709 D18 0.92886 0.00000 -0.00025 0.00046 0.00022 0.92908 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001451 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-7.995331D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454660 -0.219074 0.000288 2 6 0 0.331937 0.602336 -1.423846 3 1 0 -0.018616 0.094716 -2.324265 4 1 0 -0.014209 1.637499 -1.432390 5 1 0 1.419140 0.552422 -1.342853 6 6 0 0.329400 -1.864287 -0.001501 7 1 0 -0.018622 -2.389646 0.889684 8 1 0 -0.020450 -2.389290 -0.892253 9 1 0 1.416594 -1.770387 -0.002539 10 6 0 0.334836 0.600671 1.423568 11 1 0 -0.012053 1.635508 1.434815 12 1 0 -0.012953 0.091269 2.324117 13 1 0 1.421839 0.551537 1.339685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822527 0.000000 3 H 2.385821 1.091476 0.000000 4 H 2.386091 1.091537 1.782033 0.000000 5 H 2.431123 1.091358 1.799947 1.799972 0.000000 6 C 1.822492 2.847332 3.058438 3.798423 2.971068 7 H 2.385903 3.798324 4.062206 4.648650 3.963224 8 H 2.386421 3.058855 2.867220 4.062859 3.305924 9 H 2.430673 2.970927 3.305881 3.962999 2.681770 10 C 1.822365 2.847416 3.798312 3.058324 2.971721 11 H 2.386052 3.059039 4.062606 2.867207 3.307088 12 H 2.385708 3.798337 4.648387 4.062287 3.963612 13 H 2.430859 2.971123 3.963348 3.305443 2.682539 6 7 8 9 10 6 C 0.000000 7 H 1.091481 0.000000 8 H 1.091542 1.781938 0.000000 9 H 1.091242 1.799830 1.799925 0.000000 10 C 2.847256 3.058097 3.798568 2.970840 0.000000 11 H 3.798442 4.061905 4.649120 3.963223 1.091489 12 H 3.057761 2.865758 4.061806 3.304950 1.091529 13 H 2.971264 3.305750 3.963611 2.681962 1.091341 11 12 13 11 H 0.000000 12 H 1.782003 0.000000 13 H 1.800025 1.799883 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 0.000020 -0.000088 -0.521246 2 6 0 -1.602405 -0.367399 0.265470 3 1 0 -2.313713 0.383382 -0.083371 4 1 0 -1.915407 -1.353567 -0.082316 5 1 0 -1.509776 -0.345509 1.352669 6 6 0 0.482911 1.571354 0.265435 7 1 0 1.489074 1.811785 -0.082644 8 1 0 -0.214042 2.335902 -0.082685 9 1 0 0.454814 1.479942 1.352479 10 6 0 1.119382 -1.203853 0.265515 11 1 0 0.825390 -2.195533 -0.083033 12 1 0 2.129798 -0.981428 -0.082365 13 1 0 1.054208 -1.134183 1.352679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9086673 5.9080610 3.6674782 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 185.9596124761 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= 0.967325 0.000011 0.000025 0.253538 Ang= 29.37 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274736 A.U. after 6 cycles NFock= 6 Conv=0.85D-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 -0.000052639 -0.000032838 -0.000059288 2 6 -0.000001534 0.000031322 0.000003538 3 1 -0.000016132 -0.000020001 -0.000072679 4 1 -0.000015862 0.000028902 -0.000001247 5 1 0.000023781 -0.000004942 0.000014317 6 6 -0.000026010 -0.000004899 0.000005244 7 1 -0.000019700 -0.000039625 0.000059427 8 1 -0.000023813 0.000024511 -0.000035366 9 1 0.000094389 -0.000008277 -0.000002504 10 6 0.000029637 -0.000043966 0.000060902 11 1 -0.000019826 0.000058291 -0.000010982 12 1 -0.000010405 -0.000003109 0.000047326 13 1 0.000038113 0.000014632 -0.000008689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094389 RMS 0.000035206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096519 RMS 0.000033446 Search for a local minimum. Step number 58 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 7 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -4.16D-07 DEPred=-8.00D-09 R= 5.21D+01 Trust test= 5.21D+01 RLast= 2.71D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 -1 ITU= 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 1 0 -1 0 -1 1 Eigenvalues --- 0.00005 0.00234 0.00534 0.03193 0.03832 Eigenvalues --- 0.04642 0.05790 0.06020 0.06873 0.07496 Eigenvalues --- 0.08438 0.09186 0.10141 0.11059 0.12307 Eigenvalues --- 0.13355 0.14236 0.15419 0.16490 0.17942 Eigenvalues --- 0.18869 0.20649 0.22515 0.25905 0.31666 Eigenvalues --- 0.34019 0.35702 0.36433 0.36936 0.37257 Eigenvalues --- 0.37590 0.38403 0.41105 Eigenvalue 1 is 4.68D-05 Eigenvector: D18 D16 D15 D17 D13 1 0.40808 0.37616 0.36890 0.36771 0.33698 D14 D6 D3 D5 D2 1 0.32854 0.17440 0.16369 0.14861 0.13790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.07968104D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.02471 0.50120 0.02277 -0.01845 0.46977 Iteration 1 RMS(Cart)= 0.00071064 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44408 0.00006 0.00015 0.00004 0.00019 3.44427 R2 3.44401 0.00003 0.00031 0.00003 0.00034 3.44435 R3 3.44377 0.00010 0.00049 -0.00011 0.00039 3.44416 R4 2.06259 0.00007 0.00021 0.00001 0.00022 2.06281 R5 2.06271 0.00003 0.00010 0.00003 0.00012 2.06283 R6 2.06237 0.00003 0.00003 0.00000 0.00003 2.06240 R7 2.06260 0.00007 0.00019 0.00001 0.00020 2.06280 R8 2.06272 0.00002 0.00009 0.00002 0.00011 2.06282 R9 2.06215 0.00009 0.00028 0.00006 0.00034 2.06249 R10 2.06262 0.00006 0.00018 -0.00001 0.00017 2.06279 R11 2.06269 0.00004 0.00011 0.00003 0.00014 2.06283 R12 2.06234 0.00004 0.00008 -0.00005 0.00003 2.06237 A1 1.79303 0.00002 0.00015 -0.00014 0.00001 1.79304 A2 1.79319 0.00000 0.00006 0.00020 0.00026 1.79346 A3 1.79308 0.00000 0.00010 0.00003 0.00013 1.79320 A4 1.87172 0.00004 0.00019 0.00003 0.00022 1.87194 A5 1.87200 0.00000 -0.00007 -0.00005 -0.00011 1.87189 A6 1.92981 -0.00003 -0.00014 -0.00005 -0.00020 1.92961 A7 1.91001 -0.00001 -0.00006 -0.00001 -0.00007 1.90994 A8 1.93896 0.00000 0.00002 0.00007 0.00009 1.93905 A9 1.93892 0.00001 0.00006 0.00001 0.00007 1.93899 A10 1.87185 0.00001 0.00007 0.00001 0.00009 1.87194 A11 1.87245 -0.00007 -0.00051 -0.00008 -0.00059 1.87186 A12 1.92937 0.00004 0.00022 -0.00007 0.00016 1.92953 A13 1.90985 0.00002 0.00013 0.00010 0.00023 1.91008 A14 1.93892 -0.00001 0.00008 0.00005 0.00013 1.93905 A15 1.93899 0.00001 -0.00001 -0.00002 -0.00003 1.93897 A16 1.87218 -0.00003 -0.00022 0.00000 -0.00021 1.87197 A17 1.87171 0.00004 0.00019 -0.00006 0.00013 1.87184 A18 1.92967 0.00000 -0.00004 0.00012 0.00008 1.92975 A19 1.90996 -0.00001 0.00000 0.00004 0.00004 1.91000 A20 1.93909 -0.00001 -0.00010 -0.00002 -0.00012 1.93897 A21 1.93881 0.00000 0.00017 -0.00008 0.00009 1.93890 D1 1.18818 -0.00001 -0.00075 0.00000 -0.00075 1.18743 D2 -3.04482 0.00000 -0.00076 -0.00002 -0.00078 -3.04560 D3 -0.92825 -0.00001 -0.00082 -0.00007 -0.00088 -0.92914 D4 3.04571 0.00000 -0.00059 0.00005 -0.00053 3.04518 D5 -1.18729 0.00001 -0.00060 0.00003 -0.00056 -1.18785 D6 0.92928 0.00000 -0.00065 -0.00001 -0.00067 0.92861 D7 3.04508 0.00001 0.00001 0.00027 0.00028 3.04536 D8 -1.18781 0.00001 -0.00007 0.00035 0.00029 -1.18752 D9 0.92887 -0.00001 -0.00027 0.00024 -0.00002 0.92884 D10 1.18746 0.00001 -0.00013 0.00009 -0.00004 1.18742 D11 -3.04543 0.00000 -0.00020 0.00017 -0.00003 -3.04546 D12 -0.92875 -0.00001 -0.00041 0.00006 -0.00034 -0.92910 D13 1.18839 -0.00002 -0.00077 -0.00052 -0.00129 1.18710 D14 -3.04458 -0.00002 -0.00078 -0.00050 -0.00129 -3.04587 D15 -0.92842 0.00000 -0.00048 -0.00057 -0.00105 -0.92947 D16 3.04588 0.00000 -0.00056 -0.00060 -0.00116 3.04472 D17 -1.18709 0.00000 -0.00058 -0.00058 -0.00116 -1.18825 D18 0.92908 0.00003 -0.00028 -0.00065 -0.00092 0.92816 Item Value Threshold Converged? Maximum Force 0.000097 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.001872 0.000006 NO RMS Displacement 0.000711 0.000004 NO Predicted change in Energy=-1.255124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454512 -0.219088 0.000418 2 6 0 0.331774 0.602342 -1.424007 3 1 0 -0.018346 0.094336 -2.324518 4 1 0 -0.015050 1.637345 -1.432826 5 1 0 1.418997 0.553059 -1.342673 6 6 0 0.329550 -1.864497 -0.001576 7 1 0 -0.018467 -2.390072 0.889615 8 1 0 -0.020706 -2.388889 -0.892600 9 1 0 1.416940 -1.770799 -0.002931 10 6 0 0.334956 0.600711 1.423945 11 1 0 -0.011192 1.635904 1.434325 12 1 0 -0.013752 0.092082 2.324662 13 1 0 1.421989 0.550840 1.340676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822630 0.000000 3 H 2.386170 1.091593 0.000000 4 H 2.386139 1.091603 1.782134 0.000000 5 H 2.431079 1.091375 1.800112 1.800082 0.000000 6 C 1.822671 2.847562 3.058450 3.798700 2.971534 7 H 2.386206 3.798691 4.062381 4.649068 3.963766 8 H 2.386148 3.058447 2.866496 4.062319 3.306111 9 H 2.431081 2.971337 3.305835 3.963666 2.682393 10 C 1.822569 2.847954 3.798975 3.059126 2.971799 11 H 2.386130 3.058747 4.062682 2.867154 3.306011 12 H 2.386044 3.798983 4.649183 4.062825 3.964166 13 H 2.431118 2.972321 3.964417 3.307248 2.683351 6 7 8 9 10 6 C 0.000000 7 H 1.091589 0.000000 8 H 1.091599 1.782216 0.000000 9 H 1.091420 1.800148 1.800103 0.000000 10 C 2.847699 3.058628 3.798761 2.971654 0.000000 11 H 3.798779 4.062665 4.649045 3.963697 1.091581 12 H 3.058994 2.867137 4.062762 3.306796 1.091601 13 H 2.971349 3.305652 3.963697 2.682408 1.091358 11 12 13 11 H 0.000000 12 H 1.782159 0.000000 13 H 1.800039 1.800011 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 0.000083 -0.000122 -0.521162 2 6 0 -1.260375 -1.055796 0.265462 3 1 0 -2.235442 -0.710162 -0.082898 4 1 0 -1.091130 -2.076380 -0.082908 5 1 0 -1.187287 -0.994635 1.352668 6 6 0 -0.284437 1.619303 0.265375 7 1 0 0.502354 2.291073 -0.082837 8 1 0 -1.252983 1.982713 -0.083108 9 1 0 -0.268156 1.525371 1.352623 10 6 0 1.544672 -0.563299 0.265499 11 1 0 1.732863 -1.580760 -0.082215 12 1 0 2.343767 0.093421 -0.083439 13 1 0 1.455518 -0.529929 1.352697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9080413 5.9065415 3.6665111 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 185.9422303542 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= 0.972282 0.000031 -0.000027 -0.233809 Ang= 27.04 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683273179 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 -0.000013758 -0.000018283 -0.000014504 2 6 -0.000012228 0.000033922 0.000009422 3 1 0.000002425 -0.000003242 0.000008749 4 1 0.000008049 -0.000008683 -0.000000493 5 1 0.000008677 -0.000006958 -0.000009829 6 6 0.000009451 0.000006959 -0.000005616 7 1 0.000004051 -0.000000718 -0.000006853 8 1 0.000002060 0.000000486 0.000013180 9 1 -0.000016102 -0.000012543 0.000003916 10 6 -0.000004251 0.000002179 0.000019238 11 1 -0.000003528 0.000000909 0.000000512 12 1 -0.000001164 0.000006787 -0.000006642 13 1 0.000016318 -0.000000817 -0.000011078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033922 RMS 0.000010510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016248 RMS 0.000007499 Search for a local minimum. Step number 59 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 8 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 1.56D-06 DEPred=-1.26D-07 R=-1.24D+01 Trust test=-1.24D+01 RLast= 3.55D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 -1 ITU= -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00303 0.00453 0.02828 0.04125 Eigenvalues --- 0.04806 0.06408 0.06626 0.07431 0.07882 Eigenvalues --- 0.08488 0.10091 0.10888 0.11632 0.12348 Eigenvalues --- 0.13893 0.14537 0.16150 0.16952 0.17891 Eigenvalues --- 0.19440 0.22693 0.24064 0.28879 0.32254 Eigenvalues --- 0.34907 0.36514 0.36911 0.37152 0.37622 Eigenvalues --- 0.38112 0.39457 0.51359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-6.60953110D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.40864 0.06448 0.49261 0.03263 0.00164 Iteration 1 RMS(Cart)= 0.00055721 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44427 0.00000 -0.00008 0.00008 0.00001 3.44428 R2 3.44435 0.00001 -0.00004 -0.00001 -0.00005 3.44430 R3 3.44416 0.00001 0.00004 -0.00002 0.00002 3.44418 R4 2.06281 -0.00001 -0.00002 -0.00001 -0.00003 2.06279 R5 2.06283 -0.00001 -0.00002 -0.00004 -0.00006 2.06277 R6 2.06240 0.00001 0.00000 0.00004 0.00004 2.06244 R7 2.06280 -0.00001 -0.00003 0.00001 -0.00001 2.06279 R8 2.06282 -0.00001 -0.00001 -0.00005 -0.00006 2.06276 R9 2.06249 -0.00002 -0.00005 -0.00002 -0.00007 2.06242 R10 2.06279 0.00000 0.00000 -0.00002 -0.00002 2.06277 R11 2.06283 -0.00001 -0.00002 -0.00003 -0.00005 2.06278 R12 2.06237 0.00002 0.00001 0.00001 0.00002 2.06239 A1 1.79304 0.00001 0.00007 -0.00006 0.00001 1.79305 A2 1.79346 -0.00001 -0.00012 -0.00001 -0.00013 1.79332 A3 1.79320 0.00000 -0.00001 0.00017 0.00016 1.79336 A4 1.87194 -0.00001 -0.00002 0.00007 0.00005 1.87199 A5 1.87189 0.00001 0.00005 0.00000 0.00005 1.87194 A6 1.92961 0.00001 0.00004 -0.00008 -0.00003 1.92958 A7 1.90994 0.00000 -0.00002 0.00002 0.00000 1.90994 A8 1.93905 -0.00001 -0.00004 -0.00003 -0.00007 1.93898 A9 1.93899 0.00000 -0.00002 0.00002 0.00000 1.93899 A10 1.87194 0.00000 0.00000 0.00011 0.00011 1.87205 A11 1.87186 0.00000 0.00008 -0.00005 0.00003 1.87189 A12 1.92953 0.00001 0.00001 0.00007 0.00007 1.92960 A13 1.91008 -0.00001 -0.00008 -0.00006 -0.00014 1.90994 A14 1.93905 -0.00001 -0.00002 -0.00001 -0.00003 1.93902 A15 1.93897 -0.00001 0.00001 -0.00005 -0.00004 1.93892 A16 1.87197 0.00000 0.00003 -0.00012 -0.00009 1.87188 A17 1.87184 0.00000 0.00005 0.00005 0.00010 1.87194 A18 1.92975 -0.00001 -0.00008 0.00003 -0.00005 1.92970 A19 1.91000 0.00000 -0.00005 -0.00002 -0.00007 1.90992 A20 1.93897 0.00000 0.00001 -0.00001 0.00000 1.93897 A21 1.93890 0.00001 0.00005 0.00007 0.00011 1.93901 D1 1.18743 0.00000 0.00007 0.00041 0.00048 1.18791 D2 -3.04560 0.00000 0.00007 0.00047 0.00054 -3.04506 D3 -0.92914 0.00001 0.00011 0.00044 0.00055 -0.92859 D4 3.04518 0.00000 0.00004 0.00057 0.00061 3.04579 D5 -1.18785 0.00000 0.00004 0.00063 0.00067 -1.18718 D6 0.92861 0.00001 0.00008 0.00060 0.00068 0.92929 D7 3.04536 0.00000 -0.00022 0.00031 0.00009 3.04545 D8 -1.18752 -0.00001 -0.00027 0.00027 0.00000 -1.18752 D9 0.92884 0.00000 -0.00020 0.00021 0.00001 0.92885 D10 1.18742 0.00001 -0.00011 0.00029 0.00018 1.18760 D11 -3.04546 0.00000 -0.00016 0.00025 0.00009 -3.04537 D12 -0.92910 0.00001 -0.00009 0.00019 0.00010 -0.92899 D13 1.18710 0.00000 0.00040 0.00054 0.00094 1.18804 D14 -3.04587 -0.00001 0.00037 0.00048 0.00086 -3.04501 D15 -0.92947 0.00000 0.00041 0.00061 0.00102 -0.92845 D16 3.04472 0.00001 0.00043 0.00052 0.00095 3.04568 D17 -1.18825 0.00000 0.00041 0.00047 0.00087 -1.18737 D18 0.92816 0.00001 0.00045 0.00059 0.00104 0.92919 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002062 0.000006 NO RMS Displacement 0.000557 0.000004 NO Predicted change in Energy=-1.531189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454501 -0.219157 0.000432 2 6 0 0.331903 0.602287 -1.423926 3 1 0 -0.018539 0.094685 -2.324523 4 1 0 -0.014403 1.637432 -1.432449 5 1 0 1.419135 0.552451 -1.342780 6 6 0 0.329471 -1.864579 -0.001559 7 1 0 -0.018628 -2.390286 0.889514 8 1 0 -0.020729 -2.388940 -0.892584 9 1 0 1.416838 -1.771016 -0.002835 10 6 0 0.334888 0.600869 1.423885 11 1 0 -0.012126 1.635755 1.434619 12 1 0 -0.013057 0.091839 2.324638 13 1 0 1.421931 0.551931 1.340078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822635 0.000000 3 H 2.386206 1.091579 0.000000 4 H 2.386160 1.091570 1.782100 0.000000 5 H 2.431072 1.091395 1.800077 1.800072 0.000000 6 C 1.822644 2.847553 3.058756 3.798655 2.971241 7 H 2.386264 3.798733 4.062649 4.649091 3.963584 8 H 2.386126 3.058449 2.866853 4.062409 3.305702 9 H 2.431088 2.971388 3.306264 3.963554 2.682154 10 C 1.822580 2.847813 3.798907 3.058613 2.971931 11 H 2.386061 3.059034 4.062768 2.867070 3.306962 12 H 2.386111 3.798853 4.649165 4.062581 3.964000 13 H 2.431096 2.971601 3.964004 3.305794 2.682859 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 H 1.091568 1.782100 0.000000 9 H 1.091385 1.800096 1.800023 0.000000 10 C 2.847868 3.059009 3.798875 2.971865 0.000000 11 H 3.798899 4.062781 4.649099 3.964126 1.091569 12 H 3.058772 2.867152 4.062615 3.306351 1.091574 13 H 2.972033 3.306791 3.964186 2.683193 1.091367 11 12 13 11 H 0.000000 12 H 1.782081 0.000000 13 H 1.800037 1.800066 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 0.000124 0.000025 -0.521153 2 6 0 -0.687284 -1.493564 0.265396 3 1 0 -1.716292 -1.598791 -0.083339 4 1 0 -0.097231 -2.343453 -0.082529 5 1 0 -0.647917 -1.406787 1.352623 6 6 0 -0.950083 1.341837 0.265408 7 1 0 -0.526615 2.285767 -0.082764 8 1 0 -1.980950 1.255820 -0.083068 9 1 0 -0.895226 1.263942 1.352626 10 6 0 1.637180 0.151702 0.265509 11 1 0 2.242807 -0.686857 -0.083142 12 1 0 2.078181 1.087603 -0.082544 13 1 0 1.542380 0.142514 1.352712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9079087 5.9066802 3.6664846 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 185.9425233894 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= 0.975657 -0.000043 0.000021 -0.219302 Ang= -25.34 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275385 A.U. after 6 cycles NFock= 6 Conv=0.32D-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 -0.000021062 -0.000028371 -0.000010526 2 6 0.000011772 0.000009784 -0.000000529 3 1 -0.000003887 -0.000009930 0.000003526 4 1 -0.000002069 0.000009329 0.000002309 5 1 0.000001646 0.000007780 0.000001836 6 6 0.000007536 0.000000465 0.000008020 7 1 -0.000000530 0.000009090 0.000004914 8 1 -0.000007313 -0.000001200 -0.000010414 9 1 -0.000002845 -0.000004212 0.000002580 10 6 0.000006618 0.000004772 -0.000003264 11 1 -0.000002033 0.000012190 -0.000001407 12 1 -0.000001418 -0.000008034 0.000003542 13 1 0.000013586 -0.000001664 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028371 RMS 0.000008483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019041 RMS 0.000007582 Search for a local minimum. Step number 60 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 9 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -2.21D-06 DEPred=-1.53D-08 R= 1.44D+02 TightC=F SS= 1.41D+00 RLast= 2.78D-03 DXNew= 8.4090D-02 8.3447D-03 Trust test= 1.44D+02 RLast= 2.78D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 1 -1 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 0 ITU= -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 1 0 -1 0 Eigenvalues --- 0.00255 0.00462 0.00667 0.03528 0.04059 Eigenvalues --- 0.04977 0.05646 0.06543 0.07044 0.07684 Eigenvalues --- 0.08514 0.10943 0.11277 0.11964 0.13165 Eigenvalues --- 0.14298 0.14569 0.15096 0.15659 0.17586 Eigenvalues --- 0.20203 0.23122 0.24153 0.27308 0.32803 Eigenvalues --- 0.35946 0.36379 0.36674 0.37269 0.37450 Eigenvalues --- 0.37712 0.39987 0.45910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.51013 0.07500 -0.00843 0.42806 -0.00476 Iteration 1 RMS(Cart)= 0.00021868 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 0.00001 -0.00004 0.00004 0.00000 3.44428 R2 3.44430 0.00000 0.00000 0.00006 0.00005 3.44435 R3 3.44418 0.00001 0.00003 0.00000 0.00003 3.44421 R4 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R5 2.06277 0.00001 0.00002 0.00000 0.00002 2.06279 R6 2.06244 0.00000 -0.00002 0.00003 0.00001 2.06245 R7 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R8 2.06276 0.00001 0.00002 0.00000 0.00002 2.06278 R9 2.06242 0.00000 0.00001 0.00000 0.00001 2.06243 R10 2.06277 0.00001 0.00001 0.00002 0.00003 2.06280 R11 2.06278 0.00001 0.00001 0.00000 0.00002 2.06279 R12 2.06239 0.00001 0.00002 0.00000 0.00002 2.06241 A1 1.79305 0.00002 0.00005 0.00003 0.00007 1.79312 A2 1.79332 -0.00002 -0.00002 -0.00002 -0.00004 1.79328 A3 1.79336 0.00000 -0.00010 0.00001 -0.00009 1.79328 A4 1.87199 -0.00001 -0.00002 -0.00006 -0.00008 1.87191 A5 1.87194 0.00000 0.00000 -0.00001 -0.00001 1.87193 A6 1.92958 0.00001 0.00002 0.00002 0.00004 1.92962 A7 1.90994 0.00001 0.00000 0.00004 0.00004 1.90998 A8 1.93898 0.00001 0.00001 -0.00002 -0.00001 1.93897 A9 1.93899 0.00000 0.00000 0.00002 0.00002 1.93901 A10 1.87205 -0.00001 -0.00004 -0.00007 -0.00010 1.87194 A11 1.87189 -0.00001 0.00002 -0.00001 0.00001 1.87190 A12 1.92960 0.00001 0.00000 0.00007 0.00007 1.92967 A13 1.90994 0.00001 0.00001 0.00003 0.00004 1.90998 A14 1.93902 0.00000 -0.00001 -0.00004 -0.00004 1.93898 A15 1.93892 0.00000 0.00002 0.00001 0.00003 1.93895 A16 1.87188 0.00000 0.00003 -0.00003 0.00000 1.87188 A17 1.87194 -0.00001 -0.00001 -0.00003 -0.00003 1.87190 A18 1.92970 0.00000 -0.00002 -0.00001 -0.00002 1.92968 A19 1.90992 0.00000 0.00001 0.00003 0.00004 1.90996 A20 1.93897 0.00000 0.00000 0.00002 0.00002 1.93899 A21 1.93901 0.00000 -0.00003 0.00002 -0.00001 1.93900 D1 1.18791 0.00000 -0.00027 -0.00004 -0.00031 1.18760 D2 -3.04506 0.00000 -0.00029 -0.00003 -0.00031 -3.04537 D3 -0.92859 0.00000 -0.00028 0.00001 -0.00027 -0.92885 D4 3.04579 0.00000 -0.00036 -0.00003 -0.00039 3.04540 D5 -1.18718 0.00000 -0.00038 -0.00002 -0.00040 -1.18757 D6 0.92929 -0.00001 -0.00037 0.00002 -0.00035 0.92894 D7 3.04545 -0.00001 -0.00025 -0.00006 -0.00031 3.04514 D8 -1.18752 -0.00001 -0.00025 -0.00006 -0.00031 -1.18783 D9 0.92885 -0.00001 -0.00022 -0.00001 -0.00023 0.92862 D10 1.18760 0.00001 -0.00021 -0.00005 -0.00027 1.18734 D11 -3.04537 0.00001 -0.00021 -0.00006 -0.00027 -3.04563 D12 -0.92899 0.00001 -0.00018 0.00000 -0.00019 -0.92918 D13 1.18804 -0.00001 -0.00022 0.00014 -0.00007 1.18796 D14 -3.04501 0.00000 -0.00019 0.00015 -0.00004 -3.04506 D15 -0.92845 -0.00001 -0.00023 0.00015 -0.00009 -0.92853 D16 3.04568 0.00001 -0.00020 0.00017 -0.00003 3.04564 D17 -1.18737 0.00001 -0.00018 0.00017 0.00000 -1.18738 D18 0.92919 0.00000 -0.00022 0.00017 -0.00005 0.92915 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000768 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-6.045668D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454527 -0.219137 0.000354 2 6 0 0.331928 0.602398 -1.423923 3 1 0 -0.018248 0.094559 -2.324499 4 1 0 -0.014675 1.637453 -1.432603 5 1 0 1.419168 0.552857 -1.342621 6 6 0 0.329446 -1.864591 -0.001555 7 1 0 -0.018542 -2.390078 0.889695 8 1 0 -0.020936 -2.389092 -0.892440 9 1 0 1.416824 -1.771110 -0.002981 10 6 0 0.334907 0.600800 1.423854 11 1 0 -0.012019 1.635732 1.434602 12 1 0 -0.013102 0.091737 2.324573 13 1 0 1.421959 0.551744 1.340054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822635 0.000000 3 H 2.386144 1.091586 0.000000 4 H 2.386161 1.091581 1.782138 0.000000 5 H 2.431109 1.091400 1.800079 1.800097 0.000000 6 C 1.822672 2.847661 3.058631 3.798767 2.971533 7 H 2.386209 3.798759 4.062568 4.649096 3.963725 8 H 2.386165 3.058758 2.866936 4.062620 3.306301 9 H 2.431169 2.971466 3.305993 3.963749 2.682436 10 C 1.822595 2.847779 3.798835 3.058791 2.971751 11 H 2.386089 3.058962 4.062769 2.867207 3.306642 12 H 2.386104 3.798822 4.649075 4.062710 3.963880 13 H 2.431101 2.971582 3.963857 3.306101 2.682677 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091579 1.782137 0.000000 9 H 1.091390 1.800075 1.800053 0.000000 10 C 2.847802 3.058694 3.798855 2.971929 0.000000 11 H 3.798869 4.062526 4.649130 3.964191 1.091584 12 H 3.058665 2.866760 4.062480 3.306418 1.091582 13 H 2.971898 3.306386 3.964151 2.683174 1.091380 11 12 13 11 H 0.000000 12 H 1.782125 0.000000 13 H 1.800072 1.800079 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 0.000078 -0.000008 -0.521172 2 6 0 -0.704456 -1.485566 0.265435 3 1 0 -1.734738 -1.578651 -0.083009 4 1 0 -0.124479 -2.342248 -0.082806 5 1 0 -0.663762 -1.399412 1.352668 6 6 0 -0.934448 1.352792 0.265420 7 1 0 -0.499808 2.291673 -0.082645 8 1 0 -1.966215 1.278925 -0.083212 9 1 0 -0.880641 1.274242 1.352650 10 6 0 1.638789 0.132782 0.265495 11 1 0 2.234687 -0.712766 -0.083088 12 1 0 2.090550 1.063521 -0.082626 13 1 0 1.543854 0.124788 1.352709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075004 5.9069464 3.6664855 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 185.9414955497 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= 0.999983 0.000004 -0.000014 0.005788 Ang= 0.66 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683275343 A.U. after 5 cycles NFock= 5 Conv=0.87D-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 -0.000000923 -0.000027751 -0.000004036 2 6 0.000006596 0.000003305 -0.000006225 3 1 -0.000000878 -0.000000905 0.000002003 4 1 0.000000734 0.000001711 0.000001600 5 1 -0.000001994 0.000006066 0.000003956 6 6 -0.000000140 0.000003428 0.000004704 7 1 -0.000001487 0.000003908 0.000000070 8 1 -0.000003820 0.000000689 -0.000003151 9 1 -0.000007072 0.000001748 -0.000001745 10 6 0.000002488 0.000006184 0.000001281 11 1 0.000001880 0.000001734 0.000001023 12 1 0.000000351 -0.000001026 0.000001157 13 1 0.000004265 0.000000908 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027751 RMS 0.000005446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013440 RMS 0.000004468 Search for a local minimum. Step number 61 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 10 11 13 14 12 16 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 4.24D-08 DEPred=-6.05D-09 R=-7.02D+00 Trust test=-7.02D+00 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 1 -1 0 1 -1 0 -1 0 -1 0 -1 0 0 -1 1 ITU= 0 -1 -1 0 -1 0 -1 1 -1 1 0 -1 1 -1 -1 1 -1 1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 1 0 -1 Eigenvalues --- 0.00000 0.00226 0.00341 0.00638 0.03090 Eigenvalues --- 0.04015 0.05024 0.06119 0.06293 0.07265 Eigenvalues --- 0.07603 0.08575 0.09710 0.10278 0.11624 Eigenvalues --- 0.12371 0.13411 0.14382 0.16914 0.17332 Eigenvalues --- 0.19240 0.20082 0.21812 0.27384 0.31330 Eigenvalues --- 0.34929 0.35396 0.36722 0.37102 0.37247 Eigenvalues --- 0.37753 0.39331 0.44918 Eigenvalue 1 is 2.64D-08 Eigenvector: D16 D18 D13 D15 D17 1 0.37227 0.34270 0.34259 0.31302 0.30491 D14 D2 D1 D3 D11 1 0.27523 -0.21365 -0.20479 -0.20053 -0.19543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.15859305D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98309 -0.25572 -0.07836 -0.00625 0.35724 Iteration 1 RMS(Cart)= 0.00154803 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44428 0.00001 -0.00004 -0.00029 -0.00032 3.44396 R2 3.44435 -0.00001 -0.00001 0.00046 0.00045 3.44481 R3 3.44421 0.00001 0.00003 -0.00017 -0.00014 3.44407 R4 2.06280 0.00000 0.00000 0.00004 0.00005 2.06284 R5 2.06279 0.00000 0.00001 -0.00006 -0.00005 2.06274 R6 2.06245 0.00000 -0.00001 -0.00001 -0.00002 2.06243 R7 2.06280 0.00000 0.00000 0.00006 0.00007 2.06287 R8 2.06278 0.00000 0.00001 -0.00009 -0.00008 2.06270 R9 2.06243 -0.00001 0.00000 -0.00002 -0.00003 2.06240 R10 2.06280 0.00000 0.00001 0.00013 0.00013 2.06293 R11 2.06279 0.00000 0.00001 -0.00012 -0.00012 2.06267 R12 2.06241 0.00000 0.00002 0.00019 0.00021 2.06262 A1 1.79312 0.00001 0.00004 -0.00004 0.00000 1.79313 A2 1.79328 -0.00001 -0.00004 0.00019 0.00015 1.79343 A3 1.79328 0.00000 -0.00005 0.00032 0.00026 1.79354 A4 1.87191 0.00000 -0.00001 -0.00017 -0.00018 1.87172 A5 1.87193 0.00000 0.00001 0.00030 0.00031 1.87224 A6 1.92962 0.00000 0.00002 -0.00016 -0.00014 1.92948 A7 1.90998 0.00000 0.00000 0.00002 0.00002 1.91000 A8 1.93897 0.00000 0.00000 0.00005 0.00005 1.93902 A9 1.93901 0.00000 0.00000 -0.00004 -0.00004 1.93897 A10 1.87194 0.00000 -0.00001 0.00037 0.00035 1.87230 A11 1.87190 0.00000 0.00002 -0.00010 -0.00009 1.87181 A12 1.92967 0.00000 0.00000 0.00017 0.00018 1.92984 A13 1.90998 0.00000 -0.00001 -0.00022 -0.00023 1.90976 A14 1.93898 0.00000 -0.00001 -0.00019 -0.00020 1.93878 A15 1.93895 0.00000 0.00001 -0.00001 -0.00001 1.93895 A16 1.87188 0.00000 0.00002 -0.00009 -0.00007 1.87181 A17 1.87190 0.00000 0.00001 0.00004 0.00005 1.87195 A18 1.92968 0.00000 -0.00002 0.00021 0.00019 1.92987 A19 1.90996 0.00000 0.00000 -0.00030 -0.00030 1.90966 A20 1.93899 0.00000 0.00000 -0.00008 -0.00008 1.93891 A21 1.93900 0.00000 0.00000 0.00020 0.00020 1.93920 D1 1.18760 0.00000 -0.00015 -0.00162 -0.00177 1.18583 D2 -3.04537 0.00000 -0.00015 -0.00153 -0.00169 -3.04706 D3 -0.92885 -0.00001 -0.00015 -0.00148 -0.00163 -0.93048 D4 3.04540 0.00000 -0.00020 -0.00124 -0.00144 3.04395 D5 -1.18757 0.00000 -0.00021 -0.00115 -0.00136 -1.18894 D6 0.92894 0.00000 -0.00020 -0.00110 -0.00130 0.92764 D7 3.04514 -0.00001 -0.00019 -0.00096 -0.00115 3.04398 D8 -1.18783 -0.00001 -0.00020 -0.00108 -0.00128 -1.18911 D9 0.92862 -0.00001 -0.00017 -0.00106 -0.00124 0.92738 D10 1.18734 0.00000 -0.00015 -0.00125 -0.00140 1.18594 D11 -3.04563 0.00000 -0.00015 -0.00137 -0.00152 -3.04716 D12 -0.92918 0.00000 -0.00013 -0.00135 -0.00148 -0.93066 D13 1.18796 0.00000 -0.00005 0.00286 0.00281 1.19078 D14 -3.04506 0.00000 -0.00004 0.00250 0.00246 -3.04260 D15 -0.92853 0.00000 -0.00005 0.00289 0.00284 -0.92569 D16 3.04564 0.00000 -0.00003 0.00298 0.00294 3.04859 D17 -1.18738 0.00000 -0.00002 0.00261 0.00258 -1.18479 D18 0.92915 0.00000 -0.00004 0.00300 0.00297 0.93212 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004778 0.000006 NO RMS Displacement 0.001548 0.000004 NO Predicted change in Energy=-1.290460D-08 Optimization stopped. -- Number of steps exceeded, NStep= 61 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8225 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8229 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8225 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7386 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7562 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2418 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2713 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5512 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4348 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0975 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0947 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2746 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2469 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5718 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4211 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.084 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0935 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.247 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2551 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5733 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4156 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0915 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 67.9431 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.5836 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.3127 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.4057 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -68.121 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.1499 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4074 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.1311 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.1352 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 67.9493 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.5891 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.3228 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.2266 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.3283 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.0382 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.6712 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -67.8837 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.4064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454527 -0.219137 0.000354 2 6 0 0.331928 0.602398 -1.423923 3 1 0 -0.018248 0.094559 -2.324499 4 1 0 -0.014675 1.637453 -1.432603 5 1 0 1.419168 0.552857 -1.342621 6 6 0 0.329446 -1.864591 -0.001555 7 1 0 -0.018542 -2.390078 0.889695 8 1 0 -0.020936 -2.389092 -0.892440 9 1 0 1.416824 -1.771110 -0.002981 10 6 0 0.334907 0.600800 1.423854 11 1 0 -0.012019 1.635732 1.434602 12 1 0 -0.013102 0.091737 2.324573 13 1 0 1.421959 0.551744 1.340054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822635 0.000000 3 H 2.386144 1.091586 0.000000 4 H 2.386161 1.091581 1.782138 0.000000 5 H 2.431109 1.091400 1.800079 1.800097 0.000000 6 C 1.822672 2.847661 3.058631 3.798767 2.971533 7 H 2.386209 3.798759 4.062568 4.649096 3.963725 8 H 2.386165 3.058758 2.866936 4.062620 3.306301 9 H 2.431169 2.971466 3.305993 3.963749 2.682436 10 C 1.822595 2.847779 3.798835 3.058791 2.971751 11 H 2.386089 3.058962 4.062769 2.867207 3.306642 12 H 2.386104 3.798822 4.649075 4.062710 3.963880 13 H 2.431101 2.971582 3.963857 3.306101 2.682677 6 7 8 9 10 6 C 0.000000 7 H 1.091586 0.000000 8 H 1.091579 1.782137 0.000000 9 H 1.091390 1.800075 1.800053 0.000000 10 C 2.847802 3.058694 3.798855 2.971929 0.000000 11 H 3.798869 4.062526 4.649130 3.964191 1.091584 12 H 3.058665 2.866760 4.062480 3.306418 1.091582 13 H 2.971898 3.306386 3.964151 2.683174 1.091380 11 12 13 11 H 0.000000 12 H 1.782125 0.000000 13 H 1.800072 1.800079 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 0.000078 -0.000008 -0.521172 2 6 0 -0.704456 -1.485566 0.265435 3 1 0 -1.734738 -1.578651 -0.083009 4 1 0 -0.124479 -2.342248 -0.082806 5 1 0 -0.663762 -1.399412 1.352668 6 6 0 -0.934448 1.352792 0.265420 7 1 0 -0.499808 2.291673 -0.082645 8 1 0 -1.966215 1.278925 -0.083212 9 1 0 -0.880641 1.274242 1.352650 10 6 0 1.638789 0.132782 0.265495 11 1 0 2.234687 -0.712766 -0.083088 12 1 0 2.090550 1.063521 -0.082626 13 1 0 1.543854 0.124788 1.352709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075004 5.9069464 3.6664855 ********************************************************************** 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 -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60268 -0.58062 -0.58060 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17624 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02775 -0.00495 Alpha virt. eigenvalues -- -0.00490 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48794 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59305 0.59310 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71070 0.71073 0.71731 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80388 0.80390 1.09275 Alpha virt. eigenvalues -- 1.10797 1.10803 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31730 1.31732 1.39901 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84396 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91313 1.91316 Alpha virt. eigenvalues -- 2.14998 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42225 2.42228 2.59525 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63300 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99011 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971347 0.250605 -0.030589 -0.030589 -0.032216 0.250609 2 C 0.250605 5.162917 0.381890 0.381889 0.376170 -0.030116 3 H -0.030589 0.381890 0.462080 -0.014793 -0.018450 -0.000572 4 H -0.030589 0.381889 -0.014793 0.462081 -0.018448 0.002099 5 H -0.032216 0.376170 -0.018450 -0.018448 0.492237 -0.004102 6 C 0.250609 -0.030116 -0.000572 0.002099 -0.004102 5.162912 7 H -0.030585 0.002099 0.000001 -0.000053 0.000005 0.381887 8 H -0.030590 -0.000571 0.001494 0.000001 -0.000283 0.381891 9 H -0.032212 -0.004102 -0.000283 0.000005 0.004026 0.376170 10 C 0.250597 -0.030109 0.002099 -0.000572 -0.004101 -0.030110 11 H -0.030593 -0.000572 0.000001 0.001493 -0.000283 0.002099 12 H -0.030589 0.002099 -0.000052 0.000001 0.000005 -0.000574 13 H -0.032215 -0.004102 0.000005 -0.000283 0.004025 -0.004098 7 8 9 10 11 12 1 S -0.030585 -0.030590 -0.032212 0.250597 -0.030593 -0.030589 2 C 0.002099 -0.000571 -0.004102 -0.030109 -0.000572 0.002099 3 H 0.000001 0.001494 -0.000283 0.002099 0.000001 -0.000052 4 H -0.000053 0.000001 0.000005 -0.000572 0.001493 0.000001 5 H 0.000005 -0.000283 0.004026 -0.004101 -0.000283 0.000005 6 C 0.381887 0.381891 0.376170 -0.030110 0.002099 -0.000574 7 H 0.462086 -0.014792 -0.018449 -0.000573 0.000001 0.001495 8 H -0.014792 0.462081 -0.018452 0.002099 -0.000052 0.000001 9 H -0.018449 -0.018452 0.492235 -0.004098 0.000005 -0.000283 10 C -0.000573 0.002099 -0.004098 5.162910 0.381891 0.381890 11 H 0.000001 -0.000052 0.000005 0.381891 0.462079 -0.014793 12 H 0.001495 0.000001 -0.000283 0.381890 -0.014793 0.462082 13 H -0.000283 0.000005 0.004021 0.376173 -0.018450 -0.018448 13 1 S -0.032215 2 C -0.004102 3 H 0.000005 4 H -0.000283 5 H 0.004025 6 C -0.004098 7 H -0.000283 8 H 0.000005 9 H 0.004021 10 C 0.376173 11 H -0.018450 12 H -0.018448 13 H 0.492229 Mulliken charges: 1 1 S 0.557021 2 C -0.488097 3 H 0.217170 4 H 0.217168 5 H 0.201415 6 C -0.488093 7 H 0.217163 8 H 0.217171 9 H 0.201418 10 C -0.488097 11 H 0.217174 12 H 0.217167 13 H 0.201421 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557021 2 C 0.147657 6 C 0.147657 10 C 0.147664 Electronic spatial extent (au): = 413.9546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8895 YY= -22.8905 ZZ= -30.6369 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5828 YY= 2.5818 ZZ= -5.1646 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9204 YYY= -0.7212 ZZZ= 5.4635 XYY= -2.9193 XXY= 0.7226 XXZ= -0.7847 XZZ= -0.0009 YZZ= -0.0009 YYZ= -0.7841 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2172 YYYY= -194.1949 ZZZZ= -76.3855 XXXY= -0.0010 XXXZ= 2.5084 YYYX= 0.0022 YYYZ= -0.6180 ZZZX= -0.0010 ZZZY= -0.0010 XXYY= -64.7351 XXZZ= -50.5164 YYZZ= -50.5172 XXYZ= 0.6212 YYXZ= -2.5063 ZZXY= -0.0014 N-N= 1.859414955497D+02 E-N=-1.583507108833D+03 KE= 5.151294987952D+02 SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Sun Jan 26 18:10:51 2014. Job cpu time: 0 days 0 hours 47 minutes 56.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1